Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6468. 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_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=3,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; --------- EX3_CT_TS --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.9116 1.40884 0. C -0.91217 -0.10669 -0.00001 C 0.41509 -0.7626 -0.0003 C 1.57199 -0.07834 -0.00061 C 1.57254 1.37867 -0.0006 C 0.41614 2.06377 -0.00029 C -1.99002 2.14599 0.00027 C -1.99111 -0.84316 0.00024 H 0.39625 -1.85317 -0.00033 H 2.53912 -0.58019 -0.00084 H 2.54004 1.87979 -0.00084 H 0.39809 3.15436 -0.00031 H -2.39486 3.10497 0.00077 H -2.39573 -1.8023 0.00073 S -3.88793 0.65074 -0.00045 O -4.53419 0.65063 1.26323 O -4.53103 0.65069 -1.26576 Add virtual bond connecting atoms S15 and C7 Dist= 4.57D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.56D+00. 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 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.041 calculate D2E/DX2 analytically ! ! R16 R(8,15) 2.4145 calculate D2E/DX2 analytically ! ! 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) 124.3333 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) 110.8661 calculate D2E/DX2 analytically ! ! A30 A(16,15,17) 125.9723 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0003 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9995 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9986 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0005 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) -0.029 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) -0.0028 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) -179.9592 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) -179.9725 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.0027 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) -179.9987 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) 179.9986 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) -0.0027 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0002 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) 0.0 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) 107.5741 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) -72.5632 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911602 1.408840 0.000000 2 6 0 -0.912167 -0.106694 -0.000010 3 6 0 0.415086 -0.762600 -0.000304 4 6 0 1.571987 -0.078343 -0.000607 5 6 0 1.572536 1.378668 -0.000603 6 6 0 0.416139 2.063772 -0.000293 7 6 0 -1.990016 2.145992 0.000266 8 6 0 -1.991107 -0.843161 0.000237 9 1 0 0.396253 -1.853171 -0.000325 10 1 0 2.539117 -0.580189 -0.000842 11 1 0 2.540037 1.879790 -0.000836 12 1 0 0.398086 3.154356 -0.000307 13 1 0 -2.394863 3.104974 0.000770 14 1 0 -2.395734 -1.802303 0.000727 15 16 0 -3.887931 0.650737 -0.000450 16 8 0 -4.534187 0.650632 1.263231 17 8 0 -4.531030 0.650690 -1.265757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515534 0.000000 3 C 2.544652 1.480477 0.000000 4 C 2.894811 2.484316 1.344108 0.000000 5 C 2.484321 2.894832 2.434075 1.457011 0.000000 6 C 1.480484 2.544665 2.826372 2.434059 1.344106 7 C 1.306281 2.497269 3.774179 4.199468 3.644251 8 C 2.497367 1.306329 2.407541 3.644254 4.199533 9 H 3.514427 2.182234 1.090734 2.128935 3.439248 10 H 3.982926 3.483613 2.131849 1.089582 2.184353 11 H 3.483620 3.982943 3.390817 2.184355 1.089579 12 H 2.182226 3.514429 3.916993 3.439242 2.128944 13 H 2.253205 3.537400 4.780580 5.086198 4.326706 14 H 3.537526 2.253012 2.996947 4.326066 5.085838 15 S 3.071360 3.070647 4.529181 5.508381 5.508773 16 O 3.910723 3.910032 5.299910 6.278061 6.278485 17 O 3.908605 3.907930 5.297436 6.275262 6.275674 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 4.656993 2.592221 0.000000 10 H 3.390806 5.286313 4.537850 2.492459 0.000000 11 H 2.131852 4.537868 5.286372 4.304742 2.459979 12 H 1.090733 2.592263 4.657079 5.007527 4.304746 13 H 2.997638 1.040936 3.968726 5.689774 6.158294 14 H 4.780499 3.969086 1.040998 2.792451 5.083928 15 S 4.530087 2.416168 2.414472 4.962236 6.543862 16 O 5.300866 3.209983 3.208399 5.672287 7.290023 17 O 5.298366 3.208659 3.207108 5.669987 7.287115 11 12 13 14 15 11 H 0.000000 12 H 2.492483 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 7.287709 5.671498 3.491534 3.490078 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 0.5691822 0.5091300 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.455151265916 1.432578768143 -0.000793355372 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 -1.454083565918 -1.431365436932 -0.000774458111 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 -3.962228242921 -2.670848149994 -0.000218878628 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 -6.148454297919 -1.377789819097 0.000353708390 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 -6.149491762116 1.375561943503 0.000346149486 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 -3.964218133365 2.670220879659 -0.000239665615 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 0.582755849651 2.825594169820 -0.001296022524 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 0.584817550198 -2.823086369470 -0.001241220466 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 -3.926639027254 -4.731728668402 -0.000179194379 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 -7.976065131249 -2.326141323001 0.000797794031 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 -7.977803686974 2.322545279646 0.000786455675 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 -3.930102910894 4.731125964623 -0.000213209450 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 1.347805802377 4.637807517451 -0.002248444495 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 1.349451769164 -4.635602070755 -0.002167186271 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 4.169295427817 -0.000028273081 0.000057021387 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 5.390542279551 -0.000226692307 -2.387953987944 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 5.384576414149 -0.000117088201 2.391140725411 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 309.1097616052 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) = 0.140728730935 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -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=6.78D-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 -0.00001 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 0.07734 35 11 H 1S -0.00075 0.00004 0.10682 0.14702 -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 0.00000 43 1D 0 0.09167 0.00023 -0.00264 0.00960 0.00000 44 1D+1 -0.00020 0.09849 -0.00006 0.00001 0.00000 45 1D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 46 1D+2 0.02147 -0.00012 0.00079 -0.00073 0.00000 47 1D-2 0.00000 0.00000 0.00000 -0.00001 0.00262 48 16 O 1S 0.45069 -0.58828 -0.01018 0.04064 -0.00001 49 1PX -0.09761 0.11248 -0.00369 0.01236 0.00000 50 1PY 0.00001 -0.00001 0.00000 0.00001 -0.00527 51 1PZ 0.25285 -0.15879 -0.00335 0.00921 0.00000 52 17 O 1S 0.45042 0.58844 -0.01090 0.04090 -0.00001 53 1PX -0.09692 -0.11213 -0.00357 0.01236 0.00000 54 1PY 0.00000 0.00001 0.00000 0.00001 -0.00527 55 1PZ -0.25302 -0.15920 0.00353 -0.00923 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.90018 -0.82363 -0.76824 -0.74206 -0.71198 1 1 C 1S -0.20327 -0.06340 -0.20704 0.02184 0.15593 2 1PX -0.16076 0.27157 0.00535 -0.08456 -0.18376 3 1PY -0.13119 0.02825 0.30351 -0.12559 0.07346 4 1PZ 0.00005 -0.00007 -0.00001 0.00004 0.00005 5 2 C 1S 0.20310 -0.06356 -0.20726 0.02142 -0.15587 6 1PX 0.16085 0.27159 0.00562 -0.08430 0.18378 7 1PY -0.13115 -0.02796 -0.30339 0.12576 0.07350 8 1PZ -0.00004 -0.00006 -0.00001 0.00004 -0.00005 9 3 C 1S -0.24533 -0.25540 0.23853 0.02413 -0.15140 10 1PX 0.21898 -0.12180 -0.04772 0.00336 -0.25590 11 1PY -0.01332 0.01709 -0.20468 0.05989 0.02084 12 1PZ -0.00006 0.00003 0.00001 0.00000 0.00006 13 4 C 1S -0.28950 0.26704 -0.06491 -0.04639 0.22045 14 1PX -0.06380 -0.21376 0.07909 0.07962 -0.09369 15 1PY 0.18924 0.15145 -0.18702 -0.00755 -0.13192 16 1PZ 0.00002 0.00005 -0.00002 -0.00002 0.00002 17 5 C 1S 0.28961 0.26691 -0.06507 -0.04691 -0.22039 18 1PX 0.06364 -0.21364 0.07898 0.07976 0.09362 19 1PY 0.18927 -0.15168 0.18698 0.00730 -0.13193 20 1PZ -0.00002 0.00005 -0.00002 -0.00002 -0.00002 21 6 C 1S 0.24533 -0.25539 0.23858 0.02437 0.15128 22 1PX -0.21904 -0.12164 -0.04766 0.00402 0.25595 23 1PY -0.01346 -0.01718 0.20463 -0.05985 0.02106 24 1PZ 0.00006 0.00003 0.00001 0.00001 -0.00006 25 7 C 1S -0.34901 0.28400 0.22056 -0.13902 -0.30094 26 1PX 0.08134 0.05652 0.06791 0.07097 -0.18103 27 1PY 0.02016 -0.01476 0.18420 -0.08879 -0.13132 28 1PZ 0.00000 -0.00003 -0.00005 0.00004 0.00009 29 8 C 1S 0.34903 0.28397 0.22063 -0.13839 0.30098 30 1PX -0.08129 0.05665 0.06819 0.07158 0.18086 31 1PY 0.02005 0.01480 -0.18426 0.08867 -0.13129 32 1PZ 0.00000 -0.00003 -0.00005 0.00003 -0.00009 33 9 H 1S -0.09936 -0.12384 0.23093 -0.02638 -0.08462 34 10 H 1S -0.14561 0.19025 -0.02063 -0.06214 0.18963 35 11 H 1S 0.14567 0.19016 -0.02074 -0.06254 -0.18953 36 12 H 1S 0.09937 -0.12383 0.23095 -0.02624 0.08459 37 13 H 1S -0.14864 0.14916 0.22046 -0.10239 -0.27341 38 14 H 1S 0.14869 0.14914 0.22059 -0.10187 0.27336 39 15 S 1S 0.00010 0.16339 0.13071 0.47334 -0.00055 40 1PX -0.00013 -0.12590 -0.04836 -0.08186 -0.00008 41 1PY -0.05249 -0.00011 -0.00014 -0.00015 -0.14250 42 1PZ 0.00000 -0.00015 -0.00007 -0.00014 0.00000 43 1D 0 -0.00002 -0.01565 -0.00760 -0.01120 -0.00001 44 1D+1 0.00000 0.00001 0.00001 0.00001 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 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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 4.310101 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 -0.151667 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 1.689899 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 1.689899 16 O -0.698535 17 O -0.698564 APT charges: 1 1 C -0.174778 2 C -0.174146 3 C -0.094859 4 C -0.205808 5 C -0.206510 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 2.423682 16 O -1.128116 17 O -1.127216 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.174778 2 C -0.174146 3 C 0.076565 4 C -0.006356 5 C -0.006987 6 C 0.077016 7 C 0.020473 8 C 0.019942 15 S 2.423682 16 O -1.128116 17 O -1.127216 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7893 Y= -0.0003 Z= -0.0044 Tot= 3.7893 N-N= 3.091097616052D+02 E-N=-5.492371247166D+02 KE=-3.244359892590D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196711 -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 -0.416838 17 O -0.536372 -0.522581 18 O -0.529821 -0.471466 19 O -0.503659 -0.489876 20 O -0.483419 -0.461688 21 O -0.457928 -0.261932 22 O -0.453340 -0.258198 23 O -0.453184 -0.432659 24 O -0.413097 -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 -0.306945 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 0.085977 -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 0.161173 -0.180024 41 V 0.184400 -0.187862 42 V 0.191828 -0.214694 43 V 0.193730 -0.241868 44 V 0.207390 -0.215412 45 V 0.209796 -0.235884 46 V 0.213291 -0.233373 47 V 0.215524 -0.231475 48 V 0.218094 -0.176116 49 V 0.223673 -0.192691 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=-3.244359892590D+01 Exact polarizability: 202.153 -0.075 131.259 -0.023 0.000 45.008 Approx polarizability: 147.650 -0.072 117.977 -0.030 0.000 39.734 Calling FoFJK, ICntrl= 100127 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 0.000030288 -0.000066073 -0.000006759 2 6 0.000029730 0.000065366 -0.000006944 3 6 -0.000045413 0.000027630 -0.000001036 4 6 0.000051428 -0.000033592 0.000002707 5 6 0.000051275 0.000033170 0.000002939 6 6 -0.000045711 -0.000027597 -0.000001139 7 6 -0.052882253 -0.041592499 0.000011561 8 6 -0.052925008 0.041612322 0.000012222 9 1 0.000002222 -0.000032967 0.000001070 10 1 -0.000009699 0.000000661 -0.000000946 11 1 -0.000009528 -0.000000523 -0.000001000 12 1 0.000002172 0.000033320 0.000001066 13 1 0.000009482 0.000008403 -0.000012523 14 1 0.000010429 -0.000008796 -0.000012575 15 16 0.105797406 -0.000018857 -0.000012792 16 8 -0.000016228 0.000000178 0.000050887 17 8 -0.000050592 -0.000000145 -0.000026739 ------------------------------------------------------------------- Cartesian Forces: Max 0.105797406 RMS 0.019927435 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064251578 RMS 0.009692942 Search for a saddle point. Step number 1 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05115 -0.01319 0.00302 0.00367 0.00583 Eigenvalues --- 0.00697 0.00971 0.00983 0.01469 0.01997 Eigenvalues --- 0.02144 0.02349 0.02354 0.02902 0.02992 Eigenvalues --- 0.03692 0.03762 0.05097 0.05132 0.07420 Eigenvalues --- 0.10196 0.10428 0.10901 0.11113 0.11173 Eigenvalues --- 0.11606 0.13857 0.14374 0.15382 0.24639 Eigenvalues --- 0.26056 0.26857 0.27633 0.27726 0.27937 Eigenvalues --- 0.28132 0.37132 0.38050 0.41904 0.50587 Eigenvalues --- 0.52218 0.67023 0.72135 0.76487 0.78084 Eigenvectors required to have negative eigenvalues: R14 R16 A25 A24 A21 1 0.65491 0.65388 -0.16099 -0.15897 -0.15896 A19 A22 A5 A2 R1 1 0.13479 0.13451 0.05621 0.05617 0.04258 RFO step: Lambda0=6.614324186D-02 Lambda=-1.31974004D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.263 Iteration 1 RMS(Cart)= 0.03354274 RMS(Int)= 0.00385584 Iteration 2 RMS(Cart)= 0.00517588 RMS(Int)= 0.00004763 Iteration 3 RMS(Cart)= 0.00000908 RMS(Int)= 0.00004727 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86394 -0.00567 0.00000 0.01303 0.01309 2.87703 R2 2.79771 -0.00031 0.00000 0.00286 0.00286 2.80057 R3 2.46851 -0.00275 0.00000 -0.01550 -0.01554 2.45297 R4 2.79770 -0.00031 0.00000 0.00244 0.00245 2.80015 R5 2.46860 -0.00274 0.00000 -0.00819 -0.00809 2.46051 R6 2.54000 0.00039 0.00000 -0.00092 -0.00092 2.53908 R7 2.06119 0.00003 0.00000 0.00053 0.00053 2.06172 R8 2.75335 0.00073 0.00000 -0.00082 -0.00083 2.75252 R9 2.05901 -0.00001 0.00000 0.00030 0.00030 2.05931 R10 2.53999 0.00039 0.00000 -0.00123 -0.00125 2.53875 R11 2.05901 -0.00001 0.00000 -0.00025 -0.00025 2.05875 R12 2.06119 0.00003 0.00000 0.00060 0.00060 2.06179 R13 1.96708 0.00000 0.00000 -0.01099 -0.01099 1.95609 R14 4.56590 -0.06421 0.00000 0.23691 0.23681 4.80271 R15 1.96720 0.00000 0.00000 -0.00234 -0.00234 1.96486 R16 4.56269 -0.06425 0.00000 -0.02609 -0.02604 4.53665 R17 2.68217 0.00005 0.00000 -0.00041 -0.00041 2.68176 R18 2.68220 0.00005 0.00000 -0.00041 -0.00041 2.68178 A1 2.02942 0.00128 0.00000 -0.00372 -0.00369 2.02572 A2 2.17003 -0.00600 0.00000 0.00238 0.00237 2.17239 A3 2.08374 0.00472 0.00000 0.00134 0.00132 2.08507 A4 2.02941 0.00128 0.00000 -0.00536 -0.00541 2.02400 A5 2.17011 -0.00600 0.00000 0.01183 0.01198 2.18209 A6 2.08367 0.00472 0.00000 -0.00647 -0.00658 2.07709 A7 2.14850 -0.00113 0.00000 0.00580 0.00582 2.15432 A8 2.01251 0.00057 0.00000 -0.00409 -0.00410 2.00841 A9 2.12218 0.00056 0.00000 -0.00171 -0.00172 2.12045 A10 2.10529 -0.00015 0.00000 -0.00037 -0.00037 2.10492 A11 2.12882 0.00007 0.00000 -0.00037 -0.00037 2.12845 A12 2.04907 0.00008 0.00000 0.00074 0.00074 2.04981 A13 2.10527 -0.00015 0.00000 -0.00214 -0.00215 2.10312 A14 2.04908 0.00008 0.00000 0.00138 0.00139 2.05047 A15 2.12884 0.00007 0.00000 0.00076 0.00076 2.12960 A16 2.14850 -0.00113 0.00000 0.00579 0.00579 2.15429 A17 2.01249 0.00057 0.00000 -0.00562 -0.00562 2.00687 A18 2.12220 0.00056 0.00000 -0.00017 -0.00017 2.12202 A19 2.56986 0.00022 0.00000 0.11112 0.11119 2.68105 A20 1.87471 -0.00046 0.00000 -0.02600 -0.02614 1.84857 A21 1.83861 0.00024 0.00000 -0.08512 -0.08505 1.75356 A22 2.56895 0.00021 0.00000 0.04506 0.04497 2.61391 A23 1.87553 -0.00045 0.00000 0.04022 0.04041 1.91594 A24 1.83871 0.00024 0.00000 -0.08528 -0.08537 1.75333 A25 1.33440 0.01291 0.00000 -0.02842 -0.02862 1.30579 A26 1.93632 -0.00251 0.00000 -0.00055 -0.00063 1.93569 A27 1.93498 -0.00246 0.00000 -0.00067 -0.00075 1.93423 A28 1.93628 -0.00251 0.00000 -0.00155 -0.00160 1.93468 A29 1.93498 -0.00246 0.00000 -0.00151 -0.00156 1.93341 A30 2.19863 0.00145 0.00000 0.01427 0.01424 2.21287 D1 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D2 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D3 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D4 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D5 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D6 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 D7 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D8 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D9 3.14088 0.00000 0.00000 -0.00004 -0.00004 3.14084 D10 -0.00051 0.00000 0.00000 -0.00003 -0.00003 -0.00053 D11 -0.00069 0.00000 0.00000 -0.00004 -0.00004 -0.00073 D12 3.14111 0.00000 0.00000 -0.00002 -0.00002 3.14108 D13 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D14 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D15 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D16 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D17 -3.14088 0.00000 0.00000 -0.00001 -0.00001 -3.14089 D18 0.00049 0.00000 0.00000 0.00003 0.00003 0.00053 D19 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D20 -3.14111 0.00000 0.00000 0.00004 0.00004 -3.14107 D21 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D22 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D23 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D24 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D26 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D27 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D30 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D31 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D32 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D33 0.00053 0.00001 0.00000 0.00002 0.00002 0.00055 D34 1.87752 0.00183 0.00000 -0.01082 -0.01080 1.86673 D35 -1.87524 -0.00184 0.00000 0.01076 0.01074 -1.86450 D36 -3.14095 0.00001 0.00000 0.00001 0.00001 -3.14094 D37 -1.26396 0.00183 0.00000 -0.01083 -0.01081 -1.27477 D38 1.26647 -0.00185 0.00000 0.01075 0.01072 1.27720 D39 -0.00052 -0.00001 0.00000 -0.00002 -0.00002 -0.00054 D40 -1.87756 -0.00183 0.00000 0.00961 0.00958 -1.86798 D41 1.87525 0.00184 0.00000 -0.00975 -0.00972 1.86553 D42 3.14095 -0.00001 0.00000 0.00001 0.00001 3.14096 D43 1.26391 -0.00183 0.00000 0.00965 0.00962 1.27352 D44 -1.26647 0.00185 0.00000 -0.00972 -0.00969 -1.27616 Item Value Threshold Converged? Maximum Force 0.064252 0.000450 NO RMS Force 0.009693 0.000300 NO Maximum Displacement 0.124224 0.001800 NO RMS Displacement 0.037283 0.001200 NO Predicted change in Energy= 1.326842D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.888794 1.441296 0.000021 2 6 0 -0.911662 -0.080992 0.000012 3 6 0 0.410629 -0.749723 -0.000294 4 6 0 1.577287 -0.083215 -0.000611 5 6 0 1.599249 1.373191 -0.000621 6 6 0 0.452105 2.072412 -0.000305 7 6 0 -1.947798 2.191935 0.000313 8 6 0 -1.989020 -0.812172 0.000256 9 1 0 0.377236 -1.840226 -0.000304 10 1 0 2.536695 -0.600007 -0.000853 11 1 0 2.573218 1.861327 -0.000872 12 1 0 0.447927 3.163456 -0.000323 13 1 0 -2.438273 3.103478 0.000800 14 1 0 -2.438322 -1.749842 0.000719 15 16 0 -3.929717 0.600982 -0.000468 16 8 0 -4.566698 0.584895 1.267570 17 8 0 -4.563462 0.585191 -1.270142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522459 0.000000 3 C 2.547364 1.481775 0.000000 4 C 2.899257 2.488951 1.343624 0.000000 5 C 2.488975 2.901607 2.433019 1.456572 0.000000 6 C 1.481998 2.548923 2.822439 2.431617 1.343446 7 C 1.298056 2.497954 3.770349 4.195538 3.640314 8 C 2.507711 1.302046 2.400461 3.640045 4.201367 9 H 3.517274 2.180863 1.091014 2.127724 3.437930 10 H 3.987593 3.487197 2.131331 1.089741 2.184563 11 H 3.487399 3.989610 3.390335 2.184747 1.089446 12 H 2.180060 3.517801 3.913357 3.437489 2.128518 13 H 2.272385 3.531485 4.792014 5.126377 4.392661 14 H 3.547449 2.261803 3.019397 4.347731 5.104441 15 S 3.154891 3.094146 4.545658 5.549344 5.582631 16 O 3.983351 3.925481 5.306833 6.308979 6.344180 17 O 3.981132 3.923357 5.304347 6.306131 6.341264 6 7 8 9 10 6 C 0.000000 7 C 2.402878 0.000000 8 C 3.778877 3.004390 0.000000 9 H 3.913354 4.654472 2.579934 0.000000 10 H 3.389297 5.282577 4.530685 2.490262 0.000000 11 H 2.131590 4.533088 5.287873 4.303932 2.461605 12 H 1.091053 2.585218 4.663082 5.004182 4.304255 13 H 3.068775 1.035121 3.941338 5.689226 6.202105 14 H 4.792097 3.972181 1.039758 2.817008 5.106164 15 S 4.622280 2.541483 2.400689 4.950691 6.576994 16 O 5.385963 3.323727 3.194106 5.650770 7.312393 17 O 5.383328 3.322256 3.192850 5.648507 7.309447 11 12 13 14 15 11 H 0.000000 12 H 2.492469 0.000000 13 H 5.163136 2.886823 0.000000 14 H 6.177060 5.698327 4.853320 0.000000 15 S 6.623943 5.072479 2.913227 2.783996 0.000000 16 O 7.363194 5.779533 3.532444 3.403806 1.419128 17 O 7.360147 5.777016 3.531783 3.403482 1.419139 16 17 16 O 0.000000 17 O 2.537714 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 -0.811057 0.787972 -0.000443 2 6 0 -0.762781 -0.733721 -0.000433 3 6 0 -2.073726 -1.424432 -0.000128 4 6 0 -3.251347 -0.777491 0.000190 5 6 0 -3.297616 0.678346 0.000199 6 6 0 -2.162304 1.396618 -0.000116 7 6 0 0.235270 1.556184 -0.000735 8 6 0 0.326631 -1.446816 -0.000677 9 1 0 -2.022135 -2.514225 -0.000117 10 1 0 -4.201995 -1.310225 0.000432 11 1 0 -4.279597 1.150156 0.000450 12 1 0 -2.176338 2.487580 -0.000098 13 1 0 0.710461 2.475787 -0.001221 14 1 0 0.791522 -2.376856 -0.001141 15 16 0 2.243469 -0.001465 0.000046 16 8 0 2.880630 -0.006917 -1.267992 17 8 0 2.877390 -0.006675 1.269720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4335929 0.5584209 0.5005361 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 308.2133129183 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000004 0.000001 -0.004921 Ang= 0.56 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) = 0.153900129417 A.U. after 17 cycles NFock= 16 Conv=0.87D-08 -V/T= 1.0047 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=3.70D-01 Max=7.91D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=7.95D-02 Max=7.30D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=1.93D-02 Max=2.48D-01 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=4.67D-03 Max=5.80D-02 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=1.60D-03 Max=2.36D-02 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=5.59D-04 Max=5.45D-03 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=1.78D-04 Max=2.27D-03 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=5.35D-05 Max=6.17D-04 NDo= 54 LinEq1: Iter= 8 NonCon= 43 RMS=1.56D-05 Max=1.84D-04 NDo= 54 LinEq1: Iter= 9 NonCon= 33 RMS=3.48D-06 Max=3.46D-05 NDo= 54 LinEq1: Iter= 10 NonCon= 16 RMS=5.25D-07 Max=3.89D-06 NDo= 54 LinEq1: Iter= 11 NonCon= 2 RMS=1.01D-07 Max=1.12D-06 NDo= 54 LinEq1: Iter= 12 NonCon= 1 RMS=1.99D-08 Max=1.54D-07 NDo= 54 LinEq1: Iter= 13 NonCon= 0 RMS=3.28D-09 Max=3.60D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 129.98 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. Calling FoFJK, ICntrl= 100127 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 0.001047403 0.000334390 -0.000006461 2 6 0.000900532 -0.001401366 -0.000006415 3 6 -0.000145409 0.000079466 -0.000000274 4 6 0.000046423 0.000031145 0.000002147 5 6 -0.000003689 -0.000091730 0.000002657 6 6 -0.000181215 -0.000005807 -0.000001110 7 6 -0.045201060 -0.035181194 0.000009386 8 6 -0.050293228 0.036138688 0.000009032 9 1 0.000015437 -0.000021533 0.000000974 10 1 -0.000007122 0.000013627 -0.000000817 11 1 0.000008276 -0.000004064 -0.000000887 12 1 0.000016502 0.000013797 0.000000737 13 1 0.000213770 0.000552819 -0.000010745 14 1 0.001199672 -0.000855954 -0.000010400 15 16 0.092955355 0.000887707 -0.000006819 16 8 -0.000270362 -0.000245464 -0.000075150 17 8 -0.000301288 -0.000244527 0.000094146 ------------------------------------------------------------------- Cartesian Forces: Max 0.092955355 RMS 0.017581536 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057076779 RMS 0.008365718 Search for a saddle point. Step number 2 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.06080 -0.01288 0.00202 0.00313 0.00476 Eigenvalues --- 0.00662 0.00827 0.00970 0.01190 0.01916 Eigenvalues --- 0.02142 0.02287 0.02346 0.02886 0.02980 Eigenvalues --- 0.03209 0.03252 0.04260 0.05033 0.06968 Eigenvalues --- 0.09586 0.10412 0.10879 0.10922 0.11187 Eigenvalues --- 0.11346 0.13614 0.14275 0.15208 0.23688 Eigenvalues --- 0.26027 0.26704 0.27670 0.27800 0.27910 Eigenvalues --- 0.27929 0.36976 0.37901 0.41976 0.50786 Eigenvalues --- 0.52280 0.67212 0.72293 0.78176 0.79955 Eigenvectors required to have negative eigenvalues: R14 R16 A24 A21 A25 1 0.65892 0.63599 -0.18045 -0.17703 -0.16028 A19 A22 R1 D35 D38 1 0.14506 0.13942 0.06230 0.04413 0.04411 RFO step: Lambda0=5.116052533D-02 Lambda=-1.45951283D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.277 Iteration 1 RMS(Cart)= 0.03641360 RMS(Int)= 0.00357584 Iteration 2 RMS(Cart)= 0.00469882 RMS(Int)= 0.00008065 Iteration 3 RMS(Cart)= 0.00000739 RMS(Int)= 0.00008050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87703 -0.00389 0.00000 0.01997 0.02010 2.89713 R2 2.80057 -0.00043 0.00000 0.00107 0.00107 2.80164 R3 2.45297 -0.00134 0.00000 -0.01467 -0.01470 2.43827 R4 2.80015 -0.00040 0.00000 0.00069 0.00071 2.80086 R5 2.46051 -0.00189 0.00000 -0.00801 -0.00785 2.45266 R6 2.53908 0.00034 0.00000 -0.00089 -0.00089 2.53819 R7 2.06172 0.00002 0.00000 0.00092 0.00092 2.06264 R8 2.75252 0.00059 0.00000 -0.00102 -0.00104 2.75149 R9 2.05931 -0.00001 0.00000 0.00011 0.00011 2.05942 R10 2.53875 0.00036 0.00000 -0.00107 -0.00109 2.53766 R11 2.05875 0.00001 0.00000 0.00012 0.00012 2.05887 R12 2.06179 0.00001 0.00000 0.00057 0.00057 2.06236 R13 1.95609 0.00039 0.00000 -0.00852 -0.00852 1.94757 R14 4.80271 -0.05387 0.00000 0.23372 0.23356 5.03627 R15 1.96486 0.00025 0.00000 -0.00023 -0.00023 1.96463 R16 4.53665 -0.05708 0.00000 -0.04542 -0.04539 4.49125 R17 2.68176 0.00006 0.00000 -0.00022 -0.00022 2.68154 R18 2.68178 0.00005 0.00000 -0.00023 -0.00023 2.68156 A1 2.02572 0.00105 0.00000 -0.00330 -0.00329 2.02244 A2 2.17239 -0.00517 0.00000 -0.00098 -0.00095 2.17145 A3 2.08507 0.00412 0.00000 0.00428 0.00423 2.08930 A4 2.02400 0.00097 0.00000 -0.00747 -0.00753 2.01647 A5 2.18209 -0.00500 0.00000 0.00729 0.00752 2.18961 A6 2.07709 0.00403 0.00000 0.00018 0.00001 2.07710 A7 2.15432 -0.00096 0.00000 0.00742 0.00747 2.16179 A8 2.00841 0.00050 0.00000 -0.00524 -0.00527 2.00314 A9 2.12045 0.00046 0.00000 -0.00218 -0.00220 2.11825 A10 2.10492 -0.00004 0.00000 -0.00077 -0.00076 2.10416 A11 2.12845 0.00003 0.00000 -0.00003 -0.00004 2.12842 A12 2.04981 0.00001 0.00000 0.00080 0.00080 2.05061 A13 2.10312 -0.00001 0.00000 -0.00121 -0.00123 2.10189 A14 2.05047 0.00000 0.00000 0.00105 0.00105 2.05152 A15 2.12960 0.00001 0.00000 0.00017 0.00017 2.12977 A16 2.15429 -0.00101 0.00000 0.00533 0.00534 2.15962 A17 2.00687 0.00052 0.00000 -0.00490 -0.00490 2.00197 A18 2.12202 0.00049 0.00000 -0.00043 -0.00043 2.12159 A19 2.68105 0.00003 0.00000 0.11912 0.11921 2.80026 A20 1.84857 -0.00094 0.00000 -0.02556 -0.02575 1.82282 A21 1.75356 0.00091 0.00000 -0.09355 -0.09346 1.66010 A22 2.61391 -0.00144 0.00000 0.02260 0.02249 2.63640 A23 1.91594 0.00003 0.00000 0.04701 0.04723 1.96317 A24 1.75333 0.00141 0.00000 -0.06961 -0.06972 1.68361 A25 1.30579 0.01107 0.00000 -0.02775 -0.02806 1.27773 A26 1.93569 -0.00186 0.00000 0.00614 0.00591 1.94161 A27 1.93423 -0.00182 0.00000 0.00603 0.00580 1.94003 A28 1.93468 -0.00211 0.00000 -0.00735 -0.00725 1.92743 A29 1.93341 -0.00206 0.00000 -0.00728 -0.00718 1.92624 A30 2.21287 0.00093 0.00000 0.01222 0.01201 2.22487 D1 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D2 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14155 D3 -3.14155 0.00000 0.00000 0.00002 0.00003 -3.14152 D4 0.00004 0.00000 0.00000 0.00003 0.00003 0.00007 D5 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14156 D7 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D8 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D9 3.14084 0.00000 0.00000 -0.00007 -0.00007 3.14077 D10 -0.00053 0.00000 0.00000 -0.00003 -0.00003 -0.00056 D11 -0.00073 0.00000 0.00000 -0.00006 -0.00006 -0.00079 D12 3.14108 0.00000 0.00000 -0.00002 -0.00002 3.14106 D13 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D14 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D15 3.14155 0.00000 0.00000 -0.00002 -0.00002 3.14153 D16 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D17 -3.14089 0.00000 0.00000 -0.00002 -0.00002 -3.14091 D18 0.00053 0.00000 0.00000 0.00003 0.00003 0.00056 D19 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00068 D20 -3.14107 0.00000 0.00000 0.00004 0.00004 -3.14103 D21 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D22 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D23 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D24 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D26 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D27 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D30 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D31 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D32 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D33 0.00055 0.00001 0.00000 0.00003 0.00003 0.00058 D34 1.86673 0.00154 0.00000 -0.01776 -0.01786 1.84887 D35 -1.86450 -0.00155 0.00000 0.01767 0.01777 -1.84672 D36 -3.14094 0.00001 0.00000 0.00002 0.00002 -3.14093 D37 -1.27477 0.00154 0.00000 -0.01777 -0.01787 -1.29264 D38 1.27720 -0.00155 0.00000 0.01766 0.01776 1.29496 D39 -0.00054 -0.00001 0.00000 -0.00002 -0.00002 -0.00057 D40 -1.86798 -0.00184 0.00000 0.00084 0.00082 -1.86716 D41 1.86553 0.00185 0.00000 -0.00099 -0.00097 1.86456 D42 3.14096 0.00000 0.00000 0.00001 0.00001 3.14097 D43 1.27352 -0.00183 0.00000 0.00087 0.00085 1.27437 D44 -1.27616 0.00185 0.00000 -0.00096 -0.00094 -1.27709 Item Value Threshold Converged? Maximum Force 0.057077 0.000450 NO RMS Force 0.008366 0.000300 NO Maximum Displacement 0.142982 0.001800 NO RMS Displacement 0.039750 0.001200 NO Predicted change in Energy= 9.647236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864310 1.479069 0.000039 2 6 0 -0.913833 -0.053229 0.000032 3 6 0 0.402204 -0.735000 -0.000282 4 6 0 1.579758 -0.088912 -0.000613 5 6 0 1.625675 1.366387 -0.000638 6 6 0 0.489804 2.082698 -0.000318 7 6 0 -1.904635 2.242313 0.000362 8 6 0 -1.994816 -0.771555 0.000270 9 1 0 0.352411 -1.825364 -0.000282 10 1 0 2.530152 -0.622214 -0.000860 11 1 0 2.607106 1.839485 -0.000905 12 1 0 0.502726 3.173974 -0.000342 13 1 0 -2.483586 3.094939 0.000830 14 1 0 -2.474068 -1.694140 0.000711 15 16 0 -3.967151 0.554511 -0.000489 16 8 0 -4.595054 0.509232 1.271232 17 8 0 -4.591782 0.509793 -1.273850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533097 0.000000 3 C 2.550717 1.482149 0.000000 4 C 2.903796 2.493846 1.343154 0.000000 5 C 2.492533 2.909365 2.431606 1.456023 0.000000 6 C 1.482563 2.555852 2.819059 2.429792 1.342871 7 C 1.290278 2.500240 3.766417 4.192327 3.637352 8 C 2.518601 1.297890 2.397299 3.639173 4.204610 9 H 3.521319 2.178035 1.091500 2.126417 3.436347 10 H 3.992213 3.490670 2.130935 1.089798 2.184631 11 H 3.490076 3.997422 3.389627 2.184985 1.089509 12 H 2.177497 3.524411 3.910267 3.436048 2.128000 13 H 2.287595 3.517824 4.795438 5.162138 4.458017 14 H 3.558170 2.264271 3.031978 4.360076 5.116123 15 S 3.237658 3.113214 4.555667 5.584102 5.651446 16 O 4.058937 3.934934 5.304475 6.332746 6.407015 17 O 4.056641 3.932821 5.302017 6.329889 6.404029 6 7 8 9 10 6 C 0.000000 7 C 2.399754 0.000000 8 C 3.784190 3.015217 0.000000 9 H 3.910477 4.651909 2.572934 0.000000 10 H 3.388151 5.279475 4.527432 2.487997 0.000000 11 H 2.131225 4.529689 5.291051 4.302880 2.462902 12 H 1.091353 2.581352 4.669573 5.001598 4.303661 13 H 3.140968 1.030610 3.897265 5.679108 6.241378 14 H 4.800942 3.977426 1.039637 2.829523 5.117738 15 S 4.711667 2.665079 2.376670 4.931777 6.603002 16 O 5.472515 3.443405 3.164965 5.616449 7.325774 17 O 5.469774 3.441802 3.163775 5.614266 7.322834 11 12 13 14 15 11 H 0.000000 12 H 2.491843 0.000000 13 H 5.243216 2.987358 0.000000 14 H 6.189091 5.706123 4.789089 0.000000 15 S 6.698658 5.180867 2.941895 2.699209 0.000000 16 O 7.433642 5.891104 3.571848 3.311746 1.419009 17 O 7.430509 5.888437 3.571034 3.311577 1.419018 16 17 16 O 0.000000 17 O 2.545084 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 -0.855326 0.820791 -0.000464 2 6 0 -0.753087 -0.708893 -0.000456 3 6 0 -2.044876 -1.435562 -0.000143 4 6 0 -3.243972 -0.830390 0.000189 5 6 0 -3.339956 0.622466 0.000214 6 6 0 -2.229416 1.377451 -0.000106 7 6 0 0.158110 1.619393 -0.000786 8 6 0 0.351981 -1.389584 -0.000695 9 1 0 -1.957580 -2.523566 -0.000143 10 1 0 -4.175446 -1.396091 0.000436 11 1 0 -4.337091 1.061501 0.000481 12 1 0 -2.279893 2.467636 -0.000082 13 1 0 0.707369 2.491443 -0.001255 14 1 0 0.862706 -2.295126 -0.001135 15 16 0 2.277502 0.003587 0.000064 16 8 0 2.906592 -0.020051 -1.271657 17 8 0 2.903302 -0.019602 1.273425 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4272171 0.5486763 0.4927187 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 307.4325874743 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000004 0.000001 -0.005335 Ang= 0.61 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) = 0.163519559595 A.U. after 19 cycles NFock= 18 Conv=0.80D-08 -V/T= 1.0050 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=3.88D-01 Max=8.55D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=8.74D-02 Max=8.69D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=2.27D-02 Max=4.14D-01 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=7.20D-03 Max=1.18D-01 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=2.38D-03 Max=2.82D-02 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=7.53D-04 Max=6.16D-03 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=2.25D-04 Max=2.86D-03 NDo= 54 LinEq1: Iter= 7 NonCon= 52 RMS=7.40D-05 Max=7.60D-04 NDo= 54 LinEq1: Iter= 8 NonCon= 45 RMS=2.15D-05 Max=2.90D-04 NDo= 54 LinEq1: Iter= 9 NonCon= 36 RMS=4.41D-06 Max=4.58D-05 NDo= 54 LinEq1: Iter= 10 NonCon= 21 RMS=6.66D-07 Max=4.12D-06 NDo= 54 LinEq1: Iter= 11 NonCon= 2 RMS=1.40D-07 Max=1.58D-06 NDo= 54 LinEq1: Iter= 12 NonCon= 2 RMS=3.07D-08 Max=2.03D-07 NDo= 54 LinEq1: Iter= 13 NonCon= 0 RMS=6.07D-09 Max=5.66D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 133.50 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. Calling FoFJK, ICntrl= 100127 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 0.001613461 0.000170056 -0.000005896 2 6 0.001320502 -0.002309107 -0.000005755 3 6 -0.000210172 0.000102512 0.000000359 4 6 0.000034646 0.000043056 0.000001628 5 6 -0.000021412 -0.000124094 0.000002459 6 6 -0.000284360 0.000032351 -0.000001361 7 6 -0.036635525 -0.028309999 0.000007164 8 6 -0.045943750 0.030585012 0.000006821 9 1 0.000023119 -0.000018589 0.000000933 10 1 -0.000002649 0.000016228 -0.000000695 11 1 0.000013620 -0.000006606 -0.000000775 12 1 0.000032983 0.000007823 0.000000418 13 1 -0.000104230 0.000767198 -0.000008617 14 1 0.001961720 -0.001502509 -0.000008449 15 16 0.078966582 0.001389181 -0.000002863 16 8 -0.000368828 -0.000422550 -0.000018643 17 8 -0.000395706 -0.000419964 0.000033272 ------------------------------------------------------------------- Cartesian Forces: Max 0.078966582 RMS 0.014980222 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049343012 RMS 0.007014657 Search for a saddle point. Step number 3 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.06577 -0.01132 0.00093 0.00250 0.00333 Eigenvalues --- 0.00612 0.00727 0.00899 0.00988 0.01851 Eigenvalues --- 0.02140 0.02246 0.02332 0.02806 0.02828 Eigenvalues --- 0.02898 0.03005 0.03570 0.05217 0.06558 Eigenvalues --- 0.08930 0.10403 0.10585 0.10887 0.11197 Eigenvalues --- 0.11321 0.13296 0.14141 0.15033 0.22229 Eigenvalues --- 0.26006 0.26582 0.27618 0.27732 0.27913 Eigenvalues --- 0.27958 0.36933 0.37890 0.42054 0.50916 Eigenvalues --- 0.52372 0.67394 0.72424 0.79391 0.82324 Eigenvectors required to have negative eigenvalues: R16 R14 A24 A21 A25 1 0.64778 0.62695 -0.20517 -0.19446 -0.15776 A22 A19 R1 A23 R5 1 0.15573 0.14694 0.08704 0.04944 -0.04922 RFO step: Lambda0=3.800969911D-02 Lambda=-1.22753135D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.287 Iteration 1 RMS(Cart)= 0.03822713 RMS(Int)= 0.00288578 Iteration 2 RMS(Cart)= 0.00362341 RMS(Int)= 0.00011915 Iteration 3 RMS(Cart)= 0.00000425 RMS(Int)= 0.00011912 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89713 -0.00254 0.00000 0.02739 0.02755 2.92468 R2 2.80164 -0.00048 0.00000 -0.00089 -0.00090 2.80074 R3 2.43827 -0.00023 0.00000 -0.01356 -0.01359 2.42469 R4 2.80086 -0.00043 0.00000 -0.00094 -0.00092 2.79994 R5 2.45266 -0.00129 0.00000 -0.00827 -0.00809 2.44456 R6 2.53819 0.00030 0.00000 -0.00089 -0.00088 2.53731 R7 2.06264 0.00002 0.00000 0.00131 0.00131 2.06395 R8 2.75149 0.00049 0.00000 -0.00110 -0.00112 2.75036 R9 2.05942 -0.00001 0.00000 0.00001 0.00001 2.05943 R10 2.53766 0.00032 0.00000 -0.00092 -0.00094 2.53672 R11 2.05887 0.00001 0.00000 0.00037 0.00037 2.05924 R12 2.06236 0.00001 0.00000 0.00065 0.00065 2.06301 R13 1.94757 0.00069 0.00000 -0.00537 -0.00537 1.94220 R14 5.03627 -0.04354 0.00000 0.22549 0.22530 5.26157 R15 1.96463 0.00043 0.00000 0.00132 0.00132 1.96595 R16 4.49125 -0.04934 0.00000 -0.05243 -0.05239 4.43887 R17 2.68154 0.00016 0.00000 0.00040 0.00040 2.68194 R18 2.68156 0.00016 0.00000 0.00040 0.00040 2.68196 A1 2.02244 0.00087 0.00000 -0.00287 -0.00285 2.01959 A2 2.17145 -0.00428 0.00000 -0.00401 -0.00396 2.16749 A3 2.08930 0.00341 0.00000 0.00688 0.00681 2.09611 A4 2.01647 0.00070 0.00000 -0.00979 -0.00986 2.00661 A5 2.18961 -0.00398 0.00000 0.00362 0.00389 2.19351 A6 2.07710 0.00329 0.00000 0.00616 0.00597 2.08307 A7 2.16179 -0.00078 0.00000 0.00908 0.00914 2.17093 A8 2.00314 0.00042 0.00000 -0.00649 -0.00652 1.99662 A9 2.11825 0.00037 0.00000 -0.00259 -0.00262 2.11563 A10 2.10416 0.00004 0.00000 -0.00094 -0.00092 2.10324 A11 2.12842 0.00000 0.00000 0.00013 0.00012 2.12854 A12 2.05061 -0.00003 0.00000 0.00081 0.00080 2.05141 A13 2.10189 0.00006 0.00000 -0.00059 -0.00061 2.10129 A14 2.05152 -0.00004 0.00000 0.00082 0.00083 2.05235 A15 2.12977 -0.00002 0.00000 -0.00023 -0.00022 2.12955 A16 2.15962 -0.00088 0.00000 0.00510 0.00510 2.16472 A17 2.00197 0.00047 0.00000 -0.00419 -0.00419 1.99778 A18 2.12159 0.00040 0.00000 -0.00091 -0.00091 2.12068 A19 2.80026 0.00033 0.00000 0.12723 0.12735 2.92761 A20 1.82282 -0.00134 0.00000 -0.02302 -0.02325 1.79957 A21 1.66010 0.00101 0.00000 -0.10421 -0.10410 1.55600 A22 2.63640 -0.00260 0.00000 0.00627 0.00615 2.64256 A23 1.96317 0.00042 0.00000 0.05128 0.05152 2.01469 A24 1.68361 0.00218 0.00000 -0.05755 -0.05767 1.62594 A25 1.27773 0.00918 0.00000 -0.02787 -0.02820 1.24952 A26 1.94161 -0.00130 0.00000 0.00991 0.00951 1.95111 A27 1.94003 -0.00127 0.00000 0.00980 0.00940 1.94943 A28 1.92743 -0.00181 0.00000 -0.01182 -0.01166 1.91578 A29 1.92624 -0.00177 0.00000 -0.01170 -0.01155 1.91469 A30 2.22487 0.00061 0.00000 0.01180 0.01131 2.23618 D1 0.00004 0.00000 0.00000 0.00002 0.00002 0.00006 D2 -3.14155 0.00000 0.00000 0.00003 0.00003 -3.14152 D3 -3.14152 0.00000 0.00000 0.00004 0.00004 -3.14148 D4 0.00007 0.00000 0.00000 0.00005 0.00005 0.00012 D5 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D6 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D7 3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14153 D8 -0.00006 0.00000 0.00000 -0.00003 -0.00003 -0.00009 D9 3.14077 0.00000 0.00000 -0.00010 -0.00010 3.14068 D10 -0.00056 0.00000 0.00000 -0.00004 -0.00004 -0.00060 D11 -0.00079 0.00000 0.00000 -0.00008 -0.00008 -0.00087 D12 3.14106 0.00000 0.00000 -0.00003 -0.00003 3.14104 D13 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D14 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D15 3.14153 0.00000 0.00000 -0.00002 -0.00002 3.14151 D16 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D17 -3.14091 0.00000 0.00000 -0.00003 -0.00003 -3.14094 D18 0.00056 0.00000 0.00000 0.00003 0.00003 0.00059 D19 0.00068 0.00000 0.00000 -0.00002 -0.00002 0.00066 D20 -3.14103 0.00000 0.00000 0.00004 0.00005 -3.14099 D21 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D22 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D23 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D24 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D25 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D26 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D27 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D29 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D30 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D31 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D32 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D33 0.00058 0.00001 0.00000 0.00004 0.00004 0.00062 D34 1.84887 0.00121 0.00000 -0.02375 -0.02395 1.82491 D35 -1.84672 -0.00123 0.00000 0.02364 0.02384 -1.82288 D36 -3.14093 0.00000 0.00000 0.00003 0.00002 -3.14091 D37 -1.29264 0.00121 0.00000 -0.02376 -0.02397 -1.31661 D38 1.29496 -0.00123 0.00000 0.02362 0.02382 1.31878 D39 -0.00057 -0.00001 0.00000 -0.00003 -0.00003 -0.00060 D40 -1.86716 -0.00169 0.00000 -0.00489 -0.00488 -1.87204 D41 1.86456 0.00170 0.00000 0.00473 0.00471 1.86927 D42 3.14097 0.00000 0.00000 0.00000 0.00000 3.14096 D43 1.27437 -0.00169 0.00000 -0.00486 -0.00485 1.26953 D44 -1.27709 0.00170 0.00000 0.00476 0.00474 -1.27235 Item Value Threshold Converged? Maximum Force 0.049343 0.000450 NO RMS Force 0.007015 0.000300 NO Maximum Displacement 0.148951 0.001800 NO RMS Displacement 0.040626 0.001200 NO Predicted change in Energy= 6.795640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838647 1.520120 0.000058 2 6 0 -0.917912 -0.025523 0.000053 3 6 0 0.391458 -0.718974 -0.000263 4 6 0 1.580166 -0.094650 -0.000612 5 6 0 1.651203 1.359043 -0.000660 6 6 0 0.527857 2.093929 -0.000336 7 6 0 -1.861699 2.294510 0.000423 8 6 0 -2.005972 -0.725200 0.000283 9 1 0 0.324632 -1.809122 -0.000247 10 1 0 2.520766 -0.645056 -0.000861 11 1 0 2.640465 1.816007 -0.000947 12 1 0 0.559982 3.185153 -0.000371 13 1 0 -2.530765 3.074677 0.000868 14 1 0 -2.504998 -1.638039 0.000703 15 16 0 -4.001809 0.513422 -0.000518 16 8 0 -4.618700 0.430410 1.274923 17 8 0 -4.615428 0.431279 -1.277600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547675 0.000000 3 C 2.554741 1.481663 0.000000 4 C 2.908288 2.499035 1.342686 0.000000 5 C 2.495055 2.918455 2.430043 1.455428 0.000000 6 C 1.482089 2.565605 2.816208 2.428422 1.342373 7 C 1.283088 2.504654 3.762686 4.189812 3.635325 8 C 2.530635 1.293608 2.397438 3.641151 4.209394 9 H 3.526623 2.173738 1.092194 2.125036 3.434685 10 H 3.996704 3.494042 2.130590 1.089805 2.184617 11 H 3.491671 4.006654 3.388828 2.185142 1.089703 12 H 2.174511 3.534489 3.907762 3.434805 2.127308 13 H 2.297806 3.494645 4.788651 5.190799 4.520206 14 H 3.570812 2.262531 3.038773 4.366992 5.124111 15 S 3.319493 3.130636 4.562849 5.614997 5.715910 16 O 4.135402 3.940685 5.296118 6.350481 6.465381 17 O 4.133045 3.938615 5.293730 6.347652 6.462352 6 7 8 9 10 6 C 0.000000 7 C 2.397960 0.000000 8 C 3.790485 3.023155 0.000000 9 H 3.908338 4.649714 2.570330 0.000000 10 H 3.387289 5.277030 4.527447 2.485569 0.000000 11 H 2.130810 4.527521 5.295952 4.301702 2.463972 12 H 1.091696 2.580268 4.677069 4.999817 4.302926 13 H 3.212015 1.027770 3.835945 5.657277 6.273307 14 H 4.808929 3.984818 1.040337 2.834797 5.122921 15 S 4.797486 2.784304 2.348947 4.910427 6.624654 16 O 5.557034 3.563744 3.128337 5.574772 7.331863 17 O 5.554204 3.562021 3.127249 5.572720 7.328971 11 12 13 14 15 11 H 0.000000 12 H 2.490576 0.000000 13 H 5.322206 3.092722 0.000000 14 H 6.197275 5.714655 4.712787 0.000000 15 S 6.768790 5.286595 2.953642 2.620921 0.000000 16 O 7.499546 6.002810 3.602059 3.220226 1.419223 17 O 7.496352 6.000000 3.601091 3.220256 1.419230 16 17 16 O 0.000000 17 O 2.552525 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 -0.901542 0.854533 -0.000487 2 6 0 -0.742076 -0.684905 -0.000482 3 6 0 -2.013648 -1.445450 -0.000166 4 6 0 -3.233188 -0.883733 0.000183 5 6 0 -3.379660 0.564306 0.000231 6 6 0 -2.296013 1.356566 -0.000092 7 6 0 0.079893 1.681032 -0.000852 8 6 0 0.380868 -1.327104 -0.000712 9 1 0 -1.890270 -2.530654 -0.000181 10 1 0 -4.143919 -1.482267 0.000432 11 1 0 -4.391328 0.969253 0.000518 12 1 0 -2.384793 2.444646 -0.000057 13 1 0 0.707520 2.494908 -0.001297 14 1 0 0.926649 -2.212781 -0.001132 15 16 0 2.309653 0.013544 0.000089 16 8 0 2.930024 -0.037303 -1.275352 17 8 0 2.926711 -0.036606 1.277171 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4205546 0.5397591 0.4855314 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 306.7400026971 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000005 0.000001 -0.005382 Ang= 0.62 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) = 0.170353904670 A.U. after 20 cycles NFock= 19 Conv=0.71D-08 -V/T= 1.0053 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=4.02D-01 Max=8.97D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=9.31D-02 Max=9.66D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=2.83D-02 Max=5.88D-01 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=9.57D-03 Max=1.58D-01 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=2.87D-03 Max=3.26D-02 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=9.13D-04 Max=6.56D-03 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=2.63D-04 Max=2.86D-03 NDo= 54 LinEq1: Iter= 7 NonCon= 52 RMS=9.09D-05 Max=9.87D-04 NDo= 54 LinEq1: Iter= 8 NonCon= 45 RMS=2.51D-05 Max=3.50D-04 NDo= 54 LinEq1: Iter= 9 NonCon= 36 RMS=5.20D-06 Max=5.94D-05 NDo= 54 LinEq1: Iter= 10 NonCon= 21 RMS=8.21D-07 Max=5.59D-06 NDo= 54 LinEq1: Iter= 11 NonCon= 4 RMS=1.87D-07 Max=2.07D-06 NDo= 54 LinEq1: Iter= 12 NonCon= 2 RMS=4.30D-08 Max=3.04D-07 NDo= 54 LinEq1: Iter= 13 NonCon= 0 RMS=8.75D-09 Max=7.21D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 136.69 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. Calling FoFJK, ICntrl= 100127 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 0.002173876 -0.000168752 -0.000004853 2 6 0.001526338 -0.002614252 -0.000004990 3 6 -0.000282594 0.000057512 0.000000900 4 6 0.000013499 0.000073236 0.000001122 5 6 0.000024089 -0.000119126 0.000002280 6 6 -0.000381196 0.000050917 -0.000001582 7 6 -0.029023997 -0.022049743 0.000003964 8 6 -0.040333092 0.024980128 0.000004929 9 1 0.000032837 -0.000018697 0.000000929 10 1 0.000004901 0.000008976 -0.000000558 11 1 0.000009327 -0.000013193 -0.000000692 12 1 0.000049139 0.000011526 0.000000081 13 1 -0.000448277 0.000863916 -0.000005840 14 1 0.002372524 -0.001936629 -0.000006535 15 16 0.065041639 0.001939235 -0.000000147 16 8 -0.000378137 -0.000534511 0.000074436 17 8 -0.000400875 -0.000530541 -0.000063447 ------------------------------------------------------------------- Cartesian Forces: Max 0.065041639 RMS 0.012397743 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041215277 RMS 0.005723100 Search for a saddle point. Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.06621 -0.00890 -0.00014 0.00133 0.00225 Eigenvalues --- 0.00488 0.00656 0.00781 0.00967 0.01792 Eigenvalues --- 0.02139 0.02211 0.02312 0.02564 0.02616 Eigenvalues --- 0.02874 0.02993 0.03011 0.05479 0.06234 Eigenvalues --- 0.08225 0.10229 0.10413 0.10882 0.11207 Eigenvalues --- 0.11341 0.12893 0.13962 0.14875 0.20467 Eigenvalues --- 0.25990 0.26498 0.27522 0.27684 0.27902 Eigenvalues --- 0.28011 0.37015 0.38022 0.42135 0.50929 Eigenvalues --- 0.52395 0.67575 0.72543 0.80628 0.84712 Eigenvectors required to have negative eigenvalues: R16 R14 A24 A21 A22 1 0.67271 0.57260 -0.23500 -0.20414 0.18197 A25 A19 R1 A20 R5 1 -0.15275 0.13518 0.11794 0.06896 -0.05748 RFO step: Lambda0=2.736391411D-02 Lambda=-1.00910862D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.294 Iteration 1 RMS(Cart)= 0.05163494 RMS(Int)= 0.00181482 Iteration 2 RMS(Cart)= 0.00192533 RMS(Int)= 0.00033489 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00033487 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92468 -0.00158 0.00000 0.04668 0.04674 2.97142 R2 2.80074 -0.00049 0.00000 -0.00501 -0.00503 2.79572 R3 2.42469 0.00078 0.00000 -0.01131 -0.01122 2.41346 R4 2.79994 -0.00043 0.00000 -0.00398 -0.00400 2.79594 R5 2.44456 -0.00074 0.00000 -0.02037 -0.02030 2.42426 R6 2.53731 0.00027 0.00000 -0.00113 -0.00110 2.53621 R7 2.06395 0.00002 0.00000 0.00149 0.00149 2.06544 R8 2.75036 0.00042 0.00000 -0.00134 -0.00129 2.74907 R9 2.05943 0.00000 0.00000 -0.00002 -0.00002 2.05941 R10 2.53672 0.00030 0.00000 -0.00064 -0.00061 2.53611 R11 2.05924 0.00000 0.00000 0.00054 0.00054 2.05978 R12 2.06301 0.00001 0.00000 0.00126 0.00126 2.06427 R13 1.94220 0.00095 0.00000 0.00140 0.00140 1.94360 R14 5.26157 -0.03431 0.00000 -0.09773 -0.09780 5.16377 R15 1.96595 0.00056 0.00000 -0.01033 -0.01033 1.95562 R16 4.43887 -0.04122 0.00000 0.18865 0.18857 4.62744 R17 2.68194 0.00026 0.00000 -0.00120 -0.00120 2.68074 R18 2.68196 0.00026 0.00000 -0.00132 -0.00132 2.68063 A1 2.01959 0.00072 0.00000 -0.00876 -0.00898 2.01060 A2 2.16749 -0.00350 0.00000 -0.00682 -0.00669 2.16080 A3 2.09611 0.00278 0.00000 0.01558 0.01567 2.11178 A4 2.00661 0.00049 0.00000 -0.00946 -0.00968 1.99693 A5 2.19351 -0.00304 0.00000 -0.01524 -0.01513 2.17838 A6 2.08307 0.00255 0.00000 0.02471 0.02481 2.10787 A7 2.17093 -0.00064 0.00000 0.00996 0.00983 2.18076 A8 1.99662 0.00036 0.00000 -0.00900 -0.00894 1.98768 A9 2.11563 0.00029 0.00000 -0.00096 -0.00090 2.11473 A10 2.10324 0.00010 0.00000 -0.00112 -0.00116 2.10207 A11 2.12854 -0.00004 0.00000 0.00018 0.00020 2.12874 A12 2.05141 -0.00006 0.00000 0.00094 0.00096 2.05237 A13 2.10129 0.00008 0.00000 0.00064 0.00059 2.10188 A14 2.05235 -0.00005 0.00000 0.00029 0.00031 2.05266 A15 2.12955 -0.00002 0.00000 -0.00093 -0.00091 2.12864 A16 2.16472 -0.00074 0.00000 0.00873 0.00861 2.17334 A17 1.99778 0.00042 0.00000 -0.00576 -0.00570 1.99208 A18 2.12068 0.00032 0.00000 -0.00297 -0.00291 2.11777 A19 2.92761 0.00052 0.00000 0.05329 0.05331 2.98092 A20 1.79957 -0.00147 0.00000 0.05320 0.05303 1.85260 A21 1.55600 0.00095 0.00000 -0.10648 -0.10640 1.44961 A22 2.64256 -0.00328 0.00000 0.11529 0.11535 2.75791 A23 2.01469 0.00063 0.00000 -0.02053 -0.02071 1.99398 A24 1.62594 0.00264 0.00000 -0.09477 -0.09467 1.53127 A25 1.24952 0.00737 0.00000 -0.01062 -0.01126 1.23826 A26 1.95111 -0.00084 0.00000 0.00190 0.00248 1.95359 A27 1.94943 -0.00082 0.00000 -0.00760 -0.00808 1.94136 A28 1.91578 -0.00156 0.00000 -0.00866 -0.00889 1.90688 A29 1.91469 -0.00152 0.00000 -0.00253 -0.00210 1.91258 A30 2.23618 0.00040 0.00000 0.01419 0.01413 2.25030 D1 0.00006 0.00000 0.00000 0.04234 0.04217 0.04223 D2 -3.14152 0.00000 0.00000 0.04232 0.04191 -3.09961 D3 -3.14148 0.00000 0.00000 0.04425 0.04399 -3.09749 D4 0.00012 0.00000 0.00000 0.04423 0.04373 0.04385 D5 -0.00002 0.00000 0.00000 -0.03068 -0.03071 -0.03073 D6 3.14155 0.00000 0.00000 -0.02845 -0.02842 3.11313 D7 3.14153 0.00000 0.00000 -0.03250 -0.03248 3.10905 D8 -0.00009 0.00000 0.00000 -0.03028 -0.03019 -0.03028 D9 3.14068 0.00000 0.00000 -0.01326 -0.01302 3.12766 D10 -0.00060 0.00000 0.00000 -0.03862 -0.03922 -0.03983 D11 -0.00087 0.00000 0.00000 -0.01127 -0.01109 -0.01196 D12 3.14104 0.00000 0.00000 -0.03663 -0.03730 3.10374 D13 -0.00007 0.00000 0.00000 -0.03090 -0.03098 -0.03105 D14 3.14158 0.00000 0.00000 -0.02840 -0.02842 3.11316 D15 3.14151 0.00000 0.00000 -0.03088 -0.03073 3.11078 D16 -0.00003 0.00000 0.00000 -0.02838 -0.02817 -0.02820 D17 -3.14094 0.00000 0.00000 -0.00358 -0.00294 3.13930 D18 0.00059 0.00000 0.00000 -0.01547 -0.01571 -0.01512 D19 0.00066 0.00000 0.00000 -0.00361 -0.00322 -0.00256 D20 -3.14099 0.00000 0.00000 -0.01549 -0.01599 3.12621 D21 0.00003 0.00000 0.00000 0.00277 0.00293 0.00296 D22 -3.14157 0.00000 0.00000 0.00274 0.00291 -3.13866 D23 3.14157 0.00000 0.00000 0.00011 0.00020 -3.14142 D24 -0.00003 0.00000 0.00000 0.00008 0.00018 0.00015 D25 0.00002 0.00000 0.00000 0.01342 0.01358 0.01360 D26 3.14159 0.00000 0.00000 0.01344 0.01355 -3.12804 D27 -3.14157 0.00000 0.00000 0.01344 0.01360 -3.12797 D28 0.00001 0.00000 0.00000 0.01346 0.01357 0.01358 D29 -0.00002 0.00000 0.00000 0.00228 0.00238 0.00236 D30 -3.14159 0.00000 0.00000 -0.00010 -0.00006 3.14154 D31 3.14159 0.00000 0.00000 0.00227 0.00241 -3.13918 D32 0.00002 0.00000 0.00000 -0.00011 -0.00003 -0.00001 D33 0.00062 0.00000 0.00000 0.02236 0.02247 0.02308 D34 1.82491 0.00090 0.00000 0.00887 0.00832 1.83323 D35 -1.82288 -0.00091 0.00000 0.02677 0.02636 -1.79651 D36 -3.14091 0.00000 0.00000 0.01696 0.01823 -3.12268 D37 -1.31661 0.00090 0.00000 0.00347 0.00408 -1.31253 D38 1.31878 -0.00091 0.00000 0.02137 0.02213 1.34091 D39 -0.00060 0.00000 0.00000 -0.00337 -0.00289 -0.00349 D40 -1.87204 -0.00147 0.00000 -0.00459 -0.00477 -1.87681 D41 1.86927 0.00148 0.00000 -0.01393 -0.01423 1.85504 D42 3.14096 0.00000 0.00000 -0.00906 -0.00767 3.13329 D43 1.26953 -0.00147 0.00000 -0.01028 -0.00955 1.25998 D44 -1.27235 0.00148 0.00000 -0.01962 -0.01900 -1.29136 Item Value Threshold Converged? Maximum Force 0.041215 0.000450 NO RMS Force 0.005723 0.000300 NO Maximum Displacement 0.196464 0.001800 NO RMS Displacement 0.051655 0.001200 NO Predicted change in Energy= 4.479791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837079 1.501890 0.009071 2 6 0 -0.893943 -0.069483 0.003955 3 6 0 0.430115 -0.729438 0.023665 4 6 0 1.609034 -0.088179 0.010337 5 6 0 1.657048 1.365409 -0.022353 6 6 0 0.523010 2.083082 -0.023846 7 6 0 -1.871508 2.250249 0.041085 8 6 0 -1.972873 -0.763231 -0.015130 9 1 0 0.380215 -1.821003 0.048362 10 1 0 2.557696 -0.624389 0.023334 11 1 0 2.638993 1.838000 -0.045162 12 1 0 0.541715 3.175015 -0.048129 13 1 0 -2.597374 2.978463 0.066710 14 1 0 -2.570456 -1.608031 -0.027822 15 16 0 -4.026361 0.570733 -0.010579 16 8 0 -4.648397 0.467655 1.260184 17 8 0 -4.619234 0.535243 -1.298784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572410 0.000000 3 C 2.566090 1.479547 0.000000 4 C 2.917497 2.503054 1.342103 0.000000 5 C 2.498056 2.926971 2.428140 1.454747 0.000000 6 C 1.479429 2.577220 2.814455 2.427960 1.342050 7 C 1.277149 2.517571 3.765143 4.193252 3.638361 8 C 2.534045 1.282864 2.403538 3.645051 4.208025 9 H 3.539063 2.166397 1.092984 2.124646 3.433442 10 H 4.005717 3.496013 2.130173 1.089794 2.184616 11 H 3.492705 4.015288 3.387568 2.184962 1.089990 12 H 2.168800 3.548322 3.906707 3.433805 2.125866 13 H 2.298310 3.492218 4.787073 5.205894 4.550822 14 H 3.560557 2.275706 3.126979 4.447419 5.168477 15 S 3.322493 3.197207 4.642391 5.673824 5.738709 16 O 4.142592 3.995317 5.362210 6.405194 6.496884 17 O 4.116987 3.992569 5.370680 6.394823 6.458340 6 7 8 9 10 6 C 0.000000 7 C 2.401225 0.000000 8 C 3.785631 3.015708 0.000000 9 H 3.907363 4.652462 2.580685 0.000000 10 H 3.387118 5.280313 4.532859 2.484741 0.000000 11 H 2.130235 4.530122 5.294960 4.301061 2.464682 12 H 1.092363 2.585885 4.672689 4.999559 4.301715 13 H 3.247569 1.028510 3.794334 5.648119 6.289449 14 H 4.816001 3.921683 1.034869 2.959327 5.221888 15 S 4.794179 2.732550 2.448734 5.014159 6.691732 16 O 5.567926 3.517805 3.209352 5.656272 7.392574 17 O 5.519415 3.505209 3.215125 5.688689 7.389253 11 12 13 14 15 11 H 0.000000 12 H 2.487205 0.000000 13 H 5.360290 3.147333 0.000000 14 H 6.246101 5.706448 4.587547 0.000000 15 S 6.784843 5.258423 2.800918 2.620491 0.000000 16 O 7.529132 5.998229 3.454741 3.207067 1.418589 17 O 7.480013 5.930255 3.452798 3.225904 1.418530 16 17 16 O 0.000000 17 O 2.560026 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 -0.886666 0.839638 -0.021128 2 6 0 -0.776576 -0.728740 0.002163 3 6 0 -2.077534 -1.433348 -0.007485 4 6 0 -3.277487 -0.832275 0.000505 5 6 0 -3.374688 0.619135 0.016371 6 6 0 -2.265623 1.374775 0.007473 7 6 0 0.121762 1.622178 -0.063707 8 6 0 0.325270 -1.385276 0.027374 9 1 0 -1.990706 -2.522811 -0.019573 10 1 0 -4.207451 -1.400424 -0.004547 11 1 0 -4.372052 1.058431 0.035448 12 1 0 -2.321287 2.465657 0.019088 13 1 0 0.822495 2.374211 -0.099107 14 1 0 0.951157 -2.209145 0.048817 15 16 0 2.332364 0.017330 0.003611 16 8 0 2.955751 -0.079464 -1.266985 17 8 0 2.927908 0.016998 1.291072 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4242885 0.5332801 0.4807151 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 306.2391511643 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.008518 0.000527 0.005135 Ang= 1.14 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) = 0.174783019691 A.U. after 20 cycles NFock= 19 Conv=0.59D-08 -V/T= 1.0054 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=4.03D-01 Max=9.12D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=9.59D-02 Max=1.11D+00 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=2.55D-02 Max=3.85D-01 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=6.85D-03 Max=1.08D-01 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=2.38D-03 Max=3.03D-02 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=7.81D-04 Max=7.80D-03 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=2.41D-04 Max=2.70D-03 NDo= 54 LinEq1: Iter= 7 NonCon= 54 RMS=6.17D-05 Max=6.02D-04 NDo= 54 LinEq1: Iter= 8 NonCon= 53 RMS=2.09D-05 Max=2.53D-04 NDo= 54 LinEq1: Iter= 9 NonCon= 40 RMS=5.15D-06 Max=6.04D-05 NDo= 54 LinEq1: Iter= 10 NonCon= 23 RMS=7.83D-07 Max=5.43D-06 NDo= 54 LinEq1: Iter= 11 NonCon= 4 RMS=1.69D-07 Max=1.84D-06 NDo= 54 LinEq1: Iter= 12 NonCon= 3 RMS=3.67D-08 Max=4.20D-07 NDo= 54 LinEq1: Iter= 13 NonCon= 1 RMS=1.08D-08 Max=9.25D-08 NDo= 54 LinEq1: Iter= 14 NonCon= 0 RMS=2.35D-09 Max=1.60D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 14 iterations. Isotropic polarizability for W= 0.000000 132.71 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. Calling FoFJK, ICntrl= 100127 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 0.001536486 0.002543005 -0.000076285 2 6 0.001392549 -0.003471876 0.000073111 3 6 -0.000326968 0.000113216 0.000101568 4 6 -0.000023910 0.000134160 -0.000009373 5 6 0.000115196 -0.000047595 0.000010109 6 6 -0.000279298 -0.000257972 -0.000088712 7 6 -0.024222927 -0.017922010 -0.000496376 8 6 -0.029456580 0.019206599 -0.000027236 9 1 0.000044394 -0.000001483 0.000006923 10 1 0.000013910 0.000002133 -0.000004810 11 1 -0.000010541 -0.000030654 0.000002508 12 1 0.000007973 0.000016735 -0.000015894 13 1 -0.000108208 0.000905079 0.000097119 14 1 0.000973968 -0.001670557 -0.000042215 15 16 0.050855911 0.000783493 0.000481395 16 8 -0.000240953 -0.000143589 -0.000117539 17 8 -0.000271002 -0.000158684 0.000105708 ------------------------------------------------------------------- Cartesian Forces: Max 0.050855911 RMS 0.009660801 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031099372 RMS 0.004455140 Search for a saddle point. Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.07016 -0.00628 -0.00091 0.00076 0.00136 Eigenvalues --- 0.00380 0.00528 0.00646 0.00956 0.01740 Eigenvalues --- 0.01992 0.02136 0.02227 0.02274 0.02431 Eigenvalues --- 0.02846 0.02989 0.03110 0.04796 0.05656 Eigenvalues --- 0.07116 0.09593 0.10401 0.10880 0.11192 Eigenvalues --- 0.11345 0.12181 0.13596 0.14667 0.18278 Eigenvalues --- 0.25977 0.26431 0.27449 0.27766 0.27890 Eigenvalues --- 0.27980 0.37312 0.38409 0.42208 0.51193 Eigenvalues --- 0.52960 0.67765 0.72653 0.84198 0.86471 Eigenvectors required to have negative eigenvalues: R16 R14 A24 A21 A22 1 0.65528 0.54971 -0.25826 -0.22090 0.19547 R1 A25 A19 A20 R5 1 0.17867 -0.14675 0.13506 0.08587 -0.06326 RFO step: Lambda0=1.647341403D-02 Lambda=-1.00177729D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.05311291 RMS(Int)= 0.00202934 Iteration 2 RMS(Cart)= 0.00216564 RMS(Int)= 0.00040765 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00040761 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97142 0.00050 0.00000 0.06999 0.07007 3.04149 R2 2.79572 -0.00047 0.00000 -0.00808 -0.00810 2.78762 R3 2.41346 0.00019 0.00000 -0.01317 -0.01307 2.40040 R4 2.79594 -0.00048 0.00000 -0.00745 -0.00748 2.78846 R5 2.42426 -0.00023 0.00000 -0.02045 -0.02034 2.40392 R6 2.53621 0.00027 0.00000 -0.00091 -0.00088 2.53533 R7 2.06544 0.00000 0.00000 0.00177 0.00177 2.06721 R8 2.74907 0.00035 0.00000 -0.00165 -0.00158 2.74749 R9 2.05941 0.00001 0.00000 0.00036 0.00036 2.05978 R10 2.53611 0.00027 0.00000 -0.00069 -0.00065 2.53545 R11 2.05978 -0.00002 0.00000 0.00021 0.00021 2.05999 R12 2.06427 0.00002 0.00000 0.00217 0.00217 2.06644 R13 1.94360 0.00072 0.00000 0.00193 0.00193 1.94553 R14 5.16377 -0.02785 0.00000 -0.12770 -0.12782 5.03595 R15 1.95562 0.00080 0.00000 -0.00688 -0.00688 1.94874 R16 4.62744 -0.03110 0.00000 0.16830 0.16823 4.79566 R17 2.68074 0.00001 0.00000 -0.00219 -0.00219 2.67856 R18 2.68063 0.00002 0.00000 -0.00226 -0.00226 2.67837 A1 2.01060 0.00028 0.00000 -0.01517 -0.01542 1.99519 A2 2.16080 -0.00271 0.00000 -0.01102 -0.01090 2.14990 A3 2.11178 0.00243 0.00000 0.02619 0.02631 2.13809 A4 1.99693 0.00026 0.00000 -0.01129 -0.01159 1.98534 A5 2.17838 -0.00250 0.00000 -0.01854 -0.01831 2.16007 A6 2.10787 0.00224 0.00000 0.02983 0.02990 2.13777 A7 2.18076 -0.00048 0.00000 0.01106 0.01090 2.19166 A8 1.98768 0.00029 0.00000 -0.00856 -0.00848 1.97921 A9 2.11473 0.00020 0.00000 -0.00252 -0.00244 2.11230 A10 2.10207 0.00024 0.00000 0.00023 0.00017 2.10224 A11 2.12874 -0.00011 0.00000 -0.00070 -0.00066 2.12808 A12 2.05237 -0.00013 0.00000 0.00047 0.00050 2.05287 A13 2.10188 0.00015 0.00000 0.00023 0.00017 2.10205 A14 2.05266 -0.00010 0.00000 0.00033 0.00036 2.05302 A15 2.12864 -0.00005 0.00000 -0.00056 -0.00053 2.12811 A16 2.17334 -0.00044 0.00000 0.01319 0.01305 2.18638 A17 1.99208 0.00023 0.00000 -0.00889 -0.00882 1.98326 A18 2.11777 0.00021 0.00000 -0.00431 -0.00424 2.11353 A19 2.98092 -0.00012 0.00000 0.02119 0.02127 3.00219 A20 1.85260 -0.00085 0.00000 0.05464 0.05436 1.90697 A21 1.44961 0.00097 0.00000 -0.07594 -0.07578 1.37383 A22 2.75791 -0.00172 0.00000 0.12589 0.12588 2.88379 A23 1.99398 0.00001 0.00000 -0.02369 -0.02382 1.97016 A24 1.53127 0.00172 0.00000 -0.10226 -0.10214 1.42913 A25 1.23826 0.00605 0.00000 -0.00291 -0.00368 1.23458 A26 1.95359 -0.00077 0.00000 -0.00588 -0.00503 1.94855 A27 1.94136 -0.00077 0.00000 -0.01458 -0.01521 1.92614 A28 1.90688 -0.00119 0.00000 -0.00356 -0.00381 1.90307 A29 1.91258 -0.00104 0.00000 0.00586 0.00629 1.91888 A30 2.25030 0.00033 0.00000 0.01387 0.01368 2.26399 D1 0.04223 0.00005 0.00000 0.04637 0.04618 0.08841 D2 -3.09961 0.00006 0.00000 0.04698 0.04645 -3.05316 D3 -3.09749 0.00002 0.00000 0.04789 0.04771 -3.04978 D4 0.04385 0.00003 0.00000 0.04851 0.04799 0.09184 D5 -0.03073 -0.00003 0.00000 -0.03416 -0.03420 -0.06493 D6 3.11313 -0.00002 0.00000 -0.03042 -0.03032 3.08281 D7 3.10905 -0.00001 0.00000 -0.03568 -0.03576 3.07329 D8 -0.03028 0.00000 0.00000 -0.03194 -0.03189 -0.06217 D9 3.12766 0.00001 0.00000 -0.01116 -0.01108 3.11657 D10 -0.03983 0.00000 0.00000 -0.03883 -0.03947 -0.07930 D11 -0.01196 -0.00001 0.00000 -0.00951 -0.00938 -0.02134 D12 3.10374 -0.00002 0.00000 -0.03718 -0.03777 3.06597 D13 -0.03105 -0.00002 0.00000 -0.03433 -0.03450 -0.06555 D14 3.11316 -0.00001 0.00000 -0.03027 -0.03031 3.08285 D15 3.11078 -0.00002 0.00000 -0.03491 -0.03477 3.07601 D16 -0.02820 -0.00001 0.00000 -0.03085 -0.03057 -0.05877 D17 3.13930 -0.00003 0.00000 -0.00810 -0.00733 3.13197 D18 -0.01512 -0.00008 0.00000 -0.02461 -0.02441 -0.03953 D19 -0.00256 -0.00002 0.00000 -0.00746 -0.00704 -0.00959 D20 3.12621 -0.00007 0.00000 -0.02396 -0.02412 3.10209 D21 0.00296 0.00000 0.00000 0.00362 0.00386 0.00682 D22 -3.13866 0.00001 0.00000 0.00438 0.00466 -3.13399 D23 -3.14142 -0.00001 0.00000 -0.00073 -0.00064 3.14112 D24 0.00015 0.00000 0.00000 0.00003 0.00017 0.00031 D25 0.01360 0.00001 0.00000 0.01487 0.01517 0.02877 D26 -3.12804 0.00001 0.00000 0.01413 0.01435 -3.11369 D27 -3.12797 0.00000 0.00000 0.01413 0.01439 -3.11357 D28 0.01358 0.00000 0.00000 0.01340 0.01358 0.02715 D29 0.00236 0.00001 0.00000 0.00322 0.00340 0.00576 D30 3.14154 0.00000 0.00000 -0.00077 -0.00075 3.14079 D31 -3.13918 0.00001 0.00000 0.00399 0.00425 -3.13493 D32 -0.00001 0.00000 0.00000 -0.00001 0.00010 0.00010 D33 0.02308 0.00006 0.00000 0.01928 0.01974 0.04282 D34 1.83323 0.00093 0.00000 0.01589 0.01562 1.84885 D35 -1.79651 -0.00088 0.00000 0.00997 0.00996 -1.78655 D36 -3.12268 0.00006 0.00000 0.01533 0.01622 -3.10646 D37 -1.31253 0.00093 0.00000 0.01193 0.01211 -1.30043 D38 1.34091 -0.00089 0.00000 0.00602 0.00644 1.34735 D39 -0.00349 0.00002 0.00000 0.00374 0.00411 0.00062 D40 -1.87681 -0.00101 0.00000 0.01000 0.00956 -1.86725 D41 1.85504 0.00107 0.00000 -0.01444 -0.01517 1.83988 D42 3.13329 -0.00002 0.00000 -0.00096 0.00121 3.13451 D43 1.25998 -0.00105 0.00000 0.00530 0.00666 1.26664 D44 -1.29136 0.00103 0.00000 -0.01915 -0.01806 -1.30942 Item Value Threshold Converged? Maximum Force 0.031099 0.000450 NO RMS Force 0.004455 0.000300 NO Maximum Displacement 0.220628 0.001800 NO RMS Displacement 0.053065 0.001200 NO Predicted change in Energy= 1.440279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842445 1.486088 0.015181 2 6 0 -0.871421 -0.123103 0.004431 3 6 0 0.467341 -0.741948 0.050307 4 6 0 1.634253 -0.080345 0.025982 5 6 0 1.656655 1.371754 -0.043001 6 6 0 0.510785 2.069681 -0.049951 7 6 0 -1.891288 2.199852 0.078155 8 6 0 -1.940804 -0.810668 -0.039351 9 1 0 0.439490 -1.834309 0.101691 10 1 0 2.592106 -0.599666 0.055862 11 1 0 2.629895 1.860799 -0.087278 12 1 0 0.515105 3.162003 -0.100804 13 1 0 -2.652648 2.891012 0.128778 14 1 0 -2.636903 -1.570799 -0.072262 15 16 0 -4.036053 0.620970 -0.015955 16 8 0 -4.658630 0.508672 1.252467 17 8 0 -4.614839 0.651994 -1.309354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.609488 0.000000 3 C 2.584747 1.475588 0.000000 4 C 2.930505 2.506132 1.341638 0.000000 5 C 2.502390 2.937349 2.427120 1.453909 0.000000 6 C 1.475145 2.592635 2.813752 2.427047 1.341704 7 C 1.270235 2.538047 3.770689 4.198983 3.645315 8 C 2.546459 1.272101 2.410793 3.649476 4.207694 9 H 3.560319 2.157816 1.093923 2.123577 3.432385 10 H 4.018478 3.496538 2.129531 1.089986 2.184340 11 H 3.494002 4.025357 3.386719 2.184530 1.090102 12 H 2.159881 3.567276 3.907167 3.432403 2.124022 13 H 2.294243 3.503302 4.789456 5.216996 4.572499 14 H 3.545741 2.284432 3.215331 4.524808 5.205201 15 S 3.308856 3.250992 4.705581 5.713665 5.742067 16 O 4.129103 4.037287 5.411545 6.438291 6.504304 17 O 4.084246 4.042275 5.442455 6.431998 6.438427 6 7 8 9 10 6 C 0.000000 7 C 2.409006 0.000000 8 C 3.782435 3.013219 0.000000 9 H 3.907584 4.659134 2.594905 0.000000 10 H 3.386519 5.285700 4.538817 2.481975 0.000000 11 H 2.129707 4.536895 5.294367 4.299698 2.464915 12 H 1.093514 2.597785 4.670908 5.000985 4.299841 13 H 3.273199 1.029531 3.773251 5.647186 6.300603 14 H 4.812643 3.846605 1.031230 3.092555 5.319968 15 S 4.772175 2.664910 2.537755 5.106145 6.740000 16 O 5.554808 3.449244 3.285732 5.727536 7.431921 17 O 5.465159 3.426190 3.301932 5.806806 7.441138 11 12 13 14 15 11 H 0.000000 12 H 2.483073 0.000000 13 H 5.386398 3.187601 0.000000 14 H 6.286116 5.686421 4.466365 0.000000 15 S 6.780643 5.213165 2.662302 2.600891 0.000000 16 O 7.532979 5.969845 3.310919 3.188493 1.417430 17 O 7.445862 5.837557 3.306301 3.222334 1.417335 16 17 16 O 0.000000 17 O 2.566201 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 -0.862759 0.828456 -0.040264 2 6 0 -0.809030 -0.779256 0.012889 3 6 0 -2.138219 -1.419517 -0.013179 4 6 0 -3.315107 -0.775442 -0.003317 5 6 0 -3.359674 0.677460 0.027365 6 6 0 -2.224654 1.392785 0.012929 7 6 0 0.174850 1.556277 -0.124766 8 6 0 0.270887 -1.448974 0.072047 9 1 0 -2.093694 -2.512300 -0.035779 10 1 0 -4.264927 -1.309972 -0.017004 11 1 0 -4.340217 1.152550 0.061227 12 1 0 -2.245652 2.485876 0.034939 13 1 0 0.925385 2.257431 -0.195583 14 1 0 0.978657 -2.197224 0.123218 15 16 0 2.343828 0.013449 0.005458 16 8 0 2.965298 -0.122798 -1.261160 17 8 0 2.924882 0.087512 1.296089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4221922 0.5301248 0.4782792 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 305.9642775338 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.010388 0.000353 0.005436 Ang= 1.34 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) = 0.176220605539 A.U. after 19 cycles NFock= 18 Conv=0.92D-08 -V/T= 1.0054 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=3.92D-01 Max=8.89D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=9.40D-02 Max=1.19D+00 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=2.45D-02 Max=2.72D-01 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=6.25D-03 Max=6.01D-02 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=2.00D-03 Max=2.76D-02 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=4.91D-04 Max=5.87D-03 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=1.70D-04 Max=1.49D-03 NDo= 54 LinEq1: Iter= 7 NonCon= 54 RMS=4.22D-05 Max=4.72D-04 NDo= 54 LinEq1: Iter= 8 NonCon= 54 RMS=1.38D-05 Max=1.44D-04 NDo= 54 LinEq1: Iter= 9 NonCon= 41 RMS=4.35D-06 Max=4.92D-05 NDo= 54 LinEq1: Iter= 10 NonCon= 21 RMS=6.58D-07 Max=4.23D-06 NDo= 54 LinEq1: Iter= 11 NonCon= 3 RMS=1.41D-07 Max=1.36D-06 NDo= 54 LinEq1: Iter= 12 NonCon= 3 RMS=4.38D-08 Max=5.14D-07 NDo= 54 LinEq1: Iter= 13 NonCon= 1 RMS=1.45D-08 Max=1.63D-07 NDo= 54 LinEq1: Iter= 14 NonCon= 0 RMS=4.14D-09 Max=3.04D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 14 iterations. Isotropic polarizability for W= 0.000000 127.58 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. Calling FoFJK, ICntrl= 100127 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 0.001111388 0.004855689 -0.000061706 2 6 0.001645676 -0.004598398 0.000144545 3 6 -0.000340889 0.000225598 0.000267560 4 6 0.000007655 0.000087816 -0.000078598 5 6 0.000108526 -0.000004606 0.000079396 6 6 -0.000188994 -0.000435574 -0.000248329 7 6 -0.019486102 -0.014040065 -0.000786328 8 6 -0.020741259 0.014058063 -0.000012783 9 1 0.000054359 -0.000013723 0.000073786 10 1 0.000009015 0.000005826 0.000013881 11 1 -0.000010083 -0.000025427 -0.000015941 12 1 -0.000016958 0.000027682 -0.000086906 13 1 0.000142441 0.001016009 0.000331562 14 1 -0.000076963 -0.001289072 -0.000172058 15 16 0.038163058 -0.000040532 0.000565812 16 8 -0.000176768 0.000099869 0.000021265 17 8 -0.000204100 0.000070844 -0.000035157 ------------------------------------------------------------------- Cartesian Forces: Max 0.038163058 RMS 0.007295226 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022484565 RMS 0.003352604 Search for a saddle point. Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06923 -0.00252 -0.00172 0.00032 0.00085 Eigenvalues --- 0.00233 0.00390 0.00608 0.00946 0.01501 Eigenvalues --- 0.01744 0.02071 0.02133 0.02190 0.02225 Eigenvalues --- 0.02825 0.02986 0.03228 0.04562 0.05194 Eigenvalues --- 0.05582 0.09092 0.10389 0.10887 0.10939 Eigenvalues --- 0.11386 0.11573 0.13105 0.14524 0.16487 Eigenvalues --- 0.25968 0.26383 0.27376 0.27812 0.27879 Eigenvalues --- 0.27978 0.37819 0.39086 0.42310 0.51469 Eigenvalues --- 0.53547 0.67968 0.72749 0.88125 0.88915 Eigenvectors required to have negative eigenvalues: R16 R14 R1 A24 A21 1 0.60345 0.54297 0.26921 -0.26761 -0.24366 A22 A19 A25 A20 A23 1 0.18677 0.14769 -0.13650 0.09611 0.08088 RFO step: Lambda0=8.654795493D-03 Lambda=-9.05736018D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.05111407 RMS(Int)= 0.00212758 Iteration 2 RMS(Cart)= 0.00212623 RMS(Int)= 0.00051120 Iteration 3 RMS(Cart)= 0.00000705 RMS(Int)= 0.00051108 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00051108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04149 0.00253 0.00000 0.10268 0.10277 3.14426 R2 2.78762 -0.00044 0.00000 -0.01165 -0.01165 2.77597 R3 2.40040 0.00000 0.00000 -0.01457 -0.01447 2.38593 R4 2.78846 -0.00049 0.00000 -0.01216 -0.01219 2.77627 R5 2.40392 0.00040 0.00000 -0.01978 -0.01963 2.38429 R6 2.53533 0.00027 0.00000 -0.00067 -0.00065 2.53468 R7 2.06721 0.00002 0.00000 0.00248 0.00248 2.06969 R8 2.74749 0.00037 0.00000 -0.00187 -0.00182 2.74567 R9 2.05978 0.00001 0.00000 0.00054 0.00054 2.06032 R10 2.53545 0.00027 0.00000 -0.00067 -0.00062 2.53483 R11 2.05999 -0.00002 0.00000 0.00036 0.00036 2.06036 R12 2.06644 0.00003 0.00000 0.00309 0.00309 2.06953 R13 1.94553 0.00059 0.00000 0.00302 0.00302 1.94856 R14 5.03595 -0.02159 0.00000 -0.15330 -0.15345 4.88250 R15 1.94874 0.00101 0.00000 -0.00268 -0.00268 1.94606 R16 4.79566 -0.02248 0.00000 0.13996 0.13989 4.93555 R17 2.67856 0.00009 0.00000 -0.00155 -0.00155 2.67701 R18 2.67837 0.00012 0.00000 -0.00150 -0.00150 2.67688 A1 1.99519 -0.00011 0.00000 -0.02242 -0.02260 1.97258 A2 2.14990 -0.00205 0.00000 -0.01470 -0.01462 2.13528 A3 2.13809 0.00217 0.00000 0.03712 0.03722 2.17531 A4 1.98534 0.00006 0.00000 -0.01416 -0.01448 1.97086 A5 2.16007 -0.00216 0.00000 -0.02491 -0.02458 2.13549 A6 2.13777 0.00210 0.00000 0.03907 0.03906 2.17683 A7 2.19166 -0.00035 0.00000 0.01290 0.01274 2.20440 A8 1.97921 0.00023 0.00000 -0.00857 -0.00849 1.97072 A9 2.11230 0.00012 0.00000 -0.00436 -0.00428 2.10801 A10 2.10224 0.00034 0.00000 0.00143 0.00135 2.10359 A11 2.12808 -0.00016 0.00000 -0.00130 -0.00127 2.12681 A12 2.05287 -0.00018 0.00000 -0.00012 -0.00009 2.05278 A13 2.10205 0.00029 0.00000 0.00162 0.00157 2.10363 A14 2.05302 -0.00016 0.00000 -0.00030 -0.00027 2.05274 A15 2.12811 -0.00013 0.00000 -0.00133 -0.00130 2.12681 A16 2.18638 -0.00024 0.00000 0.01717 0.01705 2.20343 A17 1.98326 0.00011 0.00000 -0.01131 -0.01126 1.97200 A18 2.11353 0.00014 0.00000 -0.00589 -0.00583 2.10770 A19 3.00219 -0.00061 0.00000 -0.01178 -0.01163 2.99056 A20 1.90697 -0.00044 0.00000 0.05407 0.05371 1.96068 A21 1.37383 0.00105 0.00000 -0.04244 -0.04228 1.33155 A22 2.88379 -0.00064 0.00000 0.12005 0.11990 3.00369 A23 1.97016 -0.00031 0.00000 -0.02297 -0.02295 1.94721 A24 1.42913 0.00095 0.00000 -0.09719 -0.09702 1.33211 A25 1.23458 0.00495 0.00000 0.00580 0.00503 1.23961 A26 1.94855 -0.00072 0.00000 -0.01088 -0.00998 1.93857 A27 1.92614 -0.00081 0.00000 -0.01955 -0.02045 1.90569 A28 1.90307 -0.00092 0.00000 0.00043 0.00021 1.90328 A29 1.91888 -0.00069 0.00000 0.01117 0.01158 1.93046 A30 2.26399 0.00035 0.00000 0.01183 0.01130 2.27529 D1 0.08841 0.00017 0.00000 0.04258 0.04240 0.13081 D2 -3.05316 0.00017 0.00000 0.04340 0.04281 -3.01034 D3 -3.04978 0.00015 0.00000 0.04359 0.04352 -3.00626 D4 0.09184 0.00014 0.00000 0.04441 0.04394 0.13578 D5 -0.06493 -0.00011 0.00000 -0.03215 -0.03219 -0.09712 D6 3.08281 -0.00008 0.00000 -0.02734 -0.02718 3.05563 D7 3.07329 -0.00009 0.00000 -0.03327 -0.03346 3.03983 D8 -0.06217 -0.00007 0.00000 -0.02846 -0.02845 -0.09061 D9 3.11657 -0.00002 0.00000 -0.01091 -0.01097 3.10560 D10 -0.07930 -0.00009 0.00000 -0.03056 -0.03119 -0.11049 D11 -0.02134 -0.00004 0.00000 -0.00969 -0.00959 -0.03093 D12 3.06597 -0.00011 0.00000 -0.02934 -0.02980 3.03617 D13 -0.06555 -0.00010 0.00000 -0.03196 -0.03221 -0.09776 D14 3.08285 -0.00007 0.00000 -0.02720 -0.02725 3.05560 D15 3.07601 -0.00010 0.00000 -0.03276 -0.03264 3.04337 D16 -0.05877 -0.00007 0.00000 -0.02801 -0.02768 -0.08645 D17 3.13197 -0.00003 0.00000 -0.00835 -0.00770 3.12427 D18 -0.03953 -0.00017 0.00000 -0.03038 -0.02953 -0.06906 D19 -0.00959 -0.00003 0.00000 -0.00747 -0.00723 -0.01683 D20 3.10209 -0.00017 0.00000 -0.02950 -0.02906 3.07303 D21 0.00682 0.00002 0.00000 0.00363 0.00395 0.01077 D22 -3.13399 0.00004 0.00000 0.00521 0.00560 -3.12839 D23 3.14112 -0.00001 0.00000 -0.00148 -0.00138 3.13974 D24 0.00031 0.00001 0.00000 0.00010 0.00027 0.00058 D25 0.02877 0.00006 0.00000 0.01460 0.01502 0.04379 D26 -3.11369 0.00005 0.00000 0.01320 0.01351 -3.10018 D27 -3.11357 0.00004 0.00000 0.01308 0.01344 -3.10014 D28 0.02715 0.00003 0.00000 0.01169 0.01192 0.03908 D29 0.00576 0.00003 0.00000 0.00397 0.00421 0.00998 D30 3.14079 0.00000 0.00000 -0.00119 -0.00117 3.13962 D31 -3.13493 0.00004 0.00000 0.00542 0.00579 -3.12913 D32 0.00010 0.00001 0.00000 0.00026 0.00041 0.00051 D33 0.04282 0.00013 0.00000 0.01184 0.01260 0.05542 D34 1.84885 0.00091 0.00000 0.01707 0.01705 1.86590 D35 -1.78655 -0.00077 0.00000 -0.00728 -0.00681 -1.79336 D36 -3.10646 0.00009 0.00000 0.00835 0.00876 -3.09770 D37 -1.30043 0.00086 0.00000 0.01358 0.01321 -1.28722 D38 1.34735 -0.00081 0.00000 -0.01077 -0.01065 1.33670 D39 0.00062 0.00007 0.00000 0.01208 0.01222 0.01283 D40 -1.86725 -0.00064 0.00000 0.02257 0.02185 -1.84540 D41 1.83988 0.00075 0.00000 -0.01065 -0.01180 1.82808 D42 3.13451 0.00002 0.00000 0.00980 0.01260 -3.13607 D43 1.26664 -0.00069 0.00000 0.02029 0.02224 1.28888 D44 -1.30942 0.00070 0.00000 -0.01293 -0.01141 -1.32083 Item Value Threshold Converged? Maximum Force 0.022485 0.000450 NO RMS Force 0.003353 0.000300 NO Maximum Displacement 0.222281 0.001800 NO RMS Displacement 0.051033 0.001200 NO Predicted change in Energy=-7.120474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854984 1.476598 0.016202 2 6 0 -0.851054 -0.187192 0.000032 3 6 0 0.501031 -0.756951 0.074921 4 6 0 1.654060 -0.072348 0.044624 5 6 0 1.649376 1.376924 -0.058546 6 6 0 0.492213 2.055158 -0.074545 7 6 0 -1.920215 2.148726 0.103584 8 6 0 -1.913378 -0.864267 -0.070371 9 1 0 0.499751 -1.849547 0.150875 10 1 0 2.621661 -0.572414 0.093377 11 1 0 2.613530 1.882359 -0.119216 12 1 0 0.484279 3.147651 -0.150329 13 1 0 -2.697450 2.822580 0.174690 14 1 0 -2.696177 -1.531055 -0.126361 15 16 0 -4.031021 0.663426 -0.014415 16 8 0 -4.647585 0.552716 1.256168 17 8 0 -4.603436 0.769620 -1.305793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.663873 0.000000 3 C 2.613612 1.469138 0.000000 4 C 2.948787 2.508141 1.341296 0.000000 5 C 2.507457 2.949921 2.426918 1.452946 0.000000 6 C 1.468981 2.614968 2.816092 2.427009 1.341374 7 C 1.262579 2.571057 3.782354 4.208572 3.655672 8 C 2.570475 1.261713 2.421156 3.656087 4.209072 9 H 3.593979 2.147289 1.095234 2.121828 3.431560 10 H 4.036269 3.495262 2.128724 1.090273 2.183652 11 H 3.494792 4.037400 3.386192 2.183645 1.090293 12 H 2.147970 3.595399 3.911129 3.431441 2.121639 13 H 2.287240 3.535309 4.801382 5.228112 4.586852 14 H 3.529347 2.286137 3.295738 4.591473 5.229223 15 S 3.278627 3.291801 4.750258 5.732800 5.725202 16 O 4.095717 4.066816 5.442317 6.447423 6.485330 17 O 4.037125 4.086691 5.503851 6.456686 6.404850 6 7 8 9 10 6 C 0.000000 7 C 2.420804 0.000000 8 C 3.782847 3.018018 0.000000 9 H 3.911214 4.673826 2.615897 0.000000 10 H 3.386279 5.294652 4.547370 2.477272 0.000000 11 H 2.128812 4.547024 5.295209 4.297457 2.463975 12 H 1.095147 2.616087 4.674467 5.006291 4.297287 13 H 3.290137 1.031131 3.777257 5.661398 6.310748 14 H 4.798900 3.767728 1.029813 3.223702 5.408020 15 S 4.732883 2.583707 2.611779 5.183652 6.767356 16 O 5.517758 3.363666 3.353123 5.786847 7.447143 17 O 5.397612 3.329858 3.381164 5.918144 7.480693 11 12 13 14 15 11 H 0.000000 12 H 2.477023 0.000000 13 H 5.401565 3.214764 0.000000 14 H 6.312245 5.657399 4.364032 0.000000 15 S 6.756244 5.155364 2.544822 2.571009 0.000000 16 O 7.508889 5.920131 3.181966 3.171984 1.416612 17 O 7.398024 5.733670 3.168479 3.212756 1.416542 16 17 16 O 0.000000 17 O 2.571505 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 -0.830242 0.824640 -0.053057 2 6 0 -0.839078 -0.837060 0.031505 3 6 0 -2.192990 -1.405297 -0.017441 4 6 0 -3.343921 -0.716520 -0.013218 5 6 0 -3.334737 0.735746 0.030276 6 6 0 -2.175538 1.410539 0.016276 7 6 0 0.236806 1.489361 -0.169933 8 6 0 0.221368 -1.513900 0.127752 9 1 0 -2.195098 -2.500091 -0.048415 10 1 0 -4.313095 -1.215220 -0.039613 11 1 0 -4.297268 1.246181 0.071868 12 1 0 -2.164216 2.505194 0.047069 13 1 0 1.015898 2.157354 -0.270094 14 1 0 1.002292 -2.180203 0.209685 15 16 0 2.343422 0.003749 0.005191 16 8 0 2.957187 -0.160972 -1.260885 17 8 0 2.918655 0.161191 1.290069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4100485 0.5303621 0.4781146 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 305.8604033858 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.010230 0.000141 0.005565 Ang= 1.33 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) = 0.175496787163 A.U. after 18 cycles NFock= 17 Conv=0.66D-08 -V/T= 1.0054 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=3.69D-01 Max=8.19D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=8.74D-02 Max=1.18D+00 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=2.25D-02 Max=2.39D-01 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=6.12D-03 Max=5.61D-02 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=1.78D-03 Max=2.61D-02 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=5.78D-04 Max=6.85D-03 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=1.92D-04 Max=1.39D-03 NDo= 54 LinEq1: Iter= 7 NonCon= 54 RMS=3.22D-05 Max=2.27D-04 NDo= 54 LinEq1: Iter= 8 NonCon= 54 RMS=6.04D-06 Max=6.09D-05 NDo= 54 LinEq1: Iter= 9 NonCon= 42 RMS=1.99D-06 Max=2.38D-05 NDo= 54 LinEq1: Iter= 10 NonCon= 22 RMS=5.42D-07 Max=3.62D-06 NDo= 54 LinEq1: Iter= 11 NonCon= 3 RMS=1.10D-07 Max=1.11D-06 NDo= 54 LinEq1: Iter= 12 NonCon= 2 RMS=3.11D-08 Max=4.46D-07 NDo= 54 LinEq1: Iter= 13 NonCon= 1 RMS=1.08D-08 Max=1.14D-07 NDo= 54 LinEq1: Iter= 14 NonCon= 0 RMS=2.65D-09 Max=2.57D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 14 iterations. Isotropic polarizability for W= 0.000000 122.69 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. Calling FoFJK, ICntrl= 100127 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 0.000948850 0.007070082 0.000011168 2 6 0.002137793 -0.006474763 0.000195017 3 6 -0.000261700 0.000316176 0.000465875 4 6 0.000077257 0.000012866 -0.000195938 5 6 0.000073871 0.000014697 0.000205864 6 6 -0.000084648 -0.000544986 -0.000466269 7 6 -0.015038881 -0.010357795 -0.000811161 8 6 -0.015234204 0.010652496 0.000031997 9 1 0.000061033 -0.000039824 0.000189633 10 1 0.000000311 0.000014537 0.000056455 11 1 -0.000002081 -0.000013239 -0.000056850 12 1 -0.000028883 0.000039977 -0.000207125 13 1 0.000251347 0.001103035 0.000652585 14 1 -0.000481516 -0.001069324 -0.000420607 15 16 0.027963652 -0.001110468 0.000356116 16 8 -0.000170644 0.000208206 0.000238854 17 8 -0.000211559 0.000178327 -0.000245614 ------------------------------------------------------------------- Cartesian Forces: Max 0.027963652 RMS 0.005539569 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016312082 RMS 0.002513277 Search for a saddle point. Step number 7 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06932 -0.00244 -0.00027 0.00069 0.00075 Eigenvalues --- 0.00165 0.00337 0.00577 0.00933 0.01257 Eigenvalues --- 0.01645 0.01689 0.01814 0.02122 0.02165 Eigenvalues --- 0.02171 0.02805 0.02980 0.04836 0.04981 Eigenvalues --- 0.05164 0.08540 0.10116 0.10521 0.10908 Eigenvalues --- 0.11447 0.11493 0.12519 0.14403 0.15285 Eigenvalues --- 0.25955 0.26340 0.27306 0.27784 0.27865 Eigenvalues --- 0.27963 0.38603 0.40068 0.42446 0.51610 Eigenvalues --- 0.53927 0.68193 0.72823 0.91877 0.92346 Eigenvectors required to have negative eigenvalues: R14 R16 R1 A21 A24 1 0.52276 0.51409 0.41195 -0.26058 -0.25549 A19 A22 A25 A3 A6 1 0.16092 0.15361 -0.11296 0.11267 0.11188 RFO step: Lambda0=3.237219176D-03 Lambda=-1.19620964D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.07268843 RMS(Int)= 0.00305415 Iteration 2 RMS(Cart)= 0.00350543 RMS(Int)= 0.00112594 Iteration 3 RMS(Cart)= 0.00001214 RMS(Int)= 0.00112586 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00112586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14426 0.00469 0.00000 0.21022 0.20881 3.35307 R2 2.77597 -0.00037 0.00000 -0.02335 -0.02355 2.75243 R3 2.38593 0.00024 0.00000 -0.02502 -0.02548 2.36045 R4 2.77627 -0.00040 0.00000 -0.02318 -0.02331 2.75296 R5 2.38429 0.00100 0.00000 -0.02365 -0.02357 2.36073 R6 2.53468 0.00031 0.00000 -0.00062 -0.00029 2.53439 R7 2.06969 0.00005 0.00000 0.00507 0.00507 2.07476 R8 2.74567 0.00046 0.00000 -0.00256 -0.00201 2.74366 R9 2.06032 0.00000 0.00000 0.00112 0.00112 2.06144 R10 2.53483 0.00031 0.00000 -0.00069 -0.00041 2.53442 R11 2.06036 0.00000 0.00000 0.00106 0.00106 2.06142 R12 2.06953 0.00005 0.00000 0.00500 0.00500 2.07452 R13 1.94856 0.00058 0.00000 0.00325 0.00325 1.95181 R14 4.88250 -0.01569 0.00000 -0.04271 -0.04273 4.83977 R15 1.94606 0.00108 0.00000 0.00500 0.00500 1.95106 R16 4.93555 -0.01631 0.00000 -0.10967 -0.10895 4.82660 R17 2.67701 0.00027 0.00000 0.00089 0.00089 2.67790 R18 2.67688 0.00032 0.00000 0.00066 0.00066 2.67754 A1 1.97258 -0.00046 0.00000 -0.03505 -0.03579 1.93679 A2 2.13528 -0.00168 0.00000 -0.04022 -0.04145 2.09383 A3 2.17531 0.00214 0.00000 0.07525 0.07721 2.25252 A4 1.97086 -0.00015 0.00000 -0.03671 -0.03753 1.93333 A5 2.13549 -0.00199 0.00000 -0.03697 -0.03800 2.09749 A6 2.17683 0.00214 0.00000 0.07368 0.07553 2.25237 A7 2.20440 -0.00027 0.00000 0.02458 0.02346 2.22786 A8 1.97072 0.00020 0.00000 -0.01548 -0.01496 1.95575 A9 2.10801 0.00007 0.00000 -0.00922 -0.00868 2.09933 A10 2.10359 0.00046 0.00000 0.00607 0.00575 2.10935 A11 2.12681 -0.00022 0.00000 -0.00373 -0.00359 2.12322 A12 2.05278 -0.00024 0.00000 -0.00235 -0.00218 2.05060 A13 2.10363 0.00049 0.00000 0.00567 0.00531 2.10894 A14 2.05274 -0.00026 0.00000 -0.00219 -0.00200 2.05074 A15 2.12681 -0.00024 0.00000 -0.00349 -0.00332 2.12349 A16 2.20343 -0.00012 0.00000 0.02381 0.02259 2.22602 A17 1.97200 0.00004 0.00000 -0.01536 -0.01479 1.95721 A18 2.10770 0.00008 0.00000 -0.00855 -0.00796 2.09974 A19 2.99056 -0.00081 0.00000 0.04445 0.04497 3.03553 A20 1.96068 -0.00034 0.00000 0.00674 0.00463 1.96531 A21 1.33155 0.00115 0.00000 -0.05162 -0.04999 1.28156 A22 3.00369 -0.00039 0.00000 0.01816 0.01829 3.02198 A23 1.94721 -0.00019 0.00000 0.02785 0.02712 1.97433 A24 1.33211 0.00058 0.00000 -0.04630 -0.04580 1.28631 A25 1.23961 0.00416 0.00000 0.03180 0.03151 1.27112 A26 1.93857 -0.00066 0.00000 0.00459 0.00604 1.94461 A27 1.90569 -0.00085 0.00000 -0.01381 -0.01500 1.89069 A28 1.90328 -0.00075 0.00000 -0.02084 -0.02299 1.88030 A29 1.93046 -0.00045 0.00000 0.00523 0.00750 1.93796 A30 2.27529 0.00035 0.00000 0.00540 0.00529 2.28058 D1 0.13081 0.00034 0.00000 0.09363 0.09291 0.22372 D2 -3.01034 0.00033 0.00000 0.09165 0.09124 -2.91910 D3 -3.00626 0.00033 0.00000 0.09899 0.09734 -2.90892 D4 0.13578 0.00032 0.00000 0.09700 0.09568 0.23145 D5 -0.09712 -0.00023 0.00000 -0.07181 -0.07229 -0.16941 D6 3.05563 -0.00018 0.00000 -0.06142 -0.06107 2.99456 D7 3.03983 -0.00023 0.00000 -0.07767 -0.07764 2.96219 D8 -0.09061 -0.00017 0.00000 -0.06728 -0.06642 -0.15703 D9 3.10560 -0.00007 0.00000 -0.05929 -0.05849 3.04711 D10 -0.11049 -0.00023 0.00000 -0.11022 -0.10786 -0.21835 D11 -0.03093 -0.00008 0.00000 -0.05296 -0.05277 -0.08370 D12 3.03617 -0.00024 0.00000 -0.10388 -0.10215 2.93402 D13 -0.09776 -0.00023 0.00000 -0.07024 -0.07050 -0.16827 D14 3.05560 -0.00017 0.00000 -0.05889 -0.05831 2.99729 D15 3.04337 -0.00022 0.00000 -0.06823 -0.06869 2.97469 D16 -0.08645 -0.00017 0.00000 -0.05688 -0.05650 -0.14295 D17 3.12427 -0.00003 0.00000 0.02688 0.02700 -3.13192 D18 -0.06906 -0.00027 0.00000 -0.01978 -0.02039 -0.08945 D19 -0.01683 -0.00004 0.00000 0.02469 0.02503 0.00821 D20 3.07303 -0.00028 0.00000 -0.02197 -0.02236 3.05067 D21 0.01077 0.00005 0.00000 0.00816 0.00927 0.02004 D22 -3.12839 0.00008 0.00000 0.01252 0.01411 -3.11428 D23 3.13974 -0.00001 0.00000 -0.00402 -0.00383 3.13591 D24 0.00058 0.00002 0.00000 0.00033 0.00101 0.00159 D25 0.04379 0.00015 0.00000 0.03453 0.03635 0.08014 D26 -3.10018 0.00013 0.00000 0.03158 0.03306 -3.06712 D27 -3.10014 0.00012 0.00000 0.03036 0.03170 -3.06843 D28 0.03908 0.00010 0.00000 0.02740 0.02842 0.06749 D29 0.00998 0.00007 0.00000 0.00967 0.01097 0.02095 D30 3.13962 0.00001 0.00000 -0.00148 -0.00109 3.13853 D31 -3.12913 0.00009 0.00000 0.01275 0.01439 -3.11474 D32 0.00051 0.00003 0.00000 0.00160 0.00234 0.00284 D33 0.05542 0.00020 0.00000 0.07526 0.07721 0.13263 D34 1.86590 0.00085 0.00000 0.06103 0.06061 1.92651 D35 -1.79336 -0.00063 0.00000 0.05761 0.05737 -1.73599 D36 -3.09770 0.00012 0.00000 0.07061 0.07509 -3.02261 D37 -1.28722 0.00076 0.00000 0.05639 0.05849 -1.22873 D38 1.33670 -0.00071 0.00000 0.05297 0.05525 1.39196 D39 0.01283 0.00016 0.00000 -0.02030 -0.01885 -0.00602 D40 -1.84540 -0.00039 0.00000 -0.03886 -0.03870 -1.88410 D41 1.82808 0.00059 0.00000 -0.02725 -0.02731 1.80077 D42 -3.13607 0.00010 0.00000 -0.02602 -0.02384 3.12327 D43 1.28888 -0.00045 0.00000 -0.04458 -0.04368 1.24519 D44 -1.32083 0.00054 0.00000 -0.03297 -0.03230 -1.35313 Item Value Threshold Converged? Maximum Force 0.016312 0.000450 NO RMS Force 0.002513 0.000300 NO Maximum Displacement 0.320974 0.001800 NO RMS Displacement 0.073289 0.001200 NO Predicted change in Energy=-4.100999D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855718 1.537590 0.042780 2 6 0 -0.857818 -0.236498 0.011226 3 6 0 0.497976 -0.756881 0.126554 4 6 0 1.647485 -0.068702 0.065684 5 6 0 1.644204 1.372308 -0.111618 6 6 0 0.493094 2.060358 -0.127144 7 6 0 -1.926325 2.159989 0.206053 8 6 0 -1.934094 -0.861359 -0.097349 9 1 0 0.511556 -1.847114 0.255500 10 1 0 2.616224 -0.564707 0.139916 11 1 0 2.609266 1.868015 -0.225181 12 1 0 0.500861 3.150183 -0.258923 13 1 0 -2.751219 2.765923 0.344543 14 1 0 -2.755804 -1.480769 -0.181562 15 16 0 -3.985966 0.658745 -0.045678 16 8 0 -4.637811 0.461851 1.197083 17 8 0 -4.515310 0.843056 -1.346987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.774370 0.000000 3 C 2.665352 1.456804 0.000000 4 C 2.974344 2.511507 1.341143 0.000000 5 C 2.510132 2.977157 2.429817 1.451881 0.000000 6 C 1.456521 2.668269 2.828643 2.429547 1.341159 7 C 1.249095 2.631124 3.793638 4.214129 3.670154 8 C 2.633910 1.249243 2.444588 3.671865 4.218256 9 H 3.656625 2.128130 1.097916 2.118753 3.432542 10 H 4.059984 3.491884 2.126990 1.090866 2.181771 11 H 3.491002 4.062701 3.386937 2.181857 1.090856 12 H 2.128799 3.659043 3.926035 3.432395 2.118907 13 H 2.278769 3.565193 4.797389 5.240368 4.633571 14 H 3.573674 2.277658 3.347541 4.630768 5.244521 15 S 3.252483 3.254230 4.705253 5.681316 5.675591 16 O 4.098031 4.022723 5.385876 6.408315 6.481153 17 O 3.975732 4.048138 5.464811 6.388034 6.304431 6 7 8 9 10 6 C 0.000000 7 C 2.444286 0.000000 8 C 3.798494 3.036552 0.000000 9 H 3.926206 4.690691 2.660342 0.000000 10 H 3.386734 5.297462 4.566146 2.467298 0.000000 11 H 2.127155 4.565391 5.301692 4.293440 2.459976 12 H 1.097791 2.662315 4.695484 5.023716 4.293511 13 H 3.353487 1.032853 3.744347 5.650994 6.320160 14 H 4.806025 3.754117 1.032457 3.316756 5.459048 15 S 4.693947 2.561098 2.554127 5.157300 6.717158 16 O 5.534889 3.349324 3.276664 5.721353 7.402193 17 O 5.296598 3.293795 3.336061 5.922361 7.419667 11 12 13 14 15 11 H 0.000000 12 H 2.467886 0.000000 13 H 5.464944 3.329842 0.000000 14 H 6.324573 5.661940 4.279159 0.000000 15 S 6.707581 5.136570 2.473271 2.471697 0.000000 16 O 7.517996 5.979384 3.097549 3.035850 1.417083 17 O 7.284818 5.627494 3.109776 3.139146 1.416892 16 17 16 O 0.000000 17 O 2.575387 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 -0.818939 0.879757 -0.112140 2 6 0 -0.817197 -0.887978 0.041145 3 6 0 -2.173802 -1.414094 -0.030301 4 6 0 -3.322724 -0.722548 -0.010152 5 6 0 -3.317966 0.727233 0.067762 6 6 0 -2.166575 1.413912 0.029319 7 6 0 0.250886 1.488720 -0.323981 8 6 0 0.259503 -1.504669 0.186116 9 1 0 -2.188468 -2.510598 -0.084000 10 1 0 -4.292033 -1.221794 -0.044522 11 1 0 -4.282196 1.230250 0.152623 12 1 0 -2.173238 2.510218 0.085997 13 1 0 1.075142 2.083132 -0.508539 14 1 0 1.081502 -2.117416 0.307888 15 16 0 2.311504 0.006849 0.018270 16 8 0 2.956015 -0.275372 -1.211803 17 8 0 2.848499 0.279701 1.300756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3717559 0.5394751 0.4840160 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 306.1402594321 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 0.020154 0.001426 -0.001057 Ang= 2.32 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) = 0.170884050877 A.U. after 17 cycles NFock= 16 Conv=0.63D-08 -V/T= 1.0053 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=3.26D-01 Max=6.50D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=7.42D-02 Max=9.95D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=2.03D-02 Max=1.64D-01 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=6.24D-03 Max=6.82D-02 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=1.59D-03 Max=1.59D-02 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=5.82D-04 Max=8.29D-03 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=1.40D-04 Max=1.15D-03 NDo= 54 LinEq1: Iter= 7 NonCon= 54 RMS=2.19D-05 Max=1.77D-04 NDo= 54 LinEq1: Iter= 8 NonCon= 53 RMS=5.47D-06 Max=5.19D-05 NDo= 54 LinEq1: Iter= 9 NonCon= 38 RMS=1.74D-06 Max=1.50D-05 NDo= 54 LinEq1: Iter= 10 NonCon= 10 RMS=3.70D-07 Max=3.57D-06 NDo= 54 LinEq1: Iter= 11 NonCon= 3 RMS=7.05D-08 Max=6.88D-07 NDo= 54 LinEq1: Iter= 12 NonCon= 2 RMS=1.30D-08 Max=1.21D-07 NDo= 54 LinEq1: Iter= 13 NonCon= 0 RMS=3.36D-09 Max=2.63D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 115.98 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. Calling FoFJK, ICntrl= 100127 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 0.001566056 0.013708768 0.000280697 2 6 0.001659647 -0.013664309 0.000008677 3 6 0.000409361 0.000747826 0.000912427 4 6 -0.000017775 -0.000058873 -0.000489637 5 6 0.000041633 0.000064055 0.000497839 6 6 0.000480736 -0.000835584 -0.001030768 7 6 -0.010763870 -0.006593685 -0.001257951 8 6 -0.010368030 0.007070512 -0.000318355 9 1 0.000031854 -0.000039361 0.000468439 10 1 -0.000018444 0.000042484 0.000175902 11 1 -0.000028468 -0.000044979 -0.000166524 12 1 -0.000032426 0.000042790 -0.000485582 13 1 0.000197764 0.000695641 0.001648614 14 1 -0.000231006 -0.000865247 -0.000818618 15 16 0.017320743 -0.000507934 0.000539492 16 8 -0.000152152 0.000182914 0.000276111 17 8 -0.000095623 0.000054983 -0.000240761 ------------------------------------------------------------------- Cartesian Forces: Max 0.017320743 RMS 0.004446821 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010923008 RMS 0.002010550 Search for a saddle point. Step number 8 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07495 -0.00294 -0.00140 -0.00083 0.00042 Eigenvalues --- 0.00057 0.00339 0.00530 0.00599 0.00904 Eigenvalues --- 0.01153 0.01577 0.01699 0.01985 0.02128 Eigenvalues --- 0.02158 0.02773 0.02968 0.04614 0.05484 Eigenvalues --- 0.05965 0.07515 0.09183 0.10538 0.10950 Eigenvalues --- 0.11281 0.11548 0.11794 0.14163 0.14233 Eigenvalues --- 0.25915 0.26275 0.27196 0.27692 0.27825 Eigenvalues --- 0.27838 0.40157 0.41734 0.42725 0.51497 Eigenvalues --- 0.54078 0.68465 0.72824 0.97354 0.98404 Eigenvectors required to have negative eigenvalues: R1 R16 R14 A24 A21 1 -0.61603 -0.41704 -0.40749 0.22574 0.22055 A6 A3 A22 A19 A20 1 -0.16429 -0.16305 -0.12376 -0.11861 -0.10257 RFO step: Lambda0=4.652346756D-06 Lambda=-1.93446334D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.07788566 RMS(Int)= 0.00220601 Iteration 2 RMS(Cart)= 0.00305229 RMS(Int)= 0.00091834 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00091833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35307 0.01092 0.00000 0.16438 0.16229 3.51537 R2 2.75243 0.00005 0.00000 -0.01445 -0.01463 2.73780 R3 2.36045 0.00125 0.00000 -0.01083 -0.01114 2.34930 R4 2.75296 -0.00002 0.00000 -0.01447 -0.01466 2.73830 R5 2.36073 0.00116 0.00000 -0.01075 -0.01131 2.34942 R6 2.53439 0.00032 0.00000 -0.00002 0.00038 2.53477 R7 2.07476 0.00009 0.00000 0.00252 0.00252 2.07728 R8 2.74366 0.00066 0.00000 -0.00008 0.00063 2.74429 R9 2.06144 -0.00002 0.00000 0.00093 0.00093 2.06237 R10 2.53442 0.00034 0.00000 -0.00003 0.00039 2.53482 R11 2.06142 -0.00003 0.00000 0.00089 0.00089 2.06231 R12 2.07452 0.00010 0.00000 0.00252 0.00252 2.07705 R13 1.95181 0.00047 0.00000 0.00437 0.00437 1.95618 R14 4.83977 -0.00957 0.00000 -0.14540 -0.14466 4.69511 R15 1.95106 0.00077 0.00000 0.00494 0.00494 1.95601 R16 4.82660 -0.00977 0.00000 -0.14830 -0.14767 4.67893 R17 2.67790 0.00029 0.00000 0.00294 0.00294 2.68084 R18 2.67754 0.00026 0.00000 0.00291 0.00291 2.68045 A1 1.93679 -0.00116 0.00000 -0.02880 -0.02995 1.90685 A2 2.09383 -0.00186 0.00000 -0.02790 -0.02932 2.06451 A3 2.25252 0.00302 0.00000 0.05669 0.05926 2.31178 A4 1.93333 -0.00103 0.00000 -0.02895 -0.03001 1.90332 A5 2.09749 -0.00194 0.00000 -0.02713 -0.02880 2.06869 A6 2.25237 0.00297 0.00000 0.05609 0.05880 2.31117 A7 2.22786 -0.00005 0.00000 0.00911 0.00747 2.23534 A8 1.95575 0.00007 0.00000 -0.00631 -0.00555 1.95020 A9 2.09933 -0.00003 0.00000 -0.00306 -0.00226 2.09707 A10 2.10935 0.00103 0.00000 0.00769 0.00711 2.11645 A11 2.12322 -0.00051 0.00000 -0.00368 -0.00340 2.11982 A12 2.05060 -0.00053 0.00000 -0.00404 -0.00374 2.04686 A13 2.10894 0.00103 0.00000 0.00752 0.00696 2.11589 A14 2.05074 -0.00053 0.00000 -0.00397 -0.00368 2.04706 A15 2.12349 -0.00050 0.00000 -0.00357 -0.00331 2.12019 A16 2.22602 0.00000 0.00000 0.00901 0.00742 2.23344 A17 1.95721 0.00000 0.00000 -0.00643 -0.00569 1.95152 A18 2.09974 0.00000 0.00000 -0.00282 -0.00205 2.09769 A19 3.03553 -0.00060 0.00000 -0.02062 -0.02011 3.01541 A20 1.96531 -0.00032 0.00000 -0.01289 -0.01430 1.95101 A21 1.28156 0.00091 0.00000 0.03261 0.03317 1.31473 A22 3.02198 -0.00044 0.00000 -0.02140 -0.02077 3.00121 A23 1.97433 -0.00016 0.00000 -0.00991 -0.01162 1.96272 A24 1.28631 0.00059 0.00000 0.03047 0.03117 1.31748 A25 1.27112 0.00412 0.00000 0.06037 0.06156 1.33268 A26 1.94461 -0.00057 0.00000 0.00882 0.00976 1.95437 A27 1.89069 -0.00091 0.00000 -0.01996 -0.02161 1.86908 A28 1.88030 -0.00100 0.00000 -0.01885 -0.02029 1.86001 A29 1.93796 -0.00031 0.00000 0.01002 0.01089 1.94884 A30 2.28058 0.00042 0.00000 -0.00719 -0.00722 2.27336 D1 0.22372 0.00073 0.00000 0.11002 0.10964 0.33335 D2 -2.91910 0.00074 0.00000 0.11318 0.11265 -2.80645 D3 -2.90892 0.00068 0.00000 0.11063 0.11026 -2.79866 D4 0.23145 0.00069 0.00000 0.11380 0.11327 0.34473 D5 -0.16941 -0.00054 0.00000 -0.08351 -0.08349 -0.25289 D6 2.99456 -0.00039 0.00000 -0.07099 -0.07036 2.92421 D7 2.96219 -0.00052 0.00000 -0.08482 -0.08492 2.87726 D8 -0.15703 -0.00037 0.00000 -0.07229 -0.07180 -0.22882 D9 3.04711 -0.00010 0.00000 -0.00340 -0.00345 3.04367 D10 -0.21835 -0.00044 0.00000 -0.06376 -0.06291 -0.28126 D11 -0.08370 -0.00013 0.00000 -0.00205 -0.00196 -0.08566 D12 2.93402 -0.00048 0.00000 -0.06240 -0.06143 2.87259 D13 -0.16827 -0.00052 0.00000 -0.08407 -0.08406 -0.25233 D14 2.99729 -0.00038 0.00000 -0.07149 -0.07088 2.92640 D15 2.97469 -0.00053 0.00000 -0.08750 -0.08755 2.88713 D16 -0.14295 -0.00039 0.00000 -0.07492 -0.07438 -0.21732 D17 -3.13192 -0.00007 0.00000 -0.02027 -0.02025 3.13102 D18 -0.08945 -0.00051 0.00000 -0.08592 -0.08475 -0.17421 D19 0.00821 -0.00006 0.00000 -0.01655 -0.01649 -0.00828 D20 3.05067 -0.00050 0.00000 -0.08219 -0.08099 2.96968 D21 0.02004 0.00016 0.00000 0.01206 0.01311 0.03314 D22 -3.11428 0.00025 0.00000 0.01626 0.01759 -3.09670 D23 3.13591 0.00001 0.00000 -0.00146 -0.00107 3.13484 D24 0.00159 0.00009 0.00000 0.00274 0.00341 0.00500 D25 0.08014 0.00045 0.00000 0.04374 0.04517 0.12531 D26 -3.06712 0.00039 0.00000 0.03939 0.04055 -3.02657 D27 -3.06843 0.00037 0.00000 0.03970 0.04087 -3.02756 D28 0.06749 0.00031 0.00000 0.03535 0.03625 0.10374 D29 0.02095 0.00020 0.00000 0.01131 0.01235 0.03329 D30 3.13853 0.00004 0.00000 -0.00215 -0.00178 3.13675 D31 -3.11474 0.00026 0.00000 0.01584 0.01716 -3.09758 D32 0.00284 0.00011 0.00000 0.00238 0.00303 0.00588 D33 0.13263 0.00055 0.00000 0.02493 0.02614 0.15876 D34 1.92651 0.00094 0.00000 0.02228 0.02335 1.94986 D35 -1.73599 -0.00035 0.00000 -0.00546 -0.00467 -1.74066 D36 -3.02261 0.00044 0.00000 0.01581 0.01607 -3.00655 D37 -1.22873 0.00083 0.00000 0.01315 0.01328 -1.21545 D38 1.39196 -0.00047 0.00000 -0.01459 -0.01474 1.37721 D39 -0.00602 0.00026 0.00000 0.04348 0.04493 0.03891 D40 -1.88410 -0.00033 0.00000 0.01548 0.01637 -1.86773 D41 1.80077 0.00065 0.00000 0.03877 0.03999 1.84076 D42 3.12327 0.00016 0.00000 0.03328 0.03369 -3.12623 D43 1.24519 -0.00042 0.00000 0.00528 0.00512 1.25032 D44 -1.35313 0.00056 0.00000 0.02856 0.02875 -1.32438 Item Value Threshold Converged? Maximum Force 0.010923 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.278624 0.001800 NO RMS Displacement 0.078470 0.001200 NO Predicted change in Energy=-6.696891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871304 1.579772 0.048990 2 6 0 -0.873427 -0.279730 -0.003746 3 6 0 0.480454 -0.759876 0.186500 4 6 0 1.623708 -0.062339 0.111553 5 6 0 1.619345 1.365820 -0.151637 6 6 0 0.473892 2.062890 -0.187680 7 6 0 -1.944915 2.163938 0.276260 8 6 0 -1.953969 -0.867347 -0.184929 9 1 0 0.505323 -1.841614 0.380325 10 1 0 2.594630 -0.545237 0.234772 11 1 0 2.585404 1.848600 -0.308635 12 1 0 0.490890 3.144225 -0.383903 13 1 0 -2.768892 2.760509 0.467906 14 1 0 -2.776261 -1.479275 -0.329004 15 16 0 -3.897379 0.659627 -0.036626 16 8 0 -4.546640 0.370108 1.191042 17 8 0 -4.440260 0.941915 -1.316291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.860251 0.000000 3 C 2.705570 1.449044 0.000000 4 C 2.987562 2.509231 1.341345 0.000000 5 C 2.507859 2.990589 2.435158 1.452214 0.000000 6 C 1.448782 2.708685 2.847466 2.434793 1.341368 7 C 1.243198 2.682909 3.799889 4.209336 3.677504 8 C 2.686126 1.243258 2.464939 3.679092 4.213872 9 H 3.702806 2.118477 1.099247 2.118689 3.436810 10 H 4.069751 3.486374 2.125592 1.091358 2.180053 11 H 3.485540 4.072623 3.388233 2.180161 1.091327 12 H 2.119075 3.705314 3.945564 3.436685 2.118981 13 H 2.273867 3.613626 4.799015 5.233583 4.646032 14 H 3.623467 2.272768 3.374829 4.643439 5.239024 15 S 3.164037 3.166664 4.607624 5.570063 5.562929 16 O 4.034311 3.916925 5.249537 6.278973 6.388552 17 O 3.874055 3.992178 5.419215 6.310227 6.185056 6 7 8 9 10 6 C 0.000000 7 C 2.464970 0.000000 8 C 3.805366 3.066181 0.000000 9 H 3.945729 4.696695 2.704964 0.000000 10 H 3.387967 5.286664 4.579263 2.463124 0.000000 11 H 2.125801 4.578791 5.291274 4.291746 2.454757 12 H 1.099126 2.707382 4.702088 5.044090 4.291924 13 H 3.381141 1.035163 3.775133 5.648689 6.304734 14 H 4.809408 3.785562 1.035073 3.376868 5.480578 15 S 4.593472 2.484546 2.475982 5.080733 6.608444 16 O 5.474681 3.289928 3.185363 5.574165 7.262922 17 O 5.165195 3.202546 3.276438 5.923287 7.355752 11 12 13 14 15 11 H 0.000000 12 H 2.464000 0.000000 13 H 5.486627 3.391016 0.000000 14 H 6.310516 5.661628 4.314033 0.000000 15 S 6.596524 5.054773 2.437569 2.432549 0.000000 16 O 7.436465 5.962624 3.065506 2.977415 1.418637 17 O 7.155235 5.480488 3.046984 3.099320 1.418431 16 17 16 O 0.000000 17 O 2.573907 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 -0.782922 0.917722 -0.144909 2 6 0 -0.781929 -0.928235 0.085253 3 6 0 -2.137007 -1.422786 -0.052257 4 6 0 -3.279399 -0.719949 -0.039250 5 6 0 -3.272797 0.726816 0.086251 6 6 0 -2.126681 1.422808 0.050460 7 6 0 0.290082 1.476251 -0.431700 8 6 0 0.298986 -1.497109 0.316977 9 1 0 -2.163547 -2.518065 -0.141722 10 1 0 -4.251221 -1.211282 -0.111471 11 1 0 -4.237782 1.223512 0.200670 12 1 0 -2.141997 2.517963 0.142535 13 1 0 1.113625 2.050822 -0.683113 14 1 0 1.121470 -2.093427 0.515227 15 16 0 2.242831 0.006447 0.014859 16 8 0 2.886333 -0.399802 -1.182386 17 8 0 2.791686 0.409079 1.259283 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3309579 0.5601636 0.4983962 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 307.2289900821 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 0.021264 -0.000078 0.000130 Ang= 2.44 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) = 0.164190776301 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 1.0051 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=3.30D-01 Max=5.28D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=6.85D-02 Max=7.40D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=2.11D-02 Max=1.56D-01 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=6.58D-03 Max=6.89D-02 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=1.60D-03 Max=1.29D-02 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=4.72D-04 Max=4.29D-03 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=8.23D-05 Max=5.96D-04 NDo= 54 LinEq1: Iter= 7 NonCon= 54 RMS=1.83D-05 Max=1.22D-04 NDo= 54 LinEq1: Iter= 8 NonCon= 53 RMS=5.14D-06 Max=5.51D-05 NDo= 54 LinEq1: Iter= 9 NonCon= 36 RMS=1.38D-06 Max=1.00D-05 NDo= 54 LinEq1: Iter= 10 NonCon= 10 RMS=2.75D-07 Max=2.48D-06 NDo= 54 LinEq1: Iter= 11 NonCon= 3 RMS=6.04D-08 Max=5.73D-07 NDo= 54 LinEq1: Iter= 12 NonCon= 1 RMS=1.42D-08 Max=9.90D-08 NDo= 54 LinEq1: Iter= 13 NonCon= 0 RMS=3.43D-09 Max=2.83D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 113.30 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. Calling FoFJK, ICntrl= 100127 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 0.002111733 0.015643880 0.000585810 2 6 0.002332432 -0.015461585 -0.000348256 3 6 0.000655802 0.001459668 0.001126566 4 6 -0.000146905 -0.000145858 -0.000750741 5 6 -0.000100319 0.000159248 0.000769771 6 6 0.000683966 -0.001530095 -0.001211601 7 6 -0.011167780 -0.006754612 -0.001671363 8 6 -0.011042028 0.007039899 0.000346653 9 1 -0.000003105 0.000015834 0.000709272 10 1 -0.000029994 0.000091874 0.000352253 11 1 -0.000044935 -0.000092223 -0.000343632 12 1 -0.000057557 -0.000017555 -0.000737813 13 1 0.000684962 0.001068397 0.002408709 14 1 0.000358445 -0.001311980 -0.001658018 15 16 0.016868920 -0.000398159 0.000419578 16 8 -0.000583437 0.000309651 0.000214271 17 8 -0.000520200 -0.000076384 -0.000211458 ------------------------------------------------------------------- Cartesian Forces: Max 0.016868920 RMS 0.004742929 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012076411 RMS 0.002069825 Search for a saddle point. Step number 9 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08397 -0.00247 -0.00191 -0.00096 0.00057 Eigenvalues --- 0.00082 0.00476 0.00522 0.00817 0.00887 Eigenvalues --- 0.01363 0.01528 0.01857 0.01941 0.02113 Eigenvalues --- 0.02163 0.02755 0.02961 0.04741 0.05710 Eigenvalues --- 0.06401 0.07258 0.08881 0.10586 0.10739 Eigenvalues --- 0.11038 0.11518 0.11710 0.13548 0.14106 Eigenvalues --- 0.25887 0.26233 0.27105 0.27593 0.27697 Eigenvalues --- 0.27815 0.41038 0.42111 0.43173 0.51203 Eigenvalues --- 0.53809 0.68510 0.72665 0.99838 1.01369 Eigenvectors required to have negative eigenvalues: R1 R16 R14 A24 A21 1 -0.65152 -0.40344 -0.39330 0.20738 0.20156 A6 A3 A22 A19 A4 1 -0.16282 -0.16094 -0.11781 -0.11280 0.09443 RFO step: Lambda0=2.453117070D-05 Lambda=-2.01036247D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.319 Iteration 1 RMS(Cart)= 0.05091749 RMS(Int)= 0.00113839 Iteration 2 RMS(Cart)= 0.00136947 RMS(Int)= 0.00051532 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00051532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51537 0.01208 0.00000 0.18284 0.18196 3.69733 R2 2.73780 0.00008 0.00000 -0.01357 -0.01369 2.72411 R3 2.34930 0.00175 0.00000 -0.00721 -0.00763 2.34167 R4 2.73830 0.00004 0.00000 -0.01380 -0.01391 2.72438 R5 2.34942 0.00193 0.00000 -0.00717 -0.00746 2.34196 R6 2.53477 0.00006 0.00000 -0.00043 -0.00030 2.53448 R7 2.07728 0.00011 0.00000 0.00374 0.00374 2.08102 R8 2.74429 0.00039 0.00000 -0.00230 -0.00202 2.74226 R9 2.06237 -0.00003 0.00000 0.00168 0.00168 2.06404 R10 2.53482 0.00006 0.00000 -0.00044 -0.00031 2.53451 R11 2.06231 -0.00003 0.00000 0.00169 0.00169 2.06399 R12 2.07705 0.00011 0.00000 0.00378 0.00378 2.08082 R13 1.95618 0.00052 0.00000 0.00488 0.00488 1.96106 R14 4.69511 -0.00871 0.00000 -0.14199 -0.14159 4.55352 R15 1.95601 0.00072 0.00000 0.00513 0.00513 1.96114 R16 4.67893 -0.00880 0.00000 -0.13695 -0.13645 4.54247 R17 2.68084 0.00039 0.00000 0.00388 0.00388 2.68472 R18 2.68045 0.00037 0.00000 0.00391 0.00391 2.68435 A1 1.90685 -0.00150 0.00000 -0.02009 -0.02035 1.88649 A2 2.06451 -0.00199 0.00000 -0.02532 -0.02646 2.03804 A3 2.31178 0.00349 0.00000 0.04545 0.04685 2.35863 A4 1.90332 -0.00141 0.00000 -0.01903 -0.01940 1.88392 A5 2.06869 -0.00205 0.00000 -0.02687 -0.02774 2.04095 A6 2.31117 0.00346 0.00000 0.04590 0.04714 2.35831 A7 2.23534 0.00019 0.00000 0.01703 0.01663 2.25196 A8 1.95020 -0.00005 0.00000 -0.00828 -0.00807 1.94213 A9 2.09707 -0.00014 0.00000 -0.00859 -0.00839 2.08868 A10 2.11645 0.00104 0.00000 0.01178 0.01176 2.12821 A11 2.11982 -0.00051 0.00000 -0.00634 -0.00632 2.11350 A12 2.04686 -0.00053 0.00000 -0.00544 -0.00543 2.04142 A13 2.11589 0.00104 0.00000 0.01193 0.01189 2.12778 A14 2.04706 -0.00053 0.00000 -0.00549 -0.00548 2.04158 A15 2.12019 -0.00051 0.00000 -0.00643 -0.00640 2.11378 A16 2.23344 0.00023 0.00000 0.01748 0.01705 2.25049 A17 1.95152 -0.00010 0.00000 -0.00857 -0.00834 1.94318 A18 2.09769 -0.00013 0.00000 -0.00876 -0.00855 2.08914 A19 3.01541 -0.00116 0.00000 -0.03912 -0.03888 2.97653 A20 1.95101 -0.00042 0.00000 0.00650 0.00602 1.95703 A21 1.31473 0.00155 0.00000 0.03278 0.03314 1.34788 A22 3.00121 -0.00102 0.00000 -0.03466 -0.03452 2.96669 A23 1.96272 -0.00037 0.00000 0.00172 0.00145 1.96416 A24 1.31748 0.00137 0.00000 0.03301 0.03322 1.35070 A25 1.33268 0.00452 0.00000 0.06083 0.06211 1.39479 A26 1.95437 -0.00041 0.00000 -0.00873 -0.00971 1.94466 A27 1.86908 -0.00093 0.00000 0.00077 0.00074 1.86982 A28 1.86001 -0.00098 0.00000 0.00196 0.00219 1.86220 A29 1.94884 -0.00018 0.00000 -0.00697 -0.00805 1.94079 A30 2.27336 0.00002 0.00000 -0.01375 -0.01380 2.25956 D1 0.33335 0.00100 0.00000 -0.06218 -0.06183 0.27152 D2 -2.80645 0.00097 0.00000 -0.06362 -0.06332 -2.86977 D3 -2.79866 0.00093 0.00000 -0.06644 -0.06594 -2.86460 D4 0.34473 0.00089 0.00000 -0.06788 -0.06744 0.27729 D5 -0.25289 -0.00078 0.00000 0.04545 0.04559 -0.20730 D6 2.92421 -0.00059 0.00000 0.04070 0.04037 2.96458 D7 2.87726 -0.00074 0.00000 0.04990 0.05011 2.92737 D8 -0.22882 -0.00054 0.00000 0.04516 0.04489 -0.18393 D9 3.04367 -0.00018 0.00000 0.02471 0.02480 3.06847 D10 -0.28126 -0.00057 0.00000 0.05905 0.05863 -0.22263 D11 -0.08566 -0.00024 0.00000 0.01985 0.01991 -0.06576 D12 2.87259 -0.00062 0.00000 0.05419 0.05374 2.92633 D13 -0.25233 -0.00077 0.00000 0.04537 0.04551 -0.20682 D14 2.92640 -0.00057 0.00000 0.04032 0.03998 2.96639 D15 2.88713 -0.00074 0.00000 0.04697 0.04726 2.93440 D16 -0.21732 -0.00054 0.00000 0.04191 0.04174 -0.17558 D17 3.13102 -0.00016 0.00000 0.00732 0.00744 3.13846 D18 -0.17421 -0.00062 0.00000 0.02984 0.02996 -0.14424 D19 -0.00828 -0.00019 0.00000 0.00558 0.00555 -0.00273 D20 2.96968 -0.00065 0.00000 0.02811 0.02807 2.99775 D21 0.03314 0.00026 0.00000 -0.00352 -0.00413 0.02902 D22 -3.09670 0.00037 0.00000 -0.00417 -0.00503 -3.10173 D23 3.13484 0.00006 0.00000 0.00198 0.00187 3.13671 D24 0.00500 0.00016 0.00000 0.00133 0.00096 0.00596 D25 0.12531 0.00075 0.00000 -0.01609 -0.01708 0.10824 D26 -3.02657 0.00067 0.00000 -0.01551 -0.01629 -3.04286 D27 -3.02756 0.00065 0.00000 -0.01547 -0.01622 -3.04378 D28 0.10374 0.00057 0.00000 -0.01489 -0.01543 0.08831 D29 0.03329 0.00030 0.00000 -0.00333 -0.00400 0.02929 D30 3.13675 0.00009 0.00000 0.00183 0.00166 3.13841 D31 -3.09758 0.00038 0.00000 -0.00395 -0.00483 -3.10241 D32 0.00588 0.00017 0.00000 0.00121 0.00083 0.00670 D33 0.15876 0.00072 0.00000 -0.02740 -0.02865 0.13011 D34 1.94986 0.00134 0.00000 -0.00203 -0.00279 1.94707 D35 -1.74066 -0.00032 0.00000 -0.03464 -0.03581 -1.77648 D36 -3.00655 0.00047 0.00000 -0.03012 -0.03003 -3.03658 D37 -1.21545 0.00109 0.00000 -0.00475 -0.00417 -1.21962 D38 1.37721 -0.00058 0.00000 -0.03736 -0.03719 1.34002 D39 0.03891 0.00045 0.00000 0.00055 -0.00020 0.03872 D40 -1.86773 -0.00030 0.00000 -0.00396 -0.00482 -1.87255 D41 1.84076 0.00106 0.00000 0.02382 0.02345 1.86421 D42 -3.12623 0.00022 0.00000 -0.00181 -0.00173 -3.12796 D43 1.25032 -0.00053 0.00000 -0.00632 -0.00635 1.24396 D44 -1.32438 0.00083 0.00000 0.02146 0.02191 -1.30247 Item Value Threshold Converged? Maximum Force 0.012076 0.000450 NO RMS Force 0.002070 0.000300 NO Maximum Displacement 0.171425 0.001800 NO RMS Displacement 0.050925 0.001200 NO Predicted change in Energy=-5.145745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886553 1.628661 0.039213 2 6 0 -0.888342 -0.327349 -0.006425 3 6 0 0.472492 -0.776480 0.151229 4 6 0 1.608513 -0.066001 0.092411 5 6 0 1.606151 1.369039 -0.123161 6 6 0 0.469037 2.079597 -0.153286 7 6 0 -1.979262 2.183701 0.222058 8 6 0 -1.985330 -0.884469 -0.155188 9 1 0 0.517963 -1.864981 0.311852 10 1 0 2.582346 -0.549697 0.195797 11 1 0 2.577155 1.852272 -0.251921 12 1 0 0.509894 3.167786 -0.316540 13 1 0 -2.804185 2.793912 0.377192 14 1 0 -2.808808 -1.505127 -0.272131 15 16 0 -3.826113 0.655945 -0.025683 16 8 0 -4.471870 0.416717 1.216948 17 8 0 -4.392488 0.888460 -1.307469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.956542 0.000000 3 C 2.764824 1.441680 0.000000 4 C 3.016631 2.512441 1.341188 0.000000 5 C 2.511442 3.018917 2.442074 1.451144 0.000000 6 C 1.441535 2.767207 2.872267 2.441795 1.341204 7 C 1.239159 2.747304 3.844318 4.236756 3.692971 8 C 2.749713 1.239312 2.479201 3.694171 4.240054 9 H 3.775253 2.107916 1.101228 2.115133 3.439808 10 H 4.099149 3.483677 2.122475 1.092246 2.176291 11 H 3.483107 4.101303 3.391530 2.176374 1.092219 12 H 2.108443 3.777195 3.972083 3.439707 2.115340 13 H 2.269218 3.682374 4.851326 5.266128 4.661725 14 H 3.689529 2.268468 3.387785 4.660118 5.270188 15 S 3.096999 3.098021 4.534439 5.483641 5.479735 16 O 3.963630 3.859009 5.196748 6.202311 6.296440 17 O 3.827927 3.930642 5.344890 6.235598 6.133287 6 7 8 9 10 6 C 0.000000 7 C 2.479090 0.000000 8 C 3.848325 3.091281 0.000000 9 H 3.972209 4.757733 2.728737 0.000000 10 H 3.391331 5.317934 4.593356 2.450534 0.000000 11 H 2.122633 4.592977 5.321219 4.286734 2.443345 12 H 1.101125 2.730277 4.761612 5.071853 4.286867 13 H 3.391995 1.037748 3.805843 5.722431 6.342502 14 H 4.858872 3.813112 1.037790 3.396753 5.495119 15 S 4.526741 2.409621 2.403774 5.033885 6.524643 16 O 5.390295 3.213275 3.123896 5.560916 7.192960 17 O 5.136669 3.136999 3.203973 5.858000 7.278490 11 12 13 14 15 11 H 0.000000 12 H 2.451188 0.000000 13 H 5.499208 3.406489 0.000000 14 H 6.346742 5.731655 4.347801 0.000000 15 S 6.517993 5.019453 2.403654 2.401224 0.000000 16 O 7.342149 5.893891 3.022817 2.945610 1.420691 17 O 7.114706 5.496419 2.998589 3.051103 1.420499 16 17 16 O 0.000000 17 O 2.569343 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 -0.753665 0.970535 -0.119043 2 6 0 -0.751991 -0.976384 0.074760 3 6 0 -2.113319 -1.435717 -0.044587 4 6 0 -3.249082 -0.722441 -0.036634 5 6 0 -3.245936 0.724813 0.069507 6 6 0 -2.108653 1.435226 0.042497 7 6 0 0.338595 1.509747 -0.346494 8 6 0 0.345340 -1.520992 0.262272 9 1 0 -2.159377 -2.533248 -0.122091 10 1 0 -4.223261 -1.212255 -0.100330 11 1 0 -4.216514 1.216744 0.163970 12 1 0 -2.148916 2.532674 0.122890 13 1 0 1.163154 2.106161 -0.549750 14 1 0 1.169066 -2.131275 0.423636 15 16 0 2.185944 0.004548 0.011209 16 8 0 2.828178 -0.328422 -1.211506 17 8 0 2.755947 0.333386 1.270089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2889296 0.5752945 0.5082414 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 307.8317858340 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.013763 -0.000292 -0.000053 Ang= -1.58 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) = 0.159061441548 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0049 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=3.37D-01 Max=4.42D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=6.36D-02 Max=7.73D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=2.00D-02 Max=1.57D-01 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=5.91D-03 Max=6.08D-02 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=1.45D-03 Max=1.27D-02 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=5.15D-04 Max=5.38D-03 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=8.62D-05 Max=8.34D-04 NDo= 54 LinEq1: Iter= 7 NonCon= 54 RMS=1.93D-05 Max=1.36D-04 NDo= 54 LinEq1: Iter= 8 NonCon= 52 RMS=4.94D-06 Max=5.15D-05 NDo= 54 LinEq1: Iter= 9 NonCon= 32 RMS=1.33D-06 Max=9.48D-06 NDo= 54 LinEq1: Iter= 10 NonCon= 9 RMS=2.69D-07 Max=2.09D-06 NDo= 54 LinEq1: Iter= 11 NonCon= 3 RMS=5.64D-08 Max=4.09D-07 NDo= 54 LinEq1: Iter= 12 NonCon= 1 RMS=1.34D-08 Max=1.17D-07 NDo= 54 LinEq1: Iter= 13 NonCon= 0 RMS=2.89D-09 Max=2.56D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 111.43 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. Calling FoFJK, ICntrl= 100127 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 0.002957526 0.015458004 0.000494071 2 6 0.002970613 -0.015390333 -0.000407473 3 6 0.000865505 0.001454298 0.000852476 4 6 -0.000191792 -0.000055333 -0.000606491 5 6 -0.000156481 0.000064445 0.000635833 6 6 0.000886680 -0.001517123 -0.000916959 7 6 -0.012418816 -0.007240552 -0.001406959 8 6 -0.012158770 0.007485846 0.000493660 9 1 0.000032580 -0.000069766 0.000586043 10 1 -0.000005579 0.000066504 0.000371551 11 1 -0.000016917 -0.000067097 -0.000364348 12 1 -0.000009167 0.000066312 -0.000626988 13 1 0.000920770 0.001775783 0.002144188 14 1 0.000703319 -0.001910757 -0.001534530 15 16 0.017413375 -0.000348543 0.000313466 16 8 -0.000923773 0.000383132 0.000136613 17 8 -0.000869074 -0.000154819 -0.000164152 ------------------------------------------------------------------- Cartesian Forces: Max 0.017413375 RMS 0.004923533 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012072111 RMS 0.002101490 Search for a saddle point. Step number 10 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09060 -0.00274 -0.00108 0.00010 0.00111 Eigenvalues --- 0.00151 0.00491 0.00639 0.00872 0.00969 Eigenvalues --- 0.01486 0.01590 0.01777 0.02100 0.02176 Eigenvalues --- 0.02274 0.02732 0.02947 0.04959 0.05954 Eigenvalues --- 0.06304 0.07705 0.09127 0.10296 0.10695 Eigenvalues --- 0.11126 0.11607 0.11790 0.13156 0.13932 Eigenvalues --- 0.25858 0.26175 0.27060 0.27476 0.27559 Eigenvalues --- 0.27784 0.42113 0.42308 0.44360 0.50840 Eigenvalues --- 0.53502 0.68882 0.72614 1.01639 1.03750 Eigenvectors required to have negative eigenvalues: R1 R16 R14 A24 A21 1 -0.65156 -0.41342 -0.40769 0.20301 0.19988 A6 A3 A22 A19 A4 1 -0.14980 -0.14857 -0.12428 -0.12156 0.09334 RFO step: Lambda0=3.051196902D-06 Lambda=-1.91211681D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.276 Iteration 1 RMS(Cart)= 0.04732772 RMS(Int)= 0.00136161 Iteration 2 RMS(Cart)= 0.00138090 RMS(Int)= 0.00049101 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00049101 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69733 0.01207 0.00000 0.18523 0.18438 3.88171 R2 2.72411 0.00027 0.00000 -0.01227 -0.01234 2.71176 R3 2.34167 0.00273 0.00000 -0.00513 -0.00539 2.33628 R4 2.72438 0.00025 0.00000 -0.01209 -0.01219 2.71219 R5 2.34196 0.00269 0.00000 -0.00503 -0.00540 2.33656 R6 2.53448 0.00005 0.00000 -0.00027 -0.00017 2.53431 R7 2.08102 0.00016 0.00000 0.00337 0.00337 2.08439 R8 2.74226 0.00037 0.00000 -0.00148 -0.00125 2.74101 R9 2.06404 0.00000 0.00000 0.00184 0.00184 2.06588 R10 2.53451 0.00006 0.00000 -0.00026 -0.00014 2.53437 R11 2.06399 0.00000 0.00000 0.00180 0.00180 2.06579 R12 2.08082 0.00016 0.00000 0.00334 0.00334 2.08416 R13 1.96106 0.00063 0.00000 0.00559 0.00559 1.96665 R14 4.55352 -0.00853 0.00000 -0.13034 -0.12983 4.42370 R15 1.96114 0.00076 0.00000 0.00590 0.00590 1.96704 R16 4.54247 -0.00857 0.00000 -0.13146 -0.13106 4.41142 R17 2.68472 0.00047 0.00000 0.00473 0.00473 2.68944 R18 2.68435 0.00047 0.00000 0.00435 0.00435 2.68870 A1 1.88649 -0.00147 0.00000 -0.02065 -0.02082 1.86567 A2 2.03804 -0.00208 0.00000 -0.02950 -0.03031 2.00773 A3 2.35863 0.00355 0.00000 0.05014 0.05113 2.40976 A4 1.88392 -0.00140 0.00000 -0.02120 -0.02124 1.86268 A5 2.04095 -0.00212 0.00000 -0.02809 -0.02930 2.01165 A6 2.35831 0.00352 0.00000 0.04929 0.05053 2.40884 A7 2.25196 0.00021 0.00000 0.01396 0.01361 2.26557 A8 1.94213 -0.00004 0.00000 -0.00680 -0.00662 1.93551 A9 2.08868 -0.00017 0.00000 -0.00704 -0.00687 2.08181 A10 2.12821 0.00107 0.00000 0.01325 0.01322 2.14143 A11 2.11350 -0.00053 0.00000 -0.00685 -0.00684 2.10667 A12 2.04142 -0.00055 0.00000 -0.00639 -0.00638 2.03504 A13 2.12778 0.00107 0.00000 0.01303 0.01305 2.14083 A14 2.04158 -0.00055 0.00000 -0.00631 -0.00633 2.03526 A15 2.11378 -0.00052 0.00000 -0.00670 -0.00671 2.10708 A16 2.25049 0.00024 0.00000 0.01347 0.01319 2.26368 A17 1.94318 -0.00008 0.00000 -0.00665 -0.00651 1.93666 A18 2.08914 -0.00016 0.00000 -0.00669 -0.00656 2.08258 A19 2.97653 -0.00178 0.00000 -0.04286 -0.04286 2.93367 A20 1.95703 -0.00046 0.00000 -0.00075 -0.00083 1.95620 A21 1.34788 0.00222 0.00000 0.04365 0.04384 1.39172 A22 2.96669 -0.00168 0.00000 -0.04441 -0.04410 2.92258 A23 1.96416 -0.00040 0.00000 0.00239 0.00177 1.96593 A24 1.35070 0.00206 0.00000 0.04236 0.04272 1.39342 A25 1.39479 0.00486 0.00000 0.06270 0.06372 1.45851 A26 1.94466 -0.00051 0.00000 -0.01249 -0.01365 1.93101 A27 1.86982 -0.00079 0.00000 0.00443 0.00457 1.87439 A28 1.86220 -0.00079 0.00000 0.00086 0.00069 1.86288 A29 1.94079 -0.00030 0.00000 -0.00566 -0.00634 1.93446 A30 2.25956 -0.00029 0.00000 -0.01622 -0.01629 2.24327 D1 0.27152 0.00079 0.00000 -0.04639 -0.04613 0.22539 D2 -2.86977 0.00075 0.00000 -0.05099 -0.05036 -2.92013 D3 -2.86460 0.00072 0.00000 -0.04574 -0.04580 -2.91040 D4 0.27729 0.00067 0.00000 -0.05034 -0.05002 0.22727 D5 -0.20730 -0.00063 0.00000 0.03283 0.03285 -0.17445 D6 2.96458 -0.00050 0.00000 0.02796 0.02764 2.99222 D7 2.92737 -0.00056 0.00000 0.03156 0.03191 2.95928 D8 -0.18393 -0.00043 0.00000 0.02668 0.02669 -0.15725 D9 3.06847 -0.00021 0.00000 -0.01738 -0.01704 3.05143 D10 -0.22263 -0.00043 0.00000 0.00338 0.00414 -0.21850 D11 -0.06576 -0.00028 0.00000 -0.01608 -0.01609 -0.08185 D12 2.92633 -0.00050 0.00000 0.00467 0.00508 2.93141 D13 -0.20682 -0.00060 0.00000 0.03613 0.03623 -0.17059 D14 2.96639 -0.00048 0.00000 0.03189 0.03166 2.99804 D15 2.93440 -0.00055 0.00000 0.04192 0.04191 2.97631 D16 -0.17558 -0.00042 0.00000 0.03768 0.03734 -0.13825 D17 3.13846 -0.00018 0.00000 0.03226 0.03224 -3.11249 D18 -0.14424 -0.00048 0.00000 0.06359 0.06253 -0.08171 D19 -0.00273 -0.00024 0.00000 0.02607 0.02621 0.02349 D20 2.99775 -0.00054 0.00000 0.05741 0.05651 3.05426 D21 0.02902 0.00019 0.00000 -0.00499 -0.00556 0.02345 D22 -3.10173 0.00027 0.00000 -0.00492 -0.00559 -3.10732 D23 3.13671 0.00006 0.00000 -0.00040 -0.00062 3.13609 D24 0.00596 0.00013 0.00000 -0.00033 -0.00065 0.00531 D25 0.10824 0.00066 0.00000 -0.01205 -0.01278 0.09546 D26 -3.04286 0.00060 0.00000 -0.01001 -0.01052 -3.05338 D27 -3.04378 0.00059 0.00000 -0.01213 -0.01276 -3.05654 D28 0.08831 0.00053 0.00000 -0.01009 -0.01050 0.07781 D29 0.02929 0.00023 0.00000 -0.00130 -0.00170 0.02759 D30 3.13841 0.00009 0.00000 0.00396 0.00393 -3.14085 D31 -3.10241 0.00028 0.00000 -0.00343 -0.00406 -3.10647 D32 0.00670 0.00015 0.00000 0.00183 0.00157 0.00828 D33 0.13011 0.00058 0.00000 0.02634 0.02615 0.15626 D34 1.94707 0.00151 0.00000 0.05088 0.05045 1.99752 D35 -1.77648 -0.00046 0.00000 0.01606 0.01526 -1.76122 D36 -3.03658 0.00029 0.00000 0.02359 0.02439 -3.01218 D37 -1.21962 0.00122 0.00000 0.04813 0.04869 -1.17092 D38 1.34002 -0.00075 0.00000 0.01331 0.01350 1.35352 D39 0.03872 0.00036 0.00000 -0.04746 -0.04873 -0.01001 D40 -1.87255 -0.00042 0.00000 -0.05031 -0.05144 -1.92399 D41 1.86421 0.00126 0.00000 -0.02001 -0.02069 1.84351 D42 -3.12796 0.00008 0.00000 -0.04800 -0.04806 3.10717 D43 1.24396 -0.00070 0.00000 -0.05084 -0.05078 1.19319 D44 -1.30247 0.00098 0.00000 -0.02054 -0.02002 -1.32249 Item Value Threshold Converged? Maximum Force 0.012072 0.000450 NO RMS Force 0.002101 0.000300 NO Maximum Displacement 0.176378 0.001800 NO RMS Displacement 0.047244 0.001200 NO Predicted change in Energy=-5.479575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901310 1.676676 0.047831 2 6 0 -0.902589 -0.377030 0.006904 3 6 0 0.465968 -0.793296 0.123765 4 6 0 1.592141 -0.067425 0.065503 5 6 0 1.588169 1.371930 -0.113758 6 6 0 0.459666 2.096443 -0.127591 7 6 0 -2.010177 2.197311 0.214583 8 6 0 -2.016901 -0.901901 -0.101005 9 1 0 0.534831 -1.886136 0.256406 10 1 0 2.570836 -0.548340 0.142989 11 1 0 2.562431 1.853263 -0.232717 12 1 0 0.520667 3.188570 -0.268668 13 1 0 -2.831029 2.819764 0.362307 14 1 0 -2.837183 -1.537968 -0.178796 15 16 0 -3.753653 0.656982 -0.045391 16 8 0 -4.439330 0.462812 1.186526 17 8 0 -4.301936 0.850330 -1.343990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.054115 0.000000 3 C 2.824177 1.435229 0.000000 4 C 3.042943 2.514551 1.341100 0.000000 5 C 2.513263 3.045866 2.450297 1.450480 0.000000 6 C 1.435003 2.826994 2.900656 2.449920 1.341130 7 C 1.236306 2.810181 3.883719 4.257693 3.706367 8 C 2.813495 1.236456 2.495387 3.707999 4.262276 9 H 3.847029 2.099006 1.103012 2.112359 3.444059 10 H 4.124991 3.480309 2.119161 1.093219 2.172324 11 H 3.479568 4.127710 3.395071 2.172427 1.093169 12 H 2.099528 3.849040 4.001531 3.444013 2.112756 13 H 2.264809 3.750292 4.897070 5.290405 4.674630 14 H 3.759375 2.263827 3.399542 4.673445 5.296742 15 S 3.030565 3.033230 4.465101 5.395793 5.389888 16 O 3.909946 3.821699 5.173898 6.157637 6.232815 17 O 3.766201 3.858353 5.252497 6.129363 6.039774 6 7 8 9 10 6 C 0.000000 7 C 2.495472 0.000000 8 C 3.888978 3.115246 0.000000 9 H 4.001754 4.811793 2.758223 0.000000 10 H 3.394868 5.341293 4.607805 2.438828 0.000000 11 H 2.119388 4.607297 5.345891 4.281765 2.430828 12 H 1.102890 2.760670 4.816567 5.101818 4.282190 13 H 3.404683 1.040705 3.837741 5.786685 6.369645 14 H 4.907217 3.845906 1.040911 3.417762 5.507230 15 S 4.453186 2.340920 2.334420 4.994960 6.441076 16 O 5.328773 3.139100 3.064040 5.578974 7.159178 17 O 5.070037 3.081504 3.136353 5.783063 7.169545 11 12 13 14 15 11 H 0.000000 12 H 2.439905 0.000000 13 H 5.511586 3.430454 0.000000 14 H 6.376455 5.798569 4.391203 0.000000 15 S 6.431104 4.972787 2.386437 2.382336 0.000000 16 O 7.278205 5.843708 2.970050 2.904152 1.423192 17 O 7.025691 5.466369 2.992272 3.034328 1.422799 16 17 16 O 0.000000 17 O 2.563701 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 -0.724203 1.019210 -0.119200 2 6 0 -0.723886 -1.028403 0.044100 3 6 0 -2.093251 -1.449708 -0.040900 4 6 0 -3.218703 -0.720677 -0.020399 5 6 0 -3.213010 0.726801 0.072699 6 6 0 -2.084039 1.449870 0.037674 7 6 0 0.384106 1.528014 -0.322233 8 6 0 0.390656 -1.546873 0.177548 9 1 0 -2.163402 -2.548452 -0.107798 10 1 0 -4.198049 -1.204507 -0.064186 11 1 0 -4.186386 1.215216 0.167609 12 1 0 -2.143709 2.548518 0.113684 13 1 0 1.204557 2.139840 -0.510904 14 1 0 1.210958 -2.177883 0.289029 15 16 0 2.127993 0.004413 0.020413 16 8 0 2.807347 -0.263456 -1.201143 17 8 0 2.682918 0.274365 1.302420 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2440721 0.5912955 0.5184343 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 308.4301842086 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.011143 0.001314 -0.000094 Ang= -1.29 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) = 0.153638016802 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0047 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=3.44D-01 Max=4.55D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=6.43D-02 Max=8.74D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=1.90D-02 Max=1.65D-01 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=5.41D-03 Max=6.51D-02 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=1.43D-03 Max=1.47D-02 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=5.41D-04 Max=6.52D-03 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=9.20D-05 Max=6.68D-04 NDo= 54 LinEq1: Iter= 7 NonCon= 54 RMS=2.39D-05 Max=2.08D-04 NDo= 54 LinEq1: Iter= 8 NonCon= 52 RMS=7.25D-06 Max=7.43D-05 NDo= 54 LinEq1: Iter= 9 NonCon= 34 RMS=1.47D-06 Max=9.76D-06 NDo= 54 LinEq1: Iter= 10 NonCon= 12 RMS=3.17D-07 Max=3.25D-06 NDo= 54 LinEq1: Iter= 11 NonCon= 3 RMS=6.57D-08 Max=6.13D-07 NDo= 54 LinEq1: Iter= 12 NonCon= 3 RMS=1.23D-08 Max=1.06D-07 NDo= 54 LinEq1: Iter= 13 NonCon= 0 RMS=2.71D-09 Max=2.43D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 110.09 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. Calling FoFJK, ICntrl= 100127 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 0.003589833 0.014518966 0.000538788 2 6 0.003672598 -0.014357977 -0.000329060 3 6 0.001011025 0.001299289 0.000594002 4 6 -0.000240154 0.000047885 -0.000433914 5 6 -0.000203861 -0.000027489 0.000504990 6 6 0.001018335 -0.001368352 -0.000719808 7 6 -0.012974324 -0.007421063 -0.001817678 8 6 -0.012789701 0.007621467 0.000038080 9 1 0.000080375 -0.000121782 0.000433218 10 1 0.000017454 0.000046311 0.000362951 11 1 0.000000780 -0.000045480 -0.000358156 12 1 0.000039028 0.000111326 -0.000527533 13 1 0.001092147 0.002104915 0.002202349 14 1 0.000881046 -0.002341766 -0.001025706 15 16 0.017037149 -0.000283783 0.000663828 16 8 -0.001203358 0.000413439 0.000042206 17 8 -0.001028374 -0.000195905 -0.000168558 ------------------------------------------------------------------- Cartesian Forces: Max 0.017037149 RMS 0.004873333 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011300411 RMS 0.002048721 Search for a saddle point. Step number 11 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09215 -0.00272 -0.00113 0.00147 0.00178 Eigenvalues --- 0.00449 0.00475 0.00721 0.00952 0.01116 Eigenvalues --- 0.01489 0.01631 0.01868 0.02092 0.02189 Eigenvalues --- 0.02642 0.02713 0.02934 0.05165 0.06067 Eigenvalues --- 0.06145 0.08106 0.09460 0.10015 0.10807 Eigenvalues --- 0.11225 0.11650 0.11854 0.12827 0.13760 Eigenvalues --- 0.25824 0.26116 0.27007 0.27358 0.27427 Eigenvalues --- 0.27749 0.42414 0.43068 0.45391 0.50412 Eigenvalues --- 0.53165 0.69200 0.72520 1.02902 1.05621 Eigenvectors required to have negative eigenvalues: R1 R16 R14 A24 A21 1 -0.63689 -0.43242 -0.42526 0.20396 0.19986 A22 A19 A6 A3 A4 1 -0.13723 -0.13445 -0.13440 -0.13222 0.09154 RFO step: Lambda0=6.653978731D-06 Lambda=-1.65913759D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.06915665 RMS(Int)= 0.00237399 Iteration 2 RMS(Cart)= 0.00287595 RMS(Int)= 0.00080754 Iteration 3 RMS(Cart)= 0.00000636 RMS(Int)= 0.00080753 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88171 0.01130 0.00000 0.17422 0.17245 4.05416 R2 2.71176 0.00046 0.00000 -0.01051 -0.01060 2.70116 R3 2.33628 0.00346 0.00000 -0.00314 -0.00377 2.33251 R4 2.71219 0.00045 0.00000 -0.00998 -0.00997 2.70222 R5 2.33656 0.00355 0.00000 -0.00288 -0.00294 2.33362 R6 2.53431 0.00005 0.00000 0.00005 0.00040 2.53471 R7 2.08439 0.00018 0.00000 0.00215 0.00215 2.08654 R8 2.74101 0.00033 0.00000 0.00067 0.00113 2.74214 R9 2.06588 0.00002 0.00000 0.00147 0.00147 2.06735 R10 2.53437 0.00005 0.00000 0.00007 0.00033 2.53470 R11 2.06579 0.00002 0.00000 0.00139 0.00139 2.06718 R12 2.08416 0.00018 0.00000 0.00209 0.00209 2.08625 R13 1.96665 0.00071 0.00000 0.00636 0.00636 1.97301 R14 4.42370 -0.00807 0.00000 -0.12437 -0.12394 4.29976 R15 1.96704 0.00081 0.00000 0.00675 0.00675 1.97379 R16 4.41142 -0.00805 0.00000 -0.12567 -0.12465 4.28677 R17 2.68944 0.00056 0.00000 0.00540 0.00540 2.69484 R18 2.68870 0.00052 0.00000 0.00491 0.00491 2.69361 A1 1.86567 -0.00134 0.00000 -0.02642 -0.02711 1.83855 A2 2.00773 -0.00215 0.00000 -0.03574 -0.03727 1.97046 A3 2.40976 0.00349 0.00000 0.06217 0.06439 2.47415 A4 1.86268 -0.00128 0.00000 -0.02780 -0.02860 1.83408 A5 2.01165 -0.00218 0.00000 -0.03187 -0.03310 1.97855 A6 2.40884 0.00345 0.00000 0.05964 0.06165 2.47049 A7 2.26557 0.00015 0.00000 0.00507 0.00401 2.26957 A8 1.93551 0.00002 0.00000 -0.00297 -0.00248 1.93303 A9 2.08181 -0.00017 0.00000 -0.00230 -0.00177 2.08004 A10 2.14143 0.00106 0.00000 0.01158 0.01105 2.15248 A11 2.10667 -0.00052 0.00000 -0.00542 -0.00518 2.10149 A12 2.03504 -0.00054 0.00000 -0.00620 -0.00593 2.02911 A13 2.14083 0.00106 0.00000 0.01115 0.01056 2.15139 A14 2.03526 -0.00054 0.00000 -0.00603 -0.00573 2.02953 A15 2.10708 -0.00052 0.00000 -0.00513 -0.00484 2.10224 A16 2.26368 0.00018 0.00000 0.00402 0.00279 2.26648 A17 1.93666 -0.00002 0.00000 -0.00256 -0.00199 1.93467 A18 2.08258 -0.00017 0.00000 -0.00162 -0.00100 2.08158 A19 2.93367 -0.00224 0.00000 -0.04583 -0.04510 2.88858 A20 1.95620 -0.00034 0.00000 -0.01127 -0.01312 1.94308 A21 1.39172 0.00256 0.00000 0.05612 0.05708 1.44880 A22 2.92258 -0.00213 0.00000 -0.04841 -0.04818 2.87441 A23 1.96593 -0.00034 0.00000 -0.00543 -0.00599 1.95994 A24 1.39342 0.00245 0.00000 0.05309 0.05325 1.44667 A25 1.45851 0.00487 0.00000 0.06387 0.06455 1.52306 A26 1.93101 -0.00059 0.00000 -0.00237 -0.00236 1.92864 A27 1.87439 -0.00064 0.00000 -0.00706 -0.00805 1.86633 A28 1.86288 -0.00065 0.00000 -0.00918 -0.01059 1.85230 A29 1.93446 -0.00037 0.00000 0.00415 0.00481 1.93927 A30 2.24327 -0.00050 0.00000 -0.01718 -0.01726 2.22601 D1 0.22539 0.00060 0.00000 0.09203 0.09156 0.31695 D2 -2.92013 0.00058 0.00000 0.08640 0.08660 -2.83353 D3 -2.91040 0.00051 0.00000 0.09113 0.09038 -2.82002 D4 0.22727 0.00048 0.00000 0.08551 0.08542 0.31269 D5 -0.17445 -0.00048 0.00000 -0.07206 -0.07178 -0.24623 D6 2.99222 -0.00042 0.00000 -0.06412 -0.06356 2.92866 D7 2.95928 -0.00039 0.00000 -0.07152 -0.07080 2.88848 D8 -0.15725 -0.00032 0.00000 -0.06358 -0.06257 -0.21982 D9 3.05143 -0.00025 0.00000 -0.06183 -0.06139 2.99004 D10 -0.21850 -0.00028 0.00000 -0.08766 -0.08585 -0.30435 D11 -0.08185 -0.00035 0.00000 -0.06248 -0.06249 -0.14434 D12 2.93141 -0.00039 0.00000 -0.08831 -0.08695 2.84446 D13 -0.17059 -0.00044 0.00000 -0.06652 -0.06608 -0.23667 D14 2.99804 -0.00036 0.00000 -0.05762 -0.05688 2.94116 D15 2.97631 -0.00038 0.00000 -0.05848 -0.05828 2.91803 D16 -0.13825 -0.00031 0.00000 -0.04958 -0.04908 -0.18732 D17 -3.11249 -0.00018 0.00000 -0.00207 -0.00231 -3.11480 D18 -0.08171 -0.00042 0.00000 -0.02360 -0.02426 -0.10597 D19 0.02349 -0.00023 0.00000 -0.01055 -0.01048 0.01300 D20 3.05426 -0.00048 0.00000 -0.03208 -0.03243 3.02183 D21 0.02345 0.00011 0.00000 0.00529 0.00610 0.02955 D22 -3.10732 0.00017 0.00000 0.01046 0.01144 -3.09588 D23 3.13609 0.00003 0.00000 -0.00424 -0.00375 3.13233 D24 0.00531 0.00009 0.00000 0.00093 0.00159 0.00690 D25 0.09546 0.00055 0.00000 0.04816 0.04918 0.14464 D26 -3.05338 0.00053 0.00000 0.04676 0.04777 -3.00561 D27 -3.05654 0.00049 0.00000 0.04318 0.04404 -3.01249 D28 0.07781 0.00047 0.00000 0.04179 0.04263 0.12044 D29 0.02759 0.00017 0.00000 0.01144 0.01247 0.04006 D30 -3.14085 0.00011 0.00000 0.00294 0.00365 -3.13720 D31 -3.10647 0.00019 0.00000 0.01289 0.01394 -3.09253 D32 0.00828 0.00012 0.00000 0.00438 0.00512 0.01340 D33 0.15626 0.00055 0.00000 0.07374 0.07552 0.23178 D34 1.99752 0.00161 0.00000 0.08693 0.08787 2.08539 D35 -1.76122 -0.00048 0.00000 0.05068 0.05136 -1.70986 D36 -3.01218 0.00027 0.00000 0.06281 0.06397 -2.94821 D37 -1.17092 0.00133 0.00000 0.07599 0.07632 -1.09460 D38 1.35352 -0.00076 0.00000 0.03974 0.03982 1.39334 D39 -0.01001 0.00018 0.00000 -0.01168 -0.01088 -0.02089 D40 -1.92399 -0.00056 0.00000 -0.02714 -0.02656 -1.95055 D41 1.84351 0.00127 0.00000 0.00396 0.00492 1.84844 D42 3.10717 -0.00009 0.00000 -0.02148 -0.02169 3.08547 D43 1.19319 -0.00084 0.00000 -0.03694 -0.03738 1.15581 D44 -1.32249 0.00099 0.00000 -0.00584 -0.00589 -1.32838 Item Value Threshold Converged? Maximum Force 0.011300 0.000450 NO RMS Force 0.002049 0.000300 NO Maximum Displacement 0.307431 0.001800 NO RMS Displacement 0.069629 0.001200 NO Predicted change in Energy=-6.245769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914045 1.719502 0.072115 2 6 0 -0.914843 -0.424838 0.005622 3 6 0 0.454526 -0.802755 0.169259 4 6 0 1.569453 -0.061065 0.092114 5 6 0 1.560480 1.368197 -0.158385 6 6 0 0.439836 2.105047 -0.175924 7 6 0 -2.029509 2.193167 0.306429 8 6 0 -2.040742 -0.909731 -0.143397 9 1 0 0.541559 -1.887832 0.354151 10 1 0 2.553054 -0.526605 0.204503 11 1 0 2.534350 1.836121 -0.329418 12 1 0 0.509237 3.188224 -0.377705 13 1 0 -2.836663 2.818320 0.524992 14 1 0 -2.851662 -1.558914 -0.252571 15 16 0 -3.672773 0.663889 -0.065242 16 8 0 -4.404891 0.416152 1.133191 17 8 0 -4.196767 0.925105 -1.364837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.145371 0.000000 3 C 2.871273 1.429954 0.000000 4 C 3.055910 2.512278 1.341313 0.000000 5 C 2.509945 3.060898 2.458357 1.451076 0.000000 6 C 1.429393 2.875488 2.928256 2.457625 1.341305 7 C 1.234310 2.861278 3.894200 4.252061 3.712769 8 C 2.868581 1.234899 2.517053 3.716074 4.261218 9 H 3.900153 2.093545 1.104152 2.112417 3.450017 10 H 4.133196 3.475086 2.116914 1.093997 2.169600 11 H 3.473652 4.137767 3.396766 2.169800 1.093905 12 H 2.094091 3.902456 4.028657 3.450024 2.113223 13 H 2.260300 3.805419 4.906185 5.281298 4.680249 14 H 3.822014 2.259217 3.417688 4.680665 5.295644 15 S 2.956986 2.965894 4.386414 5.294455 5.281256 16 O 3.874352 3.762859 5.101845 6.083121 6.177395 17 O 3.670444 3.804146 5.193599 6.028642 5.898962 6 7 8 9 10 6 C 0.000000 7 C 2.517558 0.000000 8 C 3.904256 3.135354 0.000000 9 H 4.029195 4.823611 2.805800 0.000000 10 H 3.396470 5.329863 4.622855 2.433402 0.000000 11 H 2.117279 4.621752 5.339080 4.278587 2.422374 12 H 1.103995 2.811301 4.832239 5.128646 4.279732 13 H 3.425711 1.044071 3.870219 5.795640 6.351401 14 H 4.925895 3.881562 1.044485 3.462694 5.521371 15 S 4.359213 2.275334 2.268460 4.944468 6.344365 16 O 5.295048 3.079570 2.996138 5.512043 7.082673 17 O 4.929895 3.016308 3.083339 5.772284 7.080281 11 12 13 14 15 11 H 0.000000 12 H 2.435486 0.000000 13 H 5.526528 3.485218 0.000000 14 H 6.367205 5.817785 4.445785 0.000000 15 S 6.322364 4.894804 2.385168 2.377008 0.000000 16 O 7.232468 5.840877 2.932516 2.869449 1.426047 17 O 6.870951 5.314378 3.000932 3.035917 1.425395 16 17 16 O 0.000000 17 O 2.557829 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 -0.692840 1.056883 -0.165268 2 6 0 -0.697203 -1.076859 0.057763 3 6 0 -2.068718 -1.461396 -0.068118 4 6 0 -3.181098 -0.712534 -0.037496 5 6 0 -3.166536 0.731176 0.107803 6 6 0 -2.043858 1.463795 0.063508 7 6 0 0.422129 1.508635 -0.441464 8 6 0 0.428472 -1.553121 0.233849 9 1 0 -2.159954 -2.556801 -0.172590 10 1 0 -4.166714 -1.181932 -0.108594 11 1 0 -4.137897 1.213420 0.251070 12 1 0 -2.108934 2.559034 0.186070 13 1 0 1.229311 2.113596 -0.710841 14 1 0 1.238455 -2.195150 0.384434 15 16 0 2.064027 0.005419 0.029340 16 8 0 2.786733 -0.331531 -1.152933 17 8 0 2.598168 0.359237 1.302627 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2017283 0.6112291 0.5315986 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 309.2951922915 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.012149 0.001676 0.000239 Ang= 1.41 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) = 0.147477505256 A.U. after 17 cycles NFock= 16 Conv=0.75D-08 -V/T= 1.0045 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=3.49D-01 Max=4.89D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=6.57D-02 Max=7.23D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=1.94D-02 Max=1.62D-01 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=5.66D-03 Max=6.40D-02 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=1.49D-03 Max=1.52D-02 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=5.47D-04 Max=6.98D-03 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=9.92D-05 Max=6.41D-04 NDo= 54 LinEq1: Iter= 7 NonCon= 54 RMS=3.00D-05 Max=3.04D-04 NDo= 54 LinEq1: Iter= 8 NonCon= 53 RMS=8.69D-06 Max=7.15D-05 NDo= 54 LinEq1: Iter= 9 NonCon= 38 RMS=1.63D-06 Max=1.03D-05 NDo= 54 LinEq1: Iter= 10 NonCon= 15 RMS=3.80D-07 Max=3.74D-06 NDo= 54 LinEq1: Iter= 11 NonCon= 3 RMS=8.33D-08 Max=6.54D-07 NDo= 54 LinEq1: Iter= 12 NonCon= 3 RMS=2.00D-08 Max=1.83D-07 NDo= 54 LinEq1: Iter= 13 NonCon= 0 RMS=4.06D-09 Max=3.34D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 109.23 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. Calling FoFJK, ICntrl= 100127 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 0.004148008 0.012970076 0.000822638 2 6 0.003520023 -0.013005876 -0.000549007 3 6 0.001055344 0.001250998 0.000645427 4 6 -0.000366944 -0.000041654 -0.000477728 5 6 -0.000240606 0.000022255 0.000601836 6 6 0.000981841 -0.001257500 -0.000850291 7 6 -0.012364258 -0.006699541 -0.002608657 8 6 -0.011545514 0.007395118 0.000231992 9 1 0.000091763 -0.000035275 0.000494593 10 1 -0.000001775 0.000101227 0.000506085 11 1 -0.000031929 -0.000104385 -0.000499366 12 1 0.000034779 0.000006152 -0.000651391 13 1 0.001326316 0.001837271 0.002934002 14 1 0.001081536 -0.002345265 -0.001312675 15 16 0.014683772 -0.000318451 0.000963703 16 8 -0.001339429 0.000526535 -0.000023362 17 8 -0.001032926 -0.000301685 -0.000227800 ------------------------------------------------------------------- Cartesian Forces: Max 0.014683772 RMS 0.004452301 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009757957 RMS 0.001833611 Search for a saddle point. Step number 12 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08984 -0.00213 -0.00100 0.00207 0.00236 Eigenvalues --- 0.00465 0.00696 0.00827 0.01103 0.01282 Eigenvalues --- 0.01518 0.01603 0.02086 0.02090 0.02195 Eigenvalues --- 0.02701 0.02910 0.03039 0.05320 0.05955 Eigenvalues --- 0.06378 0.08191 0.09639 0.09980 0.10874 Eigenvalues --- 0.11286 0.11593 0.11817 0.12453 0.13624 Eigenvalues --- 0.25794 0.26066 0.26923 0.27247 0.27313 Eigenvalues --- 0.27713 0.42288 0.43696 0.45995 0.49913 Eigenvalues --- 0.52774 0.69258 0.72314 1.03472 1.06761 Eigenvectors required to have negative eigenvalues: R1 R16 R14 A24 A21 1 -0.62006 -0.44903 -0.43627 0.20334 0.19588 A22 A19 A6 A3 A4 1 -0.15157 -0.14785 -0.12027 -0.11543 0.09082 RFO step: Lambda0=1.562480169D-05 Lambda=-1.29670899D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.07827753 RMS(Int)= 0.00295312 Iteration 2 RMS(Cart)= 0.00363684 RMS(Int)= 0.00098606 Iteration 3 RMS(Cart)= 0.00000906 RMS(Int)= 0.00098603 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05416 0.00976 0.00000 0.16915 0.16695 4.22111 R2 2.70116 0.00053 0.00000 -0.00947 -0.00945 2.69171 R3 2.33251 0.00391 0.00000 -0.00124 -0.00181 2.33069 R4 2.70222 0.00051 0.00000 -0.00845 -0.00832 2.69390 R5 2.33362 0.00339 0.00000 -0.00105 -0.00115 2.33248 R6 2.53471 -0.00014 0.00000 0.00004 0.00048 2.53519 R7 2.08654 0.00012 0.00000 0.00151 0.00151 2.08806 R8 2.74214 0.00021 0.00000 0.00177 0.00222 2.74436 R9 2.06735 0.00001 0.00000 0.00128 0.00128 2.06863 R10 2.53470 -0.00007 0.00000 0.00018 0.00050 2.53520 R11 2.06718 0.00001 0.00000 0.00114 0.00114 2.06832 R12 2.08625 0.00013 0.00000 0.00137 0.00137 2.08761 R13 1.97301 0.00069 0.00000 0.00682 0.00682 1.97983 R14 4.29976 -0.00672 0.00000 -0.11574 -0.11516 4.18459 R15 1.97379 0.00076 0.00000 0.00737 0.00737 1.98117 R16 4.28677 -0.00668 0.00000 -0.11831 -0.11715 4.16962 R17 2.69484 0.00058 0.00000 0.00585 0.00585 2.70069 R18 2.69361 0.00053 0.00000 0.00548 0.00548 2.69909 A1 1.83855 -0.00121 0.00000 -0.02851 -0.02974 1.80881 A2 1.97046 -0.00217 0.00000 -0.04318 -0.04461 1.92586 A3 2.47415 0.00338 0.00000 0.07172 0.07436 2.54852 A4 1.83408 -0.00118 0.00000 -0.03091 -0.03212 1.80196 A5 1.97855 -0.00204 0.00000 -0.03579 -0.03712 1.94143 A6 2.47049 0.00322 0.00000 0.06661 0.06913 2.53962 A7 2.26957 0.00012 0.00000 0.00104 -0.00030 2.26928 A8 1.93303 0.00006 0.00000 -0.00066 -0.00005 1.93298 A9 2.08004 -0.00018 0.00000 -0.00063 0.00006 2.08010 A10 2.15248 0.00094 0.00000 0.01050 0.00956 2.16205 A11 2.10149 -0.00045 0.00000 -0.00453 -0.00409 2.09740 A12 2.02911 -0.00048 0.00000 -0.00604 -0.00556 2.02355 A13 2.15139 0.00093 0.00000 0.00985 0.00885 2.16023 A14 2.02953 -0.00048 0.00000 -0.00581 -0.00529 2.02423 A15 2.10224 -0.00044 0.00000 -0.00405 -0.00356 2.09868 A16 2.26648 0.00010 0.00000 -0.00098 -0.00248 2.26400 A17 1.93467 0.00006 0.00000 0.00029 0.00098 1.93565 A18 2.08158 -0.00016 0.00000 0.00049 0.00127 2.08285 A19 2.88858 -0.00240 0.00000 -0.05297 -0.05211 2.83647 A20 1.94308 -0.00018 0.00000 -0.00961 -0.01187 1.93121 A21 1.44880 0.00256 0.00000 0.06163 0.06297 1.51177 A22 2.87441 -0.00236 0.00000 -0.05615 -0.05581 2.81860 A23 1.95994 -0.00007 0.00000 -0.00246 -0.00337 1.95657 A24 1.44667 0.00241 0.00000 0.05762 0.05801 1.50468 A25 1.52306 0.00423 0.00000 0.05957 0.05997 1.58303 A26 1.92864 -0.00052 0.00000 -0.00241 -0.00209 1.92656 A27 1.86633 -0.00051 0.00000 -0.00613 -0.00734 1.85899 A28 1.85230 -0.00050 0.00000 -0.00481 -0.00642 1.84587 A29 1.93927 -0.00032 0.00000 0.00127 0.00225 1.94152 A30 2.22601 -0.00063 0.00000 -0.01908 -0.01916 2.20685 D1 0.31695 0.00069 0.00000 0.11043 0.10967 0.42662 D2 -2.83353 0.00069 0.00000 0.10386 0.10397 -2.72956 D3 -2.82002 0.00057 0.00000 0.10518 0.10456 -2.71546 D4 0.31269 0.00056 0.00000 0.09862 0.09886 0.41155 D5 -0.24623 -0.00056 0.00000 -0.08489 -0.08411 -0.33034 D6 2.92866 -0.00052 0.00000 -0.07761 -0.07681 2.85185 D7 2.88848 -0.00041 0.00000 -0.07783 -0.07641 2.81207 D8 -0.21982 -0.00037 0.00000 -0.07056 -0.06911 -0.28893 D9 2.99004 -0.00040 0.00000 -0.07623 -0.07545 2.91458 D10 -0.30435 -0.00032 0.00000 -0.08744 -0.08583 -0.39018 D11 -0.14434 -0.00056 0.00000 -0.08369 -0.08351 -0.22785 D12 2.84446 -0.00048 0.00000 -0.09489 -0.09388 2.75057 D13 -0.23667 -0.00048 0.00000 -0.07831 -0.07737 -0.31404 D14 2.94116 -0.00042 0.00000 -0.06978 -0.06879 2.87237 D15 2.91803 -0.00041 0.00000 -0.06731 -0.06647 2.85156 D16 -0.18732 -0.00035 0.00000 -0.05879 -0.05789 -0.24522 D17 -3.11480 -0.00030 0.00000 -0.02326 -0.02330 -3.13810 D18 -0.10597 -0.00057 0.00000 -0.04044 -0.04116 -0.14713 D19 0.01300 -0.00036 0.00000 -0.03473 -0.03458 -0.02158 D20 3.02183 -0.00064 0.00000 -0.05190 -0.05244 2.96939 D21 0.02955 0.00010 0.00000 0.00458 0.00550 0.03506 D22 -3.09588 0.00017 0.00000 0.01014 0.01107 -3.08481 D23 3.13233 0.00004 0.00000 -0.00456 -0.00369 3.12865 D24 0.00690 0.00011 0.00000 0.00101 0.00188 0.00878 D25 0.14464 0.00069 0.00000 0.06401 0.06485 0.20949 D26 -3.00561 0.00070 0.00000 0.06308 0.06408 -2.94153 D27 -3.01249 0.00062 0.00000 0.05866 0.05951 -2.95299 D28 0.12044 0.00063 0.00000 0.05773 0.05874 0.17918 D29 0.04006 0.00021 0.00000 0.01189 0.01305 0.05311 D30 -3.13720 0.00017 0.00000 0.00409 0.00521 -3.13199 D31 -3.09253 0.00020 0.00000 0.01286 0.01385 -3.07868 D32 0.01340 0.00016 0.00000 0.00506 0.00601 0.01941 D33 0.23178 0.00069 0.00000 0.07472 0.07669 0.30847 D34 2.08539 0.00171 0.00000 0.09181 0.09263 2.17802 D35 -1.70986 -0.00024 0.00000 0.05544 0.05608 -1.65377 D36 -2.94821 0.00037 0.00000 0.06434 0.06618 -2.88203 D37 -1.09460 0.00139 0.00000 0.08143 0.08212 -1.01248 D38 1.39334 -0.00056 0.00000 0.04507 0.04557 1.43891 D39 -0.02089 0.00023 0.00000 0.00251 0.00395 -0.01695 D40 -1.95055 -0.00042 0.00000 -0.01202 -0.01124 -1.96179 D41 1.84844 0.00130 0.00000 0.01920 0.02031 1.86875 D42 3.08547 -0.00013 0.00000 -0.00899 -0.00857 3.07690 D43 1.15581 -0.00079 0.00000 -0.02353 -0.02376 1.13205 D44 -1.32838 0.00094 0.00000 0.00769 0.00779 -1.32060 Item Value Threshold Converged? Maximum Force 0.009758 0.000450 NO RMS Force 0.001834 0.000300 NO Maximum Displacement 0.344991 0.001800 NO RMS Displacement 0.079094 0.001200 NO Predicted change in Energy=-5.732029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923199 1.760729 0.097012 2 6 0 -0.924584 -0.470763 -0.002634 3 6 0 0.441811 -0.808634 0.223207 4 6 0 1.544833 -0.050852 0.128849 5 6 0 1.530111 1.361744 -0.207893 6 6 0 0.417426 2.110815 -0.233227 7 6 0 -2.042885 2.176915 0.404002 8 6 0 -2.060695 -0.908519 -0.205372 9 1 0 0.544053 -1.880152 0.472841 10 1 0 2.532552 -0.494497 0.289776 11 1 0 2.501473 1.809375 -0.440344 12 1 0 0.489628 3.178164 -0.508820 13 1 0 -2.829006 2.799414 0.707553 14 1 0 -2.857169 -1.571955 -0.362209 15 16 0 -3.594533 0.672536 -0.078456 16 8 0 -4.370692 0.368117 1.082300 17 8 0 -4.098523 1.009548 -1.371687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.233717 0.000000 3 C 2.912182 1.425552 0.000000 4 C 3.061703 2.508314 1.341564 0.000000 5 C 2.504173 3.070136 2.465924 1.452253 0.000000 6 C 1.424392 2.918683 2.955014 2.464741 1.341572 7 C 1.233349 2.902783 3.888432 4.232066 3.715538 8 C 2.917228 1.234293 2.540904 3.721173 4.248292 9 H 3.943360 2.090299 1.104953 2.113346 3.456240 10 H 4.131031 3.469562 2.115257 1.094672 2.167531 11 H 3.466914 4.138657 3.396539 2.167852 1.094510 12 H 2.090989 3.945997 4.053728 3.456389 2.114839 13 H 2.254712 3.850356 4.893960 5.252560 4.680474 14 H 3.880452 2.253176 3.436371 4.683217 5.280021 15 S 2.889807 2.905428 4.310098 5.194166 5.172402 16 O 3.846475 3.708970 5.028218 6.006500 6.121386 17 O 3.578272 3.760254 5.144327 5.934941 5.758469 6 7 8 9 10 6 C 0.000000 7 C 2.542354 0.000000 8 C 3.906179 3.145084 0.000000 9 H 4.054920 4.812149 2.861600 0.000000 10 H 3.396312 5.299445 4.638373 2.430572 0.000000 11 H 2.115895 4.636722 5.315593 4.275279 2.416995 12 H 1.104717 2.872171 4.826718 5.152978 4.277819 13 H 3.449429 1.047680 3.895189 5.773296 6.306401 14 H 4.929747 3.912053 1.048388 3.515765 5.534898 15 S 4.264789 2.214392 2.206468 4.893673 6.248099 16 O 5.262479 3.024983 2.936663 5.438830 7.001927 17 O 4.785674 2.956596 3.031834 5.771148 6.999554 11 12 13 14 15 11 H 0.000000 12 H 2.434295 0.000000 13 H 5.541827 3.554764 0.000000 14 H 6.336761 5.812588 4.500449 0.000000 15 S 6.211655 4.810796 2.393209 2.379487 0.000000 16 O 7.184867 5.835301 2.903176 2.853285 1.429142 17 O 6.713200 5.147675 3.023000 3.037130 1.428296 16 17 16 O 0.000000 17 O 2.550992 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 -0.665074 1.090963 -0.212951 2 6 0 -0.674250 -1.123212 0.081727 3 6 0 -2.044283 -1.471527 -0.102349 4 6 0 -3.142540 -0.701933 -0.065600 5 6 0 -3.117633 0.734606 0.146002 6 6 0 -2.000946 1.476474 0.096434 7 6 0 0.454001 1.472099 -0.564459 8 6 0 0.461334 -1.548204 0.312622 9 1 0 -2.154194 -2.560165 -0.256328 10 1 0 -4.133889 -1.152155 -0.178881 11 1 0 -4.084617 1.206560 0.346383 12 1 0 -2.065263 2.564256 0.278080 13 1 0 1.240614 2.061013 -0.927852 14 1 0 1.255741 -2.200029 0.520366 15 16 0 2.002084 0.006642 0.035047 16 8 0 2.766484 -0.402762 -1.100967 17 8 0 2.519092 0.452594 1.289582 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1651114 0.6314101 0.5454249 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 310.2084516668 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.013363 0.001584 0.000252 Ang= 1.54 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) = 0.141827293849 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 1.0044 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=3.55D-01 Max=5.16D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=6.71D-02 Max=5.67D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=1.93D-02 Max=1.62D-01 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=5.84D-03 Max=5.87D-02 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=1.52D-03 Max=1.45D-02 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=5.49D-04 Max=6.93D-03 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=1.08D-04 Max=1.07D-03 NDo= 54 LinEq1: Iter= 7 NonCon= 54 RMS=3.57D-05 Max=3.67D-04 NDo= 54 LinEq1: Iter= 8 NonCon= 54 RMS=9.66D-06 Max=6.99D-05 NDo= 54 LinEq1: Iter= 9 NonCon= 43 RMS=2.22D-06 Max=1.99D-05 NDo= 54 LinEq1: Iter= 10 NonCon= 20 RMS=5.86D-07 Max=5.12D-06 NDo= 54 LinEq1: Iter= 11 NonCon= 3 RMS=1.55D-07 Max=1.22D-06 NDo= 54 LinEq1: Iter= 12 NonCon= 3 RMS=3.35D-08 Max=2.90D-07 NDo= 54 LinEq1: Iter= 13 NonCon= 0 RMS=4.62D-09 Max=3.81D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.80 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. Calling FoFJK, ICntrl= 100127 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 0.004269551 0.010721869 0.001186995 2 6 0.003195611 -0.010808008 -0.000853250 3 6 0.001010644 0.001048853 0.000627795 4 6 -0.000457353 -0.000219516 -0.000411290 5 6 -0.000250606 0.000165859 0.000577561 6 6 0.000843430 -0.000993030 -0.000914655 7 6 -0.010560996 -0.005291471 -0.003110928 8 6 -0.009418856 0.006354319 0.000732883 9 1 0.000087121 0.000076399 0.000492861 10 1 -0.000049339 0.000185229 0.000646683 11 1 -0.000094456 -0.000191303 -0.000631515 12 1 0.000020933 -0.000129046 -0.000694201 13 1 0.001413120 0.001164342 0.003306422 14 1 0.001130659 -0.001981544 -0.001642448 15 16 0.010993151 -0.000318388 0.001036049 16 8 -0.001255029 0.000611951 -0.000049233 17 8 -0.000877586 -0.000396516 -0.000299729 ------------------------------------------------------------------- Cartesian Forces: Max 0.010993151 RMS 0.003693998 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007688744 RMS 0.001497742 Search for a saddle point. Step number 13 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08626 -0.00149 -0.00060 0.00265 0.00295 Eigenvalues --- 0.00477 0.00660 0.00997 0.01238 0.01345 Eigenvalues --- 0.01485 0.01873 0.02089 0.02197 0.02315 Eigenvalues --- 0.02694 0.02914 0.03419 0.05492 0.06014 Eigenvalues --- 0.06747 0.08120 0.09719 0.10097 0.10912 Eigenvalues --- 0.11321 0.11502 0.11743 0.12100 0.13504 Eigenvalues --- 0.25774 0.26020 0.26831 0.27145 0.27218 Eigenvalues --- 0.27675 0.42046 0.44133 0.46416 0.49363 Eigenvalues --- 0.52350 0.69211 0.72072 1.03464 1.07292 Eigenvectors required to have negative eigenvalues: R1 R16 R14 A24 A21 1 -0.60459 -0.46111 -0.44188 0.20175 0.19030 A22 A19 A6 A3 A4 1 -0.16601 -0.16119 -0.10819 -0.09966 0.09149 RFO step: Lambda0=1.046197059D-05 Lambda=-9.18901060D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.10357854 RMS(Int)= 0.00469443 Iteration 2 RMS(Cart)= 0.00611568 RMS(Int)= 0.00159161 Iteration 3 RMS(Cart)= 0.00001812 RMS(Int)= 0.00159153 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00159153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22111 0.00769 0.00000 0.14861 0.14516 4.36627 R2 2.69171 0.00054 0.00000 -0.00737 -0.00698 2.68473 R3 2.33069 0.00385 0.00000 0.00091 0.00081 2.33151 R4 2.69390 0.00052 0.00000 -0.00641 -0.00610 2.68780 R5 2.33248 0.00304 0.00000 0.00099 0.00025 2.33272 R6 2.53519 -0.00034 0.00000 -0.00014 0.00042 2.53561 R7 2.08806 0.00005 0.00000 0.00018 0.00018 2.08824 R8 2.74436 0.00015 0.00000 0.00428 0.00474 2.74910 R9 2.06863 -0.00002 0.00000 0.00045 0.00045 2.06908 R10 2.53520 -0.00020 0.00000 0.00012 0.00073 2.53594 R11 2.06832 -0.00003 0.00000 0.00034 0.00034 2.06866 R12 2.08761 0.00005 0.00000 0.00004 0.00004 2.08766 R13 1.97983 0.00059 0.00000 0.00724 0.00724 1.98707 R14 4.18459 -0.00488 0.00000 -0.10997 -0.10853 4.07606 R15 1.98117 0.00064 0.00000 0.00783 0.00783 1.98900 R16 4.16962 -0.00485 0.00000 -0.11326 -0.11203 4.05759 R17 2.70069 0.00051 0.00000 0.00583 0.00583 2.70651 R18 2.69909 0.00049 0.00000 0.00618 0.00618 2.70527 A1 1.80881 -0.00100 0.00000 -0.03384 -0.03669 1.77212 A2 1.92586 -0.00202 0.00000 -0.04919 -0.05050 1.87535 A3 2.54852 0.00302 0.00000 0.08302 0.08705 2.63556 A4 1.80196 -0.00100 0.00000 -0.03597 -0.03844 1.76352 A5 1.94143 -0.00177 0.00000 -0.04103 -0.04316 1.89827 A6 2.53962 0.00277 0.00000 0.07681 0.08138 2.62100 A7 2.26928 0.00008 0.00000 -0.00691 -0.00917 2.26010 A8 1.93298 0.00010 0.00000 0.00359 0.00464 1.93762 A9 2.08010 -0.00018 0.00000 0.00306 0.00427 2.08437 A10 2.16205 0.00075 0.00000 0.00560 0.00345 2.16550 A11 2.09740 -0.00035 0.00000 -0.00117 -0.00012 2.09728 A12 2.02355 -0.00039 0.00000 -0.00448 -0.00338 2.02018 A13 2.16023 0.00074 0.00000 0.00511 0.00302 2.16326 A14 2.02423 -0.00040 0.00000 -0.00431 -0.00325 2.02098 A15 2.09868 -0.00034 0.00000 -0.00083 0.00021 2.09889 A16 2.26400 0.00002 0.00000 -0.00872 -0.01080 2.25320 A17 1.93565 0.00013 0.00000 0.00463 0.00560 1.94125 A18 2.08285 -0.00015 0.00000 0.00388 0.00500 2.08785 A19 2.83647 -0.00225 0.00000 -0.06274 -0.06157 2.77490 A20 1.93121 0.00008 0.00000 -0.00460 -0.00760 1.92361 A21 1.51177 0.00215 0.00000 0.06687 0.06870 1.58047 A22 2.81860 -0.00225 0.00000 -0.06411 -0.06284 2.75576 A23 1.95657 0.00021 0.00000 -0.00147 -0.00466 1.95191 A24 1.50468 0.00201 0.00000 0.06455 0.06635 1.57103 A25 1.58303 0.00315 0.00000 0.05338 0.05343 1.63646 A26 1.92656 -0.00041 0.00000 0.00044 0.00172 1.92828 A27 1.85899 -0.00033 0.00000 -0.00650 -0.00843 1.85056 A28 1.84587 -0.00030 0.00000 0.00161 -0.00028 1.84559 A29 1.94152 -0.00027 0.00000 -0.00415 -0.00278 1.93874 A30 2.20685 -0.00063 0.00000 -0.02074 -0.02080 2.18605 D1 0.42662 0.00071 0.00000 0.15329 0.15167 0.57829 D2 -2.72956 0.00072 0.00000 0.14639 0.14587 -2.58369 D3 -2.71546 0.00058 0.00000 0.13951 0.13968 -2.57578 D4 0.41155 0.00059 0.00000 0.13260 0.13387 0.54542 D5 -0.33034 -0.00057 0.00000 -0.10955 -0.10734 -0.43768 D6 2.85185 -0.00058 0.00000 -0.10335 -0.10184 2.75001 D7 2.81207 -0.00035 0.00000 -0.08630 -0.08358 2.72848 D8 -0.28893 -0.00036 0.00000 -0.08010 -0.07808 -0.36702 D9 2.91458 -0.00053 0.00000 -0.07731 -0.07635 2.83824 D10 -0.39018 -0.00037 0.00000 -0.07147 -0.07150 -0.46168 D11 -0.22785 -0.00076 0.00000 -0.10140 -0.10074 -0.32859 D12 2.75057 -0.00060 0.00000 -0.09556 -0.09589 2.65468 D13 -0.31404 -0.00046 0.00000 -0.11047 -0.10822 -0.42227 D14 2.87237 -0.00044 0.00000 -0.10335 -0.10180 2.77057 D15 2.85156 -0.00037 0.00000 -0.09604 -0.09341 2.75815 D16 -0.24522 -0.00035 0.00000 -0.08891 -0.08699 -0.33220 D17 -3.13810 -0.00043 0.00000 -0.09257 -0.09174 3.05335 D18 -0.14713 -0.00068 0.00000 -0.10158 -0.10155 -0.24867 D19 -0.02158 -0.00052 0.00000 -0.10746 -0.10691 -0.12848 D20 2.96939 -0.00077 0.00000 -0.11647 -0.11671 2.85268 D21 0.03506 0.00006 0.00000 0.00776 0.00892 0.04397 D22 -3.08481 0.00012 0.00000 0.01071 0.01129 -3.07352 D23 3.12865 0.00004 0.00000 0.00011 0.00200 3.13064 D24 0.00878 0.00011 0.00000 0.00306 0.00437 0.01315 D25 0.20949 0.00079 0.00000 0.09610 0.09622 0.30571 D26 -2.94153 0.00083 0.00000 0.09327 0.09398 -2.84755 D27 -2.95299 0.00073 0.00000 0.09330 0.09397 -2.85901 D28 0.17918 0.00077 0.00000 0.09046 0.09173 0.27091 D29 0.05311 0.00020 0.00000 0.00631 0.00750 0.06061 D30 -3.13199 0.00022 0.00000 -0.00036 0.00157 -3.13042 D31 -3.07868 0.00016 0.00000 0.00927 0.00985 -3.06883 D32 0.01941 0.00018 0.00000 0.00261 0.00393 0.02334 D33 0.30847 0.00075 0.00000 0.04266 0.04478 0.35324 D34 2.17802 0.00161 0.00000 0.06540 0.06631 2.24433 D35 -1.65377 0.00005 0.00000 0.03052 0.03130 -1.62248 D36 -2.88203 0.00045 0.00000 0.03484 0.03712 -2.84491 D37 -1.01248 0.00132 0.00000 0.05758 0.05866 -0.95382 D38 1.43891 -0.00025 0.00000 0.02270 0.02364 1.46255 D39 -0.01695 0.00030 0.00000 0.06636 0.06924 0.05230 D40 -1.96179 -0.00020 0.00000 0.04926 0.05038 -1.91141 D41 1.86875 0.00121 0.00000 0.08078 0.08211 1.95085 D42 3.07690 -0.00009 0.00000 0.05458 0.05684 3.13374 D43 1.13205 -0.00059 0.00000 0.03748 0.03798 1.17003 D44 -1.32060 0.00082 0.00000 0.06900 0.06970 -1.25089 Item Value Threshold Converged? Maximum Force 0.007689 0.000450 NO RMS Force 0.001498 0.000300 NO Maximum Displacement 0.422629 0.001800 NO RMS Displacement 0.105299 0.001200 NO Predicted change in Energy=-5.072571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926337 1.798118 0.115609 2 6 0 -0.930404 -0.507727 -0.031410 3 6 0 0.420728 -0.804193 0.299581 4 6 0 1.514323 -0.034174 0.192253 5 6 0 1.497308 1.346339 -0.266251 6 6 0 0.393086 2.107638 -0.310664 7 6 0 -2.045503 2.146251 0.500946 8 6 0 -2.068494 -0.884850 -0.325231 9 1 0 0.523734 -1.848065 0.647218 10 1 0 2.500699 -0.442394 0.435654 11 1 0 2.463584 1.757520 -0.575419 12 1 0 0.460161 3.145867 -0.682193 13 1 0 -2.797993 2.760815 0.903126 14 1 0 -2.836666 -1.555530 -0.585855 15 16 0 -3.519258 0.676600 -0.065309 16 8 0 -4.305066 0.292141 1.068696 17 8 0 -4.043302 1.107630 -1.325855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.310531 0.000000 3 C 2.936061 1.422324 0.000000 4 C 3.052866 2.500194 1.341789 0.000000 5 C 2.494791 3.063740 2.470623 1.454761 0.000000 6 C 1.420700 2.944443 2.975217 2.469303 1.341959 7 C 1.233780 2.927533 3.850709 4.185918 3.712137 8 C 2.949098 1.234423 2.567708 3.718604 4.206736 9 H 3.959794 2.090828 1.105048 2.116238 3.462151 10 H 4.106933 3.463364 2.115584 1.094909 2.167724 11 H 3.459875 4.116606 3.391350 2.168083 1.094688 12 H 2.091720 3.963072 4.070430 3.462452 2.118250 13 H 2.247234 3.878739 4.840838 5.187810 4.670953 14 H 3.922801 2.244801 3.458196 4.674514 5.225545 15 S 2.830861 2.847094 4.224853 5.090038 5.065064 16 O 3.819968 3.638456 4.911885 5.894058 6.046567 17 O 3.502864 3.738328 5.121003 5.873292 5.646070 6 7 8 9 10 6 C 0.000000 7 C 2.570393 0.000000 8 C 3.874864 3.141762 0.000000 9 H 4.072124 4.751519 2.931397 0.000000 10 H 3.391413 5.231950 4.653197 2.434967 0.000000 11 H 2.116515 4.652047 5.252089 4.272950 2.421418 12 H 1.104741 2.945743 4.771603 5.168242 4.276563 13 H 3.476048 1.051513 3.915597 5.686927 6.209285 14 H 4.891404 3.938306 1.052533 3.591425 5.547073 15 S 4.173070 2.156959 2.147184 4.819483 6.143533 16 O 5.222193 2.977531 2.886277 5.298626 6.874498 17 O 4.659632 2.899506 2.978437 5.786792 6.951938 11 12 13 14 15 11 H 0.000000 12 H 2.439797 0.000000 13 H 5.556697 3.643771 0.000000 14 H 6.250524 5.742951 4.566114 0.000000 15 S 6.101066 4.723728 2.408743 2.391507 0.000000 16 O 7.117940 5.823810 2.897074 2.882295 1.432226 17 O 6.582178 4.984967 3.041738 3.015956 1.431567 16 17 16 O 0.000000 17 O 2.543112 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 -0.644751 1.120228 -0.255434 2 6 0 -0.654264 -1.156377 0.138948 3 6 0 -2.009491 -1.477232 -0.149876 4 6 0 -3.097427 -0.692464 -0.119339 5 6 0 -3.068523 0.729219 0.187762 6 6 0 -1.959226 1.483093 0.143155 7 6 0 0.473918 1.416992 -0.682896 8 6 0 0.483411 -1.507683 0.464648 9 1 0 -2.121489 -2.551703 -0.382469 10 1 0 -4.088017 -1.117561 -0.311298 11 1 0 -4.030027 1.178068 0.456811 12 1 0 -2.017172 2.555721 0.401157 13 1 0 1.227498 1.979400 -1.153527 14 1 0 1.249098 -2.151806 0.791226 15 16 0 1.942205 0.006487 0.029203 16 8 0 2.717744 -0.503292 -1.061638 17 8 0 2.477624 0.566972 1.232767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1408286 0.6522468 0.5612884 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 311.3141276300 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 0.018045 0.000029 0.000202 Ang= 2.07 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) = 0.136851509480 A.U. after 18 cycles NFock= 17 Conv=0.55D-08 -V/T= 1.0042 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=3.62D-01 Max=5.49D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=6.82D-02 Max=5.14D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=1.80D-02 Max=1.80D-01 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=5.75D-03 Max=5.71D-02 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=1.52D-03 Max=1.49D-02 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=5.59D-04 Max=6.55D-03 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=1.23D-04 Max=1.01D-03 NDo= 54 LinEq1: Iter= 7 NonCon= 54 RMS=3.72D-05 Max=3.74D-04 NDo= 54 LinEq1: Iter= 8 NonCon= 54 RMS=1.09D-05 Max=9.00D-05 NDo= 54 LinEq1: Iter= 9 NonCon= 45 RMS=3.37D-06 Max=4.08D-05 NDo= 54 LinEq1: Iter= 10 NonCon= 22 RMS=7.85D-07 Max=6.32D-06 NDo= 54 LinEq1: Iter= 11 NonCon= 3 RMS=1.97D-07 Max=1.99D-06 NDo= 54 LinEq1: Iter= 12 NonCon= 3 RMS=3.79D-08 Max=2.48D-07 NDo= 54 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=7.22D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.72 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. Calling FoFJK, ICntrl= 100127 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 0.003474762 0.008091296 0.001741829 2 6 0.003383679 -0.007915560 -0.001211054 3 6 0.000802628 0.000690075 0.000594025 4 6 -0.000486472 -0.000552902 -0.000239145 5 6 -0.000361710 0.000552933 0.000367903 6 6 0.000687348 -0.000679395 -0.000867380 7 6 -0.007203926 -0.003475652 -0.003129091 8 6 -0.007096420 0.004170887 0.001565775 9 1 0.000051232 0.000233233 0.000446938 10 1 -0.000161351 0.000320720 0.000753212 11 1 -0.000207132 -0.000316751 -0.000724379 12 1 0.000000975 -0.000283302 -0.000593269 13 1 0.001285843 0.000303021 0.002993446 14 1 0.001047594 -0.001128118 -0.002088646 15 16 0.006324523 -0.000173732 0.000672584 16 8 -0.000893873 0.000629891 0.000055310 17 8 -0.000647701 -0.000466644 -0.000338057 ------------------------------------------------------------------- Cartesian Forces: Max 0.008091296 RMS 0.002680282 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005390539 RMS 0.001078920 Search for a saddle point. Step number 14 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08270 -0.00085 0.00041 0.00286 0.00347 Eigenvalues --- 0.00519 0.00635 0.00989 0.01254 0.01385 Eigenvalues --- 0.01570 0.02065 0.02194 0.02280 0.02551 Eigenvalues --- 0.02703 0.02920 0.03788 0.05717 0.06303 Eigenvalues --- 0.07215 0.08094 0.09727 0.10195 0.10875 Eigenvalues --- 0.11284 0.11362 0.11604 0.11755 0.13421 Eigenvalues --- 0.25777 0.25990 0.26728 0.27070 0.27145 Eigenvalues --- 0.27640 0.41573 0.44194 0.46547 0.48783 Eigenvalues --- 0.51899 0.68964 0.71795 1.02876 1.06975 Eigenvectors required to have negative eigenvalues: R1 R16 R14 A24 A21 1 -0.59052 -0.46523 -0.44528 0.19755 0.18480 A22 A19 A6 A4 A1 1 -0.17787 -0.17296 -0.09854 0.09388 0.08948 RFO step: Lambda0=3.214119443D-09 Lambda=-5.73834174D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.10054591 RMS(Int)= 0.00545411 Iteration 2 RMS(Cart)= 0.00681071 RMS(Int)= 0.00179948 Iteration 3 RMS(Cart)= 0.00004037 RMS(Int)= 0.00179914 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00179914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36627 0.00539 0.00000 0.14101 0.13802 4.50429 R2 2.68473 0.00041 0.00000 -0.00488 -0.00399 2.68075 R3 2.33151 0.00277 0.00000 0.00316 0.00394 2.33545 R4 2.68780 0.00038 0.00000 -0.00598 -0.00547 2.68233 R5 2.33272 0.00297 0.00000 0.00298 0.00164 2.33436 R6 2.53561 -0.00053 0.00000 -0.00057 -0.00037 2.53524 R7 2.08824 -0.00007 0.00000 -0.00075 -0.00075 2.08749 R8 2.74910 0.00025 0.00000 0.00627 0.00608 2.75518 R9 2.06908 -0.00010 0.00000 -0.00030 -0.00030 2.06877 R10 2.53594 -0.00049 0.00000 -0.00058 -0.00006 2.53588 R11 2.06866 -0.00010 0.00000 -0.00014 -0.00014 2.06852 R12 2.08766 -0.00007 0.00000 -0.00052 -0.00052 2.08713 R13 1.98707 0.00040 0.00000 0.00837 0.00837 1.99544 R14 4.07606 -0.00269 0.00000 -0.10923 -0.10729 3.96878 R15 1.98900 0.00047 0.00000 0.00789 0.00789 1.99689 R16 4.05759 -0.00268 0.00000 -0.10272 -0.10222 3.95537 R17 2.70651 0.00037 0.00000 0.00545 0.00545 2.71196 R18 2.70527 0.00039 0.00000 0.00646 0.00646 2.71173 A1 1.77212 -0.00079 0.00000 -0.03708 -0.03901 1.73311 A2 1.87535 -0.00156 0.00000 -0.04587 -0.04695 1.82841 A3 2.63556 0.00235 0.00000 0.08251 0.08529 2.72085 A4 1.76352 -0.00076 0.00000 -0.03408 -0.03551 1.72801 A5 1.89827 -0.00148 0.00000 -0.05201 -0.05456 1.84371 A6 2.62100 0.00224 0.00000 0.08575 0.08968 2.71068 A7 2.26010 0.00001 0.00000 -0.01163 -0.01276 2.24734 A8 1.93762 0.00014 0.00000 0.00714 0.00764 1.94527 A9 2.08437 -0.00015 0.00000 0.00468 0.00535 2.08972 A10 2.16550 0.00051 0.00000 0.00214 0.00009 2.16559 A11 2.09728 -0.00023 0.00000 0.00162 0.00264 2.09992 A12 2.02018 -0.00028 0.00000 -0.00368 -0.00264 2.01753 A13 2.16326 0.00051 0.00000 0.00299 0.00115 2.16441 A14 2.02098 -0.00028 0.00000 -0.00398 -0.00305 2.01793 A15 2.09889 -0.00022 0.00000 0.00095 0.00187 2.10075 A16 2.25320 -0.00002 0.00000 -0.00906 -0.00962 2.24358 A17 1.94125 0.00016 0.00000 0.00594 0.00618 1.94743 A18 2.08785 -0.00014 0.00000 0.00321 0.00358 2.09143 A19 2.77490 -0.00178 0.00000 -0.07676 -0.07569 2.69921 A20 1.92361 0.00041 0.00000 0.01601 0.01322 1.93683 A21 1.58047 0.00135 0.00000 0.06136 0.06303 1.64350 A22 2.75576 -0.00172 0.00000 -0.06846 -0.06626 2.68950 A23 1.95191 0.00034 0.00000 0.00285 -0.00260 1.94931 A24 1.57103 0.00136 0.00000 0.06609 0.06938 1.64041 A25 1.63646 0.00180 0.00000 0.04653 0.04529 1.68175 A26 1.92828 -0.00026 0.00000 -0.00335 -0.00109 1.92719 A27 1.85056 -0.00012 0.00000 0.00154 -0.00065 1.84991 A28 1.84559 -0.00009 0.00000 0.00900 0.00764 1.85323 A29 1.93874 -0.00020 0.00000 -0.01285 -0.01148 1.92726 A30 2.18605 -0.00048 0.00000 -0.02158 -0.02173 2.16432 D1 0.57829 0.00062 0.00000 0.12461 0.12204 0.70033 D2 -2.58369 0.00063 0.00000 0.11744 0.11631 -2.46738 D3 -2.57578 0.00055 0.00000 0.10723 0.10807 -2.46771 D4 0.54542 0.00056 0.00000 0.10006 0.10235 0.64777 D5 -0.43768 -0.00045 0.00000 -0.07687 -0.07390 -0.51158 D6 2.75001 -0.00054 0.00000 -0.07956 -0.07783 2.67218 D7 2.72848 -0.00020 0.00000 -0.03864 -0.03582 2.69266 D8 -0.36702 -0.00029 0.00000 -0.04134 -0.03975 -0.40676 D9 2.83824 -0.00060 0.00000 -0.02914 -0.02831 2.80993 D10 -0.46168 -0.00052 0.00000 -0.00211 -0.00498 -0.46666 D11 -0.32859 -0.00085 0.00000 -0.06823 -0.06702 -0.39561 D12 2.65468 -0.00076 0.00000 -0.04120 -0.04368 2.61099 D13 -0.42227 -0.00037 0.00000 -0.08845 -0.08583 -0.50809 D14 2.77057 -0.00045 0.00000 -0.09310 -0.09176 2.67881 D15 2.75815 -0.00021 0.00000 -0.06829 -0.06441 2.69373 D16 -0.33220 -0.00029 0.00000 -0.07294 -0.07035 -0.40256 D17 3.05335 -0.00054 0.00000 -0.15669 -0.15429 2.89906 D18 -0.24867 -0.00068 0.00000 -0.13467 -0.13353 -0.38221 D19 -0.12848 -0.00069 0.00000 -0.17714 -0.17583 -0.30431 D20 2.85268 -0.00083 0.00000 -0.15512 -0.15507 2.69761 D21 0.04397 0.00000 0.00000 0.00223 0.00321 0.04719 D22 -3.07352 0.00002 0.00000 -0.00188 -0.00196 -3.07549 D23 3.13064 0.00009 0.00000 0.00723 0.00957 3.14022 D24 0.01315 0.00011 0.00000 0.00311 0.00440 0.01754 D25 0.30571 0.00082 0.00000 0.09776 0.09699 0.40269 D26 -2.84755 0.00088 0.00000 0.09429 0.09430 -2.75325 D27 -2.85901 0.00081 0.00000 0.10177 0.10201 -2.75701 D28 0.27091 0.00087 0.00000 0.09831 0.09932 0.37023 D29 0.06061 0.00012 0.00000 -0.01089 -0.01025 0.05036 D30 -3.13042 0.00022 0.00000 -0.00797 -0.00602 -3.13644 D31 -3.06883 0.00006 0.00000 -0.00724 -0.00741 -3.07624 D32 0.02334 0.00016 0.00000 -0.00433 -0.00318 0.02016 D33 0.35324 0.00068 0.00000 -0.03737 -0.03569 0.31755 D34 2.24433 0.00128 0.00000 -0.00892 -0.00832 2.23601 D35 -1.62248 0.00030 0.00000 -0.03993 -0.03922 -1.66170 D36 -2.84491 0.00045 0.00000 -0.03913 -0.03693 -2.88184 D37 -0.95382 0.00105 0.00000 -0.01069 -0.00956 -0.96338 D38 1.46255 0.00007 0.00000 -0.04169 -0.04046 1.42210 D39 0.05230 0.00044 0.00000 0.13510 0.13853 0.19083 D40 -1.91141 0.00013 0.00000 0.12148 0.12225 -1.78916 D41 1.95085 0.00104 0.00000 0.15420 0.15481 2.10566 D42 3.13374 0.00013 0.00000 0.13315 0.13768 -3.01177 D43 1.17003 -0.00018 0.00000 0.11953 0.12140 1.29143 D44 -1.25089 0.00073 0.00000 0.15224 0.15396 -1.09694 Item Value Threshold Converged? Maximum Force 0.005391 0.000450 NO RMS Force 0.001079 0.000300 NO Maximum Displacement 0.516366 0.001800 NO RMS Displacement 0.102050 0.001200 NO Predicted change in Energy=-3.482862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926084 1.837627 0.113287 2 6 0 -0.931945 -0.538350 -0.076687 3 6 0 0.392764 -0.799573 0.361138 4 6 0 1.480170 -0.020471 0.259062 5 6 0 1.471594 1.324590 -0.303470 6 6 0 0.380646 2.103093 -0.370842 7 6 0 -2.051322 2.122335 0.537722 8 6 0 -2.067024 -0.838898 -0.460358 9 1 0 0.481762 -1.809786 0.799087 10 1 0 2.456221 -0.387536 0.592319 11 1 0 2.435831 1.690270 -0.670496 12 1 0 0.451768 3.111200 -0.816377 13 1 0 -2.767263 2.745644 1.000248 14 1 0 -2.792940 -1.495162 -0.859104 15 16 0 -3.455892 0.663410 -0.018604 16 8 0 -4.186190 0.207830 1.129718 17 8 0 -4.071496 1.145762 -1.221748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.383567 0.000000 3 C 2.958989 1.419430 0.000000 4 C 3.043655 2.489824 1.341593 0.000000 5 C 2.487118 3.049422 2.473388 1.457980 0.000000 6 C 1.418590 2.964227 2.993562 2.472904 1.341929 7 C 1.235866 2.951228 3.813435 4.140133 3.708765 8 C 2.965569 1.235289 2.593639 3.710792 4.150556 9 H 3.969380 2.093346 1.104650 2.118985 3.466946 10 H 4.076863 3.456875 2.116855 1.094748 2.168710 11 H 3.455213 4.081822 3.381968 2.168870 1.094615 12 H 2.093976 3.972533 4.084626 3.467210 2.120164 13 H 2.236322 3.913157 4.791952 5.122640 4.656929 14 H 3.941850 2.234048 3.481601 4.656660 5.142566 15 S 2.792151 2.796052 4.134813 4.990942 4.979802 16 O 3.783869 3.549973 4.751042 5.737404 5.942366 17 O 3.486346 3.742216 5.120496 5.862925 5.621482 6 7 8 9 10 6 C 0.000000 7 C 2.596214 0.000000 8 C 3.828108 3.124949 0.000000 9 H 4.085289 4.684699 3.004187 0.000000 10 H 3.382147 5.159493 4.666006 2.442138 0.000000 11 H 2.117545 4.667013 5.168806 4.269479 2.431541 12 H 1.104464 3.012789 4.698333 5.179453 4.271231 13 H 3.493150 1.055944 3.933528 5.598980 6.104753 14 H 4.822602 3.948089 1.056709 3.684055 5.557622 15 S 4.112880 2.100185 2.093090 4.721275 6.035793 16 O 5.167175 2.928046 2.848657 5.096064 6.690657 17 O 4.632720 2.851409 2.921728 5.792340 6.946433 11 12 13 14 15 11 H 0.000000 12 H 2.444756 0.000000 13 H 5.565733 3.714285 0.000000 14 H 6.125569 5.634583 4.630582 0.000000 15 S 6.015962 4.679522 2.418258 2.409435 0.000000 16 O 7.020653 5.807538 2.910433 2.965930 1.435107 17 O 6.553294 4.948453 3.032805 2.956467 1.434987 16 17 16 O 0.000000 17 O 2.534219 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 -0.635336 1.159783 -0.264018 2 6 0 -0.636849 -1.175283 0.214372 3 6 0 -1.962386 -1.483868 -0.188754 4 6 0 -3.047360 -0.694776 -0.182838 5 6 0 -3.034576 0.708828 0.211420 6 6 0 -1.941211 1.486360 0.183682 7 6 0 0.490760 1.387110 -0.719643 8 6 0 0.497310 -1.430291 0.632214 9 1 0 -2.054545 -2.539680 -0.500232 10 1 0 -4.024564 -1.096733 -0.469151 11 1 0 -3.997653 1.119527 0.530779 12 1 0 -2.009176 2.541502 0.502892 13 1 0 1.208612 1.947128 -1.254513 14 1 0 1.221203 -2.035253 1.108275 15 16 0 1.890817 0.002610 0.010957 16 8 0 2.619639 -0.591900 -1.072975 17 8 0 2.507978 0.626222 1.146479 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1241994 0.6700484 0.5760754 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 312.3316861182 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.012968 -0.002503 0.000107 Ang= 1.51 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) = 0.133429758756 A.U. after 19 cycles NFock= 18 Conv=0.66D-08 -V/T= 1.0041 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=3.70D-01 Max=6.05D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=6.92D-02 Max=4.79D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=1.77D-02 Max=1.72D-01 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=5.13D-03 Max=4.91D-02 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=1.51D-03 Max=2.03D-02 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=5.57D-04 Max=6.76D-03 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=1.27D-04 Max=7.91D-04 NDo= 54 LinEq1: Iter= 7 NonCon= 54 RMS=2.65D-05 Max=1.97D-04 NDo= 54 LinEq1: Iter= 8 NonCon= 54 RMS=8.17D-06 Max=7.39D-05 NDo= 54 LinEq1: Iter= 9 NonCon= 46 RMS=2.77D-06 Max=3.95D-05 NDo= 54 LinEq1: Iter= 10 NonCon= 25 RMS=7.80D-07 Max=7.67D-06 NDo= 54 LinEq1: Iter= 11 NonCon= 3 RMS=2.21D-07 Max=2.32D-06 NDo= 54 LinEq1: Iter= 12 NonCon= 3 RMS=4.15D-08 Max=2.43D-07 NDo= 54 LinEq1: Iter= 13 NonCon= 0 RMS=6.06D-09 Max=9.08D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 109.11 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. Calling FoFJK, ICntrl= 100127 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 0.002214016 0.004813242 0.002260098 2 6 0.004296743 -0.004380003 -0.001428053 3 6 0.000005146 0.000010583 0.000695845 4 6 -0.000217224 -0.000560389 0.000018126 5 6 -0.000362362 0.000725384 0.000013952 6 6 0.000098123 -0.000197611 -0.000751910 7 6 -0.003414515 -0.001979628 -0.002784034 8 6 -0.005301891 0.001654651 0.001864494 9 1 0.000018666 0.000232706 0.000316552 10 1 -0.000225323 0.000371085 0.000722902 11 1 -0.000249583 -0.000344938 -0.000699279 12 1 -0.000011055 -0.000258411 -0.000368438 13 1 0.000870662 -0.000149083 0.002096158 14 1 0.000762506 -0.000115265 -0.001979085 15 16 0.002297168 0.000105085 0.000062087 16 8 -0.000379180 0.000513616 0.000188681 17 8 -0.000401897 -0.000441025 -0.000228097 ------------------------------------------------------------------- Cartesian Forces: Max 0.005301891 RMS 0.001716134 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003221123 RMS 0.000688685 Search for a saddle point. Step number 15 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07990 -0.00037 0.00152 0.00251 0.00356 Eigenvalues --- 0.00583 0.00654 0.00934 0.01220 0.01435 Eigenvalues --- 0.01585 0.02074 0.02186 0.02649 0.02783 Eigenvalues --- 0.02836 0.02953 0.04161 0.06019 0.06747 Eigenvalues --- 0.07696 0.08154 0.09852 0.10333 0.10814 Eigenvalues --- 0.11219 0.11245 0.11481 0.11520 0.13327 Eigenvalues --- 0.25806 0.25970 0.26656 0.27017 0.27062 Eigenvalues --- 0.27611 0.41018 0.44036 0.46646 0.48216 Eigenvalues --- 0.51455 0.68819 0.71627 1.01687 1.05928 Eigenvectors required to have negative eigenvalues: R1 R16 R14 A24 A22 1 -0.57779 -0.46051 -0.45354 0.19057 -0.18667 A21 A19 A4 A1 A6 1 0.18521 -0.18469 0.09507 0.09163 -0.08777 RFO step: Lambda0=2.756555987D-06 Lambda=-3.07332274D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.12951941 RMS(Int)= 0.01774325 Iteration 2 RMS(Cart)= 0.01733084 RMS(Int)= 0.00330212 Iteration 3 RMS(Cart)= 0.00037366 RMS(Int)= 0.00328648 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00328648 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00328648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50429 0.00295 0.00000 0.09891 0.09431 4.59860 R2 2.68075 -0.00002 0.00000 -0.00229 -0.00038 2.68036 R3 2.33545 0.00108 0.00000 0.00597 0.00711 2.34256 R4 2.68233 0.00000 0.00000 -0.00635 -0.00510 2.67724 R5 2.33436 0.00322 0.00000 0.00601 0.00389 2.33825 R6 2.53524 -0.00027 0.00000 0.00002 0.00007 2.53531 R7 2.08749 -0.00009 0.00000 -0.00275 -0.00275 2.08473 R8 2.75518 0.00046 0.00000 0.01030 0.00918 2.76437 R9 2.06877 -0.00011 0.00000 -0.00207 -0.00207 2.06670 R10 2.53588 -0.00049 0.00000 -0.00091 -0.00021 2.53566 R11 2.06852 -0.00010 0.00000 -0.00150 -0.00150 2.06703 R12 2.08713 -0.00009 0.00000 -0.00193 -0.00193 2.08520 R13 1.99544 0.00024 0.00000 0.01001 0.01001 2.00546 R14 3.96878 -0.00101 0.00000 -0.11475 -0.11139 3.85738 R15 1.99689 0.00029 0.00000 0.00715 0.00715 2.00404 R16 3.95537 -0.00094 0.00000 -0.09001 -0.08918 3.86618 R17 2.71196 0.00018 0.00000 0.00476 0.00476 2.71672 R18 2.71173 0.00022 0.00000 0.00569 0.00569 2.71743 A1 1.73311 -0.00044 0.00000 -0.04239 -0.04457 1.68854 A2 1.82841 -0.00082 0.00000 -0.03733 -0.03941 1.78900 A3 2.72085 0.00126 0.00000 0.07805 0.08188 2.80273 A4 1.72801 -0.00033 0.00000 -0.03202 -0.03366 1.69435 A5 1.84371 -0.00121 0.00000 -0.06949 -0.07350 1.77022 A6 2.71068 0.00155 0.00000 0.10014 0.10552 2.81620 A7 2.24734 -0.00016 0.00000 -0.02432 -0.02472 2.22262 A8 1.94527 0.00020 0.00000 0.01498 0.01507 1.96034 A9 2.08972 -0.00003 0.00000 0.01005 0.01029 2.10001 A10 2.16559 0.00024 0.00000 -0.00765 -0.01087 2.15473 A11 2.09992 -0.00010 0.00000 0.00827 0.00985 2.10977 A12 2.01753 -0.00014 0.00000 -0.00043 0.00115 2.01869 A13 2.16441 0.00028 0.00000 -0.00505 -0.00787 2.15654 A14 2.01793 -0.00014 0.00000 -0.00120 0.00021 2.01814 A15 2.10075 -0.00013 0.00000 0.00622 0.00764 2.10840 A16 2.24358 -0.00004 0.00000 -0.01480 -0.01436 2.22922 A17 1.94743 0.00013 0.00000 0.00962 0.00934 1.95677 A18 2.09143 -0.00008 0.00000 0.00563 0.00548 2.09691 A19 2.69921 -0.00114 0.00000 -0.08820 -0.08563 2.61358 A20 1.93683 0.00062 0.00000 0.02825 0.02215 1.95898 A21 1.64350 0.00051 0.00000 0.06167 0.06489 1.70838 A22 2.68950 -0.00096 0.00000 -0.06669 -0.06131 2.62819 A23 1.94931 0.00028 0.00000 -0.00261 -0.01486 1.93445 A24 1.64041 0.00067 0.00000 0.07187 0.07837 1.71879 A25 1.68175 0.00061 0.00000 0.02891 0.02461 1.70636 A26 1.92719 -0.00016 0.00000 -0.00926 -0.00497 1.92222 A27 1.84991 0.00005 0.00000 0.01450 0.01193 1.86184 A28 1.85323 0.00006 0.00000 0.01269 0.01135 1.86458 A29 1.92726 -0.00009 0.00000 -0.01454 -0.01161 1.91565 A30 2.16432 -0.00026 0.00000 -0.02041 -0.02080 2.14353 D1 0.70033 0.00049 0.00000 0.14474 0.13862 0.83895 D2 -2.46738 0.00047 0.00000 0.12495 0.12492 -2.34246 D3 -2.46771 0.00048 0.00000 0.12023 0.12043 -2.34729 D4 0.64777 0.00047 0.00000 0.10044 0.10672 0.75449 D5 -0.51158 -0.00023 0.00000 -0.07581 -0.06968 -0.58126 D6 2.67218 -0.00039 0.00000 -0.08894 -0.08598 2.58620 D7 2.69266 -0.00003 0.00000 -0.00613 -0.00088 2.69178 D8 -0.40676 -0.00019 0.00000 -0.01926 -0.01718 -0.42394 D9 2.80993 -0.00057 0.00000 -0.00650 -0.00524 2.80468 D10 -0.46666 -0.00069 0.00000 0.03757 0.03213 -0.43453 D11 -0.39561 -0.00076 0.00000 -0.07743 -0.07503 -0.47063 D12 2.61099 -0.00088 0.00000 -0.03336 -0.03766 2.57333 D13 -0.50809 -0.00020 0.00000 -0.09694 -0.09158 -0.59968 D14 2.67881 -0.00037 0.00000 -0.11623 -0.11419 2.56462 D15 2.69373 0.00006 0.00000 -0.03693 -0.02947 2.66427 D16 -0.40256 -0.00011 0.00000 -0.05623 -0.05207 -0.45462 D17 2.89906 -0.00047 0.00000 -0.23724 -0.23310 2.66595 D18 -0.38221 -0.00048 0.00000 -0.18202 -0.18052 -0.56273 D19 -0.30431 -0.00072 0.00000 -0.29790 -0.29521 -0.59952 D20 2.69761 -0.00073 0.00000 -0.24268 -0.24262 2.45498 D21 0.04719 -0.00006 0.00000 -0.00929 -0.00869 0.03849 D22 -3.07549 -0.00012 0.00000 -0.02198 -0.02387 -3.09936 D23 3.14022 0.00014 0.00000 0.01140 0.01554 -3.12743 D24 0.01754 0.00008 0.00000 -0.00129 0.00036 0.01790 D25 0.40269 0.00067 0.00000 0.13130 0.12791 0.53060 D26 -2.75325 0.00073 0.00000 0.12801 0.12651 -2.62675 D27 -2.75701 0.00073 0.00000 0.14353 0.14245 -2.61455 D28 0.37023 0.00079 0.00000 0.14024 0.14105 0.51128 D29 0.05036 -0.00002 0.00000 -0.03248 -0.03253 0.01782 D30 -3.13644 0.00015 0.00000 -0.01838 -0.01505 3.13170 D31 -3.07624 -0.00008 0.00000 -0.02898 -0.03099 -3.10723 D32 0.02016 0.00009 0.00000 -0.01488 -0.01351 0.00665 D33 0.31755 0.00051 0.00000 -0.10787 -0.10484 0.21272 D34 2.23601 0.00080 0.00000 -0.08369 -0.08284 2.15317 D35 -1.66170 0.00037 0.00000 -0.10632 -0.10466 -1.76635 D36 -2.88184 0.00032 0.00000 -0.10013 -0.09663 -2.97847 D37 -0.96338 0.00061 0.00000 -0.07595 -0.07464 -1.03802 D38 1.42210 0.00018 0.00000 -0.09858 -0.09645 1.32564 D39 0.19083 0.00043 0.00000 0.21414 0.21850 0.40933 D40 -1.78916 0.00036 0.00000 0.21038 0.21154 -1.57762 D41 2.10566 0.00073 0.00000 0.23897 0.23922 2.34488 D42 -3.01177 0.00030 0.00000 0.22944 0.23630 -2.77547 D43 1.29143 0.00023 0.00000 0.22567 0.22934 1.52077 D44 -1.09694 0.00060 0.00000 0.25426 0.25701 -0.83992 Item Value Threshold Converged? Maximum Force 0.003221 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.689427 0.001800 NO RMS Displacement 0.139958 0.001200 NO Predicted change in Energy=-2.311434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923136 1.866328 0.098526 2 6 0 -0.926123 -0.555219 -0.142096 3 6 0 0.348848 -0.789063 0.429654 4 6 0 1.434275 -0.004891 0.346650 5 6 0 1.445758 1.286218 -0.340957 6 6 0 0.372091 2.085332 -0.436493 7 6 0 -2.055622 2.092632 0.549019 8 6 0 -2.045920 -0.751637 -0.630470 9 1 0 0.394791 -1.748005 0.973119 10 1 0 2.382290 -0.308829 0.799380 11 1 0 2.405504 1.583499 -0.773348 12 1 0 0.446656 3.053247 -0.961054 13 1 0 -2.728049 2.737459 1.057228 14 1 0 -2.706068 -1.331855 -1.223933 15 16 0 -3.390693 0.630207 0.053480 16 8 0 -3.985428 0.079996 1.241051 17 8 0 -4.168571 1.136566 -1.044860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.433475 0.000000 3 C 2.962886 1.416733 0.000000 4 C 3.020002 2.472491 1.341629 0.000000 5 C 2.478171 3.009362 2.470596 1.462839 0.000000 6 C 1.418387 2.957117 3.002149 2.471958 1.341816 7 C 1.239629 2.960494 3.754982 4.076755 3.701624 8 C 2.940378 1.237350 2.619194 3.691091 4.053207 9 H 3.945282 2.100299 1.103192 2.124014 3.469558 10 H 4.018500 3.448577 2.121841 1.093652 2.172933 11 H 3.452535 4.009031 3.362454 2.172708 1.093823 12 H 2.099480 3.946675 4.087418 3.469538 2.122526 13 H 2.221641 3.940437 4.722023 5.034912 4.634834 14 H 3.893086 2.223002 3.515890 4.622770 4.987144 15 S 2.760228 2.741822 4.017462 4.875409 4.896650 16 O 3.724779 3.417008 4.494394 5.493663 5.784073 17 O 3.517490 3.767040 5.127311 5.884820 5.660262 6 7 8 9 10 6 C 0.000000 7 C 2.620129 0.000000 8 C 3.732667 3.079149 0.000000 9 H 4.084359 4.575465 3.085663 0.000000 10 H 3.361590 5.052203 4.674355 2.459992 0.000000 11 H 2.121338 4.680759 5.028762 4.265211 2.460674 12 H 1.103442 3.076442 4.560632 5.176460 4.260207 13 H 3.502476 1.061243 3.935406 5.466131 5.954991 14 H 4.666079 3.910697 1.060493 3.823028 5.570616 15 S 4.063989 2.041240 2.045897 4.564156 5.896226 16 O 5.081683 2.872937 2.820619 4.753913 6.394848 17 O 4.678449 2.814084 2.871006 5.763442 6.957310 11 12 13 14 15 11 H 0.000000 12 H 2.456111 0.000000 13 H 5.570996 3.775174 0.000000 14 H 5.901735 5.407207 4.665136 0.000000 15 S 5.931973 4.650338 2.426338 2.439300 0.000000 16 O 6.867483 5.773461 2.945659 3.115482 1.437626 17 O 6.594841 4.998101 3.009442 2.874732 1.438000 16 17 16 O 0.000000 17 O 2.524930 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 -0.632657 1.195635 -0.266143 2 6 0 -0.621050 -1.164362 0.327219 3 6 0 -1.888268 -1.487604 -0.217579 4 6 0 -2.978249 -0.706625 -0.262106 5 6 0 -3.003682 0.671276 0.228445 6 6 0 -1.934949 1.482540 0.217121 7 6 0 0.503844 1.360581 -0.732875 8 6 0 0.493984 -1.279931 0.851029 9 1 0 -1.923471 -2.516158 -0.614910 10 1 0 -3.919571 -1.079675 -0.675411 11 1 0 -3.969710 1.022680 0.602285 12 1 0 -2.020071 2.516435 0.593153 13 1 0 1.179016 1.928137 -1.323010 14 1 0 1.150002 -1.762638 1.530205 15 16 0 1.840002 -0.004864 -0.013917 16 8 0 2.450895 -0.719534 -1.101495 17 8 0 2.602847 0.662031 1.006457 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1239546 0.6893956 0.5954598 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 313.7549751029 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 0.018367 -0.004869 0.000619 Ang= 2.18 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) = 0.131262484960 A.U. after 20 cycles NFock= 19 Conv=0.71D-08 -V/T= 1.0040 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=3.78D-01 Max=6.57D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=7.03D-02 Max=4.77D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=1.80D-02 Max=1.62D-01 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=5.37D-03 Max=5.67D-02 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=1.60D-03 Max=1.39D-02 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=6.28D-04 Max=6.43D-03 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=1.40D-04 Max=1.60D-03 NDo= 54 LinEq1: Iter= 7 NonCon= 54 RMS=3.61D-05 Max=4.24D-04 NDo= 54 LinEq1: Iter= 8 NonCon= 54 RMS=1.32D-05 Max=1.44D-04 NDo= 54 LinEq1: Iter= 9 NonCon= 52 RMS=4.50D-06 Max=3.92D-05 NDo= 54 LinEq1: Iter= 10 NonCon= 27 RMS=1.02D-06 Max=1.09D-05 NDo= 54 LinEq1: Iter= 11 NonCon= 4 RMS=2.68D-07 Max=2.91D-06 NDo= 54 LinEq1: Iter= 12 NonCon= 3 RMS=4.73D-08 Max=3.56D-07 NDo= 54 LinEq1: Iter= 13 NonCon= 1 RMS=9.42D-09 Max=1.24D-07 NDo= 54 LinEq1: Iter= 14 NonCon= 0 RMS=1.64D-09 Max=1.26D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 14 iterations. Isotropic polarizability for W= 0.000000 110.48 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. Calling FoFJK, ICntrl= 100127 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 0.001818032 0.002179819 0.002347331 2 6 0.005461987 -0.001880889 -0.001676007 3 6 -0.001184494 -0.000529634 0.000923615 4 6 0.000038468 -0.000368765 0.000254937 5 6 -0.000279196 0.000717403 -0.000235355 6 6 -0.000998068 0.000164199 -0.000544211 7 6 -0.000364455 -0.000566504 -0.002101012 8 6 -0.003525757 -0.000264139 0.001287506 9 1 0.000023623 0.000045044 0.000015227 10 1 -0.000237571 0.000281062 0.000454469 11 1 -0.000247138 -0.000237513 -0.000455928 12 1 -0.000029313 -0.000137136 -0.000099467 13 1 0.000313337 -0.000354792 0.000941327 14 1 0.000248244 0.000555266 -0.000839257 15 16 -0.001070994 0.000438089 -0.000493419 16 8 0.000097948 0.000288197 0.000283969 17 8 -0.000064652 -0.000329707 -0.000063727 ------------------------------------------------------------------- Cartesian Forces: Max 0.005461987 RMS 0.001238567 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003140926 RMS 0.000476433 Search for a saddle point. Step number 16 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07691 0.00011 0.00173 0.00227 0.00406 Eigenvalues --- 0.00664 0.00696 0.00911 0.01232 0.01378 Eigenvalues --- 0.01482 0.02078 0.02161 0.02731 0.02915 Eigenvalues --- 0.03218 0.03350 0.04556 0.06424 0.07331 Eigenvalues --- 0.08175 0.08395 0.10121 0.10537 0.10674 Eigenvalues --- 0.11073 0.11125 0.11295 0.11384 0.13251 Eigenvalues --- 0.25875 0.25975 0.26625 0.26960 0.27012 Eigenvalues --- 0.27591 0.40200 0.43511 0.46500 0.47707 Eigenvalues --- 0.51056 0.68446 0.71413 0.99499 1.03792 Eigenvectors required to have negative eigenvalues: R1 R14 R16 A19 A22 1 -0.55943 -0.46400 -0.45324 -0.19505 -0.19441 A21 A24 A1 A4 A3 1 0.19092 0.18086 0.09692 0.09183 -0.08556 RFO step: Lambda0=1.304102066D-05 Lambda=-9.95791921D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05883923 RMS(Int)= 0.00394237 Iteration 2 RMS(Cart)= 0.00396941 RMS(Int)= 0.00167052 Iteration 3 RMS(Cart)= 0.00002881 RMS(Int)= 0.00167040 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00167040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.59860 0.00128 0.00000 0.04971 0.04797 4.64657 R2 2.68036 -0.00099 0.00000 -0.00534 -0.00426 2.67610 R3 2.34256 -0.00018 0.00000 0.00422 0.00352 2.34608 R4 2.67724 -0.00071 0.00000 -0.00327 -0.00208 2.67516 R5 2.33825 0.00314 0.00000 0.00704 0.00676 2.34502 R6 2.53531 0.00010 0.00000 0.00054 0.00044 2.53575 R7 2.08473 -0.00003 0.00000 -0.00192 -0.00192 2.08281 R8 2.76437 0.00069 0.00000 0.00847 0.00711 2.77148 R9 2.06670 -0.00010 0.00000 -0.00184 -0.00184 2.06486 R10 2.53566 -0.00032 0.00000 -0.00001 -0.00021 2.53546 R11 2.06703 -0.00010 0.00000 -0.00203 -0.00203 2.06499 R12 2.08520 -0.00007 0.00000 -0.00203 -0.00203 2.08317 R13 2.00546 0.00004 0.00000 0.00549 0.00549 2.01095 R14 3.85738 0.00029 0.00000 -0.06074 -0.05974 3.79764 R15 2.00404 0.00001 0.00000 0.00513 0.00513 2.00917 R16 3.86618 0.00052 0.00000 -0.05424 -0.05294 3.81325 R17 2.71672 0.00008 0.00000 0.00275 0.00275 2.71946 R18 2.71743 -0.00003 0.00000 0.00173 0.00173 2.71915 A1 1.68854 -0.00005 0.00000 -0.02134 -0.02160 1.66694 A2 1.78900 -0.00010 0.00000 -0.03023 -0.02991 1.75909 A3 2.80273 0.00015 0.00000 0.04751 0.04662 2.84935 A4 1.69435 0.00014 0.00000 -0.02168 -0.02204 1.67231 A5 1.77022 -0.00092 0.00000 -0.02821 -0.02771 1.74251 A6 2.81620 0.00077 0.00000 0.04521 0.04351 2.85971 A7 2.22262 -0.00035 0.00000 -0.01468 -0.01338 2.20924 A8 1.96034 0.00021 0.00000 0.00926 0.00853 1.96886 A9 2.10001 0.00015 0.00000 0.00580 0.00507 2.10508 A10 2.15473 0.00007 0.00000 -0.00765 -0.00893 2.14580 A11 2.10977 -0.00005 0.00000 0.00689 0.00752 2.11729 A12 2.01869 -0.00003 0.00000 0.00078 0.00141 2.02010 A13 2.15654 0.00017 0.00000 -0.00800 -0.00936 2.14718 A14 2.01814 -0.00003 0.00000 0.00083 0.00148 2.01963 A15 2.10840 -0.00014 0.00000 0.00733 0.00798 2.11638 A16 2.22922 -0.00004 0.00000 -0.01693 -0.01582 2.21340 A17 1.95677 0.00004 0.00000 0.01074 0.01010 1.96687 A18 2.09691 0.00000 0.00000 0.00664 0.00601 2.10292 A19 2.61358 -0.00042 0.00000 -0.04666 -0.04532 2.56826 A20 1.95898 0.00062 0.00000 0.01106 0.00756 1.96653 A21 1.70838 -0.00022 0.00000 0.03788 0.03943 1.74782 A22 2.62819 -0.00015 0.00000 -0.04894 -0.04761 2.58058 A23 1.93445 0.00026 0.00000 0.02180 0.01846 1.95291 A24 1.71879 -0.00011 0.00000 0.02900 0.03049 1.74927 A25 1.70636 -0.00022 0.00000 0.00940 0.01013 1.71649 A26 1.92222 -0.00020 0.00000 -0.01559 -0.01443 1.90779 A27 1.86184 0.00024 0.00000 0.01894 0.01748 1.87931 A28 1.86458 0.00010 0.00000 0.00802 0.00640 1.87098 A29 1.91565 0.00002 0.00000 -0.00745 -0.00623 1.90942 A30 2.14353 0.00001 0.00000 -0.00945 -0.00933 2.13420 D1 0.83895 0.00022 0.00000 0.08148 0.07648 0.91543 D2 -2.34246 0.00021 0.00000 0.04593 0.04672 -2.29573 D3 -2.34729 0.00021 0.00000 0.05384 0.05371 -2.29357 D4 0.75449 0.00020 0.00000 0.01830 0.02395 0.77845 D5 -0.58126 0.00013 0.00000 -0.04555 -0.04194 -0.62320 D6 2.58620 -0.00008 0.00000 -0.06594 -0.06440 2.52180 D7 2.69178 0.00021 0.00000 0.05494 0.05836 2.75014 D8 -0.42394 0.00000 0.00000 0.03455 0.03590 -0.38804 D9 2.80468 -0.00039 0.00000 -0.10120 -0.10017 2.70451 D10 -0.43453 -0.00070 0.00000 -0.04758 -0.05014 -0.48467 D11 -0.47063 -0.00047 0.00000 -0.20289 -0.20133 -0.67197 D12 2.57333 -0.00078 0.00000 -0.14927 -0.15130 2.42203 D13 -0.59968 0.00016 0.00000 -0.03019 -0.02652 -0.62620 D14 2.56462 -0.00006 0.00000 -0.04954 -0.04793 2.51669 D15 2.66427 0.00049 0.00000 0.09670 0.09992 2.76419 D16 -0.45462 0.00026 0.00000 0.07735 0.07851 -0.37611 D17 2.66595 -0.00015 0.00000 -0.04182 -0.04110 2.62485 D18 -0.56273 -0.00012 0.00000 0.00794 0.00486 -0.55787 D19 -0.59952 -0.00045 0.00000 -0.16994 -0.16848 -0.76800 D20 2.45498 -0.00043 0.00000 -0.12018 -0.12252 2.33246 D21 0.03849 -0.00007 0.00000 -0.03794 -0.03817 0.00032 D22 -3.09936 -0.00019 0.00000 -0.04067 -0.04225 3.14158 D23 -3.12743 0.00018 0.00000 -0.01720 -0.01522 3.14053 D24 0.01790 0.00005 0.00000 -0.01992 -0.01930 -0.00140 D25 0.53060 0.00030 0.00000 0.09622 0.09381 0.62441 D26 -2.62675 0.00039 0.00000 0.10820 0.10707 -2.51968 D27 -2.61455 0.00042 0.00000 0.09883 0.09768 -2.51687 D28 0.51128 0.00051 0.00000 0.11081 0.11095 0.62223 D29 0.01782 -0.00008 0.00000 -0.01985 -0.02001 -0.00218 D30 3.13170 0.00015 0.00000 0.00200 0.00406 3.13576 D31 -3.10723 -0.00018 0.00000 -0.03235 -0.03393 -3.14115 D32 0.00665 0.00005 0.00000 -0.01050 -0.00986 -0.00321 D33 0.21272 0.00036 0.00000 0.05846 0.06049 0.27321 D34 2.15317 0.00030 0.00000 0.06701 0.06779 2.22095 D35 -1.76635 0.00035 0.00000 0.05762 0.05818 -1.70817 D36 -2.97847 0.00016 0.00000 0.08141 0.08387 -2.89460 D37 -1.03802 0.00011 0.00000 0.08996 0.09116 -0.94686 D38 1.32564 0.00015 0.00000 0.08057 0.08155 1.40720 D39 0.40933 0.00013 0.00000 -0.02115 -0.01941 0.38991 D40 -1.57762 0.00041 0.00000 -0.01022 -0.00961 -1.58723 D41 2.34488 0.00031 0.00000 0.00166 0.00244 2.34732 D42 -2.77547 0.00014 0.00000 -0.00045 0.00156 -2.77391 D43 1.52077 0.00041 0.00000 0.01047 0.01136 1.53213 D44 -0.83992 0.00031 0.00000 0.02236 0.02342 -0.81650 Item Value Threshold Converged? Maximum Force 0.003141 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.268856 0.001800 NO RMS Displacement 0.061921 0.001200 NO Predicted change in Energy=-6.251372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914952 1.873187 0.127780 2 6 0 -0.914884 -0.568921 -0.158758 3 6 0 0.343170 -0.785143 0.453261 4 6 0 1.416715 0.016511 0.379432 5 6 0 1.423390 1.272970 -0.376998 6 6 0 0.354777 2.079577 -0.464349 7 6 0 -2.046688 2.051000 0.606174 8 6 0 -2.042639 -0.724504 -0.652587 9 1 0 0.381113 -1.722076 1.032495 10 1 0 2.349868 -0.235691 0.888909 11 1 0 2.364420 1.522719 -0.873166 12 1 0 0.407939 3.017961 -1.040389 13 1 0 -2.679776 2.667095 1.199501 14 1 0 -2.675281 -1.292395 -1.291083 15 16 0 -3.359755 0.641270 0.034236 16 8 0 -3.989495 0.077072 1.198733 17 8 0 -4.117322 1.171352 -1.068296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.458861 0.000000 3 C 2.958975 1.415634 0.000000 4 C 2.991195 2.463479 1.341863 0.000000 5 C 2.466354 2.984579 2.468205 1.466602 0.000000 6 C 1.416131 2.952959 3.008117 2.468992 1.341707 7 C 1.241493 2.954672 3.711942 4.023148 3.689634 8 C 2.937457 1.240929 2.630335 3.685281 4.009889 9 H 3.927367 2.104390 1.102177 2.126416 3.470347 10 H 3.960522 3.444888 2.125682 1.092679 2.176452 11 H 3.446592 3.954639 3.342318 2.176192 1.092747 12 H 2.103608 3.923373 4.086415 3.470191 2.125140 13 H 2.212120 3.928296 4.648981 4.947660 4.611387 14 H 3.890095 2.214627 3.522937 4.609586 4.920950 15 S 2.739239 2.734813 3.990224 4.829508 4.842172 16 O 3.718305 3.422474 4.480082 5.468275 5.763022 17 O 3.489748 3.756517 5.102842 5.835678 5.584595 6 7 8 9 10 6 C 0.000000 7 C 2.629424 0.000000 8 C 3.694037 3.047608 0.000000 9 H 4.085805 4.506891 3.115963 0.000000 10 H 3.342479 4.963729 4.680733 2.471022 0.000000 11 H 2.125061 4.682457 4.951852 4.253674 2.489403 12 H 1.102367 3.109885 4.490186 5.173540 4.252004 13 H 3.510282 1.064147 3.916518 5.353667 5.815492 14 H 4.608138 3.895254 1.063209 3.863313 5.578630 15 S 4.014357 2.009625 2.017885 4.536079 5.839462 16 O 5.064442 2.832317 2.803598 4.729354 6.354631 17 O 4.603183 2.804488 2.841019 5.746404 6.901809 11 12 13 14 15 11 H 0.000000 12 H 2.468102 0.000000 13 H 5.572203 3.830691 0.000000 14 H 5.787755 5.305494 4.677669 0.000000 15 S 5.862295 4.582466 2.433964 2.442137 0.000000 16 O 6.837755 5.744557 2.902341 3.130780 1.439078 17 O 6.494190 4.887610 3.073546 2.863418 1.438913 16 17 16 O 0.000000 17 O 2.520557 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 -0.630144 1.192404 -0.312364 2 6 0 -0.627621 -1.174413 0.354092 3 6 0 -1.880337 -1.488093 -0.225844 4 6 0 -2.956031 -0.688247 -0.286906 5 6 0 -2.971222 0.671366 0.262766 6 6 0 -1.904948 1.485118 0.230425 7 6 0 0.505002 1.296539 -0.804202 8 6 0 0.496482 -1.246903 0.874710 9 1 0 -1.911807 -2.504466 -0.651036 10 1 0 -3.884600 -1.020315 -0.757478 11 1 0 -3.916662 0.992892 0.706455 12 1 0 -1.964558 2.502130 0.651548 13 1 0 1.141555 1.813869 -1.482124 14 1 0 1.125160 -1.705463 1.599210 15 16 0 1.816289 -0.001675 -0.008112 16 8 0 2.456389 -0.739683 -1.064788 17 8 0 2.564011 0.697373 1.003181 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1263830 0.6986443 0.6061436 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 314.5446333604 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007967 0.000707 0.000323 Ang= 0.92 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) = 0.130615049626 A.U. after 20 cycles NFock= 19 Conv=0.92D-08 -V/T= 1.0040 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=3.83D-01 Max=6.89D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=7.10D-02 Max=4.77D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=1.81D-02 Max=2.07D-01 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=5.97D-03 Max=8.61D-02 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=1.66D-03 Max=1.69D-02 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=6.33D-04 Max=6.82D-03 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=1.28D-04 Max=9.65D-04 NDo= 54 LinEq1: Iter= 7 NonCon= 54 RMS=2.75D-05 Max=3.10D-04 NDo= 54 LinEq1: Iter= 8 NonCon= 54 RMS=9.45D-06 Max=9.96D-05 NDo= 54 LinEq1: Iter= 9 NonCon= 52 RMS=2.63D-06 Max=3.16D-05 NDo= 54 LinEq1: Iter= 10 NonCon= 27 RMS=7.20D-07 Max=1.15D-05 NDo= 54 LinEq1: Iter= 11 NonCon= 4 RMS=2.46D-07 Max=2.46D-06 NDo= 54 LinEq1: Iter= 12 NonCon= 3 RMS=4.92D-08 Max=3.72D-07 NDo= 54 LinEq1: Iter= 13 NonCon= 1 RMS=9.24D-09 Max=1.37D-07 NDo= 54 LinEq1: Iter= 14 NonCon= 0 RMS=1.69D-09 Max=1.31D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 14 iterations. Isotropic polarizability for W= 0.000000 112.41 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. Calling FoFJK, ICntrl= 100127 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 0.002587650 0.000740210 0.001100152 2 6 0.002238279 -0.000835459 -0.001481388 3 6 -0.001009515 -0.000082062 0.000710680 4 6 0.000023112 -0.000247327 0.000221660 5 6 0.000087994 0.000234474 -0.000221332 6 6 -0.001041387 0.000161013 -0.000617578 7 6 -0.001308695 -0.000218539 -0.000753340 8 6 -0.001004266 0.000357590 0.000905358 9 1 -0.000002900 -0.000070157 -0.000057683 10 1 -0.000068202 0.000033325 0.000132981 11 1 -0.000076658 -0.000053729 -0.000123914 12 1 -0.000012501 0.000060910 0.000039267 13 1 -0.000001440 -0.000192012 0.000221444 14 1 -0.000009059 0.000122658 -0.000101059 15 16 -0.000459611 0.000042877 0.000090674 16 8 -0.000030162 0.000054274 -0.000017426 17 8 0.000087361 -0.000108045 -0.000048496 ------------------------------------------------------------------- Cartesian Forces: Max 0.002587650 RMS 0.000690347 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001100982 RMS 0.000211552 Search for a saddle point. Step number 17 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07529 0.00033 0.00142 0.00171 0.00496 Eigenvalues --- 0.00682 0.00686 0.00990 0.01241 0.01264 Eigenvalues --- 0.01391 0.02074 0.02135 0.02787 0.02926 Eigenvalues --- 0.03493 0.03737 0.04917 0.06692 0.07654 Eigenvalues --- 0.08390 0.08595 0.10353 0.10607 0.10747 Eigenvalues --- 0.10971 0.11038 0.11189 0.11480 0.13177 Eigenvalues --- 0.25942 0.25987 0.26658 0.26936 0.26975 Eigenvalues --- 0.27583 0.39696 0.43370 0.46585 0.47490 Eigenvalues --- 0.50867 0.68160 0.71213 0.97851 1.01949 Eigenvectors required to have negative eigenvalues: R1 R14 R16 A19 A22 1 -0.54926 -0.46259 -0.45810 -0.20146 -0.20120 A21 A24 A1 A4 D4 1 0.18940 0.18355 0.09562 0.09088 -0.08511 RFO step: Lambda0=2.890946930D-07 Lambda=-2.52304245D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03106105 RMS(Int)= 0.00144075 Iteration 2 RMS(Cart)= 0.00147257 RMS(Int)= 0.00068079 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00068078 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.64657 0.00032 0.00000 0.04282 0.04217 4.68875 R2 2.67610 -0.00065 0.00000 -0.00392 -0.00350 2.67260 R3 2.34608 0.00110 0.00000 0.00284 0.00256 2.34864 R4 2.67516 -0.00061 0.00000 -0.00289 -0.00241 2.67275 R5 2.34502 0.00070 0.00000 0.00309 0.00288 2.34789 R6 2.53575 0.00012 0.00000 0.00054 0.00053 2.53628 R7 2.08281 0.00003 0.00000 -0.00052 -0.00052 2.08229 R8 2.77148 0.00053 0.00000 0.00437 0.00385 2.77532 R9 2.06486 0.00000 0.00000 -0.00082 -0.00082 2.06404 R10 2.53546 0.00018 0.00000 0.00079 0.00072 2.53618 R11 2.06499 -0.00002 0.00000 -0.00107 -0.00107 2.06393 R12 2.08317 0.00003 0.00000 -0.00075 -0.00075 2.08242 R13 2.01095 0.00001 0.00000 0.00270 0.00270 2.01364 R14 3.79764 0.00008 0.00000 -0.02494 -0.02451 3.77314 R15 2.00917 0.00000 0.00000 0.00371 0.00371 2.01289 R16 3.81325 0.00009 0.00000 -0.03260 -0.03211 3.78114 R17 2.71946 -0.00002 0.00000 0.00098 0.00098 2.72044 R18 2.71915 -0.00005 0.00000 0.00113 0.00113 2.72028 A1 1.66694 0.00017 0.00000 -0.01199 -0.01186 1.65509 A2 1.75909 -0.00028 0.00000 -0.02011 -0.01992 1.73916 A3 2.84935 0.00010 0.00000 0.02590 0.02477 2.87412 A4 1.67231 0.00014 0.00000 -0.01566 -0.01556 1.65676 A5 1.74251 -0.00019 0.00000 -0.00998 -0.00995 1.73256 A6 2.85971 0.00005 0.00000 0.01861 0.01743 2.87713 A7 2.20924 -0.00011 0.00000 -0.00596 -0.00530 2.20394 A8 1.96886 0.00002 0.00000 0.00359 0.00325 1.97212 A9 2.10508 0.00009 0.00000 0.00237 0.00203 2.10711 A10 2.14580 0.00002 0.00000 -0.00377 -0.00410 2.14170 A11 2.11729 -0.00006 0.00000 0.00311 0.00327 2.12056 A12 2.02010 0.00004 0.00000 0.00066 0.00082 2.02092 A13 2.14718 0.00001 0.00000 -0.00477 -0.00511 2.14207 A14 2.01963 0.00002 0.00000 0.00087 0.00103 2.02066 A15 2.11638 -0.00004 0.00000 0.00392 0.00407 2.12045 A16 2.21340 -0.00014 0.00000 -0.00893 -0.00833 2.20507 A17 1.96687 0.00003 0.00000 0.00523 0.00491 1.97178 A18 2.10292 0.00010 0.00000 0.00372 0.00340 2.10632 A19 2.56826 0.00000 0.00000 -0.02185 -0.02120 2.54706 A20 1.96653 0.00018 0.00000 0.00888 0.00744 1.97397 A21 1.74782 -0.00017 0.00000 0.01347 0.01414 1.76195 A22 2.58058 -0.00005 0.00000 -0.02917 -0.02849 2.55208 A23 1.95291 0.00022 0.00000 0.01807 0.01662 1.96953 A24 1.74927 -0.00018 0.00000 0.01143 0.01212 1.76140 A25 1.71649 -0.00011 0.00000 0.00643 0.00664 1.72313 A26 1.90779 0.00005 0.00000 -0.00218 -0.00186 1.90592 A27 1.87931 0.00005 0.00000 0.00210 0.00167 1.88099 A28 1.87098 0.00003 0.00000 0.00579 0.00528 1.87626 A29 1.90942 -0.00005 0.00000 -0.00519 -0.00478 1.90464 A30 2.13420 0.00000 0.00000 -0.00459 -0.00456 2.12963 D1 0.91543 0.00009 0.00000 0.04044 0.03820 0.95363 D2 -2.29573 0.00007 0.00000 0.01503 0.01488 -2.28086 D3 -2.29357 0.00008 0.00000 0.01711 0.01751 -2.27606 D4 0.77845 0.00006 0.00000 -0.00830 -0.00581 0.77264 D5 -0.62320 0.00014 0.00000 -0.01929 -0.01784 -0.64104 D6 2.52180 0.00005 0.00000 -0.02756 -0.02696 2.49484 D7 2.75014 0.00026 0.00000 0.08346 0.08481 2.83495 D8 -0.38804 0.00017 0.00000 0.07519 0.07569 -0.31235 D9 2.70451 -0.00005 0.00000 -0.04552 -0.04539 2.65913 D10 -0.48467 -0.00019 0.00000 -0.02424 -0.02521 -0.50988 D11 -0.67197 -0.00016 0.00000 -0.14907 -0.14864 -0.82060 D12 2.42203 -0.00030 0.00000 -0.12779 -0.12846 2.29357 D13 -0.62620 0.00015 0.00000 -0.01574 -0.01423 -0.64043 D14 2.51669 0.00006 0.00000 -0.02235 -0.02167 2.49501 D15 2.76419 0.00026 0.00000 0.09367 0.09482 2.85901 D16 -0.37611 0.00018 0.00000 0.08706 0.08737 -0.28874 D17 2.62485 -0.00004 0.00000 0.00737 0.00739 2.63224 D18 -0.55787 -0.00024 0.00000 0.02416 0.02295 -0.53492 D19 -0.76800 -0.00015 0.00000 -0.10313 -0.10274 -0.87075 D20 2.33246 -0.00034 0.00000 -0.08634 -0.08718 2.24529 D21 0.00032 -0.00002 0.00000 -0.01551 -0.01569 -0.01537 D22 3.14158 -0.00008 0.00000 -0.01791 -0.01860 3.12298 D23 3.14053 0.00007 0.00000 -0.00843 -0.00772 3.13281 D24 -0.00140 0.00001 0.00000 -0.01083 -0.01063 -0.01203 D25 0.62441 0.00002 0.00000 0.05001 0.04900 0.67341 D26 -2.51968 0.00008 0.00000 0.05501 0.05453 -2.46514 D27 -2.51687 0.00007 0.00000 0.05229 0.05176 -2.46511 D28 0.62223 0.00013 0.00000 0.05729 0.05729 0.67952 D29 -0.00218 -0.00002 0.00000 -0.01203 -0.01214 -0.01433 D30 3.13576 0.00008 0.00000 -0.00318 -0.00238 3.13338 D31 -3.14115 -0.00008 0.00000 -0.01730 -0.01798 3.12406 D32 -0.00321 0.00002 0.00000 -0.00844 -0.00822 -0.01142 D33 0.27321 0.00011 0.00000 0.04217 0.04295 0.31616 D34 2.22095 0.00011 0.00000 0.05070 0.05109 2.27205 D35 -1.70817 0.00019 0.00000 0.04457 0.04492 -1.66326 D36 -2.89460 0.00003 0.00000 0.05294 0.05353 -2.84108 D37 -0.94686 0.00003 0.00000 0.06146 0.06167 -0.88518 D38 1.40720 0.00012 0.00000 0.05533 0.05550 1.46269 D39 0.38991 0.00010 0.00000 -0.03377 -0.03310 0.35681 D40 -1.58723 0.00008 0.00000 -0.03567 -0.03534 -1.62256 D41 2.34732 0.00009 0.00000 -0.03020 -0.02980 2.31752 D42 -2.77391 -0.00001 0.00000 -0.02578 -0.02534 -2.79926 D43 1.53213 -0.00003 0.00000 -0.02768 -0.02758 1.50456 D44 -0.81650 -0.00002 0.00000 -0.02220 -0.02204 -0.83855 Item Value Threshold Converged? Maximum Force 0.001101 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.135495 0.001800 NO RMS Displacement 0.032281 0.001200 NO Predicted change in Energy=-1.430031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906348 1.881411 0.152115 2 6 0 -0.907865 -0.579228 -0.166472 3 6 0 0.343208 -0.783653 0.460770 4 6 0 1.409767 0.027883 0.388603 5 6 0 1.411513 1.268201 -0.397847 6 6 0 0.346603 2.081581 -0.472565 7 6 0 -2.040664 2.029194 0.638069 8 6 0 -2.044376 -0.717832 -0.648985 9 1 0 0.380598 -1.711157 1.054505 10 1 0 2.336263 -0.198615 0.920865 11 1 0 2.339542 1.493098 -0.927986 12 1 0 0.387647 3.008558 -1.067011 13 1 0 -2.659337 2.622352 1.271201 14 1 0 -2.668920 -1.292412 -1.292723 15 16 0 -3.343977 0.649019 0.019091 16 8 0 -4.015544 0.086017 1.161221 17 8 0 -4.067508 1.197568 -1.097953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481178 0.000000 3 C 2.959598 1.414357 0.000000 4 C 2.975883 2.459290 1.342142 0.000000 5 C 2.459871 2.974230 2.467509 1.468637 0.000000 6 C 1.414277 2.957581 3.013418 2.467712 1.342089 7 C 1.242845 2.955400 3.691394 3.996618 3.683716 8 C 2.948378 1.242452 2.633713 3.682904 3.993816 9 H 3.921362 2.105275 1.101900 2.127645 3.471122 10 H 3.928359 3.442605 2.127492 1.092245 2.178465 11 H 3.442849 3.926842 3.331304 2.178243 1.092183 12 H 2.105030 3.919379 4.088637 3.471018 2.127187 13 H 2.207786 3.922331 4.612260 4.905900 4.603398 14 H 3.907348 2.208708 3.522285 4.604967 4.899743 15 S 2.734688 2.734533 3.980322 4.808371 4.813721 16 O 3.729455 3.444270 4.499520 5.480357 5.768987 17 O 3.467455 3.742728 5.080283 5.794700 5.524022 6 7 8 9 10 6 C 0.000000 7 C 2.633495 0.000000 8 C 3.685731 3.033590 0.000000 9 H 4.088760 4.475059 3.125552 0.000000 10 H 3.331619 4.919410 4.682308 2.475938 0.000000 11 H 2.127328 4.682535 4.917803 4.246761 2.506024 12 H 1.101970 3.124603 4.469392 5.174610 4.246730 13 H 3.516935 1.065575 3.901553 5.297873 5.747748 14 H 4.598899 3.893036 1.065175 3.870967 5.581059 15 S 3.989278 1.996657 2.000892 4.529346 5.813502 16 O 5.067530 2.819535 2.794374 4.750504 6.362723 17 O 4.544994 2.795258 2.821948 5.734056 6.858078 11 12 13 14 15 11 H 0.000000 12 H 2.475044 0.000000 13 H 5.576776 3.860117 0.000000 14 H 5.742542 5.281277 4.679656 0.000000 15 S 5.823385 4.546653 2.435273 2.438384 0.000000 16 O 6.836065 5.735360 2.878261 3.120145 1.439596 17 O 6.416114 4.809267 3.102555 2.862514 1.439510 16 17 16 O 0.000000 17 O 2.518355 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 -0.632722 1.192370 -0.344464 2 6 0 -0.631823 -1.185939 0.362565 3 6 0 -1.879352 -1.489456 -0.230692 4 6 0 -2.946660 -0.678212 -0.294588 5 6 0 -2.953276 0.671670 0.283917 6 6 0 -1.889163 1.487963 0.233602 7 6 0 0.504169 1.262246 -0.841719 8 6 0 0.502095 -1.244295 0.867057 9 1 0 -1.913069 -2.499841 -0.669061 10 1 0 -3.870127 -0.987939 -0.788832 11 1 0 -3.884294 0.977024 0.766441 12 1 0 -1.933882 2.497838 0.672339 13 1 0 1.126025 1.747634 -1.558059 14 1 0 1.123370 -1.708006 1.597527 15 16 0 1.804706 0.000206 -0.003569 16 8 0 2.482769 -0.736883 -1.037670 17 8 0 2.521865 0.720872 1.015506 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1234716 0.7032122 0.6108804 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 314.8716232783 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002770 0.001154 -0.000434 Ang= 0.35 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) = 0.130459314749 A.U. after 20 cycles NFock= 19 Conv=0.40D-08 -V/T= 1.0040 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=3.86D-01 Max=7.06D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=7.15D-02 Max=4.84D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=1.82D-02 Max=2.49D-01 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=6.47D-03 Max=8.50D-02 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=1.72D-03 Max=1.75D-02 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=6.50D-04 Max=6.66D-03 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=1.27D-04 Max=1.06D-03 NDo= 54 LinEq1: Iter= 7 NonCon= 54 RMS=2.75D-05 Max=3.23D-04 NDo= 54 LinEq1: Iter= 8 NonCon= 54 RMS=7.69D-06 Max=1.15D-04 NDo= 54 LinEq1: Iter= 9 NonCon= 52 RMS=2.34D-06 Max=2.85D-05 NDo= 54 LinEq1: Iter= 10 NonCon= 27 RMS=6.99D-07 Max=8.47D-06 NDo= 54 LinEq1: Iter= 11 NonCon= 3 RMS=2.05D-07 Max=1.95D-06 NDo= 54 LinEq1: Iter= 12 NonCon= 3 RMS=4.80D-08 Max=3.45D-07 NDo= 54 LinEq1: Iter= 13 NonCon= 0 RMS=7.31D-09 Max=9.68D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 114.10 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. Calling FoFJK, ICntrl= 100127 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 0.000930978 0.000383954 0.000412061 2 6 0.000837939 -0.000390514 -0.000316583 3 6 -0.000340738 0.000072238 0.000203930 4 6 -0.000020313 -0.000074196 0.000072132 5 6 0.000009617 0.000053364 -0.000075722 6 6 -0.000367137 -0.000039979 -0.000290647 7 6 -0.000477460 -0.000209463 -0.000180323 8 6 -0.000360594 0.000176723 0.000156279 9 1 -0.000001868 -0.000031085 -0.000021176 10 1 -0.000011966 -0.000010799 0.000015460 11 1 -0.000008649 0.000009150 -0.000013676 12 1 0.000002496 0.000039935 0.000026798 13 1 -0.000015946 -0.000046484 0.000010330 14 1 -0.000024128 0.000028925 0.000002624 15 16 -0.000177391 0.000035093 0.000015817 16 8 0.000003171 0.000021903 -0.000004750 17 8 0.000021988 -0.000018764 -0.000012554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930978 RMS 0.000245564 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000406168 RMS 0.000078644 Search for a saddle point. Step number 18 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07249 0.00032 0.00121 0.00133 0.00536 Eigenvalues --- 0.00627 0.00696 0.01043 0.01161 0.01263 Eigenvalues --- 0.01382 0.02065 0.02121 0.02821 0.02924 Eigenvalues --- 0.03623 0.03960 0.05116 0.06808 0.07736 Eigenvalues --- 0.08402 0.08672 0.10367 0.10703 0.10833 Eigenvalues --- 0.10952 0.10997 0.11168 0.11569 0.13124 Eigenvalues --- 0.25967 0.25982 0.26679 0.26912 0.26941 Eigenvalues --- 0.27571 0.39460 0.43449 0.46712 0.47396 Eigenvalues --- 0.50796 0.67905 0.70946 0.96917 1.01146 Eigenvectors required to have negative eigenvalues: R1 R14 R16 A19 A22 1 -0.54036 -0.46468 -0.46181 -0.20786 -0.20740 A21 A24 D4 A1 A4 1 0.18866 0.18587 -0.09285 0.09197 0.08975 RFO step: Lambda0=2.832138295D-08 Lambda=-3.58572373D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01415050 RMS(Int)= 0.00035340 Iteration 2 RMS(Cart)= 0.00035061 RMS(Int)= 0.00016048 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00016048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68875 0.00010 0.00000 0.02327 0.02309 4.71184 R2 2.67260 -0.00021 0.00000 -0.00167 -0.00157 2.67102 R3 2.34864 0.00041 0.00000 0.00123 0.00115 2.34979 R4 2.67275 -0.00025 0.00000 -0.00167 -0.00157 2.67118 R5 2.34789 0.00034 0.00000 0.00173 0.00166 2.34956 R6 2.53628 0.00002 0.00000 0.00023 0.00024 2.53652 R7 2.08229 0.00001 0.00000 -0.00009 -0.00009 2.08220 R8 2.77532 0.00016 0.00000 0.00160 0.00150 2.77682 R9 2.06404 0.00000 0.00000 -0.00036 -0.00036 2.06368 R10 2.53618 0.00005 0.00000 0.00034 0.00034 2.53652 R11 2.06393 0.00000 0.00000 -0.00032 -0.00032 2.06361 R12 2.08242 0.00002 0.00000 -0.00020 -0.00020 2.08222 R13 2.01364 -0.00001 0.00000 0.00131 0.00131 2.01495 R14 3.77314 0.00001 0.00000 -0.01134 -0.01122 3.76192 R15 2.01289 0.00000 0.00000 0.00189 0.00189 2.01478 R16 3.78114 0.00005 0.00000 -0.01703 -0.01691 3.76423 R17 2.72044 -0.00001 0.00000 0.00046 0.00046 2.72090 R18 2.72028 -0.00001 0.00000 0.00058 0.00058 2.72086 A1 1.65509 0.00006 0.00000 -0.00562 -0.00555 1.64953 A2 1.73916 -0.00009 0.00000 -0.01094 -0.01088 1.72828 A3 2.87412 0.00003 0.00000 0.01200 0.01167 2.88579 A4 1.65676 0.00004 0.00000 -0.00723 -0.00716 1.64960 A5 1.73256 -0.00008 0.00000 -0.00542 -0.00538 1.72718 A6 2.87713 0.00004 0.00000 0.00930 0.00910 2.88623 A7 2.20394 -0.00002 0.00000 -0.00210 -0.00195 2.20199 A8 1.97212 0.00000 0.00000 0.00146 0.00138 1.97350 A9 2.10711 0.00002 0.00000 0.00063 0.00055 2.10766 A10 2.14170 0.00002 0.00000 -0.00140 -0.00145 2.14025 A11 2.12056 -0.00003 0.00000 0.00118 0.00120 2.12177 A12 2.02092 0.00001 0.00000 0.00021 0.00024 2.02116 A13 2.14207 0.00000 0.00000 -0.00183 -0.00187 2.14020 A14 2.02066 0.00002 0.00000 0.00045 0.00047 2.02112 A15 2.12045 -0.00002 0.00000 0.00138 0.00140 2.12185 A16 2.20507 -0.00004 0.00000 -0.00317 -0.00303 2.20204 A17 1.97178 0.00001 0.00000 0.00185 0.00177 1.97355 A18 2.10632 0.00004 0.00000 0.00131 0.00124 2.10756 A19 2.54706 0.00000 0.00000 -0.01045 -0.01028 2.53678 A20 1.97397 0.00007 0.00000 0.00447 0.00412 1.97810 A21 1.76195 -0.00007 0.00000 0.00603 0.00621 1.76816 A22 2.55208 0.00000 0.00000 -0.01432 -0.01414 2.53794 A23 1.96953 0.00008 0.00000 0.00838 0.00802 1.97755 A24 1.76140 -0.00008 0.00000 0.00597 0.00615 1.76755 A25 1.72313 -0.00004 0.00000 0.00302 0.00308 1.72621 A26 1.90592 0.00001 0.00000 -0.00141 -0.00136 1.90456 A27 1.88099 0.00001 0.00000 -0.00041 -0.00050 1.88049 A28 1.87626 0.00001 0.00000 0.00301 0.00290 1.87916 A29 1.90464 0.00000 0.00000 -0.00084 -0.00075 1.90389 A30 2.12963 0.00000 0.00000 -0.00225 -0.00224 2.12739 D1 0.95363 0.00002 0.00000 0.01574 0.01520 0.96883 D2 -2.28086 0.00003 0.00000 0.00844 0.00831 -2.27255 D3 -2.27606 0.00002 0.00000 0.00466 0.00483 -2.27123 D4 0.77264 0.00003 0.00000 -0.00264 -0.00206 0.77058 D5 -0.64104 0.00005 0.00000 -0.00638 -0.00604 -0.64709 D6 2.49484 0.00004 0.00000 -0.00919 -0.00906 2.48578 D7 2.83495 0.00009 0.00000 0.05307 0.05338 2.88834 D8 -0.31235 0.00007 0.00000 0.05026 0.05037 -0.26198 D9 2.65913 0.00000 0.00000 -0.01622 -0.01622 2.64291 D10 -0.50988 -0.00009 0.00000 -0.01199 -0.01220 -0.52208 D11 -0.82060 -0.00003 0.00000 -0.07589 -0.07581 -0.89642 D12 2.29357 -0.00012 0.00000 -0.07166 -0.07180 2.22178 D13 -0.64043 0.00005 0.00000 -0.00664 -0.00629 -0.64671 D14 2.49501 0.00003 0.00000 -0.00899 -0.00884 2.48617 D15 2.85901 0.00008 0.00000 0.03580 0.03606 2.89507 D16 -0.28874 0.00006 0.00000 0.03346 0.03351 -0.25523 D17 2.63224 -0.00001 0.00000 0.00783 0.00779 2.64003 D18 -0.53492 -0.00009 0.00000 0.01018 0.00990 -0.52501 D19 -0.87075 -0.00003 0.00000 -0.03498 -0.03491 -0.90566 D20 2.24529 -0.00010 0.00000 -0.03263 -0.03280 2.21249 D21 -0.01537 0.00000 0.00000 -0.00488 -0.00494 -0.02031 D22 3.12298 -0.00001 0.00000 -0.00607 -0.00624 3.11674 D23 3.13281 0.00002 0.00000 -0.00237 -0.00221 3.13060 D24 -0.01203 0.00001 0.00000 -0.00355 -0.00351 -0.01554 D25 0.67341 -0.00001 0.00000 0.02041 0.02017 0.69358 D26 -2.46514 0.00000 0.00000 0.02171 0.02160 -2.44355 D27 -2.46511 0.00000 0.00000 0.02154 0.02140 -2.44371 D28 0.67952 0.00002 0.00000 0.02284 0.02283 0.70235 D29 -0.01433 0.00001 0.00000 -0.00549 -0.00553 -0.01985 D30 3.13338 0.00002 0.00000 -0.00248 -0.00230 3.13108 D31 3.12406 -0.00001 0.00000 -0.00686 -0.00703 3.11702 D32 -0.01142 0.00001 0.00000 -0.00385 -0.00381 -0.01523 D33 0.31616 0.00005 0.00000 0.02072 0.02089 0.33705 D34 2.27205 0.00004 0.00000 0.02492 0.02502 2.29707 D35 -1.66326 0.00006 0.00000 0.02050 0.02059 -1.64267 D36 -2.84108 0.00000 0.00000 0.02287 0.02297 -2.81811 D37 -0.88518 -0.00001 0.00000 0.02707 0.02709 -0.85809 D38 1.46269 0.00001 0.00000 0.02265 0.02267 1.48536 D39 0.35681 0.00003 0.00000 -0.01494 -0.01478 0.34203 D40 -1.62256 0.00004 0.00000 -0.01555 -0.01545 -1.63802 D41 2.31752 0.00002 0.00000 -0.01432 -0.01422 2.30330 D42 -2.79926 -0.00001 0.00000 -0.01393 -0.01388 -2.81313 D43 1.50456 -0.00001 0.00000 -0.01454 -0.01455 1.49001 D44 -0.83855 -0.00002 0.00000 -0.01332 -0.01331 -0.85186 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.055704 0.001800 NO RMS Displacement 0.014444 0.001200 NO Predicted change in Energy=-1.846240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902493 1.886299 0.164538 2 6 0 -0.905295 -0.584965 -0.166939 3 6 0 0.343579 -0.783380 0.464732 4 6 0 1.407042 0.032266 0.390874 5 6 0 1.405448 1.265864 -0.407533 6 6 0 0.342581 2.082837 -0.474981 7 6 0 -2.038598 2.018930 0.652241 8 6 0 -2.045334 -0.714818 -0.645818 9 1 0 0.382061 -1.706580 1.064986 10 1 0 2.331711 -0.183674 0.930263 11 1 0 2.327075 1.480495 -0.952538 12 1 0 0.378558 3.005760 -1.075835 13 1 0 -2.652170 2.602009 1.300678 14 1 0 -2.665680 -1.294432 -1.290761 15 16 0 -3.336474 0.652412 0.011056 16 8 0 -4.028677 0.091876 1.142332 17 8 0 -4.042733 1.211089 -1.112398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.493397 0.000000 3 C 2.961418 1.413528 0.000000 4 C 2.970289 2.457444 1.342269 0.000000 5 C 2.457397 2.970351 2.467350 1.469429 0.000000 6 C 1.413444 2.961292 3.016333 2.467311 1.342267 7 C 1.243455 2.955621 3.682780 3.985923 3.681262 8 C 2.954415 1.243332 2.635322 3.681271 3.985947 9 H 3.920416 2.105456 1.101854 2.128049 3.471463 10 H 3.915507 3.441380 2.128153 1.092055 2.179179 11 H 3.441314 3.915546 3.326866 2.179125 1.092013 12 H 2.105424 3.920162 4.090495 3.471409 2.127997 13 H 2.205544 3.919474 4.597192 4.889634 4.600819 14 H 3.917112 2.205737 3.521160 4.601639 4.889713 15 S 2.733184 2.733754 3.976193 4.798936 4.799726 16 O 3.734844 3.453668 4.510193 5.487740 5.771486 17 O 3.456527 3.736739 5.070008 5.774903 5.493862 6 7 8 9 10 6 C 0.000000 7 C 2.635286 0.000000 8 C 3.682146 3.026281 0.000000 9 H 4.090566 4.461992 3.130924 0.000000 10 H 3.326924 4.901873 4.682378 2.477604 0.000000 11 H 2.128166 4.682342 4.902186 4.243928 2.512851 12 H 1.101865 3.130930 4.461262 5.175835 4.244023 13 H 3.520091 1.066266 3.893384 5.275040 5.721565 14 H 4.595768 3.891896 1.066177 3.874033 5.580380 15 S 3.977159 1.990721 1.991945 4.528036 5.802784 16 O 5.068287 2.813208 2.789604 4.763931 6.369885 17 O 4.516329 2.789824 2.813613 5.729974 6.837497 11 12 13 14 15 11 H 0.000000 12 H 2.477570 0.000000 13 H 5.579216 3.872485 0.000000 14 H 5.722081 5.273066 4.679529 0.000000 15 S 5.804310 4.530015 2.435637 2.436164 0.000000 16 O 6.834642 5.730157 2.867161 3.114411 1.439837 17 O 6.377506 4.771791 3.113080 2.864563 1.439817 16 17 16 O 0.000000 17 O 2.517269 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 -0.633461 1.193251 -0.360605 2 6 0 -0.633466 -1.192645 0.363635 3 6 0 -1.879819 -1.490096 -0.233180 4 6 0 -2.943108 -0.673283 -0.295792 5 6 0 -2.944118 0.672570 0.294038 6 6 0 -1.881068 1.489869 0.233801 7 6 0 0.504736 1.245908 -0.858514 8 6 0 0.504498 -1.243759 0.861932 9 1 0 -1.916342 -2.497749 -0.677459 10 1 0 -3.865653 -0.973172 -0.797350 11 1 0 -3.867876 0.971891 0.793608 12 1 0 -1.919006 2.497338 0.678406 13 1 0 1.121333 1.717286 -1.589632 14 1 0 1.121825 -1.712158 1.594219 15 16 0 1.799147 0.000291 -0.000663 16 8 0 2.495719 -0.734660 -1.024267 17 8 0 2.501056 0.732286 1.021384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1217428 0.7054523 0.6130070 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 315.0203941259 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001239 0.000577 -0.000122 Ang= 0.16 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) = 0.130439438939 A.U. after 19 cycles NFock= 18 Conv=0.72D-08 -V/T= 1.0040 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=3.88D-01 Max=7.12D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=7.17D-02 Max=4.86D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=1.90D-02 Max=2.65D-01 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=6.64D-03 Max=8.25D-02 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=1.77D-03 Max=1.85D-02 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=6.52D-04 Max=6.63D-03 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=1.25D-04 Max=1.06D-03 NDo= 54 LinEq1: Iter= 7 NonCon= 54 RMS=2.61D-05 Max=3.45D-04 NDo= 54 LinEq1: Iter= 8 NonCon= 54 RMS=6.20D-06 Max=6.60D-05 NDo= 54 LinEq1: Iter= 9 NonCon= 52 RMS=1.75D-06 Max=2.52D-05 NDo= 54 LinEq1: Iter= 10 NonCon= 26 RMS=5.09D-07 Max=7.05D-06 NDo= 54 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=8.47D-07 NDo= 54 LinEq1: Iter= 12 NonCon= 2 RMS=1.70D-08 Max=1.52D-07 NDo= 54 LinEq1: Iter= 13 NonCon= 0 RMS=5.36D-09 Max=5.13D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 115.17 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. Calling FoFJK, ICntrl= 100127 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 0.000197745 0.000078803 0.000051870 2 6 0.000178845 -0.000056719 -0.000008629 3 6 -0.000061484 0.000013650 0.000021150 4 6 -0.000009740 -0.000013648 0.000014287 5 6 -0.000006629 0.000007924 -0.000012838 6 6 -0.000064174 -0.000015758 -0.000051867 7 6 -0.000100056 -0.000048130 -0.000009046 8 6 -0.000083762 0.000023529 0.000000156 9 1 -0.000000619 -0.000005777 -0.000003548 10 1 -0.000001818 -0.000003683 -0.000000135 11 1 0.000000332 0.000004788 -0.000000733 12 1 0.000001218 0.000008526 0.000004761 13 1 -0.000007579 -0.000007561 -0.000006241 14 1 -0.000005927 0.000008661 0.000000571 15 16 -0.000044173 0.000002629 0.000002894 16 8 0.000003647 0.000005735 -0.000001374 17 8 0.000004173 -0.000002969 -0.000001277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197745 RMS 0.000048097 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100748 RMS 0.000018381 Search for a saddle point. Step number 19 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07082 0.00030 0.00099 0.00125 0.00551 Eigenvalues --- 0.00555 0.00706 0.01064 0.01131 0.01266 Eigenvalues --- 0.01388 0.02062 0.02116 0.02836 0.02922 Eigenvalues --- 0.03690 0.04072 0.05210 0.06865 0.07758 Eigenvalues --- 0.08398 0.08705 0.10351 0.10774 0.10837 Eigenvalues --- 0.10967 0.10986 0.11202 0.11609 0.13096 Eigenvalues --- 0.25975 0.25978 0.26686 0.26899 0.26925 Eigenvalues --- 0.27565 0.39369 0.43497 0.46776 0.47350 Eigenvalues --- 0.50763 0.67791 0.70810 0.96416 1.00751 Eigenvectors required to have negative eigenvalues: R1 R14 R16 A19 A22 1 -0.53546 -0.46498 -0.46431 -0.21111 -0.21094 A21 A24 D4 A1 A4 1 0.18815 0.18761 -0.09604 0.08972 0.08931 RFO step: Lambda0=3.934605003D-10 Lambda=-1.06254877D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00241798 RMS(Int)= 0.00001249 Iteration 2 RMS(Cart)= 0.00001275 RMS(Int)= 0.00000597 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71184 0.00001 0.00000 0.00446 0.00445 4.71629 R2 2.67102 -0.00004 0.00000 -0.00027 -0.00027 2.67075 R3 2.34979 0.00010 0.00000 0.00021 0.00021 2.35000 R4 2.67118 -0.00006 0.00000 -0.00042 -0.00041 2.67077 R5 2.34956 0.00009 0.00000 0.00043 0.00042 2.34998 R6 2.53652 0.00000 0.00000 0.00005 0.00005 2.53657 R7 2.08220 0.00000 0.00000 -0.00001 -0.00001 2.08219 R8 2.77682 0.00003 0.00000 0.00029 0.00028 2.77710 R9 2.06368 0.00000 0.00000 -0.00009 -0.00009 2.06359 R10 2.53652 0.00000 0.00000 0.00005 0.00005 2.53657 R11 2.06361 0.00000 0.00000 -0.00002 -0.00002 2.06358 R12 2.08222 0.00000 0.00000 -0.00003 -0.00003 2.08219 R13 2.01495 0.00000 0.00000 0.00023 0.00023 2.01518 R14 3.76192 0.00001 0.00000 -0.00166 -0.00166 3.76026 R15 2.01478 0.00000 0.00000 0.00038 0.00038 2.01516 R16 3.76423 0.00001 0.00000 -0.00378 -0.00377 3.76046 R17 2.72090 -0.00001 0.00000 0.00007 0.00007 2.72097 R18 2.72086 0.00000 0.00000 0.00011 0.00011 2.72097 A1 1.64953 0.00001 0.00000 -0.00114 -0.00113 1.64840 A2 1.72828 -0.00002 0.00000 -0.00219 -0.00219 1.72609 A3 2.88579 0.00001 0.00000 0.00225 0.00224 2.88803 A4 1.64960 0.00001 0.00000 -0.00120 -0.00120 1.64840 A5 1.72718 -0.00001 0.00000 -0.00115 -0.00115 1.72603 A6 2.88623 0.00000 0.00000 0.00183 0.00182 2.88805 A7 2.20199 -0.00001 0.00000 -0.00047 -0.00046 2.20153 A8 1.97350 0.00000 0.00000 0.00034 0.00034 1.97384 A9 2.10766 0.00001 0.00000 0.00012 0.00012 2.10778 A10 2.14025 0.00000 0.00000 -0.00030 -0.00030 2.13995 A11 2.12177 -0.00001 0.00000 0.00025 0.00026 2.12202 A12 2.02116 0.00000 0.00000 0.00004 0.00004 2.02120 A13 2.14020 0.00000 0.00000 -0.00025 -0.00025 2.13995 A14 2.02112 0.00000 0.00000 0.00007 0.00007 2.02120 A15 2.12185 -0.00001 0.00000 0.00018 0.00018 2.12203 A16 2.20204 -0.00001 0.00000 -0.00052 -0.00051 2.20153 A17 1.97355 0.00000 0.00000 0.00030 0.00029 1.97385 A18 2.10756 0.00001 0.00000 0.00022 0.00021 2.10777 A19 2.53678 0.00000 0.00000 -0.00181 -0.00180 2.53498 A20 1.97810 0.00002 0.00000 0.00096 0.00095 1.97904 A21 1.76816 -0.00002 0.00000 0.00085 0.00086 1.76902 A22 2.53794 0.00000 0.00000 -0.00286 -0.00286 2.53508 A23 1.97755 0.00001 0.00000 0.00146 0.00145 1.97901 A24 1.76755 -0.00002 0.00000 0.00141 0.00141 1.76896 A25 1.72621 -0.00001 0.00000 0.00049 0.00049 1.72669 A26 1.90456 0.00000 0.00000 -0.00050 -0.00050 1.90407 A27 1.88049 0.00000 0.00000 -0.00035 -0.00036 1.88013 A28 1.87916 0.00000 0.00000 0.00086 0.00086 1.88002 A29 1.90389 0.00000 0.00000 0.00011 0.00011 1.90400 A30 2.12739 0.00000 0.00000 -0.00042 -0.00042 2.12697 D1 0.96883 0.00000 0.00000 0.00279 0.00277 0.97160 D2 -2.27255 0.00000 0.00000 0.00193 0.00192 -2.27063 D3 -2.27123 0.00000 0.00000 0.00066 0.00067 -2.27055 D4 0.77058 0.00001 0.00000 -0.00019 -0.00017 0.77040 D5 -0.64709 0.00001 0.00000 -0.00091 -0.00090 -0.64799 D6 2.48578 0.00001 0.00000 -0.00138 -0.00137 2.48441 D7 2.88834 0.00002 0.00000 0.01175 0.01176 2.90010 D8 -0.26198 0.00001 0.00000 0.01128 0.01129 -0.25069 D9 2.64291 0.00000 0.00000 -0.00205 -0.00205 2.64086 D10 -0.52208 -0.00002 0.00000 -0.00179 -0.00180 -0.52387 D11 -0.89642 0.00000 0.00000 -0.01474 -0.01474 -0.91116 D12 2.22178 -0.00002 0.00000 -0.01448 -0.01449 2.20729 D13 -0.64671 0.00001 0.00000 -0.00125 -0.00124 -0.64795 D14 2.48617 0.00001 0.00000 -0.00174 -0.00173 2.48444 D15 2.89507 0.00001 0.00000 0.00540 0.00541 2.90048 D16 -0.25523 0.00001 0.00000 0.00492 0.00492 -0.25031 D17 2.64003 -0.00001 0.00000 0.00070 0.00070 2.64073 D18 -0.52501 -0.00002 0.00000 0.00101 0.00100 -0.52402 D19 -0.90566 0.00000 0.00000 -0.00599 -0.00599 -0.91165 D20 2.21249 -0.00002 0.00000 -0.00569 -0.00569 2.20679 D21 -0.02031 0.00000 0.00000 -0.00076 -0.00076 -0.02107 D22 3.11674 0.00000 0.00000 -0.00103 -0.00103 3.11570 D23 3.13060 0.00000 0.00000 -0.00024 -0.00023 3.13037 D24 -0.01554 0.00000 0.00000 -0.00051 -0.00051 -0.01604 D25 0.69358 0.00000 0.00000 0.00374 0.00373 0.69731 D26 -2.44355 0.00000 0.00000 0.00385 0.00385 -2.43970 D27 -2.44371 0.00000 0.00000 0.00399 0.00399 -2.43972 D28 0.70235 0.00000 0.00000 0.00410 0.00410 0.70645 D29 -0.01985 0.00000 0.00000 -0.00118 -0.00118 -0.02103 D30 3.13108 0.00000 0.00000 -0.00068 -0.00067 3.13041 D31 3.11702 0.00000 0.00000 -0.00129 -0.00130 3.11572 D32 -0.01523 0.00000 0.00000 -0.00079 -0.00079 -0.01602 D33 0.33705 0.00001 0.00000 0.00307 0.00308 0.34013 D34 2.29707 0.00001 0.00000 0.00408 0.00409 2.30116 D35 -1.64267 0.00001 0.00000 0.00286 0.00286 -1.63980 D36 -2.81811 0.00000 0.00000 0.00318 0.00319 -2.81492 D37 -0.85809 0.00000 0.00000 0.00419 0.00419 -0.85390 D38 1.48536 0.00000 0.00000 0.00297 0.00297 1.48833 D39 0.34203 0.00001 0.00000 -0.00165 -0.00165 0.34038 D40 -1.63802 0.00001 0.00000 -0.00158 -0.00157 -1.63959 D41 2.30330 0.00000 0.00000 -0.00180 -0.00179 2.30151 D42 -2.81313 0.00000 0.00000 -0.00154 -0.00154 -2.81467 D43 1.49001 0.00000 0.00000 -0.00146 -0.00146 1.48854 D44 -0.85186 0.00000 0.00000 -0.00168 -0.00168 -0.85354 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.008607 0.001800 NO RMS Displacement 0.002429 0.001200 NO Predicted change in Energy=-5.310768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901727 1.887438 0.166856 2 6 0 -0.904852 -0.585904 -0.166829 3 6 0 0.343518 -0.783372 0.465644 4 6 0 1.406491 0.032913 0.391311 5 6 0 1.404269 1.265242 -0.409326 6 6 0 0.341935 2.083071 -0.475367 7 6 0 -2.038288 2.017165 0.654564 8 6 0 -2.045418 -0.713896 -0.645532 9 1 0 0.382107 -1.705693 1.067228 10 1 0 2.330858 -0.181122 0.931875 11 1 0 2.324695 1.477921 -0.957093 12 1 0 0.377165 3.005321 -1.077269 13 1 0 -2.651350 2.598557 1.305191 14 1 0 -2.664542 -1.294224 -1.291339 15 16 0 -3.335071 0.652580 0.009782 16 8 0 -4.030389 0.092679 1.139511 17 8 0 -4.038801 1.213311 -1.114310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.495752 0.000000 3 C 2.961948 1.413309 0.000000 4 C 2.969431 2.456982 1.342295 0.000000 5 C 2.456976 2.969442 2.467303 1.469579 0.000000 6 C 1.413301 2.961942 3.016952 2.467298 1.342296 7 C 1.243567 2.955560 3.681263 3.984102 3.680822 8 C 2.955493 1.243556 2.635632 3.680821 3.984109 9 H 3.920395 2.105490 1.101849 2.128140 3.471525 10 H 3.913285 3.441048 2.128284 1.092005 2.179303 11 H 3.441042 3.913294 3.326062 2.179298 1.092001 12 H 2.105487 3.920379 4.090954 3.471520 2.128137 13 H 2.205147 3.918915 4.594727 4.887104 4.600580 14 H 3.918778 2.205164 3.520850 4.600643 4.887129 15 S 2.733259 2.733313 3.975146 4.797079 4.797119 16 O 3.735738 3.454849 4.511389 5.488447 5.771422 17 O 3.455006 3.735845 5.068305 5.771607 5.488780 6 7 8 9 10 6 C 0.000000 7 C 2.635631 0.000000 8 C 3.681227 3.024730 0.000000 9 H 4.090960 4.459628 3.132106 0.000000 10 H 3.326066 4.898858 4.682291 2.477956 0.000000 11 H 2.128287 4.682291 4.898880 4.243457 2.514093 12 H 1.101850 3.132110 4.459583 5.176152 4.243466 13 H 3.520776 1.066385 3.891634 5.271154 5.717375 14 H 4.594653 3.891533 1.066378 3.874818 5.579937 15 S 3.975179 1.989844 1.989949 4.527368 5.800695 16 O 5.068206 2.811990 2.788736 4.765448 6.370521 17 O 4.511716 2.788753 2.812019 5.729234 6.834023 11 12 13 14 15 11 H 0.000000 12 H 2.477957 0.000000 13 H 5.579855 3.874722 0.000000 14 H 5.717429 5.271043 4.679304 0.000000 15 S 5.800775 4.527445 2.435649 2.435687 0.000000 16 O 6.833867 5.729235 2.865070 3.114172 1.439876 17 O 6.370936 4.765860 3.114147 2.864901 1.439874 16 17 16 O 0.000000 17 O 2.517061 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 -0.633692 1.193705 -0.363635 2 6 0 -0.633697 -1.193681 0.363804 3 6 0 -1.879693 -1.490271 -0.233668 4 6 0 -2.942356 -0.672578 -0.295975 5 6 0 -2.942409 0.672551 0.295878 6 6 0 -1.879749 1.490259 0.233707 7 6 0 0.504889 1.243147 -0.861277 8 6 0 0.504868 -1.243047 0.861461 9 1 0 -1.916569 -2.497392 -0.679109 10 1 0 -3.864727 -0.970753 -0.798764 11 1 0 -3.864845 0.970698 0.798555 12 1 0 -1.916692 2.497367 0.679175 13 1 0 1.120950 1.712187 -1.594521 14 1 0 1.121002 -1.711914 1.594745 15 16 0 1.798107 0.000029 -0.000044 16 8 0 2.497492 -0.734465 -1.022112 17 8 0 2.497783 0.734320 1.021969 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1214358 0.7058814 0.6134112 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 315.0491202974 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000261 0.000089 -0.000017 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) = 0.130438894610 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 1.0040 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=3.88D-01 Max=7.13D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=7.17D-02 Max=4.86D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=1.91D-02 Max=2.68D-01 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=6.67D-03 Max=8.19D-02 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=1.78D-03 Max=1.86D-02 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=6.52D-04 Max=6.63D-03 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=1.24D-04 Max=1.05D-03 NDo= 54 LinEq1: Iter= 7 NonCon= 54 RMS=2.56D-05 Max=3.50D-04 NDo= 54 LinEq1: Iter= 8 NonCon= 54 RMS=5.53D-06 Max=7.25D-05 NDo= 54 LinEq1: Iter= 9 NonCon= 52 RMS=1.26D-06 Max=1.20D-05 NDo= 54 LinEq1: Iter= 10 NonCon= 23 RMS=1.99D-07 Max=1.70D-06 NDo= 54 LinEq1: Iter= 11 NonCon= 3 RMS=4.62D-08 Max=8.37D-07 NDo= 54 LinEq1: Iter= 12 NonCon= 1 RMS=1.09D-08 Max=1.32D-07 NDo= 54 LinEq1: Iter= 13 NonCon= 0 RMS=1.81D-09 Max=1.24D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 115.40 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. Calling FoFJK, ICntrl= 100127 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 0.000006548 0.000003112 0.000001175 2 6 0.000006958 -0.000001942 0.000000849 3 6 -0.000002456 0.000000548 0.000000438 4 6 -0.000000137 -0.000000363 0.000000562 5 6 -0.000000359 -0.000000034 -0.000000290 6 6 -0.000002108 -0.000000490 -0.000001703 7 6 -0.000003055 -0.000001852 0.000000073 8 6 -0.000003485 0.000000861 -0.000000632 9 1 -0.000000069 -0.000000225 -0.000000127 10 1 -0.000000100 -0.000000085 -0.000000068 11 1 0.000000085 0.000000217 -0.000000087 12 1 -0.000000016 0.000000299 0.000000111 13 1 -0.000000290 -0.000000369 -0.000000217 14 1 -0.000000210 0.000000439 -0.000000063 15 16 -0.000001812 -0.000000727 0.000000188 16 8 0.000000281 0.000000569 -0.000000202 17 8 0.000000224 0.000000042 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006958 RMS 0.000001731 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003998 RMS 0.000000707 Search for a saddle point. Step number 20 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07049 0.00029 0.00094 0.00124 0.00535 Eigenvalues --- 0.00556 0.00707 0.01068 0.01126 0.01266 Eigenvalues --- 0.01390 0.02061 0.02115 0.02839 0.02921 Eigenvalues --- 0.03703 0.04094 0.05228 0.06877 0.07760 Eigenvalues --- 0.08397 0.08711 0.10347 0.10787 0.10836 Eigenvalues --- 0.10969 0.10985 0.11213 0.11617 0.13091 Eigenvalues --- 0.25977 0.25977 0.26688 0.26897 0.26922 Eigenvalues --- 0.27563 0.39351 0.43510 0.46791 0.47342 Eigenvalues --- 0.50758 0.67770 0.70784 0.96304 1.00662 Eigenvectors required to have negative eigenvalues: R1 R14 R16 A19 A22 1 -0.53444 -0.46493 -0.46490 -0.21169 -0.21168 A21 A24 D4 A1 A4 1 0.18806 0.18802 -0.09661 0.08925 0.08923 RFO step: Lambda0=7.180991912D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011673 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71629 0.00000 0.00000 0.00016 0.00016 4.71644 R2 2.67075 0.00000 0.00000 -0.00001 -0.00001 2.67075 R3 2.35000 0.00000 0.00000 0.00000 0.00000 2.35000 R4 2.67077 0.00000 0.00000 -0.00002 -0.00002 2.67075 R5 2.34998 0.00000 0.00000 0.00002 0.00002 2.35000 R6 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R7 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 R8 2.77710 0.00000 0.00000 0.00001 0.00001 2.77711 R9 2.06359 0.00000 0.00000 -0.00001 -0.00001 2.06358 R10 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R11 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R12 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 R13 2.01518 0.00000 0.00000 0.00000 0.00000 2.01518 R14 3.76026 0.00000 0.00000 -0.00001 -0.00001 3.76025 R15 2.01516 0.00000 0.00000 0.00002 0.00002 2.01518 R16 3.76046 0.00000 0.00000 -0.00020 -0.00020 3.76025 R17 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R18 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 A1 1.64840 0.00000 0.00000 -0.00004 -0.00004 1.64836 A2 1.72609 0.00000 0.00000 -0.00010 -0.00010 1.72600 A3 2.88803 0.00000 0.00000 0.00009 0.00009 2.88812 A4 1.64840 0.00000 0.00000 -0.00004 -0.00004 1.64836 A5 1.72603 0.00000 0.00000 -0.00004 -0.00004 1.72600 A6 2.88805 0.00000 0.00000 0.00007 0.00007 2.88812 A7 2.20153 0.00000 0.00000 -0.00002 -0.00002 2.20151 A8 1.97384 0.00000 0.00000 0.00002 0.00002 1.97386 A9 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A10 2.13995 0.00000 0.00000 -0.00002 -0.00002 2.13994 A11 2.12202 0.00000 0.00000 0.00001 0.00001 2.12203 A12 2.02120 0.00000 0.00000 0.00000 0.00000 2.02120 A13 2.13995 0.00000 0.00000 -0.00001 -0.00001 2.13994 A14 2.02120 0.00000 0.00000 0.00000 0.00000 2.02120 A15 2.12203 0.00000 0.00000 0.00000 0.00000 2.12204 A16 2.20153 0.00000 0.00000 -0.00002 -0.00002 2.20151 A17 1.97385 0.00000 0.00000 0.00001 0.00001 1.97386 A18 2.10777 0.00000 0.00000 0.00001 0.00001 2.10778 A19 2.53498 0.00000 0.00000 -0.00004 -0.00004 2.53494 A20 1.97904 0.00000 0.00000 0.00002 0.00002 1.97907 A21 1.76902 0.00000 0.00000 0.00002 0.00002 1.76903 A22 2.53508 0.00000 0.00000 -0.00014 -0.00014 2.53494 A23 1.97901 0.00000 0.00000 0.00006 0.00006 1.97907 A24 1.76896 0.00000 0.00000 0.00008 0.00008 1.76903 A25 1.72669 0.00000 0.00000 0.00002 0.00002 1.72671 A26 1.90407 0.00000 0.00000 -0.00004 -0.00004 1.90403 A27 1.88013 0.00000 0.00000 -0.00004 -0.00004 1.88009 A28 1.88002 0.00000 0.00000 0.00007 0.00007 1.88008 A29 1.90400 0.00000 0.00000 0.00002 0.00002 1.90403 A30 2.12697 0.00000 0.00000 -0.00002 -0.00002 2.12696 D1 0.97160 0.00000 0.00000 0.00011 0.00011 0.97171 D2 -2.27063 0.00000 0.00000 0.00010 0.00010 -2.27053 D3 -2.27055 0.00000 0.00000 0.00003 0.00003 -2.27053 D4 0.77040 0.00000 0.00000 0.00002 0.00002 0.77042 D5 -0.64799 0.00000 0.00000 -0.00003 -0.00003 -0.64801 D6 2.48441 0.00000 0.00000 -0.00005 -0.00005 2.48436 D7 2.90010 0.00000 0.00000 0.00049 0.00049 2.90059 D8 -0.25069 0.00000 0.00000 0.00047 0.00047 -0.25022 D9 2.64086 0.00000 0.00000 -0.00010 -0.00010 2.64076 D10 -0.52387 0.00000 0.00000 -0.00010 -0.00010 -0.52398 D11 -0.91116 0.00000 0.00000 -0.00062 -0.00062 -0.91177 D12 2.20729 0.00000 0.00000 -0.00061 -0.00061 2.20667 D13 -0.64795 0.00000 0.00000 -0.00006 -0.00006 -0.64801 D14 2.48444 0.00000 0.00000 -0.00008 -0.00008 2.48436 D15 2.90048 0.00000 0.00000 0.00011 0.00011 2.90059 D16 -0.25031 0.00000 0.00000 0.00009 0.00009 -0.25022 D17 2.64073 0.00000 0.00000 0.00003 0.00003 2.64076 D18 -0.52402 0.00000 0.00000 0.00004 0.00004 -0.52398 D19 -0.91165 0.00000 0.00000 -0.00014 -0.00014 -0.91178 D20 2.20679 0.00000 0.00000 -0.00013 -0.00013 2.20667 D21 -0.02107 0.00000 0.00000 -0.00002 -0.00002 -0.02109 D22 3.11570 0.00000 0.00000 -0.00003 -0.00003 3.11567 D23 3.13037 0.00000 0.00000 0.00000 0.00000 3.13037 D24 -0.01604 0.00000 0.00000 -0.00001 -0.00001 -0.01606 D25 0.69731 0.00000 0.00000 0.00014 0.00014 0.69746 D26 -2.43970 0.00000 0.00000 0.00014 0.00014 -2.43956 D27 -2.43972 0.00000 0.00000 0.00016 0.00016 -2.43956 D28 0.70645 0.00000 0.00000 0.00016 0.00016 0.70661 D29 -0.02103 0.00000 0.00000 -0.00006 -0.00006 -0.02109 D30 3.13041 0.00000 0.00000 -0.00004 -0.00004 3.13037 D31 3.11572 0.00000 0.00000 -0.00006 -0.00006 3.11567 D32 -0.01602 0.00000 0.00000 -0.00003 -0.00003 -0.01606 D33 0.34013 0.00000 0.00000 0.00016 0.00016 0.34029 D34 2.30116 0.00000 0.00000 0.00023 0.00023 2.30138 D35 -1.63980 0.00000 0.00000 0.00014 0.00014 -1.63966 D36 -2.81492 0.00000 0.00000 0.00016 0.00016 -2.81476 D37 -0.85390 0.00000 0.00000 0.00023 0.00023 -0.85367 D38 1.48833 0.00000 0.00000 0.00014 0.00014 1.48847 D39 0.34038 0.00000 0.00000 -0.00008 -0.00008 0.34030 D40 -1.63959 0.00000 0.00000 -0.00007 -0.00007 -1.63966 D41 2.30151 0.00000 0.00000 -0.00012 -0.00012 2.30139 D42 -2.81467 0.00000 0.00000 -0.00008 -0.00008 -2.81475 D43 1.48854 0.00000 0.00000 -0.00007 -0.00007 1.48848 D44 -0.85354 0.00000 0.00000 -0.00012 -0.00012 -0.85366 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000405 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-7.899160D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4958 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4133 -DE/DX = 0.0 ! ! R3 R(1,7) 1.2436 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4133 -DE/DX = 0.0 ! ! R5 R(2,8) 1.2436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3423 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1018 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4696 -DE/DX = 0.0 ! ! R9 R(4,10) 1.092 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3423 -DE/DX = 0.0 ! ! R11 R(5,11) 1.092 -DE/DX = 0.0 ! ! R12 R(6,12) 1.1018 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0664 -DE/DX = 0.0 ! ! R14 R(7,15) 1.9898 -DE/DX = 0.0 ! ! R15 R(8,14) 1.0664 -DE/DX = 0.0 ! ! R16 R(8,15) 1.9899 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4399 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4399 -DE/DX = 0.0 ! ! A1 A(2,1,6) 94.4464 -DE/DX = 0.0 ! ! A2 A(2,1,7) 98.8978 -DE/DX = 0.0 ! ! A3 A(6,1,7) 165.4719 -DE/DX = 0.0 ! ! A4 A(1,2,3) 94.4464 -DE/DX = 0.0 ! ! A5 A(1,2,8) 98.8945 -DE/DX = 0.0 ! ! A6 A(3,2,8) 165.4733 -DE/DX = 0.0 ! ! A7 A(2,3,4) 126.1385 -DE/DX = 0.0 ! ! A8 A(2,3,9) 113.0928 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.7667 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.6103 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.5829 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.8063 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.6099 -DE/DX = 0.0 ! ! A14 A(4,5,11) 115.8062 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.5834 -DE/DX = 0.0 ! ! A16 A(1,6,5) 126.1386 -DE/DX = 0.0 ! ! A17 A(1,6,12) 113.0931 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.7663 -DE/DX = 0.0 ! ! A19 A(1,7,13) 145.2437 -DE/DX = 0.0 ! ! A20 A(1,7,15) 113.3909 -DE/DX = 0.0 ! ! A21 A(13,7,15) 101.3572 -DE/DX = 0.0 ! ! A22 A(2,8,14) 145.2494 -DE/DX = 0.0 ! ! A23 A(2,8,15) 113.3886 -DE/DX = 0.0 ! ! A24 A(14,8,15) 101.3537 -DE/DX = 0.0 ! ! A25 A(7,15,8) 98.9323 -DE/DX = 0.0 ! ! A26 A(7,15,16) 109.0949 -DE/DX = 0.0 ! ! A27 A(7,15,17) 107.7235 -DE/DX = 0.0 ! ! A28 A(8,15,16) 107.7171 -DE/DX = 0.0 ! ! A29 A(8,15,17) 109.0913 -DE/DX = 0.0 ! ! A30 A(16,15,17) 121.8667 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 55.6687 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -130.0973 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -130.0932 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 44.1408 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -37.1269 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 142.3461 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 166.1635 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -14.3635 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 151.3104 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -30.0158 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) -52.2055 -DE/DX = 0.0 ! ! D12 D(6,1,7,15) 126.4683 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -37.1251 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 142.3479 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 166.1855 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -14.3415 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) 151.3026 -DE/DX = 0.0 ! ! D18 D(1,2,8,15) -30.024 -DE/DX = 0.0 ! ! D19 D(3,2,8,14) -52.2335 -DE/DX = 0.0 ! ! D20 D(3,2,8,15) 126.4399 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -1.2073 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 178.5166 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) 179.3569 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.9193 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 39.9532 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) -139.7846 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) -139.7855 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) 40.4767 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -1.205 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) 179.3592 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) 178.5178 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) -0.918 -DE/DX = 0.0 ! ! D33 D(1,7,15,8) 19.488 -DE/DX = 0.0 ! ! D34 D(1,7,15,16) 131.8465 -DE/DX = 0.0 ! ! D35 D(1,7,15,17) -93.9539 -DE/DX = 0.0 ! ! D36 D(13,7,15,8) -161.2831 -DE/DX = 0.0 ! ! D37 D(13,7,15,16) -48.9246 -DE/DX = 0.0 ! ! D38 D(13,7,15,17) 85.275 -DE/DX = 0.0 ! ! D39 D(2,8,15,7) 19.5024 -DE/DX = 0.0 ! ! D40 D(2,8,15,16) -93.9415 -DE/DX = 0.0 ! ! D41 D(2,8,15,17) 131.8668 -DE/DX = 0.0 ! ! D42 D(14,8,15,7) -161.2688 -DE/DX = 0.0 ! ! D43 D(14,8,15,16) 85.2873 -DE/DX = 0.0 ! ! D44 D(14,8,15,17) -48.9044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901727 1.887438 0.166856 2 6 0 -0.904852 -0.585904 -0.166829 3 6 0 0.343518 -0.783372 0.465644 4 6 0 1.406491 0.032913 0.391311 5 6 0 1.404269 1.265242 -0.409326 6 6 0 0.341935 2.083071 -0.475367 7 6 0 -2.038288 2.017165 0.654564 8 6 0 -2.045418 -0.713896 -0.645532 9 1 0 0.382107 -1.705693 1.067228 10 1 0 2.330858 -0.181122 0.931875 11 1 0 2.324695 1.477921 -0.957093 12 1 0 0.377165 3.005321 -1.077269 13 1 0 -2.651350 2.598557 1.305191 14 1 0 -2.664542 -1.294224 -1.291339 15 16 0 -3.335071 0.652580 0.009782 16 8 0 -4.030389 0.092679 1.139511 17 8 0 -4.038801 1.213311 -1.114310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.495752 0.000000 3 C 2.961948 1.413309 0.000000 4 C 2.969431 2.456982 1.342295 0.000000 5 C 2.456976 2.969442 2.467303 1.469579 0.000000 6 C 1.413301 2.961942 3.016952 2.467298 1.342296 7 C 1.243567 2.955560 3.681263 3.984102 3.680822 8 C 2.955493 1.243556 2.635632 3.680821 3.984109 9 H 3.920395 2.105490 1.101849 2.128140 3.471525 10 H 3.913285 3.441048 2.128284 1.092005 2.179303 11 H 3.441042 3.913294 3.326062 2.179298 1.092001 12 H 2.105487 3.920379 4.090954 3.471520 2.128137 13 H 2.205147 3.918915 4.594727 4.887104 4.600580 14 H 3.918778 2.205164 3.520850 4.600643 4.887129 15 S 2.733259 2.733313 3.975146 4.797079 4.797119 16 O 3.735738 3.454849 4.511389 5.488447 5.771422 17 O 3.455006 3.735845 5.068305 5.771607 5.488780 6 7 8 9 10 6 C 0.000000 7 C 2.635631 0.000000 8 C 3.681227 3.024730 0.000000 9 H 4.090960 4.459628 3.132106 0.000000 10 H 3.326066 4.898858 4.682291 2.477956 0.000000 11 H 2.128287 4.682291 4.898880 4.243457 2.514093 12 H 1.101850 3.132110 4.459583 5.176152 4.243466 13 H 3.520776 1.066385 3.891634 5.271154 5.717375 14 H 4.594653 3.891533 1.066378 3.874818 5.579937 15 S 3.975179 1.989844 1.989949 4.527368 5.800695 16 O 5.068206 2.811990 2.788736 4.765448 6.370521 17 O 4.511716 2.788753 2.812019 5.729234 6.834023 11 12 13 14 15 11 H 0.000000 12 H 2.477957 0.000000 13 H 5.579855 3.874722 0.000000 14 H 5.717429 5.271043 4.679304 0.000000 15 S 5.800775 4.527445 2.435649 2.435687 0.000000 16 O 6.833867 5.729235 2.865070 3.114172 1.439876 17 O 6.370936 4.765860 3.114147 2.864901 1.439874 16 17 16 O 0.000000 17 O 2.517061 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 -0.633692 1.193705 -0.363635 2 6 0 -0.633697 -1.193681 0.363804 3 6 0 -1.879693 -1.490271 -0.233668 4 6 0 -2.942356 -0.672578 -0.295975 5 6 0 -2.942409 0.672551 0.295878 6 6 0 -1.879749 1.490259 0.233707 7 6 0 0.504889 1.243147 -0.861277 8 6 0 0.504868 -1.243047 0.861461 9 1 0 -1.916569 -2.497392 -0.679109 10 1 0 -3.864727 -0.970753 -0.798764 11 1 0 -3.864845 0.970698 0.798555 12 1 0 -1.916692 2.497367 0.679175 13 1 0 1.120950 1.712187 -1.594521 14 1 0 1.121002 -1.711914 1.594745 15 16 0 1.798107 0.000029 -0.000044 16 8 0 2.497492 -0.734465 -1.022112 17 8 0 2.497783 0.734320 1.021969 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1214358 0.7058814 0.6134112 ********************************************************************** 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 -- -1.16752 -1.08528 -1.06181 -1.01265 -1.01119 Alpha occ. eigenvalues -- -0.96297 -0.86749 -0.78231 -0.74743 -0.69363 Alpha occ. eigenvalues -- -0.66262 -0.63914 -0.59972 -0.58119 -0.55596 Alpha occ. eigenvalues -- -0.55162 -0.53401 -0.52755 -0.48953 -0.47271 Alpha occ. eigenvalues -- -0.45816 -0.43537 -0.42928 -0.42249 -0.41072 Alpha occ. eigenvalues -- -0.39420 -0.39188 -0.28908 Alpha virt. eigenvalues -- -0.06806 -0.00664 0.00526 0.01372 0.03274 Alpha virt. eigenvalues -- 0.05341 0.07920 0.08575 0.11162 0.12154 Alpha virt. eigenvalues -- 0.13679 0.14575 0.16715 0.17395 0.18466 Alpha virt. eigenvalues -- 0.19053 0.19483 0.19600 0.20049 0.20216 Alpha virt. eigenvalues -- 0.21672 0.21710 0.29170 0.29291 0.29813 Alpha virt. eigenvalues -- 0.30813 0.33714 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16752 -1.08528 -1.06181 -1.01265 -1.01119 1 1 C 1S 0.04764 0.24741 0.02884 0.36329 -0.37359 2 1PX 0.04280 -0.08292 0.00776 0.18135 0.02263 3 1PY -0.01116 -0.01136 0.00710 -0.00585 -0.05908 4 1PZ -0.00445 0.03663 0.00620 -0.05663 -0.00844 5 2 C 1S 0.04764 0.24746 -0.02885 0.36524 0.37172 6 1PX 0.04280 -0.08291 -0.00779 0.18127 -0.02353 7 1PY 0.01116 0.01135 0.00709 0.00555 -0.05911 8 1PZ 0.00445 -0.03665 0.00619 0.05661 -0.00873 9 3 C 1S -0.00062 0.39146 -0.01840 -0.02493 0.41044 10 1PX 0.00834 -0.04670 -0.00590 0.14679 0.02224 11 1PY 0.00107 0.11365 -0.00019 -0.03667 0.01671 12 1PZ 0.00123 0.02300 -0.00146 0.03458 0.02562 13 4 C 1S -0.00525 0.43919 -0.00625 -0.22315 0.20264 14 1PX 0.00031 0.11038 -0.00379 0.00925 0.08971 15 1PY 0.00036 0.03539 0.00474 -0.03356 -0.14540 16 1PZ -0.00031 0.04583 0.00022 -0.01500 -0.01107 17 5 C 1S -0.00525 0.43916 0.00631 -0.22413 -0.20156 18 1PX 0.00031 0.11038 0.00379 0.00880 -0.08977 19 1PY -0.00037 -0.03541 0.00474 0.03285 -0.14556 20 1PZ 0.00031 -0.04582 0.00022 0.01495 -0.01115 21 6 C 1S -0.00062 0.39141 0.01844 -0.02697 -0.41036 22 1PX 0.00834 -0.04669 0.00588 0.14665 -0.02297 23 1PY -0.00107 -0.11364 -0.00021 0.03675 0.01653 24 1PZ -0.00123 -0.02300 -0.00146 -0.03443 0.02579 25 7 C 1S 0.11515 0.09447 0.01727 0.40223 -0.23987 26 1PX 0.03985 -0.06859 -0.00951 -0.13356 0.11548 27 1PY -0.04003 -0.01041 0.01379 -0.02156 -0.01685 28 1PZ 0.03059 0.03184 0.02645 0.07182 -0.04558 29 8 C 1S 0.11514 0.09450 -0.01729 0.40350 0.23780 30 1PX 0.03984 -0.06860 0.00952 -0.13418 -0.11480 31 1PY 0.04002 0.01041 0.01378 0.02146 -0.01697 32 1PZ -0.03060 -0.03186 0.02645 -0.07206 -0.04522 33 9 H 1S -0.00016 0.12536 -0.00784 -0.00173 0.17055 34 10 H 1S -0.00218 0.14406 -0.00206 -0.09558 0.07713 35 11 H 1S -0.00218 0.14405 0.00208 -0.09595 -0.07666 36 12 H 1S -0.00016 0.12534 0.00785 -0.00258 -0.17056 37 13 H 1S 0.05180 0.01862 -0.00160 0.12652 -0.07462 38 14 H 1S 0.05180 0.01862 0.00159 0.12691 0.07396 39 15 S 1S 0.64297 0.00360 0.00000 0.03780 -0.00011 40 1PX 0.18920 -0.04184 0.00006 -0.19553 0.00051 41 1PY -0.00003 -0.00001 0.27583 -0.00007 -0.03686 42 1PZ -0.00001 -0.00001 0.37758 0.00016 0.05306 43 1D 0 0.03025 -0.00317 -0.00001 -0.01560 0.00004 44 1D+1 0.00001 0.00000 0.07994 0.00000 0.00093 45 1D-1 0.07163 -0.00440 -0.00001 -0.02977 0.00008 46 1D+2 -0.00454 0.00160 0.00002 0.00412 -0.00001 47 1D-2 0.00000 0.00000 0.05651 0.00003 0.01181 48 16 O 1S 0.42076 -0.02463 -0.58754 -0.14594 -0.03682 49 1PX -0.11010 -0.00167 0.12111 -0.01292 0.00545 50 1PY 0.14159 -0.00594 -0.08858 -0.02729 -0.01496 51 1PZ 0.19683 -0.00800 -0.12404 -0.03704 0.00030 52 17 O 1S 0.42076 -0.02467 0.58754 -0.14569 0.03757 53 1PX -0.11015 -0.00166 -0.12115 -0.01295 -0.00539 54 1PY -0.14156 0.00595 -0.08854 0.02720 -0.01510 55 1PZ -0.19682 0.00801 -0.12403 0.03703 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -0.96297 -0.86749 -0.78231 -0.74743 -0.69363 1 1 C 1S 0.22274 -0.14478 0.22070 -0.16439 -0.13680 2 1PX 0.23534 0.21702 -0.18136 -0.05959 0.09437 3 1PY 0.00896 -0.05390 0.06043 -0.00208 0.13559 4 1PZ -0.11467 -0.10446 0.09331 0.07190 -0.08322 5 2 C 1S -0.22270 -0.14477 -0.22066 -0.16440 -0.13678 6 1PX -0.23529 0.21705 0.18137 -0.05954 0.09435 7 1PY 0.00895 0.05391 0.06043 0.00207 -0.13559 8 1PZ -0.11466 0.10450 0.09333 -0.07188 0.08322 9 3 C 1S 0.25749 -0.27971 -0.08020 0.14993 0.11655 10 1PX -0.12848 -0.17344 -0.30362 -0.07371 -0.16448 11 1PY 0.02446 0.08369 0.06194 -0.07394 -0.21739 12 1PZ -0.04309 -0.02148 -0.09973 -0.07368 -0.11661 13 4 C 1S 0.22011 0.30014 0.27523 -0.07098 -0.01146 14 1PX 0.06045 -0.17418 -0.05414 0.09717 -0.05353 15 1PY -0.14500 0.16846 -0.13917 -0.15148 -0.22051 16 1PZ -0.03317 0.02947 -0.10157 -0.04205 -0.09125 17 5 C 1S -0.22013 0.30014 -0.27525 -0.07102 -0.01143 18 1PX -0.06045 -0.17416 0.05415 0.09717 -0.05355 19 1PY -0.14500 -0.16846 -0.13915 0.15146 0.22053 20 1PZ -0.03318 -0.02949 -0.10155 0.04205 0.09126 21 6 C 1S -0.25750 -0.27969 0.08019 0.14995 0.11653 22 1PX 0.12850 -0.17343 0.30364 -0.07367 -0.16452 23 1PY 0.02446 -0.08369 0.06195 0.07394 0.21736 24 1PZ -0.04308 0.02146 -0.09969 0.07366 0.11660 25 7 C 1S 0.39606 0.20066 -0.22517 0.01544 0.19478 26 1PX -0.08910 0.06985 -0.16131 0.23715 0.09373 27 1PY 0.01103 -0.02716 -0.00190 -0.06316 0.16360 28 1PZ 0.02662 -0.02087 0.09102 -0.01129 -0.15844 29 8 C 1S -0.39597 0.20071 0.22519 0.01550 0.19478 30 1PX 0.08910 0.06983 0.16127 0.23716 0.09374 31 1PY 0.01104 0.02715 -0.00190 0.06314 -0.16358 32 1PZ 0.02661 0.02087 0.09103 0.01131 0.15845 33 9 H 1S 0.11084 -0.15524 -0.04019 0.12582 0.20816 34 10 H 1S 0.09948 0.18411 0.19978 -0.04716 0.08549 35 11 H 1S -0.09949 0.18410 -0.19979 -0.04719 0.08551 36 12 H 1S -0.11085 -0.15523 0.04019 0.12583 0.20813 37 13 H 1S 0.15597 0.11439 -0.19551 0.07312 0.23236 38 14 H 1S -0.15593 0.11442 0.19552 0.07319 0.23235 39 15 S 1S 0.00003 0.11214 -0.00005 0.41319 -0.21456 40 1PX -0.00004 -0.13308 0.00002 -0.15776 0.02586 41 1PY 0.10550 0.00001 -0.14173 0.00001 0.00000 42 1PZ -0.08109 0.00001 0.10652 0.00002 0.00000 43 1D 0 0.00000 -0.00830 0.00000 -0.00628 0.00212 44 1D+1 0.00828 0.00000 -0.01155 0.00000 0.00000 45 1D-1 0.00000 -0.02526 0.00000 -0.03021 -0.01096 46 1D+2 0.00000 -0.00086 0.00000 -0.00652 -0.00667 47 1D-2 -0.01723 0.00000 0.00947 0.00000 0.00000 48 16 O 1S 0.01228 -0.13686 0.01370 -0.40843 0.19758 49 1PX -0.00080 -0.03192 0.00312 -0.12804 0.07160 50 1PY 0.02706 -0.00165 -0.05409 0.08511 -0.06875 51 1PZ -0.01652 -0.00351 0.03957 0.11616 -0.10044 52 17 O 1S -0.01234 -0.13686 -0.01361 -0.40843 0.19757 53 1PX 0.00079 -0.03192 -0.00310 -0.12808 0.07162 54 1PY 0.02707 0.00165 -0.05408 -0.08508 0.06873 55 1PZ -0.01651 0.00352 0.03959 -0.11614 0.10043 11 12 13 14 15 O O O O O Eigenvalues -- -0.66262 -0.63914 -0.59972 -0.58119 -0.55596 1 1 C 1S 0.13738 -0.07849 0.06185 -0.06209 0.01777 2 1PX 0.17085 -0.09547 -0.22591 0.17249 0.11069 3 1PY -0.05677 -0.06127 0.18911 0.10781 0.06140 4 1PZ -0.10572 -0.03739 0.01787 0.05890 -0.20142 5 2 C 1S -0.13737 -0.07846 0.06185 0.06210 0.01775 6 1PX -0.17085 -0.09546 -0.22590 -0.17250 0.11071 7 1PY -0.05676 0.06128 -0.18911 0.10780 -0.06135 8 1PZ -0.10574 0.03741 -0.01788 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1PX 0.00000 0.00000 0.00000 1.71845 50 1PY 0.00000 0.00000 0.00000 0.00000 1.62818 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 1.53977 52 17 O 1S 0.00000 1.87824 53 1PX 0.00000 0.00000 1.71839 54 1PY 0.00000 0.00000 0.00000 1.62822 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.53979 Gross orbital populations: 1 1 1 C 1S 1.12095 2 1PX 0.94529 3 1PY 0.95585 4 1PZ 0.96158 5 2 C 1S 1.12095 6 1PX 0.94526 7 1PY 0.95569 8 1PZ 0.96148 9 3 C 1S 1.08982 10 1PX 0.95075 11 1PY 1.06710 12 1PZ 1.02667 13 4 C 1S 1.10881 14 1PX 1.03908 15 1PY 0.97442 16 1PZ 0.99946 17 5 C 1S 1.10881 18 1PX 1.03914 19 1PY 0.97446 20 1PZ 0.99960 21 6 C 1S 1.08982 22 1PX 0.95071 23 1PY 1.06706 24 1PZ 1.02656 25 7 C 1S 1.15394 26 1PX 1.05831 27 1PY 1.10737 28 1PZ 1.08441 29 8 C 1S 1.15396 30 1PX 1.05834 31 1PY 1.10741 32 1PZ 1.08444 33 9 H 1S 0.82524 34 10 H 1S 0.84076 35 11 H 1S 0.84075 36 12 H 1S 0.82527 37 13 H 1S 0.77678 38 14 H 1S 0.77675 39 15 S 1S 1.61394 40 1PX 0.82979 41 1PY 0.71244 42 1PZ 0.71200 43 1D 0 0.10049 44 1D+1 0.08460 45 1D-1 0.13530 46 1D+2 0.04529 47 1D-2 0.06383 48 16 O 1S 1.87824 49 1PX 1.71845 50 1PY 1.62818 51 1PZ 1.53977 52 17 O 1S 1.87824 53 1PX 1.71839 54 1PY 1.62822 55 1PZ 1.53979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.983670 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.983385 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.134341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.121785 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122008 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.134146 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 4.404027 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.404140 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.825244 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.840764 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840749 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825266 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 0.776779 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.776752 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.297673 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.764636 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.764636 Mulliken charges: 1 1 C 0.016330 2 C 0.016615 3 C -0.134341 4 C -0.121785 5 C -0.122008 6 C -0.134146 7 C -0.404027 8 C -0.404140 9 H 0.174756 10 H 0.159236 11 H 0.159251 12 H 0.174734 13 H 0.223221 14 H 0.223248 15 S 1.702327 16 O -0.764636 17 O -0.764636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016330 2 C 0.016615 3 C 0.040415 4 C 0.037451 5 C 0.037244 6 C 0.040587 7 C -0.180806 8 C -0.180891 15 S 1.702327 16 O -0.764636 17 O -0.764636 APT charges: 1 1 C 0.025402 2 C 0.026241 3 C -0.149187 4 C -0.194470 5 C -0.194762 6 C -0.148655 7 C -0.283911 8 C -0.284643 9 H 0.203680 10 H 0.220913 11 H 0.220963 12 H 0.203658 13 H 0.274291 14 H 0.274379 15 S 1.615818 16 O -0.905283 17 O -0.905271 Sum of APT charges = -0.00084 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025402 2 C 0.026241 3 C 0.054493 4 C 0.026442 5 C 0.026201 6 C 0.055003 7 C -0.009620 8 C -0.010264 15 S 1.615818 16 O -0.905283 17 O -0.905271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3687 Y= 0.0000 Z= 0.0001 Tot= 6.3687 N-N= 3.150491202974D+02 E-N=-5.608013487020D+02 KE=-3.256099305863D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167517 -0.919082 2 O -1.085276 -1.066115 3 O -1.061813 -0.849054 4 O -1.012646 -0.969012 5 O -1.011192 -0.993135 6 O -0.962972 -0.926145 7 O -0.867493 -0.834268 8 O -0.782307 -0.745534 9 O -0.747430 -0.655294 10 O -0.693634 -0.655488 11 O -0.662616 -0.619794 12 O -0.639139 -0.607924 13 O -0.599716 -0.520009 14 O -0.581194 -0.548875 15 O -0.555962 -0.436874 16 O -0.551625 -0.452545 17 O -0.534008 -0.400950 18 O -0.527552 -0.475506 19 O -0.489532 -0.465821 20 O -0.472714 -0.428100 21 O -0.458161 -0.367896 22 O -0.435371 -0.356403 23 O -0.429277 -0.325923 24 O -0.422490 -0.311083 25 O -0.410721 -0.338445 26 O -0.394198 -0.351634 27 O -0.391877 -0.363627 28 O -0.289075 -0.295960 29 V -0.068063 -0.298069 30 V -0.006644 -0.230049 31 V 0.005262 -0.247743 32 V 0.013724 -0.272689 33 V 0.032738 -0.251164 34 V 0.053413 -0.224637 35 V 0.079197 -0.155913 36 V 0.085755 -0.107688 37 V 0.111624 -0.057867 38 V 0.121537 -0.210837 39 V 0.136787 -0.220863 40 V 0.145747 -0.207081 41 V 0.167155 -0.193935 42 V 0.173953 -0.199894 43 V 0.184665 -0.240783 44 V 0.190531 -0.239749 45 V 0.194829 -0.226096 46 V 0.196003 -0.230027 47 V 0.200485 -0.237666 48 V 0.202164 -0.229385 49 V 0.216719 -0.152565 50 V 0.217100 -0.150932 51 V 0.291700 -0.117873 52 V 0.292914 -0.094011 53 V 0.298127 -0.108320 54 V 0.308135 -0.074762 55 V 0.337136 -0.028931 Total kinetic energy from orbitals=-3.256099305863D+01 Exact polarizability: 180.371 -0.012 110.677 0.003 1.762 55.159 Approx polarizability: 161.026 -0.006 84.931 0.004 2.760 48.390 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -615.7185 -2.9118 -0.9919 -0.2266 1.3962 3.7394 Low frequencies --- 4.5714 27.5571 87.3040 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 44.2808275 61.1340680 72.3842408 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 -- -615.7185 27.5527 87.3035 Red. masses -- 7.2022 6.0375 3.7806 Frc consts -- 1.6087 0.0027 0.0170 IR Inten -- 0.1312 1.1665 0.5826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.29 -0.09 0.01 -0.04 -0.12 0.00 -0.01 0.00 2 6 -0.03 -0.29 0.09 -0.01 -0.04 -0.12 0.00 0.01 0.00 3 6 -0.01 -0.01 -0.07 -0.08 0.02 0.02 -0.08 -0.03 0.17 4 6 0.01 0.01 0.00 -0.06 0.06 0.15 -0.09 -0.06 0.14 5 6 0.01 -0.01 0.00 0.06 0.06 0.15 -0.09 0.06 -0.14 6 6 -0.01 0.01 0.07 0.08 0.02 0.02 -0.08 0.03 -0.17 7 6 -0.21 0.24 -0.21 -0.03 -0.13 -0.20 0.02 0.10 0.08 8 6 -0.21 -0.24 0.21 0.03 -0.13 -0.20 0.02 -0.10 -0.08 9 1 -0.07 0.01 -0.11 -0.18 0.03 0.01 -0.14 -0.11 0.35 10 1 -0.03 -0.01 0.06 -0.13 0.10 0.26 -0.15 -0.20 0.31 11 1 -0.03 0.01 -0.06 0.13 0.10 0.26 -0.15 0.20 -0.31 12 1 -0.07 -0.01 0.11 0.18 0.03 0.01 -0.14 0.11 -0.35 13 1 0.24 -0.37 -0.15 -0.03 -0.29 -0.30 0.10 0.16 0.19 14 1 0.24 0.37 0.15 0.03 -0.29 -0.30 0.10 -0.16 -0.19 15 16 0.16 0.00 0.00 0.00 -0.03 0.02 0.07 0.00 0.00 16 8 0.02 -0.03 -0.04 0.26 0.10 0.09 0.06 0.12 -0.09 17 8 0.02 0.03 0.04 -0.26 0.10 0.09 0.06 -0.12 0.09 4 5 6 A A A Frequencies -- 116.8551 150.2172 186.4039 Red. masses -- 6.0722 8.7759 7.4688 Frc consts -- 0.0489 0.1167 0.1529 IR Inten -- 30.4147 1.2318 1.5769 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.10 0.16 0.05 0.19 -0.17 -0.03 0.02 0.20 2 6 -0.04 -0.10 0.16 0.05 -0.19 0.17 0.03 0.02 0.20 3 6 -0.07 -0.02 0.10 0.08 -0.12 0.12 0.07 0.08 0.11 4 6 0.03 0.08 -0.13 0.19 0.01 -0.04 0.09 0.08 -0.17 5 6 -0.03 0.08 -0.13 0.19 -0.01 0.04 -0.09 0.08 -0.17 6 6 0.07 -0.02 0.10 0.08 0.12 -0.12 -0.07 0.08 0.11 7 6 0.01 -0.17 0.00 0.12 -0.04 -0.06 -0.10 -0.10 0.07 8 6 -0.01 -0.17 0.00 0.12 0.04 0.06 0.10 -0.10 0.07 9 1 -0.13 -0.08 0.25 0.03 -0.12 0.12 0.11 0.06 0.14 10 1 0.08 0.09 -0.26 0.25 0.15 -0.23 0.22 0.06 -0.38 11 1 -0.08 0.09 -0.26 0.25 -0.15 0.24 -0.22 0.06 -0.38 12 1 0.13 -0.08 0.25 0.03 0.12 -0.12 -0.11 0.06 0.14 13 1 -0.32 -0.09 -0.25 0.07 -0.11 -0.17 -0.04 -0.19 0.06 14 1 0.32 -0.09 -0.25 0.07 0.11 0.17 0.04 -0.19 0.06 15 16 0.00 0.23 -0.16 -0.18 0.00 0.00 0.00 -0.22 0.01 16 8 0.03 -0.07 0.08 -0.17 0.22 -0.17 0.14 0.15 -0.15 17 8 -0.03 -0.07 0.08 -0.17 -0.22 0.17 -0.14 0.15 -0.15 7 8 9 A A A Frequencies -- 195.5265 228.2187 250.2386 Red. masses -- 6.0659 5.3776 5.7501 Frc consts -- 0.1366 0.1650 0.2121 IR Inten -- 0.0538 7.7401 12.7600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.19 -0.06 0.07 0.06 0.04 -0.16 0.10 0.02 2 6 -0.06 0.19 0.06 -0.07 0.06 0.04 0.16 0.10 0.02 3 6 0.00 0.10 -0.05 -0.03 -0.06 0.04 0.21 0.14 -0.07 4 6 -0.06 0.02 -0.04 -0.03 -0.06 0.01 0.10 0.01 0.07 5 6 -0.06 -0.02 0.04 0.03 -0.06 0.01 -0.10 0.01 0.07 6 6 0.00 -0.10 0.05 0.03 -0.06 0.04 -0.21 0.14 -0.07 7 6 -0.11 -0.17 -0.16 0.08 0.20 0.08 -0.18 -0.01 -0.04 8 6 -0.11 0.17 0.16 -0.08 0.20 0.08 0.18 -0.01 -0.04 9 1 0.13 0.13 -0.11 0.01 -0.08 0.10 0.32 0.21 -0.26 10 1 -0.04 0.01 -0.07 -0.04 -0.05 0.03 0.14 -0.09 0.04 11 1 -0.04 -0.01 0.07 0.04 -0.05 0.03 -0.14 -0.09 0.04 12 1 0.13 -0.13 0.11 -0.01 -0.08 0.10 -0.32 0.21 -0.26 13 1 -0.17 -0.34 -0.32 0.13 0.47 0.30 -0.20 -0.08 -0.10 14 1 -0.17 0.35 0.31 -0.13 0.47 0.30 0.20 -0.08 -0.10 15 16 0.08 0.00 0.00 0.00 -0.05 -0.17 0.00 0.00 -0.07 16 8 0.10 0.20 -0.13 0.23 -0.08 0.02 0.06 -0.18 0.09 17 8 0.10 -0.20 0.13 -0.23 -0.08 0.02 -0.06 -0.18 0.10 10 11 12 A A A Frequencies -- 285.9831 293.6139 342.6036 Red. masses -- 3.9700 6.5169 3.2795 Frc consts -- 0.1913 0.3310 0.2268 IR Inten -- 4.0134 44.6400 1.2732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.14 -0.03 0.13 -0.19 0.06 -0.06 -0.09 -0.20 2 6 0.01 0.14 -0.03 0.13 0.19 -0.06 -0.06 0.09 0.20 3 6 -0.03 -0.06 0.17 0.13 0.12 -0.05 0.00 0.10 0.07 4 6 -0.01 -0.04 -0.11 0.00 -0.04 0.10 -0.02 0.05 -0.11 5 6 0.01 -0.04 -0.11 0.00 0.04 -0.10 -0.02 -0.05 0.11 6 6 0.03 -0.06 0.17 0.13 -0.12 0.05 0.00 -0.10 -0.07 7 6 -0.09 0.11 -0.17 0.02 0.13 -0.11 0.03 0.14 0.02 8 6 0.09 0.11 -0.17 0.02 -0.13 0.11 0.03 -0.14 -0.02 9 1 -0.05 -0.20 0.49 0.21 0.10 -0.02 0.13 0.13 -0.02 10 1 0.02 -0.09 -0.11 -0.07 -0.25 0.37 0.10 0.15 -0.38 11 1 -0.02 -0.09 -0.11 -0.07 0.25 -0.37 0.10 -0.15 0.38 12 1 0.05 -0.20 0.49 0.21 -0.10 0.03 0.13 -0.13 0.02 13 1 -0.02 -0.13 -0.24 0.09 0.12 -0.03 0.15 0.31 0.25 14 1 0.02 -0.13 -0.24 0.09 -0.12 0.02 0.15 -0.31 -0.25 15 16 0.00 -0.03 0.06 0.03 0.00 0.00 0.02 0.00 0.00 16 8 -0.04 -0.06 0.04 -0.26 -0.07 -0.13 0.01 -0.01 0.01 17 8 0.04 -0.06 0.04 -0.26 0.07 0.13 0.01 0.01 -0.01 13 14 15 A A A Frequencies -- 425.9924 442.5686 499.9134 Red. masses -- 7.5280 5.0589 3.9334 Frc consts -- 0.8049 0.5838 0.5792 IR Inten -- 85.8033 3.7108 6.9914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.02 0.11 0.29 0.08 0.15 -0.08 0.23 2 6 -0.06 -0.03 -0.02 -0.11 0.29 0.08 -0.15 -0.07 0.22 3 6 -0.10 -0.08 0.07 0.01 0.02 -0.05 -0.02 -0.02 -0.07 4 6 0.01 0.05 -0.11 -0.09 -0.15 0.01 -0.03 -0.03 0.03 5 6 0.01 -0.05 0.11 0.09 -0.15 0.01 0.03 -0.03 0.04 6 6 -0.10 0.08 -0.07 -0.01 0.02 -0.05 0.02 -0.02 -0.07 7 6 0.01 -0.17 0.14 0.12 -0.17 0.02 -0.04 0.12 -0.17 8 6 0.01 0.17 -0.14 -0.12 -0.17 0.02 0.04 0.12 -0.16 9 1 -0.16 -0.11 0.16 0.28 0.01 -0.03 0.16 0.15 -0.47 10 1 0.08 0.23 -0.35 -0.15 -0.18 0.14 0.03 0.12 -0.15 11 1 0.08 -0.23 0.35 0.15 -0.18 0.14 -0.02 0.11 -0.14 12 1 -0.16 0.11 -0.16 -0.28 0.01 -0.03 -0.16 0.17 -0.49 13 1 -0.05 -0.22 0.06 0.01 -0.34 -0.22 -0.03 -0.04 -0.22 14 1 -0.05 0.22 -0.06 -0.01 -0.34 -0.22 0.03 -0.04 -0.22 15 16 0.27 0.00 0.00 0.00 0.02 -0.02 0.00 -0.02 0.03 16 8 -0.16 -0.14 -0.19 0.00 0.02 -0.02 -0.02 0.01 0.01 17 8 -0.16 0.14 0.19 0.00 0.02 -0.02 0.02 0.01 0.01 16 17 18 A A A Frequencies -- 500.3462 618.6331 731.4046 Red. masses -- 4.1087 4.7299 2.5014 Frc consts -- 0.6060 1.0665 0.7884 IR Inten -- 2.5159 2.1581 22.5221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.16 0.14 0.17 0.09 0.17 0.04 0.08 -0.05 2 6 0.00 0.16 -0.15 0.17 -0.09 -0.17 -0.04 0.08 -0.05 3 6 -0.02 -0.15 0.06 -0.05 0.18 0.13 0.01 -0.13 0.03 4 6 0.15 0.04 -0.09 -0.14 0.07 -0.11 0.15 0.05 0.10 5 6 0.15 -0.03 0.09 -0.14 -0.07 0.11 -0.15 0.05 0.10 6 6 -0.02 0.15 -0.06 -0.05 -0.18 -0.13 -0.01 -0.13 0.03 7 6 -0.13 0.11 -0.08 0.07 0.01 -0.10 0.07 -0.03 -0.02 8 6 -0.13 -0.12 0.09 0.07 -0.01 0.10 -0.07 -0.03 -0.02 9 1 -0.11 -0.29 0.41 -0.21 0.09 0.28 0.06 -0.02 -0.19 10 1 0.14 0.20 -0.17 0.01 0.08 -0.36 0.35 0.26 -0.44 11 1 0.14 -0.21 0.18 0.01 -0.08 0.36 -0.35 0.26 -0.44 12 1 -0.10 0.28 -0.38 -0.21 -0.09 -0.28 -0.06 -0.02 -0.19 13 1 -0.10 0.10 -0.03 0.03 -0.12 -0.22 0.09 -0.02 -0.01 14 1 -0.10 -0.09 0.04 0.03 0.12 0.22 -0.09 -0.02 -0.01 15 16 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 16 8 0.02 0.02 0.02 0.00 0.01 0.02 0.00 0.00 0.00 17 8 0.02 -0.02 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 789.2483 791.6179 825.2419 Red. masses -- 1.4622 1.4782 1.9520 Frc consts -- 0.5366 0.5458 0.7832 IR Inten -- 13.8389 89.5220 81.4000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.01 0.03 0.02 -0.05 0.00 -0.05 2 6 -0.01 0.04 0.02 -0.01 0.03 0.02 0.05 0.00 -0.05 3 6 0.01 0.01 0.00 0.00 0.01 0.01 -0.05 0.04 0.09 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.13 -0.07 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.13 -0.07 0.00 6 6 0.01 -0.01 0.00 0.00 0.01 0.01 0.05 0.04 0.09 7 6 0.03 0.09 0.10 -0.03 -0.09 -0.09 -0.03 -0.01 0.03 8 6 0.03 -0.09 -0.10 0.03 -0.09 -0.09 0.03 -0.01 0.03 9 1 0.02 -0.01 0.05 0.02 0.00 0.02 0.17 0.22 -0.35 10 1 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.04 0.21 -0.45 11 1 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.04 0.21 -0.45 12 1 0.02 0.01 -0.05 -0.02 0.00 0.02 -0.17 0.22 -0.35 13 1 -0.15 -0.51 -0.44 0.17 0.50 0.45 -0.04 0.03 0.04 14 1 -0.15 0.51 0.44 -0.17 0.50 0.45 0.04 0.03 0.04 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 16 8 0.00 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 842.6782 936.4269 941.4459 Red. masses -- 1.4422 1.2215 1.4697 Frc consts -- 0.6034 0.6311 0.7675 IR Inten -- 9.9647 70.8662 4.6546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.04 0.00 -0.03 0.03 -0.01 0.00 0.02 2 6 -0.02 -0.01 0.04 0.00 0.03 -0.03 0.01 0.00 0.02 3 6 0.02 0.06 -0.07 0.00 0.01 0.03 0.02 0.04 -0.10 4 6 0.02 0.05 -0.07 0.01 0.01 0.01 -0.05 -0.04 0.07 5 6 0.02 -0.05 0.07 0.01 -0.01 -0.01 0.05 -0.04 0.07 6 6 0.02 -0.06 0.07 0.00 -0.01 -0.03 -0.02 0.04 -0.10 7 6 0.00 -0.02 0.02 -0.04 -0.02 0.02 -0.02 0.00 0.00 8 6 0.00 0.02 -0.02 -0.04 0.02 -0.02 0.02 0.00 0.00 9 1 -0.20 -0.19 0.51 0.06 0.05 -0.08 -0.16 -0.20 0.45 10 1 -0.14 -0.09 0.32 0.03 0.01 -0.02 0.10 0.24 -0.37 11 1 -0.14 0.09 -0.31 0.03 -0.01 0.03 -0.10 0.24 -0.37 12 1 -0.20 0.19 -0.51 0.06 -0.05 0.08 0.16 -0.20 0.45 13 1 0.11 -0.03 0.10 0.51 -0.37 0.27 -0.05 0.02 -0.01 14 1 0.11 0.03 -0.10 0.51 0.37 -0.27 0.05 0.02 -0.01 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.01 -0.03 0.03 0.04 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 966.5579 1001.0935 1007.5594 Red. masses -- 1.6114 5.8033 1.2027 Frc consts -- 0.8870 3.4267 0.7194 IR Inten -- 1.1155 259.4173 3.3461 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.04 0.04 0.01 -0.02 0.04 0.00 2 6 0.01 0.00 -0.01 -0.04 -0.04 -0.01 0.02 0.04 0.00 3 6 -0.04 -0.02 0.08 0.04 0.08 0.05 -0.03 -0.05 -0.03 4 6 0.04 0.06 -0.11 0.07 0.05 0.05 0.00 0.02 -0.01 5 6 0.04 -0.06 0.11 0.07 -0.05 -0.05 0.00 0.02 -0.01 6 6 -0.04 0.02 -0.08 0.04 -0.08 -0.05 0.03 -0.05 -0.03 7 6 0.01 0.00 0.00 -0.05 -0.02 0.04 -0.01 -0.01 0.02 8 6 0.01 0.00 0.00 -0.05 0.02 -0.04 0.01 -0.01 0.02 9 1 0.09 0.16 -0.34 -0.09 0.10 0.00 -0.02 -0.02 -0.07 10 1 -0.22 -0.15 0.49 0.10 -0.02 0.02 -0.07 0.10 0.07 11 1 -0.22 0.15 -0.49 0.10 0.02 -0.02 0.07 0.10 0.07 12 1 0.09 -0.16 0.34 -0.09 -0.10 0.00 0.02 -0.02 -0.07 13 1 -0.05 0.02 -0.04 -0.48 0.27 -0.11 -0.55 0.36 -0.19 14 1 -0.05 -0.02 0.04 -0.48 -0.28 0.11 0.55 0.36 -0.19 15 16 0.00 0.00 0.00 0.17 0.00 0.00 0.00 -0.03 0.02 16 8 0.00 0.00 0.00 -0.15 0.17 0.24 0.00 0.01 0.00 17 8 0.00 0.00 0.00 -0.16 -0.17 -0.24 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1011.1549 1063.0404 1096.2619 Red. masses -- 6.4541 2.2791 1.5791 Frc consts -- 3.8880 1.5175 1.1181 IR Inten -- 49.7554 4.6062 0.8929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 0.06 -0.06 0.07 0.04 0.02 -0.04 -0.03 2 6 -0.09 -0.05 -0.06 0.06 0.07 0.04 0.02 0.04 0.03 3 6 0.09 0.22 0.14 -0.07 -0.12 -0.07 -0.06 -0.01 -0.04 4 6 0.18 0.14 0.15 -0.02 0.04 -0.02 0.03 0.08 0.08 5 6 0.18 -0.14 -0.15 0.02 0.04 -0.02 0.03 -0.08 -0.08 6 6 0.09 -0.22 -0.14 0.07 -0.12 -0.07 -0.06 0.01 0.04 7 6 -0.17 -0.03 0.09 -0.13 0.00 0.04 0.06 0.01 -0.03 8 6 -0.17 0.03 -0.09 0.13 0.00 0.04 0.06 -0.01 0.03 9 1 -0.20 0.28 -0.03 -0.08 -0.07 -0.11 -0.47 0.09 -0.16 10 1 0.30 -0.03 0.00 -0.24 0.41 0.15 -0.12 0.43 0.09 11 1 0.30 0.03 0.00 0.24 0.41 0.15 -0.12 -0.43 -0.09 12 1 -0.20 -0.28 0.03 0.08 -0.07 -0.11 -0.47 -0.09 0.16 13 1 -0.23 0.00 0.08 0.24 -0.26 0.20 0.08 -0.02 -0.04 14 1 -0.23 0.00 -0.08 -0.24 -0.26 0.20 0.08 0.02 0.04 15 16 -0.08 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 16 8 0.08 -0.08 -0.11 0.01 -0.01 -0.01 0.00 0.00 0.00 17 8 0.08 0.08 0.11 -0.01 -0.01 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1168.6930 1204.9838 1207.7509 Red. masses -- 17.1074 1.0526 1.0672 Frc consts -- 13.7669 0.9005 0.9172 IR Inten -- 335.6801 0.3161 3.0072 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.02 0.01 0.01 -0.04 -0.02 2 6 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.04 -0.02 3 6 0.00 0.02 0.01 0.00 0.03 0.01 0.01 0.00 0.01 4 6 0.00 0.00 0.01 0.00 -0.01 0.02 0.01 0.01 -0.01 5 6 0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 0.01 -0.01 6 6 0.00 0.02 0.01 0.00 -0.03 -0.01 -0.01 0.00 0.01 7 6 0.01 -0.02 -0.03 -0.01 -0.01 0.01 0.02 0.00 -0.01 8 6 -0.01 -0.02 -0.03 -0.01 0.01 -0.01 -0.02 0.00 -0.01 9 1 -0.02 0.01 0.00 0.41 -0.05 0.13 0.58 -0.10 0.19 10 1 0.06 -0.12 -0.04 -0.22 0.50 0.12 -0.13 0.29 0.09 11 1 -0.06 -0.12 -0.04 -0.22 -0.50 -0.12 0.13 0.29 0.09 12 1 0.02 0.01 0.00 0.41 0.05 -0.13 -0.58 -0.10 0.19 13 1 -0.09 0.24 0.04 -0.04 0.01 0.00 0.01 0.02 -0.02 14 1 0.09 0.24 0.04 -0.04 -0.01 0.00 -0.01 0.02 -0.02 15 16 0.00 0.27 0.40 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.26 -0.27 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.26 -0.27 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1318.0912 1370.2859 1765.5470 Red. masses -- 1.5531 2.4409 9.9612 Frc consts -- 1.5898 2.7003 18.2945 IR Inten -- 24.8891 4.6841 5.4655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 2 6 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 3 6 -0.10 -0.03 -0.05 -0.14 -0.01 -0.06 0.39 -0.23 0.05 4 6 -0.04 0.08 0.03 0.02 0.18 0.08 -0.35 0.26 -0.01 5 6 0.04 0.08 0.03 0.02 -0.18 -0.08 0.35 0.26 -0.01 6 6 0.10 -0.03 -0.05 -0.14 0.01 0.06 -0.39 -0.23 0.05 7 6 -0.04 0.00 0.02 0.05 0.00 -0.02 0.07 0.00 -0.02 8 6 0.04 0.00 0.02 0.05 0.00 0.02 -0.07 0.00 -0.02 9 1 0.35 -0.09 0.08 0.50 -0.10 0.14 -0.06 -0.14 -0.09 10 1 0.24 -0.51 -0.15 0.21 -0.31 -0.07 -0.06 -0.18 -0.13 11 1 -0.24 -0.51 -0.15 0.21 0.31 0.07 0.06 -0.18 -0.13 12 1 -0.35 -0.09 0.08 0.50 0.10 -0.14 0.06 -0.14 -0.09 13 1 -0.01 -0.03 0.04 0.03 0.01 -0.05 0.03 0.02 -0.08 14 1 0.01 -0.03 0.04 0.03 -0.01 0.05 -0.03 0.02 -0.08 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 37 38 39 A A A Frequencies -- 1784.2882 2121.5078 2168.6875 Red. masses -- 10.1348 6.7673 6.7795 Frc consts -- 19.0105 17.9454 18.7864 IR Inten -- 0.0949 21.9182 75.0487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 0.39 -0.03 -0.17 0.38 0.00 -0.17 2 6 -0.04 0.00 -0.02 0.39 0.03 0.17 -0.38 0.00 -0.17 3 6 -0.37 0.23 -0.05 -0.10 -0.02 -0.04 0.07 0.02 0.03 4 6 0.30 -0.35 -0.04 0.01 -0.02 -0.01 0.00 0.00 0.00 5 6 0.30 0.35 0.04 0.01 0.02 0.01 0.00 0.00 0.00 6 6 -0.37 -0.23 0.05 -0.10 0.02 0.04 -0.07 0.02 0.03 7 6 0.08 0.01 -0.04 -0.23 -0.03 0.13 -0.26 -0.02 0.12 8 6 0.08 -0.01 0.04 -0.23 0.03 -0.13 0.26 -0.02 0.12 9 1 0.01 0.13 0.06 -0.05 0.05 0.00 0.03 -0.06 0.00 10 1 0.21 -0.05 0.05 0.00 -0.02 -0.04 0.04 0.02 0.02 11 1 0.21 0.05 -0.05 0.00 0.02 0.04 -0.04 0.02 0.02 12 1 0.01 -0.13 -0.06 -0.05 -0.05 0.00 -0.03 -0.06 0.00 13 1 0.10 0.01 -0.07 -0.40 -0.07 0.26 -0.35 -0.16 0.29 14 1 0.10 -0.01 0.07 -0.40 0.07 -0.26 0.35 -0.16 0.29 15 16 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.02 -0.01 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 -- 2718.3125 2720.9594 2739.1266 Red. masses -- 1.0673 1.0670 1.0717 Frc consts -- 4.6467 4.6541 4.7377 IR Inten -- 143.9843 0.0180 146.2359 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.05 -0.02 0.00 -0.05 -0.02 0.00 -0.02 -0.01 4 6 0.01 0.00 0.01 0.01 0.00 0.00 -0.04 -0.02 -0.02 5 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.04 -0.02 -0.02 6 6 0.00 -0.05 -0.02 0.00 0.05 0.02 0.00 -0.02 -0.01 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 0.03 0.61 0.27 0.03 0.62 0.27 0.01 0.20 0.09 10 1 -0.19 -0.06 -0.10 -0.16 -0.05 -0.09 0.57 0.18 0.31 11 1 0.19 -0.06 -0.10 -0.16 0.05 0.09 -0.57 0.18 0.31 12 1 -0.03 0.61 0.27 0.03 -0.62 -0.27 -0.01 0.20 0.09 13 1 -0.04 -0.03 0.05 0.05 0.04 -0.06 0.00 0.00 0.00 14 1 0.04 -0.03 0.05 0.05 -0.04 0.06 0.00 0.00 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 -- 2748.0665 2760.3492 2764.2761 Red. masses -- 1.0787 1.1362 1.1284 Frc consts -- 4.7995 5.1008 5.0802 IR Inten -- 389.6940 516.3053 74.7145 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 -0.01 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.05 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.05 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 7 6 -0.01 0.00 0.01 0.05 0.02 -0.05 0.05 0.02 -0.04 8 6 -0.01 0.00 -0.01 -0.05 0.02 -0.05 0.05 -0.02 0.04 9 1 0.01 0.16 0.07 0.00 -0.06 -0.03 0.01 0.11 0.05 10 1 0.57 0.18 0.31 0.02 0.01 0.01 0.10 0.03 0.05 11 1 0.57 -0.18 -0.31 -0.02 0.01 0.01 0.10 -0.03 -0.05 12 1 0.01 -0.16 -0.07 0.00 -0.06 -0.03 0.01 -0.11 -0.05 13 1 0.08 0.06 -0.09 -0.40 -0.31 0.48 -0.39 -0.30 0.47 14 1 0.08 -0.06 0.09 0.40 -0.31 0.48 -0.39 0.30 -0.47 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 -- 850.716882556.720242942.13922 X 1.00000 0.00000 0.00000 Y 0.00000 0.99999 -0.00469 Z 0.00000 0.00469 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10181 0.03388 0.02944 Rotational constants (GHZ): 2.12144 0.70588 0.61341 1 imaginary frequencies ignored. Zero-point vibrational energy 282418.1 (Joules/Mol) 67.49956 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.64 125.61 168.13 216.13 268.19 (Kelvin) 281.32 328.36 360.04 411.47 422.44 492.93 612.91 636.76 719.26 719.89 890.07 1052.33 1135.55 1138.96 1187.34 1212.42 1347.31 1354.53 1390.66 1440.35 1449.65 1454.82 1529.48 1577.27 1681.49 1733.70 1737.68 1896.44 1971.53 2540.23 2567.19 3052.37 3120.25 3911.04 3914.85 3940.99 3953.85 3971.52 3977.17 Zero-point correction= 0.107567 (Hartree/Particle) Thermal correction to Energy= 0.118703 Thermal correction to Enthalpy= 0.119648 Thermal correction to Gibbs Free Energy= 0.069928 Sum of electronic and zero-point Energies= 0.238006 Sum of electronic and thermal Energies= 0.249142 Sum of electronic and thermal Enthalpies= 0.250087 Sum of electronic and thermal Free Energies= 0.200367 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.488 39.539 104.643 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.229 Rotational 0.889 2.981 30.238 Vibrational 72.710 33.577 33.176 Vibration 1 0.593 1.984 5.998 Vibration 2 0.601 1.958 3.720 Vibration 3 0.608 1.935 3.152 Vibration 4 0.618 1.902 2.669 Vibration 5 0.632 1.858 2.263 Vibration 6 0.636 1.846 2.175 Vibration 7 0.651 1.798 1.893 Vibration 8 0.663 1.762 1.729 Vibration 9 0.684 1.700 1.498 Vibration 10 0.688 1.686 1.453 Vibration 11 0.722 1.590 1.200 Vibration 12 0.788 1.414 0.872 Vibration 13 0.802 1.377 0.819 Vibration 14 0.855 1.250 0.658 Vibration 15 0.856 1.249 0.657 Vibration 16 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.684380D-32 -32.164702 -74.061964 Total V=0 0.205474D+18 17.312758 39.864098 Vib (Bot) 0.898945D-46 -46.046267 -106.025447 Vib (Bot) 1 0.751550D+01 0.875958 2.016968 Vib (Bot) 2 0.235615D+01 0.372203 0.857029 Vib (Bot) 3 0.175007D+01 0.243055 0.559655 Vib (Bot) 4 0.134975D+01 0.130255 0.299922 Vib (Bot) 5 0.107508D+01 0.031443 0.072399 Vib (Bot) 6 0.102151D+01 0.009244 0.021285 Vib (Bot) 7 0.863695D+00 -0.063640 -0.146535 Vib (Bot) 8 0.779855D+00 -0.107986 -0.248648 Vib (Bot) 9 0.670144D+00 -0.173832 -0.400262 Vib (Bot) 10 0.650019D+00 -0.187074 -0.430753 Vib (Bot) 11 0.541088D+00 -0.266732 -0.614173 Vib (Bot) 12 0.410294D+00 -0.386905 -0.890881 Vib (Bot) 13 0.389809D+00 -0.409148 -0.942098 Vib (Bot) 14 0.328788D+00 -0.483083 -1.112341 Vib (Bot) 15 0.328378D+00 -0.483626 -1.113590 Vib (Bot) 16 0.236734D+00 -0.625739 -1.440817 Vib (V=0) 0.269894D+04 3.431193 7.900615 Vib (V=0) 1 0.803212D+01 0.904830 2.083448 Vib (V=0) 2 0.290862D+01 0.463687 1.067678 Vib (V=0) 3 0.232009D+01 0.365506 0.841608 Vib (V=0) 4 0.193939D+01 0.287665 0.662372 Vib (V=0) 5 0.168567D+01 0.226772 0.522161 Vib (V=0) 6 0.163732D+01 0.214133 0.493059 Vib (V=0) 7 0.149798D+01 0.175507 0.404119 Vib (V=0) 8 0.142638D+01 0.154234 0.355137 Vib (V=0) 9 0.133612D+01 0.125845 0.289768 Vib (V=0) 10 0.132008D+01 0.120599 0.277690 Vib (V=0) 11 0.123673D+01 0.092276 0.212474 Vib (V=0) 12 0.114679D+01 0.059485 0.136969 Vib (V=0) 13 0.113400D+01 0.054612 0.125748 Vib (V=0) 14 0.109842D+01 0.040767 0.093869 Vib (V=0) 15 0.109819D+01 0.040678 0.093664 Vib (V=0) 16 0.105321D+01 0.022516 0.051844 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.840721D+08 7.924652 18.247186 Rotational 0.905549D+06 5.956912 13.716297 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006548 0.000003112 0.000001175 2 6 0.000006958 -0.000001942 0.000000849 3 6 -0.000002456 0.000000548 0.000000438 4 6 -0.000000137 -0.000000363 0.000000562 5 6 -0.000000359 -0.000000034 -0.000000290 6 6 -0.000002108 -0.000000490 -0.000001703 7 6 -0.000003055 -0.000001852 0.000000073 8 6 -0.000003485 0.000000861 -0.000000632 9 1 -0.000000069 -0.000000225 -0.000000127 10 1 -0.000000100 -0.000000085 -0.000000068 11 1 0.000000085 0.000000217 -0.000000087 12 1 -0.000000016 0.000000299 0.000000111 13 1 -0.000000290 -0.000000369 -0.000000217 14 1 -0.000000210 0.000000439 -0.000000063 15 16 -0.000001812 -0.000000727 0.000000188 16 8 0.000000281 0.000000569 -0.000000202 17 8 0.000000224 0.000000042 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006958 RMS 0.000001731 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C8H6O2S1|SB6014|03-Nov-20 17|0||# opt=(calcall,ts,noeigen) freq pm6 geom=connectivity integral=g rid=ultrafine pop=full gfprint||EX3_CT_TS||0,1|C,-0.9017274468,1.88743 78069,0.1668564376|C,-0.9048515999,-0.5859044245,-0.1668288921|C,0.343 5183252,-0.7833717623,0.4656438586|C,1.4064913277,0.0329125477,0.39131 08028|C,1.4042689278,1.2652423866,-0.4093263565|C,0.3419351422,2.08307 09218,-0.47536704|C,-2.0382884347,2.0171648346,0.654563722|C,-2.045418 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4819740,0.31367035||-0.00000655,-0.00000311,-0.00000118,-0.00000696,0. 00000194,-0.00000085,0.00000246,-0.00000055,-0.00000044,0.00000014,0.0 0000036,-0.00000056,0.00000036,0.00000003,0.00000029,0.00000211,0.0000 0049,0.00000170,0.00000306,0.00000185,-0.00000007,0.00000348,-0.000000 86,0.00000063,0.00000007,0.00000022,0.00000013,0.00000010,0.00000009,0 .00000007,-0.00000008,-0.00000022,0.00000009,0.00000002,-0.00000030,-0 .00000011,0.00000029,0.00000037,0.00000022,0.00000021,-0.00000044,0.00 000006,0.00000181,0.00000073,-0.00000019,-0.00000028,-0.00000057,0.000 00020,-0.00000022,-0.00000004,0.|||@ HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 15 minutes 18.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 16:49:02 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_CT_TS.chk" --------- EX3_CT_TS --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9017274468,1.8874378069,0.1668564376 C,0,-0.9048515999,-0.5859044245,-0.1668288921 C,0,0.3435183252,-0.7833717623,0.4656438586 C,0,1.4064913277,0.0329125477,0.3913108028 C,0,1.4042689278,1.2652423866,-0.4093263565 C,0,0.3419351422,2.0830709218,-0.47536704 C,0,-2.0382884347,2.0171648346,0.654563722 C,0,-2.0454182578,-0.7138956459,-0.6455319738 H,0,0.3821071634,-1.7056934275,1.0672284901 H,0,2.3308576791,-0.1811222862,0.9318753118 H,0,2.3246954313,1.4779208971,-0.9570929685 H,0,0.3771645,3.0053211022,-1.077269261 H,0,-2.6513498266,2.5985572387,1.3051906586 H,0,-2.6645417762,-1.2942238768,-1.2913388465 S,0,-3.3350707066,0.6525800927,0.0097822851 O,0,-4.0303892537,0.0926787118,1.1395106842 O,0,-4.0388009344,1.213310803,-1.1143099125 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4958 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4133 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.2436 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4133 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.2436 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3423 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1018 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4696 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.092 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3423 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.092 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.1018 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0664 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.9898 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.0664 calculate D2E/DX2 analytically ! ! R16 R(8,15) 1.9899 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4399 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4399 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 94.4464 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 98.8978 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 165.4719 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 94.4464 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 98.8945 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 165.4733 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 126.1385 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 113.0928 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.7667 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.6103 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.5829 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 115.8063 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.6099 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 115.8062 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.5834 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 126.1386 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 113.0931 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.7663 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 145.2437 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 113.3909 calculate D2E/DX2 analytically ! ! A21 A(13,7,15) 101.3572 calculate D2E/DX2 analytically ! ! A22 A(2,8,14) 145.2494 calculate D2E/DX2 analytically ! ! A23 A(2,8,15) 113.3886 calculate D2E/DX2 analytically ! ! A24 A(14,8,15) 101.3537 calculate D2E/DX2 analytically ! ! A25 A(7,15,8) 98.9323 calculate D2E/DX2 analytically ! ! A26 A(7,15,16) 109.0949 calculate D2E/DX2 analytically ! ! A27 A(7,15,17) 107.7235 calculate D2E/DX2 analytically ! ! A28 A(8,15,16) 107.7171 calculate D2E/DX2 analytically ! ! A29 A(8,15,17) 109.0913 calculate D2E/DX2 analytically ! ! A30 A(16,15,17) 121.8667 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 55.6687 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -130.0973 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -130.0932 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 44.1408 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -37.1269 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 142.3461 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 166.1635 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -14.3635 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 151.3104 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -30.0158 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) -52.2055 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,15) 126.4683 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -37.1251 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 142.3479 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) 166.1855 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) -14.3415 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,14) 151.3026 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,15) -30.024 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,14) -52.2335 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,15) 126.4399 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -1.2073 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) 178.5166 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) 179.3569 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) -0.9193 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 39.9532 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,11) -139.7846 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,6) -139.7855 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,11) 40.4767 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -1.205 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,12) 179.3592 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) 178.5178 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) -0.918 calculate D2E/DX2 analytically ! ! D33 D(1,7,15,8) 19.488 calculate D2E/DX2 analytically ! ! D34 D(1,7,15,16) 131.8465 calculate D2E/DX2 analytically ! ! D35 D(1,7,15,17) -93.9539 calculate D2E/DX2 analytically ! ! D36 D(13,7,15,8) -161.2831 calculate D2E/DX2 analytically ! ! D37 D(13,7,15,16) -48.9246 calculate D2E/DX2 analytically ! ! D38 D(13,7,15,17) 85.275 calculate D2E/DX2 analytically ! ! D39 D(2,8,15,7) 19.5024 calculate D2E/DX2 analytically ! ! D40 D(2,8,15,16) -93.9415 calculate D2E/DX2 analytically ! ! D41 D(2,8,15,17) 131.8668 calculate D2E/DX2 analytically ! ! D42 D(14,8,15,7) -161.2688 calculate D2E/DX2 analytically ! ! D43 D(14,8,15,16) 85.2873 calculate D2E/DX2 analytically ! ! D44 D(14,8,15,17) -48.9044 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901727 1.887438 0.166856 2 6 0 -0.904852 -0.585904 -0.166829 3 6 0 0.343518 -0.783372 0.465644 4 6 0 1.406491 0.032913 0.391311 5 6 0 1.404269 1.265242 -0.409326 6 6 0 0.341935 2.083071 -0.475367 7 6 0 -2.038288 2.017165 0.654564 8 6 0 -2.045418 -0.713896 -0.645532 9 1 0 0.382107 -1.705693 1.067228 10 1 0 2.330858 -0.181122 0.931875 11 1 0 2.324695 1.477921 -0.957093 12 1 0 0.377165 3.005321 -1.077269 13 1 0 -2.651350 2.598557 1.305191 14 1 0 -2.664542 -1.294224 -1.291339 15 16 0 -3.335071 0.652580 0.009782 16 8 0 -4.030389 0.092679 1.139511 17 8 0 -4.038801 1.213311 -1.114310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.495752 0.000000 3 C 2.961948 1.413309 0.000000 4 C 2.969431 2.456982 1.342295 0.000000 5 C 2.456976 2.969442 2.467303 1.469579 0.000000 6 C 1.413301 2.961942 3.016952 2.467298 1.342296 7 C 1.243567 2.955560 3.681263 3.984102 3.680822 8 C 2.955493 1.243556 2.635632 3.680821 3.984109 9 H 3.920395 2.105490 1.101849 2.128140 3.471525 10 H 3.913285 3.441048 2.128284 1.092005 2.179303 11 H 3.441042 3.913294 3.326062 2.179298 1.092001 12 H 2.105487 3.920379 4.090954 3.471520 2.128137 13 H 2.205147 3.918915 4.594727 4.887104 4.600580 14 H 3.918778 2.205164 3.520850 4.600643 4.887129 15 S 2.733259 2.733313 3.975146 4.797079 4.797119 16 O 3.735738 3.454849 4.511389 5.488447 5.771422 17 O 3.455006 3.735845 5.068305 5.771607 5.488780 6 7 8 9 10 6 C 0.000000 7 C 2.635631 0.000000 8 C 3.681227 3.024730 0.000000 9 H 4.090960 4.459628 3.132106 0.000000 10 H 3.326066 4.898858 4.682291 2.477956 0.000000 11 H 2.128287 4.682291 4.898880 4.243457 2.514093 12 H 1.101850 3.132110 4.459583 5.176152 4.243466 13 H 3.520776 1.066385 3.891634 5.271154 5.717375 14 H 4.594653 3.891533 1.066378 3.874818 5.579937 15 S 3.975179 1.989844 1.989949 4.527368 5.800695 16 O 5.068206 2.811990 2.788736 4.765448 6.370521 17 O 4.511716 2.788753 2.812019 5.729234 6.834023 11 12 13 14 15 11 H 0.000000 12 H 2.477957 0.000000 13 H 5.579855 3.874722 0.000000 14 H 5.717429 5.271043 4.679304 0.000000 15 S 5.800775 4.527445 2.435649 2.435687 0.000000 16 O 6.833867 5.729235 2.865070 3.114172 1.439876 17 O 6.370936 4.765860 3.114147 2.864901 1.439874 16 17 16 O 0.000000 17 O 2.517061 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 -0.633692 1.193705 -0.363635 2 6 0 -0.633697 -1.193681 0.363804 3 6 0 -1.879693 -1.490271 -0.233668 4 6 0 -2.942356 -0.672578 -0.295975 5 6 0 -2.942409 0.672551 0.295878 6 6 0 -1.879749 1.490259 0.233707 7 6 0 0.504889 1.243147 -0.861277 8 6 0 0.504868 -1.243047 0.861461 9 1 0 -1.916569 -2.497392 -0.679109 10 1 0 -3.864727 -0.970753 -0.798764 11 1 0 -3.864845 0.970698 0.798555 12 1 0 -1.916692 2.497367 0.679175 13 1 0 1.120950 1.712187 -1.594521 14 1 0 1.121002 -1.711914 1.594745 15 16 0 1.798107 0.000029 -0.000044 16 8 0 2.497492 -0.734465 -1.022112 17 8 0 2.497783 0.734320 1.021969 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1214358 0.7058814 0.6134112 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.197503990962 2.255774736787 -0.687170910497 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 -1.197514035256 -2.255730376429 0.687489003542 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 -3.552104191195 -2.816204217580 -0.441568720118 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 -5.560246507345 -1.270988222810 -0.559311508088 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.560347202123 1.270937409708 0.559127504874 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 -3.552210118228 2.816180852934 0.441642720583 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 0.954101927708 2.349208261016 -1.627577901375 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 0.954062555214 -2.349019253537 1.627924896040 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 -3.621789691046 -4.719387711663 -1.283329217629 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 -7.303275337676 -1.834457277797 -1.509445864044 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 -7.303499141573 1.834354236599 1.509050622529 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 -3.622022137078 4.719339097381 1.283454837706 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 2.118289336223 3.235564547594 -3.013208569280 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 2.118385831685 -3.235048424018 3.013630631218 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 3.397929786180 0.000055029743 -0.000082778228 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 4.719575508604 -1.387938353961 -1.931510915116 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 4.720124983108 1.387663343396 1.931241102790 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 315.0491202974 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_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.130438894606 A.U. after 2 cycles NFock= 1 Conv=0.70D-09 -V/T= 1.0040 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=3.88D-01 Max=7.13D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=7.17D-02 Max=4.86D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=1.91D-02 Max=2.68D-01 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=6.67D-03 Max=8.19D-02 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=1.78D-03 Max=1.86D-02 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=6.52D-04 Max=6.63D-03 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=1.24D-04 Max=1.05D-03 NDo= 54 LinEq1: Iter= 7 NonCon= 54 RMS=2.56D-05 Max=3.50D-04 NDo= 54 LinEq1: Iter= 8 NonCon= 54 RMS=5.53D-06 Max=7.25D-05 NDo= 54 LinEq1: Iter= 9 NonCon= 52 RMS=1.26D-06 Max=1.20D-05 NDo= 54 LinEq1: Iter= 10 NonCon= 23 RMS=1.99D-07 Max=1.70D-06 NDo= 54 LinEq1: Iter= 11 NonCon= 3 RMS=4.62D-08 Max=8.37D-07 NDo= 54 LinEq1: Iter= 12 NonCon= 1 RMS=1.09D-08 Max=1.32D-07 NDo= 54 LinEq1: Iter= 13 NonCon= 0 RMS=1.81D-09 Max=1.24D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 115.40 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 -- -1.16752 -1.08528 -1.06181 -1.01265 -1.01119 Alpha occ. eigenvalues -- -0.96297 -0.86749 -0.78231 -0.74743 -0.69363 Alpha occ. eigenvalues -- -0.66262 -0.63914 -0.59972 -0.58119 -0.55596 Alpha occ. eigenvalues -- -0.55162 -0.53401 -0.52755 -0.48953 -0.47271 Alpha occ. eigenvalues -- -0.45816 -0.43537 -0.42928 -0.42249 -0.41072 Alpha occ. eigenvalues -- -0.39420 -0.39188 -0.28908 Alpha virt. eigenvalues -- -0.06806 -0.00664 0.00526 0.01372 0.03274 Alpha virt. eigenvalues -- 0.05341 0.07920 0.08575 0.11162 0.12154 Alpha virt. eigenvalues -- 0.13679 0.14575 0.16715 0.17395 0.18466 Alpha virt. eigenvalues -- 0.19053 0.19483 0.19600 0.20049 0.20216 Alpha virt. eigenvalues -- 0.21672 0.21710 0.29170 0.29291 0.29813 Alpha virt. eigenvalues -- 0.30813 0.33714 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16752 -1.08528 -1.06181 -1.01265 -1.01119 1 1 C 1S 0.04764 0.24741 0.02884 0.36329 -0.37359 2 1PX 0.04280 -0.08292 0.00776 0.18135 0.02263 3 1PY -0.01116 -0.01136 0.00710 -0.00585 -0.05908 4 1PZ -0.00445 0.03663 0.00620 -0.05663 -0.00844 5 2 C 1S 0.04764 0.24746 -0.02885 0.36524 0.37172 6 1PX 0.04280 -0.08291 -0.00779 0.18127 -0.02353 7 1PY 0.01116 0.01135 0.00709 0.00555 -0.05911 8 1PZ 0.00445 -0.03665 0.00619 0.05661 -0.00873 9 3 C 1S -0.00062 0.39146 -0.01840 -0.02493 0.41044 10 1PX 0.00834 -0.04670 -0.00590 0.14679 0.02224 11 1PY 0.00107 0.11365 -0.00019 -0.03667 0.01671 12 1PZ 0.00123 0.02300 -0.00146 0.03458 0.02562 13 4 C 1S -0.00525 0.43919 -0.00625 -0.22315 0.20264 14 1PX 0.00031 0.11038 -0.00379 0.00925 0.08971 15 1PY 0.00036 0.03539 0.00474 -0.03356 -0.14540 16 1PZ -0.00031 0.04583 0.00022 -0.01500 -0.01107 17 5 C 1S -0.00525 0.43916 0.00631 -0.22413 -0.20156 18 1PX 0.00031 0.11038 0.00379 0.00880 -0.08977 19 1PY -0.00037 -0.03541 0.00474 0.03285 -0.14556 20 1PZ 0.00031 -0.04582 0.00022 0.01495 -0.01115 21 6 C 1S -0.00062 0.39141 0.01844 -0.02697 -0.41036 22 1PX 0.00834 -0.04669 0.00588 0.14665 -0.02297 23 1PY -0.00107 -0.11364 -0.00021 0.03675 0.01653 24 1PZ -0.00123 -0.02300 -0.00146 -0.03443 0.02579 25 7 C 1S 0.11515 0.09447 0.01727 0.40223 -0.23987 26 1PX 0.03985 -0.06859 -0.00951 -0.13356 0.11548 27 1PY -0.04003 -0.01041 0.01379 -0.02156 -0.01685 28 1PZ 0.03059 0.03184 0.02645 0.07182 -0.04558 29 8 C 1S 0.11514 0.09450 -0.01729 0.40350 0.23780 30 1PX 0.03984 -0.06860 0.00952 -0.13418 -0.11480 31 1PY 0.04002 0.01041 0.01378 0.02146 -0.01697 32 1PZ -0.03060 -0.03186 0.02645 -0.07206 -0.04522 33 9 H 1S -0.00016 0.12536 -0.00784 -0.00173 0.17055 34 10 H 1S -0.00218 0.14406 -0.00206 -0.09558 0.07713 35 11 H 1S -0.00218 0.14405 0.00208 -0.09595 -0.07666 36 12 H 1S -0.00016 0.12534 0.00785 -0.00258 -0.17056 37 13 H 1S 0.05180 0.01862 -0.00160 0.12652 -0.07462 38 14 H 1S 0.05180 0.01862 0.00159 0.12691 0.07396 39 15 S 1S 0.64297 0.00360 0.00000 0.03780 -0.00011 40 1PX 0.18920 -0.04184 0.00006 -0.19553 0.00051 41 1PY -0.00003 -0.00001 0.27583 -0.00007 -0.03686 42 1PZ -0.00001 -0.00001 0.37758 0.00016 0.05306 43 1D 0 0.03025 -0.00317 -0.00001 -0.01560 0.00004 44 1D+1 0.00001 0.00000 0.07994 0.00000 0.00093 45 1D-1 0.07163 -0.00440 -0.00001 -0.02977 0.00008 46 1D+2 -0.00454 0.00160 0.00002 0.00412 -0.00001 47 1D-2 0.00000 0.00000 0.05651 0.00003 0.01181 48 16 O 1S 0.42076 -0.02463 -0.58754 -0.14594 -0.03682 49 1PX -0.11010 -0.00167 0.12111 -0.01292 0.00545 50 1PY 0.14159 -0.00594 -0.08858 -0.02729 -0.01496 51 1PZ 0.19683 -0.00800 -0.12404 -0.03704 0.00030 52 17 O 1S 0.42076 -0.02467 0.58754 -0.14569 0.03757 53 1PX -0.11015 -0.00166 -0.12115 -0.01295 -0.00539 54 1PY -0.14156 0.00595 -0.08854 0.02720 -0.01510 55 1PZ -0.19682 0.00801 -0.12403 0.03703 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -0.96297 -0.86749 -0.78231 -0.74743 -0.69363 1 1 C 1S 0.22274 -0.14478 0.22070 -0.16439 -0.13680 2 1PX 0.23534 0.21702 -0.18136 -0.05959 0.09437 3 1PY 0.00896 -0.05390 0.06043 -0.00208 0.13559 4 1PZ -0.11467 -0.10446 0.09331 0.07190 -0.08322 5 2 C 1S -0.22270 -0.14477 -0.22066 -0.16440 -0.13678 6 1PX -0.23529 0.21705 0.18137 -0.05954 0.09435 7 1PY 0.00895 0.05391 0.06043 0.00207 -0.13559 8 1PZ -0.11466 0.10450 0.09333 -0.07188 0.08322 9 3 C 1S 0.25749 -0.27971 -0.08020 0.14993 0.11655 10 1PX -0.12848 -0.17344 -0.30362 -0.07371 -0.16448 11 1PY 0.02446 0.08369 0.06194 -0.07394 -0.21739 12 1PZ -0.04309 -0.02148 -0.09973 -0.07368 -0.11661 13 4 C 1S 0.22011 0.30014 0.27523 -0.07098 -0.01146 14 1PX 0.06045 -0.17418 -0.05414 0.09717 -0.05353 15 1PY -0.14500 0.16846 -0.13917 -0.15148 -0.22051 16 1PZ -0.03317 0.02947 -0.10157 -0.04205 -0.09125 17 5 C 1S -0.22013 0.30014 -0.27525 -0.07102 -0.01143 18 1PX -0.06045 -0.17416 0.05415 0.09717 -0.05355 19 1PY -0.14500 -0.16846 -0.13915 0.15146 0.22053 20 1PZ -0.03318 -0.02949 -0.10155 0.04205 0.09126 21 6 C 1S -0.25750 -0.27969 0.08019 0.14995 0.11653 22 1PX 0.12850 -0.17343 0.30364 -0.07367 -0.16452 23 1PY 0.02446 -0.08369 0.06195 0.07394 0.21736 24 1PZ -0.04308 0.02146 -0.09969 0.07366 0.11660 25 7 C 1S 0.39606 0.20066 -0.22517 0.01544 0.19478 26 1PX -0.08910 0.06985 -0.16131 0.23715 0.09373 27 1PY 0.01103 -0.02716 -0.00190 -0.06316 0.16360 28 1PZ 0.02662 -0.02087 0.09102 -0.01129 -0.15844 29 8 C 1S -0.39597 0.20071 0.22519 0.01550 0.19478 30 1PX 0.08910 0.06983 0.16127 0.23716 0.09374 31 1PY 0.01104 0.02715 -0.00190 0.06314 -0.16358 32 1PZ 0.02661 0.02087 0.09103 0.01131 0.15845 33 9 H 1S 0.11084 -0.15524 -0.04019 0.12582 0.20816 34 10 H 1S 0.09948 0.18411 0.19978 -0.04716 0.08549 35 11 H 1S -0.09949 0.18410 -0.19979 -0.04719 0.08551 36 12 H 1S -0.11085 -0.15523 0.04019 0.12583 0.20813 37 13 H 1S 0.15597 0.11439 -0.19551 0.07312 0.23236 38 14 H 1S -0.15593 0.11442 0.19552 0.07319 0.23235 39 15 S 1S 0.00003 0.11214 -0.00005 0.41319 -0.21456 40 1PX -0.00004 -0.13308 0.00002 -0.15776 0.02586 41 1PY 0.10550 0.00001 -0.14173 0.00001 0.00000 42 1PZ -0.08109 0.00001 0.10652 0.00002 0.00000 43 1D 0 0.00000 -0.00830 0.00000 -0.00628 0.00212 44 1D+1 0.00828 0.00000 -0.01155 0.00000 0.00000 45 1D-1 0.00000 -0.02526 0.00000 -0.03021 -0.01096 46 1D+2 0.00000 -0.00086 0.00000 -0.00652 -0.00667 47 1D-2 -0.01723 0.00000 0.00947 0.00000 0.00000 48 16 O 1S 0.01228 -0.13686 0.01370 -0.40843 0.19758 49 1PX -0.00080 -0.03192 0.00312 -0.12804 0.07160 50 1PY 0.02706 -0.00165 -0.05409 0.08511 -0.06875 51 1PZ -0.01652 -0.00351 0.03957 0.11616 -0.10044 52 17 O 1S -0.01234 -0.13686 -0.01361 -0.40843 0.19757 53 1PX 0.00079 -0.03192 -0.00310 -0.12808 0.07162 54 1PY 0.02707 0.00165 -0.05408 -0.08508 0.06873 55 1PZ -0.01651 0.00352 0.03959 -0.11614 0.10043 11 12 13 14 15 O O O O O Eigenvalues -- -0.66262 -0.63914 -0.59972 -0.58119 -0.55596 1 1 C 1S 0.13738 -0.07849 0.06185 -0.06209 0.01777 2 1PX 0.17085 -0.09547 -0.22591 0.17249 0.11069 3 1PY -0.05677 -0.06127 0.18911 0.10781 0.06140 4 1PZ -0.10572 -0.03739 0.01787 0.05890 -0.20142 5 2 C 1S -0.13737 -0.07846 0.06185 0.06210 0.01775 6 1PX -0.17085 -0.09546 -0.22590 -0.17250 0.11071 7 1PY -0.05676 0.06128 -0.18911 0.10780 -0.06135 8 1PZ -0.10574 0.03741 -0.01788 0.05888 0.20138 9 3 C 1S 0.15267 0.00912 -0.01210 -0.00131 -0.01665 10 1PX 0.09815 -0.05595 0.27689 -0.05092 -0.19259 11 1PY -0.13520 0.27000 -0.09522 0.39054 0.05654 12 1PZ -0.01455 0.07554 0.13857 0.25662 0.01388 13 4 C 1S -0.17554 -0.02408 0.01460 0.05773 0.00766 14 1PX 0.09916 0.36082 -0.20321 0.19247 0.12617 15 1PY 0.05456 0.08019 0.23466 -0.07425 -0.13106 16 1PZ 0.08919 0.11169 0.07892 0.19539 -0.00314 17 5 C 1S 0.17555 -0.02411 0.01458 -0.05773 0.00769 18 1PX -0.09914 0.36082 -0.20317 -0.19254 0.12611 19 1PY 0.05451 -0.08019 -0.23467 -0.07423 0.13107 20 1PZ 0.08915 -0.11164 -0.07896 0.19539 0.00318 21 6 C 1S -0.15267 0.00913 -0.01210 0.00131 -0.01668 22 1PX -0.09813 -0.05592 0.27689 0.05089 -0.19256 23 1PY -0.13525 -0.26994 0.09522 0.39056 -0.05654 24 1PZ -0.01458 -0.07552 -0.13854 0.25663 -0.01394 25 7 C 1S -0.09069 0.11776 0.02148 -0.00147 -0.01004 26 1PX -0.34931 0.17233 0.11140 -0.04269 -0.25156 27 1PY -0.06845 0.05284 0.21670 0.05759 0.12782 28 1PZ 0.16210 -0.19269 -0.19319 0.10955 -0.07173 29 8 C 1S 0.09071 0.11776 0.02149 0.00146 -0.01005 30 1PX 0.34934 0.17229 0.11143 0.04268 -0.25153 31 1PY -0.06841 -0.05280 -0.21667 0.05760 -0.12774 32 1PZ 0.16211 0.19270 0.19320 0.10954 0.07163 33 9 H 1S 0.15395 -0.17339 0.01136 -0.31789 -0.04686 34 10 H 1S -0.17465 -0.26168 0.05919 -0.12952 -0.04767 35 11 H 1S 0.17462 -0.26167 0.05916 0.12956 -0.04761 36 12 H 1S -0.15398 -0.17334 0.01135 0.31791 -0.04688 37 13 H 1S -0.25897 0.21897 0.19911 -0.05332 -0.03589 38 14 H 1S 0.25899 0.21895 0.19910 0.05331 -0.03598 39 15 S 1S -0.00001 -0.08397 0.00924 0.00000 -0.04081 40 1PX -0.00002 -0.02471 0.19686 0.00001 0.41773 41 1PY -0.19678 0.00003 -0.00001 -0.02004 -0.00012 42 1PZ 0.15742 -0.00001 -0.00001 0.06701 -0.00001 43 1D 0 0.00000 0.00423 0.00250 0.00000 -0.02009 44 1D+1 -0.00380 0.00000 0.00000 -0.00048 -0.00001 45 1D-1 0.00000 -0.01867 -0.00195 0.00000 0.01151 46 1D+2 0.00000 -0.00679 0.00085 0.00000 0.04209 47 1D-2 -0.00240 0.00000 0.00000 -0.00445 -0.00001 48 16 O 1S 0.01848 0.08287 -0.12030 0.04241 -0.18001 49 1PX 0.01129 0.02727 0.04543 0.04062 0.18181 50 1PY -0.11666 -0.04038 0.09572 -0.05003 0.20414 51 1PZ 0.07874 -0.06985 0.12501 0.00195 0.28677 52 17 O 1S -0.01848 0.08286 -0.12032 -0.04243 -0.17996 53 1PX -0.01131 0.02728 0.04538 -0.04063 0.18178 54 1PY -0.11666 0.04040 -0.09572 -0.05003 -0.20423 55 1PZ 0.07875 0.06983 -0.12504 0.00194 -0.28671 16 17 18 19 20 O O O O O Eigenvalues -- -0.55162 -0.53401 -0.52755 -0.48953 -0.47271 1 1 C 1S 0.06062 0.06175 0.07901 -0.09788 -0.01823 2 1PX 0.00308 -0.08357 -0.21285 0.19854 0.11509 3 1PY -0.06766 -0.00681 0.09284 0.15497 -0.02220 4 1PZ 0.19813 0.04682 0.06807 0.02810 0.23540 5 2 C 1S -0.06059 -0.06175 -0.07902 -0.09787 0.01823 6 1PX -0.00307 0.08354 0.21284 0.19852 -0.11512 7 1PY -0.06766 -0.00680 0.09285 -0.15499 -0.02221 8 1PZ 0.19822 0.04681 0.06802 -0.02810 0.23549 9 3 C 1S 0.02438 0.03479 0.06709 0.01362 -0.03953 10 1PX -0.11515 -0.14859 -0.25123 -0.04019 -0.05127 11 1PY -0.11439 -0.00947 -0.09625 -0.21566 -0.24749 12 1PZ 0.04749 0.00439 -0.08280 -0.13387 0.29254 13 4 C 1S -0.03825 -0.03798 -0.08843 0.05192 0.00913 14 1PX 0.03393 0.14225 0.22533 0.16429 -0.26330 15 1PY -0.04292 -0.05005 -0.06219 0.38561 -0.10877 16 1PZ 0.11407 0.13769 0.18365 0.19792 0.22776 17 5 C 1S 0.03825 0.03798 0.08844 0.05190 -0.00913 18 1PX -0.03393 -0.14229 -0.22537 0.16434 0.26328 19 1PY -0.04288 -0.05010 -0.06227 -0.38561 -0.10876 20 1PZ 0.11406 0.13766 0.18360 -0.19792 0.22774 21 6 C 1S -0.02438 -0.03479 -0.06709 0.01363 0.03953 22 1PX 0.11509 0.14862 0.25127 -0.04023 0.05119 23 1PY -0.11438 -0.00944 -0.09622 0.21569 -0.24745 24 1PZ 0.04748 0.00440 -0.08276 0.13390 0.29245 25 7 C 1S -0.05078 -0.02708 0.00019 0.00440 0.07113 26 1PX 0.09521 0.02463 0.10612 -0.04330 0.11227 27 1PY -0.14973 -0.05015 0.17300 0.08888 0.05813 28 1PZ 0.25894 -0.02073 -0.15534 0.15803 0.13318 29 8 C 1S 0.05077 0.02708 -0.00019 0.00440 -0.07115 30 1PX -0.09530 -0.02460 -0.10608 -0.04328 -0.11232 31 1PY -0.14972 -0.05014 0.17298 -0.08895 0.05814 32 1PZ 0.25900 -0.02071 -0.15540 -0.15801 0.13322 33 9 H 1S 0.07686 0.02718 0.13212 0.20946 0.06602 34 10 H 1S -0.07141 -0.14768 -0.24412 -0.23880 0.12729 35 11 H 1S 0.07140 0.14768 0.24411 -0.23882 -0.12731 36 12 H 1S -0.07687 -0.02716 -0.13209 0.20950 -0.06601 37 13 H 1S -0.14252 -0.00503 0.16770 -0.07244 0.04247 38 14 H 1S 0.14248 0.00504 -0.16770 -0.07242 -0.04248 39 15 S 1S 0.00000 0.00000 0.00000 0.00494 0.00001 40 1PX 0.00009 -0.00005 -0.00003 -0.00409 -0.00003 41 1PY 0.41928 -0.10916 -0.04921 0.00001 -0.12296 42 1PZ -0.15784 -0.31149 0.18107 -0.00001 0.06646 43 1D 0 0.00000 0.00001 0.00000 -0.01162 0.00001 44 1D+1 -0.00096 -0.06151 0.02701 0.00000 0.00525 45 1D-1 0.00000 0.00001 0.00000 0.01011 0.00001 46 1D+2 0.00002 -0.00001 0.00000 -0.00675 -0.00002 47 1D-2 0.01982 -0.03314 0.01765 0.00000 -0.06332 48 16 O 1S 0.11009 -0.29487 0.10932 -0.00103 -0.02247 49 1PX 0.11980 -0.33841 0.12638 -0.01032 -0.01148 50 1PY 0.23717 0.28154 -0.19289 -0.02814 -0.16287 51 1PZ -0.30014 0.23645 -0.03912 0.02024 0.21515 52 17 O 1S -0.11012 0.29489 -0.10930 -0.00103 0.02247 53 1PX -0.11973 0.33848 -0.12648 -0.01031 0.01139 54 1PY 0.23716 0.28147 -0.19281 0.02816 -0.16289 55 1PZ -0.30019 0.23646 -0.03907 -0.02025 0.21517 21 22 23 24 25 O O O O O Eigenvalues -- -0.45816 -0.43537 -0.42928 -0.42249 -0.41072 1 1 C 1S -0.00105 0.01095 0.02074 0.00794 0.02214 2 1PX 0.07501 0.06419 -0.06414 0.07693 -0.10827 3 1PY -0.12309 0.22407 -0.17885 0.16396 -0.22124 4 1PZ 0.27252 0.15922 -0.11652 0.14603 -0.18928 5 2 C 1S -0.00106 0.01093 -0.02075 0.00793 -0.02215 6 1PX 0.07499 0.06423 0.06413 0.07696 0.10824 7 1PY 0.12309 -0.22420 -0.17881 -0.16403 -0.22121 8 1PZ -0.27244 -0.15926 -0.11648 -0.14606 -0.18920 9 3 C 1S -0.00361 -0.02347 -0.02976 -0.02121 -0.03316 10 1PX 0.11786 0.01595 -0.04892 0.03704 -0.05088 11 1PY 0.08760 0.16101 -0.01575 0.12736 0.00048 12 1PZ -0.22515 -0.02827 0.12904 -0.10284 0.11735 13 4 C 1S -0.00109 0.01435 0.02888 0.01513 0.03409 14 1PX 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1PX 0.00000 0.00000 0.00000 1.71845 50 1PY 0.00000 0.00000 0.00000 0.00000 1.62818 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 1.53977 52 17 O 1S 0.00000 1.87824 53 1PX 0.00000 0.00000 1.71839 54 1PY 0.00000 0.00000 0.00000 1.62822 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.53979 Gross orbital populations: 1 1 1 C 1S 1.12095 2 1PX 0.94529 3 1PY 0.95585 4 1PZ 0.96158 5 2 C 1S 1.12095 6 1PX 0.94526 7 1PY 0.95569 8 1PZ 0.96148 9 3 C 1S 1.08982 10 1PX 0.95075 11 1PY 1.06710 12 1PZ 1.02667 13 4 C 1S 1.10881 14 1PX 1.03908 15 1PY 0.97442 16 1PZ 0.99946 17 5 C 1S 1.10881 18 1PX 1.03914 19 1PY 0.97446 20 1PZ 0.99960 21 6 C 1S 1.08982 22 1PX 0.95071 23 1PY 1.06706 24 1PZ 1.02656 25 7 C 1S 1.15394 26 1PX 1.05831 27 1PY 1.10737 28 1PZ 1.08441 29 8 C 1S 1.15396 30 1PX 1.05834 31 1PY 1.10741 32 1PZ 1.08444 33 9 H 1S 0.82524 34 10 H 1S 0.84076 35 11 H 1S 0.84075 36 12 H 1S 0.82527 37 13 H 1S 0.77678 38 14 H 1S 0.77675 39 15 S 1S 1.61394 40 1PX 0.82979 41 1PY 0.71244 42 1PZ 0.71200 43 1D 0 0.10049 44 1D+1 0.08460 45 1D-1 0.13530 46 1D+2 0.04529 47 1D-2 0.06383 48 16 O 1S 1.87824 49 1PX 1.71845 50 1PY 1.62818 51 1PZ 1.53977 52 17 O 1S 1.87824 53 1PX 1.71839 54 1PY 1.62822 55 1PZ 1.53979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.983670 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.983385 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.134341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.121785 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122008 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.134146 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 4.404027 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.404140 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.825244 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.840764 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840749 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825266 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 0.776779 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.776752 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.297673 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.764636 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.764636 Mulliken charges: 1 1 C 0.016330 2 C 0.016615 3 C -0.134341 4 C -0.121785 5 C -0.122008 6 C -0.134146 7 C -0.404027 8 C -0.404140 9 H 0.174756 10 H 0.159236 11 H 0.159251 12 H 0.174734 13 H 0.223221 14 H 0.223248 15 S 1.702327 16 O -0.764636 17 O -0.764636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016330 2 C 0.016615 3 C 0.040415 4 C 0.037451 5 C 0.037244 6 C 0.040587 7 C -0.180806 8 C -0.180891 15 S 1.702327 16 O -0.764636 17 O -0.764636 APT charges: 1 1 C 0.025402 2 C 0.026241 3 C -0.149187 4 C -0.194470 5 C -0.194762 6 C -0.148655 7 C -0.283911 8 C -0.284643 9 H 0.203680 10 H 0.220913 11 H 0.220963 12 H 0.203658 13 H 0.274291 14 H 0.274379 15 S 1.615818 16 O -0.905283 17 O -0.905271 Sum of APT charges = -0.00084 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025402 2 C 0.026241 3 C 0.054493 4 C 0.026442 5 C 0.026201 6 C 0.055003 7 C -0.009620 8 C -0.010264 15 S 1.615818 16 O -0.905283 17 O -0.905271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3687 Y= 0.0000 Z= 0.0001 Tot= 6.3687 N-N= 3.150491202974D+02 E-N=-5.608013487098D+02 KE=-3.256099305878D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167517 -0.919082 2 O -1.085276 -1.066115 3 O -1.061813 -0.849054 4 O -1.012646 -0.969012 5 O -1.011192 -0.993135 6 O -0.962972 -0.926145 7 O -0.867493 -0.834268 8 O -0.782307 -0.745534 9 O -0.747430 -0.655294 10 O -0.693634 -0.655488 11 O -0.662616 -0.619794 12 O -0.639139 -0.607924 13 O -0.599716 -0.520009 14 O -0.581194 -0.548875 15 O -0.555962 -0.436874 16 O -0.551625 -0.452545 17 O -0.534008 -0.400950 18 O -0.527552 -0.475506 19 O -0.489532 -0.465821 20 O -0.472714 -0.428100 21 O -0.458161 -0.367896 22 O -0.435371 -0.356403 23 O -0.429277 -0.325923 24 O -0.422490 -0.311083 25 O -0.410721 -0.338445 26 O -0.394198 -0.351634 27 O -0.391877 -0.363627 28 O -0.289075 -0.295960 29 V -0.068063 -0.298069 30 V -0.006644 -0.230049 31 V 0.005262 -0.247743 32 V 0.013724 -0.272689 33 V 0.032738 -0.251164 34 V 0.053413 -0.224637 35 V 0.079197 -0.155913 36 V 0.085755 -0.107688 37 V 0.111624 -0.057867 38 V 0.121537 -0.210837 39 V 0.136787 -0.220863 40 V 0.145747 -0.207081 41 V 0.167155 -0.193935 42 V 0.173953 -0.199894 43 V 0.184665 -0.240783 44 V 0.190531 -0.239749 45 V 0.194829 -0.226096 46 V 0.196003 -0.230027 47 V 0.200485 -0.237666 48 V 0.202164 -0.229385 49 V 0.216719 -0.152565 50 V 0.217100 -0.150932 51 V 0.291700 -0.117873 52 V 0.292914 -0.094011 53 V 0.298127 -0.108320 54 V 0.308135 -0.074762 55 V 0.337136 -0.028931 Total kinetic energy from orbitals=-3.256099305878D+01 Exact polarizability: 180.371 -0.012 110.677 0.003 1.762 55.159 Approx polarizability: 161.026 -0.006 84.931 0.004 2.760 48.390 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 --- -615.7185 -2.9119 -0.9919 -0.2266 1.3962 3.7393 Low frequencies --- 4.5714 27.5570 87.3040 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 44.2808290 61.1341155 72.3842958 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 -- -615.7185 27.5527 87.3035 Red. masses -- 7.2022 6.0375 3.7806 Frc consts -- 1.6087 0.0027 0.0170 IR Inten -- 0.1312 1.1665 0.5826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.29 -0.09 0.01 -0.04 -0.12 0.00 -0.01 0.00 2 6 -0.03 -0.29 0.09 -0.01 -0.04 -0.12 0.00 0.01 0.00 3 6 -0.01 -0.01 -0.07 -0.08 0.02 0.02 -0.08 -0.03 0.17 4 6 0.01 0.01 0.00 -0.06 0.06 0.15 -0.09 -0.06 0.14 5 6 0.01 -0.01 0.00 0.06 0.06 0.15 -0.09 0.06 -0.14 6 6 -0.01 0.01 0.07 0.08 0.02 0.02 -0.08 0.03 -0.17 7 6 -0.21 0.24 -0.21 -0.03 -0.13 -0.20 0.02 0.10 0.08 8 6 -0.21 -0.24 0.21 0.03 -0.13 -0.20 0.02 -0.10 -0.08 9 1 -0.07 0.01 -0.11 -0.18 0.03 0.01 -0.14 -0.11 0.35 10 1 -0.03 -0.01 0.06 -0.13 0.10 0.26 -0.15 -0.20 0.31 11 1 -0.03 0.01 -0.06 0.13 0.10 0.26 -0.15 0.20 -0.31 12 1 -0.07 -0.01 0.11 0.18 0.03 0.01 -0.14 0.11 -0.35 13 1 0.24 -0.37 -0.15 -0.03 -0.29 -0.30 0.10 0.16 0.19 14 1 0.24 0.37 0.15 0.03 -0.29 -0.30 0.10 -0.16 -0.19 15 16 0.16 0.00 0.00 0.00 -0.03 0.02 0.07 0.00 0.00 16 8 0.02 -0.03 -0.04 0.26 0.10 0.09 0.06 0.12 -0.09 17 8 0.02 0.03 0.04 -0.26 0.10 0.09 0.06 -0.12 0.09 4 5 6 A A A Frequencies -- 116.8551 150.2172 186.4039 Red. masses -- 6.0722 8.7759 7.4688 Frc consts -- 0.0489 0.1167 0.1529 IR Inten -- 30.4147 1.2318 1.5769 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.10 0.16 0.05 0.19 -0.17 -0.03 0.02 0.20 2 6 -0.04 -0.10 0.16 0.05 -0.19 0.17 0.03 0.02 0.20 3 6 -0.07 -0.02 0.10 0.08 -0.12 0.12 0.07 0.08 0.11 4 6 0.03 0.08 -0.13 0.19 0.01 -0.04 0.09 0.08 -0.17 5 6 -0.03 0.08 -0.13 0.19 -0.01 0.04 -0.09 0.08 -0.17 6 6 0.07 -0.02 0.10 0.08 0.12 -0.12 -0.07 0.08 0.11 7 6 0.01 -0.17 0.00 0.12 -0.04 -0.06 -0.10 -0.10 0.07 8 6 -0.01 -0.17 0.00 0.12 0.04 0.06 0.10 -0.10 0.07 9 1 -0.13 -0.08 0.25 0.03 -0.12 0.12 0.11 0.06 0.14 10 1 0.08 0.09 -0.26 0.25 0.15 -0.23 0.22 0.06 -0.38 11 1 -0.08 0.09 -0.26 0.25 -0.15 0.24 -0.22 0.06 -0.38 12 1 0.13 -0.08 0.25 0.03 0.12 -0.12 -0.11 0.06 0.14 13 1 -0.32 -0.09 -0.25 0.07 -0.11 -0.17 -0.04 -0.19 0.06 14 1 0.32 -0.09 -0.25 0.07 0.11 0.17 0.04 -0.19 0.06 15 16 0.00 0.23 -0.16 -0.18 0.00 0.00 0.00 -0.22 0.01 16 8 0.03 -0.07 0.08 -0.17 0.22 -0.17 0.14 0.15 -0.15 17 8 -0.03 -0.07 0.08 -0.17 -0.22 0.17 -0.14 0.15 -0.15 7 8 9 A A A Frequencies -- 195.5265 228.2187 250.2386 Red. masses -- 6.0659 5.3776 5.7501 Frc consts -- 0.1366 0.1650 0.2121 IR Inten -- 0.0538 7.7401 12.7600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.19 -0.06 0.07 0.06 0.04 -0.16 0.10 0.02 2 6 -0.06 0.19 0.06 -0.07 0.06 0.04 0.16 0.10 0.02 3 6 0.00 0.10 -0.05 -0.03 -0.06 0.04 0.21 0.14 -0.07 4 6 -0.06 0.02 -0.04 -0.03 -0.06 0.01 0.10 0.01 0.07 5 6 -0.06 -0.02 0.04 0.03 -0.06 0.01 -0.10 0.01 0.07 6 6 0.00 -0.10 0.05 0.03 -0.06 0.04 -0.21 0.14 -0.07 7 6 -0.11 -0.17 -0.16 0.08 0.20 0.08 -0.18 -0.01 -0.04 8 6 -0.11 0.17 0.16 -0.08 0.20 0.08 0.18 -0.01 -0.04 9 1 0.13 0.13 -0.11 0.01 -0.08 0.10 0.32 0.21 -0.26 10 1 -0.04 0.01 -0.07 -0.04 -0.05 0.03 0.14 -0.09 0.04 11 1 -0.04 -0.01 0.07 0.04 -0.05 0.03 -0.14 -0.09 0.04 12 1 0.13 -0.13 0.11 -0.01 -0.08 0.10 -0.32 0.21 -0.26 13 1 -0.17 -0.34 -0.32 0.13 0.47 0.30 -0.20 -0.08 -0.10 14 1 -0.17 0.35 0.31 -0.13 0.47 0.30 0.20 -0.08 -0.10 15 16 0.08 0.00 0.00 0.00 -0.05 -0.17 0.00 0.00 -0.07 16 8 0.10 0.20 -0.13 0.23 -0.08 0.02 0.06 -0.18 0.09 17 8 0.10 -0.20 0.13 -0.23 -0.08 0.02 -0.06 -0.18 0.10 10 11 12 A A A Frequencies -- 285.9831 293.6139 342.6036 Red. masses -- 3.9700 6.5169 3.2795 Frc consts -- 0.1913 0.3310 0.2268 IR Inten -- 4.0134 44.6400 1.2732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.14 -0.03 0.13 -0.19 0.06 -0.06 -0.09 -0.20 2 6 0.01 0.14 -0.03 0.13 0.19 -0.06 -0.06 0.09 0.20 3 6 -0.03 -0.06 0.17 0.13 0.12 -0.05 0.00 0.10 0.07 4 6 -0.01 -0.04 -0.11 0.00 -0.04 0.10 -0.02 0.05 -0.11 5 6 0.01 -0.04 -0.11 0.00 0.04 -0.10 -0.02 -0.05 0.11 6 6 0.03 -0.06 0.17 0.13 -0.12 0.05 0.00 -0.10 -0.07 7 6 -0.09 0.11 -0.17 0.02 0.13 -0.11 0.03 0.14 0.02 8 6 0.09 0.11 -0.17 0.02 -0.13 0.11 0.03 -0.14 -0.02 9 1 -0.05 -0.20 0.49 0.21 0.10 -0.02 0.13 0.13 -0.02 10 1 0.02 -0.09 -0.11 -0.07 -0.25 0.37 0.10 0.15 -0.38 11 1 -0.02 -0.09 -0.11 -0.07 0.25 -0.37 0.10 -0.15 0.38 12 1 0.05 -0.20 0.49 0.21 -0.10 0.03 0.13 -0.13 0.02 13 1 -0.02 -0.13 -0.24 0.09 0.12 -0.03 0.15 0.31 0.25 14 1 0.02 -0.13 -0.24 0.09 -0.12 0.02 0.15 -0.31 -0.25 15 16 0.00 -0.03 0.06 0.03 0.00 0.00 0.02 0.00 0.00 16 8 -0.04 -0.06 0.04 -0.26 -0.07 -0.13 0.01 -0.01 0.01 17 8 0.04 -0.06 0.04 -0.26 0.07 0.13 0.01 0.01 -0.01 13 14 15 A A A Frequencies -- 425.9924 442.5686 499.9134 Red. masses -- 7.5280 5.0589 3.9334 Frc consts -- 0.8049 0.5838 0.5792 IR Inten -- 85.8033 3.7108 6.9914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.02 0.11 0.29 0.08 0.15 -0.08 0.23 2 6 -0.06 -0.03 -0.02 -0.11 0.29 0.08 -0.15 -0.07 0.22 3 6 -0.10 -0.08 0.07 0.01 0.02 -0.05 -0.02 -0.02 -0.07 4 6 0.01 0.05 -0.11 -0.09 -0.15 0.01 -0.03 -0.03 0.03 5 6 0.01 -0.05 0.11 0.09 -0.15 0.01 0.03 -0.03 0.04 6 6 -0.10 0.08 -0.07 -0.01 0.02 -0.05 0.02 -0.02 -0.07 7 6 0.01 -0.17 0.14 0.12 -0.17 0.02 -0.04 0.12 -0.17 8 6 0.01 0.17 -0.14 -0.12 -0.17 0.02 0.04 0.12 -0.16 9 1 -0.16 -0.11 0.16 0.28 0.01 -0.03 0.16 0.15 -0.47 10 1 0.08 0.23 -0.35 -0.15 -0.18 0.14 0.03 0.12 -0.15 11 1 0.08 -0.23 0.35 0.15 -0.18 0.14 -0.02 0.11 -0.14 12 1 -0.16 0.11 -0.16 -0.28 0.01 -0.03 -0.16 0.17 -0.49 13 1 -0.05 -0.22 0.06 0.01 -0.34 -0.22 -0.03 -0.04 -0.22 14 1 -0.05 0.22 -0.06 -0.01 -0.34 -0.22 0.03 -0.04 -0.22 15 16 0.27 0.00 0.00 0.00 0.02 -0.02 0.00 -0.02 0.03 16 8 -0.16 -0.14 -0.19 0.00 0.02 -0.02 -0.02 0.01 0.01 17 8 -0.16 0.14 0.19 0.00 0.02 -0.02 0.02 0.01 0.01 16 17 18 A A A Frequencies -- 500.3462 618.6331 731.4046 Red. masses -- 4.1087 4.7299 2.5014 Frc consts -- 0.6060 1.0665 0.7884 IR Inten -- 2.5159 2.1581 22.5221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.16 0.14 0.17 0.09 0.17 0.04 0.08 -0.05 2 6 0.00 0.16 -0.15 0.17 -0.09 -0.17 -0.04 0.08 -0.05 3 6 -0.02 -0.15 0.06 -0.05 0.18 0.13 0.01 -0.13 0.03 4 6 0.15 0.04 -0.09 -0.14 0.07 -0.11 0.15 0.05 0.10 5 6 0.15 -0.03 0.09 -0.14 -0.07 0.11 -0.15 0.05 0.10 6 6 -0.02 0.15 -0.06 -0.05 -0.18 -0.13 -0.01 -0.13 0.03 7 6 -0.13 0.11 -0.08 0.07 0.01 -0.10 0.07 -0.03 -0.02 8 6 -0.13 -0.12 0.09 0.07 -0.01 0.10 -0.07 -0.03 -0.02 9 1 -0.11 -0.29 0.41 -0.21 0.09 0.28 0.06 -0.02 -0.19 10 1 0.14 0.20 -0.17 0.01 0.08 -0.36 0.35 0.26 -0.44 11 1 0.14 -0.21 0.18 0.01 -0.08 0.36 -0.35 0.26 -0.44 12 1 -0.10 0.28 -0.38 -0.21 -0.09 -0.28 -0.06 -0.02 -0.19 13 1 -0.10 0.10 -0.03 0.03 -0.12 -0.22 0.09 -0.02 -0.01 14 1 -0.10 -0.09 0.04 0.03 0.12 0.22 -0.09 -0.02 -0.01 15 16 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 16 8 0.02 0.02 0.02 0.00 0.01 0.02 0.00 0.00 0.00 17 8 0.02 -0.02 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 789.2483 791.6179 825.2419 Red. masses -- 1.4622 1.4782 1.9520 Frc consts -- 0.5366 0.5458 0.7832 IR Inten -- 13.8389 89.5220 81.4000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.01 0.03 0.02 -0.05 0.00 -0.05 2 6 -0.01 0.04 0.02 -0.01 0.03 0.02 0.05 0.00 -0.05 3 6 0.01 0.01 0.00 0.00 0.01 0.01 -0.05 0.04 0.09 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.13 -0.07 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.13 -0.07 0.00 6 6 0.01 -0.01 0.00 0.00 0.01 0.01 0.05 0.04 0.09 7 6 0.03 0.09 0.10 -0.03 -0.09 -0.09 -0.03 -0.01 0.03 8 6 0.03 -0.09 -0.10 0.03 -0.09 -0.09 0.03 -0.01 0.03 9 1 0.02 -0.01 0.05 0.02 0.00 0.02 0.17 0.22 -0.35 10 1 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.04 0.21 -0.45 11 1 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.04 0.21 -0.45 12 1 0.02 0.01 -0.05 -0.02 0.00 0.02 -0.17 0.22 -0.35 13 1 -0.15 -0.51 -0.44 0.17 0.50 0.45 -0.04 0.03 0.04 14 1 -0.15 0.51 0.44 -0.17 0.50 0.45 0.04 0.03 0.04 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 16 8 0.00 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 842.6782 936.4269 941.4459 Red. masses -- 1.4422 1.2215 1.4697 Frc consts -- 0.6034 0.6311 0.7675 IR Inten -- 9.9647 70.8662 4.6546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.04 0.00 -0.03 0.03 -0.01 0.00 0.02 2 6 -0.02 -0.01 0.04 0.00 0.03 -0.03 0.01 0.00 0.02 3 6 0.02 0.06 -0.07 0.00 0.01 0.03 0.02 0.04 -0.10 4 6 0.02 0.05 -0.07 0.01 0.01 0.01 -0.05 -0.04 0.07 5 6 0.02 -0.05 0.07 0.01 -0.01 -0.01 0.05 -0.04 0.07 6 6 0.02 -0.06 0.07 0.00 -0.01 -0.03 -0.02 0.04 -0.10 7 6 0.00 -0.02 0.02 -0.04 -0.02 0.02 -0.02 0.00 0.00 8 6 0.00 0.02 -0.02 -0.04 0.02 -0.02 0.02 0.00 0.00 9 1 -0.20 -0.19 0.51 0.06 0.05 -0.08 -0.16 -0.20 0.45 10 1 -0.14 -0.09 0.32 0.03 0.01 -0.02 0.10 0.24 -0.37 11 1 -0.14 0.09 -0.31 0.03 -0.01 0.03 -0.10 0.24 -0.37 12 1 -0.20 0.19 -0.51 0.06 -0.05 0.08 0.16 -0.20 0.45 13 1 0.11 -0.03 0.10 0.51 -0.37 0.27 -0.05 0.02 -0.01 14 1 0.11 0.03 -0.10 0.51 0.37 -0.27 0.05 0.02 -0.01 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.01 -0.03 0.03 0.04 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 966.5579 1001.0935 1007.5594 Red. masses -- 1.6114 5.8033 1.2027 Frc consts -- 0.8870 3.4267 0.7194 IR Inten -- 1.1155 259.4173 3.3461 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.04 0.04 0.01 -0.02 0.04 0.00 2 6 0.01 0.00 -0.01 -0.04 -0.04 -0.01 0.02 0.04 0.00 3 6 -0.04 -0.02 0.08 0.04 0.08 0.05 -0.03 -0.05 -0.03 4 6 0.04 0.06 -0.11 0.07 0.05 0.05 0.00 0.02 -0.01 5 6 0.04 -0.06 0.11 0.07 -0.05 -0.05 0.00 0.02 -0.01 6 6 -0.04 0.02 -0.08 0.04 -0.08 -0.05 0.03 -0.05 -0.03 7 6 0.01 0.00 0.00 -0.05 -0.02 0.04 -0.01 -0.01 0.02 8 6 0.01 0.00 0.00 -0.05 0.02 -0.04 0.01 -0.01 0.02 9 1 0.09 0.16 -0.34 -0.09 0.10 0.00 -0.02 -0.02 -0.07 10 1 -0.22 -0.15 0.49 0.10 -0.02 0.02 -0.07 0.10 0.07 11 1 -0.22 0.15 -0.49 0.10 0.02 -0.02 0.07 0.10 0.07 12 1 0.09 -0.16 0.34 -0.09 -0.10 0.00 0.02 -0.02 -0.07 13 1 -0.05 0.02 -0.04 -0.48 0.27 -0.11 -0.55 0.36 -0.19 14 1 -0.05 -0.02 0.04 -0.48 -0.28 0.11 0.55 0.36 -0.19 15 16 0.00 0.00 0.00 0.17 0.00 0.00 0.00 -0.03 0.02 16 8 0.00 0.00 0.00 -0.15 0.17 0.24 0.00 0.01 0.00 17 8 0.00 0.00 0.00 -0.16 -0.17 -0.24 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1011.1549 1063.0404 1096.2619 Red. masses -- 6.4541 2.2791 1.5791 Frc consts -- 3.8880 1.5175 1.1181 IR Inten -- 49.7553 4.6062 0.8929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 0.06 -0.06 0.07 0.04 0.02 -0.04 -0.03 2 6 -0.09 -0.05 -0.06 0.06 0.07 0.04 0.02 0.04 0.03 3 6 0.09 0.22 0.14 -0.07 -0.12 -0.07 -0.06 -0.01 -0.04 4 6 0.18 0.14 0.15 -0.02 0.04 -0.02 0.03 0.08 0.08 5 6 0.18 -0.14 -0.15 0.02 0.04 -0.02 0.03 -0.08 -0.08 6 6 0.09 -0.22 -0.14 0.07 -0.12 -0.07 -0.06 0.01 0.04 7 6 -0.17 -0.03 0.09 -0.13 0.00 0.04 0.06 0.01 -0.03 8 6 -0.17 0.03 -0.09 0.13 0.00 0.04 0.06 -0.01 0.03 9 1 -0.20 0.28 -0.03 -0.08 -0.07 -0.11 -0.47 0.09 -0.16 10 1 0.30 -0.03 0.00 -0.24 0.41 0.15 -0.12 0.43 0.09 11 1 0.30 0.03 0.00 0.24 0.41 0.15 -0.12 -0.43 -0.09 12 1 -0.20 -0.28 0.03 0.08 -0.07 -0.11 -0.47 -0.09 0.16 13 1 -0.23 0.00 0.08 0.24 -0.26 0.20 0.08 -0.02 -0.04 14 1 -0.23 0.00 -0.08 -0.24 -0.26 0.20 0.08 0.02 0.04 15 16 -0.08 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 16 8 0.08 -0.08 -0.11 0.01 -0.01 -0.01 0.00 0.00 0.00 17 8 0.08 0.08 0.11 -0.01 -0.01 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1168.6930 1204.9838 1207.7509 Red. masses -- 17.1074 1.0526 1.0672 Frc consts -- 13.7669 0.9005 0.9172 IR Inten -- 335.6801 0.3161 3.0072 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.02 0.01 0.01 -0.04 -0.02 2 6 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.04 -0.02 3 6 0.00 0.02 0.01 0.00 0.03 0.01 0.01 0.00 0.01 4 6 0.00 0.00 0.01 0.00 -0.01 0.02 0.01 0.01 -0.01 5 6 0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 0.01 -0.01 6 6 0.00 0.02 0.01 0.00 -0.03 -0.01 -0.01 0.00 0.01 7 6 0.01 -0.02 -0.03 -0.01 -0.01 0.01 0.02 0.00 -0.01 8 6 -0.01 -0.02 -0.03 -0.01 0.01 -0.01 -0.02 0.00 -0.01 9 1 -0.02 0.01 0.00 0.41 -0.05 0.13 0.58 -0.10 0.19 10 1 0.06 -0.12 -0.04 -0.22 0.50 0.12 -0.13 0.29 0.09 11 1 -0.06 -0.12 -0.04 -0.22 -0.50 -0.12 0.13 0.29 0.09 12 1 0.02 0.01 0.00 0.41 0.05 -0.13 -0.58 -0.10 0.19 13 1 -0.09 0.24 0.04 -0.04 0.01 0.00 0.01 0.02 -0.02 14 1 0.09 0.24 0.04 -0.04 -0.01 0.00 -0.01 0.02 -0.02 15 16 0.00 0.27 0.40 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.26 -0.27 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.26 -0.27 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1318.0912 1370.2859 1765.5470 Red. masses -- 1.5531 2.4409 9.9612 Frc consts -- 1.5898 2.7003 18.2945 IR Inten -- 24.8891 4.6841 5.4655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 2 6 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 3 6 -0.10 -0.03 -0.05 -0.14 -0.01 -0.06 0.39 -0.23 0.05 4 6 -0.04 0.08 0.03 0.02 0.18 0.08 -0.35 0.26 -0.01 5 6 0.04 0.08 0.03 0.02 -0.18 -0.08 0.35 0.26 -0.01 6 6 0.10 -0.03 -0.05 -0.14 0.01 0.06 -0.39 -0.23 0.05 7 6 -0.04 0.00 0.02 0.05 0.00 -0.02 0.07 0.00 -0.02 8 6 0.04 0.00 0.02 0.05 0.00 0.02 -0.07 0.00 -0.02 9 1 0.35 -0.09 0.08 0.50 -0.10 0.14 -0.06 -0.14 -0.09 10 1 0.24 -0.51 -0.15 0.21 -0.31 -0.07 -0.06 -0.18 -0.13 11 1 -0.24 -0.51 -0.15 0.21 0.31 0.07 0.06 -0.18 -0.13 12 1 -0.35 -0.09 0.08 0.50 0.10 -0.14 0.06 -0.14 -0.09 13 1 -0.01 -0.03 0.04 0.03 0.01 -0.05 0.03 0.02 -0.08 14 1 0.01 -0.03 0.04 0.03 -0.01 0.05 -0.03 0.02 -0.08 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 37 38 39 A A A Frequencies -- 1784.2882 2121.5078 2168.6875 Red. masses -- 10.1348 6.7673 6.7795 Frc consts -- 19.0105 17.9454 18.7864 IR Inten -- 0.0949 21.9182 75.0487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 0.39 -0.03 -0.17 0.38 0.00 -0.17 2 6 -0.04 0.00 -0.02 0.39 0.03 0.17 -0.38 0.00 -0.17 3 6 -0.37 0.23 -0.05 -0.10 -0.02 -0.04 0.07 0.02 0.03 4 6 0.30 -0.35 -0.04 0.01 -0.02 -0.01 0.00 0.00 0.00 5 6 0.30 0.35 0.04 0.01 0.02 0.01 0.00 0.00 0.00 6 6 -0.37 -0.23 0.05 -0.10 0.02 0.04 -0.07 0.02 0.03 7 6 0.08 0.01 -0.04 -0.23 -0.03 0.13 -0.26 -0.02 0.12 8 6 0.08 -0.01 0.04 -0.23 0.03 -0.13 0.26 -0.02 0.12 9 1 0.01 0.13 0.06 -0.05 0.05 0.00 0.03 -0.06 0.00 10 1 0.21 -0.05 0.05 0.00 -0.02 -0.04 0.04 0.02 0.02 11 1 0.21 0.05 -0.05 0.00 0.02 0.04 -0.04 0.02 0.02 12 1 0.01 -0.13 -0.06 -0.05 -0.05 0.00 -0.03 -0.06 0.00 13 1 0.10 0.01 -0.07 -0.40 -0.07 0.26 -0.35 -0.16 0.29 14 1 0.10 -0.01 0.07 -0.40 0.07 -0.26 0.35 -0.16 0.29 15 16 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.02 -0.01 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 -- 2718.3125 2720.9594 2739.1266 Red. masses -- 1.0673 1.0670 1.0717 Frc consts -- 4.6467 4.6541 4.7377 IR Inten -- 143.9843 0.0180 146.2359 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.05 -0.02 0.00 -0.05 -0.02 0.00 -0.02 -0.01 4 6 0.01 0.00 0.01 0.01 0.00 0.00 -0.04 -0.02 -0.02 5 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.04 -0.02 -0.02 6 6 0.00 -0.05 -0.02 0.00 0.05 0.02 0.00 -0.02 -0.01 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 0.03 0.61 0.27 0.03 0.62 0.27 0.01 0.20 0.09 10 1 -0.19 -0.06 -0.10 -0.16 -0.05 -0.09 0.57 0.18 0.31 11 1 0.19 -0.06 -0.10 -0.16 0.05 0.09 -0.57 0.18 0.31 12 1 -0.03 0.61 0.27 0.03 -0.62 -0.27 -0.01 0.20 0.09 13 1 -0.04 -0.03 0.05 0.05 0.04 -0.06 0.00 0.00 0.00 14 1 0.04 -0.03 0.05 0.05 -0.04 0.06 0.00 0.00 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 -- 2748.0665 2760.3492 2764.2761 Red. masses -- 1.0787 1.1362 1.1284 Frc consts -- 4.7995 5.1008 5.0802 IR Inten -- 389.6940 516.3053 74.7145 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 -0.01 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.05 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.05 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 7 6 -0.01 0.00 0.01 0.05 0.02 -0.05 0.05 0.02 -0.04 8 6 -0.01 0.00 -0.01 -0.05 0.02 -0.05 0.05 -0.02 0.04 9 1 0.01 0.16 0.07 0.00 -0.06 -0.03 0.01 0.11 0.05 10 1 0.57 0.18 0.31 0.02 0.01 0.01 0.10 0.03 0.05 11 1 0.57 -0.18 -0.31 -0.02 0.01 0.01 0.10 -0.03 -0.05 12 1 0.01 -0.16 -0.07 0.00 -0.06 -0.03 0.01 -0.11 -0.05 13 1 0.08 0.06 -0.09 -0.40 -0.31 0.48 -0.39 -0.30 0.47 14 1 0.08 -0.06 0.09 0.40 -0.31 0.48 -0.39 0.30 -0.47 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 -- 850.716882556.720242942.13922 X 1.00000 0.00000 0.00000 Y 0.00000 0.99999 -0.00469 Z 0.00000 0.00469 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10181 0.03388 0.02944 Rotational constants (GHZ): 2.12144 0.70588 0.61341 1 imaginary frequencies ignored. Zero-point vibrational energy 282418.1 (Joules/Mol) 67.49956 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.64 125.61 168.13 216.13 268.19 (Kelvin) 281.32 328.36 360.04 411.47 422.44 492.93 612.91 636.76 719.26 719.89 890.07 1052.33 1135.55 1138.96 1187.34 1212.42 1347.31 1354.53 1390.66 1440.35 1449.65 1454.82 1529.48 1577.27 1681.49 1733.70 1737.68 1896.44 1971.53 2540.23 2567.19 3052.37 3120.25 3911.04 3914.85 3940.99 3953.85 3971.52 3977.17 Zero-point correction= 0.107567 (Hartree/Particle) Thermal correction to Energy= 0.118703 Thermal correction to Enthalpy= 0.119648 Thermal correction to Gibbs Free Energy= 0.069928 Sum of electronic and zero-point Energies= 0.238006 Sum of electronic and thermal Energies= 0.249142 Sum of electronic and thermal Enthalpies= 0.250087 Sum of electronic and thermal Free Energies= 0.200367 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.488 39.539 104.643 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.229 Rotational 0.889 2.981 30.238 Vibrational 72.710 33.577 33.176 Vibration 1 0.593 1.984 5.998 Vibration 2 0.601 1.958 3.720 Vibration 3 0.608 1.935 3.152 Vibration 4 0.618 1.902 2.669 Vibration 5 0.632 1.858 2.263 Vibration 6 0.636 1.846 2.175 Vibration 7 0.651 1.798 1.893 Vibration 8 0.663 1.762 1.729 Vibration 9 0.684 1.700 1.498 Vibration 10 0.688 1.686 1.453 Vibration 11 0.722 1.590 1.200 Vibration 12 0.788 1.414 0.872 Vibration 13 0.802 1.377 0.819 Vibration 14 0.855 1.250 0.658 Vibration 15 0.856 1.249 0.657 Vibration 16 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.684381D-32 -32.164702 -74.061963 Total V=0 0.205475D+18 17.312758 39.864099 Vib (Bot) 0.898946D-46 -46.046266 -106.025446 Vib (Bot) 1 0.751551D+01 0.875958 2.016969 Vib (Bot) 2 0.235615D+01 0.372203 0.857029 Vib (Bot) 3 0.175007D+01 0.243055 0.559655 Vib (Bot) 4 0.134975D+01 0.130255 0.299922 Vib (Bot) 5 0.107508D+01 0.031443 0.072399 Vib (Bot) 6 0.102151D+01 0.009244 0.021285 Vib (Bot) 7 0.863695D+00 -0.063640 -0.146535 Vib (Bot) 8 0.779855D+00 -0.107986 -0.248648 Vib (Bot) 9 0.670144D+00 -0.173832 -0.400262 Vib (Bot) 10 0.650019D+00 -0.187074 -0.430753 Vib (Bot) 11 0.541088D+00 -0.266732 -0.614173 Vib (Bot) 12 0.410294D+00 -0.386905 -0.890881 Vib (Bot) 13 0.389809D+00 -0.409148 -0.942098 Vib (Bot) 14 0.328788D+00 -0.483083 -1.112341 Vib (Bot) 15 0.328378D+00 -0.483626 -1.113590 Vib (Bot) 16 0.236734D+00 -0.625739 -1.440817 Vib (V=0) 0.269894D+04 3.431194 7.900616 Vib (V=0) 1 0.803212D+01 0.904830 2.083449 Vib (V=0) 2 0.290862D+01 0.463687 1.067678 Vib (V=0) 3 0.232009D+01 0.365506 0.841608 Vib (V=0) 4 0.193939D+01 0.287665 0.662372 Vib (V=0) 5 0.168567D+01 0.226772 0.522161 Vib (V=0) 6 0.163732D+01 0.214133 0.493059 Vib (V=0) 7 0.149798D+01 0.175507 0.404119 Vib (V=0) 8 0.142638D+01 0.154234 0.355137 Vib (V=0) 9 0.133612D+01 0.125845 0.289768 Vib (V=0) 10 0.132008D+01 0.120599 0.277690 Vib (V=0) 11 0.123673D+01 0.092276 0.212474 Vib (V=0) 12 0.114679D+01 0.059485 0.136969 Vib (V=0) 13 0.113400D+01 0.054612 0.125748 Vib (V=0) 14 0.109842D+01 0.040767 0.093869 Vib (V=0) 15 0.109819D+01 0.040678 0.093664 Vib (V=0) 16 0.105321D+01 0.022516 0.051844 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.840721D+08 7.924652 18.247186 Rotational 0.905549D+06 5.956912 13.716297 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006547 0.000003114 0.000001175 2 6 0.000006956 -0.000001943 0.000000849 3 6 -0.000002455 0.000000548 0.000000439 4 6 -0.000000137 -0.000000362 0.000000561 5 6 -0.000000358 -0.000000035 -0.000000290 6 6 -0.000002108 -0.000000491 -0.000001703 7 6 -0.000003054 -0.000001854 0.000000074 8 6 -0.000003483 0.000000861 -0.000000633 9 1 -0.000000069 -0.000000225 -0.000000128 10 1 -0.000000100 -0.000000085 -0.000000068 11 1 0.000000085 0.000000217 -0.000000087 12 1 -0.000000016 0.000000299 0.000000111 13 1 -0.000000290 -0.000000369 -0.000000218 14 1 -0.000000211 0.000000439 -0.000000062 15 16 -0.000001814 -0.000000726 0.000000187 16 8 0.000000283 0.000000569 -0.000000203 17 8 0.000000224 0.000000042 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006956 RMS 0.000001731 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003997 RMS 0.000000707 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07049 0.00029 0.00094 0.00124 0.00535 Eigenvalues --- 0.00556 0.00707 0.01068 0.01126 0.01266 Eigenvalues --- 0.01390 0.02061 0.02115 0.02839 0.02921 Eigenvalues --- 0.03703 0.04094 0.05228 0.06877 0.07760 Eigenvalues --- 0.08397 0.08711 0.10347 0.10787 0.10836 Eigenvalues --- 0.10969 0.10985 0.11213 0.11617 0.13091 Eigenvalues --- 0.25977 0.25977 0.26688 0.26897 0.26922 Eigenvalues --- 0.27563 0.39351 0.43510 0.46791 0.47342 Eigenvalues --- 0.50758 0.67770 0.70784 0.96304 1.00662 Eigenvectors required to have negative eigenvalues: R1 R14 R16 A19 A22 1 -0.53444 -0.46493 -0.46490 -0.21169 -0.21168 A21 A24 D4 A1 A4 1 0.18806 0.18802 -0.09661 0.08925 0.08923 Angle between quadratic step and forces= 80.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011680 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71629 0.00000 0.00000 0.00016 0.00016 4.71644 R2 2.67075 0.00000 0.00000 -0.00001 -0.00001 2.67075 R3 2.35000 0.00000 0.00000 0.00000 0.00000 2.35000 R4 2.67077 0.00000 0.00000 -0.00002 -0.00002 2.67075 R5 2.34998 0.00000 0.00000 0.00002 0.00002 2.35000 R6 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R7 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 R8 2.77710 0.00000 0.00000 0.00001 0.00001 2.77711 R9 2.06359 0.00000 0.00000 -0.00001 -0.00001 2.06358 R10 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R11 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R12 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 R13 2.01518 0.00000 0.00000 0.00000 0.00000 2.01518 R14 3.76026 0.00000 0.00000 -0.00001 -0.00001 3.76025 R15 2.01516 0.00000 0.00000 0.00002 0.00002 2.01518 R16 3.76046 0.00000 0.00000 -0.00020 -0.00020 3.76025 R17 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R18 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 A1 1.64840 0.00000 0.00000 -0.00004 -0.00004 1.64836 A2 1.72609 0.00000 0.00000 -0.00010 -0.00010 1.72600 A3 2.88803 0.00000 0.00000 0.00009 0.00009 2.88812 A4 1.64840 0.00000 0.00000 -0.00004 -0.00004 1.64836 A5 1.72603 0.00000 0.00000 -0.00004 -0.00004 1.72600 A6 2.88805 0.00000 0.00000 0.00007 0.00007 2.88812 A7 2.20153 0.00000 0.00000 -0.00002 -0.00002 2.20151 A8 1.97384 0.00000 0.00000 0.00002 0.00002 1.97386 A9 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A10 2.13995 0.00000 0.00000 -0.00002 -0.00002 2.13994 A11 2.12202 0.00000 0.00000 0.00001 0.00001 2.12203 A12 2.02120 0.00000 0.00000 0.00000 0.00000 2.02120 A13 2.13995 0.00000 0.00000 -0.00001 -0.00001 2.13994 A14 2.02120 0.00000 0.00000 0.00000 0.00000 2.02120 A15 2.12203 0.00000 0.00000 0.00000 0.00000 2.12204 A16 2.20153 0.00000 0.00000 -0.00002 -0.00002 2.20151 A17 1.97385 0.00000 0.00000 0.00001 0.00001 1.97386 A18 2.10777 0.00000 0.00000 0.00001 0.00001 2.10778 A19 2.53498 0.00000 0.00000 -0.00004 -0.00004 2.53494 A20 1.97904 0.00000 0.00000 0.00002 0.00002 1.97907 A21 1.76902 0.00000 0.00000 0.00002 0.00002 1.76903 A22 2.53508 0.00000 0.00000 -0.00014 -0.00014 2.53494 A23 1.97901 0.00000 0.00000 0.00006 0.00006 1.97907 A24 1.76896 0.00000 0.00000 0.00008 0.00008 1.76903 A25 1.72669 0.00000 0.00000 0.00002 0.00002 1.72671 A26 1.90407 0.00000 0.00000 -0.00004 -0.00004 1.90403 A27 1.88013 0.00000 0.00000 -0.00004 -0.00004 1.88009 A28 1.88002 0.00000 0.00000 0.00007 0.00007 1.88008 A29 1.90400 0.00000 0.00000 0.00002 0.00002 1.90403 A30 2.12697 0.00000 0.00000 -0.00002 -0.00002 2.12696 D1 0.97160 0.00000 0.00000 0.00011 0.00011 0.97171 D2 -2.27063 0.00000 0.00000 0.00010 0.00010 -2.27053 D3 -2.27055 0.00000 0.00000 0.00003 0.00003 -2.27053 D4 0.77040 0.00000 0.00000 0.00002 0.00002 0.77042 D5 -0.64799 0.00000 0.00000 -0.00003 -0.00003 -0.64801 D6 2.48441 0.00000 0.00000 -0.00005 -0.00005 2.48436 D7 2.90010 0.00000 0.00000 0.00049 0.00049 2.90059 D8 -0.25069 0.00000 0.00000 0.00047 0.00047 -0.25022 D9 2.64086 0.00000 0.00000 -0.00010 -0.00010 2.64076 D10 -0.52387 0.00000 0.00000 -0.00010 -0.00010 -0.52398 D11 -0.91116 0.00000 0.00000 -0.00062 -0.00062 -0.91177 D12 2.20729 0.00000 0.00000 -0.00061 -0.00061 2.20667 D13 -0.64795 0.00000 0.00000 -0.00006 -0.00006 -0.64801 D14 2.48444 0.00000 0.00000 -0.00008 -0.00008 2.48436 D15 2.90048 0.00000 0.00000 0.00011 0.00011 2.90059 D16 -0.25031 0.00000 0.00000 0.00009 0.00009 -0.25022 D17 2.64073 0.00000 0.00000 0.00003 0.00003 2.64076 D18 -0.52402 0.00000 0.00000 0.00004 0.00004 -0.52398 D19 -0.91165 0.00000 0.00000 -0.00014 -0.00014 -0.91178 D20 2.20679 0.00000 0.00000 -0.00013 -0.00013 2.20667 D21 -0.02107 0.00000 0.00000 -0.00002 -0.00002 -0.02109 D22 3.11570 0.00000 0.00000 -0.00003 -0.00003 3.11567 D23 3.13037 0.00000 0.00000 0.00000 0.00000 3.13037 D24 -0.01604 0.00000 0.00000 -0.00001 -0.00001 -0.01606 D25 0.69731 0.00000 0.00000 0.00014 0.00014 0.69746 D26 -2.43970 0.00000 0.00000 0.00014 0.00014 -2.43956 D27 -2.43972 0.00000 0.00000 0.00016 0.00016 -2.43956 D28 0.70645 0.00000 0.00000 0.00016 0.00016 0.70661 D29 -0.02103 0.00000 0.00000 -0.00006 -0.00006 -0.02109 D30 3.13041 0.00000 0.00000 -0.00004 -0.00004 3.13037 D31 3.11572 0.00000 0.00000 -0.00006 -0.00006 3.11567 D32 -0.01602 0.00000 0.00000 -0.00003 -0.00003 -0.01606 D33 0.34013 0.00000 0.00000 0.00016 0.00016 0.34029 D34 2.30116 0.00000 0.00000 0.00023 0.00023 2.30138 D35 -1.63980 0.00000 0.00000 0.00014 0.00014 -1.63966 D36 -2.81492 0.00000 0.00000 0.00016 0.00016 -2.81476 D37 -0.85390 0.00000 0.00000 0.00023 0.00023 -0.85367 D38 1.48833 0.00000 0.00000 0.00014 0.00014 1.48847 D39 0.34038 0.00000 0.00000 -0.00008 -0.00008 0.34030 D40 -1.63959 0.00000 0.00000 -0.00007 -0.00007 -1.63966 D41 2.30151 0.00000 0.00000 -0.00012 -0.00012 2.30139 D42 -2.81467 0.00000 0.00000 -0.00008 -0.00008 -2.81475 D43 1.48854 0.00000 0.00000 -0.00007 -0.00007 1.48848 D44 -0.85354 0.00000 0.00000 -0.00012 -0.00012 -0.85366 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000405 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-7.901024D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4958 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4133 -DE/DX = 0.0 ! ! R3 R(1,7) 1.2436 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4133 -DE/DX = 0.0 ! ! R5 R(2,8) 1.2436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3423 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1018 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4696 -DE/DX = 0.0 ! ! R9 R(4,10) 1.092 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3423 -DE/DX = 0.0 ! ! R11 R(5,11) 1.092 -DE/DX = 0.0 ! ! R12 R(6,12) 1.1018 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0664 -DE/DX = 0.0 ! ! R14 R(7,15) 1.9898 -DE/DX = 0.0 ! ! R15 R(8,14) 1.0664 -DE/DX = 0.0 ! ! R16 R(8,15) 1.9899 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4399 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4399 -DE/DX = 0.0 ! ! A1 A(2,1,6) 94.4464 -DE/DX = 0.0 ! ! A2 A(2,1,7) 98.8978 -DE/DX = 0.0 ! ! A3 A(6,1,7) 165.4719 -DE/DX = 0.0 ! ! A4 A(1,2,3) 94.4464 -DE/DX = 0.0 ! ! A5 A(1,2,8) 98.8945 -DE/DX = 0.0 ! ! A6 A(3,2,8) 165.4733 -DE/DX = 0.0 ! ! A7 A(2,3,4) 126.1385 -DE/DX = 0.0 ! ! A8 A(2,3,9) 113.0928 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.7667 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.6103 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.5829 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.8063 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.6099 -DE/DX = 0.0 ! ! A14 A(4,5,11) 115.8062 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.5834 -DE/DX = 0.0 ! ! A16 A(1,6,5) 126.1386 -DE/DX = 0.0 ! ! A17 A(1,6,12) 113.0931 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.7663 -DE/DX = 0.0 ! ! A19 A(1,7,13) 145.2437 -DE/DX = 0.0 ! ! A20 A(1,7,15) 113.3909 -DE/DX = 0.0 ! ! A21 A(13,7,15) 101.3572 -DE/DX = 0.0 ! ! A22 A(2,8,14) 145.2494 -DE/DX = 0.0 ! ! A23 A(2,8,15) 113.3886 -DE/DX = 0.0 ! ! A24 A(14,8,15) 101.3537 -DE/DX = 0.0 ! ! A25 A(7,15,8) 98.9323 -DE/DX = 0.0 ! ! A26 A(7,15,16) 109.0949 -DE/DX = 0.0 ! ! A27 A(7,15,17) 107.7235 -DE/DX = 0.0 ! ! A28 A(8,15,16) 107.7171 -DE/DX = 0.0 ! ! A29 A(8,15,17) 109.0913 -DE/DX = 0.0 ! ! A30 A(16,15,17) 121.8667 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 55.6687 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -130.0973 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -130.0932 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 44.1408 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -37.1269 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 142.3461 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 166.1635 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -14.3635 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 151.3104 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -30.0158 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) -52.2055 -DE/DX = 0.0 ! ! D12 D(6,1,7,15) 126.4683 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -37.1251 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 142.3479 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 166.1855 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -14.3415 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) 151.3026 -DE/DX = 0.0 ! ! D18 D(1,2,8,15) -30.024 -DE/DX = 0.0 ! ! D19 D(3,2,8,14) -52.2335 -DE/DX = 0.0 ! ! D20 D(3,2,8,15) 126.4399 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -1.2073 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 178.5166 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) 179.3569 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.9193 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 39.9532 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) -139.7846 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) -139.7855 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) 40.4767 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -1.205 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) 179.3592 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) 178.5178 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) -0.918 -DE/DX = 0.0 ! ! D33 D(1,7,15,8) 19.488 -DE/DX = 0.0 ! ! D34 D(1,7,15,16) 131.8465 -DE/DX = 0.0 ! ! D35 D(1,7,15,17) -93.9539 -DE/DX = 0.0 ! ! D36 D(13,7,15,8) -161.2831 -DE/DX = 0.0 ! ! D37 D(13,7,15,16) -48.9246 -DE/DX = 0.0 ! ! D38 D(13,7,15,17) 85.275 -DE/DX = 0.0 ! ! D39 D(2,8,15,7) 19.5024 -DE/DX = 0.0 ! ! D40 D(2,8,15,16) -93.9415 -DE/DX = 0.0 ! ! D41 D(2,8,15,17) 131.8668 -DE/DX = 0.0 ! ! D42 D(14,8,15,7) -161.2688 -DE/DX = 0.0 ! ! D43 D(14,8,15,16) 85.2873 -DE/DX = 0.0 ! ! D44 D(14,8,15,17) -48.9044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C8H6O2S1|SB6014|03-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||E X3_CT_TS||0,1|C,-0.9017274468,1.8874378069,0.1668564376|C,-0.904851599 9,-0.5859044245,-0.1668288921|C,0.3435183252,-0.7833717623,0.465643858 6|C,1.4064913277,0.0329125477,0.3913108028|C,1.4042689278,1.2652423866 ,-0.4093263565|C,0.3419351422,2.0830709218,-0.47536704|C,-2.0382884347 ,2.0171648346,0.654563722|C,-2.0454182578,-0.7138956459,-0.6455319738| H,0.3821071634,-1.7056934275,1.0672284901|H,2.3308576791,-0.1811222862 ,0.9318753118|H,2.3246954313,1.4779208971,-0.9570929685|H,0.3771645,3. 0053211022,-1.077269261|H,-2.6513498266,2.5985572387,1.3051906586|H,-2 .6645417762,-1.2942238768,-1.2913388465|S,-3.3350707066,0.6525800927,0 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THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 16:49:51 2017.