Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13108. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ ts_calc.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; ----------------- funky_exo_ts_calc ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.55723 -2.04034 0.52139 C 1.06149 -1.33362 -0.53999 C 1.432 0.09619 -0.39531 C 0.74159 0.83623 0.69414 C -0.18233 0.04007 1.52786 C -0.09093 -1.32387 1.57855 H 0.5087 -3.12452 0.51013 H 1.38423 -1.8348 -1.4539 H -0.76128 0.59295 2.2686 H -0.60153 -1.895 2.35426 C 0.94814 2.1388 0.94337 H 0.44766 2.67913 1.73353 H 1.62467 2.75748 0.37236 C 2.35153 0.64641 -1.20148 H 2.67402 1.67526 -1.12554 H 2.84563 0.10596 -1.99594 O -0.76306 -0.80172 -1.25124 S -1.6367 0.01572 -0.44147 O -2.09285 1.35582 -0.54515 Add virtual bond connecting atoms O17 and C2 Dist= 3.83D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3712 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4321 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4841 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.0292 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.341 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4774 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3422 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3679 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0907 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0902 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0802 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.08 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0809 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4447 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4194 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.6829 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5514 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.155 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8563 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3563 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 94.3441 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 116.7647 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 90.3499 calculate D2E/DX2 analytically ! ! A9 A(8,2,17) 95.3234 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.7836 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 120.5234 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 123.6849 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.8244 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.2004 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.961 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.0953 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 116.2353 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 121.0465 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.1125 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 118.3653 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 121.1582 calculate D2E/DX2 analytically ! ! A22 A(4,11,12) 123.3658 calculate D2E/DX2 analytically ! ! A23 A(4,11,13) 123.6517 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.9811 calculate D2E/DX2 analytically ! ! A25 A(3,14,15) 123.5672 calculate D2E/DX2 analytically ! ! A26 A(3,14,16) 123.3939 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 113.0388 calculate D2E/DX2 analytically ! ! A28 A(2,17,18) 119.7078 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 133.4409 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 24.1651 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.7765 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -68.8454 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -164.8723 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 3.1861 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,17) 102.1172 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.8966 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 172.2584 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -172.0797 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 1.0754 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -24.3139 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) 154.6877 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 167.1001 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) -13.8984 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 70.9582 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,14) -110.0403 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) 62.3324 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,18) -58.6542 calculate D2E/DX2 analytically ! ! D19 D(8,2,17,18) -175.5812 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 2.4339 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -178.924 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,5) -176.5324 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,11) 2.1096 calculate D2E/DX2 analytically ! ! D24 D(2,3,14,15) -178.6057 calculate D2E/DX2 analytically ! ! D25 D(2,3,14,16) 1.4955 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,15) 0.3139 calculate D2E/DX2 analytically ! ! D27 D(4,3,14,16) -179.585 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 19.8358 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) -174.5421 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) -158.8391 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,9) 6.783 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,12) 179.9582 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,13) 0.4265 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,12) -1.4672 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,13) 179.001 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -21.5185 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) 165.5209 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) 173.5501 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) 0.5896 calculate D2E/DX2 analytically ! ! D40 D(2,17,18,19) 110.5398 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557231 -2.040341 0.521389 2 6 0 1.061489 -1.333622 -0.539990 3 6 0 1.431996 0.096187 -0.395309 4 6 0 0.741591 0.836226 0.694141 5 6 0 -0.182325 0.040069 1.527855 6 6 0 -0.090930 -1.323869 1.578550 7 1 0 0.508699 -3.124522 0.510128 8 1 0 1.384229 -1.834800 -1.453895 9 1 0 -0.761277 0.592950 2.268595 10 1 0 -0.601533 -1.895000 2.354256 11 6 0 0.948141 2.138801 0.943367 12 1 0 0.447662 2.679125 1.733531 13 1 0 1.624674 2.757479 0.372363 14 6 0 2.351534 0.646412 -1.201483 15 1 0 2.674018 1.675260 -1.125539 16 1 0 2.845634 0.105960 -1.995938 17 8 0 -0.763063 -0.801718 -1.251237 18 16 0 -1.636699 0.015723 -0.441473 19 8 0 -2.092846 1.355818 -0.545146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371223 0.000000 3 C 2.484009 1.484103 0.000000 4 C 2.887641 2.516675 1.487017 0.000000 5 C 2.426525 2.776704 2.511522 1.477351 0.000000 6 C 1.432143 2.411716 2.869143 2.478161 1.367936 7 H 1.085325 2.148406 3.470628 3.971854 3.395279 8 H 2.151260 1.091129 2.202634 3.487323 3.854875 9 H 3.424239 3.862940 3.486202 2.190137 1.090669 10 H 2.173306 3.384885 3.957294 3.466924 2.145499 11 C 4.218543 3.777687 2.489667 1.342192 2.454436 12 H 4.873875 4.652722 3.488903 2.136119 2.720993 13 H 4.917390 4.229264 2.776494 2.138829 3.461896 14 C 3.661482 2.454042 1.340975 2.494261 3.773245 15 H 4.582450 3.463595 2.137598 2.783790 4.227652 16 H 4.022478 2.715760 2.135528 3.492393 4.646503 17 O 2.533686 2.029232 2.521335 2.954884 2.961286 18 S 3.157187 3.018386 3.070097 2.760273 2.448275 19 O 4.437826 4.145231 3.746149 3.136852 3.111048 6 7 8 9 10 6 C 0.000000 7 H 2.177942 0.000000 8 H 3.410699 2.507453 0.000000 9 H 2.144696 4.304026 4.934987 0.000000 10 H 1.090241 2.478941 4.295217 2.494544 0.000000 11 C 3.670587 5.299375 4.661174 2.658570 4.545729 12 H 4.042037 5.931506 5.604673 2.469808 4.733786 13 H 4.588637 5.988515 4.947935 3.738134 5.525347 14 C 4.192400 4.532725 2.675033 4.661962 5.274719 15 H 4.894059 5.513794 3.753917 4.949019 5.965313 16 H 4.841981 4.709315 2.489190 5.606533 5.900084 17 O 2.955013 3.180441 2.391483 3.786069 3.771066 18 S 2.874787 3.920385 3.684486 2.905860 3.540979 19 O 3.962130 5.287257 4.805821 3.205024 4.604168 11 12 13 14 15 11 C 0.000000 12 H 1.080180 0.000000 13 H 1.080049 1.801187 0.000000 14 C 2.965994 4.046104 2.731652 0.000000 15 H 2.733842 3.760145 2.125096 1.080875 0.000000 16 H 4.046287 5.126440 3.759009 1.080454 1.802706 17 O 4.048599 4.742464 4.583148 3.435152 4.238484 18 S 3.620309 4.021059 4.337754 4.108696 4.669506 19 O 3.475102 3.660286 4.077552 4.548247 4.812680 16 17 18 19 16 H 0.000000 17 O 3.794885 0.000000 18 S 4.745083 1.444703 0.000000 19 O 5.296747 2.630941 1.419392 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557230 -2.040341 0.521389 2 6 0 1.061489 -1.333622 -0.539990 3 6 0 1.431996 0.096187 -0.395309 4 6 0 0.741591 0.836226 0.694141 5 6 0 -0.182325 0.040069 1.527855 6 6 0 -0.090930 -1.323869 1.578550 7 1 0 0.508698 -3.124522 0.510128 8 1 0 1.384229 -1.834800 -1.453895 9 1 0 -0.761277 0.592950 2.268595 10 1 0 -0.601533 -1.895000 2.354256 11 6 0 0.948141 2.138801 0.943367 12 1 0 0.447662 2.679125 1.733531 13 1 0 1.624674 2.757479 0.372363 14 6 0 2.351534 0.646412 -1.201483 15 1 0 2.674018 1.675260 -1.125539 16 1 0 2.845634 0.105959 -1.995938 17 8 0 -0.763063 -0.801718 -1.251237 18 16 0 -1.636699 0.015723 -0.441473 19 8 0 -2.092846 1.355818 -0.545146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2899957 1.0737237 0.9215106 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.053012998989 -3.855685863046 0.985282654915 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 2.005922770798 -2.520180679584 -1.020432978281 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.706080039927 0.181766620903 -0.747025511649 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 1.401403932502 1.580237904244 1.311736623823 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.344544560609 0.075719544249 2.887227756976 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -0.171833526065 -2.501749770510 2.983027423282 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.961300424491 -5.904491014253 0.964002448932 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.615812804577 -3.467269958262 -2.747463139756 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.438605087948 1.120513424351 4.287023492649 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -1.136733561937 -3.581030764808 4.448899322919 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 C11 Shell 11 SP 6 bf 29 - 32 1.791727328784 4.041747848285 1.782705509018 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 33 - 33 0.845959275803 5.062812409411 3.275899069083 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 34 - 34 3.070189638806 5.210879591976 0.703664328235 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 C14 Shell 14 SP 6 bf 35 - 38 4.443755224511 1.221540855143 -2.270473587102 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.053162032874 3.165781692751 -2.126960225666 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 5.377468714445 0.200234411342 -3.771775962004 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 O17 Shell 17 SP 6 bf 41 - 44 -1.441980635127 -1.515027141313 -2.364495021118 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 S18 Shell 18 SPD 6 bf 45 - 53 -3.092913124062 0.029712789371 -0.834262828848 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 O19 Shell 19 SP 6 bf 54 - 57 -3.954905553514 2.562125493745 -1.030176406222 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1744403226 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) = 0.714738105358E-02 A.U. after 22 cycles NFock= 21 Conv=0.24D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.13D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.94D-04 Max=4.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.66D-05 Max=9.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.13D-05 Max=2.43D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.68D-06 Max=8.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.17D-07 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.26D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=4.11D-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 -- -1.17393 -1.10881 -1.08135 -1.01369 -0.99018 Alpha occ. eigenvalues -- -0.90062 -0.84348 -0.76962 -0.74238 -0.71732 Alpha occ. eigenvalues -- -0.63150 -0.60584 -0.59739 -0.58144 -0.54419 Alpha occ. eigenvalues -- -0.53897 -0.52589 -0.52251 -0.50890 -0.48928 Alpha occ. eigenvalues -- -0.47448 -0.45219 -0.44143 -0.43388 -0.42687 Alpha occ. eigenvalues -- -0.40115 -0.37384 -0.34729 -0.31171 Alpha virt. eigenvalues -- -0.02969 -0.01357 0.02183 0.03094 0.04371 Alpha virt. eigenvalues -- 0.08798 0.10664 0.13772 0.13920 0.15324 Alpha virt. eigenvalues -- 0.16644 0.18036 0.19213 0.19773 0.20848 Alpha virt. eigenvalues -- 0.21328 0.21469 0.21658 0.22064 0.22469 Alpha virt. eigenvalues -- 0.22726 0.22859 0.23834 0.28894 0.29826 Alpha virt. eigenvalues -- 0.30283 0.31114 0.33945 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17393 -1.10881 -1.08135 -1.01369 -0.99018 1 1 C 1S 0.05689 -0.24291 -0.21171 0.33877 0.19012 2 1PX -0.00898 0.01045 -0.00693 -0.04550 0.06464 3 1PY 0.03267 -0.09750 -0.08174 0.05897 0.02201 4 1PZ -0.00281 0.01557 -0.00012 0.04754 -0.11834 5 2 C 1S 0.06052 -0.25816 -0.22692 0.09123 0.38435 6 1PX -0.02160 0.03952 -0.01034 -0.07799 0.03315 7 1PY 0.02255 -0.04169 -0.03877 -0.12395 0.02333 8 1PZ 0.02028 -0.06798 -0.06960 0.10234 0.00236 9 3 C 1S 0.07224 -0.25129 -0.28737 -0.33083 0.28134 10 1PX -0.03093 0.04201 0.01531 -0.08259 0.09141 11 1PY -0.00436 0.03288 0.00364 -0.14750 -0.12101 12 1PZ 0.01453 -0.03171 -0.03817 0.04731 -0.14737 13 4 C 1S 0.09522 -0.22952 -0.29995 -0.28338 -0.33268 14 1PX -0.02621 0.00224 -0.00461 -0.09614 0.08366 15 1PY -0.02452 0.06277 0.03570 -0.13441 -0.11451 16 1PZ -0.01059 0.01524 0.00699 0.07496 -0.14295 17 5 C 1S 0.10232 -0.22553 -0.25304 0.16274 -0.34882 18 1PX -0.00093 -0.05092 -0.05817 -0.03265 -0.03371 19 1PY -0.00746 0.05716 0.02723 -0.18136 -0.05364 20 1PZ -0.04365 0.05209 0.04357 0.02977 0.00434 21 6 C 1S 0.07321 -0.24401 -0.22987 0.39002 -0.12806 22 1PX 0.00039 -0.02982 -0.03459 0.01860 0.03827 23 1PY 0.02748 -0.04718 -0.05394 0.00072 -0.12347 24 1PZ -0.02802 0.07279 0.05112 -0.06049 -0.05411 25 7 H 1S 0.01323 -0.06970 -0.06100 0.12750 0.07607 26 8 H 1S 0.01417 -0.08033 -0.07096 0.01378 0.17531 27 9 H 1S 0.03418 -0.06220 -0.08528 0.04561 -0.16458 28 10 H 1S 0.01921 -0.07153 -0.06943 0.15245 -0.05467 29 11 C 1S 0.03326 -0.09040 -0.15796 -0.30843 -0.34095 30 1PX -0.00910 0.00592 0.01015 -0.00991 0.04713 31 1PY -0.02294 0.05785 0.08244 0.09134 0.10666 32 1PZ -0.00604 0.01245 0.01737 0.04852 -0.01557 33 12 H 1S 0.01165 -0.02812 -0.05344 -0.10174 -0.14950 34 13 H 1S 0.00977 -0.03153 -0.05712 -0.13975 -0.10672 35 14 C 1S 0.02011 -0.10614 -0.15151 -0.35594 0.28628 36 1PX -0.01375 0.04574 0.05356 0.08055 -0.05536 37 1PY -0.00502 0.02832 0.02921 0.01763 -0.08631 38 1PZ 0.00947 -0.03932 -0.05315 -0.08015 0.02804 39 15 H 1S 0.00694 -0.03528 -0.05593 -0.15391 0.08105 40 16 H 1S 0.00555 -0.03569 -0.05015 -0.12353 0.13270 41 17 O 1S 0.40543 -0.38165 0.49923 -0.06616 0.01877 42 1PX -0.12570 0.02291 -0.13427 0.01955 0.04749 43 1PY 0.15683 -0.03821 0.09186 -0.02769 -0.01463 44 1PZ 0.12485 -0.09776 0.07471 0.01062 0.00260 45 18 S 1S 0.62303 0.05291 0.09396 0.00485 -0.01009 46 1PX 0.07961 -0.20487 0.14036 -0.01759 -0.02682 47 1PY 0.13014 0.30320 -0.24452 0.01407 0.02279 48 1PZ -0.14394 0.03882 -0.15494 0.04120 -0.03287 49 1D 0 -0.03886 -0.02521 0.01407 -0.00239 -0.00784 50 1D+1 -0.02991 0.02060 -0.03732 0.00708 -0.00153 51 1D-1 0.02627 -0.02448 0.03663 -0.00626 -0.00427 52 1D+2 -0.04545 -0.04228 0.01971 -0.00363 -0.00510 53 1D-2 -0.07621 -0.00783 -0.01769 -0.00057 -0.00576 54 19 O 1S 0.46475 0.47822 -0.29664 0.04075 0.07344 55 1PX 0.10402 0.03871 -0.01951 -0.00049 -0.00231 56 1PY -0.24367 -0.15475 0.06688 -0.01055 -0.01549 57 1PZ -0.00068 0.01581 -0.03036 0.00740 -0.00920 6 7 8 9 10 O O O O O Eigenvalues -- -0.90062 -0.84348 -0.76962 -0.74238 -0.71732 1 1 C 1S -0.27223 0.30644 -0.09872 0.10291 -0.23794 2 1PX -0.09336 -0.09927 0.08812 0.04354 -0.02539 3 1PY 0.01740 -0.09257 -0.00177 -0.04680 0.13128 4 1PZ 0.18846 0.16321 -0.19351 -0.06970 0.06701 5 2 C 1S -0.31832 -0.18944 0.26311 0.01295 0.14041 6 1PX 0.05778 -0.04438 0.04577 0.02022 0.11037 7 1PY 0.14222 -0.14438 -0.12311 -0.10652 0.21778 8 1PZ -0.07128 0.05846 -0.15860 0.06561 -0.11072 9 3 C 1S 0.12868 -0.15563 -0.22807 -0.09162 0.18786 10 1PX 0.13947 0.15909 0.11924 0.04043 -0.03315 11 1PY 0.11041 0.15830 -0.17634 0.01586 -0.18272 12 1PZ -0.11652 -0.09848 -0.22045 -0.02440 -0.05595 13 4 C 1S -0.14214 -0.14352 -0.22185 -0.01087 -0.20060 14 1PX -0.02690 0.10210 -0.15527 -0.08259 0.11951 15 1PY -0.17007 0.25311 0.12994 0.00124 0.08248 16 1PZ -0.02118 -0.00485 0.23287 0.04526 -0.11670 17 5 C 1S 0.27174 -0.23685 0.27597 0.04106 -0.13517 18 1PX -0.05553 -0.04521 -0.12311 -0.04461 -0.09992 19 1PY -0.16626 -0.12187 0.05660 0.09876 -0.23848 20 1PZ 0.06795 0.06634 0.16404 -0.05843 0.08423 21 6 C 1S 0.28681 0.27881 -0.06980 -0.13330 0.20746 22 1PX -0.08230 0.01569 -0.08236 0.01098 -0.10707 23 1PY 0.14277 -0.23823 0.19026 0.00833 0.00895 24 1PZ 0.10428 -0.02040 0.09718 -0.07462 0.13419 25 7 H 1S -0.13123 0.19277 -0.04507 0.07349 -0.18880 26 8 H 1S -0.13575 -0.07979 0.24269 0.00274 0.07770 27 9 H 1S 0.11589 -0.10025 0.24794 0.04053 -0.06816 28 10 H 1S 0.14911 0.18578 -0.02727 -0.09900 0.18218 29 11 C 1S -0.32384 0.31804 0.18067 -0.03018 0.24393 30 1PX 0.01490 0.04819 -0.05229 -0.02995 0.06864 31 1PY 0.03484 0.08262 0.13349 -0.00387 0.21157 32 1PZ -0.00128 -0.01955 0.11201 0.01587 -0.00449 33 12 H 1S -0.14321 0.14950 0.18611 -0.00112 0.16070 34 13 H 1S -0.12664 0.20323 0.08291 -0.02746 0.20561 35 14 C 1S 0.36959 0.26984 0.17211 0.10428 -0.23112 36 1PX -0.01934 0.05580 0.10940 0.06042 -0.14054 37 1PY -0.01541 0.07753 -0.03866 0.02875 -0.13925 38 1PZ 0.01482 -0.02597 -0.14422 -0.05071 0.09272 39 15 H 1S 0.15403 0.18211 0.07947 0.07274 -0.19976 40 16 H 1S 0.16301 0.12808 0.18382 0.07949 -0.15035 41 17 O 1S -0.03557 0.03389 0.10843 -0.47872 -0.15965 42 1PX -0.04770 -0.06882 0.07157 -0.18914 -0.02660 43 1PY 0.02817 -0.00642 -0.05831 0.14363 0.06998 44 1PZ -0.00665 -0.01905 -0.02639 0.17022 0.05351 45 18 S 1S 0.03271 -0.00564 -0.05628 0.48895 0.16652 46 1PX 0.00604 -0.04045 -0.00374 -0.00255 -0.01780 47 1PY -0.01632 -0.02066 0.00859 -0.04931 -0.01319 48 1PZ 0.02271 -0.05095 0.03109 0.06274 -0.00026 49 1D 0 0.00649 -0.00008 -0.00020 0.00710 0.00050 50 1D+1 0.00043 -0.00625 0.00285 0.00410 -0.00127 51 1D-1 0.00191 0.00499 -0.00145 0.00195 -0.00538 52 1D+2 0.00217 -0.00792 -0.00231 0.00767 0.00397 53 1D-2 0.00165 -0.00704 -0.00085 0.01053 0.00068 54 19 O 1S -0.03970 0.02774 0.06161 -0.47950 -0.15617 55 1PX -0.00055 -0.01449 -0.00894 0.08320 0.02228 56 1PY -0.00310 -0.00443 0.02576 -0.23742 -0.09688 57 1PZ 0.00540 -0.01452 0.01310 0.03651 -0.00017 11 12 13 14 15 O O O O O Eigenvalues -- -0.63150 -0.60584 -0.59739 -0.58144 -0.54419 1 1 C 1S -0.04387 -0.02808 0.18835 0.02242 -0.01710 2 1PX 0.00481 0.10460 0.06587 -0.20616 0.05133 3 1PY 0.36881 -0.04407 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0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.09459 52 1D+2 0.00000 0.10494 53 1D-2 0.00000 0.00000 0.18315 54 19 O 1S 0.00000 0.00000 0.00000 1.87319 55 1PX 0.00000 0.00000 0.00000 0.00000 1.56353 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.48520 57 1PZ 0.00000 1.67676 Gross orbital populations: 1 1 1 C 1S 1.10332 2 1PX 1.10418 3 1PY 1.07868 4 1PZ 1.01161 5 2 C 1S 1.12280 6 1PX 0.86121 7 1PY 0.96384 8 1PZ 0.99880 9 3 C 1S 1.09718 10 1PX 0.97011 11 1PY 0.96403 12 1PZ 0.96443 13 4 C 1S 1.08616 14 1PX 0.95682 15 1PY 0.95168 16 1PZ 0.95312 17 5 C 1S 1.11805 18 1PX 1.07543 19 1PY 1.01568 20 1PZ 1.08713 21 6 C 1S 1.10851 22 1PX 0.95743 23 1PY 0.98480 24 1PZ 0.98695 25 7 H 1S 0.83819 26 8 H 1S 0.85403 27 9 H 1S 0.83590 28 10 H 1S 0.86138 29 11 C 1S 1.12297 30 1PX 1.08762 31 1PY 1.03479 32 1PZ 1.10466 33 12 H 1S 0.83987 34 13 H 1S 0.84065 35 14 C 1S 1.12350 36 1PX 1.03236 37 1PY 1.12490 38 1PZ 1.05299 39 15 H 1S 0.84047 40 16 H 1S 0.84256 41 17 O 1S 1.88392 42 1PX 1.51896 43 1PY 1.55898 44 1PZ 1.63966 45 18 S 1S 1.89079 46 1PX 0.78775 47 1PY 0.80130 48 1PZ 0.86735 49 1D 0 0.06727 50 1D+1 0.04391 51 1D-1 0.09459 52 1D+2 0.10494 53 1D-2 0.18315 54 19 O 1S 1.87319 55 1PX 1.56353 56 1PY 1.48520 57 1PZ 1.67676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.297792 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946660 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.995754 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.947777 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.296284 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.037689 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838186 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854029 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.835899 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861376 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.350035 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839873 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.840646 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.333744 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840466 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842555 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.601517 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.841039 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.598679 Mulliken charges: 1 1 C -0.297792 2 C 0.053340 3 C 0.004246 4 C 0.052223 5 C -0.296284 6 C -0.037689 7 H 0.161814 8 H 0.145971 9 H 0.164101 10 H 0.138624 11 C -0.350035 12 H 0.160127 13 H 0.159354 14 C -0.333744 15 H 0.159534 16 H 0.157445 17 O -0.601517 18 S 1.158961 19 O -0.598679 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.135978 2 C 0.199311 3 C 0.004246 4 C 0.052223 5 C -0.132183 6 C 0.100935 11 C -0.030553 14 C -0.016766 17 O -0.601517 18 S 1.158961 19 O -0.598679 APT charges: 1 1 C -0.297792 2 C 0.053340 3 C 0.004246 4 C 0.052223 5 C -0.296284 6 C -0.037689 7 H 0.161814 8 H 0.145971 9 H 0.164101 10 H 0.138624 11 C -0.350035 12 H 0.160127 13 H 0.159354 14 C -0.333744 15 H 0.159534 16 H 0.157445 17 O -0.601517 18 S 1.158961 19 O -0.598679 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.135978 2 C 0.199311 3 C 0.004246 4 C 0.052223 5 C -0.132183 6 C 0.100935 11 C -0.030553 14 C -0.016766 17 O -0.601517 18 S 1.158961 19 O -0.598679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4701 Y= -0.8521 Z= 1.4232 Tot= 1.7241 N-N= 3.481744403226D+02 E-N=-6.246914264188D+02 KE=-3.454290043390D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173934 -0.919610 2 O -1.108810 -0.992331 3 O -1.081355 -0.981951 4 O -1.013690 -1.024315 5 O -0.990179 -1.005739 6 O -0.900618 -0.912241 7 O -0.843477 -0.860645 8 O -0.769620 -0.775385 9 O -0.742383 -0.628182 10 O -0.717315 -0.720042 11 O -0.631504 -0.629209 12 O -0.605843 -0.580919 13 O -0.597395 -0.610531 14 O -0.581436 -0.482321 15 O -0.544193 -0.392867 16 O -0.538969 -0.431270 17 O -0.525887 -0.516000 18 O -0.522510 -0.465802 19 O -0.508901 -0.530432 20 O -0.489280 -0.484513 21 O -0.474476 -0.397309 22 O -0.452185 -0.437571 23 O -0.441426 -0.373399 24 O -0.433879 -0.336889 25 O -0.426865 -0.403575 26 O -0.401155 -0.397965 27 O -0.373837 -0.363376 28 O -0.347294 -0.269358 29 O -0.311712 -0.347701 30 V -0.029688 -0.289106 31 V -0.013571 -0.165915 32 V 0.021826 -0.104915 33 V 0.030941 -0.275507 34 V 0.043711 -0.254310 35 V 0.087978 -0.229752 36 V 0.106639 -0.041931 37 V 0.137718 -0.221240 38 V 0.139200 -0.223485 39 V 0.153239 -0.240298 40 V 0.166439 -0.189659 41 V 0.180362 -0.210179 42 V 0.192125 -0.240019 43 V 0.197729 -0.216414 44 V 0.208482 -0.197910 45 V 0.213275 -0.240947 46 V 0.214694 -0.225831 47 V 0.216580 -0.230671 48 V 0.220640 -0.231565 49 V 0.224687 -0.240349 50 V 0.227262 -0.237054 51 V 0.228590 -0.240789 52 V 0.238335 -0.249275 53 V 0.288942 -0.062972 54 V 0.298263 -0.127000 55 V 0.302827 -0.102510 56 V 0.311144 -0.107781 57 V 0.339445 -0.047631 Total kinetic energy from orbitals=-3.454290043390D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.385 -16.972 121.140 -24.734 5.250 70.271 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 -0.000019402 -0.000052103 0.000014026 2 6 0.010823443 -0.003136343 0.004212272 3 6 0.000009600 0.000002233 -0.000019509 4 6 0.000015093 0.000029182 0.000024396 5 6 0.003379168 0.000054144 0.004550227 6 6 0.000001389 -0.000013357 0.000034578 7 1 -0.000002648 0.000009345 0.000009677 8 1 -0.000014816 0.000012194 -0.000040332 9 1 -0.000012379 0.000023464 0.000013896 10 1 0.000003101 -0.000004251 -0.000005891 11 6 0.000016448 -0.000008203 0.000007868 12 1 -0.000010791 0.000003094 0.000000383 13 1 -0.000008256 0.000000618 -0.000008155 14 6 0.000011365 0.000006069 0.000012492 15 1 -0.000005550 -0.000003070 -0.000002423 16 1 0.000000053 -0.000003215 -0.000002546 17 8 -0.010780511 0.003105457 -0.004224513 18 16 -0.003414874 0.000042332 -0.004594775 19 8 0.000009566 -0.000067590 0.000018330 ------------------------------------------------------------------- Cartesian Forces: Max 0.010823443 RMS 0.002489818 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016647078 RMS 0.002907443 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01437 0.00166 0.00656 0.01038 0.01170 Eigenvalues --- 0.01682 0.01818 0.01931 0.01992 0.02098 Eigenvalues --- 0.02311 0.02809 0.03104 0.03908 0.04435 Eigenvalues --- 0.04521 0.06216 0.07631 0.07947 0.08542 Eigenvalues --- 0.08595 0.10188 0.10511 0.10694 0.10816 Eigenvalues --- 0.10968 0.13603 0.13951 0.14925 0.15482 Eigenvalues --- 0.17799 0.18017 0.26050 0.26364 0.26853 Eigenvalues --- 0.26900 0.27272 0.27935 0.27993 0.28052 Eigenvalues --- 0.30633 0.37038 0.37598 0.39243 0.45854 Eigenvalues --- 0.50150 0.58637 0.59155 0.70194 0.75514 Eigenvalues --- 0.77008 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D11 1 -0.74611 0.23075 -0.22382 0.22353 -0.19988 D30 D37 D4 D12 R18 1 0.19864 -0.18692 0.17677 -0.16990 0.11458 RFO step: Lambda0=8.103283454D-03 Lambda=-2.48775280D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.788 Iteration 1 RMS(Cart)= 0.06067246 RMS(Int)= 0.00813931 Iteration 2 RMS(Cart)= 0.01143919 RMS(Int)= 0.00101520 Iteration 3 RMS(Cart)= 0.00002779 RMS(Int)= 0.00101505 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00101505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59124 0.00094 0.00000 0.03492 0.03490 2.62614 R2 2.70636 0.00081 0.00000 -0.03517 -0.03513 2.67123 R3 2.05097 -0.00001 0.00000 -0.00199 -0.00199 2.04897 R4 2.80455 0.00057 0.00000 0.00897 0.00897 2.81352 R5 2.06194 0.00002 0.00000 0.00016 0.00016 2.06209 R6 3.83469 0.01665 0.00000 -0.26730 -0.26730 3.56740 R7 2.81005 0.00108 0.00000 0.00016 0.00012 2.81017 R8 2.53408 0.00000 0.00000 -0.00214 -0.00214 2.53193 R9 2.79179 0.00049 0.00000 0.00254 0.00251 2.79429 R10 2.53637 0.00000 0.00000 -0.00153 -0.00153 2.53484 R11 2.58503 -0.00004 0.00000 0.02820 0.02826 2.61328 R12 2.06107 0.00003 0.00000 -0.00130 -0.00130 2.05977 R13 2.06026 0.00000 0.00000 0.00059 0.00059 2.06085 R14 2.04124 0.00001 0.00000 -0.00040 -0.00040 2.04084 R15 2.04100 0.00000 0.00000 -0.00095 -0.00095 2.04005 R16 2.04256 0.00000 0.00000 0.00124 0.00124 2.04380 R17 2.04176 0.00000 0.00000 0.00022 0.00022 2.04198 R18 2.73009 -0.00052 0.00000 0.04006 0.04006 2.77015 R19 2.68226 -0.00007 0.00000 0.01023 0.01023 2.69249 A1 2.07141 0.00138 0.00000 -0.01329 -0.01586 2.05555 A2 2.12147 -0.00086 0.00000 -0.01029 -0.00914 2.11233 A3 2.07965 -0.00030 0.00000 0.01993 0.02100 2.10064 A4 2.10934 -0.00206 0.00000 -0.02949 -0.03392 2.07542 A5 2.11807 0.00065 0.00000 -0.00172 -0.00263 2.11544 A6 1.64661 0.00399 0.00000 0.03878 0.03999 1.68660 A7 2.03793 0.00102 0.00000 0.00982 0.00851 2.04644 A8 1.57690 0.00334 0.00000 0.07010 0.07111 1.64801 A9 1.66371 -0.00556 0.00000 -0.00338 -0.00390 1.65981 A10 2.02081 0.00083 0.00000 -0.01017 -0.01248 2.00832 A11 2.10353 -0.00037 0.00000 0.00228 0.00344 2.10697 A12 2.15871 -0.00047 0.00000 0.00790 0.00905 2.16776 A13 2.02152 0.00051 0.00000 -0.01080 -0.01318 2.00834 A14 2.15025 -0.00025 0.00000 0.00269 0.00387 2.15412 A15 2.11117 -0.00028 0.00000 0.00813 0.00932 2.12049 A16 2.11351 -0.00075 0.00000 -0.02443 -0.02902 2.08449 A17 2.02869 0.00040 0.00000 0.00225 0.00078 2.02946 A18 2.11266 0.00048 0.00000 -0.00602 -0.00733 2.10533 A19 2.09636 0.00027 0.00000 -0.00651 -0.00897 2.08739 A20 2.06586 -0.00013 0.00000 0.01457 0.01572 2.08158 A21 2.11461 -0.00002 0.00000 -0.01013 -0.00900 2.10561 A22 2.15314 0.00000 0.00000 -0.00127 -0.00127 2.15186 A23 2.15813 0.00000 0.00000 0.00057 0.00057 2.15870 A24 1.97189 0.00000 0.00000 0.00070 0.00070 1.97259 A25 2.15666 0.00000 0.00000 -0.00274 -0.00274 2.15391 A26 2.15363 0.00000 0.00000 0.00211 0.00211 2.15574 A27 1.97290 0.00000 0.00000 0.00063 0.00063 1.97353 A28 2.08930 0.01544 0.00000 0.02674 0.02674 2.11604 A29 2.32898 0.00005 0.00000 -0.03979 -0.03979 2.28920 D1 0.42176 0.00017 0.00000 0.14715 0.14628 0.56804 D2 -2.92825 -0.00196 0.00000 0.02488 0.02512 -2.90313 D3 -1.20158 -0.00592 0.00000 0.04496 0.04525 -1.15633 D4 -2.87756 0.00171 0.00000 0.12214 0.12147 -2.75609 D5 0.05561 -0.00042 0.00000 -0.00014 0.00032 0.05593 D6 1.78228 -0.00438 0.00000 0.01995 0.02045 1.80273 D7 -0.01565 -0.00074 0.00000 -0.01911 -0.01906 -0.03471 D8 3.00648 0.00038 0.00000 -0.03914 -0.03926 2.96721 D9 -3.00336 -0.00218 0.00000 0.00799 0.00831 -2.99504 D10 0.01877 -0.00106 0.00000 -0.01204 -0.01189 0.00688 D11 -0.42436 -0.00024 0.00000 -0.12341 -0.12237 -0.54673 D12 2.69981 -0.00130 0.00000 -0.12290 -0.12205 2.57776 D13 2.91645 0.00182 0.00000 -0.00547 -0.00494 2.91151 D14 -0.24257 0.00076 0.00000 -0.00496 -0.00462 -0.24719 D15 1.23845 0.00629 0.00000 -0.03788 -0.03835 1.20010 D16 -1.92057 0.00523 0.00000 -0.03737 -0.03803 -1.95859 D17 1.08791 -0.00031 0.00000 0.05518 0.05556 1.14346 D18 -1.02371 0.00124 0.00000 0.07628 0.07601 -0.94770 D19 -3.06447 0.00016 0.00000 0.05905 0.05894 -3.00553 D20 0.04248 0.00109 0.00000 -0.01958 -0.01954 0.02294 D21 -3.12281 0.00006 0.00000 -0.01869 -0.01885 3.14152 D22 -3.08107 0.00218 0.00000 -0.02004 -0.01980 -3.10087 D23 0.03682 0.00116 0.00000 -0.01915 -0.01911 0.01771 D24 -3.11726 0.00056 0.00000 0.00071 0.00083 -3.11643 D25 0.02610 0.00057 0.00000 -0.00086 -0.00074 0.02536 D26 0.00548 -0.00057 0.00000 0.00108 0.00096 0.00643 D27 -3.13435 -0.00057 0.00000 -0.00049 -0.00061 -3.13496 D28 0.34620 -0.00128 0.00000 0.14495 0.14436 0.49055 D29 -3.04633 -0.00064 0.00000 0.02173 0.02156 -3.02477 D30 -2.77227 -0.00028 0.00000 0.14416 0.14376 -2.62851 D31 0.11839 0.00036 0.00000 0.02094 0.02096 0.13935 D32 3.14086 0.00052 0.00000 0.00032 0.00045 3.14131 D33 0.00744 0.00054 0.00000 0.00143 0.00156 0.00900 D34 -0.02561 -0.00054 0.00000 0.00100 0.00088 -0.02473 D35 3.12416 -0.00052 0.00000 0.00211 0.00199 3.12614 D36 -0.37557 0.00114 0.00000 -0.13111 -0.13047 -0.50603 D37 2.88888 -0.00001 0.00000 -0.11223 -0.11170 2.77719 D38 3.02902 0.00049 0.00000 -0.00297 -0.00321 3.02581 D39 0.01029 -0.00066 0.00000 0.01591 0.01556 0.02585 D40 1.92928 0.00001 0.00000 -0.11238 -0.11238 1.81691 Item Value Threshold Converged? Maximum Force 0.016647 0.000450 NO RMS Force 0.002907 0.000300 NO Maximum Displacement 0.192151 0.001800 NO RMS Displacement 0.063196 0.001200 NO Predicted change in Energy= 3.538655D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.581399 -2.024087 0.539995 2 6 0 0.981271 -1.306662 -0.581008 3 6 0 1.400241 0.112426 -0.415719 4 6 0 0.717208 0.847285 0.681936 5 6 0 -0.252249 0.048629 1.462184 6 6 0 -0.071806 -1.317736 1.575624 7 1 0 0.610381 -3.107928 0.549541 8 1 0 1.285494 -1.813917 -1.498005 9 1 0 -0.846094 0.593153 2.196287 10 1 0 -0.540592 -1.874786 2.387561 11 6 0 0.966261 2.131658 0.978009 12 1 0 0.468757 2.663406 1.775544 13 1 0 1.676031 2.743019 0.441458 14 6 0 2.342531 0.644356 -1.205855 15 1 0 2.695627 1.662069 -1.109461 16 1 0 2.827605 0.101635 -2.004470 17 8 0 -0.751544 -0.876424 -1.194181 18 16 0 -1.636766 -0.001767 -0.419441 19 8 0 -2.005529 1.361810 -0.605834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389692 0.000000 3 C 2.479634 1.488848 0.000000 4 C 2.878085 2.510826 1.487078 0.000000 5 C 2.416931 2.744634 2.502262 1.478677 0.000000 6 C 1.413555 2.400033 2.859675 2.471546 1.382889 7 H 1.084270 2.158763 3.453446 3.958870 3.397190 8 H 2.166418 1.091212 2.212534 3.486702 3.820530 9 H 3.410423 3.829089 3.478461 2.191290 1.089984 10 H 2.166716 3.383967 3.946420 3.449766 2.153831 11 C 4.196450 3.775288 2.491608 1.341380 2.461341 12 H 4.848903 4.645153 3.489527 2.134479 2.730403 13 H 4.892160 4.234152 2.780437 2.137984 3.466970 14 C 3.642824 2.459661 1.339841 2.499322 3.769112 15 H 4.558335 3.468666 2.135578 2.790541 4.231610 16 H 4.004802 2.723692 2.135793 3.496648 4.637456 17 O 2.470067 1.887785 2.492791 2.940785 2.856797 18 S 3.151278 2.929671 3.039156 2.734066 2.336651 19 O 4.412417 4.005288 3.632682 3.055550 3.012495 6 7 8 9 10 6 C 0.000000 7 H 2.173249 0.000000 8 H 3.396419 2.514495 0.000000 9 H 2.153193 4.304775 4.897493 0.000000 10 H 1.090553 2.494734 4.293707 2.494120 0.000000 11 C 3.651445 5.269107 4.669059 2.671297 4.506554 12 H 4.022645 5.901816 5.606211 2.488334 4.689193 13 H 4.564099 5.948182 4.967866 3.749994 5.479494 14 C 4.173183 4.490143 2.691799 4.663101 5.250820 15 H 4.873152 5.463827 3.771196 4.961284 5.933938 16 H 4.820610 4.662654 2.510767 5.602143 5.877153 17 O 2.885935 3.142453 2.262902 3.696467 3.724258 18 S 2.856774 3.954343 3.603719 2.796627 3.548106 19 O 3.959547 5.306263 4.659618 3.128419 4.645643 11 12 13 14 15 11 C 0.000000 12 H 1.079967 0.000000 13 H 1.079547 1.801009 0.000000 14 C 2.979168 4.059105 2.749954 0.000000 15 H 2.751136 3.779534 2.147878 1.081531 0.000000 16 H 4.059652 5.139586 3.779629 1.080569 1.803722 17 O 4.088743 4.778996 4.654976 3.447638 4.281835 18 S 3.644190 4.044050 4.387439 4.107399 4.691920 19 O 3.454383 3.672493 4.069207 4.447516 4.737580 16 17 18 19 16 H 0.000000 17 O 3.797825 0.000000 18 S 4.738525 1.465901 0.000000 19 O 5.186850 2.632171 1.424806 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428134 -2.051541 0.566356 2 6 0 0.883158 -1.378963 -0.561400 3 6 0 1.406863 0.006577 -0.410794 4 6 0 0.778300 0.803043 0.676381 5 6 0 -0.250019 0.088205 1.462543 6 6 0 -0.172680 -1.286444 1.591924 7 1 0 0.375835 -3.134328 0.588196 8 1 0 1.150613 -1.918047 -1.471674 9 1 0 -0.803075 0.684039 2.188612 10 1 0 -0.683711 -1.797490 2.408615 11 6 0 1.122179 2.068474 0.958748 12 1 0 0.664092 2.645083 1.748690 13 1 0 1.876960 2.618790 0.417565 14 6 0 2.388136 0.457375 -1.203925 15 1 0 2.816245 1.446835 -1.117896 16 1 0 2.833009 -0.129257 -1.994862 17 8 0 -0.811170 -0.827257 -1.184782 18 16 0 -1.630151 0.120042 -0.422705 19 8 0 -1.895325 1.505175 -0.625589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961094 1.1008702 0.9370307 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.7241867685 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999262 0.008654 0.001800 0.037376 Ang= 4.40 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) = 0.974387694390E-02 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004360981 -0.001860865 0.005812105 2 6 0.002266159 0.002446849 -0.003189561 3 6 0.000568136 0.001126272 -0.000732228 4 6 0.000629909 0.000539502 -0.000188163 5 6 -0.001585560 0.004938301 -0.000289275 6 6 0.001025751 -0.006243691 -0.002359773 7 1 0.000239261 -0.000015267 0.000365415 8 1 0.000676938 -0.000385004 -0.000271477 9 1 0.000132804 0.000115244 0.000439842 10 1 0.000407069 -0.000024018 0.000099308 11 6 -0.000060702 -0.000158103 -0.000219769 12 1 0.000017567 -0.000024645 -0.000002152 13 1 -0.000077986 0.000017845 -0.000052644 14 6 -0.000211555 -0.000026827 0.000172676 15 1 -0.000042367 0.000017043 -0.000022690 16 1 -0.000003407 -0.000003103 0.000005178 17 8 0.002365533 -0.003005896 -0.004069287 18 16 -0.001814421 0.001848355 0.004401097 19 8 -0.000172148 0.000698009 0.000101399 ------------------------------------------------------------------- Cartesian Forces: Max 0.006243691 RMS 0.001929591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005828764 RMS 0.001286748 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03795 0.00175 0.00742 0.01051 0.01303 Eigenvalues --- 0.01690 0.01819 0.01931 0.01993 0.02106 Eigenvalues --- 0.02313 0.02806 0.03103 0.04044 0.04435 Eigenvalues --- 0.04533 0.06218 0.07663 0.07913 0.08541 Eigenvalues --- 0.08595 0.10171 0.10475 0.10691 0.10811 Eigenvalues --- 0.10932 0.13557 0.13945 0.14924 0.15453 Eigenvalues --- 0.17785 0.17986 0.26049 0.26363 0.26853 Eigenvalues --- 0.26900 0.27268 0.27934 0.27986 0.28050 Eigenvalues --- 0.30516 0.36988 0.37544 0.39237 0.45843 Eigenvalues --- 0.50149 0.58553 0.59107 0.70159 0.75514 Eigenvalues --- 0.77006 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D30 1 -0.75207 0.22240 -0.21264 0.19944 0.18824 D37 D11 D4 R18 D12 1 -0.18681 -0.17327 0.16831 0.14898 -0.14730 RFO step: Lambda0=1.799491245D-04 Lambda=-5.87619471D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01635894 RMS(Int)= 0.00025801 Iteration 2 RMS(Cart)= 0.00043227 RMS(Int)= 0.00003630 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00003630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62614 0.00545 0.00000 0.00516 0.00514 2.63128 R2 2.67123 -0.00266 0.00000 -0.00586 -0.00585 2.66538 R3 2.04897 0.00002 0.00000 0.00005 0.00005 2.04902 R4 2.81352 0.00104 0.00000 -0.00146 -0.00149 2.81202 R5 2.06209 0.00060 0.00000 0.00133 0.00133 2.06342 R6 3.56740 -0.00059 0.00000 0.05849 0.05849 3.62588 R7 2.81017 0.00012 0.00000 0.00005 0.00004 2.81021 R8 2.53193 -0.00028 0.00000 0.00007 0.00007 2.53201 R9 2.79429 0.00092 0.00000 0.00118 0.00120 2.79550 R10 2.53484 -0.00024 0.00000 -0.00010 -0.00010 2.53474 R11 2.61328 0.00531 0.00000 0.00676 0.00678 2.62006 R12 2.05977 0.00028 0.00000 0.00067 0.00067 2.06044 R13 2.06085 -0.00009 0.00000 -0.00019 -0.00019 2.06066 R14 2.04084 -0.00002 0.00000 0.00012 0.00012 2.04097 R15 2.04005 -0.00002 0.00000 0.00009 0.00009 2.04014 R16 2.04380 0.00000 0.00000 0.00003 0.00003 2.04383 R17 2.04198 0.00000 0.00000 0.00006 0.00006 2.04204 R18 2.77015 0.00510 0.00000 0.00829 0.00829 2.77844 R19 2.69249 0.00070 0.00000 0.00260 0.00260 2.69509 A1 2.05555 -0.00071 0.00000 0.00246 0.00233 2.05787 A2 2.11233 0.00064 0.00000 -0.00016 -0.00020 2.11213 A3 2.10064 0.00010 0.00000 0.00116 0.00113 2.10178 A4 2.07542 0.00062 0.00000 0.00973 0.00958 2.08500 A5 2.11544 0.00013 0.00000 -0.00356 -0.00355 2.11189 A6 1.68660 -0.00177 0.00000 -0.01095 -0.01087 1.67573 A7 2.04644 -0.00057 0.00000 -0.00164 -0.00162 2.04483 A8 1.64801 -0.00020 0.00000 -0.01399 -0.01394 1.63407 A9 1.65981 0.00143 0.00000 0.01077 0.01074 1.67055 A10 2.00832 0.00001 0.00000 0.00130 0.00118 2.00950 A11 2.10697 0.00010 0.00000 -0.00008 -0.00002 2.10694 A12 2.16776 -0.00011 0.00000 -0.00121 -0.00115 2.16661 A13 2.00834 0.00019 0.00000 0.00309 0.00303 2.01137 A14 2.15412 -0.00024 0.00000 -0.00128 -0.00124 2.15288 A15 2.12049 0.00006 0.00000 -0.00178 -0.00174 2.11874 A16 2.08449 0.00006 0.00000 0.00212 0.00208 2.08657 A17 2.02946 -0.00001 0.00000 -0.00020 -0.00018 2.02929 A18 2.10533 -0.00004 0.00000 -0.00205 -0.00203 2.10330 A19 2.08739 0.00025 0.00000 0.00238 0.00232 2.08971 A20 2.08158 -0.00020 0.00000 0.00170 0.00169 2.08327 A21 2.10561 0.00000 0.00000 -0.00247 -0.00248 2.10312 A22 2.15186 -0.00001 0.00000 0.00000 -0.00001 2.15186 A23 2.15870 0.00001 0.00000 0.00005 0.00005 2.15874 A24 1.97259 0.00001 0.00000 -0.00005 -0.00005 1.97254 A25 2.15391 -0.00001 0.00000 0.00002 0.00002 2.15394 A26 2.15574 0.00000 0.00000 -0.00010 -0.00010 2.15565 A27 1.97353 0.00001 0.00000 0.00007 0.00007 1.97360 A28 2.11604 -0.00583 0.00000 -0.02210 -0.02210 2.09393 A29 2.28920 0.00041 0.00000 -0.00741 -0.00741 2.28178 D1 0.56804 -0.00053 0.00000 -0.02953 -0.02959 0.53844 D2 -2.90313 0.00000 0.00000 -0.01401 -0.01404 -2.91717 D3 -1.15633 0.00061 0.00000 -0.00895 -0.00894 -1.16526 D4 -2.75609 -0.00033 0.00000 -0.00806 -0.00812 -2.76421 D5 0.05593 0.00020 0.00000 0.00746 0.00744 0.06337 D6 1.80273 0.00081 0.00000 0.01252 0.01254 1.81527 D7 -0.03471 0.00012 0.00000 0.00836 0.00832 -0.02639 D8 2.96721 0.00048 0.00000 0.02110 0.02111 2.98832 D9 -2.99504 -0.00014 0.00000 -0.01282 -0.01287 -3.00792 D10 0.00688 0.00022 0.00000 -0.00008 -0.00009 0.00679 D11 -0.54673 0.00053 0.00000 0.03154 0.03158 -0.51515 D12 2.57776 0.00065 0.00000 0.03182 0.03186 2.60962 D13 2.91151 -0.00009 0.00000 0.01710 0.01708 2.92859 D14 -0.24719 0.00002 0.00000 0.01738 0.01736 -0.22983 D15 1.20010 -0.00153 0.00000 0.01256 0.01252 1.21262 D16 -1.95859 -0.00141 0.00000 0.01284 0.01280 -1.94579 D17 1.14346 -0.00074 0.00000 -0.02965 -0.02960 1.11386 D18 -0.94770 -0.00106 0.00000 -0.03536 -0.03541 -0.98311 D19 -3.00553 -0.00065 0.00000 -0.03316 -0.03316 -3.03869 D20 0.02294 -0.00041 0.00000 -0.01242 -0.01241 0.01053 D21 3.14152 -0.00015 0.00000 -0.01044 -0.01044 3.13108 D22 -3.10087 -0.00053 0.00000 -0.01272 -0.01272 -3.11359 D23 0.01771 -0.00027 0.00000 -0.01074 -0.01074 0.00696 D24 -3.11643 -0.00011 0.00000 -0.00298 -0.00298 -3.11941 D25 0.02536 -0.00006 0.00000 -0.00052 -0.00052 0.02484 D26 0.00643 0.00002 0.00000 -0.00265 -0.00265 0.00379 D27 -3.13496 0.00006 0.00000 -0.00019 -0.00018 -3.13515 D28 0.49055 -0.00011 0.00000 -0.00944 -0.00943 0.48112 D29 -3.02477 -0.00008 0.00000 -0.01026 -0.01026 -3.03503 D30 -2.62851 -0.00035 0.00000 -0.01138 -0.01137 -2.63988 D31 0.13935 -0.00032 0.00000 -0.01220 -0.01220 0.12715 D32 3.14131 -0.00012 0.00000 -0.00086 -0.00086 3.14045 D33 0.00900 -0.00006 0.00000 0.00078 0.00078 0.00978 D34 -0.02473 0.00015 0.00000 0.00130 0.00129 -0.02343 D35 3.12614 0.00022 0.00000 0.00294 0.00294 3.12908 D36 -0.50603 0.00036 0.00000 0.01271 0.01271 -0.49332 D37 2.77719 0.00001 0.00000 -0.00056 -0.00057 2.77662 D38 3.02581 0.00032 0.00000 0.01311 0.01312 3.03893 D39 0.02585 -0.00003 0.00000 -0.00016 -0.00016 0.02569 D40 1.81691 -0.00025 0.00000 0.01898 0.01898 1.83588 Item Value Threshold Converged? Maximum Force 0.005829 0.000450 NO RMS Force 0.001287 0.000300 NO Maximum Displacement 0.082150 0.001800 NO RMS Displacement 0.016362 0.001200 NO Predicted change in Energy=-2.063336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568951 -2.027703 0.538983 2 6 0 0.999440 -1.310698 -0.574299 3 6 0 1.406441 0.111853 -0.416125 4 6 0 0.720274 0.847128 0.679325 5 6 0 -0.254569 0.052674 1.458358 6 6 0 -0.087169 -1.319355 1.567159 7 1 0 0.597842 -3.111548 0.550908 8 1 0 1.321109 -1.823040 -1.483315 9 1 0 -0.841882 0.598971 2.196913 10 1 0 -0.560644 -1.872003 2.379250 11 6 0 0.969542 2.131649 0.974339 12 1 0 0.469887 2.665044 1.769515 13 1 0 1.680596 2.742057 0.438309 14 6 0 2.342394 0.648390 -1.210731 15 1 0 2.685130 1.670284 -1.121252 16 1 0 2.830550 0.106142 -2.007834 17 8 0 -0.752936 -0.864878 -1.216147 18 16 0 -1.637011 -0.013317 -0.406830 19 8 0 -2.009719 1.354486 -0.562362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392413 0.000000 3 C 2.488236 1.488059 0.000000 4 C 2.882229 2.511119 1.487100 0.000000 5 C 2.418968 2.750094 2.505223 1.479314 0.000000 6 C 1.410460 2.401383 2.865771 2.476663 1.386478 7 H 1.084295 2.161119 3.461112 3.962649 3.400348 8 H 2.167330 1.091913 2.211331 3.488238 3.828120 9 H 3.411539 3.836264 3.481409 2.192028 1.090340 10 H 2.164905 3.387090 3.952117 3.453139 2.155483 11 C 4.201216 3.774775 2.490753 1.341329 2.460663 12 H 4.852412 4.645473 3.488975 2.134486 2.728761 13 H 4.898622 4.232514 2.779064 2.138005 3.466719 14 C 3.656237 2.458983 1.339880 2.498616 3.771357 15 H 4.572713 3.467991 2.135640 2.789323 4.232361 16 H 4.019253 2.723127 2.135803 3.496162 4.640615 17 O 2.485966 1.918735 2.501389 2.948580 2.871106 18 S 3.133462 2.943147 3.046039 2.734391 2.322591 19 O 4.393370 4.019749 3.638087 3.041720 2.976336 6 7 8 9 10 6 C 0.000000 7 H 2.171166 0.000000 8 H 3.397402 2.514246 0.000000 9 H 2.155494 4.306981 4.908029 0.000000 10 H 1.090454 2.494272 4.296836 2.493603 0.000000 11 C 3.657527 5.273383 4.669392 2.669278 4.510485 12 H 4.028237 5.905116 5.607886 2.484364 4.692395 13 H 4.571035 5.953967 4.966083 3.748119 5.484520 14 C 4.182281 4.503772 2.687990 4.664128 5.260036 15 H 4.883763 5.478942 3.767619 4.959611 5.944440 16 H 4.829669 4.678213 2.505050 5.604421 5.887254 17 O 2.897687 3.161425 2.300243 3.714801 3.738738 18 S 2.829201 3.938383 3.631032 2.790449 3.517886 19 O 3.921796 5.290010 4.694597 3.090023 4.600341 11 12 13 14 15 11 C 0.000000 12 H 1.080033 0.000000 13 H 1.079594 1.801071 0.000000 14 C 2.976459 4.056482 2.746043 0.000000 15 H 2.747290 3.775365 2.142433 1.081546 0.000000 16 H 4.057017 5.137030 3.775455 1.080603 1.803806 17 O 4.091984 4.782241 4.655028 3.445443 4.272745 18 S 3.647277 4.043404 4.394640 4.113366 4.693167 19 O 3.441138 3.647418 4.067569 4.456439 4.738533 16 17 18 19 16 H 0.000000 17 O 3.796185 0.000000 18 S 4.747272 1.470286 0.000000 19 O 5.203457 2.632967 1.426179 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373694 -2.051030 0.596754 2 6 0 0.888242 -1.404196 -0.523809 3 6 0 1.420142 -0.020857 -0.390497 4 6 0 0.783652 0.800876 0.673036 5 6 0 -0.273762 0.117864 1.450044 6 6 0 -0.234088 -1.260519 1.594297 7 1 0 0.303505 -3.132389 0.634580 8 1 0 1.178671 -1.966266 -1.413755 9 1 0 -0.822436 0.733527 2.163316 10 1 0 -0.770887 -1.747399 2.409087 11 6 0 1.143395 2.064531 0.943077 12 1 0 0.679776 2.660829 1.715060 13 1 0 1.916898 2.594325 0.407787 14 6 0 2.415627 0.408514 -1.177853 15 1 0 2.848314 1.397070 -1.105178 16 1 0 2.867027 -0.195604 -1.951792 17 8 0 -0.804053 -0.817685 -1.212058 18 16 0 -1.621706 0.130560 -0.441334 19 8 0 -1.865320 1.522166 -0.636449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2981980 1.1007145 0.9360739 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5992157676 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.005509 0.007007 0.007648 Ang= 1.35 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) = 0.955366619473E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000455103 0.000002132 0.000484491 2 6 0.000689086 0.000337101 -0.000369066 3 6 -0.000224246 -0.000138451 0.000160985 4 6 0.000311743 0.000103690 -0.000073223 5 6 -0.000230132 0.000408005 -0.000066755 6 6 0.000358153 -0.001108035 0.000136782 7 1 -0.000116077 -0.000046327 -0.000067686 8 1 -0.000235823 0.000038705 0.000018133 9 1 0.000039970 0.000069753 0.000170312 10 1 -0.000014024 -0.000061091 -0.000003166 11 6 -0.000094066 0.000017637 -0.000102153 12 1 -0.000005731 0.000005397 0.000003017 13 1 -0.000012859 0.000012592 -0.000012313 14 6 -0.000075728 0.000035294 -0.000102541 15 1 -0.000003084 0.000011258 -0.000007037 16 1 0.000006357 -0.000001332 -0.000006339 17 8 0.000819672 -0.000746732 -0.000386295 18 16 -0.000362516 0.000750999 0.000544733 19 8 -0.000395592 0.000309406 -0.000321878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108035 RMS 0.000320511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001587141 RMS 0.000312960 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03854 0.00123 0.00798 0.01048 0.01208 Eigenvalues --- 0.01689 0.01789 0.01914 0.01987 0.02027 Eigenvalues --- 0.02302 0.02864 0.03335 0.04092 0.04433 Eigenvalues --- 0.04537 0.06349 0.07594 0.07890 0.08541 Eigenvalues --- 0.08595 0.10182 0.10478 0.10694 0.10813 Eigenvalues --- 0.10932 0.13577 0.14036 0.14924 0.15506 Eigenvalues --- 0.17826 0.18181 0.26050 0.26359 0.26853 Eigenvalues --- 0.26899 0.27265 0.27935 0.27990 0.28053 Eigenvalues --- 0.30472 0.37040 0.37547 0.39249 0.45846 Eigenvalues --- 0.50160 0.58592 0.59273 0.70117 0.75514 Eigenvalues --- 0.77006 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D30 1 -0.74115 0.22332 -0.21221 0.21086 0.19299 D37 D11 D4 D12 R18 1 -0.18629 -0.18312 0.17493 -0.16150 0.14088 RFO step: Lambda0=1.577163109D-07 Lambda=-7.27511118D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02865990 RMS(Int)= 0.00023493 Iteration 2 RMS(Cart)= 0.00033419 RMS(Int)= 0.00002887 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63128 0.00060 0.00000 0.00272 0.00273 2.63401 R2 2.66538 -0.00044 0.00000 -0.00323 -0.00320 2.66218 R3 2.04902 0.00004 0.00000 0.00039 0.00039 2.04942 R4 2.81202 -0.00021 0.00000 -0.00072 -0.00075 2.81128 R5 2.06342 -0.00010 0.00000 -0.00022 -0.00022 2.06320 R6 3.62588 0.00007 0.00000 -0.00987 -0.00987 3.61601 R7 2.81021 0.00004 0.00000 -0.00007 -0.00009 2.81012 R8 2.53201 0.00004 0.00000 0.00033 0.00033 2.53234 R9 2.79550 0.00039 0.00000 0.00053 0.00053 2.79603 R10 2.53474 -0.00001 0.00000 0.00000 0.00000 2.53475 R11 2.62006 0.00072 0.00000 0.00312 0.00314 2.62321 R12 2.06044 0.00013 0.00000 0.00029 0.00029 2.06073 R13 2.06066 0.00003 0.00000 -0.00015 -0.00015 2.06051 R14 2.04097 0.00001 0.00000 -0.00009 -0.00009 2.04087 R15 2.04014 0.00000 0.00000 -0.00001 -0.00001 2.04013 R16 2.04383 0.00001 0.00000 0.00014 0.00014 2.04397 R17 2.04204 0.00001 0.00000 0.00012 0.00012 2.04217 R18 2.77844 0.00119 0.00000 0.00514 0.00514 2.78358 R19 2.69509 0.00044 0.00000 0.00107 0.00107 2.69616 A1 2.05787 0.00029 0.00000 0.00202 0.00198 2.05985 A2 2.11213 -0.00015 0.00000 -0.00228 -0.00228 2.10985 A3 2.10178 -0.00014 0.00000 0.00095 0.00097 2.10274 A4 2.08500 0.00006 0.00000 0.00539 0.00530 2.09031 A5 2.11189 -0.00026 0.00000 -0.00391 -0.00390 2.10799 A6 1.67573 0.00053 0.00000 -0.00315 -0.00312 1.67261 A7 2.04483 0.00023 0.00000 0.00127 0.00130 2.04613 A8 1.63407 -0.00028 0.00000 -0.00982 -0.00981 1.62426 A9 1.67055 -0.00036 0.00000 0.00397 0.00397 1.67452 A10 2.00950 -0.00006 0.00000 -0.00005 -0.00021 2.00929 A11 2.10694 0.00002 0.00000 0.00042 0.00046 2.10740 A12 2.16661 0.00003 0.00000 -0.00015 -0.00012 2.16649 A13 2.01137 0.00006 0.00000 0.00035 0.00024 2.01161 A14 2.15288 -0.00004 0.00000 0.00009 0.00014 2.15302 A15 2.11874 -0.00002 0.00000 -0.00037 -0.00032 2.11843 A16 2.08657 0.00006 0.00000 -0.00177 -0.00185 2.08472 A17 2.02929 -0.00004 0.00000 -0.00078 -0.00078 2.02851 A18 2.10330 -0.00001 0.00000 -0.00216 -0.00216 2.10114 A19 2.08971 -0.00032 0.00000 -0.00175 -0.00176 2.08795 A20 2.08327 0.00012 0.00000 0.00188 0.00189 2.08516 A21 2.10312 0.00019 0.00000 -0.00007 -0.00006 2.10307 A22 2.15186 0.00000 0.00000 0.00016 0.00016 2.15201 A23 2.15874 0.00001 0.00000 0.00012 0.00012 2.15887 A24 1.97254 0.00000 0.00000 -0.00026 -0.00026 1.97227 A25 2.15394 0.00000 0.00000 0.00004 0.00004 2.15397 A26 2.15565 0.00000 0.00000 -0.00012 -0.00012 2.15552 A27 1.97360 0.00000 0.00000 0.00009 0.00009 1.97369 A28 2.09393 0.00159 0.00000 0.00131 0.00131 2.09524 A29 2.28178 -0.00016 0.00000 -0.00469 -0.00469 2.27710 D1 0.53844 -0.00014 0.00000 -0.01389 -0.01393 0.52452 D2 -2.91717 0.00001 0.00000 -0.00349 -0.00352 -2.92069 D3 -1.16526 -0.00014 0.00000 -0.00161 -0.00162 -1.16688 D4 -2.76421 -0.00007 0.00000 -0.00901 -0.00904 -2.77325 D5 0.06337 0.00007 0.00000 0.00139 0.00137 0.06473 D6 1.81527 -0.00007 0.00000 0.00327 0.00327 1.81854 D7 -0.02639 0.00017 0.00000 0.00292 0.00290 -0.02348 D8 2.98832 0.00010 0.00000 0.00350 0.00351 2.99183 D9 -3.00792 0.00011 0.00000 -0.00162 -0.00165 -3.00957 D10 0.00679 0.00004 0.00000 -0.00104 -0.00105 0.00575 D11 -0.51515 0.00006 0.00000 0.02955 0.02956 -0.48559 D12 2.60962 0.00006 0.00000 0.04378 0.04380 2.65342 D13 2.92859 0.00000 0.00000 0.02050 0.02047 2.94906 D14 -0.22983 0.00000 0.00000 0.03474 0.03472 -0.19511 D15 1.21262 0.00051 0.00000 0.02101 0.02098 1.23361 D16 -1.94579 0.00052 0.00000 0.03524 0.03523 -1.91056 D17 1.11386 0.00062 0.00000 0.01962 0.01961 1.13347 D18 -0.98311 0.00053 0.00000 0.01613 0.01615 -0.96696 D19 -3.03869 0.00038 0.00000 0.01579 0.01579 -3.02290 D20 0.01053 0.00014 0.00000 -0.03183 -0.03184 -0.02130 D21 3.13108 0.00012 0.00000 -0.02779 -0.02779 3.10329 D22 -3.11359 0.00014 0.00000 -0.04663 -0.04663 3.12296 D23 0.00696 0.00012 0.00000 -0.04259 -0.04259 -0.03562 D24 -3.11941 -0.00001 0.00000 -0.01155 -0.01155 -3.13096 D25 0.02484 0.00000 0.00000 -0.01151 -0.01151 0.01334 D26 0.00379 -0.00001 0.00000 0.00403 0.00403 0.00782 D27 -3.13515 0.00000 0.00000 0.00407 0.00407 -3.13107 D28 0.48112 -0.00011 0.00000 0.02203 0.02204 0.50317 D29 -3.03503 -0.00008 0.00000 0.00841 0.00842 -3.02661 D30 -2.63988 -0.00009 0.00000 0.01808 0.01808 -2.62180 D31 0.12715 -0.00006 0.00000 0.00446 0.00446 0.13161 D32 3.14045 0.00001 0.00000 -0.00190 -0.00190 3.13855 D33 0.00978 0.00003 0.00000 -0.00372 -0.00372 0.00606 D34 -0.02343 -0.00001 0.00000 0.00239 0.00239 -0.02105 D35 3.12908 0.00001 0.00000 0.00057 0.00057 3.12965 D36 -0.49332 0.00003 0.00000 -0.00622 -0.00619 -0.49952 D37 2.77662 0.00011 0.00000 -0.00695 -0.00695 2.76967 D38 3.03893 0.00001 0.00000 0.00768 0.00770 3.04663 D39 0.02569 0.00009 0.00000 0.00695 0.00695 0.03264 D40 1.83588 0.00082 0.00000 0.01964 0.01964 1.85552 Item Value Threshold Converged? Maximum Force 0.001587 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.122470 0.001800 NO RMS Displacement 0.028672 0.001200 NO Predicted change in Energy=-3.684209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568197 -2.030025 0.551500 2 6 0 1.010782 -1.315410 -0.560380 3 6 0 1.404239 0.111633 -0.412447 4 6 0 0.724950 0.842839 0.689928 5 6 0 -0.261677 0.051919 1.458182 6 6 0 -0.095034 -1.321427 1.572594 7 1 0 0.599651 -3.113986 0.565238 8 1 0 1.341688 -1.834012 -1.462366 9 1 0 -0.848989 0.599655 2.195894 10 1 0 -0.574037 -1.871335 2.383196 11 6 0 0.986243 2.122039 0.997402 12 1 0 0.490371 2.653011 1.796491 13 1 0 1.705479 2.729995 0.469573 14 6 0 2.311514 0.660583 -1.231749 15 1 0 2.636029 1.689669 -1.157089 16 1 0 2.792189 0.122013 -2.035949 17 8 0 -0.732470 -0.873592 -1.214130 18 16 0 -1.616565 0.000873 -0.424553 19 8 0 -1.994334 1.361696 -0.627170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393856 0.000000 3 C 2.492962 1.487664 0.000000 4 C 2.880465 2.510579 1.487053 0.000000 5 C 2.417696 2.750151 2.505613 1.479595 0.000000 6 C 1.408765 2.402591 2.870866 2.476999 1.388142 7 H 1.084504 2.161231 3.465234 3.960771 3.400321 8 H 2.166187 1.091799 2.211736 3.489737 3.828461 9 H 3.409936 3.837091 3.481185 2.191884 1.090491 10 H 2.164483 3.389003 3.957443 3.452718 2.156879 11 C 4.196811 3.774035 2.490809 1.341331 2.460695 12 H 4.846327 4.644786 3.489007 2.134533 2.728683 13 H 4.894682 4.231868 2.779303 2.138072 3.466863 14 C 3.668583 2.459103 1.340055 2.498649 3.771937 15 H 4.585993 3.468140 2.135884 2.789412 4.233033 16 H 4.033894 2.723398 2.135947 3.496208 4.641116 17 O 2.479219 1.913510 2.485738 2.948839 2.866962 18 S 3.138537 2.941769 3.022859 2.726476 2.320134 19 O 4.411304 4.025181 3.627542 3.065692 3.011032 6 7 8 9 10 6 C 0.000000 7 H 2.170396 0.000000 8 H 3.396748 2.510006 0.000000 9 H 2.155808 4.306823 4.909650 0.000000 10 H 1.090375 2.495335 4.296480 2.493285 0.000000 11 C 3.654787 5.268033 4.671952 2.668729 4.505767 12 H 4.023554 5.897981 5.610550 2.483884 4.684751 13 H 4.568646 5.948455 4.969395 3.747511 5.479998 14 C 4.193349 4.517411 2.686400 4.662749 5.273029 15 H 4.896589 5.494393 3.766277 4.957417 5.959773 16 H 4.841607 4.695219 2.501796 5.603107 5.902013 17 O 2.893564 3.155956 2.299165 3.716490 3.736489 18 S 2.837628 3.948878 3.632508 2.795435 3.532064 19 O 3.955433 5.308702 4.694586 3.140416 4.640262 11 12 13 14 15 11 C 0.000000 12 H 1.079983 0.000000 13 H 1.079589 1.800868 0.000000 14 C 2.976796 4.056670 2.746679 0.000000 15 H 2.747830 3.775648 2.143416 1.081621 0.000000 16 H 4.057433 5.137306 3.776261 1.080668 1.803975 17 O 4.101056 4.795426 4.665222 3.408789 4.233244 18 S 3.646356 4.050439 4.391303 4.064060 4.633919 19 O 3.478677 3.703429 4.094350 4.404248 4.672114 16 17 18 19 16 H 0.000000 17 O 3.753643 0.000000 18 S 4.695571 1.473006 0.000000 19 O 5.141232 2.633123 1.426746 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368544 -2.070014 0.556925 2 6 0 0.879377 -1.400643 -0.553853 3 6 0 1.405799 -0.017232 -0.404869 4 6 0 0.796202 0.775132 0.695985 5 6 0 -0.262650 0.081252 1.461859 6 6 0 -0.227018 -1.301687 1.576533 7 1 0 0.297221 -3.152083 0.570635 8 1 0 1.161812 -1.948355 -1.455112 9 1 0 -0.797199 0.682216 2.198248 10 1 0 -0.757812 -1.803681 2.385962 11 6 0 1.176687 2.023895 1.004186 12 1 0 0.731438 2.599523 1.802164 13 1 0 1.951470 2.560973 0.478095 14 6 0 2.362870 0.443269 -1.222000 15 1 0 2.783163 1.437027 -1.146487 16 1 0 2.792284 -0.138484 -2.025125 17 8 0 -0.812698 -0.795885 -1.211631 18 16 0 -1.611890 0.158440 -0.424039 19 8 0 -1.858679 1.548885 -0.627412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2869116 1.1041613 0.9428713 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5971873543 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.011170 -0.004990 0.002624 Ang= -1.43 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) = 0.957315856704E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000540540 -0.000118875 0.000253480 2 6 -0.000940319 0.000106763 -0.000368185 3 6 0.000245780 -0.000071382 0.000121525 4 6 0.000036292 0.000299157 -0.000108463 5 6 -0.000052180 0.000502998 -0.000176701 6 6 -0.000159142 -0.000030835 -0.000143071 7 1 -0.000089609 -0.000003729 -0.000033901 8 1 -0.000012354 0.000112928 -0.000089111 9 1 -0.000116717 -0.000035381 -0.000114097 10 1 -0.000036954 -0.000003634 -0.000049323 11 6 -0.000009519 -0.000001214 -0.000069697 12 1 0.000014447 -0.000004349 0.000002625 13 1 0.000002183 -0.000009787 0.000007311 14 6 0.000124164 -0.000016763 0.000186375 15 1 0.000005087 -0.000005305 0.000009468 16 1 0.000000317 -0.000003951 0.000001700 17 8 0.000379407 -0.000123053 0.000124359 18 16 -0.000489668 -0.000399117 -0.000090063 19 8 0.000558246 -0.000194469 0.000535771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940319 RMS 0.000238937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002111848 RMS 0.000394914 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03878 -0.00192 0.00796 0.01050 0.01245 Eigenvalues --- 0.01688 0.01792 0.01922 0.01997 0.02076 Eigenvalues --- 0.02390 0.02874 0.03583 0.04289 0.04438 Eigenvalues --- 0.04562 0.06387 0.07665 0.07960 0.08541 Eigenvalues --- 0.08595 0.10172 0.10471 0.10693 0.10812 Eigenvalues --- 0.10925 0.13589 0.14053 0.14923 0.15502 Eigenvalues --- 0.17843 0.18322 0.26049 0.26360 0.26853 Eigenvalues --- 0.26899 0.27264 0.27935 0.27991 0.28052 Eigenvalues --- 0.30387 0.37041 0.37544 0.39265 0.45851 Eigenvalues --- 0.50163 0.58644 0.59345 0.70131 0.75513 Eigenvalues --- 0.77009 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D30 D37 1 -0.74614 0.24493 -0.21770 0.20612 -0.19461 D1 D4 R18 D11 R2 1 0.18191 0.15908 0.15451 -0.13896 -0.12437 RFO step: Lambda0=2.005194002D-05 Lambda=-1.92472518D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13775231 RMS(Int)= 0.01193657 Iteration 2 RMS(Cart)= 0.02117870 RMS(Int)= 0.00107054 Iteration 3 RMS(Cart)= 0.00026481 RMS(Int)= 0.00106006 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00106006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63401 -0.00013 0.00000 -0.00645 -0.00623 2.62777 R2 2.66218 0.00026 0.00000 0.00729 0.00834 2.67052 R3 2.04942 0.00000 0.00000 0.00138 0.00138 2.05080 R4 2.81128 0.00025 0.00000 -0.00345 -0.00423 2.80705 R5 2.06320 0.00002 0.00000 0.00023 0.00023 2.06343 R6 3.61601 -0.00077 0.00000 0.09151 0.09151 3.70752 R7 2.81012 -0.00023 0.00000 -0.00280 -0.00384 2.80628 R8 2.53234 -0.00004 0.00000 0.00221 0.00221 2.53455 R9 2.79603 -0.00013 0.00000 0.00010 -0.00003 2.79600 R10 2.53475 -0.00003 0.00000 -0.00104 -0.00104 2.53371 R11 2.62321 0.00046 0.00000 -0.00062 0.00019 2.62340 R12 2.06073 -0.00003 0.00000 0.00096 0.00096 2.06168 R13 2.06051 -0.00002 0.00000 -0.00018 -0.00018 2.06033 R14 2.04087 -0.00001 0.00000 -0.00017 -0.00017 2.04070 R15 2.04013 -0.00001 0.00000 -0.00005 -0.00005 2.04008 R16 2.04397 0.00000 0.00000 0.00016 0.00016 2.04413 R17 2.04217 0.00000 0.00000 0.00020 0.00020 2.04237 R18 2.78358 -0.00015 0.00000 -0.00118 -0.00118 2.78240 R19 2.69616 -0.00041 0.00000 0.00071 0.00071 2.69687 A1 2.05985 -0.00046 0.00000 0.00319 0.00173 2.06158 A2 2.10985 0.00022 0.00000 -0.00100 -0.00042 2.10943 A3 2.10274 0.00021 0.00000 -0.00533 -0.00465 2.09810 A4 2.09031 0.00004 0.00000 0.02956 0.02621 2.11651 A5 2.10799 0.00038 0.00000 -0.00121 -0.00053 2.10746 A6 1.67261 -0.00088 0.00000 -0.02827 -0.02752 1.64509 A7 2.04613 -0.00041 0.00000 -0.01118 -0.01047 2.03566 A8 1.62426 0.00045 0.00000 -0.04216 -0.04172 1.58254 A9 1.67452 0.00042 0.00000 0.01262 0.01224 1.68676 A10 2.00929 0.00034 0.00000 0.00579 -0.00011 2.00918 A11 2.10740 -0.00010 0.00000 0.00102 0.00254 2.10994 A12 2.16649 -0.00025 0.00000 -0.00663 -0.00505 2.16144 A13 2.01161 -0.00029 0.00000 -0.00255 -0.00681 2.00480 A14 2.15302 0.00008 0.00000 0.00507 0.00719 2.16021 A15 2.11843 0.00022 0.00000 -0.00259 -0.00047 2.11795 A16 2.08472 -0.00002 0.00000 -0.00686 -0.00903 2.07569 A17 2.02851 0.00004 0.00000 0.00320 0.00429 2.03280 A18 2.10114 -0.00001 0.00000 0.00535 0.00640 2.10753 A19 2.08795 0.00025 0.00000 -0.00121 -0.00207 2.08588 A20 2.08516 -0.00015 0.00000 -0.00341 -0.00296 2.08220 A21 2.10307 -0.00011 0.00000 0.00390 0.00434 2.10740 A22 2.15201 0.00001 0.00000 -0.00042 -0.00043 2.15159 A23 2.15887 -0.00001 0.00000 -0.00014 -0.00015 2.15872 A24 1.97227 0.00000 0.00000 0.00061 0.00060 1.97287 A25 2.15397 0.00000 0.00000 0.00013 0.00013 2.15410 A26 2.15552 0.00000 0.00000 -0.00064 -0.00065 2.15488 A27 1.97369 0.00000 0.00000 0.00052 0.00052 1.97421 A28 2.09524 -0.00211 0.00000 -0.02313 -0.02313 2.07211 A29 2.27710 0.00036 0.00000 -0.00230 -0.00230 2.27479 D1 0.52452 0.00018 0.00000 -0.06314 -0.06408 0.46044 D2 -2.92069 0.00014 0.00000 0.00050 0.00027 -2.92042 D3 -1.16688 0.00017 0.00000 -0.00249 -0.00249 -1.16937 D4 -2.77325 -0.00004 0.00000 -0.08627 -0.08700 -2.86025 D5 0.06473 -0.00008 0.00000 -0.02263 -0.02266 0.04208 D6 1.81854 -0.00006 0.00000 -0.02561 -0.02541 1.79313 D7 -0.02348 -0.00020 0.00000 -0.02836 -0.02850 -0.05198 D8 2.99183 -0.00021 0.00000 -0.03445 -0.03428 2.95755 D9 -3.00957 0.00001 0.00000 -0.00573 -0.00612 -3.01569 D10 0.00575 0.00001 0.00000 -0.01182 -0.01190 -0.00616 D11 -0.48559 -0.00018 0.00000 0.17942 0.17975 -0.30584 D12 2.65342 -0.00007 0.00000 0.25649 0.25713 2.91056 D13 2.94906 -0.00027 0.00000 0.11661 0.11656 3.06562 D14 -0.19511 -0.00016 0.00000 0.19368 0.19394 -0.00117 D15 1.23361 -0.00093 0.00000 0.12603 0.12546 1.35906 D16 -1.91056 -0.00081 0.00000 0.20310 0.20284 -1.70772 D17 1.13347 -0.00086 0.00000 -0.02548 -0.02615 1.10732 D18 -0.96696 -0.00087 0.00000 -0.04565 -0.04498 -1.01194 D19 -3.02290 -0.00056 0.00000 -0.02965 -0.02965 -3.05256 D20 -0.02130 -0.00015 0.00000 -0.19655 -0.19620 -0.21750 D21 3.10329 -0.00001 0.00000 -0.20169 -0.20158 2.90171 D22 3.12296 -0.00026 0.00000 -0.27658 -0.27617 2.84680 D23 -0.03562 -0.00012 0.00000 -0.28172 -0.28155 -0.31717 D24 -3.13096 -0.00005 0.00000 -0.06069 -0.06072 3.09150 D25 0.01334 -0.00006 0.00000 -0.06400 -0.06403 -0.05070 D26 0.00782 0.00007 0.00000 0.02363 0.02366 0.03148 D27 -3.13107 0.00006 0.00000 0.02031 0.02035 -3.11073 D28 0.50317 0.00012 0.00000 0.11444 0.11415 0.61732 D29 -3.02661 0.00014 0.00000 0.12030 0.12016 -2.90645 D30 -2.62180 -0.00001 0.00000 0.11939 0.11931 -2.50250 D31 0.13161 0.00000 0.00000 0.12525 0.12532 0.25693 D32 3.13855 -0.00006 0.00000 -0.00791 -0.00775 3.13080 D33 0.00606 -0.00008 0.00000 -0.01432 -0.01415 -0.00809 D34 -0.02105 0.00008 0.00000 -0.01336 -0.01352 -0.03457 D35 3.12965 0.00006 0.00000 -0.01976 -0.01992 3.10972 D36 -0.49952 -0.00005 0.00000 0.00590 0.00633 -0.49319 D37 2.76967 -0.00004 0.00000 0.01260 0.01274 2.78241 D38 3.04663 -0.00008 0.00000 0.00043 0.00073 3.04736 D39 0.03264 -0.00007 0.00000 0.00714 0.00714 0.03978 D40 1.85552 -0.00138 0.00000 -0.15557 -0.15557 1.69995 Item Value Threshold Converged? Maximum Force 0.002112 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.516637 0.001800 NO RMS Displacement 0.153253 0.001200 NO Predicted change in Energy=-5.915841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580205 -2.015339 0.611535 2 6 0 1.105940 -1.329589 -0.477960 3 6 0 1.411537 0.122017 -0.400856 4 6 0 0.759483 0.844766 0.720635 5 6 0 -0.309388 0.088942 1.410121 6 6 0 -0.171878 -1.284451 1.558770 7 1 0 0.599221 -3.099771 0.648669 8 1 0 1.512749 -1.870634 -1.334738 9 1 0 -0.955969 0.660355 2.077723 10 1 0 -0.735860 -1.821752 2.321618 11 6 0 1.109526 2.076851 1.117025 12 1 0 0.623308 2.598980 1.927666 13 1 0 1.901961 2.650275 0.660197 14 6 0 2.152783 0.720740 -1.344771 15 1 0 2.362637 1.781860 -1.353478 16 1 0 2.601860 0.192627 -2.173926 17 8 0 -0.648305 -0.941979 -1.266361 18 16 0 -1.588495 -0.091816 -0.517248 19 8 0 -1.863090 1.304057 -0.630453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390558 0.000000 3 C 2.506858 1.485427 0.000000 4 C 2.867794 2.506887 1.485020 0.000000 5 C 2.420147 2.753222 2.498463 1.479577 0.000000 6 C 1.413180 2.404813 2.885392 2.470520 1.388241 7 H 1.085234 2.158611 3.484433 3.948447 3.401950 8 H 2.162998 1.091921 2.202961 3.487889 3.833324 9 H 3.415973 3.839643 3.469618 2.195101 1.090996 10 H 2.166537 3.387047 3.975099 3.451016 2.159503 11 C 4.157128 3.761359 2.493301 1.340779 2.459879 12 H 4.798541 4.631806 3.489795 2.133714 2.727282 13 H 4.849470 4.215254 2.785397 2.137468 3.465960 14 C 3.712986 2.459896 1.341227 2.494508 3.748451 15 H 4.632176 3.467987 2.137091 2.783916 4.200377 16 H 4.089132 2.726026 2.136734 3.492581 4.618605 17 O 2.487535 1.961935 2.474699 3.020344 2.888116 18 S 3.110844 2.965401 3.009895 2.814701 2.320245 19 O 4.304720 3.971711 3.489000 2.985679 2.838034 6 7 8 9 10 6 C 0.000000 7 H 2.172156 0.000000 8 H 3.399113 2.505836 0.000000 9 H 2.160182 4.312698 4.913794 0.000000 10 H 1.090277 2.492896 4.292735 2.503755 0.000000 11 C 3.624291 5.222756 4.664373 2.682474 4.478347 12 H 3.981136 5.840563 5.604627 2.504974 4.641703 13 H 4.537655 5.895786 4.956800 3.759910 5.451371 14 C 4.225564 4.580792 2.669262 4.624008 5.315160 15 H 4.930235 5.563141 3.750116 4.903473 6.007747 16 H 4.879385 4.776766 2.479404 5.563581 5.950463 17 O 2.885417 3.143202 2.353132 3.720891 3.695302 18 S 2.781911 3.897852 3.667452 2.774837 3.432029 19 O 3.788571 5.205077 4.687321 2.927701 4.444778 11 12 13 14 15 11 C 0.000000 12 H 1.079892 0.000000 13 H 1.079565 1.801129 0.000000 14 C 2.997977 4.071355 2.793907 0.000000 15 H 2.785802 3.802480 2.240815 1.081707 0.000000 16 H 4.075257 5.150560 3.816037 1.080773 1.804446 17 O 4.228928 4.935301 4.808302 3.258354 4.061115 18 S 3.827961 4.255592 4.592246 3.916912 4.452122 19 O 3.533743 3.795125 4.201629 4.120406 4.313680 16 17 18 19 16 H 0.000000 17 O 3.560137 0.000000 18 S 4.514927 1.472381 0.000000 19 O 4.853181 2.631494 1.427123 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154015 -2.039506 0.695772 2 6 0 0.531348 -1.615582 -0.437461 3 6 0 1.330971 -0.363758 -0.431624 4 6 0 1.024220 0.575005 0.677389 5 6 0 -0.211089 0.265651 1.430688 6 6 0 -0.559027 -1.062894 1.633468 7 1 0 -0.515990 -3.059244 0.778485 8 1 0 0.684193 -2.290128 -1.282397 9 1 0 -0.585700 1.047737 2.092717 10 1 0 -1.242166 -1.344010 2.435340 11 6 0 1.802100 1.615155 1.010073 12 1 0 1.566339 2.298703 1.812161 13 1 0 2.724890 1.858311 0.505303 14 6 0 2.193591 -0.093062 -1.422332 15 1 0 2.762623 0.824901 -1.482633 16 1 0 2.391711 -0.769632 -2.241522 17 8 0 -1.007060 -0.656740 -1.187868 18 16 0 -1.554650 0.492052 -0.447376 19 8 0 -1.325452 1.891051 -0.611542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2740236 1.1111184 0.9734348 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 350.3238748477 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991433 0.021435 -0.014317 0.128048 Ang= 15.01 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) = 0.112870403024E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001904178 0.001149440 -0.002843253 2 6 0.001631590 -0.002261888 0.002660228 3 6 -0.001530709 0.000106612 -0.002180151 4 6 -0.001434250 0.001214239 -0.000373527 5 6 0.001705464 -0.007081000 0.005277920 6 6 0.000034406 0.003549701 0.000496061 7 1 0.000564668 0.000304007 0.000348981 8 1 -0.000512348 -0.000336501 0.000031101 9 1 0.000330705 0.000175566 -0.000090495 10 1 0.000146939 0.000115930 0.000135857 11 6 0.000212705 -0.000506251 -0.000507051 12 1 -0.000084872 0.000003687 -0.000044258 13 1 -0.000058395 -0.000164511 -0.000040363 14 6 0.001780378 -0.000237262 0.001926899 15 1 0.000019787 -0.000081968 0.000221295 16 1 -0.000163061 -0.000019717 -0.000079401 17 8 -0.005715919 0.002161993 0.000372980 18 16 0.004540868 0.000473023 -0.001542813 19 8 -0.003372133 0.001434899 -0.003770009 ------------------------------------------------------------------- Cartesian Forces: Max 0.007081000 RMS 0.002006610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016516313 RMS 0.002978581 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04146 0.00100 0.00798 0.01053 0.01274 Eigenvalues --- 0.01689 0.01804 0.01923 0.01998 0.02074 Eigenvalues --- 0.02406 0.02874 0.03892 0.04376 0.04458 Eigenvalues --- 0.04572 0.06395 0.07668 0.08002 0.08541 Eigenvalues --- 0.08595 0.10183 0.10465 0.10692 0.10812 Eigenvalues --- 0.10927 0.13603 0.14060 0.14831 0.15404 Eigenvalues --- 0.17850 0.18464 0.26031 0.26359 0.26853 Eigenvalues --- 0.26898 0.27244 0.27935 0.27994 0.28054 Eigenvalues --- 0.30693 0.37020 0.37552 0.39171 0.45838 Eigenvalues --- 0.50171 0.58644 0.59557 0.70178 0.75495 Eigenvalues --- 0.77008 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 D11 1 -0.74817 -0.20788 0.19674 0.19574 -0.19221 D37 D4 D12 D30 R18 1 -0.18730 0.17995 -0.17705 0.15432 0.15286 RFO step: Lambda0=1.356902806D-03 Lambda=-4.03083601D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06569068 RMS(Int)= 0.00274382 Iteration 2 RMS(Cart)= 0.00395353 RMS(Int)= 0.00023595 Iteration 3 RMS(Cart)= 0.00002569 RMS(Int)= 0.00023541 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62777 -0.00161 0.00000 0.00913 0.00907 2.63684 R2 2.67052 -0.00034 0.00000 -0.01073 -0.01057 2.65995 R3 2.05080 -0.00028 0.00000 -0.00110 -0.00110 2.04970 R4 2.80705 -0.00080 0.00000 0.00519 0.00503 2.81208 R5 2.06343 -0.00005 0.00000 0.00025 0.00025 2.06369 R6 3.70752 0.00685 0.00000 -0.10358 -0.10358 3.60394 R7 2.80628 0.00201 0.00000 0.00503 0.00489 2.81117 R8 2.53455 -0.00070 0.00000 -0.00245 -0.00245 2.53211 R9 2.79600 0.00165 0.00000 0.00133 0.00136 2.79735 R10 2.53371 -0.00077 0.00000 -0.00035 -0.00035 2.53336 R11 2.62340 -0.00576 0.00000 0.00167 0.00187 2.62527 R12 2.06168 -0.00016 0.00000 -0.00180 -0.00180 2.05989 R13 2.06033 -0.00004 0.00000 -0.00004 -0.00004 2.06028 R14 2.04070 0.00001 0.00000 -0.00017 -0.00017 2.04053 R15 2.04008 -0.00011 0.00000 -0.00022 -0.00022 2.03986 R16 2.04413 -0.00008 0.00000 0.00017 0.00017 2.04430 R17 2.04237 0.00000 0.00000 0.00011 0.00011 2.04247 R18 2.78240 -0.00235 0.00000 0.00494 0.00494 2.78734 R19 2.69687 0.00235 0.00000 0.00051 0.00051 2.69738 A1 2.06158 0.00349 0.00000 0.00056 0.00007 2.06165 A2 2.10943 -0.00166 0.00000 -0.00246 -0.00224 2.10719 A3 2.09810 -0.00160 0.00000 0.00352 0.00373 2.10183 A4 2.11651 -0.00163 0.00000 -0.01755 -0.01871 2.09780 A5 2.10746 -0.00194 0.00000 -0.00478 -0.00502 2.10245 A6 1.64509 0.00667 0.00000 0.02744 0.02771 1.67280 A7 2.03566 0.00314 0.00000 0.00967 0.00932 2.04498 A8 1.58254 -0.00105 0.00000 0.02435 0.02468 1.60722 A9 1.68676 -0.00400 0.00000 0.00202 0.00189 1.68866 A10 2.00918 -0.00190 0.00000 -0.00278 -0.00384 2.00535 A11 2.10994 0.00149 0.00000 0.00276 0.00291 2.11286 A12 2.16144 0.00051 0.00000 0.00279 0.00296 2.16440 A13 2.00480 0.00205 0.00000 0.00446 0.00388 2.00868 A14 2.16021 -0.00169 0.00000 -0.00697 -0.00672 2.15349 A15 2.11795 -0.00040 0.00000 0.00226 0.00250 2.12045 A16 2.07569 -0.00068 0.00000 -0.00518 -0.00560 2.07009 A17 2.03280 0.00003 0.00000 -0.00190 -0.00184 2.03096 A18 2.10753 0.00073 0.00000 -0.00088 -0.00080 2.10674 A19 2.08588 -0.00087 0.00000 -0.00106 -0.00126 2.08462 A20 2.08220 0.00056 0.00000 0.00451 0.00461 2.08681 A21 2.10740 0.00033 0.00000 -0.00313 -0.00303 2.10437 A22 2.15159 0.00004 0.00000 0.00051 0.00051 2.15210 A23 2.15872 -0.00016 0.00000 -0.00036 -0.00036 2.15836 A24 1.97287 0.00012 0.00000 -0.00016 -0.00016 1.97271 A25 2.15410 -0.00019 0.00000 -0.00092 -0.00092 2.15318 A26 2.15488 0.00004 0.00000 0.00030 0.00030 2.15517 A27 1.97421 0.00015 0.00000 0.00063 0.00063 1.97484 A28 2.07211 0.01652 0.00000 0.01512 0.01512 2.08723 A29 2.27479 -0.00162 0.00000 -0.00083 -0.00083 2.27397 D1 0.46044 0.00037 0.00000 0.05787 0.05764 0.51807 D2 -2.92042 -0.00135 0.00000 -0.00410 -0.00382 -2.92424 D3 -1.16937 -0.00230 0.00000 0.01437 0.01455 -1.15481 D4 -2.86025 0.00160 0.00000 0.06844 0.06812 -2.79213 D5 0.04208 -0.00012 0.00000 0.00647 0.00666 0.04874 D6 1.79313 -0.00107 0.00000 0.02494 0.02504 1.81817 D7 -0.05198 0.00058 0.00000 0.00392 0.00389 -0.04809 D8 2.95755 0.00081 0.00000 0.00648 0.00643 2.96397 D9 -3.01569 -0.00064 0.00000 -0.00594 -0.00593 -3.02161 D10 -0.00616 -0.00041 0.00000 -0.00339 -0.00339 -0.00955 D11 -0.30584 -0.00094 0.00000 -0.09428 -0.09399 -0.39983 D12 2.91056 -0.00235 0.00000 -0.13394 -0.13365 2.77690 D13 3.06562 0.00135 0.00000 -0.03304 -0.03277 3.03285 D14 -0.00117 -0.00005 0.00000 -0.07270 -0.07244 -0.07361 D15 1.35906 0.00612 0.00000 -0.04845 -0.04855 1.31051 D16 -1.70772 0.00471 0.00000 -0.08811 -0.08822 -1.79594 D17 1.10732 0.00526 0.00000 0.05390 0.05388 1.16120 D18 -1.01194 0.00660 0.00000 0.06761 0.06758 -0.94436 D19 -3.05256 0.00386 0.00000 0.05437 0.05442 -2.99814 D20 -0.21750 0.00230 0.00000 0.07078 0.07098 -0.14652 D21 2.90171 0.00068 0.00000 0.05759 0.05769 2.95940 D22 2.84680 0.00379 0.00000 0.11175 0.11196 2.95875 D23 -0.31717 0.00218 0.00000 0.09856 0.09867 -0.21851 D24 3.09150 0.00085 0.00000 0.02897 0.02903 3.12053 D25 -0.05070 0.00087 0.00000 0.03132 0.03137 -0.01932 D26 0.03148 -0.00059 0.00000 -0.01403 -0.01408 0.01740 D27 -3.11073 -0.00057 0.00000 -0.01168 -0.01173 -3.12246 D28 0.61732 -0.00135 0.00000 -0.01496 -0.01510 0.60222 D29 -2.90645 -0.00096 0.00000 -0.03678 -0.03691 -2.94336 D30 -2.50250 0.00024 0.00000 -0.00199 -0.00195 -2.50445 D31 0.25693 0.00062 0.00000 -0.02381 -0.02376 0.23316 D32 3.13080 0.00077 0.00000 0.01090 0.01095 -3.14143 D33 -0.00809 0.00084 0.00000 0.01384 0.01389 0.00580 D34 -0.03457 -0.00092 0.00000 -0.00310 -0.00316 -0.03772 D35 3.10972 -0.00084 0.00000 -0.00016 -0.00022 3.10951 D36 -0.49319 0.00040 0.00000 -0.02561 -0.02568 -0.51888 D37 2.78241 0.00015 0.00000 -0.02880 -0.02884 2.75357 D38 3.04736 0.00018 0.00000 -0.00255 -0.00260 3.04476 D39 0.03978 -0.00007 0.00000 -0.00574 -0.00575 0.03403 D40 1.69995 0.00959 0.00000 0.13189 0.13189 1.83184 Item Value Threshold Converged? Maximum Force 0.016516 0.000450 NO RMS Force 0.002979 0.000300 NO Maximum Displacement 0.232962 0.001800 NO RMS Displacement 0.065173 0.001200 NO Predicted change in Energy=-1.513339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584139 -2.017877 0.599243 2 6 0 1.045079 -1.322608 -0.519307 3 6 0 1.390937 0.120837 -0.413206 4 6 0 0.735429 0.840890 0.711429 5 6 0 -0.303029 0.069068 1.430572 6 6 0 -0.130662 -1.301563 1.577635 7 1 0 0.634168 -3.100673 0.638289 8 1 0 1.421329 -1.862780 -1.390649 9 1 0 -0.927668 0.629355 2.126348 10 1 0 -0.643412 -1.842736 2.373170 11 6 0 1.073837 2.081567 1.090107 12 1 0 0.597237 2.602992 1.906773 13 1 0 1.844944 2.664454 0.609642 14 6 0 2.201556 0.704891 -1.306065 15 1 0 2.462446 1.754317 -1.275668 16 1 0 2.659899 0.176798 -2.130223 17 8 0 -0.681089 -0.928510 -1.227934 18 16 0 -1.580301 -0.019765 -0.492260 19 8 0 -1.936614 1.337481 -0.753731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395357 0.000000 3 C 2.500015 1.488089 0.000000 4 C 2.864965 2.508250 1.487606 0.000000 5 C 2.415267 2.748851 2.504340 1.480294 0.000000 6 C 1.407585 2.404158 2.881307 2.467900 1.389233 7 H 1.084654 2.161110 3.472243 3.943542 3.399016 8 H 2.164397 1.092056 2.211573 3.492710 3.829456 9 H 3.409611 3.834238 3.476184 2.193771 1.090046 10 H 2.164341 3.389389 3.969645 3.444478 2.158552 11 C 4.157667 3.765561 2.490977 1.340596 2.462079 12 H 4.802316 4.636460 3.489034 2.133764 2.730938 13 H 4.849120 4.220305 2.778908 2.137001 3.467528 14 C 3.695904 2.463164 1.339933 2.497660 3.763828 15 H 4.612242 3.471091 2.135469 2.786663 4.220385 16 H 4.071285 2.729636 2.135777 3.495652 4.633552 17 O 2.475096 1.907123 2.461341 2.983023 2.864567 18 S 3.141438 2.930998 2.975614 2.748127 2.310108 19 O 4.409441 4.002689 3.559323 3.087574 3.008097 6 7 8 9 10 6 C 0.000000 7 H 2.168901 0.000000 8 H 3.396226 2.503716 0.000000 9 H 2.159803 4.308916 4.908950 0.000000 10 H 1.090255 2.494880 4.293005 2.500592 0.000000 11 C 3.624096 5.220447 4.672556 2.681182 4.471616 12 H 3.985439 5.843134 5.612063 2.503755 4.639099 13 H 4.535342 5.890967 4.967541 3.758910 5.442124 14 C 4.216731 4.551872 2.684929 4.645342 5.302925 15 H 4.919751 5.529625 3.765705 4.932760 5.991591 16 H 4.870420 4.744477 2.498180 5.585144 5.938933 17 O 2.883288 3.151346 2.306404 3.706609 3.715532 18 S 2.833536 3.959041 3.635050 2.775679 3.523021 19 O 3.957434 5.314495 4.682213 3.132773 4.643669 11 12 13 14 15 11 C 0.000000 12 H 1.079803 0.000000 13 H 1.079449 1.800861 0.000000 14 C 2.984732 4.061891 2.763511 0.000000 15 H 2.762647 3.785127 2.182671 1.081796 0.000000 16 H 4.063774 5.141821 3.789385 1.080831 1.804942 17 O 4.184931 4.892035 4.760979 3.314173 4.132995 18 S 3.736835 4.168440 4.489046 3.935715 4.483849 19 O 3.607800 3.885897 4.233182 4.222522 4.449483 16 17 18 19 16 H 0.000000 17 O 3.632909 0.000000 18 S 4.549819 1.474997 0.000000 19 O 4.936582 2.633615 1.427391 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146523 -2.106391 0.525900 2 6 0 0.684669 -1.482690 -0.600340 3 6 0 1.345529 -0.155146 -0.476648 4 6 0 0.930092 0.643331 0.707758 5 6 0 -0.210091 0.087545 1.470880 6 6 0 -0.335827 -1.292561 1.568165 7 1 0 -0.041093 -3.174681 0.531397 8 1 0 0.882274 -2.055349 -1.508966 9 1 0 -0.655160 0.741286 2.221037 10 1 0 -0.908919 -1.741322 2.379852 11 6 0 1.554590 1.763500 1.098172 12 1 0 1.252015 2.342040 1.958239 13 1 0 2.406442 2.183506 0.585189 14 6 0 2.212563 0.274470 -1.403525 15 1 0 2.699551 1.239510 -1.360835 16 1 0 2.495462 -0.306277 -2.270069 17 8 0 -0.949834 -0.692452 -1.184328 18 16 0 -1.583220 0.359296 -0.366855 19 8 0 -1.646084 1.771227 -0.566714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2672988 1.1074289 0.9636827 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8171544165 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997109 -0.037693 -0.006206 -0.065684 Ang= -8.72 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) = 0.993289367625E-02 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215809 -0.000398045 0.000332601 2 6 -0.000857276 0.000441916 -0.000708958 3 6 -0.000658316 -0.000081953 -0.000030434 4 6 0.000512342 0.000415792 -0.000158830 5 6 -0.000699395 0.001168001 -0.001132013 6 6 -0.000240573 -0.000666589 -0.000489417 7 1 0.000233967 -0.000023134 0.000092620 8 1 -0.000322557 0.000283210 -0.000276749 9 1 0.000186478 -0.000095468 0.000271620 10 1 0.000167715 0.000028661 0.000094692 11 6 -0.000352392 0.000188269 -0.000390994 12 1 0.000015139 -0.000010248 0.000037678 13 1 -0.000037721 0.000044711 -0.000035767 14 6 0.000999227 -0.000189507 0.000752496 15 1 0.000038898 -0.000023171 -0.000007992 16 1 -0.000028530 0.000019778 -0.000022854 17 8 0.001297936 -0.000456620 0.000226238 18 16 -0.000950648 -0.000436747 0.000751407 19 8 0.000911515 -0.000208856 0.000694657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297936 RMS 0.000493658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004331183 RMS 0.000777944 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05284 0.00096 0.00797 0.01054 0.01265 Eigenvalues --- 0.01690 0.01821 0.01925 0.01999 0.02087 Eigenvalues --- 0.02399 0.02876 0.04079 0.04425 0.04545 Eigenvalues --- 0.04942 0.06425 0.07664 0.08037 0.08541 Eigenvalues --- 0.08595 0.10193 0.10452 0.10693 0.10811 Eigenvalues --- 0.10914 0.13599 0.14173 0.14905 0.15444 Eigenvalues --- 0.17889 0.18990 0.26045 0.26365 0.26853 Eigenvalues --- 0.26899 0.27261 0.27935 0.27998 0.28060 Eigenvalues --- 0.31188 0.37037 0.37553 0.39295 0.45895 Eigenvalues --- 0.50201 0.58682 0.59911 0.70300 0.75505 Eigenvalues --- 0.77014 Eigenvectors required to have negative eigenvalues: R6 D36 D11 D12 D1 1 -0.73401 -0.20445 -0.20032 -0.19945 0.19805 D4 D37 D28 D30 R18 1 0.18814 -0.18701 0.18643 0.15445 0.15254 RFO step: Lambda0=1.420225932D-04 Lambda=-1.08844993D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14830595 RMS(Int)= 0.00705837 Iteration 2 RMS(Cart)= 0.01166993 RMS(Int)= 0.00093872 Iteration 3 RMS(Cart)= 0.00008112 RMS(Int)= 0.00093754 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00093754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63684 -0.00004 0.00000 -0.01709 -0.01652 2.62032 R2 2.65995 0.00011 0.00000 0.01608 0.01687 2.67682 R3 2.04970 0.00004 0.00000 -0.00004 -0.00004 2.04966 R4 2.81208 0.00021 0.00000 -0.00416 -0.00413 2.80795 R5 2.06369 -0.00003 0.00000 -0.00141 -0.00141 2.06228 R6 3.60394 -0.00199 0.00000 0.11332 0.11332 3.71726 R7 2.81117 -0.00069 0.00000 -0.00238 -0.00317 2.80799 R8 2.53211 0.00005 0.00000 0.00127 0.00127 2.53337 R9 2.79735 -0.00009 0.00000 -0.00160 -0.00230 2.79505 R10 2.53336 0.00000 0.00000 0.00174 0.00174 2.53510 R11 2.62527 0.00124 0.00000 -0.01182 -0.01163 2.61364 R12 2.05989 0.00002 0.00000 0.00147 0.00147 2.06136 R13 2.06028 -0.00002 0.00000 0.00023 0.00023 2.06052 R14 2.04053 0.00002 0.00000 0.00072 0.00072 2.04125 R15 2.03986 0.00001 0.00000 0.00054 0.00054 2.04041 R16 2.04430 -0.00001 0.00000 -0.00088 -0.00088 2.04342 R17 2.04247 0.00000 0.00000 -0.00058 -0.00058 2.04189 R18 2.78734 0.00035 0.00000 -0.01909 -0.01909 2.76825 R19 2.69738 -0.00055 0.00000 -0.00425 -0.00425 2.69313 A1 2.06165 -0.00094 0.00000 -0.00132 -0.00207 2.05958 A2 2.10719 0.00046 0.00000 0.00775 0.00813 2.11532 A3 2.10183 0.00045 0.00000 -0.00436 -0.00402 2.09781 A4 2.09780 0.00036 0.00000 -0.00419 -0.00560 2.09220 A5 2.10245 0.00053 0.00000 0.01544 0.01585 2.11829 A6 1.67280 -0.00175 0.00000 -0.01461 -0.01445 1.65835 A7 2.04498 -0.00080 0.00000 -0.00407 -0.00339 2.04160 A8 1.60722 0.00040 0.00000 0.01992 0.01984 1.62706 A9 1.68866 0.00109 0.00000 -0.02986 -0.02978 1.65887 A10 2.00535 0.00065 0.00000 0.01519 0.01104 2.01639 A11 2.11286 -0.00023 0.00000 -0.01063 -0.00930 2.10356 A12 2.16440 -0.00042 0.00000 -0.00271 -0.00138 2.16303 A13 2.00868 -0.00069 0.00000 0.00675 0.00231 2.01099 A14 2.15349 0.00032 0.00000 -0.00065 0.00150 2.15498 A15 2.12045 0.00038 0.00000 -0.00550 -0.00336 2.11709 A16 2.07009 0.00012 0.00000 0.02920 0.02584 2.09593 A17 2.03096 -0.00005 0.00000 -0.00322 -0.00215 2.02881 A18 2.10674 -0.00015 0.00000 -0.00427 -0.00370 2.10304 A19 2.08462 0.00034 0.00000 0.00898 0.00782 2.09244 A20 2.08681 -0.00018 0.00000 -0.00892 -0.00824 2.07857 A21 2.10437 -0.00015 0.00000 0.00046 0.00098 2.10535 A22 2.15210 -0.00002 0.00000 -0.00041 -0.00041 2.15169 A23 2.15836 0.00003 0.00000 0.00063 0.00062 2.15898 A24 1.97271 -0.00001 0.00000 -0.00025 -0.00026 1.97245 A25 2.15318 0.00004 0.00000 0.00172 0.00172 2.15490 A26 2.15517 -0.00001 0.00000 0.00026 0.00026 2.15543 A27 1.97484 -0.00003 0.00000 -0.00199 -0.00199 1.97285 A28 2.08723 -0.00433 0.00000 0.00474 0.00474 2.09196 A29 2.27397 0.00007 0.00000 0.01070 0.01070 2.28467 D1 0.51807 0.00010 0.00000 -0.01479 -0.01542 0.50266 D2 -2.92424 0.00029 0.00000 0.01221 0.01195 -2.91230 D3 -1.15481 0.00061 0.00000 -0.02869 -0.02911 -1.18392 D4 -2.79213 -0.00004 0.00000 -0.00143 -0.00155 -2.79368 D5 0.04874 0.00015 0.00000 0.02558 0.02581 0.07455 D6 1.81817 0.00047 0.00000 -0.01532 -0.01524 1.80293 D7 -0.04809 -0.00005 0.00000 0.03469 0.03497 -0.01312 D8 2.96397 -0.00002 0.00000 0.03930 0.04006 3.00404 D9 -3.02161 0.00009 0.00000 0.02015 0.02003 -3.00158 D10 -0.00955 0.00012 0.00000 0.02476 0.02512 0.01558 D11 -0.39983 -0.00030 0.00000 -0.10042 -0.10039 -0.50022 D12 2.77690 -0.00023 0.00000 -0.15673 -0.15669 2.62021 D13 3.03285 -0.00070 0.00000 -0.12986 -0.12985 2.90299 D14 -0.07361 -0.00064 0.00000 -0.18617 -0.18616 -0.25976 D15 1.31051 -0.00205 0.00000 -0.10610 -0.10619 1.20432 D16 -1.79594 -0.00198 0.00000 -0.16241 -0.16249 -1.95843 D17 1.16120 -0.00129 0.00000 -0.06458 -0.06550 1.09570 D18 -0.94436 -0.00152 0.00000 -0.06164 -0.06099 -1.00535 D19 -2.99814 -0.00089 0.00000 -0.05747 -0.05719 -3.05533 D20 -0.14652 -0.00012 0.00000 0.18003 0.17992 0.03340 D21 2.95940 0.00018 0.00000 0.19894 0.19905 -3.12473 D22 2.95875 -0.00019 0.00000 0.23806 0.23821 -3.08622 D23 -0.21851 0.00012 0.00000 0.25697 0.25734 0.03883 D24 3.12053 0.00000 0.00000 0.04712 0.04687 -3.11579 D25 -0.01932 0.00001 0.00000 0.04816 0.04791 0.02858 D26 0.01740 0.00005 0.00000 -0.01485 -0.01460 0.00279 D27 -3.12246 0.00006 0.00000 -0.01381 -0.01356 -3.13602 D28 0.60222 0.00010 0.00000 -0.16625 -0.16598 0.43623 D29 -2.94336 -0.00014 0.00000 -0.11225 -0.11160 -3.05495 D30 -2.50445 -0.00020 0.00000 -0.18487 -0.18477 -2.68921 D31 0.23316 -0.00044 0.00000 -0.13086 -0.13038 0.10278 D32 -3.14143 -0.00012 0.00000 -0.00312 -0.00315 3.13861 D33 0.00580 -0.00010 0.00000 0.00374 0.00372 0.00951 D34 -0.03772 0.00018 0.00000 0.01721 0.01723 -0.02049 D35 3.10951 0.00021 0.00000 0.02407 0.02409 3.13360 D36 -0.51888 -0.00022 0.00000 0.05123 0.05252 -0.46636 D37 2.75357 -0.00024 0.00000 0.04728 0.04803 2.80161 D38 3.04476 0.00001 0.00000 -0.00591 -0.00498 3.03979 D39 0.03403 -0.00002 0.00000 -0.00987 -0.00946 0.02457 D40 1.83184 -0.00211 0.00000 -0.03468 -0.03468 1.79716 Item Value Threshold Converged? Maximum Force 0.004331 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.478929 0.001800 NO RMS Displacement 0.154376 0.001200 NO Predicted change in Energy=-7.211004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562093 -2.032477 0.524904 2 6 0 1.017427 -1.314534 -0.570508 3 6 0 1.418523 0.107059 -0.408941 4 6 0 0.725981 0.848461 0.676733 5 6 0 -0.233583 0.051451 1.471515 6 6 0 -0.086154 -1.320642 1.563928 7 1 0 0.566840 -3.117096 0.527224 8 1 0 1.329509 -1.815682 -1.488339 9 1 0 -0.812739 0.597448 2.217410 10 1 0 -0.565052 -1.877784 2.369641 11 6 0 0.951442 2.142454 0.949537 12 1 0 0.444244 2.679171 1.737880 13 1 0 1.647631 2.758129 0.399904 14 6 0 2.364960 0.640974 -1.194056 15 1 0 2.709452 1.661884 -1.102714 16 1 0 2.860603 0.096652 -1.984992 17 8 0 -0.776786 -0.849087 -1.228987 18 16 0 -1.664708 -0.024657 -0.405682 19 8 0 -2.011458 1.354416 -0.500293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386615 0.000000 3 C 2.486595 1.485903 0.000000 4 C 2.889587 2.513782 1.485927 0.000000 5 C 2.423206 2.756955 2.503729 1.479076 0.000000 6 C 1.416511 2.402863 2.862620 2.480259 1.383081 7 H 1.084632 2.158072 3.463661 3.971564 3.401772 8 H 2.165427 1.091310 2.206798 3.485605 3.832777 9 H 3.416320 3.844174 3.480909 2.191883 1.090822 10 H 2.167358 3.386144 3.949011 3.459063 2.153706 11 C 4.214494 3.776991 2.491277 1.341519 2.459480 12 H 4.866706 4.648320 3.489100 2.134692 2.726777 13 H 4.913646 4.233844 2.781167 2.138435 3.466039 14 C 3.654106 2.455334 1.340602 2.495827 3.768983 15 H 4.572592 3.464860 2.136657 2.786081 4.228665 16 H 4.014464 2.718365 2.136268 3.493795 4.639340 17 O 2.503826 1.967088 2.531022 2.961713 2.898060 18 S 3.139423 2.980738 3.086045 2.765746 2.361733 19 O 4.375527 4.037619 3.650892 3.022408 2.957462 6 7 8 9 10 6 C 0.000000 7 H 2.174490 0.000000 8 H 3.400809 2.517506 0.000000 9 H 2.152680 4.307877 4.913756 0.000000 10 H 1.090378 2.492303 4.298515 2.492247 0.000000 11 C 3.667031 5.290476 4.664013 2.665874 4.525347 12 H 4.038574 5.922620 5.603203 2.478614 4.709951 13 H 4.582285 5.975164 4.958468 3.745036 5.501593 14 C 4.178800 4.507674 2.682148 4.662378 5.256334 15 H 4.880764 5.485084 3.761173 4.956015 5.942128 16 H 4.825654 4.679825 2.499588 5.603965 5.881865 17 O 2.915427 3.167566 2.331962 3.737835 3.748757 18 S 2.837389 3.925978 3.653115 2.827275 3.513651 19 O 3.888925 5.262873 4.710394 3.065263 4.558040 11 12 13 14 15 11 C 0.000000 12 H 1.080185 0.000000 13 H 1.079737 1.801265 0.000000 14 C 2.974469 4.054583 2.745471 0.000000 15 H 2.744683 3.772932 2.141746 1.081331 0.000000 16 H 4.054832 5.134975 3.773921 1.080522 1.803111 17 O 4.084367 4.768839 4.641453 3.477365 4.298230 18 S 3.657490 4.043913 4.400507 4.159666 4.739574 19 O 3.391428 3.576992 4.021157 4.488134 4.769114 16 17 18 19 16 H 0.000000 17 O 3.833610 0.000000 18 S 4.794516 1.464897 0.000000 19 O 5.246264 2.628847 1.425142 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378602 -2.043604 0.611643 2 6 0 0.921716 -1.410618 -0.496082 3 6 0 1.438277 -0.022569 -0.376111 4 6 0 0.783616 0.817042 0.660446 5 6 0 -0.260681 0.135866 1.456128 6 6 0 -0.233254 -1.239014 1.604000 7 1 0 0.290765 -3.123819 0.654622 8 1 0 1.213576 -1.972312 -1.385057 9 1 0 -0.810276 0.757882 2.163895 10 1 0 -0.778624 -1.721414 2.415656 11 6 0 1.111479 2.097255 0.891173 12 1 0 0.631666 2.705655 1.643787 13 1 0 1.871637 2.629797 0.339459 14 6 0 2.446811 0.398143 -1.152690 15 1 0 2.874639 1.389230 -1.089547 16 1 0 2.914535 -0.216959 -1.907946 17 8 0 -0.808610 -0.822217 -1.223537 18 16 0 -1.644001 0.106101 -0.457854 19 8 0 -1.869302 1.504632 -0.613994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3019454 1.0927681 0.9262681 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1746473953 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996759 0.031429 0.029466 -0.067940 Ang= 9.23 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) = 0.939409041177E-02 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001562869 0.001012557 -0.002471675 2 6 0.003615030 -0.002235011 0.003187615 3 6 -0.000145091 0.000219270 -0.000791507 4 6 -0.001443119 -0.000798976 -0.000127730 5 6 0.002700133 -0.003282990 0.003579808 6 6 -0.000612507 0.002906501 0.000699909 7 1 -0.000384344 0.000100757 -0.000112924 8 1 -0.000176070 -0.000277770 0.000173271 9 1 -0.000230068 0.000076193 -0.000434060 10 1 -0.000288470 -0.000058970 -0.000180273 11 6 0.000026577 -0.000025450 -0.000001641 12 1 -0.000041065 0.000004273 -0.000049674 13 1 0.000047176 -0.000076317 0.000046053 14 6 -0.000200506 -0.000017759 -0.000140106 15 1 -0.000004329 -0.000018597 0.000072867 16 1 -0.000031004 -0.000008475 -0.000013907 17 8 -0.005329490 0.002287554 -0.000055956 18 16 0.002655225 -0.000009104 -0.002162598 19 8 -0.001720946 0.000202314 -0.001217473 ------------------------------------------------------------------- Cartesian Forces: Max 0.005329490 RMS 0.001522005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008206962 RMS 0.001551899 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05867 0.00230 0.00772 0.01058 0.01270 Eigenvalues --- 0.01677 0.01846 0.01932 0.01998 0.02138 Eigenvalues --- 0.02469 0.02901 0.04121 0.04413 0.04536 Eigenvalues --- 0.04872 0.06385 0.07689 0.08033 0.08541 Eigenvalues --- 0.08595 0.10214 0.10492 0.10696 0.10817 Eigenvalues --- 0.10945 0.13600 0.14259 0.14943 0.15543 Eigenvalues --- 0.17906 0.19217 0.26059 0.26371 0.26853 Eigenvalues --- 0.26900 0.27281 0.27935 0.28002 0.28069 Eigenvalues --- 0.31708 0.37087 0.37610 0.39385 0.45956 Eigenvalues --- 0.50217 0.58763 0.60176 0.70335 0.75516 Eigenvalues --- 0.77017 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D30 1 -0.76959 0.20651 -0.19519 0.19120 0.17617 D37 D11 D4 R18 D12 1 -0.17286 -0.16518 0.16363 0.16297 -0.14316 RFO step: Lambda0=9.002781172D-04 Lambda=-5.85304474D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02231700 RMS(Int)= 0.00041751 Iteration 2 RMS(Cart)= 0.00047114 RMS(Int)= 0.00006135 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00006135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62032 -0.00158 0.00000 0.01087 0.01088 2.63120 R2 2.67682 0.00081 0.00000 -0.01129 -0.01128 2.66554 R3 2.04966 -0.00010 0.00000 -0.00045 -0.00045 2.04920 R4 2.80795 -0.00053 0.00000 0.00357 0.00361 2.81156 R5 2.06228 -0.00007 0.00000 0.00071 0.00071 2.06298 R6 3.71726 0.00575 0.00000 -0.09519 -0.09519 3.62206 R7 2.80799 0.00107 0.00000 0.00171 0.00170 2.80969 R8 2.53337 -0.00014 0.00000 -0.00112 -0.00112 2.53225 R9 2.79505 0.00014 0.00000 0.00067 0.00063 2.79568 R10 2.53510 -0.00009 0.00000 -0.00026 -0.00026 2.53484 R11 2.61364 -0.00350 0.00000 0.00710 0.00710 2.62074 R12 2.06136 -0.00014 0.00000 -0.00068 -0.00068 2.06068 R13 2.06052 0.00002 0.00000 0.00013 0.00013 2.06065 R14 2.04125 -0.00001 0.00000 -0.00023 -0.00023 2.04102 R15 2.04041 -0.00004 0.00000 -0.00025 -0.00025 2.04016 R16 2.04342 -0.00001 0.00000 0.00036 0.00036 2.04378 R17 2.04189 0.00000 0.00000 0.00016 0.00016 2.04205 R18 2.76825 -0.00236 0.00000 0.01098 0.01098 2.77924 R19 2.69313 0.00070 0.00000 0.00158 0.00158 2.69470 A1 2.05958 0.00169 0.00000 -0.00156 -0.00167 2.05791 A2 2.11532 -0.00081 0.00000 -0.00361 -0.00357 2.11175 A3 2.09781 -0.00082 0.00000 0.00383 0.00385 2.10166 A4 2.09220 -0.00080 0.00000 -0.00666 -0.00689 2.08531 A5 2.11829 -0.00074 0.00000 -0.00557 -0.00576 2.11254 A6 1.65835 0.00314 0.00000 0.01742 0.01745 1.67580 A7 2.04160 0.00142 0.00000 0.00359 0.00339 2.04498 A8 1.62706 -0.00044 0.00000 0.00640 0.00648 1.63354 A9 1.65887 -0.00230 0.00000 0.00845 0.00846 1.66733 A10 2.01639 -0.00087 0.00000 -0.00588 -0.00594 2.01045 A11 2.10356 0.00043 0.00000 0.00281 0.00283 2.10639 A12 2.16303 0.00043 0.00000 0.00320 0.00322 2.16624 A13 2.01099 0.00100 0.00000 -0.00006 -0.00020 2.01079 A14 2.15498 -0.00057 0.00000 -0.00173 -0.00166 2.15332 A15 2.11709 -0.00045 0.00000 0.00179 0.00186 2.11895 A16 2.09593 -0.00022 0.00000 -0.00674 -0.00695 2.08897 A17 2.02881 0.00009 0.00000 0.00037 0.00036 2.02917 A18 2.10304 0.00039 0.00000 -0.00048 -0.00050 2.10254 A19 2.09244 -0.00042 0.00000 -0.00260 -0.00271 2.08973 A20 2.07857 0.00020 0.00000 0.00434 0.00440 2.08297 A21 2.10535 0.00022 0.00000 -0.00219 -0.00215 2.10320 A22 2.15169 0.00002 0.00000 0.00014 0.00014 2.15183 A23 2.15898 -0.00006 0.00000 -0.00009 -0.00009 2.15890 A24 1.97245 0.00003 0.00000 -0.00003 -0.00003 1.97242 A25 2.15490 -0.00006 0.00000 -0.00077 -0.00077 2.15413 A26 2.15543 0.00001 0.00000 0.00021 0.00021 2.15564 A27 1.97285 0.00005 0.00000 0.00057 0.00057 1.97341 A28 2.09196 0.00821 0.00000 0.00428 0.00428 2.09625 A29 2.28467 0.00006 0.00000 -0.00089 -0.00089 2.28378 D1 0.50266 -0.00023 0.00000 0.03273 0.03270 0.53536 D2 -2.91230 -0.00055 0.00000 -0.00392 -0.00380 -2.91610 D3 -1.18392 -0.00144 0.00000 0.01607 0.01609 -1.16783 D4 -2.79368 0.00014 0.00000 0.02325 0.02322 -2.77046 D5 0.07455 -0.00018 0.00000 -0.01340 -0.01328 0.06127 D6 1.80293 -0.00107 0.00000 0.00658 0.00661 1.80954 D7 -0.01312 0.00008 0.00000 -0.01048 -0.01044 -0.02356 D8 3.00404 0.00012 0.00000 -0.01475 -0.01474 2.98930 D9 -3.00158 -0.00029 0.00000 -0.00042 -0.00034 -3.00192 D10 0.01558 -0.00024 0.00000 -0.00469 -0.00463 0.01094 D11 -0.50022 0.00027 0.00000 -0.01927 -0.01921 -0.51944 D12 2.62021 -0.00022 0.00000 -0.01249 -0.01245 2.60776 D13 2.90299 0.00089 0.00000 0.01712 0.01723 2.92022 D14 -0.25976 0.00040 0.00000 0.02391 0.02399 -0.23577 D15 1.20432 0.00355 0.00000 0.00381 0.00383 1.20815 D16 -1.95843 0.00306 0.00000 0.01060 0.01059 -1.94784 D17 1.09570 0.00203 0.00000 0.01507 0.01504 1.11074 D18 -1.00535 0.00253 0.00000 0.01891 0.01888 -0.98647 D19 -3.05533 0.00141 0.00000 0.01354 0.01360 -3.04174 D20 0.03340 0.00091 0.00000 -0.01228 -0.01223 0.02117 D21 -3.12473 0.00020 0.00000 -0.01249 -0.01246 -3.13719 D22 -3.08622 0.00142 0.00000 -0.01931 -0.01925 -3.10547 D23 0.03883 0.00071 0.00000 -0.01952 -0.01948 0.01936 D24 -3.11579 0.00032 0.00000 -0.00420 -0.00421 -3.11999 D25 0.02858 0.00030 0.00000 -0.00515 -0.00516 0.02343 D26 0.00279 -0.00023 0.00000 0.00306 0.00307 0.00586 D27 -3.13602 -0.00025 0.00000 0.00211 0.00212 -3.13390 D28 0.43623 -0.00103 0.00000 0.03395 0.03394 0.47017 D29 -3.05495 -0.00012 0.00000 0.01309 0.01309 -3.04186 D30 -2.68921 -0.00033 0.00000 0.03419 0.03420 -2.65501 D31 0.10278 0.00057 0.00000 0.01333 0.01336 0.11614 D32 3.13861 0.00032 0.00000 0.00051 0.00053 3.13913 D33 0.00951 0.00030 0.00000 -0.00152 -0.00151 0.00800 D34 -0.02049 -0.00042 0.00000 0.00027 0.00026 -0.02024 D35 3.13360 -0.00044 0.00000 -0.00177 -0.00178 3.13182 D36 -0.46636 0.00074 0.00000 -0.02305 -0.02301 -0.48937 D37 2.80161 0.00070 0.00000 -0.01918 -0.01913 2.78247 D38 3.03979 -0.00013 0.00000 -0.00138 -0.00137 3.03842 D39 0.02457 -0.00018 0.00000 0.00248 0.00250 0.02707 D40 1.79716 0.00407 0.00000 0.05228 0.05228 1.84944 Item Value Threshold Converged? Maximum Force 0.008207 0.000450 NO RMS Force 0.001552 0.000300 NO Maximum Displacement 0.110214 0.001800 NO RMS Displacement 0.022236 0.001200 NO Predicted change in Energy= 1.621408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566853 -2.029737 0.535931 2 6 0 0.999412 -1.310517 -0.575067 3 6 0 1.409998 0.110307 -0.413019 4 6 0 0.722287 0.847035 0.680114 5 6 0 -0.248122 0.050962 1.463198 6 6 0 -0.084378 -1.322190 1.567875 7 1 0 0.587768 -3.113910 0.542062 8 1 0 1.316422 -1.820101 -1.486991 9 1 0 -0.832404 0.596257 2.205072 10 1 0 -0.558613 -1.875963 2.378749 11 6 0 0.962739 2.135134 0.966970 12 1 0 0.460738 2.669591 1.759993 13 1 0 1.668507 2.747532 0.426221 14 6 0 2.349138 0.645373 -1.205068 15 1 0 2.694674 1.666128 -1.113643 16 1 0 2.837909 0.102632 -2.001462 17 8 0 -0.749759 -0.857921 -1.214870 18 16 0 -1.635455 -0.009476 -0.403286 19 8 0 -2.019489 1.355000 -0.558615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392373 0.000000 3 C 2.488210 1.487811 0.000000 4 C 2.884573 2.511436 1.486827 0.000000 5 C 2.419362 2.750362 2.504610 1.479407 0.000000 6 C 1.410543 2.401445 2.865161 2.478783 1.386837 7 H 1.084392 2.160938 3.461765 3.965632 3.400532 8 H 2.167490 1.091684 2.211029 3.487542 3.827830 9 H 3.411714 3.836732 3.481223 2.192134 1.090463 10 H 2.164786 3.387064 3.951540 3.455544 2.155847 11 C 4.205790 3.775147 2.490850 1.341381 2.460934 12 H 4.857290 4.645852 3.488984 2.134539 2.729064 13 H 4.903874 4.232969 2.779587 2.138150 3.467028 14 C 3.655658 2.458489 1.340008 2.498244 3.770773 15 H 4.572541 3.467621 2.135847 2.789048 4.231893 16 H 4.017842 2.722437 2.135917 3.495832 4.640056 17 O 2.484335 1.916714 2.498997 2.943597 2.872239 18 S 3.132689 2.943593 3.047824 2.732456 2.326394 19 O 4.398140 4.027284 3.651280 3.051200 2.987639 6 7 8 9 10 6 C 0.000000 7 H 2.171251 0.000000 8 H 3.397405 2.514345 0.000000 9 H 2.155458 4.306719 4.907908 0.000000 10 H 1.090449 2.494017 4.296838 2.493391 0.000000 11 C 3.662053 5.279546 4.668072 2.669003 4.516251 12 H 4.033408 5.911715 5.606463 2.483753 4.699361 13 H 4.575874 5.961369 4.964636 3.747913 5.490823 14 C 4.181210 4.504120 2.687851 4.664084 5.258887 15 H 4.883003 5.479888 3.767328 4.959715 5.943659 16 H 4.828048 4.677477 2.505295 5.604444 5.885359 17 O 2.898611 3.156782 2.295417 3.717186 3.739926 18 S 2.830995 3.933690 3.628547 2.795592 3.518960 19 O 3.928608 5.289654 4.698026 3.102069 4.604497 11 12 13 14 15 11 C 0.000000 12 H 1.080062 0.000000 13 H 1.079607 1.801036 0.000000 14 C 2.976447 4.056489 2.746531 0.000000 15 H 2.747456 3.775605 2.143276 1.081524 0.000000 16 H 4.056959 5.136999 3.775797 1.080605 1.803679 17 O 4.080619 4.770583 4.641173 3.444293 4.271439 18 S 3.636972 4.031278 4.382390 4.116875 4.697050 19 O 3.439433 3.640827 4.063295 4.472848 4.756910 16 17 18 19 16 H 0.000000 17 O 3.796413 0.000000 18 S 4.751601 1.470709 0.000000 19 O 5.219631 2.634370 1.425975 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396493 -2.050074 0.588662 2 6 0 0.906827 -1.392043 -0.527249 3 6 0 1.423863 -0.004135 -0.385933 4 6 0 0.773471 0.808431 0.675848 5 6 0 -0.272193 0.108182 1.453592 6 6 0 -0.218558 -1.270817 1.590711 7 1 0 0.332407 -3.132173 0.618021 8 1 0 1.201760 -1.945279 -1.420960 9 1 0 -0.827218 0.713937 2.170611 10 1 0 -0.751293 -1.767511 2.402233 11 6 0 1.107972 2.080107 0.940897 12 1 0 0.633054 2.669822 1.711107 13 1 0 1.870492 2.623356 0.403316 14 6 0 2.418127 0.438192 -1.167858 15 1 0 2.840490 1.430800 -1.090185 16 1 0 2.879280 -0.158828 -1.941559 17 8 0 -0.788001 -0.819439 -1.215343 18 16 0 -1.621179 0.113487 -0.441748 19 8 0 -1.894015 1.499818 -0.634236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2990449 1.0999825 0.9345812 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5520623639 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007216 -0.001033 -0.003266 Ang= -0.92 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) = 0.954173551509E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000456488 -0.000032502 0.000400682 2 6 0.000480354 0.000254183 -0.000249326 3 6 0.000117202 0.000143641 -0.000131491 4 6 -0.000020551 -0.000114965 0.000133460 5 6 -0.000181961 0.000070024 -0.000012645 6 6 0.000245064 -0.000435559 -0.000037449 7 1 0.000027813 0.000004496 0.000029188 8 1 -0.000018321 -0.000084014 -0.000005186 9 1 0.000080785 0.000019444 0.000077780 10 1 0.000044167 0.000001153 0.000033109 11 6 -0.000006946 -0.000022905 -0.000029222 12 1 -0.000000955 0.000000264 -0.000002611 13 1 -0.000010220 -0.000005564 -0.000009409 14 6 -0.000055066 -0.000002973 -0.000002334 15 1 -0.000013341 0.000006238 0.000002739 16 1 -0.000000816 -0.000003723 -0.000000615 17 8 0.000116742 -0.000373796 -0.000234505 18 16 -0.000205503 0.000374458 0.000192201 19 8 -0.000141960 0.000202101 -0.000154367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480354 RMS 0.000169754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000789823 RMS 0.000179650 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05445 0.00295 0.01001 0.01049 0.01199 Eigenvalues --- 0.01684 0.01860 0.01936 0.02000 0.02120 Eigenvalues --- 0.02519 0.02900 0.04076 0.04410 0.04530 Eigenvalues --- 0.04986 0.06373 0.07639 0.08002 0.08541 Eigenvalues --- 0.08595 0.10197 0.10481 0.10695 0.10816 Eigenvalues --- 0.10935 0.13588 0.14250 0.14940 0.15542 Eigenvalues --- 0.17914 0.19156 0.26058 0.26358 0.26853 Eigenvalues --- 0.26899 0.27273 0.27935 0.27999 0.28068 Eigenvalues --- 0.31203 0.37096 0.37555 0.39395 0.45943 Eigenvalues --- 0.50208 0.58725 0.60307 0.70150 0.75516 Eigenvalues --- 0.77010 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D37 D30 1 0.76840 -0.21359 0.19836 0.18066 -0.17792 D1 R18 D4 D11 R2 1 -0.17509 -0.17107 -0.15930 0.14434 0.13644 RFO step: Lambda0=3.970003047D-08 Lambda=-1.40560290D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00711253 RMS(Int)= 0.00002262 Iteration 2 RMS(Cart)= 0.00003249 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63120 0.00050 0.00000 0.00092 0.00092 2.63212 R2 2.66554 -0.00035 0.00000 -0.00106 -0.00106 2.66448 R3 2.04920 0.00000 0.00000 0.00009 0.00009 2.04930 R4 2.81156 -0.00001 0.00000 -0.00022 -0.00023 2.81133 R5 2.06298 0.00004 0.00000 0.00009 0.00009 2.06307 R6 3.62206 0.00032 0.00000 0.00280 0.00280 3.62486 R7 2.80969 0.00015 0.00000 0.00030 0.00030 2.80999 R8 2.53225 -0.00005 0.00000 -0.00007 -0.00007 2.53218 R9 2.79568 0.00012 0.00000 -0.00001 -0.00001 2.79567 R10 2.53484 -0.00004 0.00000 0.00001 0.00001 2.53485 R11 2.62074 0.00012 0.00000 0.00067 0.00067 2.62142 R12 2.06068 0.00002 0.00000 -0.00005 -0.00005 2.06063 R13 2.06065 0.00000 0.00000 -0.00005 -0.00005 2.06060 R14 2.04102 0.00000 0.00000 -0.00004 -0.00004 2.04098 R15 2.04016 -0.00001 0.00000 -0.00001 -0.00001 2.04015 R16 2.04378 0.00000 0.00000 0.00006 0.00006 2.04385 R17 2.04205 0.00000 0.00000 0.00003 0.00003 2.04208 R18 2.77924 0.00056 0.00000 0.00154 0.00154 2.78078 R19 2.69470 0.00025 0.00000 0.00064 0.00064 2.69534 A1 2.05791 0.00023 0.00000 0.00094 0.00094 2.05885 A2 2.11175 -0.00008 0.00000 -0.00062 -0.00062 2.11113 A3 2.10166 -0.00013 0.00000 0.00006 0.00006 2.10173 A4 2.08531 -0.00005 0.00000 0.00113 0.00112 2.08643 A5 2.11254 -0.00016 0.00000 -0.00139 -0.00139 2.11115 A6 1.67580 0.00037 0.00000 -0.00259 -0.00259 1.67321 A7 2.04498 0.00021 0.00000 0.00090 0.00090 2.04589 A8 1.63354 -0.00017 0.00000 -0.00091 -0.00091 1.63263 A9 1.66733 -0.00018 0.00000 0.00148 0.00148 1.66881 A10 2.01045 -0.00021 0.00000 -0.00044 -0.00045 2.01001 A11 2.10639 0.00012 0.00000 0.00039 0.00040 2.10679 A12 2.16624 0.00009 0.00000 0.00007 0.00008 2.16632 A13 2.01079 0.00020 0.00000 0.00080 0.00079 2.01158 A14 2.15332 -0.00013 0.00000 -0.00067 -0.00067 2.15265 A15 2.11895 -0.00007 0.00000 -0.00011 -0.00011 2.11884 A16 2.08897 -0.00002 0.00000 -0.00081 -0.00081 2.08816 A17 2.02917 -0.00002 0.00000 -0.00029 -0.00029 2.02888 A18 2.10254 0.00002 0.00000 -0.00047 -0.00047 2.10207 A19 2.08973 -0.00013 0.00000 -0.00040 -0.00040 2.08933 A20 2.08297 0.00007 0.00000 0.00064 0.00064 2.08361 A21 2.10320 0.00006 0.00000 -0.00011 -0.00011 2.10309 A22 2.15183 0.00001 0.00000 0.00011 0.00011 2.15194 A23 2.15890 -0.00001 0.00000 -0.00007 -0.00007 2.15882 A24 1.97242 0.00000 0.00000 -0.00004 -0.00004 1.97238 A25 2.15413 -0.00001 0.00000 -0.00012 -0.00012 2.15401 A26 2.15564 0.00000 0.00000 -0.00004 -0.00004 2.15560 A27 1.97341 0.00001 0.00000 0.00016 0.00016 1.97357 A28 2.09625 0.00079 0.00000 -0.00026 -0.00026 2.09599 A29 2.28378 -0.00016 0.00000 -0.00291 -0.00291 2.28087 D1 0.53536 -0.00005 0.00000 -0.00400 -0.00401 0.53135 D2 -2.91610 -0.00004 0.00000 -0.00145 -0.00146 -2.91756 D3 -1.16783 -0.00006 0.00000 -0.00163 -0.00163 -1.16946 D4 -2.77046 0.00004 0.00000 -0.00135 -0.00135 -2.77181 D5 0.06127 0.00005 0.00000 0.00120 0.00120 0.06247 D6 1.80954 0.00003 0.00000 0.00102 0.00103 1.81057 D7 -0.02356 0.00012 0.00000 0.00186 0.00186 -0.02170 D8 2.98930 0.00011 0.00000 0.00296 0.00296 2.99226 D9 -3.00192 0.00003 0.00000 -0.00071 -0.00071 -3.00263 D10 0.01094 0.00002 0.00000 0.00039 0.00039 0.01133 D11 -0.51944 0.00004 0.00000 0.00676 0.00676 -0.51268 D12 2.60776 0.00000 0.00000 0.00898 0.00898 2.61674 D13 2.92022 0.00010 0.00000 0.00471 0.00471 2.92492 D14 -0.23577 0.00006 0.00000 0.00693 0.00693 -0.22884 D15 1.20815 0.00036 0.00000 0.00339 0.00339 1.21154 D16 -1.94784 0.00032 0.00000 0.00562 0.00562 -1.94223 D17 1.11074 0.00037 0.00000 0.01059 0.01059 1.12133 D18 -0.98647 0.00040 0.00000 0.00993 0.00994 -0.97653 D19 -3.04174 0.00023 0.00000 0.00897 0.00897 -3.03276 D20 0.02117 0.00010 0.00000 -0.00653 -0.00653 0.01464 D21 -3.13719 0.00005 0.00000 -0.00543 -0.00543 3.14057 D22 -3.10547 0.00014 0.00000 -0.00884 -0.00884 -3.11431 D23 0.01936 0.00008 0.00000 -0.00774 -0.00774 0.01162 D24 -3.11999 0.00001 0.00000 -0.00210 -0.00210 -3.12209 D25 0.02343 0.00002 0.00000 -0.00186 -0.00186 0.02156 D26 0.00586 -0.00003 0.00000 0.00033 0.00033 0.00619 D27 -3.13390 -0.00002 0.00000 0.00056 0.00056 -3.13334 D28 0.47017 -0.00003 0.00000 0.00448 0.00448 0.47465 D29 -3.04186 -0.00008 0.00000 -0.00006 -0.00006 -3.04192 D30 -2.65501 0.00002 0.00000 0.00340 0.00340 -2.65161 D31 0.11614 -0.00003 0.00000 -0.00114 -0.00114 0.11501 D32 3.13913 0.00002 0.00000 -0.00056 -0.00056 3.13857 D33 0.00800 0.00004 0.00000 -0.00064 -0.00064 0.00736 D34 -0.02024 -0.00003 0.00000 0.00062 0.00062 -0.01962 D35 3.13182 -0.00002 0.00000 0.00054 0.00054 3.13236 D36 -0.48937 -0.00002 0.00000 -0.00179 -0.00179 -0.49115 D37 2.78247 -0.00001 0.00000 -0.00295 -0.00295 2.77952 D38 3.03842 0.00004 0.00000 0.00291 0.00291 3.04133 D39 0.02707 0.00005 0.00000 0.00174 0.00174 0.02881 D40 1.84944 0.00028 0.00000 -0.00573 -0.00573 1.84371 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.033424 0.001800 NO RMS Displacement 0.007119 0.001200 NO Predicted change in Energy=-7.014514D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566675 -2.030569 0.538572 2 6 0 1.001775 -1.311775 -0.572317 3 6 0 1.408870 0.110187 -0.412556 4 6 0 0.722152 0.845284 0.682513 5 6 0 -0.250018 0.049759 1.463964 6 6 0 -0.085372 -1.323571 1.569611 7 1 0 0.589112 -3.114757 0.545302 8 1 0 1.320722 -1.823281 -1.482542 9 1 0 -0.832863 0.595061 2.206923 10 1 0 -0.558806 -1.876880 2.381236 11 6 0 0.964491 2.132587 0.971378 12 1 0 0.463350 2.666630 1.765191 13 1 0 1.671220 2.744711 0.431580 14 6 0 2.342103 0.648478 -1.209325 15 1 0 2.683327 1.670954 -1.120577 16 1 0 2.829707 0.106967 -2.007291 17 8 0 -0.749413 -0.862414 -1.213322 18 16 0 -1.632001 -0.003537 -0.407871 19 8 0 -2.006807 1.362304 -0.576303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392858 0.000000 3 C 2.489332 1.487692 0.000000 4 C 2.883647 2.511113 1.486985 0.000000 5 C 2.418905 2.750854 2.505371 1.479405 0.000000 6 C 1.409983 2.402059 2.866602 2.478502 1.387194 7 H 1.084441 2.161044 3.462624 3.964650 3.400330 8 H 2.167132 1.091730 2.211548 3.488121 3.828498 9 H 3.411163 3.837459 3.481686 2.191918 1.090436 10 H 2.164656 3.387954 3.952904 3.454951 2.156079 11 C 4.204455 3.774654 2.490551 1.341387 2.460862 12 H 4.855816 4.645595 3.488838 2.134590 2.729038 13 H 4.902526 4.232144 2.778868 2.138111 3.466949 14 C 3.658495 2.458628 1.339971 2.498405 3.771476 15 H 4.575398 3.467691 2.135774 2.789099 4.232332 16 H 4.021417 2.722740 2.135877 3.495991 4.640861 17 O 2.483104 1.918194 2.499073 2.945493 2.872162 18 S 3.136684 2.945386 3.043000 2.729738 2.327333 19 O 4.401970 4.025205 3.641628 3.049450 2.995291 6 7 8 9 10 6 C 0.000000 7 H 2.170826 0.000000 8 H 3.397418 2.513029 0.000000 9 H 2.155472 4.306478 4.909018 0.000000 10 H 1.090424 2.494135 4.297008 2.493188 0.000000 11 C 3.661301 5.277979 4.668781 2.668527 4.514859 12 H 4.032500 5.910024 5.607331 2.483283 4.697638 13 H 4.575112 5.959635 4.965205 3.747434 5.489378 14 C 4.183791 4.507065 2.688394 4.664120 5.261638 15 H 4.885693 5.483058 3.767943 4.959173 5.946532 16 H 4.830979 4.681400 2.505645 5.604664 5.888704 17 O 2.897988 3.155544 2.298087 3.718773 3.739828 18 S 2.836369 3.939742 3.631110 2.798944 3.527077 19 O 3.938374 5.295363 4.694856 3.116593 4.619097 11 12 13 14 15 11 C 0.000000 12 H 1.080039 0.000000 13 H 1.079603 1.800990 0.000000 14 C 2.975879 4.055909 2.745331 0.000000 15 H 2.746594 3.774563 2.141613 1.081558 0.000000 16 H 4.056432 5.136453 3.774636 1.080621 1.803814 17 O 4.084166 4.774567 4.645053 3.440971 4.267348 18 S 3.634160 4.030196 4.378220 4.106209 4.683367 19 O 3.437624 3.644932 4.056446 4.452334 4.731686 16 17 18 19 16 H 0.000000 17 O 3.792122 0.000000 18 S 4.741012 1.471524 0.000000 19 O 5.197641 2.633667 1.426314 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398517 -2.055878 0.575225 2 6 0 0.906461 -1.389501 -0.537424 3 6 0 1.419859 -0.001031 -0.389781 4 6 0 0.774072 0.801183 0.682850 5 6 0 -0.269718 0.094909 1.457652 6 6 0 -0.213822 -1.285310 1.584838 7 1 0 0.336716 -3.138337 0.597070 8 1 0 1.199895 -1.937640 -1.434817 9 1 0 -0.820815 0.694640 2.182680 10 1 0 -0.742169 -1.788214 2.395370 11 6 0 1.110643 2.070070 0.958467 12 1 0 0.639274 2.653021 1.735939 13 1 0 1.871588 2.617628 0.423036 14 6 0 2.405146 0.451588 -1.177098 15 1 0 2.823091 1.445844 -1.096197 16 1 0 2.862512 -0.137824 -1.958861 17 8 0 -0.793707 -0.815753 -1.215444 18 16 0 -1.620331 0.120677 -0.437516 19 8 0 -1.885262 1.508737 -0.631099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952635 1.1018075 0.9363752 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5497697468 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003580 -0.001204 0.000216 Ang= -0.43 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) = 0.953560220552E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080014 -0.000010786 -0.000114207 2 6 0.000071255 -0.000077215 0.000094072 3 6 -0.000061193 -0.000021446 0.000001771 4 6 -0.000017906 -0.000000530 -0.000013338 5 6 0.000073319 -0.000005251 0.000021651 6 6 -0.000076677 0.000110339 0.000041893 7 1 -0.000007261 -0.000003299 -0.000004174 8 1 -0.000030603 0.000027564 -0.000008874 9 1 -0.000027928 -0.000005135 -0.000029398 10 1 -0.000016076 -0.000005672 -0.000011703 11 6 0.000009706 0.000004243 0.000013996 12 1 0.000001322 -0.000000029 -0.000001681 13 1 0.000000479 -0.000000055 0.000001689 14 6 0.000007665 -0.000002575 -0.000006891 15 1 0.000002494 0.000000204 0.000001935 16 1 -0.000000891 0.000000698 -0.000001905 17 8 -0.000084036 0.000073961 0.000018119 18 16 0.000085247 -0.000057462 -0.000010510 19 8 -0.000008930 -0.000027554 0.000007556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114207 RMS 0.000041606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119773 RMS 0.000031212 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05460 0.00204 0.01014 0.01048 0.01181 Eigenvalues --- 0.01682 0.01828 0.01916 0.01999 0.02081 Eigenvalues --- 0.02566 0.02902 0.04018 0.04404 0.04520 Eigenvalues --- 0.04920 0.06357 0.07602 0.07993 0.08541 Eigenvalues --- 0.08595 0.10192 0.10480 0.10695 0.10816 Eigenvalues --- 0.10933 0.13590 0.14293 0.14940 0.15546 Eigenvalues --- 0.17925 0.19409 0.26059 0.26349 0.26853 Eigenvalues --- 0.26899 0.27267 0.27935 0.28001 0.28069 Eigenvalues --- 0.30848 0.37109 0.37525 0.39408 0.45949 Eigenvalues --- 0.50254 0.58741 0.60586 0.70310 0.75516 Eigenvalues --- 0.77009 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D37 R18 1 0.77696 -0.20256 0.19527 0.17637 -0.17378 D1 D30 D4 D11 R2 1 -0.17149 -0.15840 -0.15269 0.14927 0.13750 RFO step: Lambda0=6.230865946D-08 Lambda=-5.25524146D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00162237 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63212 -0.00009 0.00000 0.00003 0.00003 2.63215 R2 2.66448 0.00011 0.00000 0.00006 0.00006 2.66454 R3 2.04930 0.00000 0.00000 -0.00001 -0.00001 2.04929 R4 2.81133 -0.00001 0.00000 -0.00001 -0.00001 2.81132 R5 2.06307 -0.00001 0.00000 -0.00003 -0.00003 2.06304 R6 3.62486 0.00000 0.00000 -0.00061 -0.00061 3.62426 R7 2.80999 -0.00002 0.00000 -0.00003 -0.00003 2.80997 R8 2.53218 0.00001 0.00000 0.00003 0.00003 2.53221 R9 2.79567 -0.00004 0.00000 0.00001 0.00001 2.79568 R10 2.53485 0.00001 0.00000 -0.00002 -0.00002 2.53483 R11 2.62142 -0.00003 0.00000 0.00013 0.00013 2.62154 R12 2.06063 -0.00001 0.00000 0.00002 0.00002 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04385 0.00000 0.00000 0.00001 0.00001 2.04386 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78078 -0.00010 0.00000 0.00005 0.00005 2.78083 R19 2.69534 -0.00002 0.00000 0.00001 0.00001 2.69535 A1 2.05885 -0.00004 0.00000 -0.00015 -0.00015 2.05870 A2 2.11113 0.00002 0.00000 0.00003 0.00003 2.11117 A3 2.10173 0.00002 0.00000 0.00006 0.00006 2.10179 A4 2.08643 0.00001 0.00000 0.00015 0.00015 2.08658 A5 2.11115 0.00003 0.00000 0.00020 0.00020 2.11135 A6 1.67321 -0.00008 0.00000 -0.00002 -0.00002 1.67318 A7 2.04589 -0.00003 0.00000 -0.00012 -0.00012 2.04577 A8 1.63263 0.00002 0.00000 -0.00034 -0.00034 1.63229 A9 1.66881 0.00002 0.00000 -0.00046 -0.00046 1.66835 A10 2.01001 0.00004 0.00000 0.00008 0.00008 2.01008 A11 2.10679 -0.00002 0.00000 -0.00003 -0.00003 2.10676 A12 2.16632 -0.00001 0.00000 -0.00005 -0.00005 2.16628 A13 2.01158 -0.00002 0.00000 -0.00017 -0.00017 2.01141 A14 2.15265 0.00002 0.00000 0.00012 0.00012 2.15278 A15 2.11884 0.00001 0.00000 0.00005 0.00005 2.11889 A16 2.08816 0.00001 0.00000 -0.00020 -0.00020 2.08797 A17 2.02888 0.00001 0.00000 0.00009 0.00009 2.02898 A18 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A19 2.08933 0.00001 0.00000 -0.00005 -0.00005 2.08928 A20 2.08361 -0.00001 0.00000 -0.00004 -0.00004 2.08357 A21 2.10309 0.00000 0.00000 0.00005 0.00005 2.10314 A22 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15882 0.00000 0.00000 0.00000 0.00000 2.15882 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15401 0.00000 0.00000 -0.00001 -0.00001 2.15400 A26 2.15560 0.00000 0.00000 0.00001 0.00001 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09599 -0.00012 0.00000 -0.00023 -0.00023 2.09576 A29 2.28087 0.00003 0.00000 0.00015 0.00015 2.28102 D1 0.53135 0.00000 0.00000 0.00018 0.00018 0.53153 D2 -2.91756 0.00003 0.00000 0.00107 0.00107 -2.91648 D3 -1.16946 0.00001 0.00000 0.00056 0.00056 -1.16890 D4 -2.77181 -0.00003 0.00000 -0.00016 -0.00016 -2.77197 D5 0.06247 0.00001 0.00000 0.00073 0.00073 0.06320 D6 1.81057 -0.00001 0.00000 0.00022 0.00022 1.81078 D7 -0.02170 -0.00003 0.00000 -0.00047 -0.00047 -0.02216 D8 2.99226 -0.00002 0.00000 -0.00081 -0.00081 2.99145 D9 -3.00263 0.00000 0.00000 -0.00012 -0.00012 -3.00276 D10 0.01133 0.00000 0.00000 -0.00047 -0.00047 0.01086 D11 -0.51268 0.00002 0.00000 0.00117 0.00117 -0.51151 D12 2.61674 0.00002 0.00000 0.00144 0.00144 2.61818 D13 2.92492 -0.00003 0.00000 0.00026 0.00026 2.92518 D14 -0.22884 -0.00002 0.00000 0.00053 0.00053 -0.22832 D15 1.21154 -0.00006 0.00000 0.00097 0.00097 1.21251 D16 -1.94223 -0.00006 0.00000 0.00124 0.00124 -1.94099 D17 1.12133 -0.00004 0.00000 -0.00094 -0.00094 1.12039 D18 -0.97653 -0.00005 0.00000 -0.00104 -0.00104 -0.97757 D19 -3.03276 -0.00002 0.00000 -0.00082 -0.00082 -3.03358 D20 0.01464 -0.00003 0.00000 -0.00217 -0.00217 0.01247 D21 3.14057 -0.00002 0.00000 -0.00239 -0.00239 3.13817 D22 -3.11431 -0.00003 0.00000 -0.00245 -0.00245 -3.11676 D23 0.01162 -0.00002 0.00000 -0.00267 -0.00267 0.00895 D24 -3.12209 0.00000 0.00000 -0.00028 -0.00028 -3.12237 D25 0.02156 0.00000 0.00000 -0.00024 -0.00024 0.02133 D26 0.00619 0.00000 0.00000 0.00002 0.00002 0.00621 D27 -3.13334 0.00000 0.00000 0.00006 0.00006 -3.13328 D28 0.47465 0.00000 0.00000 0.00197 0.00197 0.47662 D29 -3.04192 0.00003 0.00000 0.00169 0.00169 -3.04022 D30 -2.65161 -0.00001 0.00000 0.00219 0.00219 -2.64942 D31 0.11501 0.00002 0.00000 0.00191 0.00191 0.11692 D32 3.13857 -0.00001 0.00000 0.00013 0.00013 3.13870 D33 0.00736 -0.00001 0.00000 0.00003 0.00003 0.00739 D34 -0.01962 0.00001 0.00000 -0.00011 -0.00011 -0.01973 D35 3.13236 0.00001 0.00000 -0.00021 -0.00021 3.13215 D36 -0.49115 0.00002 0.00000 -0.00061 -0.00061 -0.49176 D37 2.77952 0.00002 0.00000 -0.00025 -0.00025 2.77927 D38 3.04133 -0.00001 0.00000 -0.00034 -0.00034 3.04099 D39 0.02881 -0.00001 0.00000 0.00002 0.00002 0.02883 D40 1.84371 0.00002 0.00000 0.00166 0.00166 1.84537 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.005220 0.001800 NO RMS Displacement 0.001622 0.001200 NO Predicted change in Energy=-2.316054D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566980 -2.030329 0.539175 2 6 0 1.002409 -1.311829 -0.571799 3 6 0 1.408857 0.110382 -0.412656 4 6 0 0.722483 0.845497 0.682596 5 6 0 -0.250884 0.050327 1.462926 6 6 0 -0.086137 -1.323000 1.569350 7 1 0 0.589718 -3.114505 0.546371 8 1 0 1.321339 -1.823368 -1.481990 9 1 0 -0.834757 0.595846 2.204930 10 1 0 -0.560494 -1.876099 2.380576 11 6 0 0.966212 2.132240 0.972725 12 1 0 0.465333 2.666166 1.766776 13 1 0 1.673982 2.743981 0.433864 14 6 0 2.341123 0.649006 -1.210356 15 1 0 2.681695 1.671761 -1.122265 16 1 0 2.828482 0.107531 -2.008499 17 8 0 -0.748323 -0.862981 -1.213449 18 16 0 -1.631527 -0.004894 -0.407784 19 8 0 -2.008266 1.360407 -0.576327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392876 0.000000 3 C 2.489454 1.487686 0.000000 4 C 2.883596 2.511159 1.486970 0.000000 5 C 2.418956 2.750694 2.505226 1.479410 0.000000 6 C 1.410013 2.401994 2.866695 2.478422 1.387261 7 H 1.084438 2.161078 3.462746 3.964567 3.400418 8 H 2.167256 1.091712 2.211453 3.488108 3.828205 9 H 3.411217 3.837268 3.481557 2.191991 1.090444 10 H 2.164657 3.387858 3.953049 3.454888 2.156167 11 C 4.204085 3.774715 2.490607 1.341375 2.460890 12 H 4.855348 4.645625 3.488867 2.134575 2.729085 13 H 4.902100 4.232253 2.778981 2.138098 3.466966 14 C 3.658863 2.458614 1.339985 2.498373 3.771386 15 H 4.575793 3.467683 2.135783 2.789041 4.232291 16 H 4.021875 2.722725 2.135897 3.495972 4.640750 17 O 2.482824 1.917874 2.498426 2.945701 2.871334 18 S 3.135690 2.944928 3.042573 2.730102 2.325679 19 O 4.401514 4.025547 3.642263 3.050739 2.993869 6 7 8 9 10 6 C 0.000000 7 H 2.170888 0.000000 8 H 3.397357 2.513275 0.000000 9 H 2.155542 4.306582 4.908638 0.000000 10 H 1.090422 2.494182 4.296917 2.493308 0.000000 11 C 3.660885 5.277485 4.668894 2.668768 4.514383 12 H 4.031940 5.909401 5.607419 2.483634 4.696940 13 H 4.574678 5.959039 4.965434 3.747657 5.488872 14 C 4.184156 4.507496 2.688193 4.664034 5.262160 15 H 4.886132 5.483526 3.767745 4.959160 5.947184 16 H 4.831400 4.681980 2.505406 5.604530 5.889306 17 O 2.897254 3.155421 2.297381 3.717655 3.738810 18 S 2.834554 3.938784 3.630453 2.796785 3.524695 19 O 3.936900 5.294790 4.694989 3.114011 4.616740 11 12 13 14 15 11 C 0.000000 12 H 1.080034 0.000000 13 H 1.079601 1.800984 0.000000 14 C 2.975937 4.055963 2.745443 0.000000 15 H 2.746618 3.774608 2.141654 1.081562 0.000000 16 H 4.056500 5.136516 3.774769 1.080624 1.803822 17 O 4.085380 4.775938 4.646653 3.439592 4.265942 18 S 3.636124 4.032381 4.380763 4.105320 4.682472 19 O 3.441337 3.648811 4.061245 4.452557 4.731884 16 17 18 19 16 H 0.000000 17 O 3.790453 0.000000 18 S 4.739896 1.471550 0.000000 19 O 5.197590 2.633787 1.426319 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393419 -2.055859 0.577617 2 6 0 0.903448 -1.392089 -0.535660 3 6 0 1.419828 -0.004539 -0.389831 4 6 0 0.776417 0.800273 0.682261 5 6 0 -0.270384 0.097816 1.456480 6 6 0 -0.217989 -1.282425 1.585644 7 1 0 0.329099 -3.138138 0.600868 8 1 0 1.195478 -1.941797 -1.432530 9 1 0 -0.820947 0.699887 2.179985 10 1 0 -0.748573 -1.782976 2.396168 11 6 0 1.117589 2.067871 0.958091 12 1 0 0.647947 2.652585 1.735278 13 1 0 1.880969 2.612538 0.423182 14 6 0 2.405401 0.445232 -1.178445 15 1 0 2.825305 1.438789 -1.099060 16 1 0 2.861031 -0.145991 -1.959857 17 8 0 -0.794770 -0.815074 -1.214889 18 16 0 -1.619677 0.123438 -0.437599 19 8 0 -1.882961 1.511627 -0.632535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954924 1.1016811 0.9364971 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5572900706 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000486 0.000023 0.001172 Ang= 0.15 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) = 0.953542316893E-02 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012332 0.000010518 0.000032109 2 6 -0.000033521 0.000009751 -0.000022600 3 6 0.000002349 -0.000002158 -0.000002360 4 6 -0.000006808 0.000002602 -0.000012421 5 6 -0.000002082 0.000011749 0.000011017 6 6 0.000016684 -0.000036364 -0.000009631 7 1 0.000000552 0.000000234 0.000001972 8 1 0.000008576 -0.000004250 0.000002769 9 1 -0.000001368 0.000003985 0.000003329 10 1 -0.000000913 0.000000048 -0.000000479 11 6 0.000002176 -0.000001272 0.000004521 12 1 -0.000000845 0.000000340 -0.000000015 13 1 0.000001006 0.000000493 0.000000314 14 6 0.000004912 -0.000002947 0.000003178 15 1 0.000000739 -0.000000044 -0.000000159 16 1 -0.000000191 0.000000156 -0.000000075 17 8 0.000013255 -0.000003538 -0.000002275 18 16 -0.000023400 0.000004351 -0.000014333 19 8 0.000006547 0.000006344 0.000005139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036364 RMS 0.000010666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033664 RMS 0.000008645 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05578 0.00127 0.00949 0.01051 0.01194 Eigenvalues --- 0.01673 0.01807 0.01916 0.01996 0.02080 Eigenvalues --- 0.02555 0.02913 0.04045 0.04407 0.04525 Eigenvalues --- 0.05063 0.06399 0.07600 0.08018 0.08541 Eigenvalues --- 0.08595 0.10192 0.10480 0.10695 0.10817 Eigenvalues --- 0.10933 0.13593 0.14311 0.14939 0.15549 Eigenvalues --- 0.17938 0.19406 0.26059 0.26345 0.26853 Eigenvalues --- 0.26899 0.27266 0.27935 0.28000 0.28069 Eigenvalues --- 0.30709 0.37109 0.37517 0.39407 0.45946 Eigenvalues --- 0.50255 0.58739 0.60599 0.70266 0.75516 Eigenvalues --- 0.77007 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D37 R18 1 0.77591 -0.20415 0.19567 0.17637 -0.17596 D1 D30 D4 D11 R2 1 -0.17112 -0.15906 -0.15106 0.14780 0.13893 RFO step: Lambda0=7.342402034D-11 Lambda=-4.99098426D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018036 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63215 0.00002 0.00000 0.00000 0.00000 2.63215 R2 2.66454 -0.00002 0.00000 -0.00003 -0.00003 2.66451 R3 2.04929 0.00000 0.00000 0.00001 0.00001 2.04930 R4 2.81132 0.00000 0.00000 0.00000 0.00000 2.81132 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62426 0.00001 0.00000 0.00005 0.00005 3.62430 R7 2.80997 0.00001 0.00000 0.00001 0.00001 2.80998 R8 2.53221 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79568 0.00001 0.00000 0.00001 0.00001 2.79569 R10 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R11 2.62154 0.00002 0.00000 -0.00001 -0.00001 2.62153 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78083 0.00001 0.00000 -0.00002 -0.00002 2.78080 R19 2.69535 0.00000 0.00000 0.00000 0.00000 2.69535 A1 2.05870 0.00001 0.00000 0.00005 0.00005 2.05875 A2 2.11117 0.00000 0.00000 -0.00001 -0.00001 2.11115 A3 2.10179 -0.00001 0.00000 -0.00004 -0.00004 2.10175 A4 2.08658 -0.00001 0.00000 -0.00009 -0.00009 2.08649 A5 2.11135 0.00000 0.00000 -0.00004 -0.00004 2.11131 A6 1.67318 0.00003 0.00000 0.00032 0.00032 1.67350 A7 2.04577 0.00001 0.00000 0.00005 0.00005 2.04582 A8 1.63229 -0.00001 0.00000 -0.00011 -0.00011 1.63218 A9 1.66835 -0.00001 0.00000 0.00006 0.00006 1.66842 A10 2.01008 0.00000 0.00000 -0.00002 -0.00002 2.01007 A11 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A12 2.16628 0.00000 0.00000 0.00002 0.00002 2.16629 A13 2.01141 0.00000 0.00000 0.00004 0.00004 2.01144 A14 2.15278 0.00000 0.00000 0.00000 0.00000 2.15277 A15 2.11889 -0.00001 0.00000 -0.00004 -0.00004 2.11885 A16 2.08797 -0.00001 0.00000 -0.00002 -0.00002 2.08794 A17 2.02898 0.00000 0.00000 0.00001 0.00001 2.02899 A18 2.10207 0.00001 0.00000 0.00007 0.00007 2.10214 A19 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A20 2.08357 0.00000 0.00000 0.00001 0.00001 2.08357 A21 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A22 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00001 0.00001 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09576 0.00003 0.00000 0.00009 0.00009 2.09585 A29 2.28102 0.00000 0.00000 0.00000 0.00000 2.28102 D1 0.53153 0.00001 0.00000 0.00025 0.00025 0.53178 D2 -2.91648 -0.00001 0.00000 -0.00006 -0.00006 -2.91654 D3 -1.16890 0.00000 0.00000 0.00021 0.00021 -1.16870 D4 -2.77197 0.00001 0.00000 0.00022 0.00022 -2.77175 D5 0.06320 -0.00001 0.00000 -0.00009 -0.00009 0.06311 D6 1.81078 0.00000 0.00000 0.00018 0.00018 1.81096 D7 -0.02216 0.00000 0.00000 -0.00023 -0.00023 -0.02240 D8 2.99145 0.00000 0.00000 -0.00018 -0.00018 2.99127 D9 -3.00276 0.00000 0.00000 -0.00020 -0.00020 -3.00296 D10 0.01086 0.00000 0.00000 -0.00015 -0.00015 0.01070 D11 -0.51151 -0.00001 0.00000 -0.00017 -0.00017 -0.51168 D12 2.61818 -0.00001 0.00000 -0.00039 -0.00039 2.61779 D13 2.92518 0.00001 0.00000 0.00014 0.00014 2.92532 D14 -0.22832 0.00000 0.00000 -0.00008 -0.00008 -0.22840 D15 1.21251 0.00002 0.00000 0.00012 0.00012 1.21263 D16 -1.94099 0.00002 0.00000 -0.00010 -0.00010 -1.94108 D17 1.12039 0.00000 0.00000 -0.00016 -0.00016 1.12022 D18 -0.97757 0.00001 0.00000 -0.00009 -0.00009 -0.97767 D19 -3.03358 0.00000 0.00000 -0.00014 -0.00014 -3.03372 D20 0.01247 0.00001 0.00000 0.00011 0.00011 0.01258 D21 3.13817 0.00000 0.00000 -0.00015 -0.00015 3.13802 D22 -3.11676 0.00001 0.00000 0.00033 0.00033 -3.11642 D23 0.00895 0.00001 0.00000 0.00007 0.00007 0.00901 D24 -3.12237 0.00000 0.00000 0.00013 0.00013 -3.12224 D25 0.02133 0.00000 0.00000 0.00016 0.00016 0.02148 D26 0.00621 0.00000 0.00000 -0.00010 -0.00010 0.00610 D27 -3.13328 0.00000 0.00000 -0.00008 -0.00008 -3.13336 D28 0.47662 0.00000 0.00000 -0.00009 -0.00009 0.47653 D29 -3.04022 0.00000 0.00000 0.00008 0.00008 -3.04014 D30 -2.64942 0.00000 0.00000 0.00016 0.00016 -2.64926 D31 0.11692 0.00000 0.00000 0.00034 0.00034 0.11726 D32 3.13870 0.00000 0.00000 0.00008 0.00008 3.13878 D33 0.00739 0.00000 0.00000 0.00014 0.00014 0.00754 D34 -0.01973 0.00000 0.00000 -0.00019 -0.00019 -0.01993 D35 3.13215 0.00000 0.00000 -0.00014 -0.00014 3.13201 D36 -0.49176 0.00000 0.00000 0.00016 0.00016 -0.49160 D37 2.77927 0.00000 0.00000 0.00011 0.00011 2.77938 D38 3.04099 0.00000 0.00000 -0.00001 -0.00001 3.04097 D39 0.02883 0.00000 0.00000 -0.00006 -0.00006 0.02877 D40 1.84537 -0.00002 0.00000 -0.00044 -0.00044 1.84493 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000685 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-2.491827D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9179 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,14) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3873 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0904 -DE/DX = 0.0 ! ! R14 R(11,12) 1.08 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0796 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0806 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.955 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.9608 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.4237 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5525 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9715 -DE/DX = 0.0 ! ! A6 A(1,2,17) 95.8663 -DE/DX = 0.0 ! ! A7 A(3,2,8) 117.214 -DE/DX = 0.0 ! ! A8 A(3,2,17) 93.5233 -DE/DX = 0.0 ! ! A9 A(8,2,17) 95.5897 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1694 -DE/DX = 0.0 ! ! A11 A(2,3,14) 120.7084 -DE/DX = 0.0 ! ! A12 A(4,3,14) 124.1184 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2451 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3449 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4036 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6316 -DE/DX = 0.0 ! ! A17 A(4,5,9) 116.2518 -DE/DX = 0.0 ! ! A18 A(6,5,9) 120.4398 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7072 -DE/DX = 0.0 ! ! A20 A(1,6,10) 119.3796 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.5008 -DE/DX = 0.0 ! ! A22 A(4,11,12) 123.2971 -DE/DX = 0.0 ! ! A23 A(4,11,13) 123.6915 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.0091 -DE/DX = 0.0 ! ! A25 A(3,14,15) 123.415 -DE/DX = 0.0 ! ! A26 A(3,14,16) 123.5076 -DE/DX = 0.0 ! ! A27 A(15,14,16) 113.0774 -DE/DX = 0.0 ! ! A28 A(2,17,18) 120.078 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.693 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.4543 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.1022 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -66.9732 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -158.8222 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 3.6213 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 103.7503 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.2699 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 171.3974 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -172.0453 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.6221 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -29.3072 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 150.0106 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 167.6006 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) -13.0816 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 69.4719 -DE/DX = 0.0 ! ! D16 D(17,2,3,14) -111.2103 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 64.1934 -DE/DX = 0.0 ! ! D18 D(3,2,17,18) -56.0108 -DE/DX = 0.0 ! ! D19 D(8,2,17,18) -173.8114 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.7144 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 179.804 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) -178.5771 -DE/DX = 0.0 ! ! D23 D(14,3,4,11) 0.5125 -DE/DX = 0.0 ! ! D24 D(2,3,14,15) -178.8986 -DE/DX = 0.0 ! ! D25 D(2,3,14,16) 1.2218 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) 0.3556 -DE/DX = 0.0 ! ! D27 D(4,3,14,16) -179.524 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 27.3083 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) -174.1921 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) -151.8007 -DE/DX = 0.0 ! ! D31 D(11,4,5,9) 6.699 -DE/DX = 0.0 ! ! D32 D(3,4,11,12) 179.8341 -DE/DX = 0.0 ! ! D33 D(3,4,11,13) 0.4237 -DE/DX = 0.0 ! ! D34 D(5,4,11,12) -1.1307 -DE/DX = 0.0 ! ! D35 D(5,4,11,13) 179.4589 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -28.1759 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) 159.2403 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) 174.2356 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) 1.6519 -DE/DX = 0.0 ! ! D40 D(2,17,18,19) 105.7321 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566980 -2.030329 0.539175 2 6 0 1.002409 -1.311829 -0.571799 3 6 0 1.408857 0.110382 -0.412656 4 6 0 0.722483 0.845497 0.682596 5 6 0 -0.250884 0.050327 1.462926 6 6 0 -0.086137 -1.323000 1.569350 7 1 0 0.589718 -3.114505 0.546371 8 1 0 1.321339 -1.823368 -1.481990 9 1 0 -0.834757 0.595846 2.204930 10 1 0 -0.560494 -1.876099 2.380576 11 6 0 0.966212 2.132240 0.972725 12 1 0 0.465333 2.666166 1.766776 13 1 0 1.673982 2.743981 0.433864 14 6 0 2.341123 0.649006 -1.210356 15 1 0 2.681695 1.671761 -1.122265 16 1 0 2.828482 0.107531 -2.008499 17 8 0 -0.748323 -0.862981 -1.213449 18 16 0 -1.631527 -0.004894 -0.407784 19 8 0 -2.008266 1.360407 -0.576327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392876 0.000000 3 C 2.489454 1.487686 0.000000 4 C 2.883596 2.511159 1.486970 0.000000 5 C 2.418956 2.750694 2.505226 1.479410 0.000000 6 C 1.410013 2.401994 2.866695 2.478422 1.387261 7 H 1.084438 2.161078 3.462746 3.964567 3.400418 8 H 2.167256 1.091712 2.211453 3.488108 3.828205 9 H 3.411217 3.837268 3.481557 2.191991 1.090444 10 H 2.164657 3.387858 3.953049 3.454888 2.156167 11 C 4.204085 3.774715 2.490607 1.341375 2.460890 12 H 4.855348 4.645625 3.488867 2.134575 2.729085 13 H 4.902100 4.232253 2.778981 2.138098 3.466966 14 C 3.658863 2.458614 1.339985 2.498373 3.771386 15 H 4.575793 3.467683 2.135783 2.789041 4.232291 16 H 4.021875 2.722725 2.135897 3.495972 4.640750 17 O 2.482824 1.917874 2.498426 2.945701 2.871334 18 S 3.135690 2.944928 3.042573 2.730102 2.325679 19 O 4.401514 4.025547 3.642263 3.050739 2.993869 6 7 8 9 10 6 C 0.000000 7 H 2.170888 0.000000 8 H 3.397357 2.513275 0.000000 9 H 2.155542 4.306582 4.908638 0.000000 10 H 1.090422 2.494182 4.296917 2.493308 0.000000 11 C 3.660885 5.277485 4.668894 2.668768 4.514383 12 H 4.031940 5.909401 5.607419 2.483634 4.696940 13 H 4.574678 5.959039 4.965434 3.747657 5.488872 14 C 4.184156 4.507496 2.688193 4.664034 5.262160 15 H 4.886132 5.483526 3.767745 4.959160 5.947184 16 H 4.831400 4.681980 2.505406 5.604530 5.889306 17 O 2.897254 3.155421 2.297381 3.717655 3.738810 18 S 2.834554 3.938784 3.630453 2.796785 3.524695 19 O 3.936900 5.294790 4.694989 3.114011 4.616740 11 12 13 14 15 11 C 0.000000 12 H 1.080034 0.000000 13 H 1.079601 1.800984 0.000000 14 C 2.975937 4.055963 2.745443 0.000000 15 H 2.746618 3.774608 2.141654 1.081562 0.000000 16 H 4.056500 5.136516 3.774769 1.080624 1.803822 17 O 4.085380 4.775938 4.646653 3.439592 4.265942 18 S 3.636124 4.032381 4.380763 4.105320 4.682472 19 O 3.441337 3.648811 4.061245 4.452557 4.731884 16 17 18 19 16 H 0.000000 17 O 3.790453 0.000000 18 S 4.739896 1.471550 0.000000 19 O 5.197590 2.633787 1.426319 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393419 -2.055859 0.577617 2 6 0 0.903448 -1.392089 -0.535660 3 6 0 1.419828 -0.004539 -0.389831 4 6 0 0.776417 0.800273 0.682261 5 6 0 -0.270384 0.097816 1.456480 6 6 0 -0.217989 -1.282425 1.585644 7 1 0 0.329099 -3.138138 0.600868 8 1 0 1.195478 -1.941797 -1.432530 9 1 0 -0.820947 0.699887 2.179985 10 1 0 -0.748573 -1.782976 2.396168 11 6 0 1.117589 2.067871 0.958091 12 1 0 0.647947 2.652585 1.735278 13 1 0 1.880969 2.612538 0.423182 14 6 0 2.405401 0.445232 -1.178445 15 1 0 2.825305 1.438789 -1.099060 16 1 0 2.861031 -0.145991 -1.959857 17 8 0 -0.794770 -0.815074 -1.214889 18 16 0 -1.619677 0.123438 -0.437599 19 8 0 -1.882961 1.511627 -0.632535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954924 1.1016811 0.9364971 ********************************************************************** 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 -- -1.16840 -1.10720 -1.07129 -1.01437 -0.99007 Alpha occ. eigenvalues -- -0.89904 -0.84811 -0.77213 -0.74855 -0.71660 Alpha occ. eigenvalues -- -0.63359 -0.60733 -0.60120 -0.58671 -0.54653 Alpha occ. eigenvalues -- -0.53934 -0.52507 -0.51867 -0.51035 -0.49100 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44348 -0.43332 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30769 Alpha virt. eigenvalues -- -0.03078 -0.01503 0.02236 0.02839 0.04468 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13393 0.13872 0.15206 Alpha virt. eigenvalues -- 0.16632 0.17304 0.18840 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21168 0.21468 0.21973 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16840 -1.10720 -1.07129 -1.01437 -0.99007 1 1 C 1S 0.07811 -0.28546 -0.14926 0.33855 0.18686 2 1PX -0.00904 0.00752 -0.01288 -0.05061 0.06066 3 1PY 0.04385 -0.11365 -0.05605 0.06455 0.01342 4 1PZ -0.00472 0.01955 -0.00360 0.05450 -0.11474 5 2 C 1S 0.08541 -0.30693 -0.16290 0.07349 0.37940 6 1PX -0.02478 0.03350 -0.03792 -0.08477 0.03940 7 1PY 0.03191 -0.05142 -0.02827 -0.11760 0.01500 8 1PZ 0.02668 -0.07935 -0.05406 0.10505 0.00061 9 3 C 1S 0.09650 -0.29675 -0.24423 -0.34325 0.25807 10 1PX -0.03864 0.04828 -0.00093 -0.09988 0.08171 11 1PY -0.00440 0.03576 -0.00909 -0.13122 -0.13775 12 1PZ 0.01847 -0.03499 -0.02840 0.05450 -0.14813 13 4 C 1S 0.12214 -0.26237 -0.25373 -0.26364 -0.35629 14 1PX -0.03361 0.00497 -0.00988 -0.11122 0.06790 15 1PY -0.03009 0.07158 0.01760 -0.11328 -0.12604 16 1PZ -0.01255 0.01808 0.00649 0.07668 -0.13451 17 5 C 1S 0.13623 -0.25197 -0.18776 0.16749 -0.33898 18 1PX 0.00152 -0.06305 -0.05362 -0.03947 -0.04871 19 1PY -0.01141 0.07129 0.01112 -0.16970 -0.05826 20 1PZ -0.05516 0.04922 0.02272 0.03359 0.00310 21 6 C 1S 0.09758 -0.28310 -0.16278 0.39603 -0.11289 22 1PX 0.00431 -0.04000 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-0.10097 0.01964 42 1PX -0.09385 -0.01984 -0.13295 0.02327 0.05902 43 1PY 0.16058 -0.01278 0.12038 -0.03728 -0.02320 44 1PZ 0.11542 -0.08206 0.09272 0.00979 0.00277 45 18 S 1S 0.61122 0.09361 0.11895 -0.00071 -0.01377 46 1PX 0.10430 -0.14109 0.14529 -0.02206 -0.02977 47 1PY 0.13454 0.27097 -0.30301 0.02931 0.03423 48 1PZ -0.12867 -0.01774 -0.14966 0.05180 -0.03986 49 1D 0 -0.03977 -0.02147 0.01106 -0.00166 -0.00920 50 1D+1 -0.02004 0.00937 -0.03635 0.00886 -0.00191 51 1D-1 0.01502 -0.02116 0.04639 -0.00979 -0.00684 52 1D+2 -0.05951 -0.04308 0.01940 -0.00414 -0.00795 53 1D-2 -0.05835 -0.00225 -0.02864 0.00223 -0.00451 54 19 O 1S 0.47361 0.42962 -0.33885 0.05218 0.09471 55 1PX 0.07185 0.01588 -0.00630 -0.00253 -0.00487 56 1PY -0.25711 -0.15234 0.07582 -0.01190 -0.02037 57 1PZ 0.02076 0.02010 -0.03888 0.01028 -0.00905 6 7 8 9 10 O O O O O Eigenvalues -- -0.89904 -0.84811 -0.77213 -0.74855 -0.71660 1 1 C 1S -0.24216 0.32342 -0.10587 0.11448 -0.23691 2 1PX -0.09570 -0.09891 0.06967 0.05350 -0.02405 3 1PY 0.02701 -0.08050 -0.00934 -0.05525 0.13169 4 1PZ 0.19826 0.16184 -0.17871 -0.08835 0.07239 5 2 C 1S -0.33544 -0.18362 0.25070 0.03578 0.13537 6 1PX 0.05844 -0.05458 0.02300 0.03256 0.13182 7 1PY 0.12471 -0.14163 -0.12689 -0.11892 0.20560 8 1PZ -0.05990 0.06648 -0.16669 0.07634 -0.11320 9 3 C 1S 0.11452 -0.15042 -0.23555 -0.10144 0.18764 10 1PX 0.15810 0.17231 0.10642 0.04907 -0.04397 11 1PY 0.10549 0.14100 -0.17727 -0.00782 -0.17911 12 1PZ -0.11532 -0.08508 -0.21665 -0.03605 -0.06263 13 4 C 1S -0.14365 -0.12558 -0.21664 -0.03468 -0.20505 14 1PX -0.04426 0.13588 -0.14322 -0.08771 0.13456 15 1PY -0.15774 0.24431 0.14899 0.02413 0.07239 16 1PZ -0.02112 0.00194 0.22552 0.04787 -0.10410 17 5 C 1S 0.26473 -0.26038 0.27557 0.04571 -0.13659 18 1PX -0.06629 -0.04461 -0.12064 -0.05998 -0.12161 19 1PY -0.15818 -0.10307 0.05347 0.10345 -0.22543 20 1PZ 0.07081 0.06084 0.16303 -0.06829 0.08524 21 6 C 1S 0.29880 0.26222 -0.04301 -0.15160 0.21142 22 1PX -0.07640 0.01637 -0.08184 0.01042 -0.11090 23 1PY 0.13498 -0.25074 0.19095 0.00714 0.01529 24 1PZ 0.09296 -0.02089 0.09134 -0.08074 0.13654 25 7 H 1S -0.11859 0.19700 -0.04708 0.08141 -0.18726 26 8 H 1S -0.14880 -0.07832 0.24038 0.01699 0.07498 27 9 H 1S 0.11425 -0.11199 0.24349 0.04724 -0.06643 28 10 H 1S 0.15835 0.17145 -0.00713 -0.11085 0.18935 29 11 C 1S -0.31333 0.32630 0.18666 -0.00423 0.24493 30 1PX 0.01844 0.05543 -0.03897 -0.02794 0.09321 31 1PY 0.03381 0.06696 0.13317 0.01888 0.20254 32 1PZ 0.00026 -0.01790 0.10705 0.02069 0.00351 33 12 H 1S -0.13802 0.15015 0.18452 0.01914 0.16158 34 13 H 1S -0.12194 0.20295 0.08706 -0.01000 0.20651 35 14 C 1S 0.37683 0.25401 0.17508 0.10570 -0.22437 36 1PX -0.01631 0.06093 0.11024 0.06736 -0.15781 37 1PY -0.00807 0.06975 -0.04457 0.01535 -0.12654 38 1PZ 0.01200 -0.02090 -0.14256 -0.05514 0.09123 39 15 H 1S 0.16066 0.17274 0.08387 0.07090 -0.19840 40 16 H 1S 0.16670 0.11901 0.18437 0.08552 -0.14790 41 17 O 1S -0.05037 0.05065 0.13580 -0.46265 -0.15596 42 1PX -0.06761 -0.08123 0.09713 -0.18357 -0.01980 43 1PY 0.04204 -0.00059 -0.08557 0.16095 0.08158 44 1PZ -0.00739 -0.02128 -0.03062 0.16084 0.04603 45 18 S 1S 0.04865 -0.00910 -0.07773 0.48626 0.16519 46 1PX 0.00664 -0.04610 -0.00323 0.00175 -0.02103 47 1PY -0.02472 -0.02005 0.01870 -0.05944 -0.01559 48 1PZ 0.02898 -0.06764 0.04461 0.06965 -0.00785 49 1D 0 0.00809 -0.00215 0.00033 0.00771 0.00094 50 1D+1 0.00059 -0.00780 0.00486 0.00259 -0.00358 51 1D-1 0.00380 0.00578 -0.00430 0.00639 -0.00474 52 1D+2 0.00294 -0.01172 -0.00242 0.00998 0.00393 53 1D-2 0.00062 -0.00757 0.00103 0.00606 -0.00179 54 19 O 1S -0.05663 0.04162 0.08304 -0.46899 -0.14913 55 1PX -0.00088 -0.01636 -0.00745 0.04834 0.00598 56 1PY -0.00394 -0.00394 0.03581 -0.22335 -0.09512 57 1PZ 0.00643 -0.01892 0.01490 0.05231 0.00179 11 12 13 14 15 O O O O O Eigenvalues -- -0.63359 -0.60733 -0.60120 -0.58671 -0.54653 1 1 C 1S -0.05135 -0.05321 0.17619 0.04392 -0.02460 2 1PX 0.00563 0.04699 0.10238 -0.22744 0.02607 3 1PY 0.37515 -0.04645 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0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612465 Mulliken charges: 1 1 C -0.339758 2 C 0.122776 3 C -0.021879 4 C 0.069594 5 C -0.345815 6 C -0.005681 7 H 0.166730 8 H 0.143179 9 H 0.167773 10 H 0.136612 11 C -0.358027 12 H 0.161019 13 H 0.158954 14 C -0.319836 15 H 0.161127 16 H 0.156598 17 O -0.610871 18 S 1.169971 19 O -0.612465 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173028 2 C 0.265955 3 C -0.021879 4 C 0.069594 5 C -0.178042 6 C 0.130932 11 C -0.038054 14 C -0.002112 17 O -0.610871 18 S 1.169971 19 O -0.612465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6166 Y= -1.0783 Z= 1.4855 Tot= 1.9364 N-N= 3.495572900706D+02 E-N=-6.274482004334D+02 KE=-3.453930558298D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168399 -0.927439 2 O -1.107203 -1.027428 3 O -1.071287 -0.930958 4 O -1.014366 -1.021950 5 O -0.990067 -1.003300 6 O -0.899037 -0.909161 7 O -0.848113 -0.862476 8 O -0.772132 -0.773523 9 O -0.748548 -0.638215 10 O -0.716596 -0.719265 11 O -0.633588 -0.629359 12 O -0.607333 -0.580553 13 O -0.601201 -0.604337 14 O -0.586715 -0.497727 15 O -0.546532 -0.405685 16 O -0.539337 -0.465028 17 O -0.525074 -0.511793 18 O -0.518665 -0.434500 19 O -0.510349 -0.528862 20 O -0.491001 -0.485158 21 O -0.471879 -0.380338 22 O -0.454013 -0.435180 23 O -0.443484 -0.394795 24 O -0.433316 -0.382362 25 O -0.426180 -0.355188 26 O -0.402679 -0.386042 27 O -0.369120 -0.361189 28 O -0.350102 -0.281370 29 O -0.307685 -0.336472 30 V -0.030783 -0.281985 31 V -0.015035 -0.177784 32 V 0.022364 -0.140988 33 V 0.028391 -0.244841 34 V 0.044685 -0.247374 35 V 0.084176 -0.212012 36 V 0.101584 -0.068010 37 V 0.133926 -0.221187 38 V 0.138723 -0.224522 39 V 0.152062 -0.239704 40 V 0.166322 -0.180795 41 V 0.173035 -0.214222 42 V 0.188397 -0.249075 43 V 0.195926 -0.212932 44 V 0.208020 -0.210096 45 V 0.209857 -0.233979 46 V 0.211682 -0.217182 47 V 0.214680 -0.225433 48 V 0.219727 -0.241869 49 V 0.222769 -0.243520 50 V 0.226995 -0.244671 51 V 0.228407 -0.232242 52 V 0.238936 -0.253144 53 V 0.275046 -0.067963 54 V 0.285029 -0.126673 55 V 0.290431 -0.107170 56 V 0.297711 -0.108785 57 V 0.326594 -0.045362 Total kinetic energy from orbitals=-3.453930558298D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|MPG15|20-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||funky_exo_ts_calc||0,1|C,0.5669799476,-2. 0303291914,0.539174845|C,1.0024088043,-1.3118291197,-0.5717992515|C,1. 4088571821,0.1103818106,-0.4126558457|C,0.7224832931,0.845496587,0.682 5962503|C,-0.2508839022,0.0503268687,1.4629261796|C,-0.0861369527,-1.3 229998722,1.5693500873|H,0.5897182271,-3.1145046075,0.5463707482|H,1.3 213389996,-1.8233680067,-1.4819901855|H,-0.8347573463,0.5958455592,2.2 04930012|H,-0.5604937109,-1.8760992161,2.3805759456|C,0.9662116368,2.1 322396855,0.9727252027|H,0.4653325077,2.6661662131,1.7667759873|H,1.67 39823605,2.7439810936,0.4338644398|C,2.341122712,0.6490063881,-1.21035 55604|H,2.6816953867,1.6717611876,-1.1222654059|H,2.8284820636,0.10753 06735,-2.0084988521|O,-0.7483232424,-0.8629809664,-1.2134489028|S,-1.6 315273157,-0.0048941098,-0.4077840966|O,-2.008265651,1.3604070229,-0.5 763265972||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=8.063e -009|RMSF=1.067e-005|Dipole=0.2861004,-0.4118297,0.573545|PG=C01 [X(C8 H8O2S1)]||@ WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:35:11 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_calc.chk" ----------------- funky_exo_ts_calc ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5669799476,-2.0303291914,0.539174845 C,0,1.0024088043,-1.3118291197,-0.5717992515 C,0,1.4088571821,0.1103818106,-0.4126558457 C,0,0.7224832931,0.845496587,0.6825962503 C,0,-0.2508839022,0.0503268687,1.4629261796 C,0,-0.0861369527,-1.3229998722,1.5693500873 H,0,0.5897182271,-3.1145046075,0.5463707482 H,0,1.3213389996,-1.8233680067,-1.4819901855 H,0,-0.8347573463,0.5958455592,2.204930012 H,0,-0.5604937109,-1.8760992161,2.3805759456 C,0,0.9662116368,2.1322396855,0.9727252027 H,0,0.4653325077,2.6661662131,1.7667759873 H,0,1.6739823605,2.7439810936,0.4338644398 C,0,2.341122712,0.6490063881,-1.2103555604 H,0,2.6816953867,1.6717611876,-1.1222654059 H,0,2.8284820636,0.1075306735,-2.0084988521 O,0,-0.7483232424,-0.8629809664,-1.2134489028 S,0,-1.6315273157,-0.0048941098,-0.4077840966 O,0,-2.008265651,1.3604070229,-0.5763265972 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0844 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4877 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.9179 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.34 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4794 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3873 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.08 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0796 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.955 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.9608 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.4237 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5525 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.9715 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 95.8663 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 117.214 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 93.5233 calculate D2E/DX2 analytically ! ! A9 A(8,2,17) 95.5897 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.1694 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 120.7084 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 124.1184 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2451 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.3449 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.4036 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6316 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 116.2518 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 120.4398 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.7072 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 119.3796 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 120.5008 calculate D2E/DX2 analytically ! ! A22 A(4,11,12) 123.2971 calculate D2E/DX2 analytically ! ! A23 A(4,11,13) 123.6915 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.0091 calculate D2E/DX2 analytically ! ! A25 A(3,14,15) 123.415 calculate D2E/DX2 analytically ! ! A26 A(3,14,16) 123.5076 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 113.0774 calculate D2E/DX2 analytically ! ! A28 A(2,17,18) 120.078 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.693 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.4543 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.1022 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -66.9732 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -158.8222 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 3.6213 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,17) 103.7503 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.2699 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 171.3974 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -172.0453 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 0.6221 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -29.3072 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) 150.0106 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 167.6006 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) -13.0816 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 69.4719 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,14) -111.2103 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) 64.1934 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,18) -56.0108 calculate D2E/DX2 analytically ! ! D19 D(8,2,17,18) -173.8114 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 0.7144 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 179.804 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,5) -178.5771 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,11) 0.5125 calculate D2E/DX2 analytically ! ! D24 D(2,3,14,15) -178.8986 calculate D2E/DX2 analytically ! ! D25 D(2,3,14,16) 1.2218 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,15) 0.3556 calculate D2E/DX2 analytically ! ! D27 D(4,3,14,16) -179.524 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 27.3083 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) -174.1921 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) -151.8007 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,9) 6.699 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,12) 179.8341 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,13) 0.4237 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,12) -1.1307 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,13) 179.4589 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -28.1759 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) 159.2403 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) 174.2356 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) 1.6519 calculate D2E/DX2 analytically ! ! D40 D(2,17,18,19) 105.7321 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 0.566980 -2.030329 0.539175 2 6 0 1.002409 -1.311829 -0.571799 3 6 0 1.408857 0.110382 -0.412656 4 6 0 0.722483 0.845497 0.682596 5 6 0 -0.250884 0.050327 1.462926 6 6 0 -0.086137 -1.323000 1.569350 7 1 0 0.589718 -3.114505 0.546371 8 1 0 1.321339 -1.823368 -1.481990 9 1 0 -0.834757 0.595846 2.204930 10 1 0 -0.560494 -1.876099 2.380576 11 6 0 0.966212 2.132240 0.972725 12 1 0 0.465333 2.666166 1.766776 13 1 0 1.673982 2.743981 0.433864 14 6 0 2.341123 0.649006 -1.210356 15 1 0 2.681695 1.671761 -1.122265 16 1 0 2.828482 0.107531 -2.008499 17 8 0 -0.748323 -0.862981 -1.213449 18 16 0 -1.631527 -0.004894 -0.407784 19 8 0 -2.008266 1.360407 -0.576327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392876 0.000000 3 C 2.489454 1.487686 0.000000 4 C 2.883596 2.511159 1.486970 0.000000 5 C 2.418956 2.750694 2.505226 1.479410 0.000000 6 C 1.410013 2.401994 2.866695 2.478422 1.387261 7 H 1.084438 2.161078 3.462746 3.964567 3.400418 8 H 2.167256 1.091712 2.211453 3.488108 3.828205 9 H 3.411217 3.837268 3.481557 2.191991 1.090444 10 H 2.164657 3.387858 3.953049 3.454888 2.156167 11 C 4.204085 3.774715 2.490607 1.341375 2.460890 12 H 4.855348 4.645625 3.488867 2.134575 2.729085 13 H 4.902100 4.232253 2.778981 2.138098 3.466966 14 C 3.658863 2.458614 1.339985 2.498373 3.771386 15 H 4.575793 3.467683 2.135783 2.789041 4.232291 16 H 4.021875 2.722725 2.135897 3.495972 4.640750 17 O 2.482824 1.917874 2.498426 2.945701 2.871334 18 S 3.135690 2.944928 3.042573 2.730102 2.325679 19 O 4.401514 4.025547 3.642263 3.050739 2.993869 6 7 8 9 10 6 C 0.000000 7 H 2.170888 0.000000 8 H 3.397357 2.513275 0.000000 9 H 2.155542 4.306582 4.908638 0.000000 10 H 1.090422 2.494182 4.296917 2.493308 0.000000 11 C 3.660885 5.277485 4.668894 2.668768 4.514383 12 H 4.031940 5.909401 5.607419 2.483634 4.696940 13 H 4.574678 5.959039 4.965434 3.747657 5.488872 14 C 4.184156 4.507496 2.688193 4.664034 5.262160 15 H 4.886132 5.483526 3.767745 4.959160 5.947184 16 H 4.831400 4.681980 2.505406 5.604530 5.889306 17 O 2.897254 3.155421 2.297381 3.717655 3.738810 18 S 2.834554 3.938784 3.630453 2.796785 3.524695 19 O 3.936900 5.294790 4.694989 3.114011 4.616740 11 12 13 14 15 11 C 0.000000 12 H 1.080034 0.000000 13 H 1.079601 1.800984 0.000000 14 C 2.975937 4.055963 2.745443 0.000000 15 H 2.746618 3.774608 2.141654 1.081562 0.000000 16 H 4.056500 5.136516 3.774769 1.080624 1.803822 17 O 4.085380 4.775938 4.646653 3.439592 4.265942 18 S 3.636124 4.032381 4.380763 4.105320 4.682472 19 O 3.441337 3.648811 4.061245 4.452557 4.731884 16 17 18 19 16 H 0.000000 17 O 3.790453 0.000000 18 S 4.739896 1.471550 0.000000 19 O 5.197590 2.633787 1.426319 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393419 -2.055859 0.577617 2 6 0 0.903448 -1.392089 -0.535660 3 6 0 1.419828 -0.004539 -0.389831 4 6 0 0.776417 0.800273 0.682261 5 6 0 -0.270384 0.097816 1.456480 6 6 0 -0.217989 -1.282425 1.585644 7 1 0 0.329099 -3.138138 0.600868 8 1 0 1.195478 -1.941797 -1.432530 9 1 0 -0.820947 0.699887 2.179985 10 1 0 -0.748573 -1.782976 2.396168 11 6 0 1.117589 2.067871 0.958091 12 1 0 0.647947 2.652585 1.735278 13 1 0 1.880969 2.612538 0.423182 14 6 0 2.405401 0.445232 -1.178445 15 1 0 2.825305 1.438789 -1.099060 16 1 0 2.861031 -0.145991 -1.959857 17 8 0 -0.794770 -0.815074 -1.214889 18 16 0 -1.619677 0.123438 -0.437599 19 8 0 -1.882961 1.511627 -0.632535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954924 1.1016811 0.9364971 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.743453700208 -3.885009922450 1.091537271403 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.707268791256 -2.630667893884 -1.012250756212 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.683085768851 -0.008577541715 -0.736673443388 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 1.467216298475 1.512296179200 1.289286737506 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.510951301895 0.184844693295 2.752348135535 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -0.411939302290 -2.423432884864 2.996432928006 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.621907617918 -5.930220554754 1.135476529085 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.259126313163 -3.669465038909 -2.707089262001 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.551364098531 1.322595191712 4.119573738175 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -1.414598717408 -3.369336274389 4.528102146625 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 C11 Shell 11 SP 6 bf 29 - 32 2.111937407370 3.907710207836 1.810529235044 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 33 - 33 1.224442671798 5.012658884935 3.279200790034 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 34 - 34 3.554515686280 4.936981457437 0.799697929085 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 C14 Shell 14 SP 6 bf 35 - 38 4.545548357429 0.841366268112 -2.226938812799 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.339053303528 2.718916469743 -2.076923201577 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 5.406565899259 -0.275883072149 -3.703592407756 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 O17 Shell 17 SP 6 bf 41 - 44 -1.501897558893 -1.540267465570 -2.295807415300 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 S18 Shell 18 SPD 6 bf 45 - 53 -3.060746116687 0.233264703965 -0.826941614598 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 O19 Shell 19 SP 6 bf 54 - 57 -3.558281081787 2.856560345540 -1.195318609533 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5572900706 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_calc.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) = 0.953542317126E-02 A.U. after 2 cycles NFock= 1 Conv=0.72D-09 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.81D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.27D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16840 -1.10720 -1.07129 -1.01437 -0.99007 Alpha occ. eigenvalues -- -0.89904 -0.84811 -0.77213 -0.74855 -0.71660 Alpha occ. eigenvalues -- -0.63359 -0.60733 -0.60120 -0.58671 -0.54653 Alpha occ. eigenvalues -- -0.53934 -0.52507 -0.51867 -0.51035 -0.49100 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44348 -0.43332 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30769 Alpha virt. eigenvalues -- -0.03078 -0.01503 0.02236 0.02839 0.04468 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13393 0.13872 0.15206 Alpha virt. eigenvalues -- 0.16632 0.17304 0.18840 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21168 0.21468 0.21973 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16840 -1.10720 -1.07129 -1.01437 -0.99007 1 1 C 1S 0.07811 -0.28546 -0.14926 0.33855 0.18686 2 1PX -0.00904 0.00752 -0.01288 -0.05061 0.06066 3 1PY 0.04385 -0.11365 -0.05605 0.06455 0.01342 4 1PZ -0.00472 0.01955 -0.00360 0.05450 -0.11474 5 2 C 1S 0.08541 -0.30693 -0.16290 0.07349 0.37940 6 1PX -0.02478 0.03350 -0.03792 -0.08477 0.03940 7 1PY 0.03191 -0.05142 -0.02827 -0.11760 0.01500 8 1PZ 0.02668 -0.07935 -0.05406 0.10505 0.00061 9 3 C 1S 0.09650 -0.29675 -0.24423 -0.34325 0.25807 10 1PX -0.03864 0.04828 -0.00093 -0.09988 0.08171 11 1PY -0.00440 0.03576 -0.00909 -0.13122 -0.13775 12 1PZ 0.01847 -0.03499 -0.02840 0.05450 -0.14813 13 4 C 1S 0.12214 -0.26237 -0.25373 -0.26364 -0.35629 14 1PX -0.03361 0.00497 -0.00988 -0.11122 0.06790 15 1PY -0.03009 0.07158 0.01760 -0.11328 -0.12604 16 1PZ -0.01255 0.01808 0.00649 0.07668 -0.13451 17 5 C 1S 0.13623 -0.25197 -0.18776 0.16749 -0.33898 18 1PX 0.00152 -0.06305 -0.05362 -0.03947 -0.04871 19 1PY -0.01141 0.07129 0.01112 -0.16970 -0.05826 20 1PZ -0.05516 0.04922 0.02272 0.03359 0.00310 21 6 C 1S 0.09758 -0.28310 -0.16278 0.39603 -0.11289 22 1PX 0.00431 -0.04000 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-0.10097 0.01964 42 1PX -0.09385 -0.01984 -0.13295 0.02327 0.05902 43 1PY 0.16058 -0.01278 0.12038 -0.03728 -0.02320 44 1PZ 0.11542 -0.08206 0.09272 0.00979 0.00277 45 18 S 1S 0.61122 0.09361 0.11895 -0.00071 -0.01377 46 1PX 0.10430 -0.14109 0.14529 -0.02206 -0.02977 47 1PY 0.13454 0.27097 -0.30301 0.02931 0.03423 48 1PZ -0.12867 -0.01774 -0.14966 0.05180 -0.03986 49 1D 0 -0.03977 -0.02147 0.01106 -0.00166 -0.00920 50 1D+1 -0.02004 0.00937 -0.03635 0.00886 -0.00191 51 1D-1 0.01502 -0.02116 0.04639 -0.00979 -0.00684 52 1D+2 -0.05951 -0.04308 0.01940 -0.00414 -0.00795 53 1D-2 -0.05835 -0.00225 -0.02864 0.00223 -0.00451 54 19 O 1S 0.47361 0.42962 -0.33885 0.05218 0.09471 55 1PX 0.07185 0.01588 -0.00630 -0.00253 -0.00487 56 1PY -0.25711 -0.15234 0.07582 -0.01190 -0.02037 57 1PZ 0.02076 0.02010 -0.03888 0.01028 -0.00905 6 7 8 9 10 O O O O O Eigenvalues -- -0.89904 -0.84811 -0.77213 -0.74855 -0.71660 1 1 C 1S -0.24216 0.32342 -0.10587 0.11448 -0.23691 2 1PX -0.09570 -0.09891 0.06967 0.05350 -0.02405 3 1PY 0.02701 -0.08050 -0.00934 -0.05525 0.13169 4 1PZ 0.19826 0.16184 -0.17871 -0.08835 0.07239 5 2 C 1S -0.33544 -0.18362 0.25070 0.03578 0.13537 6 1PX 0.05844 -0.05458 0.02300 0.03256 0.13182 7 1PY 0.12471 -0.14163 -0.12689 -0.11892 0.20560 8 1PZ -0.05990 0.06648 -0.16669 0.07634 -0.11320 9 3 C 1S 0.11452 -0.15042 -0.23555 -0.10144 0.18764 10 1PX 0.15810 0.17231 0.10642 0.04907 -0.04397 11 1PY 0.10549 0.14100 -0.17727 -0.00782 -0.17911 12 1PZ -0.11532 -0.08508 -0.21665 -0.03605 -0.06263 13 4 C 1S -0.14365 -0.12558 -0.21664 -0.03468 -0.20505 14 1PX -0.04426 0.13588 -0.14322 -0.08771 0.13456 15 1PY -0.15774 0.24431 0.14899 0.02413 0.07239 16 1PZ -0.02112 0.00194 0.22552 0.04787 -0.10410 17 5 C 1S 0.26473 -0.26038 0.27557 0.04571 -0.13659 18 1PX -0.06629 -0.04461 -0.12064 -0.05998 -0.12161 19 1PY -0.15818 -0.10307 0.05347 0.10345 -0.22543 20 1PZ 0.07081 0.06084 0.16303 -0.06829 0.08524 21 6 C 1S 0.29880 0.26222 -0.04301 -0.15160 0.21142 22 1PX -0.07640 0.01637 -0.08184 0.01042 -0.11090 23 1PY 0.13498 -0.25074 0.19095 0.00714 0.01529 24 1PZ 0.09296 -0.02089 0.09134 -0.08074 0.13654 25 7 H 1S -0.11859 0.19700 -0.04708 0.08141 -0.18726 26 8 H 1S -0.14880 -0.07832 0.24038 0.01699 0.07498 27 9 H 1S 0.11425 -0.11199 0.24349 0.04724 -0.06643 28 10 H 1S 0.15835 0.17145 -0.00713 -0.11085 0.18935 29 11 C 1S -0.31333 0.32630 0.18666 -0.00423 0.24493 30 1PX 0.01844 0.05543 -0.03897 -0.02794 0.09321 31 1PY 0.03381 0.06696 0.13317 0.01888 0.20254 32 1PZ 0.00026 -0.01790 0.10705 0.02069 0.00351 33 12 H 1S -0.13802 0.15015 0.18452 0.01914 0.16158 34 13 H 1S -0.12194 0.20295 0.08706 -0.01000 0.20651 35 14 C 1S 0.37683 0.25401 0.17508 0.10570 -0.22437 36 1PX -0.01631 0.06093 0.11024 0.06736 -0.15781 37 1PY -0.00807 0.06975 -0.04457 0.01535 -0.12654 38 1PZ 0.01200 -0.02090 -0.14256 -0.05514 0.09123 39 15 H 1S 0.16066 0.17274 0.08387 0.07090 -0.19840 40 16 H 1S 0.16670 0.11901 0.18437 0.08552 -0.14790 41 17 O 1S -0.05037 0.05065 0.13580 -0.46265 -0.15596 42 1PX -0.06761 -0.08123 0.09713 -0.18357 -0.01980 43 1PY 0.04204 -0.00059 -0.08557 0.16095 0.08158 44 1PZ -0.00739 -0.02128 -0.03062 0.16084 0.04603 45 18 S 1S 0.04865 -0.00910 -0.07773 0.48626 0.16519 46 1PX 0.00664 -0.04610 -0.00323 0.00175 -0.02103 47 1PY -0.02472 -0.02005 0.01870 -0.05944 -0.01559 48 1PZ 0.02898 -0.06764 0.04461 0.06965 -0.00785 49 1D 0 0.00809 -0.00215 0.00033 0.00771 0.00094 50 1D+1 0.00059 -0.00780 0.00486 0.00259 -0.00358 51 1D-1 0.00380 0.00578 -0.00430 0.00639 -0.00474 52 1D+2 0.00294 -0.01172 -0.00242 0.00998 0.00393 53 1D-2 0.00062 -0.00757 0.00103 0.00606 -0.00179 54 19 O 1S -0.05663 0.04162 0.08304 -0.46899 -0.14913 55 1PX -0.00088 -0.01636 -0.00745 0.04834 0.00598 56 1PY -0.00394 -0.00394 0.03581 -0.22335 -0.09512 57 1PZ 0.00643 -0.01892 0.01490 0.05231 0.00179 11 12 13 14 15 O O O O O Eigenvalues -- -0.63359 -0.60733 -0.60120 -0.58671 -0.54653 1 1 C 1S -0.05135 -0.05321 0.17619 0.04392 -0.02460 2 1PX 0.00563 0.04699 0.10238 -0.22744 0.02607 3 1PY 0.37515 -0.04645 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0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612465 Mulliken charges: 1 1 C -0.339758 2 C 0.122776 3 C -0.021879 4 C 0.069594 5 C -0.345815 6 C -0.005681 7 H 0.166730 8 H 0.143179 9 H 0.167773 10 H 0.136612 11 C -0.358027 12 H 0.161019 13 H 0.158954 14 C -0.319836 15 H 0.161127 16 H 0.156598 17 O -0.610871 18 S 1.169971 19 O -0.612465 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173029 2 C 0.265955 3 C -0.021879 4 C 0.069594 5 C -0.178042 6 C 0.130932 11 C -0.038054 14 C -0.002112 17 O -0.610871 18 S 1.169971 19 O -0.612465 APT charges: 1 1 C -0.749237 2 C 0.317530 3 C -0.021363 4 C 0.124588 5 C -0.604821 6 C 0.315985 7 H 0.217135 8 H 0.142616 9 H 0.180126 10 H 0.156115 11 C -0.441897 12 H 0.213623 13 H 0.158402 14 C -0.384151 15 H 0.162700 16 H 0.211956 17 O -0.518402 18 S 1.197202 19 O -0.678104 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.532103 2 C 0.460146 3 C -0.021363 4 C 0.124588 5 C -0.424695 6 C 0.472100 11 C -0.069871 14 C -0.009494 17 O -0.518402 18 S 1.197202 19 O -0.678104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6166 Y= -1.0783 Z= 1.4855 Tot= 1.9364 N-N= 3.495572900706D+02 E-N=-6.274482004285D+02 KE=-3.453930558234D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168399 -0.927439 2 O -1.107203 -1.027428 3 O -1.071287 -0.930958 4 O -1.014366 -1.021950 5 O -0.990067 -1.003300 6 O -0.899037 -0.909161 7 O -0.848113 -0.862476 8 O -0.772132 -0.773523 9 O -0.748548 -0.638215 10 O -0.716596 -0.719265 11 O -0.633588 -0.629359 12 O -0.607333 -0.580553 13 O -0.601201 -0.604337 14 O -0.586715 -0.497727 15 O -0.546532 -0.405685 16 O -0.539337 -0.465028 17 O -0.525074 -0.511793 18 O -0.518665 -0.434500 19 O -0.510349 -0.528862 20 O -0.491001 -0.485158 21 O -0.471879 -0.380338 22 O -0.454013 -0.435180 23 O -0.443484 -0.394795 24 O -0.433316 -0.382362 25 O -0.426180 -0.355188 26 O -0.402679 -0.386042 27 O -0.369120 -0.361189 28 O -0.350102 -0.281370 29 O -0.307685 -0.336472 30 V -0.030783 -0.281985 31 V -0.015035 -0.177784 32 V 0.022364 -0.140988 33 V 0.028391 -0.244841 34 V 0.044685 -0.247374 35 V 0.084176 -0.212012 36 V 0.101584 -0.068010 37 V 0.133926 -0.221187 38 V 0.138723 -0.224522 39 V 0.152062 -0.239704 40 V 0.166322 -0.180795 41 V 0.173035 -0.214222 42 V 0.188397 -0.249075 43 V 0.195926 -0.212932 44 V 0.208020 -0.210096 45 V 0.209857 -0.233979 46 V 0.211682 -0.217182 47 V 0.214680 -0.225433 48 V 0.219727 -0.241869 49 V 0.222769 -0.243520 50 V 0.226995 -0.244671 51 V 0.228407 -0.232242 52 V 0.238936 -0.253144 53 V 0.275046 -0.067963 54 V 0.285029 -0.126673 55 V 0.290431 -0.107170 56 V 0.297711 -0.108785 57 V 0.326594 -0.045362 Total kinetic energy from orbitals=-3.453930558234D+01 Exact polarizability: 93.853 -11.191 130.084 -19.077 6.231 92.209 Approx polarizability: 69.746 -17.897 123.305 -17.779 5.512 75.223 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 --- -482.9734 -1.9130 -1.7445 -0.0692 0.0286 0.3244 Low frequencies --- 1.7536 53.3774 97.5862 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.8935628 14.0351217 46.6063892 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 -- -482.9734 53.3774 97.5862 Red. masses -- 9.3134 4.0845 6.4766 Frc consts -- 1.2800 0.0069 0.0363 IR Inten -- 36.8584 0.2385 1.9941 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.07 0.02 0.01 0.07 -0.05 0.06 0.03 2 6 0.45 -0.19 0.25 0.02 0.00 0.06 0.02 0.01 0.03 3 6 0.02 -0.04 0.02 -0.07 0.04 -0.02 0.06 0.00 0.00 4 6 0.01 -0.02 0.00 0.01 -0.01 0.07 0.11 0.02 0.01 5 6 0.24 -0.05 0.29 -0.05 0.01 0.01 -0.02 0.11 -0.07 6 6 -0.02 0.07 0.05 -0.04 0.01 0.03 -0.07 0.11 -0.02 7 1 -0.28 -0.01 -0.07 0.07 0.01 0.10 -0.07 0.07 0.07 8 1 0.31 -0.08 0.14 0.06 -0.03 0.08 0.03 -0.03 0.06 9 1 0.11 0.02 0.13 -0.08 0.02 -0.03 -0.04 0.16 -0.13 10 1 -0.22 -0.06 -0.16 -0.07 0.02 0.01 -0.13 0.16 -0.03 11 6 -0.01 0.00 -0.02 0.15 -0.08 0.21 0.32 -0.06 0.14 12 1 0.01 -0.01 0.00 0.21 -0.12 0.28 0.38 -0.05 0.17 13 1 -0.05 0.01 -0.06 0.21 -0.10 0.28 0.45 -0.16 0.24 14 6 -0.02 0.02 -0.01 -0.25 0.14 -0.19 0.07 -0.05 -0.02 15 1 -0.11 0.06 -0.09 -0.35 0.19 -0.28 0.10 -0.06 -0.04 16 1 0.03 0.00 0.03 -0.32 0.17 -0.25 0.04 -0.07 -0.01 17 8 -0.36 0.13 -0.14 0.00 -0.09 0.02 0.10 0.09 -0.08 18 16 -0.07 0.02 -0.13 0.02 -0.01 -0.04 -0.03 -0.06 -0.05 19 8 -0.04 0.01 0.01 0.13 0.00 -0.14 -0.41 -0.12 0.07 4 5 6 A A A Frequencies -- 146.6910 181.2838 222.2407 Red. masses -- 6.8152 10.3135 5.5506 Frc consts -- 0.0864 0.1997 0.1615 IR Inten -- 5.2232 0.3191 14.8807 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 -0.10 -0.03 0.12 -0.01 -0.22 0.05 -0.09 2 6 -0.04 0.09 -0.12 0.04 0.06 0.00 -0.22 0.10 -0.07 3 6 0.01 0.07 -0.03 0.01 0.07 -0.04 -0.08 0.05 0.04 4 6 0.04 0.04 0.01 -0.02 0.10 -0.08 0.06 0.05 0.12 5 6 0.06 0.01 0.00 -0.11 0.14 -0.15 0.22 0.03 0.28 6 6 0.12 0.01 -0.04 -0.12 0.16 -0.09 0.03 0.02 0.09 7 1 0.10 0.04 -0.13 -0.04 0.12 0.03 -0.38 0.06 -0.21 8 1 -0.12 0.16 -0.19 0.07 0.04 0.02 -0.19 0.12 -0.08 9 1 0.07 -0.03 0.04 -0.18 0.20 -0.24 0.30 0.02 0.34 10 1 0.18 -0.04 -0.03 -0.20 0.18 -0.12 0.07 0.00 0.10 11 6 0.14 -0.02 0.13 0.12 0.04 0.03 0.03 0.10 -0.01 12 1 0.21 -0.07 0.21 0.11 0.05 0.02 0.15 0.11 0.04 13 1 0.16 -0.01 0.17 0.23 -0.02 0.13 -0.11 0.12 -0.20 14 6 0.20 0.00 0.17 0.11 0.03 0.06 -0.06 0.00 0.04 15 1 0.32 -0.06 0.32 0.13 0.02 0.09 0.07 -0.06 0.13 16 1 0.24 0.01 0.18 0.18 0.00 0.12 -0.17 0.02 -0.03 17 8 -0.25 -0.14 0.13 -0.14 -0.14 -0.12 0.04 -0.03 -0.16 18 16 -0.14 -0.01 0.08 -0.14 -0.21 -0.03 0.05 -0.10 -0.05 19 8 0.00 -0.03 -0.33 0.39 -0.03 0.39 0.05 -0.11 -0.04 7 8 9 A A A Frequencies -- 252.8877 296.5601 327.8917 Red. masses -- 4.6275 11.4179 3.0604 Frc consts -- 0.1744 0.5916 0.1939 IR Inten -- 13.9171 40.5897 15.9803 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.01 0.12 0.07 0.00 0.07 -0.02 0.03 -0.03 2 6 -0.13 0.00 -0.03 0.01 0.00 0.05 0.03 0.03 0.01 3 6 -0.13 0.01 -0.05 0.03 -0.01 0.02 0.02 0.05 -0.02 4 6 -0.10 0.01 -0.03 -0.02 -0.02 -0.01 0.02 0.06 -0.02 5 6 -0.02 -0.02 0.03 -0.03 -0.02 -0.01 0.01 0.03 -0.04 6 6 0.24 0.00 0.16 0.13 -0.01 0.11 -0.02 0.04 -0.03 7 1 0.38 0.01 0.24 0.13 0.00 0.10 -0.06 0.03 -0.04 8 1 -0.21 -0.01 -0.05 -0.11 0.00 0.01 0.04 0.03 0.02 9 1 -0.10 -0.04 -0.03 -0.02 -0.02 0.00 0.01 0.03 -0.04 10 1 0.47 -0.01 0.30 0.29 -0.01 0.22 -0.05 0.05 -0.04 11 6 0.00 -0.04 0.10 -0.04 -0.03 0.06 -0.16 0.06 0.19 12 1 0.07 -0.11 0.20 -0.10 -0.06 0.04 -0.32 -0.15 0.26 13 1 -0.01 -0.02 0.12 -0.01 -0.01 0.12 -0.20 0.28 0.37 14 6 0.00 -0.11 0.05 0.00 -0.15 -0.10 0.04 -0.19 -0.12 15 1 0.11 -0.16 0.08 0.05 -0.16 -0.27 0.21 -0.25 -0.31 16 1 0.02 -0.18 0.11 -0.11 -0.27 -0.07 -0.10 -0.40 -0.06 17 8 -0.04 -0.03 -0.08 0.21 0.50 -0.21 -0.08 -0.03 -0.07 18 16 -0.01 0.05 -0.17 -0.27 -0.12 0.13 0.09 0.00 0.06 19 8 -0.02 0.07 0.10 0.20 -0.04 -0.21 -0.02 -0.03 -0.01 10 11 12 A A A Frequencies -- 335.0844 401.4832 427.4442 Red. masses -- 7.3347 2.5837 3.0208 Frc consts -- 0.4852 0.2454 0.3252 IR Inten -- 72.3866 0.0312 2.6889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.03 0.16 -0.02 0.00 0.05 -0.01 0.03 2 6 0.01 -0.09 -0.01 0.02 0.06 0.00 -0.05 0.02 -0.01 3 6 -0.15 -0.04 -0.07 -0.11 0.08 0.06 0.14 -0.07 0.18 4 6 -0.16 0.00 -0.11 -0.06 0.07 0.11 0.16 -0.04 0.16 5 6 -0.15 0.03 -0.06 -0.04 -0.03 0.05 -0.05 0.01 -0.10 6 6 0.04 0.05 0.06 -0.08 -0.06 -0.12 0.06 0.00 0.01 7 1 0.00 0.02 0.12 0.40 -0.03 0.05 0.10 -0.02 0.05 8 1 -0.01 -0.11 0.01 0.07 0.12 -0.03 -0.16 0.08 -0.08 9 1 -0.15 0.05 -0.07 -0.09 -0.11 0.07 -0.17 0.00 -0.19 10 1 0.19 0.06 0.16 -0.27 -0.14 -0.28 0.11 0.02 0.05 11 6 0.08 -0.08 -0.06 0.10 0.07 -0.07 -0.01 0.05 -0.04 12 1 0.24 -0.02 -0.02 0.32 0.24 -0.07 -0.36 0.24 -0.39 13 1 0.17 -0.21 -0.08 0.07 -0.10 -0.30 0.17 -0.05 0.12 14 6 -0.03 0.11 0.16 -0.06 -0.13 0.02 -0.06 0.02 -0.01 15 1 -0.21 0.19 0.31 0.15 -0.21 -0.11 0.09 -0.05 0.14 16 1 0.26 0.22 0.25 -0.21 -0.30 0.05 -0.38 0.19 -0.32 17 8 -0.16 0.08 -0.30 -0.01 0.01 -0.02 -0.12 -0.02 -0.12 18 16 0.21 -0.01 0.19 0.02 0.00 0.02 0.00 0.01 0.00 19 8 -0.01 -0.08 -0.07 0.00 -0.01 -0.01 -0.02 0.01 0.00 13 14 15 A A A Frequencies -- 455.3148 491.0002 550.0991 Red. masses -- 2.7433 3.6161 3.3730 Frc consts -- 0.3351 0.5136 0.6014 IR Inten -- 7.1798 3.2473 3.2788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.10 -0.12 -0.06 0.17 -0.05 -0.06 -0.12 0.10 2 6 0.08 -0.04 0.03 0.07 0.17 0.01 -0.08 0.10 0.17 3 6 -0.02 0.00 0.13 0.12 0.12 0.01 0.07 0.10 -0.01 4 6 -0.09 0.13 -0.01 -0.12 -0.11 0.04 0.06 0.06 -0.01 5 6 -0.05 0.00 -0.08 -0.16 -0.06 0.09 0.06 -0.14 -0.14 6 6 0.17 -0.01 -0.02 0.00 -0.05 0.15 -0.04 -0.17 0.09 7 1 -0.42 -0.08 -0.26 -0.19 0.16 -0.26 0.00 -0.13 -0.07 8 1 0.16 0.07 -0.01 0.09 0.14 0.03 -0.10 0.10 0.16 9 1 -0.08 -0.10 -0.02 -0.16 -0.03 0.05 0.02 -0.13 -0.17 10 1 0.42 0.03 0.17 0.21 -0.17 0.21 -0.08 -0.03 0.13 11 6 0.07 0.09 0.01 0.01 -0.14 -0.08 0.05 0.07 -0.02 12 1 0.04 0.21 -0.10 0.04 0.09 -0.24 0.34 -0.04 0.24 13 1 0.26 -0.07 0.12 0.18 -0.39 -0.10 -0.23 0.20 -0.30 14 6 -0.08 -0.06 0.03 0.10 -0.01 -0.12 0.07 0.06 -0.04 15 1 -0.22 0.02 -0.24 0.23 -0.06 -0.32 -0.15 0.18 -0.31 16 1 0.01 -0.21 0.20 -0.06 -0.19 -0.08 0.31 -0.09 0.21 17 8 0.02 -0.01 0.05 -0.03 -0.03 0.01 -0.06 -0.02 -0.08 18 16 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 19 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 16 17 18 A A A Frequencies -- 596.8212 603.7208 720.9695 Red. masses -- 1.1846 1.4054 3.5498 Frc consts -- 0.2486 0.3018 1.0872 IR Inten -- 5.4558 5.3293 5.5989 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 -0.04 -0.05 0.02 0.04 -0.05 0.02 2 6 -0.05 0.02 0.00 0.02 0.00 0.07 -0.07 0.03 0.02 3 6 0.00 0.01 -0.01 -0.05 0.06 -0.07 0.24 -0.09 0.20 4 6 -0.02 0.02 -0.04 -0.04 0.05 -0.06 -0.22 0.08 -0.20 5 6 0.06 -0.02 0.04 0.03 -0.05 -0.03 0.02 0.03 0.07 6 6 -0.04 -0.02 -0.01 -0.01 -0.05 0.03 -0.02 0.02 -0.07 7 1 0.13 -0.02 0.04 -0.03 -0.05 -0.02 0.10 -0.05 0.05 8 1 -0.08 0.02 -0.01 0.13 -0.04 0.13 -0.32 0.15 -0.14 9 1 0.15 -0.03 0.12 0.08 -0.05 0.02 0.27 -0.03 0.31 10 1 -0.11 -0.02 -0.05 0.01 0.00 0.07 -0.06 0.02 -0.09 11 6 0.01 0.00 0.00 0.02 0.02 0.00 0.01 -0.03 0.01 12 1 -0.39 0.18 -0.36 -0.12 0.09 -0.13 0.30 -0.17 0.30 13 1 0.43 -0.19 0.42 0.21 -0.07 0.19 -0.03 -0.02 -0.03 14 6 0.01 0.01 -0.01 0.02 0.01 0.00 0.00 0.03 -0.03 15 1 -0.20 0.12 -0.20 0.48 -0.21 0.43 0.06 0.00 0.00 16 1 0.24 -0.09 0.20 -0.37 0.21 -0.38 -0.30 0.16 -0.31 17 8 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.03 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3079 823.6085 840.7444 Red. masses -- 1.4033 5.1101 2.8427 Frc consts -- 0.5021 2.0423 1.1839 IR Inten -- 112.2499 0.7745 1.6287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.02 0.00 0.30 -0.04 0.06 0.05 0.02 2 6 0.03 0.00 -0.01 0.08 -0.03 -0.18 0.01 0.15 0.07 3 6 0.01 0.00 0.02 0.02 -0.14 0.10 -0.09 0.04 0.10 4 6 0.01 -0.02 0.01 0.00 0.12 -0.12 0.04 -0.10 -0.09 5 6 0.00 0.02 0.00 0.09 -0.17 -0.09 0.12 0.01 -0.11 6 6 -0.03 -0.01 -0.04 -0.14 -0.15 0.23 0.04 0.03 -0.01 7 1 0.44 -0.01 0.22 0.25 0.26 -0.07 -0.30 0.07 -0.31 8 1 0.49 -0.13 0.21 0.19 -0.15 -0.06 0.17 0.21 0.08 9 1 0.37 -0.03 0.33 -0.05 -0.03 -0.30 0.28 0.10 -0.06 10 1 0.35 0.04 0.23 -0.13 -0.26 0.14 -0.22 0.12 -0.13 11 6 0.00 -0.01 0.00 0.06 0.12 0.00 0.00 -0.15 -0.07 12 1 0.00 -0.02 0.01 0.03 -0.04 0.11 -0.21 -0.39 0.01 13 1 -0.05 0.02 -0.03 0.07 0.26 0.17 -0.05 0.04 0.09 14 6 0.00 0.00 0.01 -0.10 -0.08 0.06 -0.12 -0.01 0.12 15 1 -0.03 0.01 -0.05 -0.27 0.00 0.16 0.01 -0.07 -0.04 16 1 -0.01 -0.02 0.01 -0.07 0.08 -0.03 -0.29 -0.25 0.18 17 8 0.02 -0.07 -0.08 0.00 0.01 0.03 0.03 -0.04 -0.03 18 16 -0.03 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 19 8 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 22 23 24 A A A Frequencies -- 856.0897 916.8386 947.1519 Red. masses -- 2.6350 1.4185 1.5576 Frc consts -- 1.1378 0.7025 0.8233 IR Inten -- 6.6213 2.7866 7.9045 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.07 0.08 0.04 0.05 -0.02 0.01 0.02 2 6 0.02 -0.06 -0.04 0.03 0.00 0.01 0.03 -0.12 -0.07 3 6 0.01 -0.03 -0.05 -0.02 -0.01 -0.02 0.00 0.04 0.00 4 6 -0.03 0.04 0.03 0.03 0.00 0.03 0.00 0.00 0.01 5 6 -0.03 0.00 0.05 -0.07 -0.01 -0.06 0.03 -0.02 -0.05 6 6 0.05 -0.02 0.04 -0.07 -0.02 -0.03 -0.02 0.00 0.04 7 1 -0.68 0.04 -0.28 -0.35 0.05 -0.21 -0.06 0.01 0.19 8 1 0.06 -0.17 0.04 -0.26 0.04 -0.10 -0.29 -0.09 -0.18 9 1 -0.03 -0.06 0.10 0.56 -0.07 0.48 0.18 0.02 0.04 10 1 -0.38 -0.10 -0.27 0.28 -0.01 0.21 -0.06 0.08 0.06 11 6 0.00 0.05 0.03 0.01 0.02 0.01 -0.02 0.00 0.03 12 1 0.06 0.15 -0.02 0.01 0.07 -0.02 0.08 0.14 -0.03 13 1 0.05 -0.04 -0.01 -0.05 0.03 -0.06 0.01 -0.14 -0.09 14 6 0.03 -0.01 -0.03 -0.01 -0.03 -0.01 0.01 0.13 0.06 15 1 -0.02 0.01 0.08 -0.09 0.00 0.12 0.42 -0.06 -0.45 16 1 0.09 0.11 -0.08 0.09 0.07 -0.01 -0.36 -0.39 0.17 17 8 0.10 -0.14 -0.13 -0.02 0.03 0.02 0.01 -0.01 0.00 18 16 -0.05 0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 19 8 -0.04 0.14 -0.01 0.01 -0.04 0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.8922 980.5322 989.3657 Red. masses -- 1.5538 1.5751 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4798 2.6758 47.8439 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.03 0.00 0.01 0.10 -0.01 0.05 2 6 0.01 -0.03 0.00 0.04 0.02 0.03 -0.12 -0.01 -0.06 3 6 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 -0.01 0.01 4 6 0.03 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 5 6 -0.08 0.01 0.10 0.11 0.00 0.03 0.03 0.00 0.02 6 6 -0.05 -0.03 -0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 7 1 -0.06 -0.03 -0.04 -0.05 0.00 -0.08 -0.39 0.01 -0.15 8 1 -0.16 0.02 -0.09 -0.31 0.15 -0.18 0.62 -0.27 0.35 9 1 -0.19 -0.03 0.02 -0.31 0.12 -0.39 -0.16 0.01 -0.14 10 1 0.23 -0.15 0.10 0.52 0.09 0.39 0.24 0.01 0.14 11 6 0.11 0.03 -0.10 -0.04 -0.01 0.02 -0.01 0.01 0.00 12 1 -0.30 -0.45 0.08 0.11 0.11 0.01 0.07 0.02 0.03 13 1 -0.05 0.56 0.33 0.07 -0.21 -0.04 0.03 -0.05 0.00 14 6 0.01 0.05 0.01 -0.02 -0.02 0.00 0.02 0.04 0.02 15 1 0.15 -0.02 -0.13 -0.03 -0.02 0.11 0.07 0.02 -0.20 16 1 -0.10 -0.12 0.06 0.04 0.03 0.00 -0.11 -0.08 0.01 17 8 0.01 -0.02 -0.01 0.04 -0.04 -0.03 -0.04 0.04 0.02 18 16 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.01 19 8 0.00 0.02 0.00 -0.01 0.05 -0.01 0.01 -0.05 0.00 28 29 30 A A A Frequencies -- 1028.5575 1039.6185 1138.6176 Red. masses -- 1.3860 1.3606 1.5367 Frc consts -- 0.8639 0.8664 1.1738 IR Inten -- 34.0809 102.8954 7.8766 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 -0.02 2 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 3 6 0.02 -0.01 0.02 -0.04 0.02 -0.03 -0.01 0.02 0.01 4 6 -0.04 0.02 -0.04 -0.01 0.00 -0.01 0.03 0.00 -0.04 5 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.05 0.04 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.11 7 1 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.08 -0.12 -0.23 8 1 0.04 -0.01 0.02 -0.06 0.01 -0.02 0.33 0.47 -0.25 9 1 -0.06 0.01 -0.06 -0.03 0.01 -0.03 0.27 0.59 -0.16 10 1 0.03 0.01 0.02 0.02 0.00 0.01 -0.11 0.05 0.10 11 6 0.11 -0.05 0.11 0.04 -0.02 0.03 -0.01 0.01 0.02 12 1 -0.44 0.22 -0.43 -0.16 0.07 -0.15 0.06 0.09 -0.01 13 1 -0.45 0.20 -0.44 -0.15 0.07 -0.15 0.00 -0.02 -0.02 14 6 -0.04 0.02 -0.04 0.11 -0.06 0.11 0.00 0.00 0.00 15 1 0.16 -0.08 0.14 -0.45 0.22 -0.42 0.00 0.00 -0.01 16 1 0.14 -0.08 0.14 -0.44 0.23 -0.43 0.02 0.03 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1766 1168.0343 1182.6616 Red. masses -- 1.4811 9.6149 1.0941 Frc consts -- 1.1464 7.7287 0.9016 IR Inten -- 32.0016 180.9420 7.8047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.03 0.02 0.00 -0.01 0.02 0.00 2 6 0.02 -0.04 -0.08 -0.09 0.00 -0.03 -0.02 0.00 0.03 3 6 0.00 0.09 0.04 0.01 0.04 0.03 0.00 0.03 0.01 4 6 -0.06 0.00 0.06 -0.01 0.00 0.02 0.04 0.00 -0.04 5 6 0.05 -0.04 -0.03 0.01 -0.05 -0.04 -0.01 -0.02 0.00 6 6 -0.02 0.01 0.01 0.00 0.03 -0.03 0.00 0.00 -0.02 7 1 -0.28 0.01 0.47 -0.31 0.05 0.52 -0.28 0.05 0.56 8 1 0.20 0.34 -0.24 0.24 0.09 0.03 0.07 0.20 -0.07 9 1 -0.07 -0.23 0.05 0.02 -0.24 0.15 0.09 0.17 -0.09 10 1 -0.14 0.45 0.20 0.02 0.04 0.00 0.21 -0.62 -0.26 11 6 0.03 -0.03 -0.04 0.00 -0.01 -0.03 -0.01 0.00 0.01 12 1 -0.12 -0.18 0.02 0.00 -0.10 0.06 0.03 0.05 -0.01 13 1 -0.01 0.08 0.05 0.03 0.00 0.03 0.01 -0.04 -0.03 14 6 0.02 -0.04 -0.04 0.01 -0.01 -0.02 0.00 -0.01 0.00 15 1 -0.07 0.02 0.07 -0.01 0.01 0.00 -0.03 0.00 0.03 16 1 0.15 0.16 -0.08 0.09 0.07 -0.02 0.00 0.01 0.00 17 8 0.00 -0.01 -0.01 -0.12 0.15 0.13 0.01 -0.01 -0.01 18 16 -0.01 0.03 0.00 0.12 -0.32 -0.03 -0.01 0.01 0.00 19 8 0.01 -0.04 0.01 -0.10 0.49 -0.07 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1243.9559 1305.8626 1328.8536 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2716 1.3426 1.3014 IR Inten -- 0.6705 15.7705 19.1475 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.02 -0.01 -0.05 -0.01 0.04 0.01 2 6 0.01 -0.02 -0.04 0.02 0.09 0.00 -0.01 0.01 0.04 3 6 0.01 0.11 0.06 0.02 -0.05 -0.04 -0.02 -0.08 -0.02 4 6 -0.08 0.00 0.08 0.03 -0.02 -0.04 -0.06 -0.03 0.05 5 6 0.03 -0.01 -0.02 -0.05 -0.05 0.05 0.02 -0.03 -0.02 6 6 0.01 -0.02 -0.01 0.02 -0.04 -0.02 0.02 0.01 -0.03 7 1 -0.02 -0.02 0.02 -0.19 0.01 0.40 0.02 0.03 -0.02 8 1 -0.25 -0.55 0.21 -0.07 -0.14 0.10 0.06 0.16 -0.04 9 1 0.30 0.56 -0.27 0.05 0.17 -0.06 0.09 0.11 -0.08 10 1 0.02 -0.04 -0.02 -0.13 0.39 0.15 0.02 0.01 -0.03 11 6 0.02 -0.02 -0.03 -0.01 0.00 0.01 0.00 -0.03 -0.02 12 1 -0.08 -0.13 0.02 0.24 0.31 -0.09 0.25 0.32 -0.11 13 1 -0.01 0.08 0.06 -0.06 0.26 0.19 -0.10 0.41 0.31 14 6 0.01 -0.03 -0.03 0.00 0.01 0.00 -0.02 0.00 0.02 15 1 -0.07 0.02 0.08 -0.19 0.07 0.23 0.32 -0.12 -0.40 16 1 0.11 0.11 -0.05 -0.24 -0.30 0.09 0.25 0.34 -0.09 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5217 1371.1386 1433.9752 Red. masses -- 1.3759 2.4258 4.2653 Frc consts -- 1.4654 2.6870 5.1675 IR Inten -- 4.7619 26.3379 10.1653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.01 -0.05 -0.02 0.04 -0.21 -0.04 2 6 -0.02 -0.08 -0.01 0.01 -0.03 -0.06 0.12 0.23 -0.12 3 6 0.03 0.06 0.00 -0.02 0.19 0.12 0.00 -0.12 -0.05 4 6 -0.05 -0.03 0.04 0.15 -0.03 -0.17 -0.09 0.00 0.09 5 6 0.05 0.03 -0.04 -0.04 0.04 0.04 0.11 0.25 -0.11 6 6 -0.01 0.04 0.01 -0.02 0.00 0.04 -0.11 -0.02 0.18 7 1 0.13 -0.02 -0.27 0.00 -0.04 -0.03 -0.19 -0.15 0.34 8 1 0.08 0.13 -0.09 -0.17 -0.35 0.10 -0.09 -0.31 0.10 9 1 -0.05 -0.13 0.04 -0.22 -0.33 0.18 -0.17 -0.31 0.20 10 1 0.09 -0.26 -0.11 -0.03 0.00 0.04 0.05 -0.47 -0.03 11 6 -0.01 -0.05 -0.02 -0.04 -0.07 0.01 -0.01 -0.03 -0.01 12 1 0.24 0.27 -0.11 0.31 0.36 -0.13 0.01 0.01 -0.01 13 1 -0.10 0.34 0.27 -0.07 0.15 0.14 -0.04 0.07 0.08 14 6 0.04 0.01 -0.04 -0.05 -0.06 0.02 -0.02 0.00 0.02 15 1 -0.28 0.12 0.36 0.08 -0.07 -0.12 0.06 -0.04 -0.10 16 1 -0.23 -0.33 0.07 0.26 0.36 -0.07 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.1789 1600.3595 1761.1761 Red. masses -- 9.7038 8.6317 9.9173 Frc consts -- 12.7132 13.0251 18.1237 IR Inten -- 233.3620 50.8479 3.2477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.06 0.51 0.13 0.21 -0.28 -0.01 0.00 0.02 2 6 0.21 0.11 -0.22 -0.16 -0.22 0.26 0.00 -0.02 -0.01 3 6 -0.03 -0.01 0.01 -0.01 0.03 0.02 0.17 0.01 -0.17 4 6 0.02 -0.02 -0.07 -0.02 0.01 0.03 0.15 0.63 0.15 5 6 0.00 0.22 0.10 0.05 0.43 -0.05 -0.04 -0.05 0.03 6 6 0.18 -0.41 -0.25 0.02 -0.46 0.01 0.00 -0.02 -0.01 7 1 -0.07 0.00 -0.07 -0.13 0.15 0.28 0.01 -0.01 0.00 8 1 0.09 0.15 -0.24 0.01 0.16 0.07 0.04 0.02 -0.04 9 1 -0.07 0.28 -0.12 -0.13 0.02 0.12 0.06 0.12 -0.03 10 1 -0.06 -0.01 -0.09 -0.18 0.20 0.21 0.00 0.00 0.03 11 6 -0.01 0.01 0.02 -0.02 -0.06 -0.01 -0.13 -0.49 -0.11 12 1 0.01 0.05 -0.01 0.03 0.00 -0.03 0.11 -0.15 -0.19 13 1 0.01 -0.07 -0.01 -0.05 0.00 0.04 -0.19 -0.14 0.14 14 6 -0.02 -0.02 0.02 0.04 0.02 -0.03 -0.12 -0.05 0.10 15 1 0.02 -0.03 -0.03 0.01 0.04 0.03 -0.03 -0.08 -0.01 16 1 0.00 0.02 -0.01 0.00 -0.02 -0.02 -0.06 0.02 0.07 17 8 -0.09 0.07 0.02 0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6284 2723.0381 2728.1435 Red. masses -- 9.8018 1.0946 1.0950 Frc consts -- 18.0442 4.7818 4.8015 IR Inten -- 3.6900 37.0468 40.8739 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.06 0.03 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.48 0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.10 -0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 8 1 0.07 0.09 -0.03 0.04 -0.08 -0.13 0.00 0.00 0.00 9 1 -0.04 -0.01 0.03 0.01 -0.01 -0.01 -0.06 0.07 0.08 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 -0.03 11 6 0.05 0.17 0.03 0.01 0.00 -0.01 -0.06 0.00 0.06 12 1 -0.07 0.02 0.08 -0.03 0.04 0.05 0.26 -0.40 -0.47 13 1 0.07 0.05 -0.05 -0.05 -0.04 0.04 0.50 0.40 -0.33 14 6 -0.39 -0.18 0.31 0.00 -0.08 -0.04 0.00 -0.01 0.00 15 1 -0.09 -0.27 -0.03 0.31 0.65 0.02 0.03 0.07 0.00 16 1 -0.11 0.17 0.20 -0.30 0.32 0.48 -0.03 0.04 0.05 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1282 2743.3535 2753.0393 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1682 23.7505 127.2573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 2 6 0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 -0.02 0.03 0.02 0.03 -0.03 -0.04 6 6 0.00 0.00 0.00 0.03 0.03 -0.04 0.02 0.01 -0.03 7 1 -0.01 -0.14 0.00 0.01 0.10 0.00 0.01 0.23 -0.01 8 1 -0.26 0.49 0.80 -0.03 0.05 0.09 0.01 -0.02 -0.03 9 1 -0.05 0.06 0.07 0.28 -0.30 -0.36 -0.41 0.45 0.53 10 1 0.02 0.02 -0.02 -0.39 -0.37 0.61 -0.25 -0.25 0.40 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 12 1 -0.01 0.01 0.02 0.02 -0.04 -0.04 0.00 0.00 0.00 13 1 -0.01 -0.01 0.01 0.05 0.04 -0.03 -0.07 -0.05 0.05 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.12 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 16 1 -0.04 0.04 0.06 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0417 2779.5083 2788.2671 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3904 220.4948 122.7817 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 0.94 -0.03 -0.01 -0.13 0.00 0.00 -0.08 0.00 8 1 -0.04 0.07 0.11 0.01 -0.02 -0.04 0.01 -0.02 -0.03 9 1 0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 0.04 0.05 10 1 0.10 0.10 -0.16 -0.01 -0.01 0.01 -0.02 -0.02 0.04 11 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.01 -0.05 -0.01 12 1 -0.01 0.01 0.01 0.15 -0.18 -0.24 -0.28 0.35 0.47 13 1 0.02 0.02 -0.01 -0.22 -0.16 0.15 0.43 0.30 -0.30 14 6 -0.01 0.00 0.01 -0.04 -0.02 0.04 -0.02 -0.01 0.02 15 1 0.04 0.11 0.01 0.23 0.54 0.04 0.12 0.28 0.02 16 1 0.05 -0.07 -0.09 0.28 -0.35 -0.47 0.14 -0.18 -0.24 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.092801638.170211927.11885 X 0.99024 0.11596 -0.07725 Y -0.11444 0.99314 0.02385 Z 0.07949 -0.01478 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29549 1.10168 0.93650 1 imaginary frequencies ignored. Zero-point vibrational energy 344637.1 (Joules/Mol) 82.37024 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.80 140.40 211.06 260.83 319.75 (Kelvin) 363.85 426.68 471.76 482.11 577.64 615.00 655.10 706.44 791.47 858.69 868.62 1037.31 1121.25 1184.99 1209.64 1231.72 1319.12 1362.74 1366.68 1410.77 1423.47 1479.86 1495.78 1638.21 1649.09 1680.54 1701.58 1789.77 1878.84 1911.92 1934.46 1972.76 2063.17 2145.47 2302.56 2533.94 2543.22 3917.84 3925.19 3936.67 3947.07 3961.00 3986.91 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095520 Sum of electronic and zero-point Energies= 0.140801 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.800 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.849 27.670 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.710 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.270 Vibration 9 0.716 1.605 1.235 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.411 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115881D-43 -43.935988 -101.166350 Total V=0 0.276533D+17 16.441748 37.858523 Vib (Bot) 0.180313D-57 -57.743972 -132.960409 Vib (Bot) 1 0.387154D+01 0.587884 1.353654 Vib (Bot) 2 0.210401D+01 0.323048 0.743845 Vib (Bot) 3 0.138359D+01 0.141008 0.324684 Vib (Bot) 4 0.110744D+01 0.044321 0.102054 Vib (Bot) 5 0.889203D+00 -0.050999 -0.117429 Vib (Bot) 6 0.770712D+00 -0.113108 -0.260441 Vib (Bot) 7 0.642512D+00 -0.192119 -0.442370 Vib (Bot) 8 0.570579D+00 -0.243685 -0.561104 Vib (Bot) 9 0.555857D+00 -0.255037 -0.587244 Vib (Bot) 10 0.443462D+00 -0.353143 -0.813142 Vib (Bot) 11 0.408441D+00 -0.388871 -0.895408 Vib (Bot) 12 0.375005D+00 -0.425962 -0.980815 Vib (Bot) 13 0.337395D+00 -0.471861 -1.086500 Vib (Bot) 14 0.285253D+00 -0.544769 -1.254377 Vib (Bot) 15 0.251009D+00 -0.600310 -1.382265 Vib (Bot) 16 0.246385D+00 -0.608385 -1.400858 Vib (V=0) 0.430292D+03 2.633763 6.064464 Vib (V=0) 1 0.440370D+01 0.643818 1.482445 Vib (V=0) 2 0.266260D+01 0.425307 0.979305 Vib (V=0) 3 0.197117D+01 0.294723 0.678625 Vib (V=0) 4 0.171508D+01 0.234285 0.539462 Vib (V=0) 5 0.152014D+01 0.181883 0.418802 Vib (V=0) 6 0.141869D+01 0.151888 0.349736 Vib (V=0) 7 0.131414D+01 0.118641 0.273181 Vib (V=0) 8 0.125866D+01 0.099907 0.230045 Vib (V=0) 9 0.124765D+01 0.096092 0.221260 Vib (V=0) 10 0.116833D+01 0.067564 0.155571 Vib (V=0) 11 0.114562D+01 0.059040 0.135945 Vib (V=0) 12 0.112500D+01 0.051154 0.117786 Vib (V=0) 13 0.110319D+01 0.042649 0.098204 Vib (V=0) 14 0.107565D+01 0.031670 0.072922 Vib (V=0) 15 0.105947D+01 0.025088 0.057768 Vib (V=0) 16 0.105741D+01 0.024243 0.055822 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750707D+06 5.875470 13.528770 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012333 0.000010518 0.000032106 2 6 -0.000033520 0.000009749 -0.000022599 3 6 0.000002349 -0.000002158 -0.000002359 4 6 -0.000006808 0.000002602 -0.000012422 5 6 -0.000002081 0.000011747 0.000011018 6 6 0.000016684 -0.000036361 -0.000009629 7 1 0.000000551 0.000000234 0.000001972 8 1 0.000008575 -0.000004250 0.000002769 9 1 -0.000001368 0.000003985 0.000003329 10 1 -0.000000913 0.000000048 -0.000000479 11 6 0.000002176 -0.000001272 0.000004521 12 1 -0.000000846 0.000000340 -0.000000016 13 1 0.000001006 0.000000493 0.000000314 14 6 0.000004912 -0.000002947 0.000003178 15 1 0.000000739 -0.000000044 -0.000000159 16 1 -0.000000190 0.000000156 -0.000000075 17 8 0.000013255 -0.000003535 -0.000002274 18 16 -0.000023398 0.000004348 -0.000014335 19 8 0.000006544 0.000006345 0.000005139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036361 RMS 0.000010665 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033663 RMS 0.000008645 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 --- -0.07495 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01960 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04713 Eigenvalues --- 0.05446 0.07221 0.07905 0.08500 0.08532 Eigenvalues --- 0.08611 0.10139 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14736 0.15128 0.16089 Eigenvalues --- 0.18495 0.22388 0.25907 0.26452 0.26828 Eigenvalues --- 0.26897 0.27045 0.27600 0.27924 0.28068 Eigenvalues --- 0.28528 0.36633 0.37093 0.39174 0.44800 Eigenvalues --- 0.50192 0.53858 0.62497 0.75612 0.76648 Eigenvalues --- 0.81720 Eigenvectors required to have negative eigenvalues: R6 R18 D28 D36 R2 1 -0.76462 0.23253 0.18912 -0.18351 -0.16938 D37 R1 R11 D1 D30 1 -0.16463 0.16228 0.15561 0.15019 0.14114 Angle between quadratic step and forces= 71.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031996 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63215 0.00002 0.00000 -0.00001 -0.00001 2.63214 R2 2.66454 -0.00002 0.00000 0.00000 0.00000 2.66454 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81132 0.00000 0.00000 0.00000 0.00000 2.81132 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62426 0.00001 0.00000 -0.00001 -0.00001 3.62425 R7 2.80997 0.00001 0.00000 0.00001 0.00001 2.80997 R8 2.53221 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79568 0.00001 0.00000 0.00000 0.00000 2.79568 R10 2.53483 0.00000 0.00000 0.00001 0.00001 2.53484 R11 2.62154 0.00002 0.00000 -0.00002 -0.00002 2.62153 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78083 0.00001 0.00000 -0.00004 -0.00004 2.78079 R19 2.69535 0.00000 0.00000 -0.00001 -0.00001 2.69534 A1 2.05870 0.00001 0.00000 0.00002 0.00002 2.05872 A2 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A3 2.10179 -0.00001 0.00000 -0.00003 -0.00003 2.10176 A4 2.08658 -0.00001 0.00000 -0.00012 -0.00012 2.08647 A5 2.11135 0.00000 0.00000 -0.00001 -0.00001 2.11134 A6 1.67318 0.00003 0.00000 0.00021 0.00021 1.67339 A7 2.04577 0.00001 0.00000 0.00002 0.00002 2.04579 A8 1.63229 -0.00001 0.00000 0.00007 0.00007 1.63235 A9 1.66835 -0.00001 0.00000 0.00005 0.00005 1.66841 A10 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A11 2.10676 0.00000 0.00000 -0.00001 -0.00001 2.10675 A12 2.16628 0.00000 0.00000 0.00002 0.00002 2.16630 A13 2.01141 0.00000 0.00000 0.00003 0.00003 2.01144 A14 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A15 2.11889 -0.00001 0.00000 -0.00003 -0.00003 2.11887 A16 2.08797 -0.00001 0.00000 0.00002 0.00002 2.08798 A17 2.02898 0.00000 0.00000 0.00001 0.00001 2.02899 A18 2.10207 0.00001 0.00000 0.00005 0.00005 2.10212 A19 2.08928 0.00000 0.00000 0.00001 0.00001 2.08930 A20 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A21 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A22 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00001 0.00001 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09576 0.00003 0.00000 0.00007 0.00007 2.09583 A29 2.28102 0.00000 0.00000 0.00006 0.00006 2.28108 D1 0.53153 0.00001 0.00000 0.00028 0.00028 0.53181 D2 -2.91648 -0.00001 0.00000 -0.00009 -0.00009 -2.91657 D3 -1.16890 0.00000 0.00000 0.00010 0.00010 -1.16880 D4 -2.77197 0.00001 0.00000 0.00020 0.00020 -2.77177 D5 0.06320 -0.00001 0.00000 -0.00018 -0.00018 0.06303 D6 1.81078 0.00000 0.00000 0.00002 0.00002 1.81080 D7 -0.02216 0.00000 0.00000 -0.00017 -0.00017 -0.02233 D8 2.99145 0.00000 0.00000 -0.00014 -0.00014 2.99131 D9 -3.00276 0.00000 0.00000 -0.00008 -0.00008 -3.00284 D10 0.01086 0.00000 0.00000 -0.00006 -0.00006 0.01080 D11 -0.51151 -0.00001 0.00000 -0.00044 -0.00044 -0.51195 D12 2.61818 -0.00001 0.00000 -0.00070 -0.00070 2.61748 D13 2.92518 0.00001 0.00000 -0.00008 -0.00008 2.92510 D14 -0.22832 0.00000 0.00000 -0.00034 -0.00034 -0.22865 D15 1.21251 0.00002 0.00000 -0.00018 -0.00018 1.21234 D16 -1.94099 0.00002 0.00000 -0.00043 -0.00043 -1.94142 D17 1.12039 0.00000 0.00000 -0.00001 -0.00001 1.12037 D18 -0.97757 0.00001 0.00000 0.00007 0.00007 -0.97750 D19 -3.03358 0.00000 0.00000 0.00003 0.00003 -3.03355 D20 0.01247 0.00001 0.00000 0.00047 0.00047 0.01294 D21 3.13817 0.00000 0.00000 0.00031 0.00031 3.13848 D22 -3.11676 0.00001 0.00000 0.00074 0.00074 -3.11602 D23 0.00895 0.00001 0.00000 0.00057 0.00057 0.00952 D24 -3.12237 0.00000 0.00000 0.00019 0.00019 -3.12218 D25 0.02133 0.00000 0.00000 0.00020 0.00020 0.02153 D26 0.00621 0.00000 0.00000 -0.00009 -0.00009 0.00612 D27 -3.13328 0.00000 0.00000 -0.00008 -0.00008 -3.13336 D28 0.47662 0.00000 0.00000 -0.00037 -0.00037 0.47625 D29 -3.04022 0.00000 0.00000 -0.00013 -0.00013 -3.04035 D30 -2.64942 0.00000 0.00000 -0.00021 -0.00021 -2.64963 D31 0.11692 0.00000 0.00000 0.00003 0.00003 0.11695 D32 3.13870 0.00000 0.00000 0.00005 0.00005 3.13875 D33 0.00739 0.00000 0.00000 0.00011 0.00011 0.00750 D34 -0.01973 0.00000 0.00000 -0.00012 -0.00012 -0.01985 D35 3.13215 0.00000 0.00000 -0.00007 -0.00007 3.13208 D36 -0.49176 0.00000 0.00000 0.00020 0.00020 -0.49156 D37 2.77927 0.00000 0.00000 0.00018 0.00018 2.77944 D38 3.04099 0.00000 0.00000 -0.00004 -0.00004 3.04095 D39 0.02883 0.00000 0.00000 -0.00006 -0.00006 0.02877 D40 1.84537 -0.00002 0.00000 -0.00043 -0.00043 1.84495 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000946 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-2.219760D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9179 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,14) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3873 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0904 -DE/DX = 0.0 ! ! R14 R(11,12) 1.08 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0796 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0806 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.955 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.9608 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.4237 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5525 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9715 -DE/DX = 0.0 ! ! A6 A(1,2,17) 95.8663 -DE/DX = 0.0 ! ! A7 A(3,2,8) 117.214 -DE/DX = 0.0 ! ! A8 A(3,2,17) 93.5233 -DE/DX = 0.0 ! ! A9 A(8,2,17) 95.5897 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1694 -DE/DX = 0.0 ! ! A11 A(2,3,14) 120.7084 -DE/DX = 0.0 ! ! A12 A(4,3,14) 124.1184 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2451 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3449 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4036 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6316 -DE/DX = 0.0 ! ! A17 A(4,5,9) 116.2518 -DE/DX = 0.0 ! ! A18 A(6,5,9) 120.4398 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7072 -DE/DX = 0.0 ! ! A20 A(1,6,10) 119.3796 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.5008 -DE/DX = 0.0 ! ! A22 A(4,11,12) 123.2971 -DE/DX = 0.0 ! ! A23 A(4,11,13) 123.6915 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.0091 -DE/DX = 0.0 ! ! A25 A(3,14,15) 123.415 -DE/DX = 0.0 ! ! A26 A(3,14,16) 123.5076 -DE/DX = 0.0 ! ! A27 A(15,14,16) 113.0774 -DE/DX = 0.0 ! ! A28 A(2,17,18) 120.078 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.693 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.4543 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.1022 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -66.9732 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -158.8222 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 3.6213 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 103.7503 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.2699 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 171.3974 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -172.0453 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.6221 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -29.3072 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 150.0106 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 167.6006 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) -13.0816 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 69.4719 -DE/DX = 0.0 ! ! D16 D(17,2,3,14) -111.2103 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 64.1934 -DE/DX = 0.0 ! ! D18 D(3,2,17,18) -56.0108 -DE/DX = 0.0 ! ! D19 D(8,2,17,18) -173.8114 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.7144 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 179.804 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) -178.5771 -DE/DX = 0.0 ! ! D23 D(14,3,4,11) 0.5125 -DE/DX = 0.0 ! ! D24 D(2,3,14,15) -178.8986 -DE/DX = 0.0 ! ! D25 D(2,3,14,16) 1.2218 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) 0.3556 -DE/DX = 0.0 ! ! D27 D(4,3,14,16) -179.524 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 27.3083 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) -174.1921 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) -151.8007 -DE/DX = 0.0 ! ! D31 D(11,4,5,9) 6.699 -DE/DX = 0.0 ! ! D32 D(3,4,11,12) 179.8341 -DE/DX = 0.0 ! ! D33 D(3,4,11,13) 0.4237 -DE/DX = 0.0 ! ! D34 D(5,4,11,12) -1.1307 -DE/DX = 0.0 ! ! D35 D(5,4,11,13) 179.4589 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -28.1759 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) 159.2403 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) 174.2356 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) 1.6519 -DE/DX = 0.0 ! ! D40 D(2,17,18,19) 105.7321 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8O2S1|MPG15|20-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||fu nky_exo_ts_calc||0,1|C,0.5669799476,-2.0303291914,0.539174845|C,1.0024 088043,-1.3118291197,-0.5717992515|C,1.4088571821,0.1103818106,-0.4126 558457|C,0.7224832931,0.845496587,0.6825962503|C,-0.2508839022,0.05032 68687,1.4629261796|C,-0.0861369527,-1.3229998722,1.5693500873|H,0.5897 182271,-3.1145046075,0.5463707482|H,1.3213389996,-1.8233680067,-1.4819 901855|H,-0.8347573463,0.5958455592,2.204930012|H,-0.5604937109,-1.876 0992161,2.3805759456|C,0.9662116368,2.1322396855,0.9727252027|H,0.4653 325077,2.6661662131,1.7667759873|H,1.6739823605,2.7439810936,0.4338644 398|C,2.341122712,0.6490063881,-1.2103555604|H,2.6816953867,1.67176118 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:35:15 2018.