Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9152. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Exo D A TS PM6 TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.52632 0.10836 0. C -1.66695 -0.33736 0.57831 C -2.66509 0.58573 1.11461 C -2.39403 2.01337 0.99472 C -1.16345 2.4286 0.33377 C -0.26573 1.52628 -0.13001 H -4.5012 0.67545 2.25623 H 0.22541 -0.5816 -0.38351 H -1.87209 -1.40199 0.6816 C -3.86703 0.11761 1.57781 C -3.345 2.94107 1.34408 H -0.98933 3.5009 0.23805 H 0.66202 1.83273 -0.60744 H -3.25539 3.98622 1.06988 S -5.25173 1.05849 -0.14612 O -4.71925 2.40872 -0.04395 O -6.51673 0.55533 0.27907 H -4.14559 2.74704 2.04941 H -4.11017 -0.93615 1.57717 Add virtual bond connecting atoms O16 and C11 Dist= 3.83D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4475 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4615 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4581 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3737 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3547 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0814 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0245 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.455 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4262 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8211 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5159 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.663 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6024 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.389 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9983 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.47 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4797 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6849 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2468 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7724 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.498 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6738 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0528 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2697 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1593 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.973 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8677 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.309 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.9911 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.7463 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.9691 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 96.7754 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.7548 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 97.8274 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.4504 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 84.1319 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 129.1258 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 122.7225 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.155 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9523 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8893 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.092 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.289 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6291 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7536 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3283 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5078 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.6851 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.3555 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.4671 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.9325 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.0004 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1573 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.0894 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 159.8781 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 0.9433 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -27.2371 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 173.8281 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.8147 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.8756 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -173.9052 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.7852 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.6177 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -62.978 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 24.4753 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.2715 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 108.9112 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -163.6355 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.2222 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.863 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4971 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4177 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 57.0015 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) -179.32 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) -66.3851 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) 103.2267 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526316 0.108359 0.000000 2 6 0 -1.666952 -0.337365 0.578305 3 6 0 -2.665088 0.585725 1.114605 4 6 0 -2.394032 2.013365 0.994715 5 6 0 -1.163453 2.428600 0.333773 6 6 0 -0.265728 1.526281 -0.130009 7 1 0 -4.501200 0.675449 2.256226 8 1 0 0.225410 -0.581601 -0.383508 9 1 0 -1.872086 -1.401989 0.681599 10 6 0 -3.867028 0.117611 1.577805 11 6 0 -3.345004 2.941065 1.344075 12 1 0 -0.989334 3.500898 0.238049 13 1 0 0.662022 1.832729 -0.607442 14 1 0 -3.255395 3.986219 1.069880 15 16 0 -5.251730 1.058487 -0.146115 16 8 0 -4.719253 2.408722 -0.043949 17 8 0 -6.516734 0.555334 0.279069 18 1 0 -4.145588 2.747042 2.049412 19 1 0 -4.110167 -0.936147 1.577174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354311 0.000000 3 C 2.458570 1.461502 0.000000 4 C 2.847256 2.495591 1.458081 0.000000 5 C 2.429170 2.822033 2.502158 1.457254 0.000000 6 C 1.447519 2.436866 2.861929 2.455999 1.354689 7 H 4.605632 3.445892 2.163945 2.796710 4.232011 8 H 1.090053 2.136766 3.458608 3.936346 3.391864 9 H 2.134672 1.089116 2.183427 3.469166 3.911081 10 C 3.694579 2.458930 1.370527 2.470545 3.767971 11 C 4.216131 3.761697 2.462228 1.373691 2.458149 12 H 3.432255 3.912442 3.474872 2.181393 1.090552 13 H 2.180501 3.396973 3.948433 3.455286 2.138529 14 H 4.861102 4.632297 3.451640 2.154008 2.710028 15 S 4.822202 3.914565 2.916099 3.221758 4.338377 16 O 4.782711 4.152678 2.980798 2.577166 3.575861 17 O 6.013549 4.940328 3.941348 4.431103 5.671837 18 H 4.925634 4.221535 2.781553 2.172238 3.455134 19 H 4.052463 2.706581 2.149027 3.461791 4.642272 6 7 8 9 10 6 C 0.000000 7 H 4.935307 0.000000 8 H 2.179139 5.557806 0.000000 9 H 3.437129 3.702356 2.491381 0.000000 10 C 4.227333 1.083334 4.591698 2.663112 0.000000 11 C 3.695467 2.702189 5.304863 4.633625 2.880804 12 H 2.134991 4.938563 4.304502 5.001429 4.639256 13 H 1.087462 6.016540 2.463689 4.306592 5.313118 14 H 4.053287 3.731038 5.923961 5.576477 3.949457 15 S 5.007924 2.545831 5.722351 4.261578 2.403029 16 O 4.540924 2.888354 5.788525 4.811891 2.933524 17 O 6.339177 2.825943 6.869362 5.056273 2.983163 18 H 4.614482 2.112044 6.008709 4.924853 2.685873 19 H 4.874191 1.791999 4.771499 2.455213 1.081445 11 12 13 14 15 11 C 0.000000 12 H 2.661933 0.000000 13 H 4.592721 2.494919 0.000000 14 H 1.084232 2.462217 4.774629 0.000000 15 S 3.066002 4.927573 5.982034 3.746413 0.000000 16 O 2.024490 3.896751 5.441269 2.423219 1.455027 17 O 4.109236 6.263400 7.345215 4.799238 1.426247 18 H 1.084472 3.716352 5.568479 1.813143 2.982467 19 H 3.958861 5.587506 5.934055 5.021720 2.872535 16 17 18 19 16 O 0.000000 17 O 2.601985 0.000000 18 H 2.196750 3.682395 0.000000 19 H 3.766587 3.114668 3.713508 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738042 -1.104967 -0.469365 2 6 0 1.597406 -1.550691 0.108940 3 6 0 0.599270 -0.627601 0.645240 4 6 0 0.870326 0.800039 0.525350 5 6 0 2.100905 1.215274 -0.135592 6 6 0 2.998630 0.312955 -0.599374 7 1 0 -1.236842 -0.537877 1.786861 8 1 0 3.489768 -1.794927 -0.852873 9 1 0 1.392272 -2.615315 0.212234 10 6 0 -0.602670 -1.095715 1.108440 11 6 0 -0.080646 1.727739 0.874710 12 1 0 2.275024 2.287572 -0.231316 13 1 0 3.926380 0.619403 -1.076807 14 1 0 0.008963 2.772893 0.600515 15 16 0 -1.987372 -0.154839 -0.615480 16 8 0 -1.454895 1.195396 -0.513314 17 8 0 -3.252376 -0.657992 -0.190296 18 1 0 -0.881230 1.533716 1.580047 19 1 0 -0.845809 -2.149473 1.107809 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0057756 0.6904128 0.5925087 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.174149744839 -2.088085268015 -0.886971392259 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 3.018660039492 -2.930381435939 0.205866679020 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.132456455603 -1.185994032362 1.219326804086 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.644678216139 1.511854554778 0.992767538015 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.970135555770 2.296534852944 -0.256231831707 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.666589851170 0.591398961694 -1.132652797069 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.337292364033 -1.016440046932 3.376677841638 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.594705937450 -3.391920791676 -1.611696482029 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.631012844211 -4.942229208329 0.401064050190 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 C10 Shell 10 SP 6 bf 28 - 31 -1.138881023008 -2.070601161795 2.094647948839 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 C11 Shell 11 SP 6 bf 32 - 35 -0.152398323923 3.264953590745 1.652962259800 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.299172895867 4.322884387020 -0.437123976051 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 7.419783303981 1.170501655679 -2.034870413871 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 0.016938257758 5.240008407778 1.134808802793 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 -3.755588477266 -0.292603047557 -1.163088726165 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 -2.749352629687 2.258971260094 -0.970022966073 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 -6.146099648497 -1.243424284163 -0.359607410080 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 H18 Shell 18 S 6 bf 56 - 56 -1.665282851203 2.898303343546 2.985856021191 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.598347258798 -4.061915165928 2.093455531649 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3308979182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.353644161169E-02 A.U. after 22 cycles NFock= 21 Conv=0.72D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.67D-06 Max=9.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.39D-06 Max=2.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=5.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.55D-07 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.26D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.62D-09 Max=4.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17096 -1.10102 -1.08345 -1.01690 -0.99058 Alpha occ. eigenvalues -- -0.90417 -0.84734 -0.77456 -0.74952 -0.71696 Alpha occ. eigenvalues -- -0.63551 -0.61230 -0.59218 -0.56429 -0.54648 Alpha occ. eigenvalues -- -0.54132 -0.52968 -0.51866 -0.51222 -0.49636 Alpha occ. eigenvalues -- -0.48116 -0.45666 -0.44678 -0.43487 -0.42964 Alpha occ. eigenvalues -- -0.39972 -0.37846 -0.34491 -0.31120 Alpha virt. eigenvalues -- -0.03549 -0.01661 0.02088 0.03145 0.04133 Alpha virt. eigenvalues -- 0.08945 0.10042 0.14060 0.14204 0.15848 Alpha virt. eigenvalues -- 0.16751 0.18130 0.18706 0.19138 0.20484 Alpha virt. eigenvalues -- 0.20656 0.21049 0.21176 0.21415 0.22144 Alpha virt. eigenvalues -- 0.22304 0.22449 0.23662 0.27660 0.28614 Alpha virt. eigenvalues -- 0.29165 0.29763 0.32845 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17096 -1.10102 -1.08345 -1.01690 -0.99058 1 1 C 1S 0.00662 0.26981 -0.19755 0.37664 -0.14438 2 1PX -0.00458 -0.07871 0.04735 -0.01806 0.09318 3 1PY 0.00183 0.05793 -0.03920 0.06109 0.10439 4 1PZ 0.00198 0.03983 -0.02466 0.00957 -0.04667 5 2 C 1S 0.01743 0.29355 -0.18681 0.15641 -0.36755 6 1PX -0.00920 0.00456 -0.02383 0.16035 0.04850 7 1PY 0.00748 0.10630 -0.05952 0.01954 -0.01236 8 1PZ 0.00304 -0.00280 0.01020 -0.08002 -0.02374 9 3 C 1S 0.06043 0.37101 -0.15351 -0.26723 -0.32475 10 1PX -0.02719 0.03530 -0.05319 0.15184 0.04149 11 1PY 0.00736 0.04624 -0.00103 -0.07007 0.19017 12 1PZ -0.00133 -0.03194 0.02143 -0.06566 -0.00543 13 4 C 1S 0.04269 0.37366 -0.13955 -0.29788 0.27122 14 1PX -0.02000 0.00820 -0.05522 0.17262 0.04789 15 1PY -0.01081 -0.05433 0.03416 -0.02637 0.20812 16 1PZ 0.00168 -0.02288 0.01852 -0.07452 -0.03528 17 5 C 1S 0.01037 0.29539 -0.18050 0.12367 0.39264 18 1PX -0.00642 -0.03361 -0.00454 0.14230 -0.02297 19 1PY -0.00434 -0.09613 0.06417 -0.08721 0.00403 20 1PZ 0.00226 0.01614 -0.00009 -0.07169 0.01202 21 6 C 1S 0.00554 0.26471 -0.19242 0.35510 0.19841 22 1PX -0.00403 -0.09392 0.05738 -0.03621 -0.05498 23 1PY -0.00079 -0.02055 0.01787 -0.06226 0.13050 24 1PZ 0.00172 0.04788 -0.03008 0.01886 0.02872 25 7 H 1S 0.05097 0.06325 -0.01365 -0.13514 -0.09641 26 8 H 1S 0.00113 0.07750 -0.06079 0.14533 -0.05901 27 9 H 1S 0.00664 0.08946 -0.05748 0.04174 -0.16940 28 10 C 1S 0.08267 0.17250 -0.05208 -0.29541 -0.31146 29 1PX -0.01436 0.08806 -0.03158 -0.07027 -0.10546 30 1PY 0.02629 0.04779 0.00156 -0.06647 0.01039 31 1PZ -0.02418 -0.03478 0.00973 0.01828 0.04149 32 11 C 1S 0.03698 0.20391 -0.01867 -0.35790 0.29469 33 1PX -0.00831 0.05245 -0.04572 -0.05138 0.08821 34 1PY -0.02341 -0.07838 0.00855 0.08678 -0.01180 35 1PZ -0.00485 -0.03034 -0.00481 0.00514 -0.03669 36 12 H 1S 0.00290 0.09223 -0.05465 0.02611 0.18113 37 13 H 1S 0.00085 0.07495 -0.05834 0.13495 0.08003 38 14 H 1S 0.00846 0.06853 -0.00656 -0.12634 0.14018 39 15 S 1S 0.62322 -0.02202 0.04793 0.03620 -0.00923 40 1PX -0.15762 0.18417 0.26639 -0.00608 -0.03676 41 1PY 0.11629 0.13489 0.30908 0.08695 0.01602 42 1PZ 0.12257 -0.01086 -0.04462 -0.04290 -0.01251 43 1D 0 -0.05566 0.00165 -0.01112 -0.01083 -0.00266 44 1D+1 -0.02810 0.01888 0.02572 -0.00245 -0.00428 45 1D-1 -0.00808 0.00954 0.01641 0.00102 0.00201 46 1D+2 0.00607 -0.03215 -0.06790 -0.01739 0.00360 47 1D-2 0.07701 -0.00459 0.00841 0.01011 0.00576 48 16 O 1S 0.39901 0.24831 0.57270 0.14152 0.03134 49 1PX -0.10549 0.01344 -0.05167 -0.06803 0.02108 50 1PY -0.21150 -0.06817 -0.16868 -0.05020 0.01694 51 1PZ 0.00859 0.01449 -0.01486 -0.05201 0.01868 52 17 O 1S 0.48518 -0.29152 -0.46207 -0.03629 0.04864 53 1PX 0.23715 -0.08537 -0.12488 -0.01023 0.00348 54 1PY 0.12140 -0.02828 -0.02374 0.01152 0.00921 55 1PZ -0.06644 0.03658 0.04656 -0.00868 -0.00818 56 18 H 1S 0.02948 0.08103 0.00791 -0.15775 0.08953 57 19 H 1S 0.02984 0.05234 -0.02486 -0.09867 -0.13934 6 7 8 9 10 O O O O O Eigenvalues -- -0.90417 -0.84734 -0.77456 -0.74952 -0.71696 1 1 C 1S 0.31330 0.25910 0.11237 0.13002 -0.20225 2 1PX -0.07980 0.18209 0.14346 -0.00293 -0.05540 3 1PY -0.16130 0.09593 0.16865 -0.11719 0.13201 4 1PZ 0.04036 -0.09475 -0.07139 -0.00116 0.02766 5 2 C 1S 0.26699 -0.21106 -0.29794 -0.02574 0.13285 6 1PX 0.18029 0.11418 0.02883 0.15047 -0.20442 7 1PY -0.02997 -0.04803 0.19827 -0.05372 0.03357 8 1PZ -0.09001 -0.06342 -0.01054 -0.08422 0.10223 9 3 C 1S -0.15783 -0.16064 0.19083 -0.16390 0.14025 10 1PX 0.14498 -0.23885 0.01480 -0.05199 0.11184 11 1PY 0.04355 -0.04063 0.32211 0.06937 -0.11431 12 1PZ -0.06050 0.10788 0.00411 0.00227 -0.07521 13 4 C 1S 0.09665 -0.20798 0.23369 0.11618 -0.16764 14 1PX -0.14836 -0.18268 -0.09621 0.07710 -0.12772 15 1PY 0.13287 0.10325 -0.27869 0.10154 -0.06769 16 1PZ 0.06506 0.08457 0.05892 -0.02955 0.07250 17 5 C 1S -0.29809 -0.16829 -0.28016 0.08450 -0.11179 18 1PX -0.13951 0.16238 -0.07006 -0.13556 0.20720 19 1PY 0.04544 -0.02010 -0.18689 0.06334 -0.06160 20 1PZ 0.06941 -0.08866 0.03960 0.07401 -0.10870 21 6 C 1S -0.24646 0.31579 0.09154 -0.15510 0.19957 22 1PX 0.04080 0.12905 0.06555 -0.04961 0.07594 23 1PY -0.20903 -0.12888 -0.22961 -0.05247 0.11441 24 1PZ -0.02221 -0.06856 -0.03283 0.02595 -0.04005 25 7 H 1S -0.12674 0.21262 -0.07258 0.10410 -0.18357 26 8 H 1S 0.15844 0.17368 0.06151 0.10229 -0.17378 27 9 H 1S 0.11169 -0.08129 -0.25471 -0.00197 0.06965 28 10 C 1S -0.32359 0.33289 -0.16615 0.09830 -0.24604 29 1PX -0.04101 -0.08918 0.06774 -0.15516 0.12821 30 1PY -0.00156 0.00779 0.15691 -0.00070 0.03209 31 1PZ 0.01273 0.05277 -0.02969 0.01624 -0.11307 32 11 C 1S 0.38092 0.25658 -0.15345 -0.08329 0.21857 33 1PX 0.01280 -0.10218 0.04222 0.13780 -0.12413 34 1PY 0.00391 0.03905 -0.18494 -0.04637 0.09402 35 1PZ 0.00019 0.05568 0.00185 -0.00634 0.10634 36 12 H 1S -0.12352 -0.06554 -0.24713 0.05884 -0.06232 37 13 H 1S -0.11831 0.20179 0.04551 -0.11123 0.16126 38 14 H 1S 0.17609 0.12598 -0.17687 -0.06173 0.13597 39 15 S 1S -0.03922 0.00793 0.03348 0.43451 0.28698 40 1PX -0.04071 0.04102 0.00186 0.07351 0.00267 41 1PY 0.01397 -0.04764 0.01456 -0.03244 -0.00247 42 1PZ -0.01282 0.06392 -0.02098 -0.00698 -0.03901 43 1D 0 -0.00230 0.01090 -0.00312 0.00775 0.00039 44 1D+1 -0.00432 0.00634 -0.00029 0.00628 0.00158 45 1D-1 0.00396 0.00194 0.00016 -0.00296 0.00645 46 1D+2 0.00628 0.00538 0.00071 -0.00897 0.00316 47 1D-2 0.00531 -0.00870 0.00372 -0.00763 -0.00242 48 16 O 1S 0.05000 -0.03805 -0.06287 -0.43007 -0.27130 49 1PX 0.03852 0.04917 -0.01581 -0.09502 -0.04900 50 1PY 0.04009 0.02268 -0.05309 -0.25806 -0.14077 51 1PZ 0.04006 0.07116 -0.02610 -0.05187 0.02024 52 17 O 1S 0.06712 -0.03671 -0.01653 -0.42985 -0.26874 53 1PX -0.00682 0.01439 0.00517 0.19969 0.14293 54 1PY 0.00721 -0.01278 0.00971 0.05981 0.06745 55 1PZ -0.00771 0.02434 -0.01310 -0.05095 -0.07056 56 18 H 1S 0.16411 0.18722 -0.07713 -0.09283 0.18200 57 19 H 1S -0.14257 0.16075 -0.17562 0.06909 -0.15366 11 12 13 14 15 O O O O O Eigenvalues -- -0.63551 -0.61230 -0.59218 -0.56429 -0.54648 1 1 C 1S 0.03118 -0.03099 0.18244 0.00312 -0.02816 2 1PX 0.27662 -0.11783 0.11609 0.01483 0.11163 3 1PY -0.17961 -0.27886 -0.12846 0.00183 -0.09724 4 1PZ 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1.06344 25 7 H 1S 0.82401 26 8 H 1S 0.85935 27 9 H 1S 0.84012 28 10 C 1S 1.12758 29 1PX 1.08501 30 1PY 1.17104 31 1PZ 1.15911 32 11 C 1S 1.13741 33 1PX 0.95744 34 1PY 1.06897 35 1PZ 0.91500 36 12 H 1S 0.85783 37 13 H 1S 0.84610 38 14 H 1S 0.85285 39 15 S 1S 1.88369 40 1PX 0.80248 41 1PY 0.82697 42 1PZ 0.82127 43 1D 0 0.07435 44 1D+1 0.05181 45 1D-1 0.04624 46 1D+2 0.09573 47 1D-2 0.20669 48 16 O 1S 1.88439 49 1PX 1.61540 50 1PY 1.50672 51 1PZ 1.62218 52 17 O 1S 1.87446 53 1PX 1.49593 54 1PY 1.61868 55 1PZ 1.63520 56 18 H 1S 0.85459 57 19 H 1S 0.82480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.056730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.258859 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.796502 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153606 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.067231 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.223664 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 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 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.824014 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859353 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840119 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.542736 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.078822 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857833 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 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846098 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852855 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.809233 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628690 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624263 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854588 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824803 Mulliken charges: 1 1 C -0.056730 2 C -0.258859 3 C 0.203498 4 C -0.153606 5 C -0.067231 6 C -0.223664 7 H 0.175986 8 H 0.140647 9 H 0.159881 10 C -0.542736 11 C -0.078822 12 H 0.142167 13 H 0.153902 14 H 0.147145 15 S 1.190767 16 O -0.628690 17 O -0.624263 18 H 0.145412 19 H 0.175197 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083916 2 C -0.098978 3 C 0.203498 4 C -0.153606 5 C 0.074936 6 C -0.069762 10 C -0.191553 11 C 0.213735 15 S 1.190767 16 O -0.628690 17 O -0.624263 APT charges: 1 1 C -0.056730 2 C -0.258859 3 C 0.203498 4 C -0.153606 5 C -0.067231 6 C -0.223664 7 H 0.175986 8 H 0.140647 9 H 0.159881 10 C -0.542736 11 C -0.078822 12 H 0.142167 13 H 0.153902 14 H 0.147145 15 S 1.190767 16 O -0.628690 17 O -0.624263 18 H 0.145412 19 H 0.175197 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083916 2 C -0.098978 3 C 0.203498 4 C -0.153606 5 C 0.074936 6 C -0.069762 10 C -0.191553 11 C 0.213735 15 S 1.190767 16 O -0.628690 17 O -0.624263 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4992 Y= 0.6830 Z= -0.5210 Tot= 2.6427 N-N= 3.373308979182D+02 E-N=-6.031809594237D+02 KE=-3.431218488250D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170957 -0.901702 2 O -1.101015 -1.061863 3 O -1.083453 -0.912715 4 O -1.016897 -1.014643 5 O -0.990578 -1.003333 6 O -0.904170 -0.908662 7 O -0.847340 -0.860202 8 O -0.774561 -0.776671 9 O -0.749524 -0.651391 10 O -0.716958 -0.688924 11 O -0.635508 -0.620763 12 O -0.612304 -0.578542 13 O -0.592185 -0.609044 14 O -0.564291 -0.450790 15 O -0.546478 -0.406269 16 O -0.541323 -0.434858 17 O -0.529676 -0.525430 18 O -0.518664 -0.432541 19 O -0.512219 -0.529365 20 O -0.496363 -0.472899 21 O -0.481157 -0.444875 22 O -0.456656 -0.438349 23 O -0.446780 -0.337957 24 O -0.434872 -0.427235 25 O -0.429644 -0.290228 26 O -0.399720 -0.385702 27 O -0.378461 -0.365687 28 O -0.344909 -0.285612 29 O -0.311198 -0.339839 30 V -0.035486 -0.290796 31 V -0.016608 -0.168278 32 V 0.020885 -0.143339 33 V 0.031454 -0.253516 34 V 0.041334 -0.206855 35 V 0.089451 -0.185688 36 V 0.100420 -0.089181 37 V 0.140605 -0.214086 38 V 0.142035 -0.210494 39 V 0.158479 -0.224659 40 V 0.167509 -0.197495 41 V 0.181298 -0.219924 42 V 0.187056 -0.206115 43 V 0.191381 -0.215418 44 V 0.204840 -0.217598 45 V 0.206560 -0.238381 46 V 0.210485 -0.254330 47 V 0.211756 -0.245145 48 V 0.214151 -0.238466 49 V 0.221444 -0.221273 50 V 0.223043 -0.212204 51 V 0.224485 -0.223661 52 V 0.236619 -0.256163 53 V 0.276603 -0.062578 54 V 0.286141 -0.119620 55 V 0.291647 -0.096307 56 V 0.297633 -0.102185 57 V 0.328453 -0.035845 Total kinetic energy from orbitals=-3.431218488250D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.908 15.529 106.742 -18.366 -1.663 38.403 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016917 -0.000023240 -0.000009494 2 6 0.000008619 -0.000022689 0.000018186 3 6 0.000062141 -0.000023484 -0.000015275 4 6 -0.000023791 0.000092486 -0.000009059 5 6 0.000001464 -0.000009376 0.000002170 6 6 0.000023405 0.000022087 -0.000002252 7 1 -0.000011132 0.000006189 0.000014632 8 1 0.000011568 0.000004576 -0.000009705 9 1 -0.000014270 0.000006600 -0.000003511 10 6 -0.001778202 0.001087644 -0.002106055 11 6 0.000471342 0.000203523 0.000490738 12 1 -0.000007966 0.000011687 0.000003260 13 1 0.000010735 -0.000007159 -0.000009324 14 1 0.000013002 -0.000015151 0.000010012 15 16 0.001653191 -0.001206828 0.002151404 16 8 -0.000471958 -0.000150145 -0.000514385 17 8 0.000018622 0.000000787 -0.000022554 18 1 0.000024598 0.000010507 0.000009395 19 1 -0.000008284 0.000011987 0.000001817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002151404 RMS 0.000571751 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008060482 RMS 0.001590859 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06703 0.00654 0.00791 0.00880 0.01107 Eigenvalues --- 0.01670 0.01981 0.02269 0.02286 0.02413 Eigenvalues --- 0.02539 0.02790 0.03047 0.03277 0.04153 Eigenvalues --- 0.04899 0.06386 0.06986 0.07916 0.08390 Eigenvalues --- 0.10276 0.10678 0.10820 0.10947 0.11168 Eigenvalues --- 0.11208 0.14128 0.14824 0.15001 0.16466 Eigenvalues --- 0.19693 0.23787 0.25892 0.26248 0.26382 Eigenvalues --- 0.26701 0.27398 0.27504 0.27902 0.28054 Eigenvalues --- 0.29553 0.40398 0.41475 0.42679 0.45417 Eigenvalues --- 0.49595 0.62005 0.63976 0.67354 0.70858 Eigenvalues --- 0.85761 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R18 1 -0.72271 -0.31799 -0.26761 0.19917 0.19487 A28 D30 R7 R9 D26 1 -0.16166 0.15199 0.14261 0.12882 0.12756 RFO step: Lambda0=3.044732067D-04 Lambda=-7.01021725D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02315776 RMS(Int)= 0.00023878 Iteration 2 RMS(Cart)= 0.00031801 RMS(Int)= 0.00009079 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55928 0.00025 0.00000 -0.00022 -0.00022 2.55906 R2 2.73541 0.00038 0.00000 0.00107 0.00107 2.73649 R3 2.05990 0.00001 0.00000 0.00021 0.00021 2.06011 R4 2.76184 -0.00010 0.00000 -0.00059 -0.00059 2.76125 R5 2.05813 0.00000 0.00000 0.00028 0.00028 2.05842 R6 2.75537 -0.00126 0.00000 0.00285 0.00285 2.75823 R7 2.58992 0.00049 0.00000 0.00226 0.00226 2.59218 R8 2.75381 -0.00019 0.00000 0.00312 0.00312 2.75693 R9 2.59590 -0.00142 0.00000 -0.00669 -0.00669 2.58921 R10 2.55999 0.00018 0.00000 -0.00114 -0.00114 2.55885 R11 2.06084 0.00001 0.00000 0.00017 0.00017 2.06102 R12 2.05500 0.00001 0.00000 0.00042 0.00042 2.05543 R13 2.04720 0.00002 0.00000 0.00330 0.00330 2.05051 R14 2.04363 -0.00001 0.00000 0.00208 0.00208 2.04571 R15 2.04890 -0.00002 0.00000 -0.00109 -0.00109 2.04782 R16 3.82573 -0.00156 0.00000 0.10427 0.10427 3.93000 R17 2.04936 -0.00001 0.00000 -0.00128 -0.00128 2.04808 R18 2.74960 0.00036 0.00000 -0.00275 -0.00275 2.74686 R19 2.69522 -0.00002 0.00000 0.00305 0.00305 2.69826 A1 2.10873 0.00006 0.00000 0.00005 0.00005 2.10878 A2 2.12085 -0.00002 0.00000 0.00030 0.00030 2.12115 A3 2.05361 -0.00004 0.00000 -0.00035 -0.00035 2.05326 A4 2.12236 -0.00040 0.00000 0.00020 0.00021 2.12257 A5 2.11864 0.00022 0.00000 -0.00016 -0.00016 2.11848 A6 2.04201 0.00018 0.00000 -0.00004 -0.00004 2.04197 A7 2.05024 0.00021 0.00000 0.00071 0.00071 2.05095 A8 2.10277 0.00146 0.00000 0.00014 0.00013 2.10290 A9 2.12380 -0.00177 0.00000 -0.00120 -0.00120 2.12260 A10 2.06380 0.00066 0.00000 -0.00173 -0.00173 2.06206 A11 2.10788 -0.00378 0.00000 0.00254 0.00254 2.11042 A12 2.10309 0.00302 0.00000 -0.00026 -0.00027 2.10282 A13 2.12361 -0.00055 0.00000 0.00034 0.00034 2.12395 A14 2.04296 0.00026 0.00000 -0.00109 -0.00109 2.04187 A15 2.11656 0.00029 0.00000 0.00076 0.00076 2.11731 A16 2.09717 0.00000 0.00000 0.00047 0.00046 2.09764 A17 2.05902 -0.00001 0.00000 -0.00068 -0.00068 2.05834 A18 2.12699 0.00001 0.00000 0.00021 0.00021 2.12720 A19 2.15215 0.00000 0.00000 -0.00526 -0.00541 2.14674 A20 2.12915 0.00001 0.00000 -0.00240 -0.00255 2.12660 A21 1.95034 -0.00001 0.00000 -0.00210 -0.00226 1.94808 A22 2.12876 0.00081 0.00000 0.00281 0.00269 2.13145 A23 1.68905 -0.00628 0.00000 -0.01774 -0.01765 1.67140 A24 2.15993 -0.00036 0.00000 0.00507 0.00457 2.16450 A25 1.70741 0.00492 0.00000 0.02033 0.02034 1.72775 A26 1.98008 -0.00014 0.00000 -0.00163 -0.00169 1.97840 A27 1.46838 0.00012 0.00000 -0.03616 -0.03608 1.43230 A28 2.25367 0.00003 0.00000 -0.00635 -0.00635 2.24732 A29 2.14191 -0.00806 0.00000 -0.01366 -0.01366 2.12826 D1 -0.02016 -0.00031 0.00000 0.00003 0.00003 -0.02013 D2 -3.14076 -0.00061 0.00000 -0.00054 -0.00054 -3.14130 D3 3.12221 0.00007 0.00000 0.00014 0.00013 3.12234 D4 0.00160 -0.00023 0.00000 -0.00043 -0.00043 0.00117 D5 0.00504 0.00024 0.00000 -0.00003 -0.00003 0.00501 D6 -3.13512 0.00031 0.00000 0.00046 0.00046 -3.13466 D7 -3.13729 -0.00012 0.00000 -0.00013 -0.00013 -3.13743 D8 0.00573 -0.00006 0.00000 0.00036 0.00036 0.00609 D9 0.00886 -0.00018 0.00000 0.00083 0.00083 0.00969 D10 3.03138 -0.00126 0.00000 -0.00252 -0.00252 3.02885 D11 3.13034 0.00010 0.00000 0.00137 0.00137 3.13172 D12 -0.13033 -0.00098 0.00000 -0.00198 -0.00198 -0.13231 D13 0.01628 0.00074 0.00000 -0.00167 -0.00167 0.01460 D14 3.01943 0.00019 0.00000 0.00278 0.00278 3.02221 D15 -3.00471 0.00160 0.00000 0.00162 0.00162 -3.00309 D16 -0.00156 0.00105 0.00000 0.00607 0.00608 0.00451 D17 2.79040 0.00049 0.00000 -0.01773 -0.01771 2.77269 D18 0.01646 0.00049 0.00000 0.01629 0.01626 0.03272 D19 -0.47538 -0.00049 0.00000 -0.02109 -0.02107 -0.49644 D20 3.03387 -0.00049 0.00000 0.01293 0.01290 3.04677 D21 -0.03167 -0.00083 0.00000 0.00175 0.00175 -0.02992 D22 3.12197 -0.00055 0.00000 0.00097 0.00096 3.12293 D23 -3.03522 0.00028 0.00000 -0.00292 -0.00291 -3.03813 D24 0.11842 0.00056 0.00000 -0.00370 -0.00370 0.11472 D25 -2.90803 0.00243 0.00000 0.00802 0.00804 -2.89999 D26 -1.09917 0.00439 0.00000 0.02149 0.02151 -1.07766 D27 0.42717 0.00034 0.00000 -0.03344 -0.03348 0.39370 D28 0.09201 0.00166 0.00000 0.01247 0.01248 0.10449 D29 1.90086 0.00363 0.00000 0.02593 0.02596 1.92682 D30 -2.85598 -0.00043 0.00000 -0.02899 -0.02903 -2.88501 D31 0.02133 0.00033 0.00000 -0.00087 -0.00086 0.02047 D32 -3.12175 0.00027 0.00000 -0.00138 -0.00138 -3.12313 D33 -3.13282 0.00004 0.00000 -0.00006 -0.00006 -3.13287 D34 0.00729 -0.00003 0.00000 -0.00057 -0.00057 0.00672 D35 0.99486 -0.00031 0.00000 -0.00640 -0.00603 0.98884 D36 -3.12972 0.00015 0.00000 -0.00305 -0.00298 -3.13270 D37 -1.15864 -0.00024 0.00000 -0.00961 -0.01005 -1.16869 D38 1.80165 0.00003 0.00000 0.01924 0.01924 1.82089 Item Value Threshold Converged? Maximum Force 0.008060 0.000450 NO RMS Force 0.001591 0.000300 NO Maximum Displacement 0.090642 0.001800 NO RMS Displacement 0.023302 0.001200 NO Predicted change in Energy=-2.024617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532395 0.109252 -0.004090 2 6 0 -1.678069 -0.331227 0.567972 3 6 0 -2.670274 0.595714 1.107776 4 6 0 -2.388866 2.023701 0.997917 5 6 0 -1.150938 2.432845 0.343286 6 6 0 -0.259955 1.526436 -0.123752 7 1 0 -4.501276 0.689725 2.256210 8 1 0 0.215083 -0.583889 -0.390469 9 1 0 -1.892090 -1.395033 0.662900 10 6 0 -3.879385 0.133932 1.562126 11 6 0 -3.328450 2.955729 1.352631 12 1 0 -0.968182 3.504480 0.255547 13 1 0 0.671725 1.828004 -0.597130 14 1 0 -3.235287 4.000431 1.080175 15 16 0 -5.246107 1.014972 -0.128057 16 8 0 -4.740979 2.376228 -0.059446 17 8 0 -6.509213 0.507369 0.302854 18 1 0 -4.149089 2.760752 2.033182 19 1 0 -4.123903 -0.920634 1.564032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354195 0.000000 3 C 2.458336 1.461191 0.000000 4 C 2.848792 2.497152 1.459591 0.000000 5 C 2.429475 2.822843 2.503573 1.458906 0.000000 6 C 1.448087 2.437302 2.862262 2.457168 1.354087 7 H 4.604120 3.444269 2.163401 2.797332 4.233498 8 H 1.090164 2.136931 3.458539 3.937981 3.391916 9 H 2.134601 1.089266 2.183245 3.470845 3.912047 10 C 3.695401 2.459778 1.371724 2.472085 3.770278 11 C 4.214386 3.760788 2.462280 1.370152 2.456368 12 H 3.432914 3.913336 3.476253 2.182239 1.090642 13 H 2.180760 3.397245 3.948950 3.456832 2.138298 14 H 4.860301 4.631472 3.451391 2.151896 2.710137 15 S 4.801539 3.876545 2.887556 3.232518 4.359235 16 O 4.780630 4.135865 2.969926 2.602830 3.613003 17 O 5.997922 4.910548 3.923412 4.445181 5.693874 18 H 4.925587 4.220559 2.780407 2.171038 3.457192 19 H 4.051988 2.705854 2.149539 3.464094 4.644843 6 7 8 9 10 6 C 0.000000 7 H 4.934887 0.000000 8 H 2.179512 5.556172 0.000000 9 H 3.437684 3.700365 2.491530 0.000000 10 C 4.228656 1.085083 4.592665 2.663773 0.000000 11 C 3.693000 2.706797 5.303199 4.633356 2.882699 12 H 2.134973 4.940471 4.304906 5.002477 4.641428 13 H 1.087685 6.016408 2.463424 4.306831 5.314591 14 H 4.052492 3.734510 5.923161 5.575781 3.949298 15 S 5.012317 2.518985 5.696474 4.205136 2.345396 16 O 4.561343 2.874720 5.782250 4.781251 2.898229 17 O 6.346158 2.807252 6.847460 5.006655 2.939594 18 H 4.615329 2.112566 6.008886 4.923644 2.682316 19 H 4.875128 1.792979 4.770774 2.453178 1.082545 11 12 13 14 15 11 C 0.000000 12 H 2.659998 0.000000 13 H 4.590722 2.495381 0.000000 14 H 1.083658 2.462873 4.774676 0.000000 15 S 3.104252 4.964418 5.991810 3.796865 0.000000 16 O 2.079668 3.950465 5.466902 2.490759 1.453574 17 O 4.148946 6.299837 7.356625 4.850186 1.427860 18 H 1.083796 3.719044 5.570351 1.811094 2.986997 19 H 3.962780 5.590380 5.934955 5.024007 2.805188 16 17 18 19 16 O 0.000000 17 O 2.598182 0.000000 18 H 2.208458 3.693502 0.000000 19 H 3.726361 3.052780 3.711246 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.716648 -1.141868 -0.450036 2 6 0 1.563089 -1.555613 0.126125 3 6 0 0.583246 -0.605095 0.647182 4 6 0 0.885985 0.816514 0.513826 5 6 0 2.131544 1.196165 -0.144090 6 6 0 3.010287 0.268905 -0.593035 7 1 0 -1.249202 -0.464562 1.788536 8 1 0 3.454836 -1.852426 -0.822383 9 1 0 1.333142 -2.614380 0.238542 10 6 0 -0.633747 -1.041214 1.105828 11 6 0 -0.040678 1.768184 0.849886 12 1 0 2.330327 2.263342 -0.249544 13 1 0 3.947566 0.548608 -1.068780 14 1 0 0.068613 2.806598 0.559943 15 16 0 -1.982840 -0.169157 -0.603074 16 8 0 -1.457862 1.185494 -0.556201 17 8 0 -3.254436 -0.650694 -0.167239 18 1 0 -0.865902 1.596950 1.531280 19 1 0 -0.893804 -2.091883 1.124991 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113700 0.6912812 0.5922400 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3475318533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.010960 0.000286 0.004527 Ang= 1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372573466291E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042637 0.000059100 -0.000021090 2 6 -0.000069286 0.000023253 0.000057964 3 6 0.000303094 0.000106645 -0.000037031 4 6 0.000277735 -0.000266867 -0.000115270 5 6 -0.000075929 0.000002895 0.000067268 6 6 0.000027680 -0.000072378 -0.000014093 7 1 0.000034907 0.000005008 0.000121262 8 1 -0.000000668 -0.000000720 -0.000001070 9 1 0.000001374 0.000000610 -0.000001501 10 6 -0.000149057 -0.000069967 0.000019004 11 6 -0.000291187 0.000069233 -0.000122892 12 1 0.000000664 -0.000000903 -0.000000657 13 1 -0.000002638 -0.000000096 -0.000000787 14 1 0.000069984 0.000090364 0.000094468 15 16 -0.000157976 -0.000121031 -0.000248489 16 8 0.000043455 0.000275227 0.000024338 17 8 -0.000076222 -0.000017196 0.000027123 18 1 -0.000033536 0.000007575 0.000051831 19 1 0.000054967 -0.000090753 0.000099623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303094 RMS 0.000109127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000758084 RMS 0.000178586 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06963 0.00654 0.00791 0.00880 0.01107 Eigenvalues --- 0.01680 0.01966 0.02275 0.02280 0.02413 Eigenvalues --- 0.02607 0.02784 0.03049 0.03268 0.04156 Eigenvalues --- 0.04896 0.06386 0.06982 0.07925 0.08397 Eigenvalues --- 0.10279 0.10689 0.10864 0.10948 0.11171 Eigenvalues --- 0.11208 0.14128 0.14824 0.15001 0.16466 Eigenvalues --- 0.19703 0.23825 0.25904 0.26249 0.26383 Eigenvalues --- 0.26704 0.27402 0.27504 0.27902 0.28054 Eigenvalues --- 0.29583 0.40399 0.41477 0.42704 0.45417 Eigenvalues --- 0.49618 0.62071 0.63976 0.67360 0.70866 Eigenvalues --- 0.86081 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R18 1 -0.73218 -0.30632 -0.25607 0.20378 0.19331 A28 D30 R7 R9 D26 1 -0.15775 0.15407 0.14113 0.12756 0.12642 RFO step: Lambda0=1.144512485D-06 Lambda=-5.74095263D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00175955 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55906 0.00002 0.00000 0.00013 0.00013 2.55919 R2 2.73649 -0.00009 0.00000 -0.00018 -0.00018 2.73631 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76125 -0.00004 0.00000 -0.00017 -0.00017 2.76108 R5 2.05842 0.00000 0.00000 -0.00003 -0.00003 2.05839 R6 2.75823 0.00003 0.00000 -0.00044 -0.00044 2.75779 R7 2.59218 0.00018 0.00000 0.00025 0.00025 2.59243 R8 2.75693 -0.00004 0.00000 -0.00041 -0.00041 2.75652 R9 2.58921 0.00047 0.00000 0.00081 0.00081 2.59002 R10 2.55885 0.00003 0.00000 0.00018 0.00018 2.55904 R11 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06101 R12 2.05543 0.00000 0.00000 -0.00003 -0.00003 2.05539 R13 2.05051 0.00006 0.00000 -0.00003 -0.00003 2.05048 R14 2.04571 0.00008 0.00000 0.00009 0.00009 2.04581 R15 2.04782 0.00007 0.00000 0.00024 0.00024 2.04805 R16 3.93000 0.00023 0.00000 -0.00497 -0.00497 3.92503 R17 2.04808 0.00006 0.00000 0.00026 0.00026 2.04834 R18 2.74686 0.00022 0.00000 0.00077 0.00077 2.74762 R19 2.69826 0.00008 0.00000 0.00001 0.00001 2.69827 A1 2.10878 -0.00002 0.00000 0.00001 0.00001 2.10879 A2 2.12115 0.00001 0.00000 -0.00007 -0.00007 2.12108 A3 2.05326 0.00001 0.00000 0.00006 0.00006 2.05331 A4 2.12257 0.00004 0.00000 -0.00010 -0.00010 2.12247 A5 2.11848 -0.00002 0.00000 -0.00002 -0.00002 2.11846 A6 2.04197 -0.00002 0.00000 0.00012 0.00012 2.04209 A7 2.05095 0.00000 0.00000 0.00002 0.00002 2.05097 A8 2.10290 -0.00014 0.00000 0.00017 0.00017 2.10307 A9 2.12260 0.00015 0.00000 -0.00012 -0.00012 2.12248 A10 2.06206 -0.00005 0.00000 0.00022 0.00022 2.06229 A11 2.11042 0.00036 0.00000 -0.00032 -0.00032 2.11010 A12 2.10282 -0.00029 0.00000 0.00020 0.00020 2.10302 A13 2.12395 0.00006 0.00000 -0.00010 -0.00010 2.12384 A14 2.04187 -0.00003 0.00000 0.00017 0.00017 2.04204 A15 2.11731 -0.00003 0.00000 -0.00007 -0.00007 2.11725 A16 2.09764 -0.00002 0.00000 -0.00005 -0.00005 2.09759 A17 2.05834 0.00001 0.00000 0.00009 0.00009 2.05844 A18 2.12720 0.00001 0.00000 -0.00004 -0.00004 2.12716 A19 2.14674 -0.00004 0.00000 -0.00012 -0.00012 2.14661 A20 2.12660 -0.00004 0.00000 -0.00027 -0.00027 2.12633 A21 1.94808 0.00002 0.00000 -0.00009 -0.00009 1.94798 A22 2.13145 -0.00009 0.00000 -0.00016 -0.00016 2.13129 A23 1.67140 0.00073 0.00000 0.00186 0.00186 1.67327 A24 2.16450 0.00005 0.00000 -0.00017 -0.00017 2.16433 A25 1.72775 -0.00047 0.00000 0.00097 0.00097 1.72872 A26 1.97840 0.00000 0.00000 -0.00023 -0.00023 1.97816 A27 1.43230 -0.00004 0.00000 0.00093 0.00093 1.43323 A28 2.24732 -0.00003 0.00000 -0.00041 -0.00041 2.24691 A29 2.12826 0.00076 0.00000 -0.00010 -0.00010 2.12816 D1 -0.02013 0.00004 0.00000 0.00000 0.00000 -0.02013 D2 -3.14130 0.00007 0.00000 -0.00005 -0.00005 -3.14135 D3 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00117 0.00003 0.00000 -0.00006 -0.00006 0.00112 D5 0.00501 -0.00003 0.00000 -0.00015 -0.00015 0.00486 D6 -3.13466 -0.00004 0.00000 -0.00012 -0.00012 -3.13478 D7 -3.13743 0.00001 0.00000 -0.00014 -0.00014 -3.13757 D8 0.00609 0.00001 0.00000 -0.00012 -0.00012 0.00597 D9 0.00969 0.00002 0.00000 0.00031 0.00031 0.01000 D10 3.02885 0.00015 0.00000 0.00093 0.00093 3.02978 D11 3.13172 -0.00001 0.00000 0.00036 0.00036 3.13208 D12 -0.13231 0.00012 0.00000 0.00098 0.00098 -0.13133 D13 0.01460 -0.00008 0.00000 -0.00047 -0.00047 0.01413 D14 3.02221 0.00000 0.00000 0.00047 0.00047 3.02267 D15 -3.00309 -0.00019 0.00000 -0.00112 -0.00112 -3.00421 D16 0.00451 -0.00011 0.00000 -0.00018 -0.00018 0.00433 D17 2.77269 -0.00016 0.00000 -0.00055 -0.00055 2.77214 D18 0.03272 0.00005 0.00000 0.00098 0.00098 0.03370 D19 -0.49644 -0.00003 0.00000 0.00011 0.00011 -0.49634 D20 3.04677 0.00017 0.00000 0.00164 0.00164 3.04841 D21 -0.02992 0.00010 0.00000 0.00034 0.00034 -0.02958 D22 3.12293 0.00006 0.00000 0.00024 0.00024 3.12317 D23 -3.03813 -0.00004 0.00000 -0.00055 -0.00055 -3.03868 D24 0.11472 -0.00007 0.00000 -0.00065 -0.00065 0.11407 D25 -2.89999 -0.00036 0.00000 -0.00405 -0.00405 -2.90404 D26 -1.07766 -0.00046 0.00000 -0.00166 -0.00166 -1.07932 D27 0.39370 -0.00002 0.00000 0.00071 0.00071 0.39440 D28 0.10449 -0.00026 0.00000 -0.00309 -0.00309 0.10140 D29 1.92682 -0.00036 0.00000 -0.00070 -0.00070 1.92612 D30 -2.88501 0.00009 0.00000 0.00167 0.00167 -2.88334 D31 0.02047 -0.00004 0.00000 -0.00004 -0.00004 0.02043 D32 -3.12313 -0.00003 0.00000 -0.00006 -0.00006 -3.12318 D33 -3.13287 -0.00001 0.00000 0.00008 0.00008 -3.13280 D34 0.00672 0.00000 0.00000 0.00006 0.00006 0.00677 D35 0.98884 0.00001 0.00000 -0.00031 -0.00031 0.98853 D36 -3.13270 -0.00001 0.00000 0.00023 0.00023 -3.13247 D37 -1.16869 0.00003 0.00000 0.00002 0.00002 -1.16867 D38 1.82089 0.00000 0.00000 -0.00049 -0.00049 1.82040 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.006295 0.001800 NO RMS Displacement 0.001758 0.001200 NO Predicted change in Energy=-2.298172D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531570 0.109151 -0.003692 2 6 0 -1.677244 -0.331688 0.568253 3 6 0 -2.669908 0.595026 1.107351 4 6 0 -2.389307 2.022868 0.996626 5 6 0 -1.151528 2.432503 0.342510 6 6 0 -0.259795 1.526328 -0.123829 7 1 0 -4.500362 0.689071 2.256717 8 1 0 0.216313 -0.583828 -0.389572 9 1 0 -1.890771 -1.395553 0.663482 10 6 0 -3.878705 0.132996 1.562675 11 6 0 -3.329793 2.954588 1.351407 12 1 0 -0.969285 3.504185 0.254326 13 1 0 0.671886 1.828250 -0.596940 14 1 0 -3.235565 3.999989 1.081513 15 16 0 -5.247768 1.017816 -0.129560 16 8 0 -4.741669 2.379048 -0.059070 17 8 0 -6.510875 0.510700 0.301939 18 1 0 -4.149700 2.759232 2.032953 19 1 0 -4.122006 -0.921897 1.566573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354263 0.000000 3 C 2.458248 1.461098 0.000000 4 C 2.848533 2.496892 1.459359 0.000000 5 C 2.429438 2.822780 2.503354 1.458686 0.000000 6 C 1.447993 2.437285 2.862127 2.456989 1.354184 7 H 4.604028 3.444250 2.163434 2.797034 4.233017 8 H 1.090161 2.136951 3.458431 3.937723 3.391930 9 H 2.134639 1.089253 2.183227 3.470609 3.911971 10 C 3.695591 2.459927 1.371854 2.471909 3.770150 11 C 4.214600 3.760832 2.462223 1.370578 2.456681 12 H 3.432845 3.913269 3.476057 2.182148 1.090638 13 H 2.180722 3.397266 3.948802 3.456621 2.138347 14 H 4.860852 4.631978 3.451725 2.152293 2.710414 15 S 4.804585 3.880303 2.890340 3.232526 4.359286 16 O 4.783350 4.139121 2.972451 2.602876 3.612926 17 O 6.000561 4.913708 3.925407 4.444835 5.693643 18 H 4.925618 4.220447 2.780343 2.171448 3.457366 19 H 4.052163 2.705893 2.149542 3.463918 4.644790 6 7 8 9 10 6 C 0.000000 7 H 4.934613 0.000000 8 H 2.179462 5.556090 0.000000 9 H 3.437634 3.700543 2.491510 0.000000 10 C 4.228732 1.085067 4.592851 2.664000 0.000000 11 C 3.693391 2.705991 5.303420 4.633330 2.882242 12 H 2.135017 4.939933 4.304892 5.002397 4.641273 13 H 1.087668 6.016081 2.463466 4.306829 5.314669 14 H 4.053030 3.734032 5.923759 5.576297 3.949529 15 S 5.013830 2.522104 5.699917 4.209833 2.349660 16 O 4.562731 2.876999 5.785279 4.785114 2.901640 17 O 6.347344 2.809828 6.850637 5.010975 2.942861 18 H 4.615530 2.111540 6.008889 4.923459 2.681737 19 H 4.875237 1.792950 4.770934 2.453229 1.082595 11 12 13 14 15 11 C 0.000000 12 H 2.660383 0.000000 13 H 4.591092 2.495367 0.000000 14 H 1.083783 2.462942 4.775126 0.000000 15 S 3.102093 4.963347 5.993125 3.795921 0.000000 16 O 2.077037 3.949054 5.468021 2.489323 1.453980 17 O 4.146475 6.298605 7.357715 4.848766 1.427864 18 H 1.083935 3.719342 5.570525 1.811176 2.985758 19 H 3.962453 5.590335 5.935107 5.024542 2.811884 16 17 18 19 16 O 0.000000 17 O 2.598296 0.000000 18 H 2.207153 3.691538 0.000000 19 H 3.731345 3.059138 3.710659 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719056 -1.139081 -0.451341 2 6 0 1.566091 -1.555225 0.124442 3 6 0 0.584862 -0.606712 0.646285 4 6 0 0.885188 0.815258 0.513867 5 6 0 2.130023 1.197658 -0.143342 6 6 0 3.010434 0.272198 -0.593024 7 1 0 -1.246917 -0.469674 1.789200 8 1 0 3.458345 -1.848165 -0.824305 9 1 0 1.337836 -2.614454 0.235820 10 6 0 -0.631227 -1.045021 1.105628 11 6 0 -0.043352 1.765162 0.851477 12 1 0 2.327086 2.265238 -0.247882 13 1 0 3.947292 0.553924 -1.068365 14 1 0 0.065787 2.804802 0.565431 15 16 0 -1.983985 -0.168427 -0.603912 16 8 0 -1.459530 1.186735 -0.553496 17 8 0 -3.254935 -0.651449 -0.167826 18 1 0 -0.867497 1.591743 1.533845 19 1 0 -0.888909 -2.096314 1.125467 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112463 0.6908279 0.5919314 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3131739562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000793 -0.000070 -0.000363 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372774383123E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002775 -0.000003651 0.000001580 2 6 0.000004231 -0.000002184 -0.000004873 3 6 -0.000025036 -0.000004244 -0.000005900 4 6 -0.000010039 0.000022955 0.000016646 5 6 0.000003977 -0.000001910 -0.000004785 6 6 -0.000001981 0.000004785 0.000000638 7 1 -0.000006933 -0.000002192 -0.000014465 8 1 0.000000020 -0.000000049 0.000000047 9 1 -0.000000130 -0.000000072 0.000000145 10 6 0.000008701 0.000010039 -0.000003012 11 6 -0.000001313 -0.000001466 -0.000002054 12 1 0.000000190 0.000000013 0.000000081 13 1 0.000000191 0.000000099 0.000000236 14 1 0.000006192 -0.000004058 -0.000005878 15 16 0.000018959 -0.000001281 0.000030430 16 8 0.000002358 -0.000027378 0.000005746 17 8 0.000007433 0.000000045 -0.000000461 18 1 0.000006607 -0.000000686 -0.000000343 19 1 -0.000010654 0.000011234 -0.000013776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030430 RMS 0.000009247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000111979 RMS 0.000027016 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07752 0.00648 0.00790 0.00876 0.01107 Eigenvalues --- 0.01669 0.01930 0.02234 0.02277 0.02393 Eigenvalues --- 0.02577 0.02780 0.03047 0.03266 0.04149 Eigenvalues --- 0.04877 0.06406 0.06994 0.07935 0.08420 Eigenvalues --- 0.10291 0.10704 0.10944 0.11087 0.11206 Eigenvalues --- 0.11236 0.14127 0.14824 0.15001 0.16466 Eigenvalues --- 0.19753 0.23949 0.25945 0.26249 0.26389 Eigenvalues --- 0.26714 0.27414 0.27504 0.27905 0.28054 Eigenvalues --- 0.29715 0.40402 0.41482 0.42810 0.45417 Eigenvalues --- 0.49699 0.62311 0.63976 0.67381 0.70893 Eigenvalues --- 0.87333 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R18 1 -0.74637 -0.28516 -0.24094 0.19888 0.19414 D30 A28 R7 R9 R6 1 0.15884 -0.15468 0.13980 0.12681 -0.12637 RFO step: Lambda0=5.567047578D-08 Lambda=-1.28358637D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030993 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55919 0.00000 0.00000 -0.00002 -0.00002 2.55917 R2 2.73631 0.00001 0.00000 0.00002 0.00002 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 0.00000 0.00000 0.00002 0.00002 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75779 -0.00001 0.00000 0.00006 0.00006 2.75785 R7 2.59243 -0.00001 0.00000 -0.00003 -0.00003 2.59240 R8 2.75652 0.00000 0.00000 0.00005 0.00005 2.75657 R9 2.59002 -0.00004 0.00000 -0.00009 -0.00009 2.58993 R10 2.55904 0.00000 0.00000 -0.00002 -0.00002 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05539 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05048 -0.00001 0.00000 0.00001 0.00001 2.05049 R14 2.04581 -0.00001 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04804 R16 3.92503 -0.00004 0.00000 0.00095 0.00095 3.92599 R17 2.04834 -0.00001 0.00000 -0.00004 -0.00004 2.04831 R18 2.74762 -0.00001 0.00000 -0.00010 -0.00010 2.74753 R19 2.69827 -0.00001 0.00000 0.00000 0.00000 2.69828 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12247 -0.00001 0.00000 0.00001 0.00001 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10307 0.00002 0.00000 -0.00004 -0.00004 2.10303 A9 2.12248 -0.00003 0.00000 0.00004 0.00004 2.12252 A10 2.06229 0.00001 0.00000 -0.00004 -0.00004 2.06225 A11 2.11010 -0.00006 0.00000 0.00005 0.00005 2.11015 A12 2.10302 0.00005 0.00000 -0.00003 -0.00003 2.10299 A13 2.12384 -0.00001 0.00000 0.00002 0.00002 2.12387 A14 2.04204 0.00000 0.00000 -0.00002 -0.00002 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00001 0.00001 2.09759 A17 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14661 0.00001 0.00000 0.00003 0.00003 2.14664 A20 2.12633 0.00001 0.00000 0.00005 0.00005 2.12638 A21 1.94798 -0.00001 0.00000 -0.00001 -0.00001 1.94797 A22 2.13129 0.00001 0.00000 -0.00006 -0.00006 2.13123 A23 1.67327 -0.00011 0.00000 -0.00023 -0.00023 1.67304 A24 2.16433 -0.00001 0.00000 0.00005 0.00005 2.16438 A25 1.72872 0.00009 0.00000 0.00026 0.00026 1.72899 A26 1.97816 0.00000 0.00000 0.00006 0.00006 1.97822 A27 1.43323 0.00000 0.00000 -0.00031 -0.00031 1.43292 A28 2.24691 0.00001 0.00000 0.00006 0.00006 2.24697 A29 2.12816 -0.00011 0.00000 0.00008 0.00008 2.12824 D1 -0.02013 -0.00001 0.00000 0.00000 0.00000 -0.02013 D2 -3.14135 -0.00001 0.00000 0.00001 0.00001 -3.14134 D3 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00112 0.00000 0.00000 0.00001 0.00001 0.00113 D5 0.00486 0.00000 0.00000 -0.00002 -0.00002 0.00485 D6 -3.13478 0.00001 0.00000 -0.00002 -0.00002 -3.13480 D7 -3.13757 0.00000 0.00000 -0.00002 -0.00002 -3.13758 D8 0.00597 0.00000 0.00000 -0.00002 -0.00002 0.00595 D9 0.01000 0.00000 0.00000 0.00003 0.00003 0.01003 D10 3.02978 -0.00002 0.00000 0.00003 0.00003 3.02981 D11 3.13208 0.00000 0.00000 0.00002 0.00002 3.13210 D12 -0.13133 -0.00002 0.00000 0.00002 0.00002 -0.13131 D13 0.01413 0.00001 0.00000 -0.00004 -0.00004 0.01409 D14 3.02267 0.00000 0.00000 -0.00016 -0.00016 3.02251 D15 -3.00421 0.00003 0.00000 -0.00003 -0.00003 -3.00424 D16 0.00433 0.00002 0.00000 -0.00015 -0.00015 0.00418 D17 2.77214 0.00002 0.00000 0.00012 0.00012 2.77226 D18 0.03370 -0.00001 0.00000 -0.00012 -0.00012 0.03359 D19 -0.49634 0.00000 0.00000 0.00011 0.00011 -0.49623 D20 3.04841 -0.00003 0.00000 -0.00012 -0.00012 3.04829 D21 -0.02958 -0.00002 0.00000 0.00003 0.00003 -0.02955 D22 3.12317 -0.00001 0.00000 0.00003 0.00003 3.12320 D23 -3.03868 0.00001 0.00000 0.00014 0.00014 -3.03854 D24 0.11407 0.00001 0.00000 0.00014 0.00014 0.11421 D25 -2.90404 0.00005 0.00000 0.00025 0.00025 -2.90379 D26 -1.07932 0.00008 0.00000 0.00040 0.00040 -1.07892 D27 0.39440 0.00001 0.00000 -0.00012 -0.00012 0.39428 D28 0.10140 0.00003 0.00000 0.00013 0.00013 0.10153 D29 1.92612 0.00006 0.00000 0.00028 0.00028 1.92640 D30 -2.88334 -0.00001 0.00000 -0.00024 -0.00024 -2.88358 D31 0.02043 0.00001 0.00000 0.00000 0.00000 0.02043 D32 -3.12318 0.00001 0.00000 0.00000 0.00000 -3.12318 D33 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D34 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D35 0.98853 0.00000 0.00000 -0.00005 -0.00005 0.98847 D36 -3.13247 0.00000 0.00000 -0.00011 -0.00011 -3.13258 D37 -1.16867 -0.00001 0.00000 -0.00011 -0.00011 -1.16878 D38 1.82040 -0.00001 0.00000 0.00000 0.00000 1.82040 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001262 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-3.634408D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3706 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 2.077 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.454 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8247 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5292 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6087 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0029 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.512 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.497 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6093 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1604 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.8999 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 120.4941 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 121.6873 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0002 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3094 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1828 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9397 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8775 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9919 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8297 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6112 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1138 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8711 -DE/DX = -0.0001 ! ! A24 A(4,11,18) 124.0068 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.0486 -DE/DX = 0.0001 ! ! A26 A(14,11,18) 113.3404 -DE/DX = 0.0 ! ! A27 A(16,11,18) 82.118 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7384 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9346 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -1.1533 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.986 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8968 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.064 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2787 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6099 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7695 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3419 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5732 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5939 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4548 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5246 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8098 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1864 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1284 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2482 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8319 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.931 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.438 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.661 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6947 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9445 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.1035 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5357 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3892 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -61.8406 -DE/DX = 0.0001 ! ! D27 D(3,4,11,18) 22.5976 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8098 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.3584 -DE/DX = 0.0001 ! ! D30 D(5,4,11,18) -165.2034 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1706 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9453 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.496 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3881 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 56.6384 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -179.4773 -DE/DX = 0.0 ! ! D37 D(18,11,16,15) -66.9599 -DE/DX = 0.0 ! ! D38 D(17,15,16,11) 104.301 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531570 0.109151 -0.003692 2 6 0 -1.677244 -0.331688 0.568253 3 6 0 -2.669908 0.595026 1.107351 4 6 0 -2.389307 2.022868 0.996626 5 6 0 -1.151528 2.432503 0.342510 6 6 0 -0.259795 1.526328 -0.123829 7 1 0 -4.500362 0.689071 2.256717 8 1 0 0.216313 -0.583828 -0.389572 9 1 0 -1.890771 -1.395553 0.663482 10 6 0 -3.878705 0.132996 1.562675 11 6 0 -3.329793 2.954588 1.351407 12 1 0 -0.969285 3.504185 0.254326 13 1 0 0.671886 1.828250 -0.596940 14 1 0 -3.235565 3.999989 1.081513 15 16 0 -5.247768 1.017816 -0.129560 16 8 0 -4.741669 2.379048 -0.059070 17 8 0 -6.510875 0.510700 0.301939 18 1 0 -4.149700 2.759232 2.032953 19 1 0 -4.122006 -0.921897 1.566573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354263 0.000000 3 C 2.458248 1.461098 0.000000 4 C 2.848533 2.496892 1.459359 0.000000 5 C 2.429438 2.822780 2.503354 1.458686 0.000000 6 C 1.447993 2.437285 2.862127 2.456989 1.354184 7 H 4.604028 3.444250 2.163434 2.797034 4.233017 8 H 1.090161 2.136951 3.458431 3.937723 3.391930 9 H 2.134639 1.089253 2.183227 3.470609 3.911971 10 C 3.695591 2.459927 1.371854 2.471909 3.770150 11 C 4.214600 3.760832 2.462223 1.370578 2.456681 12 H 3.432845 3.913269 3.476057 2.182148 1.090638 13 H 2.180722 3.397266 3.948802 3.456621 2.138347 14 H 4.860852 4.631978 3.451725 2.152293 2.710414 15 S 4.804585 3.880303 2.890340 3.232526 4.359286 16 O 4.783350 4.139121 2.972451 2.602876 3.612926 17 O 6.000561 4.913708 3.925407 4.444835 5.693643 18 H 4.925618 4.220447 2.780343 2.171448 3.457366 19 H 4.052163 2.705893 2.149542 3.463918 4.644790 6 7 8 9 10 6 C 0.000000 7 H 4.934613 0.000000 8 H 2.179462 5.556090 0.000000 9 H 3.437634 3.700543 2.491510 0.000000 10 C 4.228732 1.085067 4.592851 2.664000 0.000000 11 C 3.693391 2.705991 5.303420 4.633330 2.882242 12 H 2.135017 4.939933 4.304892 5.002397 4.641273 13 H 1.087668 6.016081 2.463466 4.306829 5.314669 14 H 4.053030 3.734032 5.923759 5.576297 3.949529 15 S 5.013830 2.522104 5.699917 4.209833 2.349660 16 O 4.562731 2.876999 5.785279 4.785114 2.901640 17 O 6.347344 2.809828 6.850637 5.010975 2.942861 18 H 4.615530 2.111540 6.008889 4.923459 2.681737 19 H 4.875237 1.792950 4.770934 2.453229 1.082595 11 12 13 14 15 11 C 0.000000 12 H 2.660383 0.000000 13 H 4.591092 2.495367 0.000000 14 H 1.083783 2.462942 4.775126 0.000000 15 S 3.102093 4.963347 5.993125 3.795921 0.000000 16 O 2.077037 3.949054 5.468021 2.489323 1.453980 17 O 4.146475 6.298605 7.357715 4.848766 1.427864 18 H 1.083935 3.719342 5.570525 1.811176 2.985758 19 H 3.962453 5.590335 5.935107 5.024542 2.811884 16 17 18 19 16 O 0.000000 17 O 2.598296 0.000000 18 H 2.207153 3.691538 0.000000 19 H 3.731345 3.059138 3.710659 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719056 -1.139081 -0.451341 2 6 0 1.566091 -1.555225 0.124442 3 6 0 0.584862 -0.606712 0.646285 4 6 0 0.885188 0.815258 0.513867 5 6 0 2.130023 1.197658 -0.143342 6 6 0 3.010434 0.272198 -0.593024 7 1 0 -1.246917 -0.469674 1.789200 8 1 0 3.458345 -1.848165 -0.824305 9 1 0 1.337836 -2.614454 0.235820 10 6 0 -0.631227 -1.045021 1.105628 11 6 0 -0.043352 1.765162 0.851477 12 1 0 2.327086 2.265238 -0.247882 13 1 0 3.947292 0.553924 -1.068365 14 1 0 0.065787 2.804802 0.565431 15 16 0 -1.983985 -0.168427 -0.603912 16 8 0 -1.459530 1.186735 -0.553496 17 8 0 -3.254935 -0.651449 -0.167826 18 1 0 -0.867497 1.591743 1.533845 19 1 0 -0.888909 -2.096314 1.125467 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112463 0.6908279 0.5919314 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08058 -1.01844 -0.99241 Alpha occ. eigenvalues -- -0.90566 -0.84890 -0.77588 -0.74769 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61352 -0.59374 -0.56142 -0.54491 Alpha occ. eigenvalues -- -0.54018 -0.53150 -0.51862 -0.51310 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45779 -0.44370 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40140 -0.38037 -0.34389 -0.31283 Alpha virt. eigenvalues -- -0.03880 -0.01316 0.02280 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10090 0.13866 0.14013 0.15609 Alpha virt. eigenvalues -- 0.16551 0.17960 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20569 0.20985 0.21088 0.21237 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23448 0.27917 0.28858 Alpha virt. eigenvalues -- 0.29447 0.29982 0.33103 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10167 -1.08058 -1.01844 -0.99241 1 1 C 1S 0.00814 0.29032 -0.16803 0.37551 -0.14888 2 1PX -0.00531 -0.08267 0.03738 -0.01597 0.09560 3 1PY 0.00229 0.06400 -0.03372 0.06205 0.10139 4 1PZ 0.00229 0.04143 -0.01943 0.00852 -0.04709 5 2 C 1S 0.02040 0.31345 -0.15246 0.15303 -0.36897 6 1PX -0.01009 0.00930 -0.02578 0.16204 0.04618 7 1PY 0.00876 0.11232 -0.04618 0.01506 -0.01340 8 1PZ 0.00327 -0.00475 0.01081 -0.07969 -0.02225 9 3 C 1S 0.06740 0.38689 -0.10622 -0.27090 -0.31986 10 1PX -0.02932 0.04235 -0.05036 0.15112 0.04389 11 1PY 0.00787 0.04438 0.00584 -0.07188 0.19085 12 1PZ -0.00164 -0.03434 0.01767 -0.06427 -0.00614 13 4 C 1S 0.04699 0.38663 -0.09397 -0.29622 0.27738 14 1PX -0.02074 0.01401 -0.05373 0.17130 0.05056 15 1PY -0.01160 -0.05881 0.02788 -0.02845 0.20615 16 1PZ 0.00198 -0.02346 0.01599 -0.07355 -0.03550 17 5 C 1S 0.01233 0.31327 -0.14650 0.12573 0.39197 18 1PX -0.00714 -0.03502 -0.00819 0.14050 -0.02505 19 1PY -0.00487 -0.10195 0.05340 -0.09066 0.00506 20 1PZ 0.00258 0.01687 0.00182 -0.06993 0.01298 21 6 C 1S 0.00691 0.28441 -0.16352 0.35597 0.19459 22 1PX -0.00475 -0.10050 0.04692 -0.03775 -0.05237 23 1PY -0.00079 -0.01985 0.01455 -0.06052 0.13275 24 1PZ 0.00206 0.05061 -0.02436 0.01930 0.02720 25 7 H 1S 0.05514 0.06383 -0.00563 -0.13606 -0.09488 26 8 H 1S 0.00148 0.08374 -0.05257 0.14490 -0.06084 27 9 H 1S 0.00776 0.09557 -0.04695 0.04020 -0.16974 28 10 C 1S 0.09235 0.17710 -0.02945 -0.29948 -0.30793 29 1PX -0.01507 0.09342 -0.01920 -0.07317 -0.10424 30 1PY 0.02789 0.04501 0.00925 -0.06398 0.01426 31 1PZ -0.02717 -0.03524 0.00461 0.01834 0.03989 32 11 C 1S 0.03902 0.20253 0.00417 -0.35201 0.29776 33 1PX -0.00705 0.05691 -0.03674 -0.04908 0.08984 34 1PY -0.02376 -0.08026 0.00045 0.08842 -0.01645 35 1PZ -0.00397 -0.02790 -0.00591 0.00474 -0.03659 36 12 H 1S 0.00348 0.09742 -0.04405 0.02714 0.18070 37 13 H 1S 0.00115 0.08084 -0.05040 0.13529 0.07830 38 14 H 1S 0.00918 0.06776 0.00090 -0.12347 0.14047 39 15 S 1S 0.62411 -0.03470 0.04131 0.03669 -0.00786 40 1PX -0.15334 0.15566 0.28699 -0.00745 -0.03906 41 1PY 0.12456 0.09559 0.32014 0.08974 0.01910 42 1PZ 0.11737 -0.01001 -0.05753 -0.04698 -0.01495 43 1D 0 -0.05506 0.00332 -0.01128 -0.01130 -0.00326 44 1D+1 -0.02964 0.01633 0.02715 -0.00319 -0.00484 45 1D-1 -0.01111 0.00666 0.01366 0.00007 0.00207 46 1D+2 0.00545 -0.02482 -0.07260 -0.01774 0.00299 47 1D-2 0.07481 -0.00616 0.00816 0.01073 0.00620 48 16 O 1S 0.40291 0.17266 0.59208 0.15128 0.03331 49 1PX -0.10518 0.01913 -0.04833 -0.06495 0.01669 50 1PY -0.21444 -0.04589 -0.17578 -0.05215 0.01448 51 1PZ 0.01624 0.01602 -0.00730 -0.04669 0.01553 52 17 O 1S 0.47668 -0.24418 -0.49680 -0.03444 0.04951 53 1PX 0.23624 -0.07415 -0.13648 -0.01029 0.00386 54 1PY 0.11716 -0.02570 -0.02515 0.01212 0.00985 55 1PZ -0.06829 0.03243 0.05101 -0.00946 -0.00912 56 18 H 1S 0.03050 0.07834 0.01716 -0.15479 0.09020 57 19 H 1S 0.03367 0.05443 -0.01884 -0.10066 -0.13832 6 7 8 9 10 O O O O O Eigenvalues -- -0.90566 -0.84890 -0.77588 -0.74769 -0.71678 1 1 C 1S 0.30822 0.26567 0.10567 0.14525 -0.19188 2 1PX -0.08548 0.18382 0.14754 0.00132 -0.05216 3 1PY -0.16065 0.08754 0.17027 -0.11663 0.12768 4 1PZ 0.04251 -0.09419 -0.07206 -0.00366 0.02525 5 2 C 1S 0.26828 -0.20914 -0.29716 -0.04842 0.12736 6 1PX 0.17810 0.11891 0.02565 0.16409 -0.19351 7 1PY -0.03346 -0.05221 0.20077 -0.04625 0.03836 8 1PZ -0.08750 -0.06511 -0.00817 -0.09054 0.09397 9 3 C 1S -0.15316 -0.16647 0.20016 -0.16262 0.13026 10 1PX 0.14885 -0.23834 0.02305 -0.05174 0.10693 11 1PY 0.04244 -0.03104 0.31812 0.09706 -0.10798 12 1PZ -0.06093 0.10575 0.00152 0.00071 -0.07645 13 4 C 1S 0.10512 -0.20162 0.22720 0.13961 -0.15595 14 1PX -0.14447 -0.18321 -0.10327 0.08927 -0.12492 15 1PY 0.13545 0.11236 -0.28259 0.08315 -0.06014 16 1PZ 0.06299 0.08346 0.06114 -0.03749 0.06839 17 5 C 1S -0.29638 -0.17194 -0.28253 0.08115 -0.10918 18 1PX -0.14318 0.15742 -0.06831 -0.15514 0.19444 19 1PY 0.04997 -0.02308 -0.18795 0.05891 -0.06532 20 1PZ 0.07047 -0.08490 0.03769 0.08270 -0.10102 21 6 C 1S -0.25328 0.30976 0.09783 -0.16764 0.18885 22 1PX 0.03516 0.12684 0.06217 -0.05778 0.07495 23 1PY -0.20857 -0.13687 -0.22856 -0.06887 0.10507 24 1PZ -0.01930 -0.06666 -0.03098 0.02950 -0.03904 25 7 H 1S -0.12878 0.21037 -0.07590 0.10787 -0.17723 26 8 H 1S 0.15556 0.17751 0.05650 0.11258 -0.16640 27 9 H 1S 0.11187 -0.08053 -0.25495 -0.02124 0.06556 28 10 C 1S -0.32726 0.32725 -0.16772 0.10095 -0.24101 29 1PX -0.03953 -0.09159 0.07819 -0.16421 0.11454 30 1PY 0.00040 0.01055 0.15469 0.00896 0.03075 31 1PZ 0.01144 0.05290 -0.03180 0.01548 -0.11697 32 11 C 1S 0.37831 0.26291 -0.15401 -0.11609 0.20970 33 1PX 0.01652 -0.09882 0.03107 0.14306 -0.11443 34 1PY 0.00061 0.04042 -0.18320 -0.06397 0.09305 35 1PZ -0.00077 0.05381 0.00323 -0.01961 0.09796 36 12 H 1S -0.12271 -0.06707 -0.24893 0.04967 -0.06185 37 13 H 1S -0.12184 0.19843 0.04961 -0.12414 0.15286 38 14 H 1S 0.17372 0.12864 -0.17571 -0.08321 0.13072 39 15 S 1S -0.03713 0.01413 0.00820 0.41418 0.31667 40 1PX -0.04393 0.04522 -0.00491 0.07478 0.00698 41 1PY 0.01860 -0.04692 0.01634 -0.03748 -0.00529 42 1PZ -0.01782 0.06673 -0.02188 0.00009 -0.04341 43 1D 0 -0.00341 0.01118 -0.00360 0.00860 -0.00013 44 1D+1 -0.00510 0.00716 -0.00102 0.00660 0.00163 45 1D-1 0.00400 0.00231 0.00041 -0.00335 0.00608 46 1D+2 0.00530 0.00478 0.00182 -0.00834 0.00242 47 1D-2 0.00600 -0.00886 0.00419 -0.00765 -0.00220 48 16 O 1S 0.05044 -0.04611 -0.03694 -0.41166 -0.30313 49 1PX 0.03131 0.04680 -0.00929 -0.08630 -0.05587 50 1PY 0.03602 0.02008 -0.03605 -0.24672 -0.16189 51 1PZ 0.03231 0.06669 -0.02046 -0.03974 0.01666 52 17 O 1S 0.06759 -0.04534 0.00955 -0.41234 -0.29613 53 1PX -0.00663 0.01563 -0.00510 0.19178 0.15632 54 1PY 0.00845 -0.01254 0.00733 0.05171 0.06852 55 1PZ -0.00954 0.02527 -0.01155 -0.04642 -0.07741 56 18 H 1S 0.16108 0.18873 -0.07490 -0.11639 0.17118 57 19 H 1S -0.14467 0.15789 -0.17705 0.06746 -0.15047 11 12 13 14 15 O O O O O Eigenvalues -- -0.63685 -0.61352 -0.59374 -0.56142 -0.54491 1 1 C 1S 0.03265 -0.03112 0.18268 0.00421 -0.02843 2 1PX 0.27515 -0.12687 0.11008 0.00961 0.16850 3 1PY -0.18967 -0.27662 -0.12776 0.00347 -0.10029 4 1PZ -0.14158 0.06503 -0.05653 -0.09725 -0.02866 5 2 C 1S 0.00757 0.07970 -0.17719 -0.00421 0.00147 6 1PX -0.12522 0.20481 0.06582 -0.09697 -0.06499 7 1PY -0.25015 -0.18291 0.20864 0.02359 -0.07573 8 1PZ 0.05739 -0.09879 -0.03369 -0.08245 0.11007 9 3 C 1S 0.10298 -0.02737 0.21077 0.00367 0.03501 10 1PX -0.15018 -0.07593 -0.14923 -0.06061 0.17187 11 1PY -0.07308 0.27010 -0.03604 -0.01854 0.08712 12 1PZ 0.06404 0.05656 0.06068 -0.23544 0.05492 13 4 C 1S 0.09593 -0.01552 -0.21240 -0.01710 0.06752 14 1PX -0.11861 -0.18824 0.11583 -0.07685 0.13990 15 1PY 0.14138 -0.20256 -0.13187 -0.00394 -0.14833 16 1PZ 0.05581 0.10829 -0.04909 -0.23939 0.02340 17 5 C 1S 0.00201 0.07564 0.17456 0.00554 0.01392 18 1PX -0.00484 0.25127 0.03354 -0.08455 -0.05692 19 1PY 0.27967 0.06219 0.22383 0.04669 0.00789 20 1PZ 0.00073 -0.12405 -0.01627 -0.08621 0.08588 21 6 C 1S 0.04187 -0.02305 -0.19246 -0.01153 -0.01712 22 1PX 0.32493 -0.00236 -0.13970 0.00306 0.13999 23 1PY 0.04247 0.31657 -0.03667 -0.02907 0.02819 24 1PZ 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0.01957 0.00893 44 1D+1 -0.00109 0.00386 0.00298 -0.01031 -0.02039 45 1D-1 -0.00619 0.01342 0.00594 0.00220 -0.00252 46 1D+2 -0.00131 0.00339 0.00631 0.03320 0.04826 47 1D-2 0.00734 0.00049 -0.00743 0.03788 -0.02835 48 16 O 1S -0.01699 -0.02838 -0.01975 0.12529 0.22164 49 1PX -0.02626 0.04997 -0.03848 0.42066 -0.07956 50 1PY -0.04983 -0.03397 0.02365 0.09011 0.47077 51 1PZ -0.11515 0.14723 0.01715 0.27912 0.06370 52 17 O 1S 0.03605 0.03210 -0.02096 -0.06404 -0.31566 53 1PX -0.04664 -0.01053 0.00265 0.27907 0.38464 54 1PY 0.00605 -0.00718 0.03694 -0.20113 0.17811 55 1PZ -0.05930 0.09083 -0.04086 0.17331 -0.19123 56 18 H 1S -0.18783 0.15699 0.12317 -0.08747 0.08463 57 19 H 1S -0.07757 -0.20233 -0.17717 -0.01967 0.04161 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53150 -0.51862 -0.51310 -0.49681 1 1 C 1S -0.02337 0.02693 0.03769 -0.05878 0.00802 2 1PX 0.20354 -0.22849 -0.12268 -0.10167 0.11263 3 1PY 0.01499 0.07463 0.17670 -0.02849 0.30336 4 1PZ -0.07587 0.13366 0.05228 0.03705 0.10521 5 2 C 1S 0.02199 0.06663 0.00111 0.05271 0.06194 6 1PX -0.19095 0.11482 0.05743 0.08170 -0.08307 7 1PY -0.00789 0.43541 -0.00553 -0.11327 -0.10036 8 1PZ 0.12541 -0.02569 -0.03875 -0.04610 0.21013 9 3 C 1S 0.02193 0.05036 -0.03272 0.02934 -0.03617 10 1PX 0.19975 0.19965 -0.21616 -0.09609 0.00943 11 1PY -0.03142 -0.01123 -0.16555 0.11210 -0.15920 12 1PZ -0.06464 -0.05149 0.09510 0.05444 0.16829 13 4 C 1S 0.02529 -0.03887 -0.03183 -0.00672 -0.05854 14 1PX 0.20711 -0.13882 -0.14202 0.08170 0.13446 15 1PY -0.06173 0.03745 0.26094 -0.05160 0.17120 16 1PZ -0.04441 0.09126 0.04471 -0.11518 0.11281 17 5 C 1S 0.02212 -0.06569 -0.00337 -0.07175 0.04169 18 1PX -0.16006 0.05958 0.04473 -0.07644 -0.06091 19 1PY 0.09039 0.44772 -0.00638 -0.10642 0.13156 20 1PZ 0.11904 -0.02116 -0.03995 -0.00667 0.19128 21 6 C 1S -0.02300 -0.03171 0.03744 0.05233 0.02151 22 1PX 0.17149 0.28868 -0.16335 0.09449 0.01687 23 1PY -0.10707 -0.03472 -0.10606 0.05676 -0.30625 24 1PZ -0.05839 -0.13640 0.06930 -0.07934 0.14967 25 7 H 1S 0.08127 0.12175 -0.09459 0.22133 0.17230 26 8 H 1S 0.10281 -0.16867 -0.14374 -0.08184 -0.11743 27 9 H 1S 0.05608 -0.28764 -0.01057 0.08335 0.13058 28 10 C 1S -0.04935 0.01749 0.00555 0.03641 -0.03573 29 1PX -0.14357 -0.15065 0.23131 -0.02175 0.04194 30 1PY 0.00234 0.00548 0.08201 0.42865 0.35504 31 1PZ 0.06629 0.12171 -0.08443 0.12037 0.14608 32 11 C 1S -0.02908 -0.02077 -0.01269 -0.02966 -0.03304 33 1PX -0.12145 0.11872 0.16010 0.17491 -0.02579 34 1PY 0.07096 -0.04006 -0.19350 0.42933 -0.11921 35 1PZ 0.10532 -0.05695 -0.09975 -0.26508 0.13851 36 12 H 1S 0.04854 0.29752 -0.00159 -0.11609 0.09887 37 13 H 1S 0.09394 0.19816 -0.12688 0.12674 -0.08611 38 14 H 1S 0.00406 -0.01017 -0.11677 0.35514 -0.13448 39 15 S 1S -0.08464 -0.01282 -0.09971 -0.00948 0.04055 40 1PX 0.06085 -0.02727 -0.21438 -0.00946 0.10202 41 1PY 0.22019 -0.00723 0.14107 0.03360 -0.15822 42 1PZ 0.34505 0.01238 0.26319 0.04930 -0.03985 43 1D 0 0.02524 0.00339 0.01997 0.01327 -0.00744 44 1D+1 -0.00748 -0.00590 -0.02290 -0.00841 0.00145 45 1D-1 0.03562 -0.00641 0.02976 -0.00827 -0.01527 46 1D+2 -0.04104 0.00032 0.02531 0.00628 -0.00612 47 1D-2 -0.03928 -0.00127 -0.06338 -0.01600 0.05728 48 16 O 1S -0.16398 0.02506 0.01458 -0.00397 0.05783 49 1PX -0.19842 -0.01116 -0.20889 -0.02466 0.17611 50 1PY -0.20082 0.03686 0.17291 0.03478 -0.02613 51 1PZ 0.33196 -0.03067 0.28026 -0.05387 -0.05882 52 17 O 1S 0.08809 -0.02423 -0.14024 -0.00531 0.01095 53 1PX -0.13263 0.03732 0.13269 0.00400 0.10345 54 1PY 0.13616 0.01149 0.36542 0.06546 -0.26191 55 1PZ 0.40500 0.00911 0.15478 0.07363 -0.04523 56 18 H 1S 0.11042 -0.09497 -0.11397 -0.27061 0.09124 57 19 H 1S -0.00210 0.02406 -0.09911 -0.26710 -0.26898 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45779 -0.44370 -0.43620 -0.42763 1 1 C 1S 0.00770 -0.02964 0.00487 0.01691 -0.00622 2 1PX 0.10792 -0.27347 -0.08985 0.02525 -0.01676 3 1PY -0.15899 0.03988 0.02177 0.30214 -0.04355 4 1PZ 0.29483 0.12302 -0.25737 0.06163 0.02580 5 2 C 1S -0.04257 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0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823325 Mulliken charges: 1 1 C -0.055107 2 C -0.259793 3 C 0.204495 4 C -0.142662 5 C -0.069742 6 C -0.221171 7 H 0.178555 8 H 0.141267 9 H 0.160582 10 C -0.543448 11 C -0.089062 12 H 0.143315 13 H 0.154483 14 H 0.147761 15 S 1.198097 16 O -0.638733 17 O -0.633087 18 H 0.147574 19 H 0.176675 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086161 2 C -0.099211 3 C 0.204495 4 C -0.142662 5 C 0.073573 6 C -0.066688 10 C -0.188218 11 C 0.206273 15 S 1.198097 16 O -0.638733 17 O -0.633087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8182 Y= 0.5595 Z= -0.3811 Tot= 2.8983 N-N= 3.373131739562D+02 E-N=-6.031434040201D+02 KE=-3.430463661477D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168745 -0.903595 2 O -1.101669 -1.079785 3 O -1.080576 -0.893132 4 O -1.018437 -1.014053 5 O -0.992411 -1.003325 6 O -0.905663 -0.908843 7 O -0.848895 -0.859800 8 O -0.775884 -0.777235 9 O -0.747687 -0.660343 10 O -0.716785 -0.679480 11 O -0.636847 -0.621374 12 O -0.613522 -0.578991 13 O -0.593740 -0.609626 14 O -0.561425 -0.453635 15 O -0.544907 -0.420620 16 O -0.540182 -0.425861 17 O -0.531504 -0.525533 18 O -0.518622 -0.427137 19 O -0.513100 -0.530772 20 O -0.496813 -0.469558 21 O -0.481657 -0.445765 22 O -0.457795 -0.442617 23 O -0.443698 -0.332546 24 O -0.436204 -0.436592 25 O -0.427629 -0.277596 26 O -0.401399 -0.384054 27 O -0.380373 -0.366192 28 O -0.343888 -0.288658 29 O -0.312825 -0.335600 30 V -0.038797 -0.289069 31 V -0.013157 -0.177902 32 V 0.022803 -0.163404 33 V 0.030637 -0.239110 34 V 0.040736 -0.195753 35 V 0.088668 -0.205683 36 V 0.100900 -0.069085 37 V 0.138658 -0.214486 38 V 0.140130 -0.210248 39 V 0.156086 -0.225779 40 V 0.165507 -0.197085 41 V 0.179596 -0.216250 42 V 0.185512 -0.207814 43 V 0.189871 -0.214374 44 V 0.203161 -0.217382 45 V 0.205691 -0.239015 46 V 0.209849 -0.244616 47 V 0.210880 -0.255831 48 V 0.212374 -0.238430 49 V 0.219708 -0.221969 50 V 0.221243 -0.212573 51 V 0.222700 -0.224487 52 V 0.234476 -0.256057 53 V 0.279174 -0.063800 54 V 0.288582 -0.119635 55 V 0.294472 -0.095728 56 V 0.299819 -0.102747 57 V 0.331027 -0.035805 Total kinetic energy from orbitals=-3.430463661477D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C8H8O2S1|JH6415|07-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.5315698535 ,0.1091511305,-0.0036922749|C,-1.6772436822,-0.3316876799,0.5682530902 |C,-2.6699079824,0.5950262013,1.1073513095|C,-2.3893073206,2.022868072 4,0.9966259412|C,-1.1515284058,2.4325034596,0.342509928|C,-0.259795274 3,1.5263275111,-0.1238287449|H,-4.5003621362,0.6890709403,2.2567170379 |H,0.2163131613,-0.5838275441,-0.3895718611|H,-1.8907708097,-1.3955529 057,0.6634823478|C,-3.8787053086,0.1329962455,1.5626751676|C,-3.329792 8135,2.9545879793,1.3514071595|H,-0.9692854323,3.5041850014,0.25432573 08|H,0.6718859445,1.8282498122,-0.5969396212|H,-3.2355645424,3.9999889 363,1.0815134054|S,-5.2477682095,1.0178160415,-0.1295602039|O,-4.74166 87934,2.3790483509,-0.0590696697|O,-6.510874548,0.5106998306,0.3019394 334|H,-4.1496995343,2.7592323347,2.0329530499|H,-4.1220064689,-0.92189 72478,1.5665727746||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037277|R MSD=5.174e-009|RMSF=9.247e-006|Dipole=1.1052542,0.2375689,-0.1491284|P G=C01 [X(C8H8O2S1)]||@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 10:53:05 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5315698535,0.1091511305,-0.0036922749 C,0,-1.6772436822,-0.3316876799,0.5682530902 C,0,-2.6699079824,0.5950262013,1.1073513095 C,0,-2.3893073206,2.0228680724,0.9966259412 C,0,-1.1515284058,2.4325034596,0.342509928 C,0,-0.2597952743,1.5263275111,-0.1238287449 H,0,-4.5003621362,0.6890709403,2.2567170379 H,0,0.2163131613,-0.5838275441,-0.3895718611 H,0,-1.8907708097,-1.3955529057,0.6634823478 C,0,-3.8787053086,0.1329962455,1.5626751676 C,0,-3.3297928135,2.9545879793,1.3514071595 H,0,-0.9692854323,3.5041850014,0.2543257308 H,0,0.6718859445,1.8282498122,-0.5969396212 H,0,-3.2355645424,3.9999889363,1.0815134054 S,0,-5.2477682095,1.0178160415,-0.1295602039 O,0,-4.7416687934,2.3790483509,-0.0590696697 O,0,-6.510874548,0.5106998306,0.3019394334 H,0,-4.1496995343,2.7592323347,2.0329530499 H,0,-4.1220064689,-0.9218972478,1.5665727746 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3706 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.077 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.454 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8247 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5292 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6461 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6087 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3787 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0029 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.512 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.497 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6093 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1604 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.8999 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4941 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6873 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0002 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3094 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1828 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9397 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8775 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9919 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.8297 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6112 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1138 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 95.8711 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.0068 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 99.0486 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3404 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 82.118 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7384 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 121.9346 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1533 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.986 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8968 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.064 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2787 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6099 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7695 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3419 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5732 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5939 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4548 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5246 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8098 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1864 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1284 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2482 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8319 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.931 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.438 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.661 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6947 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9445 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.1035 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5357 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3892 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -61.8406 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 22.5976 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.8098 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 110.3584 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.2034 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1706 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9453 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.496 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3881 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 56.6384 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) -179.4773 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) -66.9599 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) 104.301 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 -0.531570 0.109151 -0.003692 2 6 0 -1.677244 -0.331688 0.568253 3 6 0 -2.669908 0.595026 1.107351 4 6 0 -2.389307 2.022868 0.996626 5 6 0 -1.151528 2.432503 0.342510 6 6 0 -0.259795 1.526328 -0.123829 7 1 0 -4.500362 0.689071 2.256717 8 1 0 0.216313 -0.583828 -0.389572 9 1 0 -1.890771 -1.395553 0.663482 10 6 0 -3.878705 0.132996 1.562675 11 6 0 -3.329793 2.954588 1.351407 12 1 0 -0.969285 3.504185 0.254326 13 1 0 0.671886 1.828250 -0.596940 14 1 0 -3.235565 3.999989 1.081513 15 16 0 -5.247768 1.017816 -0.129560 16 8 0 -4.741669 2.379048 -0.059070 17 8 0 -6.510875 0.510700 0.301939 18 1 0 -4.149700 2.759232 2.032953 19 1 0 -4.122006 -0.921897 1.566573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354263 0.000000 3 C 2.458248 1.461098 0.000000 4 C 2.848533 2.496892 1.459359 0.000000 5 C 2.429438 2.822780 2.503354 1.458686 0.000000 6 C 1.447993 2.437285 2.862127 2.456989 1.354184 7 H 4.604028 3.444250 2.163434 2.797034 4.233017 8 H 1.090161 2.136951 3.458431 3.937723 3.391930 9 H 2.134639 1.089253 2.183227 3.470609 3.911971 10 C 3.695591 2.459927 1.371854 2.471909 3.770150 11 C 4.214600 3.760832 2.462223 1.370578 2.456681 12 H 3.432845 3.913269 3.476057 2.182148 1.090638 13 H 2.180722 3.397266 3.948802 3.456621 2.138347 14 H 4.860852 4.631978 3.451725 2.152293 2.710414 15 S 4.804585 3.880303 2.890340 3.232526 4.359286 16 O 4.783350 4.139121 2.972451 2.602876 3.612926 17 O 6.000561 4.913708 3.925407 4.444835 5.693643 18 H 4.925618 4.220447 2.780343 2.171448 3.457366 19 H 4.052163 2.705893 2.149542 3.463918 4.644790 6 7 8 9 10 6 C 0.000000 7 H 4.934613 0.000000 8 H 2.179462 5.556090 0.000000 9 H 3.437634 3.700543 2.491510 0.000000 10 C 4.228732 1.085067 4.592851 2.664000 0.000000 11 C 3.693391 2.705991 5.303420 4.633330 2.882242 12 H 2.135017 4.939933 4.304892 5.002397 4.641273 13 H 1.087668 6.016081 2.463466 4.306829 5.314669 14 H 4.053030 3.734032 5.923759 5.576297 3.949529 15 S 5.013830 2.522104 5.699917 4.209833 2.349660 16 O 4.562731 2.876999 5.785279 4.785114 2.901640 17 O 6.347344 2.809828 6.850637 5.010975 2.942861 18 H 4.615530 2.111540 6.008889 4.923459 2.681737 19 H 4.875237 1.792950 4.770934 2.453229 1.082595 11 12 13 14 15 11 C 0.000000 12 H 2.660383 0.000000 13 H 4.591092 2.495367 0.000000 14 H 1.083783 2.462942 4.775126 0.000000 15 S 3.102093 4.963347 5.993125 3.795921 0.000000 16 O 2.077037 3.949054 5.468021 2.489323 1.453980 17 O 4.146475 6.298605 7.357715 4.848766 1.427864 18 H 1.083935 3.719342 5.570525 1.811176 2.985758 19 H 3.962453 5.590335 5.935107 5.024542 2.811884 16 17 18 19 16 O 0.000000 17 O 2.598296 0.000000 18 H 2.207153 3.691538 0.000000 19 H 3.731345 3.059138 3.710659 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719056 -1.139081 -0.451341 2 6 0 1.566091 -1.555225 0.124442 3 6 0 0.584862 -0.606712 0.646285 4 6 0 0.885188 0.815258 0.513867 5 6 0 2.130023 1.197658 -0.143342 6 6 0 3.010434 0.272198 -0.593024 7 1 0 -1.246917 -0.469674 1.789200 8 1 0 3.458345 -1.848165 -0.824305 9 1 0 1.337836 -2.614454 0.235820 10 6 0 -0.631227 -1.045021 1.105628 11 6 0 -0.043352 1.765162 0.851477 12 1 0 2.327086 2.265238 -0.247882 13 1 0 3.947292 0.553924 -1.068365 14 1 0 0.065787 2.804802 0.565431 15 16 0 -1.983985 -0.168427 -0.603912 16 8 0 -1.459530 1.186735 -0.553496 17 8 0 -3.254935 -0.651449 -0.167826 18 1 0 -0.867497 1.591743 1.533845 19 1 0 -0.888909 -2.096314 1.125467 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112463 0.6908279 0.5919314 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.138271023197 -2.152550647861 -0.852910115696 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.959483263623 -2.938948885135 0.235160556773 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.105229441746 -1.146519193185 1.221302588169 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.672763676629 1.540614823056 0.971068814006 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 4.025159579296 2.263245267344 -0.270876249889 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.688896025837 0.514379620433 -1.120653164978 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.356331215551 -0.887554623236 3.381098866636 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.535325714170 -3.492524988036 -1.557711046842 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.528144307546 -4.940601722108 0.445635948176 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 C10 Shell 10 SP 6 bf 28 - 31 -1.192845632768 -1.974803338959 2.089333573817 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 C11 Shell 11 SP 6 bf 32 - 35 -0.081923197524 3.335673232709 1.609057712829 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.397555043115 4.280679726106 -0.468428177908 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 7.459300546248 1.046765320968 -2.018916799048 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 0.124318593173 5.300308366748 1.068510309392 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 -3.749188291017 -0.318279978211 -1.141228916838 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 -2.758111240718 2.242604791407 -1.045955395219 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 -6.150936263323 -1.231059261928 -0.317144654893 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 H18 Shell 18 S 6 bf 56 - 56 -1.639330833462 3.007957449799 2.898547473500 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.679794546852 -3.961459385114 2.126824206210 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3131739562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA TS PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372774383050E-02 A.U. after 2 cycles NFock= 1 Conv=0.97D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.64D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.24D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.49D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=5.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08058 -1.01844 -0.99241 Alpha occ. eigenvalues -- -0.90566 -0.84890 -0.77588 -0.74769 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61352 -0.59374 -0.56142 -0.54491 Alpha occ. eigenvalues -- -0.54018 -0.53150 -0.51862 -0.51310 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45779 -0.44370 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40140 -0.38037 -0.34389 -0.31283 Alpha virt. eigenvalues -- -0.03880 -0.01316 0.02280 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10090 0.13866 0.14013 0.15609 Alpha virt. eigenvalues -- 0.16551 0.17960 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20569 0.20985 0.21088 0.21237 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23448 0.27917 0.28858 Alpha virt. eigenvalues -- 0.29447 0.29982 0.33103 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10167 -1.08058 -1.01844 -0.99241 1 1 C 1S 0.00814 0.29032 -0.16803 0.37551 -0.14888 2 1PX -0.00531 -0.08267 0.03738 -0.01597 0.09560 3 1PY 0.00229 0.06400 -0.03372 0.06205 0.10139 4 1PZ 0.00229 0.04143 -0.01943 0.00852 -0.04709 5 2 C 1S 0.02040 0.31345 -0.15246 0.15303 -0.36897 6 1PX -0.01009 0.00930 -0.02578 0.16204 0.04618 7 1PY 0.00876 0.11232 -0.04618 0.01506 -0.01340 8 1PZ 0.00327 -0.00475 0.01081 -0.07969 -0.02225 9 3 C 1S 0.06740 0.38689 -0.10622 -0.27090 -0.31986 10 1PX -0.02932 0.04235 -0.05036 0.15112 0.04389 11 1PY 0.00787 0.04438 0.00584 -0.07188 0.19085 12 1PZ -0.00164 -0.03434 0.01767 -0.06427 -0.00614 13 4 C 1S 0.04699 0.38663 -0.09397 -0.29622 0.27738 14 1PX -0.02074 0.01401 -0.05373 0.17130 0.05056 15 1PY -0.01160 -0.05881 0.02788 -0.02845 0.20615 16 1PZ 0.00198 -0.02346 0.01599 -0.07355 -0.03550 17 5 C 1S 0.01233 0.31327 -0.14650 0.12573 0.39197 18 1PX -0.00714 -0.03502 -0.00819 0.14050 -0.02505 19 1PY -0.00487 -0.10195 0.05340 -0.09066 0.00506 20 1PZ 0.00258 0.01687 0.00182 -0.06993 0.01298 21 6 C 1S 0.00691 0.28441 -0.16352 0.35597 0.19459 22 1PX -0.00475 -0.10050 0.04692 -0.03775 -0.05237 23 1PY -0.00079 -0.01985 0.01455 -0.06052 0.13275 24 1PZ 0.00206 0.05061 -0.02436 0.01930 0.02720 25 7 H 1S 0.05514 0.06383 -0.00563 -0.13606 -0.09488 26 8 H 1S 0.00148 0.08374 -0.05257 0.14490 -0.06084 27 9 H 1S 0.00776 0.09557 -0.04695 0.04020 -0.16974 28 10 C 1S 0.09235 0.17710 -0.02945 -0.29948 -0.30793 29 1PX -0.01507 0.09342 -0.01920 -0.07317 -0.10424 30 1PY 0.02789 0.04501 0.00925 -0.06398 0.01426 31 1PZ -0.02717 -0.03524 0.00461 0.01834 0.03989 32 11 C 1S 0.03902 0.20253 0.00417 -0.35201 0.29776 33 1PX -0.00705 0.05691 -0.03674 -0.04908 0.08984 34 1PY -0.02376 -0.08026 0.00045 0.08842 -0.01645 35 1PZ -0.00397 -0.02790 -0.00591 0.00474 -0.03659 36 12 H 1S 0.00348 0.09742 -0.04405 0.02714 0.18070 37 13 H 1S 0.00115 0.08084 -0.05040 0.13529 0.07830 38 14 H 1S 0.00918 0.06776 0.00090 -0.12347 0.14047 39 15 S 1S 0.62411 -0.03470 0.04131 0.03669 -0.00786 40 1PX -0.15334 0.15566 0.28699 -0.00745 -0.03906 41 1PY 0.12456 0.09559 0.32014 0.08974 0.01910 42 1PZ 0.11737 -0.01001 -0.05753 -0.04698 -0.01495 43 1D 0 -0.05506 0.00332 -0.01128 -0.01130 -0.00326 44 1D+1 -0.02964 0.01633 0.02715 -0.00319 -0.00484 45 1D-1 -0.01111 0.00666 0.01366 0.00007 0.00207 46 1D+2 0.00545 -0.02482 -0.07260 -0.01774 0.00299 47 1D-2 0.07481 -0.00616 0.00816 0.01073 0.00620 48 16 O 1S 0.40291 0.17266 0.59208 0.15128 0.03331 49 1PX -0.10518 0.01913 -0.04833 -0.06495 0.01669 50 1PY -0.21444 -0.04589 -0.17578 -0.05215 0.01448 51 1PZ 0.01624 0.01602 -0.00730 -0.04669 0.01553 52 17 O 1S 0.47668 -0.24418 -0.49680 -0.03444 0.04951 53 1PX 0.23624 -0.07415 -0.13648 -0.01029 0.00386 54 1PY 0.11716 -0.02570 -0.02515 0.01212 0.00985 55 1PZ -0.06829 0.03243 0.05101 -0.00946 -0.00912 56 18 H 1S 0.03050 0.07834 0.01716 -0.15479 0.09020 57 19 H 1S 0.03367 0.05443 -0.01884 -0.10066 -0.13832 6 7 8 9 10 O O O O O Eigenvalues -- -0.90566 -0.84890 -0.77588 -0.74769 -0.71678 1 1 C 1S 0.30822 0.26567 0.10567 0.14525 -0.19188 2 1PX -0.08548 0.18382 0.14754 0.00132 -0.05216 3 1PY -0.16065 0.08754 0.17027 -0.11663 0.12768 4 1PZ 0.04251 -0.09419 -0.07206 -0.00366 0.02525 5 2 C 1S 0.26828 -0.20914 -0.29716 -0.04842 0.12736 6 1PX 0.17810 0.11891 0.02565 0.16409 -0.19351 7 1PY -0.03346 -0.05221 0.20077 -0.04625 0.03836 8 1PZ -0.08750 -0.06511 -0.00817 -0.09054 0.09397 9 3 C 1S -0.15316 -0.16647 0.20016 -0.16262 0.13026 10 1PX 0.14885 -0.23834 0.02305 -0.05174 0.10693 11 1PY 0.04244 -0.03104 0.31812 0.09706 -0.10798 12 1PZ -0.06093 0.10575 0.00152 0.00071 -0.07645 13 4 C 1S 0.10512 -0.20162 0.22720 0.13961 -0.15595 14 1PX -0.14447 -0.18321 -0.10327 0.08927 -0.12492 15 1PY 0.13545 0.11236 -0.28259 0.08315 -0.06014 16 1PZ 0.06299 0.08346 0.06114 -0.03749 0.06839 17 5 C 1S -0.29638 -0.17194 -0.28253 0.08115 -0.10918 18 1PX -0.14318 0.15742 -0.06831 -0.15514 0.19444 19 1PY 0.04997 -0.02308 -0.18795 0.05891 -0.06532 20 1PZ 0.07047 -0.08490 0.03769 0.08270 -0.10102 21 6 C 1S -0.25328 0.30976 0.09783 -0.16764 0.18885 22 1PX 0.03516 0.12684 0.06217 -0.05778 0.07495 23 1PY -0.20857 -0.13687 -0.22856 -0.06887 0.10507 24 1PZ -0.01930 -0.06666 -0.03098 0.02950 -0.03904 25 7 H 1S -0.12878 0.21037 -0.07590 0.10787 -0.17723 26 8 H 1S 0.15556 0.17751 0.05650 0.11258 -0.16640 27 9 H 1S 0.11187 -0.08053 -0.25495 -0.02124 0.06556 28 10 C 1S -0.32726 0.32725 -0.16772 0.10095 -0.24101 29 1PX -0.03953 -0.09159 0.07819 -0.16421 0.11454 30 1PY 0.00040 0.01055 0.15469 0.00896 0.03075 31 1PZ 0.01144 0.05290 -0.03180 0.01548 -0.11697 32 11 C 1S 0.37831 0.26291 -0.15401 -0.11609 0.20970 33 1PX 0.01652 -0.09882 0.03107 0.14306 -0.11443 34 1PY 0.00061 0.04042 -0.18320 -0.06397 0.09305 35 1PZ -0.00077 0.05381 0.00323 -0.01961 0.09796 36 12 H 1S -0.12271 -0.06707 -0.24893 0.04967 -0.06185 37 13 H 1S -0.12184 0.19843 0.04961 -0.12414 0.15286 38 14 H 1S 0.17372 0.12864 -0.17571 -0.08321 0.13072 39 15 S 1S -0.03713 0.01413 0.00820 0.41418 0.31667 40 1PX -0.04393 0.04522 -0.00491 0.07478 0.00698 41 1PY 0.01860 -0.04692 0.01634 -0.03748 -0.00529 42 1PZ -0.01782 0.06673 -0.02188 0.00009 -0.04341 43 1D 0 -0.00341 0.01118 -0.00360 0.00860 -0.00013 44 1D+1 -0.00510 0.00716 -0.00102 0.00660 0.00163 45 1D-1 0.00400 0.00231 0.00041 -0.00335 0.00608 46 1D+2 0.00530 0.00478 0.00182 -0.00834 0.00242 47 1D-2 0.00600 -0.00886 0.00419 -0.00765 -0.00220 48 16 O 1S 0.05044 -0.04611 -0.03694 -0.41166 -0.30313 49 1PX 0.03131 0.04680 -0.00929 -0.08630 -0.05587 50 1PY 0.03602 0.02008 -0.03605 -0.24672 -0.16189 51 1PZ 0.03231 0.06669 -0.02046 -0.03974 0.01666 52 17 O 1S 0.06759 -0.04534 0.00955 -0.41234 -0.29613 53 1PX -0.00663 0.01563 -0.00510 0.19178 0.15632 54 1PY 0.00845 -0.01254 0.00733 0.05171 0.06852 55 1PZ -0.00954 0.02527 -0.01155 -0.04642 -0.07741 56 18 H 1S 0.16108 0.18873 -0.07490 -0.11639 0.17118 57 19 H 1S -0.14467 0.15789 -0.17705 0.06746 -0.15047 11 12 13 14 15 O O O O O Eigenvalues -- -0.63685 -0.61352 -0.59374 -0.56142 -0.54491 1 1 C 1S 0.03265 -0.03112 0.18268 0.00421 -0.02843 2 1PX 0.27515 -0.12687 0.11008 0.00961 0.16850 3 1PY -0.18967 -0.27662 -0.12776 0.00347 -0.10029 4 1PZ -0.14158 0.06503 -0.05653 -0.09725 -0.02866 5 2 C 1S 0.00757 0.07970 -0.17719 -0.00421 0.00147 6 1PX -0.12522 0.20481 0.06582 -0.09697 -0.06499 7 1PY -0.25015 -0.18291 0.20864 0.02359 -0.07573 8 1PZ 0.05739 -0.09879 -0.03369 -0.08245 0.11007 9 3 C 1S 0.10298 -0.02737 0.21077 0.00367 0.03501 10 1PX -0.15018 -0.07593 -0.14923 -0.06061 0.17187 11 1PY -0.07308 0.27010 -0.03604 -0.01854 0.08712 12 1PZ 0.06404 0.05656 0.06068 -0.23544 0.05492 13 4 C 1S 0.09593 -0.01552 -0.21240 -0.01710 0.06752 14 1PX -0.11861 -0.18824 0.11583 -0.07685 0.13990 15 1PY 0.14138 -0.20256 -0.13187 -0.00394 -0.14833 16 1PZ 0.05581 0.10829 -0.04909 -0.23939 0.02340 17 5 C 1S 0.00201 0.07564 0.17456 0.00554 0.01392 18 1PX -0.00484 0.25127 0.03354 -0.08455 -0.05692 19 1PY 0.27967 0.06219 0.22383 0.04669 0.00789 20 1PZ 0.00073 -0.12405 -0.01627 -0.08621 0.08588 21 6 C 1S 0.04187 -0.02305 -0.19246 -0.01153 -0.01712 22 1PX 0.32493 -0.00236 -0.13970 0.00306 0.13999 23 1PY 0.04247 0.31657 -0.03667 -0.02907 0.02819 24 1PZ 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0.01957 0.00893 44 1D+1 -0.00109 0.00386 0.00298 -0.01031 -0.02039 45 1D-1 -0.00619 0.01342 0.00594 0.00220 -0.00252 46 1D+2 -0.00131 0.00339 0.00631 0.03320 0.04826 47 1D-2 0.00734 0.00049 -0.00743 0.03788 -0.02835 48 16 O 1S -0.01699 -0.02838 -0.01975 0.12529 0.22164 49 1PX -0.02626 0.04997 -0.03848 0.42066 -0.07956 50 1PY -0.04983 -0.03397 0.02365 0.09011 0.47077 51 1PZ -0.11515 0.14723 0.01715 0.27912 0.06370 52 17 O 1S 0.03605 0.03210 -0.02096 -0.06404 -0.31566 53 1PX -0.04664 -0.01053 0.00265 0.27907 0.38464 54 1PY 0.00605 -0.00718 0.03694 -0.20113 0.17811 55 1PZ -0.05930 0.09083 -0.04086 0.17331 -0.19123 56 18 H 1S -0.18783 0.15699 0.12317 -0.08747 0.08463 57 19 H 1S -0.07757 -0.20233 -0.17717 -0.01967 0.04161 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53150 -0.51862 -0.51310 -0.49681 1 1 C 1S -0.02337 0.02693 0.03769 -0.05878 0.00802 2 1PX 0.20354 -0.22849 -0.12268 -0.10167 0.11263 3 1PY 0.01499 0.07463 0.17670 -0.02849 0.30336 4 1PZ -0.07587 0.13366 0.05228 0.03705 0.10521 5 2 C 1S 0.02199 0.06663 0.00111 0.05271 0.06194 6 1PX -0.19095 0.11482 0.05743 0.08170 -0.08307 7 1PY -0.00789 0.43541 -0.00553 -0.11327 -0.10036 8 1PZ 0.12541 -0.02569 -0.03875 -0.04610 0.21013 9 3 C 1S 0.02193 0.05036 -0.03272 0.02934 -0.03617 10 1PX 0.19975 0.19965 -0.21616 -0.09609 0.00943 11 1PY -0.03142 -0.01123 -0.16555 0.11210 -0.15920 12 1PZ -0.06464 -0.05149 0.09510 0.05444 0.16829 13 4 C 1S 0.02529 -0.03887 -0.03183 -0.00672 -0.05854 14 1PX 0.20711 -0.13882 -0.14202 0.08170 0.13446 15 1PY -0.06173 0.03745 0.26094 -0.05160 0.17120 16 1PZ -0.04441 0.09126 0.04471 -0.11518 0.11281 17 5 C 1S 0.02212 -0.06569 -0.00337 -0.07175 0.04169 18 1PX -0.16006 0.05958 0.04473 -0.07644 -0.06091 19 1PY 0.09039 0.44772 -0.00638 -0.10642 0.13156 20 1PZ 0.11904 -0.02116 -0.03995 -0.00667 0.19128 21 6 C 1S -0.02300 -0.03171 0.03744 0.05233 0.02151 22 1PX 0.17149 0.28868 -0.16335 0.09449 0.01687 23 1PY -0.10707 -0.03472 -0.10606 0.05676 -0.30625 24 1PZ -0.05839 -0.13640 0.06930 -0.07934 0.14967 25 7 H 1S 0.08127 0.12175 -0.09459 0.22133 0.17230 26 8 H 1S 0.10281 -0.16867 -0.14374 -0.08184 -0.11743 27 9 H 1S 0.05608 -0.28764 -0.01057 0.08335 0.13058 28 10 C 1S -0.04935 0.01749 0.00555 0.03641 -0.03573 29 1PX -0.14357 -0.15065 0.23131 -0.02175 0.04194 30 1PY 0.00234 0.00548 0.08201 0.42865 0.35504 31 1PZ 0.06629 0.12171 -0.08443 0.12037 0.14608 32 11 C 1S -0.02908 -0.02077 -0.01269 -0.02966 -0.03304 33 1PX -0.12145 0.11872 0.16010 0.17491 -0.02579 34 1PY 0.07096 -0.04006 -0.19350 0.42933 -0.11921 35 1PZ 0.10532 -0.05695 -0.09975 -0.26508 0.13851 36 12 H 1S 0.04854 0.29752 -0.00159 -0.11609 0.09887 37 13 H 1S 0.09394 0.19816 -0.12688 0.12674 -0.08611 38 14 H 1S 0.00406 -0.01017 -0.11677 0.35514 -0.13448 39 15 S 1S -0.08464 -0.01282 -0.09971 -0.00948 0.04055 40 1PX 0.06085 -0.02727 -0.21438 -0.00946 0.10202 41 1PY 0.22019 -0.00723 0.14107 0.03360 -0.15822 42 1PZ 0.34505 0.01238 0.26319 0.04930 -0.03985 43 1D 0 0.02524 0.00339 0.01997 0.01327 -0.00744 44 1D+1 -0.00748 -0.00590 -0.02290 -0.00841 0.00145 45 1D-1 0.03562 -0.00641 0.02976 -0.00827 -0.01527 46 1D+2 -0.04104 0.00032 0.02531 0.00628 -0.00612 47 1D-2 -0.03928 -0.00127 -0.06338 -0.01600 0.05728 48 16 O 1S -0.16398 0.02506 0.01458 -0.00397 0.05783 49 1PX -0.19842 -0.01116 -0.20889 -0.02466 0.17611 50 1PY -0.20082 0.03686 0.17291 0.03478 -0.02613 51 1PZ 0.33196 -0.03067 0.28026 -0.05387 -0.05882 52 17 O 1S 0.08809 -0.02423 -0.14024 -0.00531 0.01095 53 1PX -0.13263 0.03732 0.13269 0.00400 0.10345 54 1PY 0.13616 0.01149 0.36542 0.06546 -0.26191 55 1PZ 0.40500 0.00911 0.15478 0.07363 -0.04523 56 18 H 1S 0.11042 -0.09497 -0.11397 -0.27061 0.09124 57 19 H 1S -0.00210 0.02406 -0.09911 -0.26710 -0.26898 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45779 -0.44370 -0.43620 -0.42763 1 1 C 1S 0.00770 -0.02964 0.00487 0.01691 -0.00622 2 1PX 0.10792 -0.27347 -0.08985 0.02525 -0.01676 3 1PY -0.15899 0.03988 0.02177 0.30214 -0.04355 4 1PZ 0.29483 0.12302 -0.25737 0.06163 0.02580 5 2 C 1S -0.04257 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0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823325 Mulliken charges: 1 1 C -0.055107 2 C -0.259793 3 C 0.204495 4 C -0.142662 5 C -0.069742 6 C -0.221171 7 H 0.178555 8 H 0.141267 9 H 0.160582 10 C -0.543448 11 C -0.089062 12 H 0.143315 13 H 0.154483 14 H 0.147761 15 S 1.198097 16 O -0.638733 17 O -0.633087 18 H 0.147574 19 H 0.176675 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086161 2 C -0.099211 3 C 0.204495 4 C -0.142662 5 C 0.073573 6 C -0.066688 10 C -0.188218 11 C 0.206273 15 S 1.198097 16 O -0.638733 17 O -0.633087 APT charges: 1 1 C 0.118586 2 C -0.407771 3 C 0.488889 4 C -0.430394 5 C 0.039323 6 C -0.439086 7 H 0.186773 8 H 0.172888 9 H 0.183930 10 C -0.885412 11 C 0.039676 12 H 0.161242 13 H 0.201005 14 H 0.185727 15 S 1.399775 16 O -0.536460 17 O -0.835791 18 H 0.129387 19 H 0.227689 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291474 2 C -0.223840 3 C 0.488889 4 C -0.430394 5 C 0.200565 6 C -0.238080 10 C -0.470950 11 C 0.354791 15 S 1.399775 16 O -0.536460 17 O -0.835791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8182 Y= 0.5595 Z= -0.3811 Tot= 2.8983 N-N= 3.373131739562D+02 E-N=-6.031434040259D+02 KE=-3.430463661473D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168745 -0.903595 2 O -1.101669 -1.079785 3 O -1.080576 -0.893132 4 O -1.018437 -1.014053 5 O -0.992411 -1.003325 6 O -0.905663 -0.908843 7 O -0.848895 -0.859800 8 O -0.775884 -0.777235 9 O -0.747687 -0.660343 10 O -0.716785 -0.679480 11 O -0.636847 -0.621374 12 O -0.613522 -0.578991 13 O -0.593740 -0.609626 14 O -0.561425 -0.453635 15 O -0.544907 -0.420620 16 O -0.540182 -0.425861 17 O -0.531504 -0.525533 18 O -0.518622 -0.427137 19 O -0.513100 -0.530772 20 O -0.496813 -0.469558 21 O -0.481657 -0.445765 22 O -0.457795 -0.442617 23 O -0.443698 -0.332546 24 O -0.436204 -0.436592 25 O -0.427629 -0.277596 26 O -0.401399 -0.384054 27 O -0.380373 -0.366192 28 O -0.343888 -0.288658 29 O -0.312825 -0.335600 30 V -0.038797 -0.289069 31 V -0.013157 -0.177902 32 V 0.022803 -0.163404 33 V 0.030637 -0.239110 34 V 0.040736 -0.195753 35 V 0.088668 -0.205683 36 V 0.100900 -0.069086 37 V 0.138658 -0.214486 38 V 0.140130 -0.210248 39 V 0.156086 -0.225779 40 V 0.165507 -0.197085 41 V 0.179596 -0.216250 42 V 0.185512 -0.207814 43 V 0.189871 -0.214374 44 V 0.203161 -0.217382 45 V 0.205691 -0.239015 46 V 0.209849 -0.244616 47 V 0.210880 -0.255831 48 V 0.212374 -0.238430 49 V 0.219708 -0.221969 50 V 0.221243 -0.212573 51 V 0.222700 -0.224487 52 V 0.234476 -0.256057 53 V 0.279174 -0.063800 54 V 0.288582 -0.119635 55 V 0.294472 -0.095728 56 V 0.299819 -0.102747 57 V 0.331027 -0.035805 Total kinetic energy from orbitals=-3.430463661473D+01 Exact polarizability: 159.966 11.111 117.256 -17.458 0.056 47.194 Approx polarizability: 127.261 14.944 106.607 -18.811 -1.831 37.930 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.9377 -0.3197 -0.2138 -0.0226 0.8828 1.6791 Low frequencies --- 2.7395 66.1568 96.0196 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2895555 37.3568759 41.2786534 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.9377 66.1568 96.0195 Red. masses -- 7.2601 7.5121 5.8384 Frc consts -- 0.5298 0.0194 0.0317 IR Inten -- 33.3307 3.0342 0.9212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.10 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.22 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 16 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.16 17 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7786 158.3050 218.1908 Red. masses -- 5.0080 13.1287 5.5432 Frc consts -- 0.0343 0.1938 0.1555 IR Inten -- 3.9427 6.9490 38.8256 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 8 1 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.02 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 14 1 -0.11 -0.09 0.17 0.04 0.01 -0.13 0.22 0.13 0.33 15 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 16 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 17 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 18 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 19 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.18 0.13 -0.37 7 8 9 A A A Frequencies -- 239.3136 291.8176 303.9460 Red. masses -- 3.7036 10.5403 10.9135 Frc consts -- 0.1250 0.5288 0.5940 IR Inten -- 8.3448 42.1327 109.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 2 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 3 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 4 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 5 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 6 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 7 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 8 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 9 1 0.22 0.00 0.38 0.04 0.00 0.05 0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 11 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 12 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 13 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 14 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 15 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 16 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 17 8 -0.02 -0.06 0.02 0.00 -0.31 -0.11 -0.01 0.23 -0.09 18 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 19 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.1018 419.6687 436.5732 Red. masses -- 2.7371 2.6541 2.5804 Frc consts -- 0.1954 0.2754 0.2898 IR Inten -- 15.5612 4.4538 8.3073 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.14 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.13 7 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.28 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 16 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 17 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 19 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2667 489.4067 558.2158 Red. masses -- 2.8237 4.8022 6.7799 Frc consts -- 0.3343 0.6777 1.2447 IR Inten -- 7.6307 0.5065 1.3805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 17 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 19 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.6779 712.7085 747.3628 Red. masses -- 1.4381 1.7024 1.1260 Frc consts -- 0.4243 0.5095 0.3706 IR Inten -- 21.2865 0.8303 7.4953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.05 0.01 -0.10 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 0.06 0.01 0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 5 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 8 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.13 0.05 0.00 0.09 9 1 0.05 0.01 0.13 -0.22 -0.01 -0.49 0.04 -0.01 0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.08 0.05 0.00 0.10 13 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 0.31 0.08 0.42 0.23 0.11 0.45 0.15 0.05 0.24 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.40 -0.07 -0.52 -0.21 -0.09 -0.28 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.7785 822.3810 855.4534 Red. masses -- 1.2854 5.2339 2.8851 Frc consts -- 0.5015 2.0855 1.2439 IR Inten -- 51.6961 5.3685 28.7537 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 7 1 0.15 -0.08 0.23 0.34 0.16 0.01 -0.10 0.18 -0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.15 -0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 14 1 -0.10 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.04 -0.02 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.2868 897.8352 945.4873 Red. masses -- 4.4701 1.5986 1.5382 Frc consts -- 2.1016 0.7592 0.8101 IR Inten -- 84.2180 16.0903 6.2962 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 -0.02 -0.05 0.01 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 8 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 -0.02 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 -0.10 -0.08 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 0.25 0.07 0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 0.21 -0.10 0.25 -0.16 0.01 -0.33 -0.01 0.03 0.11 14 1 0.05 0.17 0.30 -0.03 0.06 0.10 -0.24 0.12 0.20 15 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 17 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 18 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 19 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6561 962.5798 985.6897 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0099 1.4660 3.7717 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.17 0.23 -0.03 0.55 0.13 -0.01 0.27 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 17 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 19 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.4712 1058.0926 1106.3764 Red. masses -- 1.3831 1.2671 1.7928 Frc consts -- 0.8822 0.8358 1.2930 IR Inten -- 122.5886 19.8454 4.0093 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 18 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 19 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9250 1178.5040 1194.4487 Red. masses -- 1.3700 11.5326 1.0587 Frc consts -- 1.0992 9.4372 0.8899 IR Inten -- 12.0049 266.8140 1.8202 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.07 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.03 0.15 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.00 0.01 15 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 19 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 34 35 36 A A A Frequencies -- 1271.4465 1301.9604 1322.5771 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1462 1.2397 IR Inten -- 1.0055 27.0945 23.0532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 7 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 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 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6973 1382.1808 1448.1535 Red. masses -- 1.9052 1.9549 6.5225 Frc consts -- 2.0753 2.2004 8.0592 IR Inten -- 7.2039 14.5466 16.7079 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 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 18 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 19 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.6189 1651.0027 1658.7529 Red. masses -- 8.3341 9.6257 9.8554 Frc consts -- 12.1439 15.4589 15.9768 IR Inten -- 140.2752 98.4627 18.2041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.04 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.04 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.14 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 43 44 45 A A A Frequencies -- 1734.2421 2707.7063 2709.9214 Red. masses -- 9.6142 1.0962 1.0939 Frc consts -- 17.0366 4.7354 4.7331 IR Inten -- 48.7173 34.8893 63.4995 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 -0.06 0.06 0.07 -0.49 0.40 0.53 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 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 18 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.06 19 1 0.00 -0.02 0.00 0.02 0.07 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.9022 2746.8409 2756.4999 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7558 4.7993 IR Inten -- 62.5331 50.1895 71.6795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.07 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 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 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2002 2765.5662 2775.9884 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7461 4.8427 4.7895 IR Inten -- 225.1272 209.6231 111.9499 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 7 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 14 1 0.07 0.70 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 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 18 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.324802612.432393048.90248 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00497 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.03315 0.02841 Rotational constants (GHZ): 2.01125 0.69083 0.59193 1 imaginary frequencies ignored. Zero-point vibrational energy 346299.4 (Joules/Mol) 82.76754 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.18 138.15 155.07 227.77 313.93 (Kelvin) 344.32 419.86 437.31 500.84 603.81 628.13 644.96 704.15 803.15 1018.19 1025.43 1075.29 1170.84 1183.22 1230.81 1285.24 1291.78 1360.34 1374.97 1384.94 1418.19 1497.00 1522.36 1591.83 1678.94 1695.60 1718.54 1829.33 1873.23 1902.89 1956.30 1988.65 2083.57 2262.64 2375.42 2386.57 2495.18 3895.78 3898.97 3947.86 3952.09 3965.98 3972.75 3979.03 3994.02 Zero-point correction= 0.131898 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.478 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.865 Vibration 1 0.598 1.970 4.265 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.974 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.427 0.893 Vibration 11 0.797 1.390 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856922D-44 -44.067059 -101.468153 Total V=0 0.399847D+17 16.601894 38.227273 Vib (Bot) 0.104595D-57 -57.980489 -133.505009 Vib (Bot) 1 0.311907D+01 0.494025 1.137534 Vib (Bot) 2 0.213897D+01 0.330204 0.760323 Vib (Bot) 3 0.190119D+01 0.279025 0.642479 Vib (Bot) 4 0.127773D+01 0.106438 0.245082 Vib (Bot) 5 0.907248D+00 -0.042274 -0.097339 Vib (Bot) 6 0.819603D+00 -0.086396 -0.198935 Vib (Bot) 7 0.654667D+00 -0.183979 -0.423628 Vib (Bot) 8 0.624296D+00 -0.204609 -0.471131 Vib (Bot) 9 0.530668D+00 -0.275177 -0.633619 Vib (Bot) 10 0.418506D+00 -0.378298 -0.871064 Vib (Bot) 11 0.397051D+00 -0.401154 -0.923692 Vib (Bot) 12 0.383094D+00 -0.416695 -0.959475 Vib (Bot) 13 0.338965D+00 -0.469845 -1.081858 Vib (Bot) 14 0.278911D+00 -0.554535 -1.276863 Vib (V=0) 0.488050D+03 2.688464 6.190417 Vib (V=0) 1 0.365889D+01 0.563349 1.297160 Vib (V=0) 2 0.269663D+01 0.430821 0.992003 Vib (V=0) 3 0.246584D+01 0.391965 0.902532 Vib (V=0) 4 0.187207D+01 0.272323 0.627046 Vib (V=0) 5 0.153591D+01 0.186364 0.429120 Vib (V=0) 6 0.146008D+01 0.164376 0.378490 Vib (V=0) 7 0.132377D+01 0.121811 0.280480 Vib (V=0) 8 0.129984D+01 0.113890 0.262242 Vib (V=0) 9 0.122911D+01 0.089592 0.206294 Vib (V=0) 10 0.115203D+01 0.061465 0.141528 Vib (V=0) 11 0.113847D+01 0.056323 0.129689 Vib (V=0) 12 0.112989D+01 0.053036 0.122120 Vib (V=0) 13 0.110407D+01 0.042996 0.099001 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957008D+06 5.980916 13.771567 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002776 -0.000003652 0.000001580 2 6 0.000004232 -0.000002185 -0.000004874 3 6 -0.000025040 -0.000004248 -0.000005900 4 6 -0.000010042 0.000022961 0.000016649 5 6 0.000003980 -0.000001910 -0.000004786 6 6 -0.000001981 0.000004787 0.000000638 7 1 -0.000006934 -0.000002192 -0.000014466 8 1 0.000000020 -0.000000049 0.000000048 9 1 -0.000000130 -0.000000072 0.000000144 10 6 0.000008707 0.000010039 -0.000003011 11 6 -0.000001308 -0.000001467 -0.000002053 12 1 0.000000190 0.000000013 0.000000081 13 1 0.000000191 0.000000099 0.000000236 14 1 0.000006193 -0.000004058 -0.000005878 15 16 0.000018957 -0.000001277 0.000030428 16 8 0.000002355 -0.000027381 0.000005745 17 8 0.000007434 0.000000045 -0.000000461 18 1 0.000006607 -0.000000686 -0.000000344 19 1 -0.000010654 0.000011233 -0.000013776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030428 RMS 0.000009248 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111970 RMS 0.000027015 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 --- -0.04934 0.00559 0.00718 0.00865 0.01095 Eigenvalues --- 0.01711 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02619 0.02789 0.03048 0.03307 0.04257 Eigenvalues --- 0.04719 0.06361 0.07156 0.08027 0.08476 Eigenvalues --- 0.10302 0.10760 0.10943 0.11129 0.11242 Eigenvalues --- 0.11373 0.14277 0.14804 0.14990 0.16465 Eigenvalues --- 0.20319 0.24754 0.26093 0.26240 0.26409 Eigenvalues --- 0.26897 0.27405 0.27553 0.27990 0.28044 Eigenvalues --- 0.31102 0.40353 0.41657 0.43508 0.45660 Eigenvalues --- 0.49728 0.64042 0.64495 0.67270 0.71101 Eigenvalues --- 0.96735 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R18 1 -0.74574 -0.32290 -0.27503 0.21009 0.16817 D30 A28 R7 R6 R9 1 0.16615 -0.15408 0.12912 -0.11382 0.11302 Angle between quadratic step and forces= 77.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033099 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55919 0.00000 0.00000 -0.00002 -0.00002 2.55917 R2 2.73631 0.00001 0.00000 0.00002 0.00002 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 0.00000 0.00000 0.00002 0.00002 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75779 -0.00001 0.00000 0.00006 0.00006 2.75785 R7 2.59243 -0.00001 0.00000 -0.00003 -0.00003 2.59240 R8 2.75652 0.00000 0.00000 0.00005 0.00005 2.75657 R9 2.59002 -0.00004 0.00000 -0.00009 -0.00009 2.58993 R10 2.55904 0.00000 0.00000 -0.00002 -0.00002 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05539 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05048 -0.00001 0.00000 0.00001 0.00001 2.05049 R14 2.04581 -0.00001 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04805 R16 3.92503 -0.00004 0.00000 0.00099 0.00099 3.92602 R17 2.04834 -0.00001 0.00000 -0.00004 -0.00004 2.04830 R18 2.74762 -0.00001 0.00000 -0.00010 -0.00010 2.74753 R19 2.69827 -0.00001 0.00000 0.00001 0.00001 2.69828 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12247 -0.00001 0.00000 0.00001 0.00001 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10307 0.00002 0.00000 -0.00004 -0.00004 2.10303 A9 2.12248 -0.00003 0.00000 0.00004 0.00004 2.12252 A10 2.06229 0.00001 0.00000 -0.00004 -0.00004 2.06225 A11 2.11010 -0.00006 0.00000 0.00006 0.00006 2.11016 A12 2.10302 0.00005 0.00000 -0.00003 -0.00003 2.10299 A13 2.12384 -0.00001 0.00000 0.00002 0.00002 2.12387 A14 2.04204 0.00000 0.00000 -0.00002 -0.00002 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00001 0.00001 2.09759 A17 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14661 0.00001 0.00000 0.00003 0.00003 2.14664 A20 2.12633 0.00001 0.00000 0.00005 0.00005 2.12638 A21 1.94798 -0.00001 0.00000 -0.00001 -0.00001 1.94797 A22 2.13129 0.00001 0.00000 -0.00007 -0.00007 2.13122 A23 1.67327 -0.00011 0.00000 -0.00022 -0.00022 1.67305 A24 2.16433 -0.00001 0.00000 0.00005 0.00005 2.16438 A25 1.72872 0.00009 0.00000 0.00030 0.00030 1.72903 A26 1.97816 0.00000 0.00000 0.00006 0.00006 1.97823 A27 1.43323 0.00000 0.00000 -0.00034 -0.00034 1.43289 A28 2.24691 0.00001 0.00000 0.00006 0.00006 2.24697 A29 2.12816 -0.00011 0.00000 0.00007 0.00007 2.12823 D1 -0.02013 -0.00001 0.00000 0.00000 0.00000 -0.02013 D2 -3.14135 -0.00001 0.00000 0.00001 0.00001 -3.14134 D3 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00112 0.00000 0.00000 0.00001 0.00001 0.00113 D5 0.00486 0.00000 0.00000 -0.00002 -0.00002 0.00484 D6 -3.13478 0.00001 0.00000 -0.00002 -0.00002 -3.13481 D7 -3.13757 0.00000 0.00000 -0.00002 -0.00002 -3.13759 D8 0.00597 0.00000 0.00000 -0.00002 -0.00002 0.00595 D9 0.01000 0.00000 0.00000 0.00004 0.00004 0.01004 D10 3.02978 -0.00002 0.00000 0.00004 0.00004 3.02983 D11 3.13208 0.00000 0.00000 0.00003 0.00003 3.13211 D12 -0.13133 -0.00002 0.00000 0.00003 0.00003 -0.13130 D13 0.01413 0.00001 0.00000 -0.00006 -0.00006 0.01407 D14 3.02267 0.00000 0.00000 -0.00018 -0.00018 3.02249 D15 -3.00421 0.00003 0.00000 -0.00006 -0.00006 -3.00427 D16 0.00433 0.00002 0.00000 -0.00018 -0.00018 0.00415 D17 2.77214 0.00002 0.00000 0.00011 0.00011 2.77225 D18 0.03370 -0.00001 0.00000 -0.00011 -0.00011 0.03359 D19 -0.49634 0.00000 0.00000 0.00011 0.00011 -0.49622 D20 3.04841 -0.00003 0.00000 -0.00011 -0.00011 3.04830 D21 -0.02958 -0.00002 0.00000 0.00005 0.00005 -0.02953 D22 3.12317 -0.00001 0.00000 0.00005 0.00005 3.12322 D23 -3.03868 0.00001 0.00000 0.00016 0.00016 -3.03852 D24 0.11407 0.00001 0.00000 0.00016 0.00016 0.11423 D25 -2.90404 0.00005 0.00000 0.00024 0.00024 -2.90380 D26 -1.07932 0.00008 0.00000 0.00044 0.00044 -1.07889 D27 0.39440 0.00001 0.00000 -0.00012 -0.00012 0.39428 D28 0.10140 0.00003 0.00000 0.00011 0.00011 0.10151 D29 1.92612 0.00006 0.00000 0.00031 0.00031 1.92643 D30 -2.88334 -0.00001 0.00000 -0.00025 -0.00025 -2.88359 D31 0.02043 0.00001 0.00000 0.00000 0.00000 0.02043 D32 -3.12318 0.00001 0.00000 0.00000 0.00000 -3.12319 D33 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D34 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D35 0.98853 0.00000 0.00000 -0.00007 -0.00007 0.98845 D36 -3.13247 0.00000 0.00000 -0.00014 -0.00014 -3.13261 D37 -1.16867 -0.00001 0.00000 -0.00014 -0.00014 -1.16881 D38 1.82040 -0.00001 0.00000 0.00002 0.00002 1.82042 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001339 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-3.750335D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3706 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 2.077 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.454 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8247 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5292 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6087 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0029 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.512 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.497 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6093 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1604 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.8999 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 120.4941 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 121.6873 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0002 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3094 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1828 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9397 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8775 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9919 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8297 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6112 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1138 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8711 -DE/DX = -0.0001 ! ! A24 A(4,11,18) 124.0068 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.0486 -DE/DX = 0.0001 ! ! A26 A(14,11,18) 113.3404 -DE/DX = 0.0 ! ! A27 A(16,11,18) 82.118 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7384 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9346 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -1.1533 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.986 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8968 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.064 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2787 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6099 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7695 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3419 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5732 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5939 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4548 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5246 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8098 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1864 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1284 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2482 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8319 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.931 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.438 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.661 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6947 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9445 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.1035 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5357 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3892 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -61.8406 -DE/DX = 0.0001 ! ! D27 D(3,4,11,18) 22.5976 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8098 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.3584 -DE/DX = 0.0001 ! ! D30 D(5,4,11,18) -165.2034 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1706 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9453 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.496 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3881 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 56.6384 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -179.4773 -DE/DX = 0.0 ! ! D37 D(18,11,16,15) -66.9599 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 10:53:09 2018.