Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1- directTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.37152 0.82043 0. C -0.69185 1.32647 -1.39099 C -1.60867 2.54144 -1.27231 C -1.08538 3.55297 -0.32032 C 0.06282 3.15305 0.50353 C 0.11698 1.74574 0.84138 H -3.08741 1.88958 -2.66102 H -0.52422 -0.22413 0.2254 H -1.05178 0.54986 -2.09516 C -2.74191 2.64339 -1.96741 C -1.67663 4.71594 -0.03578 H 0.45176 3.8887 1.22979 H 0.42487 1.56055 1.86311 H -1.27052 5.43968 0.65519 H -2.60433 5.03809 -0.48687 H -3.4049 3.49614 -1.90368 S 1.64218 3.13797 -1.16841 O 1.57172 4.39609 -1.89766 O 0.63953 1.92277 -1.78181 Add virtual bond connecting atoms O19 and C2 Dist= 2.85D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3427 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0795 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5267 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1084 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.5103 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3333 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4687 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3353 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4483 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1045 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0831 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0811 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.082 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4559 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.6906 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.9769 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.0254 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.9796 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.756 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 114.7141 calculate D2E/DX2 analytically ! ! A6 A(1,2,19) 100.5531 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 114.3293 calculate D2E/DX2 analytically ! ! A8 A(3,2,19) 103.609 calculate D2E/DX2 analytically ! ! A9 A(9,2,19) 113.4849 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3626 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.0542 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.583 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 116.7314 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.0347 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 117.6322 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 115.1303 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 117.5662 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 118.7279 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.6547 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 125.2231 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 113.3804 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.5596 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 123.3891 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 113.0475 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.6091 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.4205 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 112.9627 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 114.2487 calculate D2E/DX2 analytically ! ! A29 A(2,19,17) 135.4567 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -53.177 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 177.3851 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) 55.2458 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 128.2771 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -1.1609 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,19) -123.3001 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 12.219 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -178.3176 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -169.3522 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.1112 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 50.3925 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -129.7807 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -179.957 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -0.1302 calculate D2E/DX2 analytically ! ! D15 D(19,2,3,4) -55.9401 calculate D2E/DX2 analytically ! ! D16 D(19,2,3,10) 123.8867 calculate D2E/DX2 analytically ! ! D17 D(1,2,19,17) -59.5905 calculate D2E/DX2 analytically ! ! D18 D(3,2,19,17) 52.8435 calculate D2E/DX2 analytically ! ! D19 D(9,2,19,17) 177.4094 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -9.8757 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 179.2603 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 170.3048 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -0.5592 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) -0.458 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,16) -179.6913 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) 179.3451 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,16) 0.1118 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -31.3682 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -178.9084 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 140.1933 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) -7.3469 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) -179.4457 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,15) -0.5297 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) 9.7651 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,15) -171.319 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 31.3926 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) -139.2411 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) 178.5344 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) 7.9007 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,2) -102.2263 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 -0.371517 0.820433 0.000000 2 6 0 -0.691852 1.326467 -1.390989 3 6 0 -1.608669 2.541442 -1.272311 4 6 0 -1.085376 3.552972 -0.320316 5 6 0 0.062824 3.153045 0.503534 6 6 0 0.116977 1.745736 0.841383 7 1 0 -3.087409 1.889578 -2.661015 8 1 0 -0.524222 -0.224133 0.225397 9 1 0 -1.051779 0.549857 -2.095164 10 6 0 -2.741905 2.643385 -1.967414 11 6 0 -1.676634 4.715938 -0.035777 12 1 0 0.451756 3.888701 1.229788 13 1 0 0.424867 1.560552 1.863107 14 1 0 -1.270518 5.439678 0.655191 15 1 0 -2.604325 5.038085 -0.486872 16 1 0 -3.404900 3.496140 -1.903683 17 16 0 1.642183 3.137970 -1.168410 18 8 0 1.571724 4.396087 -1.897659 19 8 0 0.639533 1.922772 -1.781814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514442 0.000000 3 C 2.472083 1.526696 0.000000 4 C 2.842352 2.501705 1.484359 0.000000 5 C 2.425547 2.737725 2.514273 1.468684 0.000000 6 C 1.342661 2.411115 2.842306 2.461971 1.448307 7 H 3.949701 2.769251 2.130750 3.500555 4.640548 8 H 1.079463 2.246144 3.326794 3.857359 3.439086 9 H 2.219387 1.108392 2.225674 3.488540 3.843456 10 C 3.579471 2.503848 1.333336 2.506864 3.772511 11 C 4.108475 3.780861 2.502413 1.335305 2.399834 12 H 3.406527 3.839447 3.510122 2.208690 1.104492 13 H 2.157121 3.448333 3.863711 3.319323 2.124982 14 H 4.751305 4.630358 3.497053 2.132030 2.651319 15 H 4.796985 4.272129 2.800263 2.130847 3.412911 16 H 4.470440 3.511547 2.129912 2.808998 4.235270 17 S 3.284988 2.962905 3.306763 2.886359 2.300000 18 O 4.490278 3.847474 3.734390 3.202973 3.096395 19 O 2.326421 1.510268 2.386788 2.787264 2.658756 6 7 8 9 10 6 C 0.000000 7 H 4.749271 0.000000 8 H 2.161240 4.401031 0.000000 9 H 3.379264 2.501765 2.502475 0.000000 10 C 4.107106 1.081055 4.236649 2.693642 0.000000 11 C 3.578903 4.107368 5.079426 4.689110 3.026797 12 H 2.203460 5.626769 4.344737 4.946089 4.687471 13 H 1.083056 5.736900 2.601531 4.343949 5.086636 14 H 3.950319 5.186668 5.728912 5.614503 4.106372 15 H 4.473176 3.856600 5.703078 5.014099 2.818780 16 H 4.796136 1.804271 5.164467 3.775504 1.082042 17 S 2.881638 5.114234 4.235534 3.848978 4.483665 18 O 4.079583 5.345355 5.499708 4.659964 4.656632 19 O 2.680591 3.829385 3.161079 2.200822 3.462348 11 12 13 14 15 11 C 0.000000 12 H 2.610750 0.000000 13 H 4.240109 2.412902 0.000000 14 H 1.079892 2.387869 4.402387 0.000000 15 H 1.080683 3.688853 5.176064 1.801285 0.000000 16 H 2.822035 4.984630 5.709844 3.857559 2.241845 17 S 3.845437 2.780660 3.627699 4.136086 4.701889 18 O 3.757757 3.360460 4.847566 3.960362 4.454421 19 O 4.026792 3.601373 3.669160 4.685714 4.680242 16 17 18 19 16 H 0.000000 17 S 5.112921 0.000000 18 O 5.057344 1.455894 0.000000 19 O 4.341402 1.690644 2.645692 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 -0.592402 -1.958501 0.646530 2 6 0 -0.749487 -1.290447 -0.703494 3 6 0 -1.435751 0.059017 -0.506543 4 6 0 -0.783709 0.875680 0.547604 5 6 0 0.232720 0.205051 1.368677 6 6 0 0.015090 -1.210862 1.581799 7 1 0 -2.940525 -0.193547 -1.993810 8 1 0 -0.942224 -2.971803 0.773347 9 1 0 -1.210269 -1.927341 -1.484889 10 6 0 -2.497539 0.424535 -1.225423 11 6 0 -1.167449 2.100638 0.915380 12 1 0 0.713532 0.794683 2.169337 13 1 0 0.235555 -1.532277 2.592292 14 1 0 -0.670241 2.678304 1.680398 15 1 0 -1.999027 2.624042 0.465487 16 1 0 -2.997442 1.376876 -1.107285 17 16 0 1.860731 0.035170 -0.247094 18 8 0 2.053893 1.339851 -0.863635 19 8 0 0.684870 -0.920140 -0.997435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572055 1.0189794 0.8891792 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.119476908702 -3.701029736678 1.221764695038 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 -1.416326045647 -2.438592199784 -1.329410609368 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 -2.713176591823 0.111526104207 -0.957226687631 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 -1.480995305856 1.654796037608 1.034821622879 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 0.439776509778 0.387489894120 2.586425391309 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 0.028516474292 -2.288198034052 2.989166711101 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 -5.556787537925 -0.365750317689 -3.767754484790 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 -1.780544752912 -5.615894724123 1.461413789593 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.287077890492 -3.642147396306 -2.806034130069 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -4.719663938275 0.802254203998 -2.315713555789 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -2.206159570645 3.969631254812 1.729818322382 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.348380192849 1.501733257336 4.099453090917 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 0.445135352059 -2.895583110768 4.898722774988 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.266571400594 5.061261752743 3.175492346106 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 H15 Shell 15 S 6 bf 39 - 39 -3.777612685603 4.958720239077 0.879642482345 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 -5.664345333363 2.601919269603 -2.092466220077 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 S17 Shell 17 SPD 6 bf 41 - 49 3.516272754863 0.066460759375 -0.466940652106 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 O18 Shell 18 SP 6 bf 50 - 53 3.881295436779 2.531951223411 -1.632033164408 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 O19 Shell 19 SP 6 bf 54 - 57 1.294216093151 -1.738813256568 -1.884878654947 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 348.5898882041 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=1902639. 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) = 0.201052385304E-01 A.U. after 20 cycles NFock= 19 Conv=0.89D-08 -V/T= 1.0006 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=1.26D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=6.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=5.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.98D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.05D-07 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.15D-08 Max=2.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=4.33D-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 -- -1.14867 -1.10811 -1.01909 -0.99621 -0.98211 Alpha occ. eigenvalues -- -0.89731 -0.84819 -0.79535 -0.76687 -0.70967 Alpha occ. eigenvalues -- -0.64105 -0.62742 -0.60083 -0.59197 -0.54913 Alpha occ. eigenvalues -- -0.54147 -0.51738 -0.50889 -0.50268 -0.49015 Alpha occ. eigenvalues -- -0.47328 -0.46019 -0.44952 -0.42359 -0.40080 Alpha occ. eigenvalues -- -0.39409 -0.38357 -0.36221 -0.30266 Alpha virt. eigenvalues -- -0.03769 -0.02101 0.01133 0.02972 0.03969 Alpha virt. eigenvalues -- 0.07024 0.11261 0.12714 0.13593 0.14592 Alpha virt. eigenvalues -- 0.15333 0.16884 0.18670 0.19099 0.19393 Alpha virt. eigenvalues -- 0.19632 0.20558 0.20703 0.21021 0.21232 Alpha virt. eigenvalues -- 0.21419 0.21737 0.21881 0.22048 0.22597 Alpha virt. eigenvalues -- 0.22993 0.24129 0.24836 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14867 -1.10811 -1.01909 -0.99621 -0.98211 1 1 C 1S 0.06358 0.33218 0.21240 -0.12165 -0.31350 2 1PX 0.01275 0.03738 0.04767 -0.05950 0.00458 3 1PY 0.03492 0.12921 0.03416 -0.03934 -0.03574 4 1PZ -0.00037 -0.01957 -0.00120 -0.15244 -0.01897 5 2 C 1S 0.06655 0.36767 0.13425 0.27011 -0.19084 6 1PX 0.02022 0.03730 0.14200 -0.00334 0.14470 7 1PY 0.03023 0.06531 -0.05501 0.08232 0.05282 8 1PZ 0.02613 0.09246 0.03378 -0.08355 -0.07633 9 3 C 1S 0.07596 0.33637 -0.29420 0.33919 -0.12335 10 1PX 0.02933 0.06280 0.08703 -0.09430 0.05878 11 1PY -0.00199 -0.04071 -0.13839 -0.04334 0.09857 12 1PZ 0.01863 0.04526 -0.01383 -0.13902 0.06371 13 4 C 1S 0.10810 0.31705 -0.39682 -0.15610 0.23097 14 1PX 0.02744 0.00580 0.08098 -0.09702 0.01896 15 1PY -0.02438 -0.08090 -0.10596 -0.03364 0.11608 16 1PZ -0.00152 -0.00847 0.00328 -0.15319 0.06137 17 5 C 1S 0.12461 0.28553 -0.06334 -0.35415 0.08790 18 1PX 0.00424 -0.08451 0.07064 0.04564 -0.01173 19 1PY -0.00626 -0.06614 -0.12621 0.04819 0.11717 20 1PZ -0.04836 -0.05656 0.02498 -0.02752 -0.04067 21 6 C 1S 0.08271 0.32781 0.16718 -0.35996 -0.21196 22 1PX -0.00226 -0.04631 -0.01012 0.00638 0.05880 23 1PY 0.02463 0.03548 -0.05633 -0.06129 0.08808 24 1PZ -0.03127 -0.11006 -0.05494 0.00411 0.05198 25 7 H 1S 0.00589 0.04774 -0.09383 0.15110 -0.06759 26 8 H 1S 0.01422 0.09464 0.07582 -0.03759 -0.12994 27 9 H 1S 0.01321 0.11384 0.03573 0.13187 -0.10002 28 10 C 1S 0.02145 0.14111 -0.28805 0.36185 -0.13515 29 1PX 0.01488 0.06998 -0.07463 0.09202 -0.02806 30 1PY -0.00320 -0.02784 -0.00491 -0.05395 0.04703 31 1PZ 0.00984 0.04832 -0.07134 0.04196 -0.00876 32 11 C 1S 0.04071 0.13196 -0.36570 -0.14128 0.26937 33 1PX 0.01270 0.02090 -0.02309 -0.04909 0.03840 34 1PY -0.02549 -0.07966 0.12113 0.04799 -0.06927 35 1PZ -0.00592 -0.02052 0.04703 -0.02694 -0.01058 36 12 H 1S 0.04234 0.08184 -0.04162 -0.15087 0.05449 37 13 H 1S 0.02272 0.09677 0.05894 -0.15394 -0.08060 38 14 H 1S 0.01517 0.04305 -0.12954 -0.07475 0.11223 39 15 H 1S 0.01132 0.04424 -0.14735 -0.02628 0.09467 40 16 H 1S 0.00732 0.04610 -0.12778 0.12502 -0.03271 41 17 S 1S 0.55527 -0.06580 0.09107 0.00781 0.14592 42 1PX -0.04753 -0.09534 -0.08667 -0.01874 -0.15668 43 1PY 0.25555 -0.12369 -0.10191 -0.02894 -0.16694 44 1PZ -0.14644 0.06580 -0.03003 -0.06929 -0.03820 45 1D 0 -0.02462 0.00458 -0.00345 -0.00476 -0.00117 46 1D+1 -0.00520 -0.00001 0.00870 0.00876 0.01906 47 1D-1 -0.04885 0.01795 0.01020 0.00067 0.03020 48 1D+2 -0.05459 0.02554 0.00818 -0.00010 0.02077 49 1D-2 0.03195 -0.00349 0.01310 0.00594 0.01634 50 18 O 1S 0.62668 -0.23682 -0.08636 0.01187 -0.23095 51 1PX -0.05831 0.00015 -0.00953 -0.00296 -0.02349 52 1PY -0.27742 0.08214 0.00218 -0.00869 0.01615 53 1PZ 0.12842 -0.03729 -0.01534 -0.01162 -0.02749 54 19 O 1S 0.17028 0.23583 0.44383 0.32845 0.57600 55 1PX 0.04085 -0.12384 -0.03318 -0.09280 0.09427 56 1PY 0.08662 -0.01194 0.00793 0.00519 0.09004 57 1PZ 0.05699 0.08071 0.08015 0.01079 0.06278 6 7 8 9 10 O O O O O Eigenvalues -- -0.89731 -0.84819 -0.79535 -0.76687 -0.70967 1 1 C 1S -0.13820 0.35530 0.17923 0.02070 0.25254 2 1PX 0.06249 0.04666 -0.06073 -0.06622 -0.06158 3 1PY 0.02825 -0.07871 -0.03032 -0.05063 -0.14366 4 1PZ 0.19069 0.14975 -0.03643 -0.18858 -0.07926 5 2 C 1S -0.35734 -0.16130 -0.02116 0.25050 -0.12189 6 1PX -0.04880 0.04945 -0.16107 -0.10889 0.10584 7 1PY 0.08348 -0.12685 0.00392 -0.17568 -0.18881 8 1PZ -0.01059 0.06987 0.17247 -0.05619 0.12041 9 3 C 1S 0.11495 -0.13531 0.14568 -0.21546 -0.20117 10 1PX -0.18764 -0.15438 0.09081 -0.10674 -0.06326 11 1PY 0.11240 0.11220 0.00934 -0.17924 0.13081 12 1PZ -0.09822 -0.05095 0.13067 -0.18183 0.05916 13 4 C 1S -0.13331 -0.09267 0.12520 -0.20938 0.18935 14 1PX 0.02774 -0.15477 -0.04054 0.13967 0.15766 15 1PY -0.13010 0.25553 -0.08066 0.14099 -0.05644 16 1PZ -0.03564 -0.00577 -0.12374 0.19343 0.12789 17 5 C 1S 0.18984 -0.34704 -0.18229 0.20562 0.14809 18 1PX 0.05904 0.02197 -0.01293 0.14366 -0.09997 19 1PY -0.13648 -0.04784 0.05235 0.08322 0.23763 20 1PZ 0.05122 0.03002 -0.17848 0.08391 -0.10901 21 6 C 1S 0.26229 0.16972 -0.17276 -0.11079 -0.24011 22 1PX 0.05485 -0.08175 -0.07313 0.07026 -0.09637 23 1PY 0.08181 -0.28015 -0.11118 0.10689 -0.02908 24 1PZ 0.07205 -0.04141 -0.13846 0.00820 -0.18210 25 7 H 1S 0.17065 0.08154 -0.12401 0.16887 0.15633 26 8 H 1S -0.07591 0.20631 0.10704 0.03892 0.20939 27 9 H 1S -0.16573 -0.06619 -0.04557 0.22760 -0.06565 28 10 C 1S 0.39468 0.18089 -0.17637 0.15608 0.21536 29 1PX 0.01661 -0.05440 0.06818 -0.10919 -0.18403 30 1PY 0.00195 0.05667 -0.00896 -0.05427 0.09666 31 1PZ 0.01643 -0.00893 0.06997 -0.12206 -0.09020 32 11 C 1S -0.27247 0.35974 -0.08820 0.17122 -0.23151 33 1PX -0.02361 -0.05630 -0.00677 0.03821 0.11880 34 1PY 0.02944 0.05734 -0.05696 0.12620 -0.19510 35 1PZ 0.00024 -0.02052 -0.05064 0.10379 -0.00108 36 12 H 1S 0.07901 -0.15180 -0.14617 0.19572 0.06966 37 13 H 1S 0.14756 0.09457 -0.14408 -0.05405 -0.22419 38 14 H 1S -0.12245 0.16032 -0.08226 0.17370 -0.14377 39 15 H 1S -0.10227 0.21362 -0.04719 0.07938 -0.21346 40 16 H 1S 0.17496 0.13082 -0.10250 0.07250 0.18954 41 17 S 1S 0.19879 0.02427 0.41680 0.30932 -0.12765 42 1PX -0.08615 0.01338 -0.06875 -0.01732 -0.02588 43 1PY -0.10830 -0.05843 -0.10830 -0.01975 0.00715 44 1PZ 0.00806 -0.08568 -0.00691 0.09109 0.00457 45 1D 0 0.00351 -0.00480 -0.00229 0.00480 -0.00205 46 1D+1 0.01151 0.01367 0.01571 -0.00625 -0.00272 47 1D-1 0.02162 0.00569 0.02169 0.00577 0.00539 48 1D+2 0.01266 -0.00612 0.01398 0.00392 -0.00165 49 1D-2 0.01258 0.01272 0.01052 -0.00433 -0.00067 50 18 O 1S -0.19530 0.00384 -0.37862 -0.26501 0.11219 51 1PX -0.01816 0.00573 -0.04181 -0.02372 0.00117 52 1PY -0.02238 -0.01552 -0.13445 -0.10503 0.07564 53 1PZ -0.00031 -0.01965 0.04529 0.07550 -0.02784 54 19 O 1S 0.02753 0.13906 -0.26361 -0.16411 0.07841 55 1PX 0.23856 0.13121 0.26508 0.03474 0.03733 56 1PY 0.12286 -0.00171 0.17150 0.00049 -0.07477 57 1PZ 0.03089 0.00605 0.12142 0.04836 0.00932 11 12 13 14 15 O O O O O Eigenvalues -- -0.64105 -0.62742 -0.60083 -0.59197 -0.54913 1 1 C 1S 0.08191 0.04684 0.09811 -0.11223 -0.01014 2 1PX -0.17564 -0.03752 -0.06879 -0.06820 -0.10925 3 1PY -0.29937 0.17792 -0.15075 0.12319 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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 1PX 1.66242 52 1PY 0.00000 1.42591 53 1PZ 0.00000 0.00000 1.62017 54 19 O 1S 0.00000 0.00000 0.00000 1.86710 55 1PX 0.00000 0.00000 0.00000 0.00000 1.34603 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 1.70614 57 1PZ 0.00000 1.73286 Gross orbital populations: 1 1 1 C 1S 1.12478 2 1PX 1.05226 3 1PY 1.08151 4 1PZ 1.00725 5 2 C 1S 1.11313 6 1PX 0.73812 7 1PY 0.95129 8 1PZ 0.97354 9 3 C 1S 1.10896 10 1PX 0.96861 11 1PY 0.97600 12 1PZ 0.97347 13 4 C 1S 1.08115 14 1PX 0.94365 15 1PY 0.95122 16 1PZ 0.93985 17 5 C 1S 1.13358 18 1PX 1.08330 19 1PY 1.01377 20 1PZ 1.10008 21 6 C 1S 1.10079 22 1PX 0.97686 23 1PY 0.97454 24 1PZ 1.03895 25 7 H 1S 0.84409 26 8 H 1S 0.84029 27 9 H 1S 0.85896 28 10 C 1S 1.12066 29 1PX 1.03502 30 1PY 1.12532 31 1PZ 1.05286 32 11 C 1S 1.12066 33 1PX 1.10175 34 1PY 1.04812 35 1PZ 1.10359 36 12 H 1S 0.84150 37 13 H 1S 0.85848 38 14 H 1S 0.84113 39 15 H 1S 0.84198 40 16 H 1S 0.83756 41 17 S 1S 1.89292 42 1PX 0.91169 43 1PY 0.81669 44 1PZ 0.89352 45 1D 0 0.06072 46 1D+1 0.03766 47 1D-1 0.06345 48 1D+2 0.07019 49 1D-2 0.12892 50 18 O 1S 1.88500 51 1PX 1.66242 52 1PY 1.42591 53 1PZ 1.62017 54 19 O 1S 1.86710 55 1PX 1.34603 56 1PY 1.70614 57 1PZ 1.73286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.265810 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.776077 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.027041 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.915868 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.330730 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.091136 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 0.844087 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840289 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858958 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.333853 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.374125 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841502 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858480 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841131 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841983 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837556 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.875749 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.593494 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652130 Mulliken charges: 1 1 C -0.265810 2 C 0.223923 3 C -0.027041 4 C 0.084132 5 C -0.330730 6 C -0.091136 7 H 0.155913 8 H 0.159711 9 H 0.141042 10 C -0.333853 11 C -0.374125 12 H 0.158498 13 H 0.141520 14 H 0.158869 15 H 0.158017 16 H 0.162444 17 S 1.124251 18 O -0.593494 19 O -0.652130 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.106099 2 C 0.364964 3 C -0.027041 4 C 0.084132 5 C -0.172232 6 C 0.050384 10 C -0.015496 11 C -0.057239 17 S 1.124251 18 O -0.593494 19 O -0.652130 APT charges: 1 1 C -0.265810 2 C 0.223923 3 C -0.027041 4 C 0.084132 5 C -0.330730 6 C -0.091136 7 H 0.155913 8 H 0.159711 9 H 0.141042 10 C -0.333853 11 C -0.374125 12 H 0.158498 13 H 0.141520 14 H 0.158869 15 H 0.158017 16 H 0.162444 17 S 1.124251 18 O -0.593494 19 O -0.652130 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.106099 2 C 0.364964 3 C -0.027041 4 C 0.084132 5 C -0.172232 6 C 0.050384 10 C -0.015496 11 C -0.057239 17 S 1.124251 18 O -0.593494 19 O -0.652130 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5006 Y= -1.3609 Z= 2.6087 Tot= 2.9846 N-N= 3.485898882041D+02 E-N=-6.258064117698D+02 KE=-3.434826103581D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.148668 -0.892461 2 O -1.108112 -1.079834 3 O -1.019091 -0.985919 4 O -0.996211 -0.987749 5 O -0.982108 -0.898475 6 O -0.897308 -0.876716 7 O -0.848190 -0.856586 8 O -0.795349 -0.710414 9 O -0.766869 -0.742601 10 O -0.709668 -0.721816 11 O -0.641047 -0.602606 12 O -0.627422 -0.562495 13 O -0.600831 -0.585588 14 O -0.591970 -0.552718 15 O -0.549132 -0.494037 16 O -0.541469 -0.462841 17 O -0.517379 -0.494751 18 O -0.508887 -0.522018 19 O -0.502675 -0.448219 20 O -0.490151 -0.413779 21 O -0.473275 -0.365964 22 O -0.460186 -0.415307 23 O -0.449521 -0.438789 24 O -0.423592 -0.412631 25 O -0.400799 -0.319763 26 O -0.394085 -0.354657 27 O -0.383574 -0.300938 28 O -0.362213 -0.370543 29 O -0.302664 -0.303916 30 V -0.037689 -0.219528 31 V -0.021011 -0.181485 32 V 0.011329 -0.261329 33 V 0.029718 -0.111122 34 V 0.039689 -0.258639 35 V 0.070236 -0.243354 36 V 0.112611 -0.146500 37 V 0.127141 -0.216314 38 V 0.135931 -0.225543 39 V 0.145917 -0.245363 40 V 0.153328 -0.198872 41 V 0.168837 -0.220835 42 V 0.186704 -0.205103 43 V 0.190992 -0.141167 44 V 0.193934 -0.119486 45 V 0.196324 -0.236304 46 V 0.205583 -0.127545 47 V 0.207032 -0.189232 48 V 0.210206 -0.214597 49 V 0.212321 -0.136542 50 V 0.214191 -0.197686 51 V 0.217372 -0.225144 52 V 0.218807 -0.210263 53 V 0.220481 -0.237340 54 V 0.225966 -0.251384 55 V 0.229933 -0.234930 56 V 0.241287 -0.253226 57 V 0.248363 -0.027418 Total kinetic energy from orbitals=-3.434826103581D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 96.288 17.813 95.969 -3.371 5.592 79.084 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 -0.005452797 -0.004689143 -0.013833905 2 6 0.015443734 0.029338478 0.030679426 3 6 0.004859269 -0.001406874 -0.001874446 4 6 -0.007366413 -0.001903554 0.008660786 5 6 0.051933219 0.008702652 -0.033255462 6 6 -0.007997169 0.007323881 0.019591125 7 1 -0.000096701 0.000225027 0.000309455 8 1 0.003912320 -0.000224089 -0.000798617 9 1 0.015741443 0.008023682 -0.004264493 10 6 -0.000472778 0.000211927 -0.000910174 11 6 -0.008524674 0.010232579 -0.005727574 12 1 -0.004145462 -0.006440525 -0.004823704 13 1 0.004610536 -0.008240139 0.002078229 14 1 -0.001076068 -0.000392328 0.000773720 15 1 0.001332626 0.001583226 -0.001601300 16 1 0.000074937 -0.000166073 0.000015222 17 16 -0.076688521 -0.015365950 0.021058155 18 8 0.001062498 -0.010215507 0.011026008 19 8 0.012850002 -0.016597269 -0.027102452 ------------------------------------------------------------------- Cartesian Forces: Max 0.076688521 RMS 0.016506552 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.225007839 RMS 0.028495540 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 --- -0.04080 0.00205 0.00937 0.01052 0.01537 Eigenvalues --- 0.01760 0.01943 0.02019 0.02418 0.02708 Eigenvalues --- 0.03307 0.03823 0.03939 0.04466 0.04513 Eigenvalues --- 0.05121 0.08172 0.08532 0.08650 0.09476 Eigenvalues --- 0.09917 0.10560 0.10626 0.10897 0.11636 Eigenvalues --- 0.12486 0.14130 0.14804 0.15854 0.16980 Eigenvalues --- 0.18147 0.24185 0.24778 0.25862 0.26234 Eigenvalues --- 0.26838 0.26974 0.27781 0.27963 0.28288 Eigenvalues --- 0.28908 0.33651 0.35410 0.36883 0.39784 Eigenvalues --- 0.44427 0.47724 0.62033 0.72560 0.77845 Eigenvalues --- 0.79313 Eigenvectors required to have negative eigenvalues: R19 A29 D28 D36 D37 1 0.46956 -0.44210 -0.24092 0.23001 0.22454 A28 D30 R6 D31 D40 1 -0.21110 -0.20362 -0.19178 0.17341 -0.15490 RFO step: Lambda0=8.048651053D-02 Lambda=-1.15212851D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.07256495 RMS(Int)= 0.00493662 Iteration 2 RMS(Cart)= 0.00596947 RMS(Int)= 0.00117284 Iteration 3 RMS(Cart)= 0.00000890 RMS(Int)= 0.00117283 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86188 -0.01141 0.00000 -0.04536 -0.04551 2.81637 R2 2.53726 0.00839 0.00000 0.02029 0.02038 2.55764 R3 2.03989 -0.00050 0.00000 -0.00040 -0.00040 2.03949 R4 2.88504 -0.00713 0.00000 -0.01141 -0.01170 2.87333 R5 2.09456 -0.00802 0.00000 -0.00936 -0.00936 2.08520 R6 2.85399 -0.07328 0.00000 0.04939 0.04939 2.90338 R7 2.80503 0.00022 0.00000 0.00237 0.00227 2.80731 R8 2.51964 0.00075 0.00000 0.00193 0.00193 2.52156 R9 2.77541 0.01423 0.00000 -0.01097 -0.01076 2.76465 R10 2.52336 0.01221 0.00000 0.00813 0.00813 2.53149 R11 2.73690 0.01004 0.00000 -0.03417 -0.03391 2.70299 R12 2.08719 -0.00892 0.00000 -0.01805 -0.01805 2.06914 R13 2.04668 0.00468 0.00000 0.00780 0.00780 2.05448 R14 2.04290 -0.00032 0.00000 -0.00089 -0.00089 2.04201 R15 2.04476 -0.00018 0.00000 0.00034 0.00034 2.04510 R16 2.04070 -0.00017 0.00000 -0.00084 -0.00084 2.03986 R17 2.04220 0.00000 0.00000 -0.00236 -0.00236 2.03984 R18 2.75124 -0.01440 0.00000 -0.01614 -0.01614 2.73510 R19 3.19485 -0.05160 0.00000 -0.22721 -0.22721 2.96764 A1 2.00673 -0.01095 0.00000 0.00818 0.00772 2.01445 A2 2.07739 0.00639 0.00000 0.00851 0.00861 2.08600 A3 2.19876 0.00433 0.00000 -0.01729 -0.01721 2.18154 A4 1.89815 0.02397 0.00000 0.04576 0.04326 1.94141 A5 2.00214 -0.00072 0.00000 0.01824 0.01721 2.01935 A6 1.75498 -0.02658 0.00000 -0.02749 -0.02626 1.72872 A7 1.99542 0.00007 0.00000 0.01412 0.01271 2.00813 A8 1.80832 -0.03126 0.00000 -0.04637 -0.04548 1.76284 A9 1.98068 0.02934 0.00000 -0.01406 -0.01418 1.96651 A10 1.96110 -0.00846 0.00000 0.00496 0.00435 1.96544 A11 2.13025 0.00452 0.00000 -0.00507 -0.00477 2.12548 A12 2.19184 0.00392 0.00000 0.00009 0.00038 2.19222 A13 2.03735 -0.00421 0.00000 -0.00168 -0.00181 2.03553 A14 2.18227 -0.00800 0.00000 -0.02006 -0.02006 2.16220 A15 2.05307 0.01378 0.00000 0.02211 0.02226 2.07533 A16 2.00940 0.00275 0.00000 0.05142 0.04660 2.05600 A17 2.05192 -0.00198 0.00000 0.01655 0.01025 2.06217 A18 2.07219 -0.00318 0.00000 0.03018 0.02429 2.09648 A19 2.10582 -0.00357 0.00000 0.00130 0.00122 2.10705 A20 2.18555 -0.00490 0.00000 -0.02683 -0.02707 2.15849 A21 1.97886 0.01092 0.00000 0.03020 0.03013 2.00899 A22 2.15652 0.00018 0.00000 0.00211 0.00211 2.15863 A23 2.15355 -0.00007 0.00000 -0.00222 -0.00222 2.15132 A24 1.97305 -0.00011 0.00000 0.00017 0.00016 1.97322 A25 2.15739 0.00027 0.00000 -0.00453 -0.00453 2.15286 A26 2.15409 0.00041 0.00000 0.00269 0.00269 2.15678 A27 1.97157 -0.00069 0.00000 0.00187 0.00186 1.97344 A28 1.99402 0.00966 0.00000 0.13212 0.13212 2.12614 A29 2.36417 -0.22501 0.00000 -0.01290 -0.01290 2.35127 D1 -0.92811 0.00115 0.00000 0.05669 0.05698 -0.87113 D2 3.09595 -0.01934 0.00000 -0.01765 -0.01793 3.07802 D3 0.96422 -0.03700 0.00000 0.00827 0.00804 0.97226 D4 2.23886 0.01065 0.00000 0.08129 0.08153 2.32039 D5 -0.02026 -0.00983 0.00000 0.00694 0.00662 -0.01364 D6 -2.15199 -0.02750 0.00000 0.03287 0.03258 -2.11941 D7 0.21326 -0.01456 0.00000 0.01080 0.01022 0.22348 D8 -3.11223 0.00376 0.00000 0.04683 0.04608 -3.06615 D9 -2.95575 -0.02481 0.00000 -0.01530 -0.01539 -2.97115 D10 0.00194 -0.00649 0.00000 0.02073 0.02047 0.02241 D11 0.87951 0.00194 0.00000 -0.04062 -0.04114 0.83837 D12 -2.26510 -0.00583 0.00000 -0.04733 -0.04761 -2.31271 D13 -3.14084 0.02184 0.00000 0.03558 0.03559 -3.10525 D14 -0.00227 0.01407 0.00000 0.02888 0.02913 0.02686 D15 -0.97634 0.03638 0.00000 -0.00642 -0.00612 -0.98246 D16 2.16223 0.02861 0.00000 -0.01312 -0.01258 2.14965 D17 -1.04005 0.00025 0.00000 -0.03693 -0.03663 -1.07668 D18 0.92229 0.00752 0.00000 -0.01116 -0.01165 0.91064 D19 3.09638 0.00331 0.00000 -0.03418 -0.03399 3.06239 D20 -0.17236 0.01155 0.00000 -0.03262 -0.03193 -0.20429 D21 3.12868 -0.00161 0.00000 -0.03751 -0.03696 3.09172 D22 2.97238 0.01964 0.00000 -0.02562 -0.02516 2.94722 D23 -0.00976 0.00649 0.00000 -0.03052 -0.03019 -0.03995 D24 -0.00799 0.00458 0.00000 0.00446 0.00432 -0.00368 D25 -3.13620 0.00439 0.00000 -0.00156 -0.00169 -3.13790 D26 3.13016 -0.00428 0.00000 -0.00316 -0.00302 3.12714 D27 0.00195 -0.00447 0.00000 -0.00917 -0.00903 -0.00708 D28 -0.54748 -0.01016 0.00000 0.10304 0.10366 -0.44382 D29 -3.12254 -0.00503 0.00000 -0.07439 -0.07458 3.08607 D30 2.44684 0.00007 0.00000 0.10375 0.10456 2.55139 D31 -0.12823 0.00520 0.00000 -0.07367 -0.07368 -0.20191 D32 -3.13192 0.00478 0.00000 -0.00010 -0.00004 -3.13196 D33 -0.00925 0.00370 0.00000 0.00157 0.00163 -0.00762 D34 0.17043 -0.00697 0.00000 -0.00302 -0.00308 0.16736 D35 -2.99008 -0.00805 0.00000 -0.00136 -0.00141 -2.99149 D36 0.54790 0.01154 0.00000 -0.09173 -0.09258 0.45533 D37 -2.43022 -0.00335 0.00000 -0.11841 -0.12008 -2.55029 D38 3.11601 0.00680 0.00000 0.08333 0.08470 -3.08247 D39 0.13789 -0.00810 0.00000 0.05665 0.05720 0.19510 D40 -1.78419 0.00678 0.00000 0.08324 0.08324 -1.70094 Item Value Threshold Converged? Maximum Force 0.225008 0.000450 NO RMS Force 0.028496 0.000300 NO Maximum Displacement 0.313326 0.001800 NO RMS Displacement 0.072478 0.001200 NO Predicted change in Energy=-9.785023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350451 0.802402 -0.005533 2 6 0 -0.726606 1.307166 -1.356417 3 6 0 -1.613169 2.538450 -1.257041 4 6 0 -1.078470 3.552534 -0.312253 5 6 0 0.023188 3.127498 0.551479 6 6 0 0.139622 1.732758 0.846572 7 1 0 -3.088973 1.902621 -2.658867 8 1 0 -0.436375 -0.251342 0.211316 9 1 0 -1.067680 0.542480 -2.075097 10 6 0 -2.735141 2.655955 -1.969695 11 6 0 -1.649450 4.744591 -0.094237 12 1 0 0.471642 3.869828 1.219860 13 1 0 0.517891 1.501270 1.839193 14 1 0 -1.248591 5.478671 0.588147 15 1 0 -2.547487 5.076464 -0.592806 16 1 0 -3.381778 3.522333 -1.920168 17 16 0 1.501150 3.104496 -1.186850 18 8 0 1.448157 4.444266 -1.731854 19 8 0 0.613277 1.942271 -1.758774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490358 0.000000 3 C 2.484873 1.520503 0.000000 4 C 2.861349 2.501153 1.485562 0.000000 5 C 2.419905 2.741508 2.509061 1.462990 0.000000 6 C 1.353446 2.405128 2.854226 2.477541 1.430363 7 H 3.968647 2.762556 2.132461 3.502988 4.635967 8 H 1.079251 2.229567 3.365094 3.893056 3.426874 9 H 2.205691 1.103439 2.225010 3.488290 3.843334 10 C 3.602823 2.495907 1.334355 2.509088 3.766570 11 C 4.151640 3.776325 2.494090 1.339607 2.414468 12 H 3.403899 3.826257 3.500578 2.202475 1.094942 13 H 2.155330 3.434876 3.899209 3.374134 2.132500 14 H 4.798604 4.631982 3.490349 2.132994 2.673346 15 H 4.841432 4.255152 2.784902 2.135201 3.422898 16 H 4.500311 3.503529 2.129727 2.809186 4.225959 17 S 3.181756 2.867411 3.166121 2.760453 2.281817 18 O 4.413428 3.835615 3.637211 3.032210 2.996336 19 O 2.302591 1.536403 2.358861 2.747249 2.662750 6 7 8 9 10 6 C 0.000000 7 H 4.768729 0.000000 8 H 2.161474 4.462485 0.000000 9 H 3.377942 2.505273 2.501277 0.000000 10 C 4.128912 1.080587 4.300408 2.694125 0.000000 11 C 3.627263 4.089785 5.150170 4.681880 3.009728 12 H 2.194687 5.620712 4.338859 4.929250 4.682970 13 H 1.087185 5.779541 2.575316 4.330703 5.140344 14 H 4.003222 5.168969 5.799547 5.611736 4.089023 15 H 4.524681 3.825585 5.786962 4.994400 2.791040 16 H 4.822622 1.804128 5.240157 3.776053 1.082221 17 S 2.805393 4.967954 4.119528 3.735211 4.331305 18 O 3.963941 5.282505 5.419973 4.655233 4.555723 19 O 2.656326 3.810301 3.129690 2.210225 3.430122 11 12 13 14 15 11 C 0.000000 12 H 2.644068 0.000000 13 H 4.353694 2.448628 0.000000 14 H 1.079449 2.438573 4.528278 0.000000 15 H 1.079436 3.722482 5.300300 1.800986 0.000000 16 H 2.798017 4.982908 5.781428 3.830064 2.207545 17 S 3.716180 2.727246 3.562873 4.043315 4.542358 18 O 3.516696 3.161673 4.720063 3.704706 4.202652 19 O 3.967822 3.550746 3.626147 4.634729 4.601422 16 17 18 19 16 H 0.000000 17 S 4.955334 0.000000 18 O 4.920742 1.447351 0.000000 19 O 4.299198 1.570409 2.637751 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 -0.486083 -1.995660 0.628411 2 6 0 -0.774337 -1.307866 -0.661944 3 6 0 -1.430002 0.044385 -0.430751 4 6 0 -0.720559 0.855827 0.591573 5 6 0 0.293467 0.165406 1.388698 6 6 0 0.164240 -1.249748 1.551726 7 1 0 -3.001619 -0.188874 -1.853073 8 1 0 -0.754924 -3.033882 0.749246 9 1 0 -1.248180 -1.930007 -1.440398 10 6 0 -2.517361 0.422696 -1.105313 11 6 0 -1.071871 2.103330 0.930489 12 1 0 0.868832 0.751625 2.112715 13 1 0 0.500852 -1.636290 2.510501 14 1 0 -0.544740 2.688456 1.668711 15 1 0 -1.900015 2.632449 0.483956 16 1 0 -3.001276 1.380099 -0.962454 17 16 0 1.735638 0.048657 -0.375729 18 8 0 1.916399 1.422419 -0.793969 19 8 0 0.654338 -0.881458 -1.032889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3517722 1.0868259 0.9218610 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 351.1401559425 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999608 -0.009772 -0.025265 -0.007112 Ang= -3.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.108159414833E-01 A.U. after 17 cycles NFock= 16 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 -0.004217046 -0.003872524 -0.006506409 2 6 0.008148705 0.023926728 0.022982581 3 6 0.001933319 -0.001748166 -0.001456609 4 6 -0.016991269 0.001163753 0.010720952 5 6 0.049842200 0.009084241 -0.034534018 6 6 -0.012594729 -0.001292495 0.021817830 7 1 -0.000108678 0.000079749 0.000305455 8 1 0.003734804 -0.000352283 -0.001178102 9 1 0.012865549 0.006292669 -0.004654766 10 6 -0.000296197 0.000258772 -0.000385029 11 6 -0.004191127 0.005763879 -0.005133931 12 1 -0.005856114 -0.003673728 0.001193031 13 1 0.003901490 -0.005780697 0.000264316 14 1 -0.000915286 -0.000304980 0.000944407 15 1 0.001466604 0.001445951 -0.001929051 16 1 0.000036127 -0.000105096 -0.000062572 17 16 -0.041586517 0.005740057 0.026660902 18 8 0.001832894 -0.006441056 0.004755491 19 8 0.002995269 -0.030184774 -0.033804477 ------------------------------------------------------------------- Cartesian Forces: Max 0.049842200 RMS 0.013944007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147640136 RMS 0.018085641 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 --- -0.05513 0.00206 0.00929 0.01051 0.01538 Eigenvalues --- 0.01758 0.01941 0.02006 0.02426 0.02728 Eigenvalues --- 0.03291 0.03835 0.03919 0.04456 0.04507 Eigenvalues --- 0.05059 0.08170 0.08531 0.08648 0.09337 Eigenvalues --- 0.09907 0.10552 0.10625 0.10894 0.11554 Eigenvalues --- 0.12399 0.14128 0.14802 0.15849 0.16973 Eigenvalues --- 0.18196 0.24176 0.24786 0.25855 0.26230 Eigenvalues --- 0.26838 0.26974 0.27776 0.27963 0.28286 Eigenvalues --- 0.28929 0.34154 0.35567 0.37685 0.39930 Eigenvalues --- 0.44390 0.47719 0.63510 0.72612 0.77845 Eigenvalues --- 0.79315 Eigenvectors required to have negative eigenvalues: A29 R19 D28 D37 D36 1 -0.43316 0.40031 -0.25745 0.24770 0.24635 D30 A28 R6 D31 D38 1 -0.22200 -0.22061 -0.19866 0.18304 -0.16160 RFO step: Lambda0=6.032186749D-02 Lambda=-5.65883458D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.08131159 RMS(Int)= 0.00582803 Iteration 2 RMS(Cart)= 0.00668758 RMS(Int)= 0.00240106 Iteration 3 RMS(Cart)= 0.00002355 RMS(Int)= 0.00240101 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00240101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81637 -0.00364 0.00000 -0.05831 -0.05883 2.75754 R2 2.55764 0.00480 0.00000 0.02833 0.02863 2.58627 R3 2.03949 -0.00019 0.00000 0.00079 0.00079 2.04027 R4 2.87333 -0.00264 0.00000 -0.01550 -0.01632 2.85701 R5 2.08520 -0.00531 0.00000 -0.00934 -0.00934 2.07586 R6 2.90338 -0.04420 0.00000 0.08027 0.08027 2.98365 R7 2.80731 0.00064 0.00000 0.00226 0.00197 2.80927 R8 2.52156 0.00041 0.00000 0.00262 0.00262 2.52418 R9 2.76465 0.01418 0.00000 -0.01308 -0.01247 2.75218 R10 2.53149 0.00670 0.00000 0.00817 0.00817 2.53966 R11 2.70299 0.01182 0.00000 -0.04590 -0.04506 2.65793 R12 2.06914 -0.00416 0.00000 -0.01857 -0.01857 2.05057 R13 2.05448 0.00283 0.00000 0.00749 0.00749 2.06197 R14 2.04201 -0.00021 0.00000 -0.00094 -0.00094 2.04108 R15 2.04510 -0.00011 0.00000 0.00016 0.00016 2.04526 R16 2.03986 0.00005 0.00000 -0.00019 -0.00019 2.03967 R17 2.03984 0.00012 0.00000 -0.00239 -0.00239 2.03745 R18 2.73510 -0.00782 0.00000 -0.02264 -0.02264 2.71246 R19 2.96764 -0.01155 0.00000 -0.14843 -0.14843 2.81922 A1 2.01445 -0.00541 0.00000 0.01570 0.01462 2.02907 A2 2.08600 0.00337 0.00000 0.01158 0.01177 2.09776 A3 2.18154 0.00172 0.00000 -0.02934 -0.02927 2.15228 A4 1.94141 0.01295 0.00000 0.05461 0.04969 1.99110 A5 2.01935 -0.00086 0.00000 0.02904 0.02728 2.04663 A6 1.72872 -0.01344 0.00000 -0.02121 -0.01952 1.70920 A7 2.00813 -0.00024 0.00000 0.01431 0.01151 2.01964 A8 1.76284 -0.01637 0.00000 -0.03368 -0.03237 1.73047 A9 1.96651 0.01457 0.00000 -0.06220 -0.06242 1.90409 A10 1.96544 -0.00393 0.00000 0.01019 0.00880 1.97424 A11 2.12548 0.00234 0.00000 -0.00768 -0.00697 2.11850 A12 2.19222 0.00154 0.00000 -0.00256 -0.00187 2.19035 A13 2.03553 -0.00352 0.00000 -0.00473 -0.00485 2.03069 A14 2.16220 -0.00496 0.00000 -0.02055 -0.02072 2.14148 A15 2.07533 0.00967 0.00000 0.02793 0.02809 2.10342 A16 2.05600 -0.00003 0.00000 0.06279 0.05283 2.10883 A17 2.06217 -0.00106 0.00000 0.00710 -0.00568 2.05649 A18 2.09648 -0.00200 0.00000 0.02771 0.01520 2.11168 A19 2.10705 -0.00348 0.00000 -0.00075 -0.00080 2.10625 A20 2.15849 -0.00306 0.00000 -0.03568 -0.03675 2.12174 A21 2.00899 0.00804 0.00000 0.04475 0.04392 2.05291 A22 2.15863 0.00005 0.00000 0.00175 0.00174 2.16037 A23 2.15132 0.00004 0.00000 -0.00171 -0.00172 2.14960 A24 1.97322 -0.00009 0.00000 0.00002 0.00000 1.97322 A25 2.15286 0.00016 0.00000 -0.00593 -0.00593 2.14692 A26 2.15678 0.00026 0.00000 0.00313 0.00313 2.15991 A27 1.97344 -0.00044 0.00000 0.00281 0.00281 1.97624 A28 2.12614 0.00684 0.00000 0.17400 0.17400 2.30014 A29 2.35127 -0.14764 0.00000 -0.02580 -0.02580 2.32547 D1 -0.87113 -0.00094 0.00000 0.08931 0.08937 -0.78176 D2 3.07802 -0.01316 0.00000 -0.01771 -0.01843 3.05959 D3 0.97226 -0.02154 0.00000 0.05748 0.05717 1.02943 D4 2.32039 0.00572 0.00000 0.13304 0.13311 2.45350 D5 -0.01364 -0.00651 0.00000 0.02603 0.02531 0.01167 D6 -2.11941 -0.01488 0.00000 0.10121 0.10092 -2.01849 D7 0.22348 -0.01038 0.00000 0.00969 0.00845 0.23193 D8 -3.06615 0.00303 0.00000 0.08423 0.08223 -2.98392 D9 -2.97115 -0.01742 0.00000 -0.03533 -0.03541 -3.00656 D10 0.02241 -0.00401 0.00000 0.03921 0.03837 0.06078 D11 0.83837 0.00290 0.00000 -0.06204 -0.06247 0.77590 D12 -2.31271 -0.00217 0.00000 -0.06714 -0.06703 -2.37974 D13 -3.10525 0.01467 0.00000 0.05133 0.05100 -3.05425 D14 0.02686 0.00960 0.00000 0.04623 0.04643 0.07329 D15 -0.98246 0.02136 0.00000 -0.03961 -0.03942 -1.02187 D16 2.14965 0.01629 0.00000 -0.04471 -0.04398 2.10567 D17 -1.07668 -0.00134 0.00000 -0.06338 -0.06160 -1.13827 D18 0.91064 0.00421 0.00000 -0.02073 -0.02284 0.88780 D19 3.06239 0.00104 0.00000 -0.05626 -0.05593 3.00646 D20 -0.20429 0.00777 0.00000 -0.05052 -0.04912 -0.25341 D21 3.09172 -0.00211 0.00000 -0.07325 -0.07188 3.01984 D22 2.94722 0.01307 0.00000 -0.04516 -0.04430 2.90292 D23 -0.03995 0.00319 0.00000 -0.06788 -0.06706 -0.10702 D24 -0.00368 0.00310 0.00000 0.00477 0.00446 0.00078 D25 -3.13790 0.00291 0.00000 -0.00587 -0.00618 3.13911 D26 3.12714 -0.00268 0.00000 -0.00096 -0.00064 3.12650 D27 -0.00708 -0.00288 0.00000 -0.01160 -0.01128 -0.01836 D28 -0.44382 -0.01058 0.00000 0.15379 0.15417 -0.28965 D29 3.08607 -0.00176 0.00000 -0.11623 -0.11589 2.97018 D30 2.55139 -0.00250 0.00000 0.17101 0.17196 2.72335 D31 -0.20191 0.00631 0.00000 -0.09902 -0.09810 -0.30001 D32 -3.13196 0.00335 0.00000 0.00110 0.00128 -3.13068 D33 -0.00762 0.00210 0.00000 0.00163 0.00180 -0.00582 D34 0.16736 -0.00560 0.00000 -0.01928 -0.01946 0.14790 D35 -2.99149 -0.00685 0.00000 -0.01876 -0.01893 -3.01042 D36 0.45533 0.01188 0.00000 -0.13348 -0.13429 0.32104 D37 -2.55029 0.00037 0.00000 -0.19575 -0.19886 -2.74915 D38 -3.08247 0.00311 0.00000 0.13753 0.13993 -2.94254 D39 0.19510 -0.00840 0.00000 0.07526 0.07536 0.27046 D40 -1.70094 0.00056 0.00000 0.09636 0.09636 -1.60459 Item Value Threshold Converged? Maximum Force 0.147640 0.000450 NO RMS Force 0.018086 0.000300 NO Maximum Displacement 0.285658 0.001800 NO RMS Displacement 0.079338 0.001200 NO Predicted change in Energy= 5.194132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330988 0.786484 -0.010868 2 6 0 -0.775535 1.288959 -1.306723 3 6 0 -1.630228 2.533411 -1.225639 4 6 0 -1.095036 3.548432 -0.280497 5 6 0 -0.064744 3.092568 0.642409 6 6 0 0.142536 1.720246 0.870560 7 1 0 -3.093189 1.915366 -2.651430 8 1 0 -0.303841 -0.275959 0.179286 9 1 0 -1.084221 0.546640 -2.055301 10 6 0 -2.736449 2.666681 -1.962331 11 6 0 -1.623515 4.778203 -0.160016 12 1 0 0.457550 3.841558 1.228665 13 1 0 0.630078 1.430330 1.802683 14 1 0 -1.232972 5.522262 0.517367 15 1 0 -2.465632 5.127380 -0.735664 16 1 0 -3.370255 3.543218 -1.925502 17 16 0 1.389901 3.092565 -1.246210 18 8 0 1.392577 4.488417 -1.580690 19 8 0 0.584720 1.947951 -1.763124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459226 0.000000 3 C 2.493079 1.511865 0.000000 4 C 2.878337 2.502086 1.486603 0.000000 5 C 2.411572 2.749062 2.500600 1.456390 0.000000 6 C 1.368595 2.401962 2.863211 2.489735 1.406516 7 H 3.984557 2.751753 2.134272 3.504403 4.626734 8 H 1.079667 2.209001 3.409644 3.932347 3.408610 9 H 2.191938 1.098497 2.221199 3.487234 3.846911 10 C 3.623478 2.484577 1.335740 2.510037 3.755537 11 C 4.198415 3.769460 2.484892 1.343928 2.432081 12 H 3.389943 3.803216 3.477596 2.184953 1.085115 13 H 2.151082 3.415280 3.936560 3.435406 2.142906 14 H 4.849763 4.632214 3.482687 2.133452 2.698853 15 H 4.891361 4.232731 2.768872 2.139810 3.435668 16 H 4.527974 3.492441 2.130073 2.807612 4.209947 17 S 3.131380 2.818824 3.071524 2.704687 2.383878 18 O 4.374852 3.874571 3.617383 2.960118 3.002391 19 O 2.293017 1.578881 2.353221 2.753417 2.741996 6 7 8 9 10 6 C 0.000000 7 H 4.786691 0.000000 8 H 2.159154 4.538207 0.000000 9 H 3.382743 2.502945 2.505801 0.000000 10 C 4.148441 1.080091 4.377583 2.689438 0.000000 11 C 3.678604 4.069757 5.234617 4.667877 2.990901 12 H 2.174268 5.601170 4.316812 4.900814 4.665235 13 H 1.091147 5.825556 2.533584 4.313209 5.199750 14 H 4.058583 5.148920 5.881917 5.603353 4.069850 15 H 4.581601 3.792232 5.891226 4.963156 2.762805 16 H 4.845708 1.803785 5.330960 3.771243 1.082304 17 S 2.814231 4.843402 4.030851 3.641105 4.209629 18 O 3.903076 5.281021 5.354870 4.679465 4.529153 19 O 2.680237 3.783803 3.083549 2.198728 3.403883 11 12 13 14 15 11 C 0.000000 12 H 2.671436 0.000000 13 H 4.487663 2.484609 0.000000 14 H 1.079349 2.487685 4.676206 0.000000 15 H 1.078173 3.749256 5.449294 1.801518 0.000000 16 H 2.773667 4.968890 5.862279 3.801605 2.177987 17 S 3.619651 2.748686 3.554730 3.986614 4.389336 18 O 3.346506 3.030706 4.623907 3.516275 4.001016 19 O 3.931487 3.542982 3.603466 4.613062 4.524278 16 17 18 19 16 H 0.000000 17 S 4.829453 0.000000 18 O 4.867943 1.435370 0.000000 19 O 4.267677 1.491865 2.672056 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 -0.439404 -2.021141 0.598370 2 6 0 -0.820612 -1.311898 -0.618592 3 6 0 -1.425019 0.052141 -0.374002 4 6 0 -0.681785 0.846683 0.639060 5 6 0 0.272211 0.115351 1.461322 6 6 0 0.226204 -1.288030 1.543127 7 1 0 -3.019424 -0.134070 -1.780529 8 1 0 -0.605542 -3.084694 0.681649 9 1 0 -1.284647 -1.902032 -1.420533 10 6 0 -2.508291 0.462357 -1.039169 11 6 0 -0.967435 2.132601 0.905448 12 1 0 0.942417 0.690114 2.092151 13 1 0 0.678517 -1.758946 2.417342 14 1 0 -0.424814 2.716996 1.632798 15 1 0 -1.746252 2.688591 0.408681 16 1 0 -2.965836 1.431078 -0.885499 17 16 0 1.644428 0.048983 -0.486881 18 8 0 1.897834 1.448226 -0.682307 19 8 0 0.624606 -0.868121 -1.073860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3333872 1.1251139 0.9378698 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 352.0893208178 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 -0.008643 -0.013560 0.003121 Ang= -1.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.163140519879E-01 A.U. after 17 cycles NFock= 16 Conv=0.89D-08 -V/T= 1.0005 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 -0.003790246 -0.005998043 -0.003074545 2 6 0.001568721 0.013004271 0.014250308 3 6 -0.000265148 -0.001570608 -0.001874608 4 6 -0.022345544 0.003065626 0.009085940 5 6 0.043153800 0.007642460 -0.030321152 6 6 -0.011654373 -0.003850500 0.020620067 7 1 -0.000053423 -0.000053819 0.000229964 8 1 0.002866391 -0.000276097 -0.001698157 9 1 0.007817978 0.003491741 -0.003594251 10 6 -0.000408582 0.000446591 0.000386873 11 6 0.000044457 0.001788862 -0.003147935 12 1 -0.006009020 -0.000097639 0.007442722 13 1 0.001980879 -0.002158266 -0.000788061 14 1 -0.000918597 -0.000137863 0.000951839 15 1 0.001373385 0.001020934 -0.001785838 16 1 -0.000001844 -0.000132044 -0.000114593 17 16 -0.012036929 0.020707645 0.026679471 18 8 0.001885816 -0.005705668 0.000036370 19 8 -0.003207723 -0.031187585 -0.033284413 ------------------------------------------------------------------- Cartesian Forces: Max 0.043153800 RMS 0.011905894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076014744 RMS 0.009368356 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.05334 0.00215 0.00954 0.01049 0.01530 Eigenvalues --- 0.01757 0.01939 0.01993 0.02413 0.02709 Eigenvalues --- 0.03315 0.03846 0.03945 0.04444 0.04510 Eigenvalues --- 0.04909 0.08155 0.08457 0.08551 0.08702 Eigenvalues --- 0.09874 0.10491 0.10624 0.10883 0.11424 Eigenvalues --- 0.12262 0.14130 0.14755 0.15776 0.16956 Eigenvalues --- 0.18105 0.24143 0.24774 0.25846 0.26185 Eigenvalues --- 0.26838 0.26974 0.27752 0.27961 0.28272 Eigenvalues --- 0.28893 0.34211 0.35551 0.37736 0.39961 Eigenvalues --- 0.44207 0.47684 0.63544 0.72641 0.77844 Eigenvalues --- 0.79315 Eigenvectors required to have negative eigenvalues: A29 R19 D28 D36 D37 1 -0.42096 0.37403 -0.26695 0.26104 0.25678 A28 R6 D30 D31 D39 1 -0.23380 -0.23207 -0.22564 0.18290 -0.16325 RFO step: Lambda0=3.668237797D-02 Lambda=-2.46496163D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.07942714 RMS(Int)= 0.00751108 Iteration 2 RMS(Cart)= 0.00880784 RMS(Int)= 0.00279395 Iteration 3 RMS(Cart)= 0.00006576 RMS(Int)= 0.00279327 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00279327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75754 0.00117 0.00000 -0.07250 -0.07329 2.68424 R2 2.58627 0.00638 0.00000 0.04533 0.04571 2.63198 R3 2.04027 0.00004 0.00000 0.00107 0.00107 2.04134 R4 2.85701 0.00134 0.00000 -0.01776 -0.01862 2.83839 R5 2.07586 -0.00211 0.00000 -0.00573 -0.00573 2.07013 R6 2.98365 -0.01637 0.00000 0.14981 0.14981 3.13346 R7 2.80927 0.00189 0.00000 0.00289 0.00250 2.81177 R8 2.52418 0.00013 0.00000 0.00340 0.00340 2.52759 R9 2.75218 0.01275 0.00000 -0.00756 -0.00687 2.74530 R10 2.53966 0.00189 0.00000 0.00519 0.00519 2.54485 R11 2.65793 0.00988 0.00000 -0.05947 -0.05841 2.59952 R12 2.05057 0.00106 0.00000 -0.00386 -0.00386 2.04671 R13 2.06197 0.00079 0.00000 0.00382 0.00382 2.06579 R14 2.04108 -0.00009 0.00000 -0.00044 -0.00044 2.04064 R15 2.04526 -0.00011 0.00000 -0.00065 -0.00065 2.04460 R16 2.03967 0.00017 0.00000 0.00011 0.00011 2.03979 R17 2.03745 0.00021 0.00000 -0.00127 -0.00127 2.03618 R18 2.71246 -0.00555 0.00000 -0.03769 -0.03769 2.67477 R19 2.81922 0.01529 0.00000 -0.03327 -0.03327 2.78594 A1 2.02907 -0.00189 0.00000 0.01830 0.01598 2.04505 A2 2.09776 0.00084 0.00000 0.00977 0.01052 2.10828 A3 2.15228 0.00076 0.00000 -0.03240 -0.03189 2.12039 A4 1.99110 0.00453 0.00000 0.05836 0.05171 2.04281 A5 2.04663 -0.00058 0.00000 0.03689 0.03408 2.08071 A6 1.70920 -0.00441 0.00000 -0.02367 -0.02197 1.68723 A7 2.01964 -0.00035 0.00000 0.00886 0.00452 2.02415 A8 1.73047 -0.00465 0.00000 -0.02824 -0.02673 1.70374 A9 1.90409 0.00389 0.00000 -0.09383 -0.09396 1.81013 A10 1.97424 -0.00033 0.00000 0.01863 0.01619 1.99043 A11 2.11850 0.00070 0.00000 -0.01113 -0.00996 2.10854 A12 2.19035 -0.00040 0.00000 -0.00731 -0.00614 2.18421 A13 2.03069 -0.00188 0.00000 -0.00487 -0.00607 2.02462 A14 2.14148 -0.00180 0.00000 -0.01061 -0.01031 2.13117 A15 2.10342 0.00435 0.00000 0.01922 0.01968 2.12311 A16 2.10883 -0.00178 0.00000 0.04909 0.03644 2.14527 A17 2.05649 0.00093 0.00000 -0.01856 -0.03219 2.02429 A18 2.11168 -0.00028 0.00000 0.00127 -0.01259 2.09908 A19 2.10625 -0.00203 0.00000 0.00715 0.00605 2.11230 A20 2.12174 -0.00102 0.00000 -0.04032 -0.04131 2.08043 A21 2.05291 0.00349 0.00000 0.03851 0.03746 2.09038 A22 2.16037 -0.00015 0.00000 -0.00033 -0.00035 2.16002 A23 2.14960 0.00021 0.00000 0.00059 0.00057 2.15017 A24 1.97322 -0.00006 0.00000 -0.00030 -0.00031 1.97290 A25 2.14692 0.00027 0.00000 -0.00294 -0.00294 2.14398 A26 2.15991 0.00000 0.00000 0.00182 0.00182 2.16173 A27 1.97624 -0.00028 0.00000 0.00117 0.00117 1.97741 A28 2.30014 0.00129 0.00000 0.16030 0.16030 2.46044 A29 2.32547 -0.07601 0.00000 -0.02532 -0.02532 2.30015 D1 -0.78176 -0.00176 0.00000 0.13388 0.13415 -0.64761 D2 3.05959 -0.00644 0.00000 -0.00726 -0.00877 3.05082 D3 1.02943 -0.00802 0.00000 0.10520 0.10488 1.13431 D4 2.45350 0.00158 0.00000 0.18536 0.18571 2.63921 D5 0.01167 -0.00310 0.00000 0.04422 0.04278 0.05445 D6 -2.01849 -0.00468 0.00000 0.15668 0.15643 -1.86207 D7 0.23193 -0.00607 0.00000 0.00204 0.00074 0.23266 D8 -2.98392 0.00128 0.00000 0.09058 0.08801 -2.89591 D9 -3.00656 -0.00952 0.00000 -0.04860 -0.04867 -3.05522 D10 0.06078 -0.00218 0.00000 0.03995 0.03861 0.09939 D11 0.77590 0.00288 0.00000 -0.10177 -0.10243 0.67348 D12 -2.37974 0.00063 0.00000 -0.08830 -0.08832 -2.46806 D13 -3.05425 0.00734 0.00000 0.04833 0.04734 -3.00691 D14 0.07329 0.00509 0.00000 0.06180 0.06145 0.13474 D15 -1.02187 0.00894 0.00000 -0.07674 -0.07667 -1.09855 D16 2.10567 0.00669 0.00000 -0.06327 -0.06257 2.04310 D17 -1.13827 -0.00095 0.00000 -0.06275 -0.05998 -1.19826 D18 0.88780 0.00158 0.00000 -0.01454 -0.01746 0.87034 D19 3.00646 0.00040 0.00000 -0.05626 -0.05611 2.95034 D20 -0.25341 0.00463 0.00000 -0.04615 -0.04506 -0.29848 D21 3.01984 -0.00144 0.00000 -0.07994 -0.07880 2.94104 D22 2.90292 0.00698 0.00000 -0.06026 -0.05986 2.84306 D23 -0.10702 0.00091 0.00000 -0.09404 -0.09359 -0.20061 D24 0.00078 0.00146 0.00000 -0.00731 -0.00756 -0.00678 D25 3.13911 0.00129 0.00000 -0.01964 -0.01990 3.11921 D26 3.12650 -0.00108 0.00000 0.00812 0.00837 3.13488 D27 -0.01836 -0.00125 0.00000 -0.00421 -0.00396 -0.02232 D28 -0.28965 -0.00934 0.00000 0.19169 0.19103 -0.09862 D29 2.97018 0.00140 0.00000 -0.11034 -0.10947 2.86071 D30 2.72335 -0.00389 0.00000 0.22233 0.22219 2.94554 D31 -0.30001 0.00684 0.00000 -0.07969 -0.07831 -0.37832 D32 -3.13068 0.00181 0.00000 -0.00602 -0.00586 -3.13654 D33 -0.00582 0.00084 0.00000 -0.00181 -0.00165 -0.00747 D34 0.14790 -0.00402 0.00000 -0.03929 -0.03944 0.10846 D35 -3.01042 -0.00500 0.00000 -0.03508 -0.03524 -3.04566 D36 0.32104 0.01007 0.00000 -0.17117 -0.17122 0.14982 D37 -2.74915 0.00318 0.00000 -0.25309 -0.25571 -3.00486 D38 -2.94254 -0.00094 0.00000 0.13925 0.14056 -2.80198 D39 0.27046 -0.00782 0.00000 0.05733 0.05607 0.32652 D40 -1.60459 -0.00454 0.00000 0.05046 0.05046 -1.55412 Item Value Threshold Converged? Maximum Force 0.076015 0.000450 NO RMS Force 0.009368 0.000300 NO Maximum Displacement 0.308472 0.001800 NO RMS Displacement 0.081292 0.001200 NO Predicted change in Energy= 8.249808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317253 0.776969 -0.019005 2 6 0 -0.839992 1.265695 -1.246011 3 6 0 -1.656016 2.525333 -1.187236 4 6 0 -1.138934 3.538418 -0.227961 5 6 0 -0.197813 3.052139 0.766177 6 6 0 0.118982 1.720987 0.907479 7 1 0 -3.096019 1.924523 -2.645263 8 1 0 -0.140605 -0.278888 0.125426 9 1 0 -1.112787 0.553547 -2.032441 10 6 0 -2.743837 2.673181 -1.951307 11 6 0 -1.600609 4.803270 -0.204690 12 1 0 0.380397 3.808688 1.282272 13 1 0 0.732545 1.395722 1.751728 14 1 0 -1.230932 5.548798 0.482805 15 1 0 -2.361288 5.177014 -0.870042 16 1 0 -3.370560 3.554759 -1.925415 17 16 0 1.346910 3.106807 -1.339466 18 8 0 1.449614 4.505549 -1.530265 19 8 0 0.568954 1.942202 -1.799809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420441 0.000000 3 C 2.492755 1.502010 0.000000 4 C 2.888672 2.508198 1.487926 0.000000 5 C 2.409809 2.766347 2.493934 1.452752 0.000000 6 C 1.392783 2.400925 2.861017 2.484881 1.375606 7 H 3.991948 2.735255 2.135515 3.504024 4.616172 8 H 1.080231 2.180761 3.447202 3.961486 3.392577 9 H 2.176400 1.095465 2.213008 3.488020 3.861658 10 C 3.635618 2.470442 1.337542 2.508838 3.743069 11 C 4.229963 3.765279 2.481424 1.346676 2.444766 12 H 3.372144 3.787925 3.448543 2.159217 1.083072 13 H 2.149518 3.387657 3.952057 3.465941 2.140232 14 H 4.884361 4.635365 3.480098 2.134311 2.716789 15 H 4.925722 4.213562 2.762143 2.142758 3.445712 16 H 4.546780 3.479250 2.131734 2.803885 4.190898 17 S 3.152967 2.860239 3.062490 2.757019 2.612066 18 O 4.394091 3.977405 3.699170 3.054819 3.178060 19 O 2.305297 1.658157 2.380289 2.817001 2.898996 6 7 8 9 10 6 C 0.000000 7 H 4.795793 0.000000 8 H 2.162983 4.611530 0.000000 9 H 3.394599 2.487636 2.508880 0.000000 10 C 4.156328 1.079859 4.450207 2.675771 0.000000 11 C 3.700592 4.059536 5.298011 4.651751 2.982435 12 H 2.137125 5.573246 4.279955 4.879842 4.637482 13 H 1.093167 5.854149 2.492302 4.293536 5.237327 14 H 4.081024 5.137969 5.939568 5.594011 4.059921 15 H 4.610362 3.777557 5.974048 4.928120 2.754026 16 H 4.854371 1.803115 5.416217 3.757162 1.081958 17 S 2.911540 4.779385 3.977630 3.612403 4.158917 18 O 3.932806 5.344876 5.306689 4.736707 4.595637 19 O 2.753329 3.761268 3.023780 2.193338 3.395860 11 12 13 14 15 11 C 0.000000 12 H 2.669201 0.000000 13 H 4.569744 2.483304 0.000000 14 H 1.079409 2.502701 4.765863 0.000000 15 H 1.077502 3.744543 5.544695 1.801700 0.000000 16 H 2.766298 4.942005 5.917626 3.788631 2.182694 17 S 3.585187 2.881023 3.586187 3.991148 4.272803 18 O 3.339108 3.088560 4.577848 3.510861 3.925523 19 O 3.929010 3.608122 3.597057 4.632219 4.462599 16 17 18 19 16 H 0.000000 17 S 4.774779 0.000000 18 O 4.928917 1.415427 0.000000 19 O 4.258625 1.474257 2.723778 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 -0.545060 -2.016578 0.540228 2 6 0 -0.921472 -1.272933 -0.609971 3 6 0 -1.414464 0.128110 -0.386203 4 6 0 -0.682446 0.865493 0.678850 5 6 0 0.103650 0.052774 1.591007 6 6 0 0.092383 -1.322555 1.565822 7 1 0 -2.938502 0.067945 -1.880898 8 1 0 -0.626861 -3.093624 0.553647 9 1 0 -1.346626 -1.799313 -1.471489 10 6 0 -2.426439 0.621790 -1.108148 11 6 0 -0.829654 2.191522 0.861913 12 1 0 0.839232 0.581922 2.184274 13 1 0 0.600555 -1.884039 2.354182 14 1 0 -0.301271 2.738969 1.627573 15 1 0 -1.471293 2.813123 0.259483 16 1 0 -2.825294 1.617411 -0.965714 17 16 0 1.642125 -0.007757 -0.519046 18 8 0 2.077477 1.338858 -0.542080 19 8 0 0.614656 -0.889360 -1.102585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3053161 1.1038643 0.9294975 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 350.6128658622 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999429 -0.008260 0.014920 0.029185 Ang= -3.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.248912973971E-01 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 1.0007 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 -0.004342319 -0.008507667 -0.004194374 2 6 -0.006918416 0.000581271 0.010013201 3 6 -0.000800030 -0.000662563 -0.001971138 4 6 -0.022742472 0.003819730 0.003459795 5 6 0.036468020 0.010469036 -0.022402542 6 6 -0.005940364 -0.005455431 0.017457235 7 1 0.000068267 -0.000054827 0.000067580 8 1 0.001588066 -0.000314710 -0.001218190 9 1 0.003600743 0.001055275 -0.001931088 10 6 -0.000557137 0.000864940 0.001129729 11 6 0.002144583 -0.001528161 -0.001038722 12 1 -0.006481423 0.002302921 0.012090501 13 1 -0.000459302 -0.000067951 0.000222727 14 1 -0.000909156 0.000018502 0.000726708 15 1 0.001074180 0.000580916 -0.001355552 16 1 0.000056235 -0.000125541 -0.000177291 17 16 -0.007595957 -0.001481822 0.014044969 18 8 -0.000324504 -0.001855663 -0.003116728 19 8 0.012070986 0.000361743 -0.021806821 ------------------------------------------------------------------- Cartesian Forces: Max 0.036468020 RMS 0.008624523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030600274 RMS 0.004654426 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06407 0.00229 0.00997 0.01075 0.01505 Eigenvalues --- 0.01763 0.01933 0.02038 0.02513 0.02722 Eigenvalues --- 0.03431 0.03740 0.04098 0.04469 0.04628 Eigenvalues --- 0.05217 0.06919 0.08162 0.08534 0.08663 Eigenvalues --- 0.09817 0.10344 0.10625 0.10879 0.11790 Eigenvalues --- 0.12276 0.14144 0.14606 0.15557 0.16958 Eigenvalues --- 0.18058 0.24091 0.24760 0.25834 0.26084 Eigenvalues --- 0.26838 0.26973 0.27726 0.27959 0.28259 Eigenvalues --- 0.28854 0.34010 0.35447 0.37490 0.39820 Eigenvalues --- 0.43796 0.47605 0.63429 0.72565 0.77844 Eigenvalues --- 0.79306 Eigenvectors required to have negative eigenvalues: R19 A29 R6 D28 D37 1 -0.44252 0.40600 0.29999 0.24427 -0.24347 D36 A28 D30 D1 D4 1 -0.23836 0.22583 0.21328 0.15363 0.15114 RFO step: Lambda0=7.580549910D-03 Lambda=-1.09309125D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.05931531 RMS(Int)= 0.00277763 Iteration 2 RMS(Cart)= 0.00345528 RMS(Int)= 0.00085009 Iteration 3 RMS(Cart)= 0.00000588 RMS(Int)= 0.00085008 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68424 0.00331 0.00000 -0.06639 -0.06668 2.61757 R2 2.63198 0.01125 0.00000 0.04161 0.04160 2.67358 R3 2.04134 0.00040 0.00000 0.00271 0.00271 2.04405 R4 2.83839 0.00360 0.00000 -0.01432 -0.01422 2.82416 R5 2.07013 -0.00020 0.00000 -0.00482 -0.00482 2.06531 R6 3.13346 0.00595 0.00000 0.20816 0.20816 3.34162 R7 2.81177 0.00268 0.00000 -0.00101 -0.00104 2.81073 R8 2.52759 -0.00016 0.00000 0.00321 0.00321 2.53080 R9 2.74530 0.01233 0.00000 0.01882 0.01890 2.76420 R10 2.54485 -0.00169 0.00000 -0.00408 -0.00408 2.54077 R11 2.59952 0.01075 0.00000 -0.01679 -0.01664 2.58288 R12 2.04671 0.00391 0.00000 0.01148 0.01148 2.05819 R13 2.06579 -0.00007 0.00000 -0.00318 -0.00318 2.06260 R14 2.04064 -0.00003 0.00000 0.00013 0.00013 2.04077 R15 2.04460 -0.00014 0.00000 -0.00059 -0.00059 2.04402 R16 2.03979 0.00016 0.00000 0.00016 0.00016 2.03995 R17 2.03618 0.00028 0.00000 0.00052 0.00052 2.03671 R18 2.67477 -0.00144 0.00000 -0.01771 -0.01771 2.65706 R19 2.78594 -0.00340 0.00000 -0.14547 -0.14547 2.64048 A1 2.04505 0.00040 0.00000 0.01442 0.01326 2.05832 A2 2.10828 -0.00044 0.00000 0.00978 0.00989 2.11817 A3 2.12039 -0.00001 0.00000 -0.03015 -0.03003 2.09036 A4 2.04281 -0.00029 0.00000 0.04132 0.03836 2.08117 A5 2.08071 -0.00005 0.00000 0.03482 0.03201 2.11272 A6 1.68723 0.00156 0.00000 -0.01795 -0.01697 1.67026 A7 2.02415 0.00037 0.00000 -0.00316 -0.00776 2.01640 A8 1.70374 -0.00005 0.00000 -0.04023 -0.03976 1.66398 A9 1.81013 -0.00157 0.00000 -0.07477 -0.07482 1.73532 A10 1.99043 0.00270 0.00000 0.02095 0.02046 2.01089 A11 2.10854 -0.00023 0.00000 -0.00953 -0.00948 2.09907 A12 2.18421 -0.00247 0.00000 -0.01142 -0.01142 2.17279 A13 2.02462 0.00032 0.00000 -0.01306 -0.01415 2.01047 A14 2.13117 -0.00069 0.00000 0.00841 0.00805 2.13922 A15 2.12311 0.00059 0.00000 0.01029 0.00987 2.13298 A16 2.14527 -0.00385 0.00000 0.00996 0.00964 2.15491 A17 2.02429 0.00342 0.00000 -0.00413 -0.00402 2.02027 A18 2.09908 0.00225 0.00000 -0.00549 -0.00524 2.09384 A19 2.11230 -0.00090 0.00000 -0.00298 -0.00423 2.10807 A20 2.08043 0.00044 0.00000 -0.01302 -0.01368 2.06675 A21 2.09038 0.00044 0.00000 0.01512 0.01435 2.10472 A22 2.16002 -0.00023 0.00000 -0.00046 -0.00046 2.15957 A23 2.15017 0.00026 0.00000 0.00055 0.00055 2.15072 A24 1.97290 -0.00003 0.00000 -0.00014 -0.00014 1.97277 A25 2.14398 0.00041 0.00000 0.00178 0.00178 2.14576 A26 2.16173 -0.00021 0.00000 0.00087 0.00087 2.16260 A27 1.97741 -0.00020 0.00000 -0.00259 -0.00260 1.97481 A28 2.46044 -0.00635 0.00000 0.05549 0.05549 2.51593 A29 2.30015 -0.03060 0.00000 -0.00005 -0.00005 2.30011 D1 -0.64761 -0.00120 0.00000 0.11644 0.11702 -0.53059 D2 3.05082 -0.00137 0.00000 -0.01917 -0.02110 3.02973 D3 1.13431 -0.00048 0.00000 0.06998 0.06967 1.20398 D4 2.63921 -0.00081 0.00000 0.16438 0.16554 2.80474 D5 0.05445 -0.00098 0.00000 0.02877 0.02742 0.08188 D6 -1.86207 -0.00009 0.00000 0.11792 0.11819 -1.74387 D7 0.23266 -0.00318 0.00000 -0.06173 -0.06181 0.17085 D8 -2.89591 -0.00114 0.00000 0.01705 0.01626 -2.87966 D9 -3.05522 -0.00361 0.00000 -0.10645 -0.10606 3.12190 D10 0.09939 -0.00157 0.00000 -0.02767 -0.02799 0.07139 D11 0.67348 0.00216 0.00000 -0.09066 -0.09149 0.58198 D12 -2.46806 0.00196 0.00000 -0.06040 -0.06108 -2.52914 D13 -3.00691 0.00219 0.00000 0.05212 0.05098 -2.95593 D14 0.13474 0.00199 0.00000 0.08238 0.08139 0.21613 D15 -1.09855 0.00047 0.00000 -0.05793 -0.05767 -1.15621 D16 2.04310 0.00027 0.00000 -0.02767 -0.02725 2.01585 D17 -1.19826 0.00065 0.00000 -0.02369 -0.02302 -1.22128 D18 0.87034 0.00067 0.00000 0.00671 0.00554 0.87588 D19 2.95034 0.00060 0.00000 -0.03256 -0.03206 2.91829 D20 -0.29848 0.00229 0.00000 0.02445 0.02349 -0.27499 D21 2.94104 -0.00030 0.00000 -0.04025 -0.04074 2.90031 D22 2.84306 0.00250 0.00000 -0.00733 -0.00838 2.83468 D23 -0.20061 -0.00010 0.00000 -0.07204 -0.07261 -0.27321 D24 -0.00678 0.00014 0.00000 -0.02389 -0.02368 -0.03046 D25 3.11921 0.00020 0.00000 -0.02715 -0.02694 3.09227 D26 3.13488 -0.00008 0.00000 0.00991 0.00970 -3.13861 D27 -0.02232 -0.00002 0.00000 0.00665 0.00644 -0.01588 D28 -0.09862 -0.00691 0.00000 0.03775 0.03735 -0.06127 D29 2.86071 0.00467 0.00000 0.03918 0.03901 2.89972 D30 2.94554 -0.00440 0.00000 0.10203 0.10122 3.04676 D31 -0.37832 0.00717 0.00000 0.10346 0.10288 -0.27544 D32 -3.13654 0.00041 0.00000 -0.01142 -0.01126 3.13539 D33 -0.00747 -0.00016 0.00000 -0.00473 -0.00457 -0.01204 D34 0.10846 -0.00231 0.00000 -0.07845 -0.07862 0.02984 D35 -3.04566 -0.00288 0.00000 -0.07177 -0.07193 -3.11759 D36 0.14982 0.00724 0.00000 -0.01915 -0.01901 0.13081 D37 -3.00486 0.00518 0.00000 -0.09858 -0.09899 -3.10385 D38 -2.80198 -0.00490 0.00000 -0.02087 -0.02095 -2.82293 D39 0.32652 -0.00696 0.00000 -0.10031 -0.10093 0.22559 D40 -1.55412 -0.00397 0.00000 -0.01078 -0.01078 -1.56490 Item Value Threshold Converged? Maximum Force 0.030600 0.000450 NO RMS Force 0.004654 0.000300 NO Maximum Displacement 0.231987 0.001800 NO RMS Displacement 0.059729 0.001200 NO Predicted change in Energy=-2.341145D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315438 0.770034 -0.028060 2 6 0 -0.887341 1.245643 -1.196556 3 6 0 -1.666968 2.520179 -1.161632 4 6 0 -1.177252 3.536170 -0.191982 5 6 0 -0.254730 3.032216 0.825185 6 6 0 0.090183 1.714966 0.943654 7 1 0 -3.091256 1.926321 -2.639775 8 1 0 -0.017843 -0.265032 0.072318 9 1 0 -1.123779 0.571339 -2.023524 10 6 0 -2.744901 2.673701 -1.941415 11 6 0 -1.582360 4.817896 -0.220166 12 1 0 0.289380 3.789782 1.387570 13 1 0 0.756347 1.384898 1.742786 14 1 0 -1.235204 5.558893 0.483901 15 1 0 -2.276969 5.213158 -0.943279 16 1 0 -3.369093 3.556873 -1.922621 17 16 0 1.328712 3.091821 -1.426632 18 8 0 1.476581 4.480413 -1.590760 19 8 0 0.592685 1.975441 -1.832036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385157 0.000000 3 C 2.484880 1.494483 0.000000 4 C 2.901913 2.517881 1.487373 0.000000 5 C 2.418508 2.771186 2.490791 1.462752 0.000000 6 C 1.414798 2.399232 2.858002 2.492558 1.366802 7 H 3.982866 2.720927 2.136860 3.499530 4.612464 8 H 1.081665 2.155970 3.464051 3.982866 3.390394 9 H 2.162122 1.092916 2.199066 3.485344 3.863457 10 C 3.631414 2.458596 1.339243 2.502378 3.739460 11 C 4.245843 3.767940 2.484556 1.344518 2.458457 12 H 3.389497 3.812482 3.455086 2.170326 1.089146 13 H 2.159323 3.370584 3.949299 3.479957 2.139608 14 H 4.903187 4.642097 3.482525 2.133445 2.731648 15 H 4.942326 4.211459 2.769822 2.141522 3.460264 16 H 4.547598 3.468148 2.133323 2.792796 4.186282 17 S 3.170162 2.893474 3.061225 2.828721 2.753456 18 O 4.406844 4.025824 3.729420 3.144997 3.306282 19 O 2.352025 1.768308 2.419135 2.873731 2.982567 6 7 8 9 10 6 C 0.000000 7 H 4.796581 0.000000 8 H 2.165938 4.647940 0.000000 9 H 3.403782 2.467125 2.512999 0.000000 10 C 4.156982 1.079928 4.486438 2.656069 0.000000 11 C 3.712149 4.061093 5.326295 4.636339 2.985259 12 H 2.131103 5.578592 4.273849 4.898056 4.640544 13 H 1.091482 5.856964 2.472267 4.287405 5.243386 14 H 4.091919 5.137884 5.964015 5.583483 4.060256 15 H 4.626151 3.787408 6.012126 4.903393 2.768407 16 H 4.855383 1.802832 5.460551 3.736981 1.081647 17 S 3.007979 4.729294 3.915166 3.567046 4.127245 18 O 3.999131 5.337504 5.245797 4.714872 4.605224 19 O 2.832809 3.771774 3.003169 2.225852 3.411600 11 12 13 14 15 11 C 0.000000 12 H 2.673059 0.000000 13 H 4.594367 2.475419 0.000000 14 H 1.079493 2.504143 4.793047 0.000000 15 H 1.077779 3.747667 5.574184 1.800458 0.000000 16 H 2.771452 4.939235 5.930594 3.788524 2.212493 17 S 3.592942 3.080113 3.645052 4.038595 4.211251 18 O 3.368909 3.279767 4.605810 3.580659 3.878826 19 O 3.925366 3.708057 3.626965 4.641753 4.416743 16 17 18 19 16 H 0.000000 17 S 4.746751 0.000000 18 O 4.944048 1.406055 0.000000 19 O 4.266711 1.397280 2.667278 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 -0.593790 -2.026774 0.455545 2 6 0 -0.939679 -1.259869 -0.644853 3 6 0 -1.389697 0.150381 -0.439527 4 6 0 -0.748343 0.860774 0.699018 5 6 0 -0.058100 0.000838 1.660122 6 6 0 -0.051058 -1.363673 1.581330 7 1 0 -2.793050 0.151258 -2.050977 8 1 0 -0.563134 -3.106675 0.401918 9 1 0 -1.265087 -1.727064 -1.577754 10 6 0 -2.333508 0.679463 -1.228745 11 6 0 -0.829337 2.193315 0.858716 12 1 0 0.605986 0.508928 2.358028 13 1 0 0.450392 -1.961559 2.344489 14 1 0 -0.371011 2.714385 1.685594 15 1 0 -1.348641 2.849774 0.179753 16 1 0 -2.726128 1.678460 -1.095268 17 16 0 1.666782 -0.013538 -0.486060 18 8 0 2.157224 1.302581 -0.420577 19 8 0 0.718182 -0.839783 -1.094229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2868635 1.0814730 0.9236858 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 349.4843598370 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999544 -0.010824 0.027248 0.007283 Ang= -3.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.229247584232E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 1.0007 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 -0.000746465 -0.009409459 -0.001445166 2 6 -0.021560686 -0.008316305 0.007005673 3 6 -0.002514013 -0.000185041 -0.001054174 4 6 -0.011020061 -0.000516416 0.002647405 5 6 0.024259078 0.005558784 -0.010437539 6 6 -0.003195486 0.005914476 0.010671208 7 1 0.000147486 0.000029482 0.000053255 8 1 -0.000364172 -0.001042155 -0.000125965 9 1 0.002038808 -0.000838941 -0.000960383 10 6 -0.000561630 0.001315709 0.001018764 11 6 0.001072386 -0.001860746 0.000748135 12 1 -0.007169729 0.000180351 0.007985318 13 1 -0.001805696 -0.000167341 0.001325312 14 1 -0.000266830 0.000210271 0.000295475 15 1 0.000373483 0.000160931 -0.000771378 16 1 0.000182590 -0.000105364 -0.000304676 17 16 0.020717743 0.030649007 0.017634235 18 8 0.000520438 -0.000005644 -0.002515955 19 8 -0.000107246 -0.021571599 -0.031769543 ------------------------------------------------------------------- Cartesian Forces: Max 0.031769543 RMS 0.009361486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040056756 RMS 0.005874223 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 --- -0.04855 -0.02108 0.00252 0.01049 0.01389 Eigenvalues --- 0.01717 0.01825 0.01969 0.02505 0.02655 Eigenvalues --- 0.03139 0.03657 0.04138 0.04456 0.04629 Eigenvalues --- 0.05576 0.06913 0.08329 0.08539 0.08671 Eigenvalues --- 0.09753 0.10140 0.10626 0.10877 0.12074 Eigenvalues --- 0.12279 0.14115 0.14562 0.15506 0.17032 Eigenvalues --- 0.17604 0.24072 0.24740 0.25819 0.25980 Eigenvalues --- 0.26838 0.26973 0.27706 0.27959 0.28246 Eigenvalues --- 0.28852 0.34033 0.35392 0.38530 0.40450 Eigenvalues --- 0.43412 0.47595 0.64063 0.72459 0.77845 Eigenvalues --- 0.79298 Eigenvectors required to have negative eigenvalues: R6 A29 D28 R19 D36 1 0.39961 0.34158 0.27980 -0.27809 -0.27776 D37 D30 A28 D1 D11 1 -0.25830 0.23161 0.20939 0.17852 -0.16002 RFO step: Lambda0=1.491338098D-03 Lambda=-3.93814287D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.05853184 RMS(Int)= 0.00224181 Iteration 2 RMS(Cart)= 0.00307974 RMS(Int)= 0.00051349 Iteration 3 RMS(Cart)= 0.00001436 RMS(Int)= 0.00051346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61757 0.00743 0.00000 -0.02540 -0.02561 2.59196 R2 2.67358 0.01261 0.00000 0.02714 0.02708 2.70066 R3 2.04405 0.00089 0.00000 0.00541 0.00541 2.04946 R4 2.82416 0.00319 0.00000 -0.01301 -0.01302 2.81114 R5 2.06531 0.00080 0.00000 -0.00570 -0.00570 2.05962 R6 3.34162 0.02741 0.00000 0.19966 0.19966 3.54128 R7 2.81073 0.00282 0.00000 -0.00159 -0.00155 2.80918 R8 2.53080 -0.00012 0.00000 0.00262 0.00262 2.53342 R9 2.76420 0.00553 0.00000 0.01526 0.01540 2.77960 R10 2.54077 -0.00178 0.00000 -0.00377 -0.00377 2.53700 R11 2.58288 0.00116 0.00000 -0.00800 -0.00789 2.57499 R12 2.05819 0.00067 0.00000 0.00651 0.00651 2.06470 R13 2.06260 -0.00008 0.00000 -0.00096 -0.00096 2.06164 R14 2.04077 -0.00010 0.00000 0.00018 0.00018 2.04094 R15 2.04402 -0.00020 0.00000 -0.00110 -0.00110 2.04291 R16 2.03995 0.00025 0.00000 0.00106 0.00106 2.04100 R17 2.03671 0.00034 0.00000 0.00224 0.00224 2.03894 R18 2.65706 0.00034 0.00000 -0.00334 -0.00334 2.65372 R19 2.64048 0.04006 0.00000 0.15889 0.15889 2.79937 A1 2.05832 0.00067 0.00000 0.01358 0.01278 2.07109 A2 2.11817 -0.00061 0.00000 0.00508 0.00529 2.12346 A3 2.09036 0.00021 0.00000 -0.02373 -0.02352 2.06684 A4 2.08117 -0.00415 0.00000 0.01902 0.01675 2.09792 A5 2.11272 0.00073 0.00000 0.02387 0.02178 2.13449 A6 1.67026 0.00464 0.00000 -0.01822 -0.01779 1.65247 A7 2.01640 0.00250 0.00000 0.00156 -0.00103 2.01536 A8 1.66398 0.00232 0.00000 -0.02634 -0.02608 1.63790 A9 1.73532 -0.00491 0.00000 -0.06578 -0.06558 1.66974 A10 2.01089 0.00181 0.00000 0.01803 0.01762 2.02850 A11 2.09907 0.00071 0.00000 -0.00265 -0.00258 2.09649 A12 2.17279 -0.00254 0.00000 -0.01610 -0.01606 2.15673 A13 2.01047 0.00349 0.00000 0.00046 -0.00007 2.01040 A14 2.13922 -0.00134 0.00000 0.00349 0.00323 2.14245 A15 2.13298 -0.00216 0.00000 -0.00249 -0.00274 2.13024 A16 2.15491 -0.00380 0.00000 -0.00473 -0.00515 2.14976 A17 2.02027 0.00242 0.00000 0.00058 0.00034 2.02061 A18 2.09384 0.00274 0.00000 0.01102 0.01085 2.10469 A19 2.10807 0.00073 0.00000 0.00276 0.00218 2.11025 A20 2.06675 0.00000 0.00000 -0.01439 -0.01444 2.05231 A21 2.10472 -0.00063 0.00000 0.00827 0.00814 2.11287 A22 2.15957 -0.00025 0.00000 -0.00227 -0.00227 2.15729 A23 2.15072 0.00028 0.00000 0.00283 0.00283 2.15355 A24 1.97277 -0.00003 0.00000 -0.00052 -0.00052 1.97225 A25 2.14576 0.00033 0.00000 0.00390 0.00390 2.14966 A26 2.16260 -0.00033 0.00000 -0.00122 -0.00122 2.16138 A27 1.97481 -0.00001 0.00000 -0.00267 -0.00267 1.97214 A28 2.51593 -0.00335 0.00000 -0.01557 -0.01557 2.50036 A29 2.30011 -0.00128 0.00000 -0.11477 -0.11477 2.18534 D1 -0.53059 -0.00089 0.00000 0.10356 0.10386 -0.42672 D2 3.02973 0.00104 0.00000 -0.01828 -0.01923 3.01050 D3 1.20398 0.00371 0.00000 0.06599 0.06592 1.26990 D4 2.80474 -0.00254 0.00000 0.13593 0.13647 2.94122 D5 0.08188 -0.00061 0.00000 0.01408 0.01338 0.09526 D6 -1.74387 0.00207 0.00000 0.09835 0.09852 -1.64535 D7 0.17085 -0.00105 0.00000 -0.05214 -0.05222 0.11863 D8 -2.87966 -0.00219 0.00000 -0.01079 -0.01117 -2.89082 D9 3.12190 0.00047 0.00000 -0.08074 -0.08061 3.04129 D10 0.07139 -0.00067 0.00000 -0.03939 -0.03955 0.03184 D11 0.58198 0.00120 0.00000 -0.08486 -0.08523 0.49676 D12 -2.52914 0.00197 0.00000 -0.05949 -0.05964 -2.58878 D13 -2.95593 -0.00093 0.00000 0.03541 0.03481 -2.92112 D14 0.21613 -0.00017 0.00000 0.06078 0.06040 0.27652 D15 -1.15621 -0.00476 0.00000 -0.05192 -0.05195 -1.20817 D16 2.01585 -0.00400 0.00000 -0.02656 -0.02637 1.98948 D17 -1.22128 0.00166 0.00000 -0.00075 -0.00005 -1.22133 D18 0.87588 -0.00140 0.00000 0.01112 0.01036 0.88624 D19 2.91829 0.00079 0.00000 -0.00591 -0.00584 2.91244 D20 -0.27499 -0.00004 0.00000 0.01905 0.01873 -0.25626 D21 2.90031 0.00012 0.00000 -0.02893 -0.02927 2.87104 D22 2.83468 -0.00077 0.00000 -0.00723 -0.00754 2.82714 D23 -0.27321 -0.00061 0.00000 -0.05521 -0.05553 -0.32875 D24 -0.03046 -0.00043 0.00000 -0.02103 -0.02088 -0.05134 D25 3.09227 -0.00014 0.00000 -0.01795 -0.01781 3.07446 D26 -3.13861 0.00033 0.00000 0.00617 0.00602 -3.13258 D27 -0.01588 0.00061 0.00000 0.00924 0.00910 -0.00677 D28 -0.06127 -0.00383 0.00000 0.03116 0.03104 -0.03023 D29 2.89972 0.00506 0.00000 0.07571 0.07555 2.97527 D30 3.04676 -0.00398 0.00000 0.07907 0.07879 3.12555 D31 -0.27544 0.00492 0.00000 0.12362 0.12330 -0.15214 D32 3.13539 -0.00032 0.00000 -0.00957 -0.00961 3.12578 D33 -0.01204 -0.00070 0.00000 -0.00687 -0.00690 -0.01894 D34 0.02984 -0.00025 0.00000 -0.06095 -0.06091 -0.03107 D35 -3.11759 -0.00063 0.00000 -0.05824 -0.05821 3.10739 D36 0.13081 0.00399 0.00000 -0.01761 -0.01753 0.11328 D37 -3.10385 0.00519 0.00000 -0.06105 -0.06120 3.11813 D38 -2.82293 -0.00519 0.00000 -0.06284 -0.06297 -2.88590 D39 0.22559 -0.00399 0.00000 -0.10628 -0.10664 0.11895 D40 -1.56490 -0.00344 0.00000 -0.02485 -0.02485 -1.58975 Item Value Threshold Converged? Maximum Force 0.040057 0.000450 NO RMS Force 0.005874 0.000300 NO Maximum Displacement 0.197456 0.001800 NO RMS Displacement 0.058867 0.001200 NO Predicted change in Energy=-1.546492D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316360 0.755442 -0.031686 2 6 0 -0.941928 1.207732 -1.165440 3 6 0 -1.674053 2.502605 -1.150233 4 6 0 -1.182942 3.523644 -0.187876 5 6 0 -0.269479 3.018778 0.848581 6 6 0 0.083396 1.707088 0.956732 7 1 0 -3.114470 1.930226 -2.621284 8 1 0 0.064621 -0.257225 0.042890 9 1 0 -1.164124 0.553507 -2.008355 10 6 0 -2.752522 2.674836 -1.927747 11 6 0 -1.529752 4.818440 -0.262668 12 1 0 0.223515 3.779316 1.458741 13 1 0 0.781246 1.373565 1.726138 14 1 0 -1.188318 5.563192 0.441092 15 1 0 -2.172480 5.225039 -1.028003 16 1 0 -3.358664 3.569887 -1.914537 17 16 0 1.310635 3.151211 -1.402584 18 8 0 1.383014 4.548173 -1.526228 19 8 0 0.609422 1.949256 -1.910558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371605 0.000000 3 C 2.479326 1.487593 0.000000 4 C 2.904875 2.525305 1.486554 0.000000 5 C 2.428941 2.790762 2.496903 1.470900 0.000000 6 C 1.429127 2.409203 2.856707 2.492712 1.362625 7 H 3.989430 2.713193 2.136916 3.491598 4.617238 8 H 1.084529 2.149256 3.473210 3.988061 3.390127 9 H 2.160255 1.089902 2.189836 3.483706 3.878148 10 C 3.635107 2.451888 1.340628 2.492229 3.740560 11 C 4.246602 3.767990 2.484289 1.342524 2.462102 12 H 3.414184 3.854559 3.469511 2.180559 1.092592 13 H 2.162582 3.370171 3.946738 3.484870 2.140293 14 H 4.909001 4.648837 3.483597 2.134335 2.735755 15 H 4.941167 4.203796 2.770383 2.140034 3.465627 16 H 4.552125 3.461435 2.135689 2.777996 4.181101 17 S 3.204088 2.984525 3.064757 2.798597 2.753551 18 O 4.416597 4.085837 3.697483 3.070012 3.272537 19 O 2.410896 1.873965 2.469524 2.942600 3.086939 6 7 8 9 10 6 C 0.000000 7 H 4.803991 0.000000 8 H 2.166561 4.689283 0.000000 9 H 3.417424 2.464728 2.524817 0.000000 10 C 4.159228 1.080021 4.518482 2.651328 0.000000 11 C 3.710754 4.051689 5.328956 4.622852 2.977027 12 H 2.136768 5.586402 4.280602 4.934788 4.641656 13 H 1.090971 5.864005 2.450786 4.289918 5.247065 14 H 4.093004 5.127051 5.967050 5.576497 4.049781 15 H 4.626460 3.779112 6.017197 4.878635 2.765777 16 H 4.854068 1.802113 5.495197 3.731401 1.081064 17 S 3.026215 4.749483 3.906326 3.638606 4.124557 18 O 3.990721 5.317909 5.224188 4.762112 4.557769 19 O 2.925183 3.791156 2.996886 2.259014 3.439393 11 12 13 14 15 11 C 0.000000 12 H 2.667766 0.000000 13 H 4.600351 2.483989 0.000000 14 H 1.080051 2.492208 4.804530 0.000000 15 H 1.078962 3.743635 5.580649 1.800322 0.000000 16 H 2.762693 4.924924 5.934408 3.772618 2.220924 17 S 3.485234 3.124664 3.637194 3.932119 4.071015 18 O 3.186508 3.293268 4.584554 3.392987 3.653479 19 O 3.940029 3.853598 3.685987 4.671473 4.387327 16 17 18 19 16 H 0.000000 17 S 4.715902 0.000000 18 O 4.857091 1.404289 0.000000 19 O 4.286277 1.481362 2.738708 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 -0.871782 -1.945501 0.443800 2 6 0 -1.190669 -1.128561 -0.610819 3 6 0 -1.369239 0.332863 -0.398014 4 6 0 -0.596517 0.932967 0.721190 5 6 0 -0.025582 -0.030312 1.674958 6 6 0 -0.211694 -1.376572 1.576498 7 1 0 -2.806350 0.583782 -1.959474 8 1 0 -0.914878 -3.025955 0.360334 9 1 0 -1.583968 -1.516961 -1.550152 10 6 0 -2.238723 1.021115 -1.151399 11 6 0 -0.413759 2.256746 0.849953 12 1 0 0.674941 0.382230 2.404913 13 1 0 0.246138 -2.061831 2.291361 14 1 0 0.134283 2.700759 1.667885 15 1 0 -0.793121 2.986383 0.151475 16 1 0 -2.454487 2.069967 -1.002887 17 16 0 1.645806 -0.206142 -0.506232 18 8 0 2.257251 1.053913 -0.404135 19 8 0 0.576792 -0.953485 -1.208458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2734832 1.0843824 0.9226155 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 348.4683668419 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997489 -0.007454 -0.011570 0.069469 Ang= -8.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.171747068175E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 1.0005 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 0.004046543 -0.005211866 0.002287962 2 6 -0.015605552 -0.004030260 0.003687220 3 6 -0.006301558 0.000125021 0.000631466 4 6 -0.003589478 -0.003324302 0.003248803 5 6 0.016514412 0.005667889 -0.008992034 6 6 -0.001479651 0.003600473 0.003319992 7 1 0.000104486 -0.000017345 -0.000003200 8 1 -0.002387085 -0.001252595 0.000313249 9 1 0.001313224 -0.002356912 -0.000686684 10 6 -0.000219833 0.001030757 0.000511712 11 6 -0.001033196 -0.000177855 0.001749157 12 1 -0.006439326 -0.001525472 0.004881149 13 1 -0.002845659 -0.000127338 0.002486019 14 1 0.000259685 0.000184404 -0.000118850 15 1 -0.000039867 -0.000042187 -0.000230448 16 1 0.000318549 0.000096761 -0.000471048 17 16 -0.012839628 -0.035078970 -0.003599744 18 8 -0.000949676 0.002742061 -0.005161352 19 8 0.031173612 0.039697736 -0.003853369 ------------------------------------------------------------------- Cartesian Forces: Max 0.039697736 RMS 0.009288437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035769222 RMS 0.005195421 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06569 0.00202 0.00420 0.01049 0.01411 Eigenvalues --- 0.01717 0.01827 0.01968 0.02496 0.02614 Eigenvalues --- 0.03111 0.03642 0.04138 0.04477 0.04664 Eigenvalues --- 0.06634 0.07121 0.08505 0.08587 0.08702 Eigenvalues --- 0.09736 0.10001 0.10629 0.10876 0.12088 Eigenvalues --- 0.13972 0.14086 0.15256 0.16053 0.17331 Eigenvalues --- 0.19900 0.24177 0.25203 0.25852 0.26077 Eigenvalues --- 0.26841 0.26976 0.27783 0.27966 0.28260 Eigenvalues --- 0.29317 0.34048 0.35797 0.38831 0.43043 Eigenvalues --- 0.43238 0.47606 0.64369 0.72392 0.77844 Eigenvalues --- 0.79294 Eigenvectors required to have negative eigenvalues: R6 R19 D30 D37 D4 1 0.50867 -0.25169 0.25032 -0.24844 0.24700 A29 D28 D1 D36 D11 1 0.24265 0.24112 0.23558 -0.22511 -0.20354 RFO step: Lambda0=3.095860901D-03 Lambda=-1.54278371D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06208878 RMS(Int)= 0.00931972 Iteration 2 RMS(Cart)= 0.00944917 RMS(Int)= 0.00418685 Iteration 3 RMS(Cart)= 0.00017292 RMS(Int)= 0.00418449 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00418449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59196 0.00709 0.00000 0.04457 0.04272 2.63468 R2 2.70066 0.00574 0.00000 -0.02826 -0.02845 2.67221 R3 2.04946 0.00035 0.00000 0.00195 0.00195 2.05141 R4 2.81114 0.00366 0.00000 -0.00599 -0.00786 2.80329 R5 2.05962 0.00168 0.00000 0.00175 0.00175 2.06137 R6 3.54128 0.02232 0.00000 0.06877 0.06877 3.61005 R7 2.80918 0.00179 0.00000 -0.00195 -0.00175 2.80743 R8 2.53342 -0.00004 0.00000 -0.00107 -0.00107 2.53235 R9 2.77960 0.00054 0.00000 0.01996 0.02200 2.80160 R10 2.53700 0.00010 0.00000 -0.00424 -0.00424 2.53276 R11 2.57499 -0.00029 0.00000 0.04823 0.04987 2.62486 R12 2.06470 -0.00124 0.00000 0.00099 0.00099 2.06569 R13 2.06164 -0.00003 0.00000 -0.00414 -0.00414 2.05750 R14 2.04094 -0.00002 0.00000 0.00102 0.00102 2.04196 R15 2.04291 -0.00010 0.00000 0.00023 0.00023 2.04315 R16 2.04100 0.00013 0.00000 0.00041 0.00041 2.04141 R17 2.03894 0.00017 0.00000 0.00163 0.00163 2.04058 R18 2.65372 0.00313 0.00000 0.03393 0.03393 2.68765 R19 2.79937 -0.03577 0.00000 -0.07120 -0.07120 2.72817 A1 2.07109 -0.00003 0.00000 0.00248 0.00093 2.07202 A2 2.12346 -0.00068 0.00000 -0.01314 -0.01247 2.11099 A3 2.06684 0.00113 0.00000 0.00755 0.00834 2.07518 A4 2.09792 -0.00315 0.00000 0.00197 -0.00049 2.09743 A5 2.13449 -0.00007 0.00000 -0.02589 -0.02498 2.10951 A6 1.65247 0.00200 0.00000 -0.01595 -0.01576 1.63670 A7 2.01536 0.00241 0.00000 0.02772 0.02910 2.04447 A8 1.63790 0.00485 0.00000 0.02457 0.02453 1.66244 A9 1.66974 -0.00395 0.00000 -0.02023 -0.02091 1.64883 A10 2.02850 -0.00016 0.00000 -0.00669 -0.00788 2.02062 A11 2.09649 0.00121 0.00000 0.00851 0.00908 2.10557 A12 2.15673 -0.00107 0.00000 -0.00185 -0.00123 2.15550 A13 2.01040 0.00307 0.00000 0.00154 0.00368 2.01408 A14 2.14245 -0.00088 0.00000 0.00421 0.00194 2.14439 A15 2.13024 -0.00218 0.00000 -0.00669 -0.00899 2.12125 A16 2.14976 -0.00164 0.00000 -0.00370 -0.02100 2.12876 A17 2.02061 0.00131 0.00000 0.03082 0.00642 2.02703 A18 2.10469 0.00121 0.00000 0.01910 -0.00488 2.09982 A19 2.11025 0.00084 0.00000 -0.01832 -0.01640 2.09385 A20 2.05231 0.00044 0.00000 0.02501 0.02377 2.07608 A21 2.11287 -0.00099 0.00000 -0.01024 -0.01135 2.10152 A22 2.15729 -0.00019 0.00000 -0.00166 -0.00168 2.15561 A23 2.15355 0.00020 0.00000 0.00083 0.00081 2.15436 A24 1.97225 -0.00001 0.00000 0.00098 0.00096 1.97321 A25 2.14966 0.00017 0.00000 0.00364 0.00364 2.15330 A26 2.16138 -0.00022 0.00000 -0.00189 -0.00189 2.15949 A27 1.97214 0.00006 0.00000 -0.00176 -0.00176 1.97038 A28 2.50036 -0.01111 0.00000 -0.16683 -0.16683 2.33353 A29 2.18534 0.00576 0.00000 -0.12070 -0.12070 2.06463 D1 -0.42672 -0.00180 0.00000 -0.01581 -0.01543 -0.44215 D2 3.01050 0.00113 0.00000 -0.03599 -0.03525 2.97525 D3 1.26990 0.00456 0.00000 0.00366 0.00372 1.27361 D4 2.94122 -0.00412 0.00000 -0.00096 -0.00081 2.94040 D5 0.09526 -0.00120 0.00000 -0.02115 -0.02064 0.07462 D6 -1.64535 0.00224 0.00000 0.01850 0.01833 -1.62702 D7 0.11863 -0.00015 0.00000 -0.10859 -0.10861 0.01002 D8 -2.89082 -0.00257 0.00000 -0.07773 -0.07744 -2.96826 D9 3.04129 0.00187 0.00000 -0.12565 -0.12563 2.91566 D10 0.03184 -0.00055 0.00000 -0.09478 -0.09446 -0.06262 D11 0.49676 0.00141 0.00000 0.02833 0.02843 0.52519 D12 -2.58878 0.00190 0.00000 0.02894 0.02907 -2.55972 D13 -2.92112 -0.00165 0.00000 0.03874 0.03892 -2.88220 D14 0.27652 -0.00116 0.00000 0.03934 0.03956 0.31608 D15 -1.20817 -0.00336 0.00000 0.03200 0.03226 -1.17591 D16 1.98948 -0.00286 0.00000 0.03260 0.03289 2.02237 D17 -1.22133 0.00118 0.00000 0.04191 0.04335 -1.17798 D18 0.88624 -0.00110 0.00000 0.04520 0.04397 0.93022 D19 2.91244 0.00155 0.00000 0.07430 0.07408 2.98652 D20 -0.25626 0.00009 0.00000 0.06715 0.06775 -0.18850 D21 2.87104 0.00091 0.00000 -0.00630 -0.00616 2.86488 D22 2.82714 -0.00034 0.00000 0.06688 0.06745 2.89459 D23 -0.32875 0.00048 0.00000 -0.00657 -0.00646 -0.33521 D24 -0.05134 -0.00029 0.00000 -0.00782 -0.00787 -0.05921 D25 3.07446 0.00023 0.00000 0.00538 0.00533 3.07979 D26 -3.13258 0.00020 0.00000 -0.00704 -0.00700 -3.13958 D27 -0.00677 0.00072 0.00000 0.00616 0.00620 -0.00057 D28 -0.03023 -0.00311 0.00000 -0.19210 -0.19129 -0.22152 D29 2.97527 0.00434 0.00000 0.19502 0.19447 -3.11345 D30 3.12555 -0.00393 0.00000 -0.11931 -0.11854 3.00701 D31 -0.15214 0.00351 0.00000 0.26781 0.26722 0.11508 D32 3.12578 -0.00020 0.00000 0.00779 0.00774 3.13353 D33 -0.01894 -0.00054 0.00000 0.00404 0.00399 -0.01495 D34 -0.03107 0.00072 0.00000 -0.07056 -0.07050 -0.10158 D35 3.10739 0.00038 0.00000 -0.07430 -0.07425 3.03313 D36 0.11328 0.00306 0.00000 0.21680 0.21507 0.32835 D37 3.11813 0.00569 0.00000 0.18749 0.18609 -2.97897 D38 -2.88590 -0.00472 0.00000 -0.18905 -0.18718 -3.07308 D39 0.11895 -0.00210 0.00000 -0.21835 -0.21617 -0.09722 D40 -1.58975 -0.00441 0.00000 -0.15026 -0.15026 -1.74000 Item Value Threshold Converged? Maximum Force 0.035769 0.000450 NO RMS Force 0.005195 0.000300 NO Maximum Displacement 0.264699 0.001800 NO RMS Displacement 0.060026 0.001200 NO Predicted change in Energy=-9.570150D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302850 0.759855 -0.034834 2 6 0 -0.936923 1.224579 -1.186272 3 6 0 -1.677974 2.509435 -1.162433 4 6 0 -1.168751 3.531295 -0.211862 5 6 0 -0.154672 3.049664 0.756437 6 6 0 0.097198 1.696860 0.945771 7 1 0 -3.145835 1.935662 -2.604056 8 1 0 0.081886 -0.253747 0.020228 9 1 0 -1.121616 0.559234 -2.030730 10 6 0 -2.774346 2.679549 -1.913957 11 6 0 -1.513932 4.824544 -0.280490 12 1 0 0.208288 3.784872 1.479372 13 1 0 0.733334 1.364012 1.764299 14 1 0 -1.154419 5.573053 0.410500 15 1 0 -2.173767 5.229899 -1.033040 16 1 0 -3.379775 3.575017 -1.890292 17 16 0 1.264142 3.094813 -1.262512 18 8 0 1.246207 4.496031 -1.505488 19 8 0 0.664561 1.960084 -1.923665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394211 0.000000 3 C 2.494689 1.483435 0.000000 4 C 2.908952 2.514788 1.485628 0.000000 5 C 2.427198 2.777943 2.508855 1.482541 0.000000 6 C 1.414073 2.416208 2.873332 2.511552 1.389016 7 H 4.008240 2.719383 2.135910 3.489628 4.634756 8 H 1.085561 2.163114 3.482953 3.993056 3.392710 9 H 2.166616 1.090828 2.206073 3.484774 3.860767 10 C 3.650291 2.454096 1.340060 2.490087 3.759079 11 C 4.248384 3.756745 2.482834 1.340281 2.464347 12 H 3.421229 3.869402 3.487672 2.195634 1.093118 13 H 2.162304 3.393385 3.961332 3.495748 2.155403 14 H 4.908193 4.637479 3.483386 2.134552 2.736176 15 H 4.947528 4.194741 2.768299 2.137673 3.468775 16 H 4.564573 3.462330 2.135737 2.776268 4.205051 17 S 3.068336 2.889339 3.001455 2.685768 2.468041 18 O 4.303651 3.945929 3.551772 2.904515 3.028324 19 O 2.438055 1.910358 2.523633 2.959730 3.006871 6 7 8 9 10 6 C 0.000000 7 H 4.814101 0.000000 8 H 2.159103 4.700911 0.000000 9 H 3.411636 2.514104 2.513122 0.000000 10 C 4.170071 1.080560 4.528064 2.690890 0.000000 11 C 3.725838 4.050643 5.331614 4.627108 2.976216 12 H 2.157978 5.598581 4.295989 4.949162 4.651078 13 H 1.088781 5.870031 2.466436 4.300087 5.250145 14 H 4.108276 5.126782 5.969284 5.576653 4.049645 15 H 4.642773 3.776904 6.022268 4.890554 2.764234 16 H 4.864162 1.803239 5.503873 3.770139 1.081188 17 S 2.862263 4.753028 3.775712 3.565272 4.111717 18 O 3.894131 5.201190 5.122875 4.623942 4.430722 19 O 2.936810 3.870742 3.003211 2.272504 3.513375 11 12 13 14 15 11 C 0.000000 12 H 2.672840 0.000000 13 H 4.605068 2.493475 0.000000 14 H 1.080269 2.489387 4.807536 0.000000 15 H 1.079827 3.751600 5.587613 1.800176 0.000000 16 H 2.762997 4.926751 5.929776 3.773327 2.219903 17 S 3.416729 3.018101 3.526898 3.845787 4.053451 18 O 3.037583 3.239200 4.556763 3.254841 3.529588 19 O 3.956132 3.888277 3.736456 4.670177 4.420520 16 17 18 19 16 H 0.000000 17 S 4.710697 0.000000 18 O 4.732446 1.422242 0.000000 19 O 4.354971 1.443687 2.635187 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 -0.424581 -2.056341 0.499442 2 6 0 -0.981790 -1.317678 -0.543496 3 6 0 -1.430157 0.077400 -0.312618 4 6 0 -0.683871 0.832090 0.726897 5 6 0 0.234817 0.023218 1.563357 6 6 0 0.197959 -1.365308 1.564580 7 1 0 -3.032679 0.022520 -1.723653 8 1 0 -0.263623 -3.125521 0.402548 9 1 0 -1.331624 -1.808771 -1.452534 10 6 0 -2.488694 0.572009 -0.968835 11 6 0 -0.746923 2.165816 0.843311 12 1 0 0.769687 0.561592 2.350107 13 1 0 0.774545 -1.931257 2.294438 14 1 0 -0.213616 2.722144 1.600321 15 1 0 -1.329022 2.797923 0.189379 16 1 0 -2.887810 1.561781 -0.795558 17 16 0 1.564264 0.048016 -0.515870 18 8 0 1.838133 1.442246 -0.578252 19 8 0 0.715037 -0.836735 -1.277618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2892675 1.1445747 0.9500953 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 350.5739142587 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994725 0.005815 -0.036582 -0.095660 Ang= 11.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.129104336200E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0004 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 -0.002837566 -0.000120420 -0.010565357 2 6 -0.000466650 -0.010017017 0.011126000 3 6 -0.004619783 -0.000845348 0.002945060 4 6 0.008325602 -0.004327378 0.002051756 5 6 -0.003800178 -0.012514189 0.002179332 6 6 -0.001474032 0.019332575 -0.002160734 7 1 -0.000025354 -0.000019132 0.000028691 8 1 -0.003868772 -0.001221463 0.000482390 9 1 -0.000461797 -0.000608694 -0.000114469 10 6 -0.000167754 0.000108692 -0.000862236 11 6 -0.003658144 0.002164165 0.002503317 12 1 0.000613899 -0.001411417 -0.003118954 13 1 -0.001726678 -0.000075184 0.001910890 14 1 0.000947163 0.000232230 -0.000515636 15 1 -0.000925857 -0.000173886 0.000571211 16 1 0.000127450 0.000124268 -0.000199386 17 16 0.010288890 0.012763444 0.005369035 18 8 0.002420933 -0.000484913 -0.002284091 19 8 0.001308626 -0.002906335 -0.009346820 ------------------------------------------------------------------- Cartesian Forces: Max 0.019332575 RMS 0.005118730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026274338 RMS 0.004705524 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06082 0.00254 0.01021 0.01358 0.01610 Eigenvalues --- 0.01760 0.01825 0.01967 0.02502 0.02626 Eigenvalues --- 0.03119 0.03709 0.04161 0.04480 0.04672 Eigenvalues --- 0.06671 0.08485 0.08601 0.08640 0.08984 Eigenvalues --- 0.09717 0.09899 0.10629 0.10884 0.12084 Eigenvalues --- 0.14040 0.14117 0.15326 0.16032 0.17296 Eigenvalues --- 0.19651 0.24195 0.25200 0.25878 0.26038 Eigenvalues --- 0.26841 0.26976 0.27782 0.27968 0.28254 Eigenvalues --- 0.29287 0.34321 0.35927 0.38899 0.43355 Eigenvalues --- 0.44874 0.47856 0.64916 0.72519 0.77842 Eigenvalues --- 0.79303 Eigenvectors required to have negative eigenvalues: R6 D4 R19 D1 D30 1 -0.52321 -0.26993 0.26277 -0.24754 -0.24563 D37 D28 D11 A29 D36 1 0.22445 -0.21259 0.21039 -0.20317 0.19008 RFO step: Lambda0=1.544185738D-03 Lambda=-5.84522958D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05957751 RMS(Int)= 0.00144129 Iteration 2 RMS(Cart)= 0.00190550 RMS(Int)= 0.00019006 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00019006 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63468 -0.01058 0.00000 -0.03136 -0.03124 2.60344 R2 2.67221 0.00434 0.00000 0.00045 0.00046 2.67267 R3 2.05141 -0.00021 0.00000 -0.00096 -0.00096 2.05045 R4 2.80329 0.00128 0.00000 0.01129 0.01128 2.81457 R5 2.06137 0.00054 0.00000 0.00342 0.00342 2.06479 R6 3.61005 0.01778 0.00000 -0.02695 -0.02695 3.58310 R7 2.80743 -0.00041 0.00000 0.00188 0.00190 2.80933 R8 2.53235 0.00066 0.00000 -0.00050 -0.00050 2.53185 R9 2.80160 -0.00652 0.00000 -0.01785 -0.01788 2.78372 R10 2.53276 0.00295 0.00000 0.00504 0.00504 2.53781 R11 2.62486 -0.01546 0.00000 -0.02653 -0.02664 2.59822 R12 2.06569 -0.00281 0.00000 -0.00875 -0.00875 2.05695 R13 2.05750 0.00045 0.00000 0.00491 0.00491 2.06241 R14 2.04196 0.00000 0.00000 -0.00012 -0.00012 2.04184 R15 2.04315 0.00003 0.00000 0.00043 0.00043 2.04358 R16 2.04141 0.00015 0.00000 -0.00038 -0.00038 2.04104 R17 2.04058 0.00010 0.00000 -0.00102 -0.00102 2.03955 R18 2.68765 -0.00012 0.00000 -0.00172 -0.00172 2.68592 R19 2.72817 0.01634 0.00000 0.04825 0.04825 2.77642 A1 2.07202 -0.00077 0.00000 -0.01038 -0.01071 2.06131 A2 2.11099 -0.00104 0.00000 -0.00188 -0.00185 2.10914 A3 2.07518 0.00217 0.00000 0.01652 0.01665 2.09183 A4 2.09743 -0.00223 0.00000 -0.00861 -0.00890 2.08852 A5 2.10951 0.00067 0.00000 0.02410 0.02407 2.13358 A6 1.63670 0.00192 0.00000 0.01581 0.01584 1.65254 A7 2.04447 0.00063 0.00000 -0.02065 -0.02054 2.02393 A8 1.66244 0.00517 0.00000 0.01008 0.01016 1.67259 A9 1.64883 -0.00362 0.00000 -0.00672 -0.00685 1.64199 A10 2.02062 -0.00077 0.00000 -0.00403 -0.00436 2.01626 A11 2.10557 0.00019 0.00000 -0.00292 -0.00276 2.10281 A12 2.15550 0.00056 0.00000 0.00709 0.00726 2.16276 A13 2.01408 -0.00024 0.00000 -0.00579 -0.00633 2.00775 A14 2.14439 0.00039 0.00000 0.00098 0.00105 2.14544 A15 2.12125 -0.00001 0.00000 0.00724 0.00728 2.12853 A16 2.12876 0.00057 0.00000 -0.01115 -0.01214 2.11662 A17 2.02703 -0.00057 0.00000 -0.00114 -0.00145 2.02558 A18 2.09982 -0.00017 0.00000 -0.00028 -0.00048 2.09934 A19 2.09385 0.00224 0.00000 0.00905 0.00852 2.10238 A20 2.07608 -0.00077 0.00000 -0.01152 -0.01131 2.06476 A21 2.10152 -0.00116 0.00000 0.00402 0.00428 2.10580 A22 2.15561 -0.00001 0.00000 0.00098 0.00098 2.15659 A23 2.15436 0.00001 0.00000 -0.00131 -0.00131 2.15305 A24 1.97321 -0.00001 0.00000 0.00034 0.00034 1.97355 A25 2.15330 -0.00011 0.00000 -0.00275 -0.00275 2.15055 A26 2.15949 0.00003 0.00000 -0.00009 -0.00009 2.15940 A27 1.97038 0.00007 0.00000 0.00285 0.00285 1.97323 A28 2.33353 -0.00126 0.00000 -0.03050 -0.03050 2.30303 A29 2.06463 0.02627 0.00000 0.03794 0.03794 2.10257 D1 -0.44215 -0.00239 0.00000 -0.03411 -0.03410 -0.47625 D2 2.97525 0.00147 0.00000 -0.00893 -0.00868 2.96657 D3 1.27361 0.00445 0.00000 -0.01421 -0.01432 1.25929 D4 2.94040 -0.00443 0.00000 -0.05655 -0.05645 2.88395 D5 0.07462 -0.00058 0.00000 -0.03137 -0.03103 0.04359 D6 -1.62702 0.00240 0.00000 -0.03665 -0.03668 -1.66370 D7 0.01002 0.00150 0.00000 -0.01549 -0.01542 -0.00541 D8 -2.96826 -0.00053 0.00000 -0.02656 -0.02642 -2.99468 D9 2.91566 0.00307 0.00000 0.00400 0.00416 2.91981 D10 -0.06262 0.00104 0.00000 -0.00707 -0.00684 -0.06946 D11 0.52519 0.00179 0.00000 0.02875 0.02863 0.55381 D12 -2.55972 0.00210 0.00000 0.02578 0.02572 -2.53400 D13 -2.88220 -0.00190 0.00000 0.01134 0.01156 -2.87064 D14 0.31608 -0.00159 0.00000 0.00837 0.00865 0.32473 D15 -1.17591 -0.00317 0.00000 0.00569 0.00569 -1.17022 D16 2.02237 -0.00286 0.00000 0.00272 0.00279 2.02516 D17 -1.17798 0.00038 0.00000 0.03794 0.03793 -1.14005 D18 0.93022 -0.00092 0.00000 0.03286 0.03283 0.96305 D19 2.98652 -0.00010 0.00000 0.01233 0.01236 2.99889 D20 -0.18850 -0.00056 0.00000 0.02506 0.02532 -0.16319 D21 2.86488 0.00127 0.00000 0.05625 0.05641 2.92129 D22 2.89459 -0.00090 0.00000 0.02775 0.02796 2.92255 D23 -0.33521 0.00093 0.00000 0.05893 0.05905 -0.27616 D24 -0.05921 -0.00015 0.00000 0.00179 0.00176 -0.05745 D25 3.07979 0.00004 0.00000 0.00525 0.00522 3.08501 D26 -3.13958 0.00023 0.00000 -0.00101 -0.00098 -3.14055 D27 -0.00057 0.00042 0.00000 0.00245 0.00248 0.00191 D28 -0.22152 -0.00079 0.00000 -0.07370 -0.07340 -0.29491 D29 -3.11345 0.00004 0.00000 -0.01790 -0.01772 -3.13117 D30 3.00701 -0.00261 0.00000 -0.10410 -0.10382 2.90319 D31 0.11508 -0.00178 0.00000 -0.04829 -0.04815 0.06693 D32 3.13353 -0.00004 0.00000 0.00509 0.00503 3.13856 D33 -0.01495 -0.00003 0.00000 0.00748 0.00742 -0.00753 D34 -0.10158 0.00189 0.00000 0.03749 0.03755 -0.06403 D35 3.03313 0.00189 0.00000 0.03987 0.03993 3.07306 D36 0.32835 0.00090 0.00000 0.07431 0.07442 0.40277 D37 -2.97897 0.00300 0.00000 0.08409 0.08422 -2.89475 D38 -3.07308 -0.00001 0.00000 0.01602 0.01619 -3.05689 D39 -0.09722 0.00209 0.00000 0.02580 0.02600 -0.07122 D40 -1.74000 -0.00647 0.00000 -0.09354 -0.09354 -1.83355 Item Value Threshold Converged? Maximum Force 0.026274 0.000450 NO RMS Force 0.004706 0.000300 NO Maximum Displacement 0.325671 0.001800 NO RMS Displacement 0.059887 0.001200 NO Predicted change in Energy=-2.275181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319226 0.770331 -0.036939 2 6 0 -0.921327 1.229530 -1.187857 3 6 0 -1.676280 2.513181 -1.163093 4 6 0 -1.167364 3.537391 -0.213319 5 6 0 -0.128535 3.063142 0.717213 6 6 0 0.078732 1.720960 0.931681 7 1 0 -3.139617 1.921696 -2.602544 8 1 0 0.026964 -0.255226 0.038698 9 1 0 -1.109917 0.580160 -2.046119 10 6 0 -2.774269 2.670493 -1.914578 11 6 0 -1.567981 4.818954 -0.238126 12 1 0 0.248816 3.797112 1.426934 13 1 0 0.678399 1.378607 1.776844 14 1 0 -1.203468 5.566266 0.451226 15 1 0 -2.281198 5.210192 -0.947430 16 1 0 -3.385782 3.562186 -1.894668 17 16 0 1.343093 3.085934 -1.259123 18 8 0 1.418545 4.467196 -1.585624 19 8 0 0.671173 1.956608 -1.916201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377679 0.000000 3 C 2.479383 1.489405 0.000000 4 C 2.899494 2.517236 1.486631 0.000000 5 C 2.421175 2.760424 2.496702 1.473081 0.000000 6 C 1.414316 2.394590 2.845305 2.482580 1.374921 7 H 3.982784 2.720522 2.136171 3.494088 4.624964 8 H 1.085052 2.146671 3.465461 3.984203 3.390594 9 H 2.167523 1.092639 2.199334 3.479608 3.842435 10 C 3.628137 2.457212 1.339797 2.495584 3.752386 11 C 4.241604 3.768834 2.486741 1.342949 2.463240 12 H 3.409838 3.846926 3.473141 2.182533 1.088490 13 H 2.157560 3.372062 3.933828 3.468132 2.147468 14 H 4.901141 4.644726 3.485816 2.135242 2.737127 15 H 4.938693 4.213398 2.772418 2.139581 3.466240 16 H 4.544158 3.466180 2.134950 2.783690 4.204833 17 S 3.101460 2.928978 3.074716 2.756795 2.464166 18 O 4.368647 4.014436 3.684379 3.071593 3.109321 19 O 2.433057 1.896097 2.527347 2.962921 2.966280 6 7 8 9 10 6 C 0.000000 7 H 4.784225 0.000000 8 H 2.169196 4.662873 0.000000 9 H 3.403175 2.495798 2.517306 0.000000 10 C 4.140340 1.080497 4.496891 2.675231 0.000000 11 C 3.698334 4.056429 5.326141 4.630986 2.980186 12 H 2.141170 5.588859 4.289272 4.925142 4.644783 13 H 1.091379 5.835343 2.472839 4.295420 5.216942 14 H 4.081820 5.133915 5.964387 5.577342 4.055854 15 H 4.612490 3.780277 6.014221 4.900634 2.761986 16 H 4.835413 1.803578 5.473333 3.754328 1.081416 17 S 2.874262 4.822335 3.818361 3.593817 4.189855 18 O 3.959006 5.318885 5.184224 4.659852 4.573406 19 O 2.918381 3.872261 3.021398 2.254722 3.518623 11 12 13 14 15 11 C 0.000000 12 H 2.667833 0.000000 13 H 4.576277 2.481158 0.000000 14 H 1.080070 2.488180 4.778617 0.000000 15 H 1.079286 3.746380 5.555351 1.801258 0.000000 16 H 2.761883 4.929354 5.896235 3.779161 2.198474 17 S 3.538382 2.986322 3.545967 3.944911 4.212495 18 O 3.295273 3.300421 4.625299 3.497380 3.827197 19 O 4.002846 3.839582 3.738011 4.706233 4.498980 16 17 18 19 16 H 0.000000 17 S 4.795101 0.000000 18 O 4.898582 1.421330 0.000000 19 O 4.363168 1.469219 2.640246 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 -0.468249 -2.031888 0.521833 2 6 0 -0.952447 -1.328564 -0.559319 3 6 0 -1.436777 0.067576 -0.373459 4 6 0 -0.745854 0.849651 0.685341 5 6 0 0.166023 0.070827 1.540841 6 6 0 0.099056 -1.301513 1.591884 7 1 0 -2.970618 -0.045236 -1.855968 8 1 0 -0.334284 -3.107440 0.471055 9 1 0 -1.255950 -1.820725 -1.486424 10 6 0 -2.471991 0.528637 -1.088170 11 6 0 -0.882779 2.179035 0.817637 12 1 0 0.673188 0.625302 2.328337 13 1 0 0.607946 -1.854387 2.383381 14 1 0 -0.385282 2.751466 1.586644 15 1 0 -1.494884 2.785956 0.168150 16 1 0 -2.893795 1.515504 -0.955366 17 16 0 1.637131 0.034413 -0.435678 18 8 0 1.990306 1.401731 -0.596580 19 8 0 0.761906 -0.852183 -1.214480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3033798 1.0978199 0.9236140 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 349.2906096495 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999660 0.011652 0.023343 -0.000326 Ang= 2.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.109416879769E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-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 0.002853456 -0.006562364 0.002435792 2 6 -0.010524623 -0.000194730 -0.005915681 3 6 -0.002756325 -0.000608194 0.001466094 4 6 0.003018047 0.001444981 -0.005181061 5 6 -0.003378828 0.000514827 0.003807088 6 6 0.004519218 0.000979731 0.003455054 7 1 -0.000020546 -0.000009076 0.000080884 8 1 -0.002094892 -0.001039637 0.001607322 9 1 0.000374014 -0.001527074 0.000641920 10 6 0.000347027 0.000624435 -0.000462280 11 6 -0.000979211 -0.001326922 0.001923079 12 1 0.001947453 0.001081761 -0.000859492 13 1 -0.000751679 0.000391796 0.001041462 14 1 0.000469096 0.000203060 -0.000457979 15 1 -0.000620724 -0.000193084 0.000426417 16 1 0.000043408 -0.000028835 -0.000147222 17 16 -0.002422705 -0.004274943 -0.002083055 18 8 0.000302837 0.000319621 -0.000341164 19 8 0.009674975 0.010204648 -0.001437178 ------------------------------------------------------------------- Cartesian Forces: Max 0.010524623 RMS 0.003150837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010225048 RMS 0.001917134 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05177 0.00108 0.00966 0.01357 0.01547 Eigenvalues --- 0.01714 0.01796 0.01961 0.02306 0.02518 Eigenvalues --- 0.02782 0.03800 0.04197 0.04478 0.04666 Eigenvalues --- 0.06546 0.08492 0.08610 0.08664 0.09137 Eigenvalues --- 0.09747 0.10010 0.10629 0.10888 0.12039 Eigenvalues --- 0.14100 0.14175 0.15349 0.16111 0.17280 Eigenvalues --- 0.19048 0.24427 0.25243 0.25970 0.26057 Eigenvalues --- 0.26840 0.26976 0.27779 0.27968 0.28261 Eigenvalues --- 0.29315 0.34645 0.36300 0.39076 0.43553 Eigenvalues --- 0.45928 0.47966 0.64798 0.72821 0.77848 Eigenvalues --- 0.79304 Eigenvectors required to have negative eigenvalues: R6 D4 D1 D30 R19 1 0.46557 0.28930 0.25932 0.24213 -0.23212 D11 D37 D6 D28 A29 1 -0.22282 -0.21683 0.20318 0.19441 0.19240 RFO step: Lambda0=8.249207700D-05 Lambda=-2.94224026D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09595568 RMS(Int)= 0.00322949 Iteration 2 RMS(Cart)= 0.00497414 RMS(Int)= 0.00041543 Iteration 3 RMS(Cart)= 0.00001453 RMS(Int)= 0.00041531 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60344 0.00952 0.00000 0.02587 0.02615 2.62959 R2 2.67267 0.00552 0.00000 0.01300 0.01305 2.68572 R3 2.05045 0.00043 0.00000 0.00047 0.00047 2.05092 R4 2.81457 0.00033 0.00000 -0.01740 -0.01726 2.79730 R5 2.06479 0.00034 0.00000 -0.01025 -0.01025 2.05453 R6 3.58310 0.01023 0.00000 0.10684 0.10684 3.68994 R7 2.80933 0.00067 0.00000 0.00006 0.00002 2.80934 R8 2.53185 0.00006 0.00000 0.00290 0.00290 2.53475 R9 2.78372 0.00213 0.00000 0.01283 0.01264 2.79636 R10 2.53781 -0.00095 0.00000 -0.00272 -0.00272 2.53509 R11 2.59822 0.00207 0.00000 0.00888 0.00865 2.60687 R12 2.05695 0.00084 0.00000 0.00435 0.00435 2.06130 R13 2.06241 0.00027 0.00000 -0.00070 -0.00070 2.06170 R14 2.04184 -0.00004 0.00000 0.00015 0.00015 2.04199 R15 2.04358 -0.00005 0.00000 -0.00021 -0.00021 2.04337 R16 2.04104 0.00001 0.00000 0.00011 0.00011 2.04114 R17 2.03955 0.00006 0.00000 0.00042 0.00042 2.03998 R18 2.68592 0.00041 0.00000 -0.00104 -0.00104 2.68488 R19 2.77642 -0.00509 0.00000 -0.04092 -0.04092 2.73550 A1 2.06131 -0.00071 0.00000 0.00787 0.00773 2.06904 A2 2.10914 0.00098 0.00000 0.00731 0.00739 2.11652 A3 2.09183 -0.00015 0.00000 -0.01462 -0.01452 2.07731 A4 2.08852 -0.00048 0.00000 0.00332 0.00190 2.09042 A5 2.13358 -0.00113 0.00000 -0.00516 -0.00605 2.12754 A6 1.65254 0.00229 0.00000 -0.00276 -0.00267 1.64987 A7 2.02393 0.00141 0.00000 0.02415 0.02308 2.04700 A8 1.67259 -0.00240 0.00000 -0.05864 -0.05847 1.61413 A9 1.64199 0.00066 0.00000 -0.01704 -0.01662 1.62537 A10 2.01626 -0.00048 0.00000 0.01450 0.01370 2.02996 A11 2.10281 0.00056 0.00000 -0.00142 -0.00133 2.10148 A12 2.16276 -0.00005 0.00000 -0.01125 -0.01116 2.15161 A13 2.00775 0.00234 0.00000 0.00631 0.00437 2.01212 A14 2.14544 -0.00076 0.00000 0.00102 0.00043 2.14587 A15 2.12853 -0.00151 0.00000 -0.00307 -0.00363 2.12490 A16 2.11662 0.00027 0.00000 -0.01625 -0.01702 2.09960 A17 2.02558 -0.00017 0.00000 -0.00303 -0.00261 2.02297 A18 2.09934 0.00010 0.00000 0.01699 0.01737 2.11671 A19 2.10238 -0.00128 0.00000 -0.00771 -0.00836 2.09401 A20 2.06476 0.00130 0.00000 0.00942 0.00977 2.07453 A21 2.10580 0.00006 0.00000 -0.00165 -0.00133 2.10447 A22 2.15659 -0.00007 0.00000 -0.00110 -0.00110 2.15549 A23 2.15305 0.00012 0.00000 0.00221 0.00221 2.15525 A24 1.97355 -0.00005 0.00000 -0.00111 -0.00111 1.97244 A25 2.15055 0.00013 0.00000 0.00036 0.00036 2.15091 A26 2.15940 -0.00011 0.00000 0.00082 0.00082 2.16022 A27 1.97323 -0.00001 0.00000 -0.00119 -0.00119 1.97204 A28 2.30303 -0.00014 0.00000 0.02072 0.02072 2.32375 A29 2.10257 0.00139 0.00000 0.01293 0.01293 2.11550 D1 -0.47625 -0.00043 0.00000 0.04472 0.04475 -0.43150 D2 2.96657 0.00012 0.00000 -0.04763 -0.04693 2.91964 D3 1.25929 -0.00195 0.00000 -0.02461 -0.02446 1.23483 D4 2.88395 -0.00102 0.00000 0.04366 0.04344 2.92738 D5 0.04359 -0.00047 0.00000 -0.04869 -0.04825 -0.00466 D6 -1.66370 -0.00255 0.00000 -0.02567 -0.02577 -1.68947 D7 -0.00541 -0.00003 0.00000 -0.03642 -0.03652 -0.04193 D8 -2.99468 -0.00062 0.00000 -0.03676 -0.03695 -3.03163 D9 2.91981 0.00070 0.00000 -0.03257 -0.03248 2.88734 D10 -0.06946 0.00011 0.00000 -0.03290 -0.03290 -0.10236 D11 0.55381 0.00082 0.00000 -0.08040 -0.08021 0.47360 D12 -2.53400 0.00027 0.00000 -0.11625 -0.11629 -2.65029 D13 -2.87064 -0.00010 0.00000 0.00163 0.00261 -2.86803 D14 0.32473 -0.00065 0.00000 -0.03422 -0.03347 0.29126 D15 -1.17022 -0.00033 0.00000 -0.04310 -0.04313 -1.21335 D16 2.02516 -0.00088 0.00000 -0.07895 -0.07921 1.94595 D17 -1.14005 -0.00015 0.00000 0.04906 0.04890 -1.09115 D18 0.96305 -0.00064 0.00000 0.04287 0.04253 1.00557 D19 2.99889 0.00058 0.00000 0.05711 0.05761 3.05650 D20 -0.16319 -0.00125 0.00000 0.09839 0.09877 -0.06442 D21 2.92129 -0.00001 0.00000 0.18141 0.18183 3.10312 D22 2.92255 -0.00065 0.00000 0.13600 0.13636 3.05891 D23 -0.27616 0.00058 0.00000 0.21902 0.21943 -0.05673 D24 -0.05745 0.00036 0.00000 0.02908 0.02891 -0.02854 D25 3.08501 0.00040 0.00000 0.02954 0.02938 3.11439 D26 -3.14055 -0.00023 0.00000 -0.01077 -0.01060 3.13203 D27 0.00191 -0.00019 0.00000 -0.01030 -0.01014 -0.00822 D28 -0.29491 0.00008 0.00000 -0.09817 -0.09795 -0.39286 D29 -3.13117 -0.00068 0.00000 -0.09319 -0.09329 3.05872 D30 2.90319 -0.00116 0.00000 -0.18045 -0.18006 2.72312 D31 0.06693 -0.00192 0.00000 -0.17546 -0.17540 -0.10848 D32 3.13856 -0.00014 0.00000 -0.00335 -0.00315 3.13541 D33 -0.00753 -0.00006 0.00000 -0.00331 -0.00312 -0.01065 D34 -0.06403 0.00130 0.00000 0.08563 0.08543 0.02140 D35 3.07306 0.00138 0.00000 0.08566 0.08547 -3.12466 D36 0.40277 -0.00035 0.00000 0.06207 0.06176 0.46453 D37 -2.89475 0.00036 0.00000 0.06336 0.06315 -2.83160 D38 -3.05689 0.00040 0.00000 0.05310 0.05298 -3.00391 D39 -0.07122 0.00110 0.00000 0.05439 0.05437 -0.01685 D40 -1.83355 -0.00076 0.00000 -0.07848 -0.07848 -1.91203 Item Value Threshold Converged? Maximum Force 0.010225 0.000450 NO RMS Force 0.001917 0.000300 NO Maximum Displacement 0.344650 0.001800 NO RMS Displacement 0.097735 0.001200 NO Predicted change in Energy=-1.873914D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340094 0.768410 0.004061 2 6 0 -0.976680 1.201875 -1.154898 3 6 0 -1.670696 2.509310 -1.167221 4 6 0 -1.159323 3.535647 -0.221054 5 6 0 -0.071062 3.083769 0.674052 6 6 0 0.095819 1.741267 0.943957 7 1 0 -3.083211 1.976128 -2.679613 8 1 0 0.003464 -0.255749 0.108653 9 1 0 -1.150271 0.537507 -1.997817 10 6 0 -2.713906 2.716465 -1.984517 11 6 0 -1.660559 4.778050 -0.151396 12 1 0 0.366685 3.849219 1.316151 13 1 0 0.686124 1.416913 1.802229 14 1 0 -1.296363 5.525600 0.537954 15 1 0 -2.463579 5.137113 -0.777155 16 1 0 -3.271798 3.642170 -2.016925 17 16 0 1.345900 3.050805 -1.311613 18 8 0 1.509490 4.422954 -1.641855 19 8 0 0.640819 1.957262 -1.946016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391517 0.000000 3 C 2.484580 1.480269 0.000000 4 C 2.894722 2.520300 1.486641 0.000000 5 C 2.425315 2.776099 2.505817 1.479771 0.000000 6 C 1.421223 2.417930 2.857891 2.480410 1.379496 7 H 4.023106 2.713245 2.137009 3.489692 4.641872 8 H 1.085298 2.163772 3.475085 3.979380 3.387862 9 H 2.171916 1.087213 2.201985 3.485084 3.845390 10 C 3.658463 2.449532 1.341333 2.489496 3.766633 11 C 4.224335 3.776735 2.485797 1.341512 2.465451 12 H 3.422353 3.862530 3.480433 2.188613 1.090792 13 H 2.169582 3.399376 3.945322 3.462425 2.150471 14 H 4.881634 4.654303 3.485076 2.134194 2.735402 15 H 4.919864 4.223702 2.772394 2.138931 3.470787 16 H 4.575781 3.459147 2.137497 2.774715 4.218753 17 S 3.127763 2.972790 3.068211 2.774983 2.439617 18 O 4.414260 4.097989 3.741777 3.150960 3.107247 19 O 2.485631 1.952635 2.500876 2.950814 2.939481 6 7 8 9 10 6 C 0.000000 7 H 4.826142 0.000000 8 H 2.166641 4.720515 0.000000 9 H 3.414061 2.504143 2.529343 0.000000 10 C 4.173910 1.080575 4.538669 2.681975 0.000000 11 C 3.675148 4.033185 5.308081 4.653157 2.952966 12 H 2.157628 5.601462 4.294268 4.924528 4.654845 13 H 1.091007 5.882815 2.476292 4.311154 5.252475 14 H 4.052676 5.113150 5.941199 5.597548 4.032807 15 H 4.587430 3.741005 5.996159 4.936717 2.716602 16 H 4.870430 1.802891 5.517172 3.760342 1.081306 17 S 2.892263 4.758506 3.840909 3.608104 4.128754 18 O 3.984512 5.306298 5.217533 4.722048 4.567997 19 O 2.948834 3.795644 3.086309 2.286130 3.439775 11 12 13 14 15 11 C 0.000000 12 H 2.669483 0.000000 13 H 4.541014 2.500885 0.000000 14 H 1.080126 2.486277 4.733915 0.000000 15 H 1.079510 3.748466 5.514866 1.800785 0.000000 16 H 2.714132 4.938706 5.933199 3.738590 2.103593 17 S 3.656265 2.915728 3.577837 4.065348 4.376124 18 O 3.520904 3.222572 4.644989 3.720242 4.128317 19 O 4.058798 3.781056 3.787264 4.759812 4.595104 16 17 18 19 16 H 0.000000 17 S 4.708536 0.000000 18 O 4.859116 1.420780 0.000000 19 O 4.260576 1.447565 2.631870 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 -0.410050 -2.052844 0.547153 2 6 0 -0.929998 -1.384670 -0.557164 3 6 0 -1.423444 0.003283 -0.411238 4 6 0 -0.804490 0.812174 0.671673 5 6 0 0.169554 0.091392 1.521045 6 6 0 0.126713 -1.284213 1.615313 7 1 0 -2.838368 -0.114352 -2.008409 8 1 0 -0.225013 -3.121979 0.522958 9 1 0 -1.165996 -1.902729 -1.483420 10 6 0 -2.391961 0.467467 -1.214779 11 6 0 -1.120170 2.096896 0.894135 12 1 0 0.689380 0.694249 2.266813 13 1 0 0.628768 -1.800235 2.435044 14 1 0 -0.677528 2.687287 1.682917 15 1 0 -1.836513 2.649465 0.305184 16 1 0 -2.806138 1.463215 -1.136253 17 16 0 1.643288 0.097798 -0.423126 18 8 0 2.019485 1.460321 -0.566722 19 8 0 0.810748 -0.787395 -1.209734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2943708 1.0734529 0.9215693 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 348.4418815546 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999699 -0.001841 0.012534 -0.020989 Ang= -2.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.964780140669E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004334920 0.001881130 -0.009998430 2 6 0.002781246 -0.006562138 0.014611333 3 6 -0.004697286 0.002289922 -0.001163859 4 6 0.002864041 -0.002428337 0.000626605 5 6 -0.005385246 -0.002991051 0.003333439 6 6 0.002663999 0.006806442 -0.002116380 7 1 -0.000044938 -0.000050777 0.000168638 8 1 -0.003146478 -0.000505467 0.000531149 9 1 -0.001250787 -0.002286195 -0.000013198 10 6 -0.000242083 -0.000230155 -0.000511030 11 6 0.000908899 0.000467275 0.001113920 12 1 0.000432907 -0.001174079 -0.000478004 13 1 -0.000191730 0.000008105 -0.000360971 14 1 0.000079618 0.000097059 -0.000099601 15 1 -0.000020340 0.000011272 -0.000102477 16 1 0.000049403 0.000001635 -0.000133552 17 16 0.003261001 0.004583069 0.000813666 18 8 -0.000262029 -0.000336553 0.000343231 19 8 0.006534723 0.000418844 -0.006564478 ------------------------------------------------------------------- Cartesian Forces: Max 0.014611333 RMS 0.003446875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011893129 RMS 0.002190781 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05198 0.00113 0.01068 0.01356 0.01557 Eigenvalues --- 0.01703 0.01796 0.01960 0.02258 0.02513 Eigenvalues --- 0.02740 0.03734 0.04188 0.04480 0.04662 Eigenvalues --- 0.06560 0.08494 0.08615 0.08671 0.09198 Eigenvalues --- 0.09760 0.10018 0.10629 0.10891 0.12014 Eigenvalues --- 0.14151 0.14176 0.15383 0.16269 0.17309 Eigenvalues --- 0.19056 0.24419 0.25218 0.25950 0.25990 Eigenvalues --- 0.26840 0.26976 0.27745 0.27968 0.28244 Eigenvalues --- 0.29229 0.34700 0.36348 0.39230 0.43461 Eigenvalues --- 0.46073 0.48038 0.64762 0.72855 0.77850 Eigenvalues --- 0.79309 Eigenvectors required to have negative eigenvalues: R6 D4 D1 D11 R19 1 0.49680 0.30550 0.27588 -0.25691 -0.23841 D12 D6 A29 D37 D30 1 -0.21215 0.19586 0.19077 -0.19030 0.17091 RFO step: Lambda0=8.611353347D-04 Lambda=-2.37419940D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08247598 RMS(Int)= 0.00221029 Iteration 2 RMS(Cart)= 0.00314548 RMS(Int)= 0.00028832 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00028831 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62959 -0.01132 0.00000 -0.03710 -0.03687 2.59271 R2 2.68572 0.00127 0.00000 -0.00386 -0.00367 2.68205 R3 2.05092 -0.00047 0.00000 0.00037 0.00037 2.05128 R4 2.79730 0.00352 0.00000 0.01808 0.01811 2.81541 R5 2.05453 0.00161 0.00000 0.01016 0.01016 2.06470 R6 3.68994 0.01189 0.00000 0.00857 0.00857 3.69851 R7 2.80934 0.00095 0.00000 -0.00125 -0.00143 2.80791 R8 2.53475 0.00043 0.00000 -0.00103 -0.00103 2.53372 R9 2.79636 -0.00286 0.00000 0.00314 0.00296 2.79932 R10 2.53509 0.00022 0.00000 -0.00137 -0.00137 2.53372 R11 2.60687 -0.00598 0.00000 0.00554 0.00548 2.61235 R12 2.06130 -0.00093 0.00000 0.00185 0.00185 2.06314 R13 2.06170 -0.00039 0.00000 -0.00214 -0.00214 2.05957 R14 2.04199 -0.00006 0.00000 -0.00003 -0.00003 2.04196 R15 2.04337 -0.00002 0.00000 0.00013 0.00013 2.04350 R16 2.04114 0.00003 0.00000 -0.00014 -0.00014 2.04100 R17 2.03998 0.00008 0.00000 0.00081 0.00081 2.04079 R18 2.68488 -0.00043 0.00000 0.00367 0.00367 2.68856 R19 2.73550 0.00518 0.00000 0.04090 0.04090 2.77641 A1 2.06904 0.00074 0.00000 0.00071 0.00001 2.06906 A2 2.11652 -0.00135 0.00000 -0.00483 -0.00584 2.11068 A3 2.07731 0.00077 0.00000 0.01857 0.01772 2.09503 A4 2.09042 0.00075 0.00000 0.01418 0.01413 2.10455 A5 2.12754 -0.00136 0.00000 -0.01405 -0.01451 2.11302 A6 1.64987 0.00184 0.00000 0.03661 0.03676 1.68664 A7 2.04700 0.00024 0.00000 -0.00697 -0.00703 2.03997 A8 1.61413 0.00031 0.00000 -0.02344 -0.02380 1.59033 A9 1.62537 -0.00039 0.00000 0.01886 0.01902 1.64439 A10 2.02996 -0.00243 0.00000 -0.01347 -0.01427 2.01568 A11 2.10148 0.00059 0.00000 0.00145 0.00156 2.10304 A12 2.15161 0.00183 0.00000 0.01260 0.01271 2.16431 A13 2.01212 0.00026 0.00000 -0.00256 -0.00356 2.00855 A14 2.14587 0.00157 0.00000 0.01586 0.01610 2.16197 A15 2.12490 -0.00184 0.00000 -0.01409 -0.01384 2.11106 A16 2.09960 0.00019 0.00000 -0.00520 -0.00590 2.09370 A17 2.02297 0.00073 0.00000 0.01680 0.01715 2.04012 A18 2.11671 -0.00064 0.00000 -0.01020 -0.00990 2.10681 A19 2.09401 0.00061 0.00000 -0.00869 -0.00885 2.08516 A20 2.07453 -0.00046 0.00000 0.00403 0.00406 2.07859 A21 2.10447 -0.00003 0.00000 0.00666 0.00671 2.11118 A22 2.15549 -0.00012 0.00000 -0.00102 -0.00102 2.15447 A23 2.15525 0.00012 0.00000 0.00067 0.00066 2.15592 A24 1.97244 -0.00001 0.00000 0.00035 0.00035 1.97279 A25 2.15091 0.00009 0.00000 0.00184 0.00184 2.15275 A26 2.16022 -0.00008 0.00000 -0.00140 -0.00140 2.15882 A27 1.97204 -0.00001 0.00000 -0.00047 -0.00047 1.97157 A28 2.32375 0.00024 0.00000 0.00399 0.00399 2.32774 A29 2.11550 0.00249 0.00000 -0.05677 -0.05677 2.05873 D1 -0.43150 -0.00114 0.00000 -0.03059 -0.03055 -0.46205 D2 2.91964 0.00088 0.00000 0.00900 0.00879 2.92843 D3 1.23483 0.00039 0.00000 -0.03455 -0.03436 1.20047 D4 2.92738 -0.00210 0.00000 -0.10913 -0.10880 2.81859 D5 -0.00466 -0.00007 0.00000 -0.06954 -0.06945 -0.07411 D6 -1.68947 -0.00057 0.00000 -0.11309 -0.11260 -1.80207 D7 -0.04193 0.00115 0.00000 0.03117 0.03105 -0.01088 D8 -3.03163 0.00023 0.00000 0.01576 0.01546 -3.01617 D9 2.88734 0.00181 0.00000 0.10500 0.10561 2.99294 D10 -0.10236 0.00089 0.00000 0.08960 0.09002 -0.01234 D11 0.47360 0.00060 0.00000 -0.02904 -0.02909 0.44451 D12 -2.65029 0.00094 0.00000 -0.06453 -0.06442 -2.71471 D13 -2.86803 -0.00153 0.00000 -0.06783 -0.06787 -2.93590 D14 0.29126 -0.00119 0.00000 -0.10333 -0.10320 0.18806 D15 -1.21335 -0.00180 0.00000 -0.05936 -0.05928 -1.27263 D16 1.94595 -0.00145 0.00000 -0.09486 -0.09461 1.85133 D17 -1.09115 -0.00102 0.00000 0.01116 0.01161 -1.07954 D18 1.00557 -0.00005 0.00000 0.02623 0.02619 1.03176 D19 3.05650 0.00019 0.00000 0.01872 0.01832 3.07482 D20 -0.06442 -0.00038 0.00000 0.08234 0.08213 0.01771 D21 3.10312 0.00008 0.00000 0.11665 0.11670 -3.06336 D22 3.05891 -0.00075 0.00000 0.11882 0.11871 -3.10556 D23 -0.05673 -0.00030 0.00000 0.15313 0.15329 0.09656 D24 -0.02854 -0.00007 0.00000 0.03682 0.03702 0.00848 D25 3.11439 -0.00010 0.00000 0.03316 0.03336 -3.13543 D26 3.13203 0.00035 0.00000 -0.00096 -0.00116 3.13087 D27 -0.00822 0.00031 0.00000 -0.00462 -0.00481 -0.01304 D28 -0.39286 0.00129 0.00000 -0.07869 -0.07895 -0.47181 D29 3.05872 0.00042 0.00000 -0.08176 -0.08199 2.97673 D30 2.72312 0.00089 0.00000 -0.11206 -0.11193 2.61119 D31 -0.10848 0.00003 0.00000 -0.11513 -0.11498 -0.22345 D32 3.13541 -0.00010 0.00000 0.00039 0.00036 3.13577 D33 -0.01065 -0.00028 0.00000 -0.00555 -0.00558 -0.01623 D34 0.02140 0.00036 0.00000 0.03666 0.03669 0.05810 D35 -3.12466 0.00018 0.00000 0.03072 0.03075 -3.09390 D36 0.46453 -0.00095 0.00000 0.02359 0.02350 0.48802 D37 -2.83160 -0.00005 0.00000 0.03901 0.03911 -2.79249 D38 -3.00391 0.00022 0.00000 0.03171 0.03153 -2.97238 D39 -0.01685 0.00112 0.00000 0.04712 0.04714 0.03029 D40 -1.91203 0.00063 0.00000 -0.00447 -0.00447 -1.91650 Item Value Threshold Converged? Maximum Force 0.011893 0.000450 NO RMS Force 0.002191 0.000300 NO Maximum Displacement 0.255868 0.001800 NO RMS Displacement 0.082575 0.001200 NO Predicted change in Energy=-9.725220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355277 0.778365 0.029704 2 6 0 -0.977978 1.193154 -1.120337 3 6 0 -1.661265 2.515839 -1.177587 4 6 0 -1.153588 3.539493 -0.227720 5 6 0 -0.023320 3.100715 0.623355 6 6 0 0.130283 1.761682 0.930631 7 1 0 -3.005421 1.985070 -2.750389 8 1 0 -0.119966 -0.269095 0.190177 9 1 0 -1.190119 0.492025 -1.930996 10 6 0 -2.649728 2.733545 -2.056936 11 6 0 -1.700202 4.754341 -0.075835 12 1 0 0.476010 3.869656 1.216109 13 1 0 0.728713 1.447681 1.785684 14 1 0 -1.327214 5.490220 0.621210 15 1 0 -2.551196 5.103358 -0.641755 16 1 0 -3.174730 3.674869 -2.144384 17 16 0 1.299308 3.052849 -1.322044 18 8 0 1.432736 4.435994 -1.627415 19 8 0 0.613711 1.934952 -1.984495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372005 0.000000 3 C 2.486357 1.489850 0.000000 4 C 2.885722 2.516527 1.485884 0.000000 5 C 2.419902 2.755108 2.503665 1.481337 0.000000 6 C 1.419278 2.399569 2.867574 2.480063 1.382397 7 H 4.025955 2.719325 2.135925 3.494192 4.638937 8 H 1.085493 2.142849 3.464424 3.968419 3.398912 9 H 2.150185 1.092591 2.210300 3.491352 3.832935 10 C 3.666237 2.458611 1.340787 2.496802 3.770516 11 C 4.198613 3.780826 2.495249 1.340788 2.456681 12 H 3.413894 3.838844 3.482894 2.202099 1.091769 13 H 2.169444 3.379724 3.953977 3.460134 2.156174 14 H 4.847280 4.649702 3.492021 2.134518 2.722109 15 H 4.896783 4.241904 2.788252 2.137852 3.464281 16 H 4.589740 3.468905 2.137434 2.788718 4.233370 17 S 3.120601 2.947063 3.012348 2.729664 2.352916 18 O 4.395598 4.072429 3.669084 3.074399 2.994834 19 O 2.516670 1.957169 2.482750 2.963808 2.926721 6 7 8 9 10 6 C 0.000000 7 H 4.840708 0.000000 8 H 2.175994 4.696172 0.000000 9 H 3.397705 2.489158 2.494776 0.000000 10 C 4.195060 1.080560 4.523832 2.677821 0.000000 11 C 3.649611 4.065182 5.272838 4.676446 2.984959 12 H 2.155128 5.604029 4.305459 4.908019 4.666242 13 H 1.089877 5.899874 2.492633 4.290560 5.275703 14 H 4.015225 5.144915 5.900250 5.613778 4.064576 15 H 4.563938 3.791620 5.955354 4.977857 2.761967 16 H 4.902970 1.803144 5.507868 3.756955 1.081373 17 S 2.847503 4.659508 3.916179 3.622967 4.029504 18 O 3.923254 5.192816 5.277535 4.746200 4.444022 19 O 2.960014 3.699625 3.182028 2.310563 3.360511 11 12 13 14 15 11 C 0.000000 12 H 2.680987 0.000000 13 H 4.505429 2.500847 0.000000 14 H 1.080051 2.496348 4.682410 0.000000 15 H 1.079939 3.760008 5.478525 1.800799 0.000000 16 H 2.760143 4.965759 5.970149 3.789107 2.165010 17 S 3.666766 2.790558 3.544025 4.076228 4.415174 18 O 3.510562 3.053145 4.590741 3.712820 4.157958 19 O 4.116569 3.742447 3.803276 4.816309 4.675296 16 17 18 19 16 H 0.000000 17 S 4.591315 0.000000 18 O 4.698437 1.422724 0.000000 19 O 4.171950 1.469210 2.655846 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 -0.385648 -2.044059 0.612032 2 6 0 -0.916177 -1.418214 -0.487630 3 6 0 -1.408471 -0.014960 -0.397207 4 6 0 -0.788041 0.812895 0.669365 5 6 0 0.249165 0.126266 1.473792 6 6 0 0.208529 -1.247222 1.625124 7 1 0 -2.773440 -0.170046 -2.032745 8 1 0 -0.301429 -3.125538 0.652077 9 1 0 -1.202897 -1.986062 -1.375941 10 6 0 -2.335124 0.437560 -1.254090 11 6 0 -1.165134 2.067181 0.956214 12 1 0 0.835034 0.745305 2.156073 13 1 0 0.736313 -1.737034 2.443268 14 1 0 -0.711524 2.659566 1.737129 15 1 0 -1.945349 2.594002 0.427070 16 1 0 -2.722652 1.446955 -1.236466 17 16 0 1.600581 0.114710 -0.452280 18 8 0 1.931452 1.491142 -0.594070 19 8 0 0.783804 -0.813542 -1.245880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2829260 1.0950327 0.9443023 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 349.2092627332 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.006044 -0.008440 -0.007688 Ang= 1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.994293721510E-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 0.002556608 -0.004072053 0.010739282 2 6 -0.010606231 0.002429495 -0.008707632 3 6 0.000256953 -0.000488112 -0.002631765 4 6 0.000118496 -0.002302926 0.003900037 5 6 0.000222612 -0.002395783 0.001741457 6 6 0.000963786 0.003275027 -0.001736387 7 1 0.000122018 0.000015807 -0.000104280 8 1 0.000814914 -0.000073490 0.000634137 9 1 -0.000788303 0.000115300 -0.000107967 10 6 -0.000320736 0.000073046 0.001204339 11 6 -0.000114528 0.000532194 -0.001224218 12 1 -0.002177123 -0.000240655 0.000680551 13 1 0.000336197 0.000226832 -0.000252902 14 1 0.000010951 -0.000059851 0.000152941 15 1 0.000210927 -0.000006248 -0.000207591 16 1 0.000047836 -0.000090440 0.000145826 17 16 0.000787310 -0.005435603 -0.005699568 18 8 -0.000606008 -0.000539756 -0.001129989 19 8 0.008164321 0.009037215 0.002603731 ------------------------------------------------------------------- Cartesian Forces: Max 0.010739282 RMS 0.003282981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015496335 RMS 0.002795766 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04650 -0.00100 0.01072 0.01311 0.01565 Eigenvalues --- 0.01713 0.01795 0.01964 0.02260 0.02535 Eigenvalues --- 0.02755 0.03790 0.04187 0.04480 0.04660 Eigenvalues --- 0.06615 0.08492 0.08613 0.08669 0.09240 Eigenvalues --- 0.09842 0.10097 0.10629 0.10893 0.12012 Eigenvalues --- 0.14157 0.14303 0.15494 0.16433 0.17363 Eigenvalues --- 0.19128 0.24437 0.25262 0.25980 0.26386 Eigenvalues --- 0.26841 0.26977 0.27742 0.27969 0.28248 Eigenvalues --- 0.29550 0.34714 0.36706 0.39258 0.43511 Eigenvalues --- 0.46213 0.48088 0.65120 0.72935 0.77846 Eigenvalues --- 0.79315 Eigenvectors required to have negative eigenvalues: R6 D11 D12 D1 D4 1 0.49940 -0.29757 -0.28164 0.27531 0.25673 R19 D15 D16 R1 D37 1 -0.22084 -0.21094 -0.19501 -0.17758 -0.17010 RFO step: Lambda0=1.304678516D-03 Lambda=-2.35458160D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14725263 RMS(Int)= 0.01173675 Iteration 2 RMS(Cart)= 0.02143458 RMS(Int)= 0.00098282 Iteration 3 RMS(Cart)= 0.00026631 RMS(Int)= 0.00097200 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00097200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59271 0.01219 0.00000 -0.00309 -0.00255 2.59017 R2 2.68205 0.00029 0.00000 0.00161 0.00251 2.68455 R3 2.05128 0.00034 0.00000 0.00138 0.00138 2.05266 R4 2.81541 -0.00144 0.00000 0.00099 0.00087 2.81628 R5 2.06470 0.00016 0.00000 -0.00379 -0.00379 2.06091 R6 3.69851 0.00981 0.00000 -0.01801 -0.01801 3.68050 R7 2.80791 0.00085 0.00000 0.00444 0.00350 2.81141 R8 2.53372 -0.00071 0.00000 -0.00091 -0.00091 2.53281 R9 2.79932 -0.00053 0.00000 -0.00692 -0.00755 2.79177 R10 2.53372 0.00023 0.00000 0.00190 0.00190 2.53562 R11 2.61235 -0.00328 0.00000 -0.00268 -0.00231 2.61004 R12 2.06314 -0.00080 0.00000 -0.00097 -0.00097 2.06217 R13 2.05957 -0.00008 0.00000 0.00084 0.00084 2.06041 R14 2.04196 0.00002 0.00000 -0.00026 -0.00026 2.04171 R15 2.04350 -0.00011 0.00000 -0.00015 -0.00015 2.04334 R16 2.04100 0.00006 0.00000 0.00020 0.00020 2.04120 R17 2.04079 -0.00006 0.00000 -0.00016 -0.00016 2.04063 R18 2.68856 -0.00034 0.00000 -0.00220 -0.00220 2.68636 R19 2.77641 -0.00754 0.00000 -0.01086 -0.01086 2.76555 A1 2.06906 -0.00062 0.00000 0.00700 0.00550 2.07456 A2 2.11068 0.00104 0.00000 -0.00165 -0.00167 2.10900 A3 2.09503 -0.00039 0.00000 -0.01257 -0.01255 2.08248 A4 2.10455 -0.00241 0.00000 -0.01828 -0.01953 2.08501 A5 2.11302 0.00128 0.00000 0.01842 0.01894 2.13196 A6 1.68664 0.00108 0.00000 -0.02897 -0.02878 1.65786 A7 2.03997 0.00077 0.00000 0.00133 0.00213 2.04210 A8 1.59033 0.00351 0.00000 0.04432 0.04424 1.63456 A9 1.64439 -0.00314 0.00000 -0.02048 -0.02037 1.62401 A10 2.01568 -0.00035 0.00000 0.00560 0.00088 2.01656 A11 2.10304 0.00077 0.00000 -0.00473 -0.00352 2.09952 A12 2.16431 -0.00040 0.00000 0.00030 0.00145 2.16577 A13 2.00855 0.00226 0.00000 0.00861 0.00383 2.01238 A14 2.16197 -0.00206 0.00000 -0.01402 -0.01207 2.14990 A15 2.11106 -0.00020 0.00000 0.00780 0.00974 2.12080 A16 2.09370 0.00044 0.00000 0.01232 0.00939 2.10309 A17 2.04012 -0.00079 0.00000 -0.00533 -0.00376 2.03636 A18 2.10681 0.00018 0.00000 -0.00529 -0.00401 2.10281 A19 2.08516 0.00076 0.00000 0.00814 0.00702 2.09219 A20 2.07859 -0.00008 0.00000 -0.00485 -0.00422 2.07437 A21 2.11118 -0.00050 0.00000 -0.00340 -0.00287 2.10831 A22 2.15447 0.00002 0.00000 0.00081 0.00081 2.15528 A23 2.15592 -0.00011 0.00000 -0.00043 -0.00043 2.15549 A24 1.97279 0.00009 0.00000 -0.00038 -0.00038 1.97241 A25 2.15275 -0.00006 0.00000 -0.00024 -0.00024 2.15252 A26 2.15882 -0.00007 0.00000 0.00032 0.00032 2.15913 A27 1.97157 0.00013 0.00000 -0.00009 -0.00009 1.97148 A28 2.32774 -0.00359 0.00000 -0.00149 -0.00149 2.32625 A29 2.05873 0.01550 0.00000 0.02536 0.02536 2.08410 D1 -0.46205 -0.00070 0.00000 0.01781 0.01809 -0.44397 D2 2.92843 0.00088 0.00000 0.01063 0.01048 2.93891 D3 1.20047 0.00365 0.00000 0.04922 0.04944 1.24991 D4 2.81859 -0.00100 0.00000 0.07804 0.07827 2.89686 D5 -0.07411 0.00058 0.00000 0.07087 0.07066 -0.00345 D6 -1.80207 0.00336 0.00000 0.10945 0.10962 -1.69245 D7 -0.01088 0.00147 0.00000 -0.05354 -0.05365 -0.06454 D8 -3.01617 -0.00005 0.00000 -0.05237 -0.05287 -3.06904 D9 2.99294 0.00188 0.00000 -0.11234 -0.11204 2.88090 D10 -0.01234 0.00037 0.00000 -0.11117 -0.11126 -0.12360 D11 0.44451 -0.00037 0.00000 0.11050 0.10994 0.55445 D12 -2.71471 0.00067 0.00000 0.18139 0.18084 -2.53387 D13 -2.93590 -0.00180 0.00000 0.11991 0.11970 -2.81620 D14 0.18806 -0.00075 0.00000 0.19080 0.19060 0.37866 D15 -1.27263 -0.00348 0.00000 0.11964 0.11972 -1.15291 D16 1.85133 -0.00243 0.00000 0.19053 0.19062 2.04195 D17 -1.07954 0.00035 0.00000 -0.01088 -0.00972 -1.08927 D18 1.03176 -0.00147 0.00000 -0.02551 -0.02628 1.00547 D19 3.07482 -0.00056 0.00000 -0.02128 -0.02166 3.05316 D20 0.01771 -0.00044 0.00000 -0.18974 -0.18994 -0.17223 D21 -3.06336 -0.00052 0.00000 -0.23521 -0.23525 2.98457 D22 -3.10556 -0.00154 0.00000 -0.26337 -0.26381 2.91382 D23 0.09656 -0.00162 0.00000 -0.30885 -0.30911 -0.21256 D24 0.00848 -0.00070 0.00000 -0.06240 -0.06240 -0.05392 D25 -3.13543 -0.00065 0.00000 -0.05754 -0.05754 3.09021 D26 3.13087 0.00044 0.00000 0.01485 0.01484 -3.13747 D27 -0.01304 0.00049 0.00000 0.01970 0.01970 0.00666 D28 -0.47181 -0.00016 0.00000 0.16133 0.16083 -0.31098 D29 2.97673 0.00043 0.00000 0.15642 0.15586 3.13259 D30 2.61119 -0.00015 0.00000 0.20452 0.20449 2.81568 D31 -0.22345 0.00044 0.00000 0.19961 0.19952 -0.02393 D32 3.13577 -0.00002 0.00000 0.00593 0.00583 -3.14159 D33 -0.01623 -0.00015 0.00000 0.00448 0.00438 -0.01186 D34 0.05810 -0.00018 0.00000 -0.04206 -0.04196 0.01613 D35 -3.09390 -0.00031 0.00000 -0.04352 -0.04342 -3.13732 D36 0.48802 -0.00140 0.00000 -0.03417 -0.03494 0.45309 D37 -2.79249 0.00019 0.00000 -0.03545 -0.03582 -2.82830 D38 -2.97238 -0.00218 0.00000 -0.02891 -0.02961 -3.00199 D39 0.03029 -0.00059 0.00000 -0.03019 -0.03049 -0.00020 D40 -1.91650 -0.00039 0.00000 0.00660 0.00660 -1.90990 Item Value Threshold Converged? Maximum Force 0.015496 0.000450 NO RMS Force 0.002796 0.000300 NO Maximum Displacement 0.489285 0.001800 NO RMS Displacement 0.163175 0.001200 NO Predicted change in Energy=-8.819847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328662 0.769905 -0.044036 2 6 0 -0.937698 1.212317 -1.189483 3 6 0 -1.676624 2.506446 -1.173892 4 6 0 -1.140127 3.540302 -0.248326 5 6 0 -0.097811 3.070399 0.687249 6 6 0 0.065727 1.721389 0.934357 7 1 0 -3.167016 1.902596 -2.579545 8 1 0 0.017676 -0.256037 0.041831 9 1 0 -1.094807 0.562754 -2.051320 10 6 0 -2.783918 2.661682 -1.912955 11 6 0 -1.572256 4.810552 -0.236375 12 1 0 0.317744 3.812723 1.370700 13 1 0 0.611109 1.376972 1.813414 14 1 0 -1.184494 5.563086 0.434497 15 1 0 -2.334012 5.190710 -0.900674 16 1 0 -3.385197 3.560349 -1.905663 17 16 0 1.335544 3.100139 -1.242596 18 8 0 1.470287 4.488933 -1.514486 19 8 0 0.675294 1.999495 -1.945720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370658 0.000000 3 C 2.471669 1.490310 0.000000 4 C 2.894012 2.519180 1.487736 0.000000 5 C 2.424941 2.771282 2.504902 1.477339 0.000000 6 C 1.420604 2.403480 2.845490 2.482191 1.381172 7 H 3.970900 2.716360 2.135829 3.496418 4.632032 8 H 1.086223 2.141247 3.461206 3.979559 3.390440 9 H 2.158490 1.090586 2.210505 3.481183 3.844742 10 C 3.619387 2.456135 1.340304 2.499003 3.760756 11 C 4.232062 3.776026 2.489726 1.341795 2.460732 12 H 3.417317 3.859117 3.486948 2.195643 1.091255 13 H 2.168367 3.382795 3.928540 3.463754 2.153720 14 H 4.892446 4.650528 3.488861 2.135385 2.730980 15 H 4.929378 4.226193 2.777063 2.138870 3.466671 16 H 4.538131 3.466470 2.136685 2.790610 4.215465 17 S 3.104209 2.955388 3.070887 2.703935 2.404099 18 O 4.385158 4.079244 3.734877 3.052429 3.052672 19 O 2.477140 1.947637 2.526705 2.924207 2.945684 6 7 8 9 10 6 C 0.000000 7 H 4.778177 0.000000 8 H 2.170052 4.655488 0.000000 9 H 3.406397 2.523538 2.507851 0.000000 10 C 4.136644 1.080424 4.492572 2.697729 0.000000 11 C 3.687348 4.060777 5.317482 4.643896 2.982732 12 H 2.151183 5.603264 4.290775 4.926238 4.661287 13 H 1.090323 5.817954 2.481409 4.302240 5.202164 14 H 4.070817 5.139458 5.954964 5.584859 4.060399 15 H 4.600247 3.784732 6.007146 4.927230 2.760998 16 H 4.832842 1.802738 5.471478 3.775272 1.081291 17 S 2.872718 4.847121 3.827590 3.605407 4.196617 18 O 3.953343 5.415539 5.200668 4.720464 4.647137 19 O 2.956985 3.895442 3.077377 2.282244 3.522175 11 12 13 14 15 11 C 0.000000 12 H 2.674033 0.000000 13 H 4.556115 2.492978 0.000000 14 H 1.080156 2.489370 4.759112 0.000000 15 H 1.079854 3.753637 5.530334 1.800760 0.000000 16 H 2.763383 4.950759 5.879551 3.785551 2.184736 17 S 3.520411 2.893616 3.582360 3.902479 4.237102 18 O 3.315731 3.179609 4.636529 3.464131 3.916879 19 O 3.984392 3.796614 3.810872 4.671555 4.509090 16 17 18 19 16 H 0.000000 17 S 4.789243 0.000000 18 O 4.958932 1.421559 0.000000 19 O 4.350340 1.463465 2.648637 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 -0.596571 -1.995820 0.542541 2 6 0 -1.069900 -1.287966 -0.531518 3 6 0 -1.444299 0.144095 -0.358163 4 6 0 -0.654814 0.895438 0.654534 5 6 0 0.229248 0.071430 1.504227 6 6 0 0.034261 -1.292314 1.603317 7 1 0 -3.042421 0.105776 -1.774604 8 1 0 -0.530755 -3.079555 0.509859 9 1 0 -1.392560 -1.776240 -1.451767 10 6 0 -2.473211 0.661662 -1.043640 11 6 0 -0.739368 2.225198 0.812656 12 1 0 0.825415 0.600954 2.249227 13 1 0 0.471495 -1.860523 2.424760 14 1 0 -0.167366 2.773118 1.547050 15 1 0 -1.375828 2.860532 0.214865 16 1 0 -2.818286 1.679423 -0.924156 17 16 0 1.618168 -0.062190 -0.453511 18 8 0 2.111421 1.264854 -0.581910 19 8 0 0.692022 -0.869701 -1.248438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3171815 1.0907804 0.9188990 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 349.1199947871 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998142 -0.001632 -0.011113 0.059887 Ang= -6.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.997324757242E-02 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004395642 -0.006261995 0.007886434 2 6 -0.009762757 0.003640456 -0.006527100 3 6 -0.002311110 -0.001665739 0.000322291 4 6 -0.000268117 -0.000754566 -0.000184234 5 6 -0.002606868 -0.005614609 0.003835651 6 6 0.001940908 0.006297438 -0.000356563 7 1 0.000016760 -0.000051458 0.000078069 8 1 -0.001816755 -0.000871019 0.001659242 9 1 -0.001105325 -0.000958822 0.000088022 10 6 0.001053435 0.000912798 -0.000088524 11 6 -0.000473705 -0.000061809 0.000161631 12 1 -0.000368782 -0.000211831 -0.000986549 13 1 0.000497307 0.000309737 -0.000384517 14 1 0.000103218 0.000043833 0.000053723 15 1 0.000052158 -0.000084820 -0.000056705 16 1 0.000157227 -0.000057256 -0.000036272 17 16 0.001176260 -0.003635663 -0.004315872 18 8 -0.000037487 -0.000374965 -0.000797048 19 8 0.009357990 0.009400290 -0.000351679 ------------------------------------------------------------------- Cartesian Forces: Max 0.009762757 RMS 0.003245298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013301166 RMS 0.002690451 Search for a saddle point. Step number 11 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 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04218 0.00202 0.00954 0.01303 0.01401 Eigenvalues --- 0.01708 0.01791 0.01950 0.02137 0.02517 Eigenvalues --- 0.02791 0.03778 0.04165 0.04479 0.04646 Eigenvalues --- 0.06633 0.08486 0.08607 0.08658 0.09236 Eigenvalues --- 0.09781 0.10078 0.10629 0.10895 0.12039 Eigenvalues --- 0.14123 0.14311 0.15518 0.16442 0.16968 Eigenvalues --- 0.19332 0.24465 0.25292 0.26019 0.26749 Eigenvalues --- 0.26848 0.26980 0.27775 0.27971 0.28292 Eigenvalues --- 0.29875 0.34687 0.37092 0.39299 0.43692 Eigenvalues --- 0.46353 0.48095 0.65437 0.72980 0.77853 Eigenvalues --- 0.79308 Eigenvectors required to have negative eigenvalues: R6 D1 D4 D11 D12 1 0.52085 0.30393 0.27016 -0.26546 -0.22176 R19 R1 D15 D3 A9 1 -0.21184 -0.20874 -0.17511 0.17430 -0.16613 RFO step: Lambda0=1.173983994D-03 Lambda=-2.85310543D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04474552 RMS(Int)= 0.00144811 Iteration 2 RMS(Cart)= 0.00159569 RMS(Int)= 0.00023356 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00023356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59017 0.01155 0.00000 0.06782 0.06774 2.65791 R2 2.68455 0.00172 0.00000 -0.00752 -0.00749 2.67707 R3 2.05266 0.00037 0.00000 -0.00638 -0.00638 2.04628 R4 2.81628 -0.00110 0.00000 -0.01297 -0.01296 2.80332 R5 2.06091 0.00066 0.00000 0.00013 0.00013 2.06103 R6 3.68050 0.01299 0.00000 -0.03685 -0.03685 3.64365 R7 2.81141 -0.00090 0.00000 0.00113 0.00107 2.81249 R8 2.53281 -0.00090 0.00000 -0.00220 -0.00220 2.53061 R9 2.79177 0.00065 0.00000 -0.00001 -0.00003 2.79174 R10 2.53562 0.00001 0.00000 -0.00005 -0.00005 2.53558 R11 2.61004 -0.00474 0.00000 -0.00823 -0.00812 2.60192 R12 2.06217 -0.00090 0.00000 -0.00239 -0.00239 2.05978 R13 2.06041 -0.00016 0.00000 0.00124 0.00124 2.06165 R14 2.04171 -0.00002 0.00000 0.00014 0.00014 2.04185 R15 2.04334 -0.00014 0.00000 -0.00017 -0.00017 2.04318 R16 2.04120 0.00010 0.00000 0.00006 0.00006 2.04126 R17 2.04063 -0.00003 0.00000 -0.00063 -0.00063 2.04000 R18 2.68636 -0.00022 0.00000 -0.00096 -0.00096 2.68540 R19 2.76555 -0.00496 0.00000 -0.00683 -0.00683 2.75871 A1 2.07456 -0.00195 0.00000 -0.01858 -0.01950 2.05507 A2 2.10900 0.00137 0.00000 0.00022 -0.00047 2.10853 A3 2.08248 0.00073 0.00000 0.03082 0.03022 2.11269 A4 2.08501 -0.00121 0.00000 -0.00663 -0.00710 2.07791 A5 2.13196 0.00036 0.00000 -0.02100 -0.02115 2.11081 A6 1.65786 0.00184 0.00000 0.01945 0.01960 1.67745 A7 2.04210 0.00037 0.00000 0.01821 0.01790 2.06000 A8 1.63456 0.00275 0.00000 0.01219 0.01214 1.64670 A9 1.62401 -0.00251 0.00000 0.00873 0.00878 1.63279 A10 2.01656 -0.00030 0.00000 -0.01269 -0.01303 2.00353 A11 2.09952 0.00099 0.00000 0.00902 0.00920 2.10871 A12 2.16577 -0.00070 0.00000 0.00369 0.00385 2.16962 A13 2.01238 0.00118 0.00000 0.00689 0.00652 2.01890 A14 2.14990 -0.00076 0.00000 -0.00637 -0.00622 2.14368 A15 2.12080 -0.00043 0.00000 -0.00071 -0.00059 2.12022 A16 2.10309 0.00181 0.00000 0.00261 0.00243 2.10552 A17 2.03636 -0.00122 0.00000 -0.00992 -0.00980 2.02656 A18 2.10281 -0.00047 0.00000 0.01050 0.01048 2.11329 A19 2.09219 0.00037 0.00000 0.00121 0.00119 2.09337 A20 2.07437 0.00003 0.00000 0.00215 0.00213 2.07650 A21 2.10831 -0.00024 0.00000 -0.00134 -0.00140 2.10691 A22 2.15528 -0.00005 0.00000 -0.00015 -0.00016 2.15513 A23 2.15549 -0.00003 0.00000 -0.00097 -0.00097 2.15451 A24 1.97241 0.00008 0.00000 0.00113 0.00113 1.97354 A25 2.15252 -0.00001 0.00000 -0.00057 -0.00057 2.15195 A26 2.15913 -0.00009 0.00000 -0.00066 -0.00066 2.15847 A27 1.97148 0.00010 0.00000 0.00122 0.00122 1.97270 A28 2.32625 -0.00197 0.00000 -0.00962 -0.00962 2.31662 A29 2.08410 0.01330 0.00000 0.03559 0.03559 2.11968 D1 -0.44397 -0.00131 0.00000 -0.07047 -0.07040 -0.51437 D2 2.93891 0.00101 0.00000 -0.02659 -0.02717 2.91174 D3 1.24991 0.00276 0.00000 -0.04611 -0.04622 1.20369 D4 2.89686 -0.00220 0.00000 -0.14547 -0.14501 2.75185 D5 -0.00345 0.00012 0.00000 -0.10159 -0.10177 -0.10522 D6 -1.69245 0.00187 0.00000 -0.12111 -0.12083 -1.81328 D7 -0.06454 0.00179 0.00000 0.04531 0.04489 -0.01965 D8 -3.06904 0.00043 0.00000 0.02882 0.02825 -3.04080 D9 2.88090 0.00275 0.00000 0.11571 0.11610 2.99700 D10 -0.12360 0.00139 0.00000 0.09922 0.09946 -0.02414 D11 0.55445 0.00029 0.00000 0.03965 0.03972 0.59417 D12 -2.53387 0.00054 0.00000 0.03926 0.03927 -2.49460 D13 -2.81620 -0.00190 0.00000 -0.00716 -0.00747 -2.82367 D14 0.37866 -0.00165 0.00000 -0.00755 -0.00792 0.37074 D15 -1.15291 -0.00326 0.00000 0.01103 0.01115 -1.14176 D16 2.04195 -0.00301 0.00000 0.01064 0.01069 2.05265 D17 -1.08927 0.00023 0.00000 0.02919 0.02925 -1.06002 D18 1.00547 -0.00038 0.00000 0.02657 0.02658 1.03206 D19 3.05316 0.00000 0.00000 0.04690 0.04682 3.09998 D20 -0.17223 -0.00075 0.00000 0.00825 0.00801 -0.16421 D21 2.98457 -0.00040 0.00000 0.02257 0.02231 3.00688 D22 2.91382 -0.00095 0.00000 0.00881 0.00864 2.92246 D23 -0.21256 -0.00061 0.00000 0.02313 0.02294 -0.18962 D24 -0.05392 -0.00007 0.00000 0.00447 0.00449 -0.04943 D25 3.09021 -0.00005 0.00000 0.00315 0.00318 3.09339 D26 -3.13747 0.00019 0.00000 0.00454 0.00451 -3.13296 D27 0.00666 0.00021 0.00000 0.00322 0.00319 0.00985 D28 -0.31098 -0.00015 0.00000 -0.03505 -0.03536 -0.34634 D29 3.13259 -0.00048 0.00000 -0.04826 -0.04845 3.08415 D30 2.81568 -0.00049 0.00000 -0.04917 -0.04950 2.76618 D31 -0.02393 -0.00082 0.00000 -0.06237 -0.06259 -0.08652 D32 -3.14159 -0.00014 0.00000 0.00398 0.00402 -3.13757 D33 -0.01186 -0.00022 0.00000 0.00307 0.00311 -0.00875 D34 0.01613 0.00022 0.00000 0.01911 0.01907 0.03521 D35 -3.13732 0.00013 0.00000 0.01820 0.01816 -3.11916 D36 0.45309 -0.00120 0.00000 0.00602 0.00572 0.45881 D37 -2.82830 0.00021 0.00000 0.02312 0.02294 -2.80536 D38 -3.00199 -0.00097 0.00000 0.01614 0.01588 -2.98611 D39 -0.00020 0.00044 0.00000 0.03324 0.03310 0.03290 D40 -1.90990 -0.00086 0.00000 -0.03495 -0.03495 -1.94484 Item Value Threshold Converged? Maximum Force 0.013301 0.000450 NO RMS Force 0.002690 0.000300 NO Maximum Displacement 0.210683 0.001800 NO RMS Displacement 0.044571 0.001200 NO Predicted change in Energy=-9.438096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331745 0.766926 -0.024866 2 6 0 -0.921820 1.233369 -1.213352 3 6 0 -1.678083 2.509355 -1.189701 4 6 0 -1.142572 3.535003 -0.253579 5 6 0 -0.083383 3.071425 0.666041 6 6 0 0.079394 1.729817 0.929431 7 1 0 -3.170004 1.905111 -2.591916 8 1 0 -0.093813 -0.281838 0.101762 9 1 0 -1.062639 0.569886 -2.067450 10 6 0 -2.788924 2.662205 -1.921794 11 6 0 -1.605628 4.793631 -0.211358 12 1 0 0.352954 3.829563 1.316359 13 1 0 0.624511 1.397739 1.814197 14 1 0 -1.220269 5.544994 0.462256 15 1 0 -2.391512 5.164049 -0.852092 16 1 0 -3.396093 3.556644 -1.903747 17 16 0 1.379361 3.101408 -1.245179 18 8 0 1.562199 4.479899 -1.537960 19 8 0 0.678823 2.025526 -1.940077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406505 0.000000 3 C 2.491089 1.483454 0.000000 4 C 2.893441 2.503481 1.488305 0.000000 5 C 2.418626 2.759265 2.510532 1.477324 0.000000 6 C 1.416643 2.416694 2.861316 2.480204 1.376875 7 H 3.992609 2.721398 2.134747 3.497835 4.637003 8 H 1.082845 2.170477 3.459559 3.974222 3.400426 9 H 2.178344 1.090653 2.216022 3.476843 3.832573 10 C 3.637052 2.455513 1.339139 2.501039 3.766206 11 C 4.227518 3.761257 2.486025 1.341770 2.460295 12 H 3.412835 3.842487 3.485455 2.188165 1.089989 13 H 2.166680 3.403558 3.944748 3.459217 2.149559 14 H 4.884332 4.635390 3.486210 2.135068 2.729941 15 H 4.925610 4.211977 2.769541 2.138190 3.465726 16 H 4.550049 3.463564 2.135002 2.793184 4.220579 17 S 3.141155 2.964122 3.114734 2.744344 2.406923 18 O 4.434258 4.100692 3.808379 3.139785 3.090203 19 O 2.504667 1.928134 2.520349 2.905216 2.909761 6 7 8 9 10 6 C 0.000000 7 H 4.794706 0.000000 8 H 2.182153 4.636982 0.000000 9 H 3.410422 2.549289 2.523795 0.000000 10 C 4.150432 1.080498 4.475019 2.716445 0.000000 11 C 3.677996 4.056831 5.305093 4.645421 2.978046 12 H 2.152553 5.602621 4.310275 4.907093 4.660446 13 H 1.090980 5.836917 2.503877 4.312656 5.216133 14 H 4.057456 5.135969 5.945656 5.583543 4.056457 15 H 4.590550 3.775409 5.987232 4.934503 2.749804 16 H 4.841818 1.803400 5.446197 3.793748 1.081203 17 S 2.880991 4.893010 3.928212 3.612215 4.245622 18 O 3.981166 5.489453 5.301434 4.739022 4.731132 19 O 2.946326 3.905492 3.176477 2.273281 3.525758 11 12 13 14 15 11 C 0.000000 12 H 2.664468 0.000000 13 H 4.539656 2.497070 0.000000 14 H 1.080187 2.479359 4.736104 0.000000 15 H 1.079520 3.743678 5.512765 1.801233 0.000000 16 H 2.756824 4.949638 5.886360 3.779645 2.167697 17 S 3.583652 2.853979 3.582188 3.955316 4.316072 18 O 3.448685 3.167387 4.649293 3.588512 4.070663 19 O 3.983665 3.736992 3.806788 4.665234 4.523383 16 17 18 19 16 H 0.000000 17 S 4.842097 0.000000 18 O 5.056763 1.421051 0.000000 19 O 4.353226 1.459848 2.639317 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 -0.585178 -2.012266 0.548286 2 6 0 -1.032319 -1.285073 -0.569529 3 6 0 -1.457326 0.124674 -0.388929 4 6 0 -0.699206 0.877229 0.647394 5 6 0 0.206564 0.069954 1.490232 6 6 0 0.036893 -1.292190 1.597760 7 1 0 -3.036444 0.062370 -1.824077 8 1 0 -0.609600 -3.094830 0.551658 9 1 0 -1.320679 -1.793349 -1.490414 10 6 0 -2.490402 0.623686 -1.079606 11 6 0 -0.844144 2.197262 0.839366 12 1 0 0.806676 0.621169 2.214181 13 1 0 0.476121 -1.844517 2.429777 14 1 0 -0.295373 2.751624 1.586586 15 1 0 -1.510223 2.817003 0.258314 16 1 0 -2.863085 1.630345 -0.950205 17 16 0 1.652901 -0.037545 -0.430662 18 8 0 2.167119 1.279936 -0.569263 19 8 0 0.719994 -0.826030 -1.230120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3258610 1.0637225 0.9047854 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 348.3536509693 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.002261 0.007737 -0.008265 Ang= -1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.101918732153E-01 A.U. after 16 cycles NFock= 15 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 -0.010615045 0.006710417 -0.014541200 2 6 0.006355429 -0.009641864 0.016225437 3 6 0.001326107 0.000099204 0.002159184 4 6 -0.001220982 -0.000124425 0.000187604 5 6 -0.000076428 0.003902360 -0.001398925 6 6 0.000730624 -0.003648386 -0.000784204 7 1 0.000038211 0.000020490 -0.000054678 8 1 0.000964983 0.000874972 -0.000165106 9 1 -0.001109841 -0.000096565 0.000722378 10 6 0.000026830 0.000587897 -0.001020171 11 6 0.000393518 0.000457672 -0.000014587 12 1 -0.000663476 -0.000417798 0.000918226 13 1 0.000628039 0.000058765 -0.000530755 14 1 -0.000230649 -0.000028461 0.000167502 15 1 0.000167787 0.000140898 -0.000195537 16 1 -0.000054727 -0.000014329 0.000034059 17 16 -0.000058125 -0.000481661 -0.000293874 18 8 -0.000553748 0.000311838 0.000342371 19 8 0.003951494 0.001288975 -0.001757721 ------------------------------------------------------------------- Cartesian Forces: Max 0.016225437 RMS 0.003825495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018244535 RMS 0.002149592 Search for a saddle point. Step number 12 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 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03435 -0.00101 0.00271 0.01308 0.01458 Eigenvalues --- 0.01750 0.01790 0.01967 0.02121 0.02579 Eigenvalues --- 0.02817 0.03854 0.04184 0.04485 0.04654 Eigenvalues --- 0.06629 0.08487 0.08610 0.08662 0.09237 Eigenvalues --- 0.09883 0.10204 0.10630 0.10895 0.12063 Eigenvalues --- 0.14145 0.14394 0.15584 0.16434 0.16962 Eigenvalues --- 0.19369 0.24573 0.25323 0.26049 0.26832 Eigenvalues --- 0.26934 0.27000 0.27792 0.27972 0.28339 Eigenvalues --- 0.30038 0.34730 0.37798 0.39447 0.44220 Eigenvalues --- 0.46885 0.48124 0.65706 0.73179 0.77854 Eigenvalues --- 0.79313 Eigenvectors required to have negative eigenvalues: R6 D1 D11 R19 D14 1 -0.52337 -0.30166 0.22474 0.21614 -0.19741 D4 A9 D3 D28 D5 1 -0.19615 0.18977 -0.17863 -0.17662 0.16638 RFO step: Lambda0=4.810395394D-04 Lambda=-2.55019676D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13457463 RMS(Int)= 0.01456003 Iteration 2 RMS(Cart)= 0.02253180 RMS(Int)= 0.00149031 Iteration 3 RMS(Cart)= 0.00037656 RMS(Int)= 0.00146399 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00146399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65791 -0.01824 0.00000 -0.09898 -0.09799 2.55992 R2 2.67707 -0.00050 0.00000 -0.00515 -0.00391 2.67316 R3 2.04628 -0.00065 0.00000 0.00271 0.00271 2.04899 R4 2.80332 0.00174 0.00000 0.02067 0.02045 2.82377 R5 2.06103 -0.00036 0.00000 -0.00128 -0.00128 2.05976 R6 3.64365 0.00388 0.00000 0.05806 0.05806 3.70171 R7 2.81249 -0.00045 0.00000 -0.00131 -0.00256 2.80993 R8 2.53061 0.00063 0.00000 0.00163 0.00163 2.53224 R9 2.79174 -0.00162 0.00000 0.01090 0.01007 2.80181 R10 2.53558 0.00042 0.00000 -0.00365 -0.00365 2.53193 R11 2.60192 0.00221 0.00000 0.03868 0.03890 2.64082 R12 2.05978 -0.00001 0.00000 0.00035 0.00035 2.06013 R13 2.06165 -0.00013 0.00000 -0.00408 -0.00408 2.05757 R14 2.04185 0.00001 0.00000 -0.00020 -0.00020 2.04164 R15 2.04318 0.00002 0.00000 0.00010 0.00010 2.04327 R16 2.04126 0.00000 0.00000 -0.00002 -0.00002 2.04124 R17 2.04000 0.00004 0.00000 0.00047 0.00047 2.04047 R18 2.68540 0.00016 0.00000 0.00833 0.00833 2.69373 R19 2.75871 -0.00040 0.00000 0.00646 0.00646 2.76517 A1 2.05507 0.00205 0.00000 0.00966 0.00572 2.06078 A2 2.10853 -0.00070 0.00000 0.02565 0.02506 2.13359 A3 2.11269 -0.00142 0.00000 -0.02336 -0.02402 2.08867 A4 2.07791 0.00061 0.00000 -0.01107 -0.01286 2.06505 A5 2.11081 -0.00027 0.00000 0.02517 0.02617 2.13697 A6 1.67745 0.00026 0.00000 0.06830 0.06725 1.74471 A7 2.06000 -0.00041 0.00000 -0.01236 -0.01175 2.04825 A8 1.64670 -0.00053 0.00000 -0.07347 -0.07226 1.57444 A9 1.63279 0.00051 0.00000 -0.00349 -0.00501 1.62778 A10 2.00353 0.00158 0.00000 0.01343 0.00910 2.01263 A11 2.10871 -0.00064 0.00000 -0.01195 -0.00982 2.09890 A12 2.16962 -0.00094 0.00000 -0.00153 0.00061 2.17023 A13 2.01890 -0.00239 0.00000 -0.01365 -0.01954 1.99937 A14 2.14368 0.00153 0.00000 0.01758 0.01865 2.16232 A15 2.12022 0.00087 0.00000 -0.00614 -0.00455 2.11567 A16 2.10552 -0.00188 0.00000 -0.04365 -0.04749 2.05802 A17 2.02656 0.00127 0.00000 0.02149 0.02129 2.04784 A18 2.11329 0.00060 0.00000 0.00103 0.00210 2.11539 A19 2.09337 0.00036 0.00000 -0.00451 -0.00740 2.08597 A20 2.07650 -0.00022 0.00000 0.01103 0.01241 2.08892 A21 2.10691 -0.00014 0.00000 -0.00591 -0.00456 2.10234 A22 2.15513 -0.00002 0.00000 -0.00003 -0.00004 2.15509 A23 2.15451 0.00003 0.00000 0.00003 0.00003 2.15454 A24 1.97354 -0.00001 0.00000 0.00000 -0.00001 1.97353 A25 2.15195 0.00006 0.00000 0.00020 0.00020 2.15215 A26 2.15847 0.00003 0.00000 0.00022 0.00021 2.15868 A27 1.97270 -0.00008 0.00000 -0.00050 -0.00051 1.97219 A28 2.31662 0.00007 0.00000 -0.01193 -0.01193 2.30469 A29 2.11968 -0.00248 0.00000 -0.03237 -0.03237 2.08731 D1 -0.51437 -0.00007 0.00000 -0.10962 -0.10995 -0.62432 D2 2.91174 0.00029 0.00000 -0.11447 -0.11426 2.79748 D3 1.20369 -0.00042 0.00000 -0.15748 -0.15818 1.04551 D4 2.75185 0.00064 0.00000 -0.21534 -0.21661 2.53524 D5 -0.10522 0.00100 0.00000 -0.22019 -0.22092 -0.32614 D6 -1.81328 0.00029 0.00000 -0.26321 -0.26483 -2.07811 D7 -0.01965 0.00077 0.00000 0.09362 0.09336 0.07371 D8 -3.04080 0.00073 0.00000 0.08836 0.08940 -2.95140 D9 2.99700 0.00011 0.00000 0.20330 0.20081 -3.08538 D10 -0.02414 0.00007 0.00000 0.19804 0.19684 0.17270 D11 0.59417 0.00010 0.00000 -0.02719 -0.02824 0.56593 D12 -2.49460 0.00012 0.00000 -0.02621 -0.02624 -2.52084 D13 -2.82367 -0.00024 0.00000 -0.01634 -0.01791 -2.84157 D14 0.37074 -0.00022 0.00000 -0.01537 -0.01591 0.35483 D15 -1.14176 0.00000 0.00000 -0.06198 -0.06295 -1.20472 D16 2.05265 0.00002 0.00000 -0.06101 -0.06096 1.99169 D17 -1.06002 -0.00027 0.00000 0.07130 0.07357 -0.98644 D18 1.03206 0.00030 0.00000 0.05795 0.05556 1.08761 D19 3.09998 -0.00012 0.00000 0.03684 0.03696 3.13694 D20 -0.16421 0.00117 0.00000 0.17821 0.17926 0.01504 D21 3.00688 0.00085 0.00000 0.26265 0.26457 -3.01173 D22 2.92246 0.00116 0.00000 0.17687 0.17682 3.09929 D23 -0.18962 0.00084 0.00000 0.26130 0.26213 0.07251 D24 -0.04943 -0.00003 0.00000 0.00185 0.00119 -0.04824 D25 3.09339 -0.00002 0.00000 0.00853 0.00787 3.10126 D26 -3.13296 -0.00009 0.00000 0.00249 0.00315 -3.12981 D27 0.00985 -0.00008 0.00000 0.00918 0.00984 0.01969 D28 -0.34634 0.00087 0.00000 -0.19273 -0.19035 -0.53669 D29 3.08415 0.00077 0.00000 -0.11472 -0.11341 2.97074 D30 2.76618 0.00120 0.00000 -0.27548 -0.27271 2.49347 D31 -0.08652 0.00109 0.00000 -0.19748 -0.19577 -0.28229 D32 -3.13757 -0.00010 0.00000 -0.00979 -0.01061 3.13501 D33 -0.00875 -0.00010 0.00000 -0.01813 -0.01895 -0.02770 D34 0.03521 -0.00038 0.00000 0.07954 0.08036 0.11557 D35 -3.11916 -0.00038 0.00000 0.07119 0.07202 -3.04714 D36 0.45881 -0.00045 0.00000 0.06215 0.06251 0.52132 D37 -2.80536 -0.00041 0.00000 0.06870 0.06769 -2.73767 D38 -2.98611 -0.00026 0.00000 -0.01689 -0.01482 -3.00093 D39 0.03290 -0.00022 0.00000 -0.01034 -0.00964 0.02326 D40 -1.94484 0.00139 0.00000 -0.07661 -0.07661 -2.02145 Item Value Threshold Converged? Maximum Force 0.018245 0.000450 NO RMS Force 0.002150 0.000300 NO Maximum Displacement 0.573073 0.001800 NO RMS Displacement 0.150934 0.001200 NO Predicted change in Energy=-1.953728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416147 0.788050 0.011583 2 6 0 -0.925759 1.202026 -1.173321 3 6 0 -1.633713 2.517132 -1.219770 4 6 0 -1.117276 3.550649 -0.283738 5 6 0 0.037878 3.115888 0.537761 6 6 0 0.124706 1.764031 0.881045 7 1 0 -3.066723 1.918948 -2.685600 8 1 0 -0.397070 -0.257093 0.299629 9 1 0 -1.068874 0.526104 -2.016351 10 6 0 -2.697037 2.683736 -2.018012 11 6 0 -1.708675 4.735266 -0.078563 12 1 0 0.555705 3.880212 1.117544 13 1 0 0.697864 1.451630 1.752496 14 1 0 -1.328361 5.477061 0.608375 15 1 0 -2.601613 5.056062 -0.593980 16 1 0 -3.268994 3.600111 -2.065249 17 16 0 1.361978 3.091886 -1.237073 18 8 0 1.574004 4.468440 -1.540524 19 8 0 0.668862 2.024575 -1.959277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354651 0.000000 3 C 2.447125 1.494275 0.000000 4 C 2.865441 2.518743 1.486950 0.000000 5 C 2.429369 2.742128 2.498328 1.482653 0.000000 6 C 1.414576 2.374815 2.841236 2.468044 1.397461 7 H 3.947060 2.717479 2.135416 3.497390 4.632631 8 H 1.084278 2.139655 3.396201 3.918918 3.409236 9 H 2.146436 1.089978 2.217605 3.485995 3.802022 10 C 3.593792 2.458941 1.340002 2.500978 3.768089 11 C 4.154428 3.780904 2.495614 1.339838 2.460222 12 H 3.424779 3.823020 3.480600 2.207049 1.090176 13 H 2.170746 3.355422 3.925036 3.441927 2.163542 14 H 4.814055 4.648920 3.492354 2.133421 2.728871 15 H 4.833104 4.242371 2.788298 2.136767 3.465837 16 H 4.512167 3.469452 2.135843 2.793943 4.236217 17 S 3.166786 2.968059 3.050378 2.695554 2.214465 18 O 4.462624 4.129542 3.768280 3.108833 2.916908 19 O 2.567203 1.958860 2.468063 2.885590 2.797197 6 7 8 9 10 6 C 0.000000 7 H 4.788547 0.000000 8 H 2.166850 4.557828 0.000000 9 H 3.369273 2.525729 2.535445 0.000000 10 C 4.148810 1.080390 4.394290 2.703015 0.000000 11 C 3.620825 4.070943 5.175615 4.677756 2.991169 12 H 2.172536 5.606465 4.323663 4.869352 4.673713 13 H 1.088821 5.838424 2.495885 4.264055 5.221127 14 H 3.996542 5.150956 5.817487 5.609679 4.071099 15 H 4.521723 3.799037 5.821354 4.989282 2.768556 16 H 4.854795 1.803346 5.358975 3.780534 1.081254 17 S 2.789348 4.804936 4.083059 3.619330 4.153560 18 O 3.908745 5.417329 5.440769 4.770034 4.653489 19 O 2.903691 3.807007 3.383028 2.295299 3.430339 11 12 13 14 15 11 C 0.000000 12 H 2.699854 0.000000 13 H 4.463908 2.514236 0.000000 14 H 1.080178 2.521683 4.649591 0.000000 15 H 1.079769 3.778967 5.420740 1.801130 0.000000 16 H 2.769492 4.983668 5.909916 3.799640 2.174815 17 S 3.670389 2.610700 3.474047 4.041369 4.470079 18 O 3.603403 2.906591 4.551125 3.749507 4.321692 19 O 4.066647 3.594861 3.755844 4.743564 4.663685 16 17 18 19 16 H 0.000000 17 S 4.731815 0.000000 18 O 4.948127 1.425461 0.000000 19 O 4.242671 1.463264 2.639529 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 -0.662785 -1.956087 0.662121 2 6 0 -1.051388 -1.335496 -0.477587 3 6 0 -1.419490 0.111007 -0.406963 4 6 0 -0.672488 0.908693 0.601355 5 6 0 0.339095 0.141713 1.367318 6 6 0 0.094282 -1.214477 1.599079 7 1 0 -2.947830 -0.000738 -1.894138 8 1 0 -0.898781 -2.994819 0.864606 9 1 0 -1.350008 -1.885321 -1.370095 10 6 0 -2.407041 0.594607 -1.172783 11 6 0 -0.960295 2.180227 0.910442 12 1 0 1.023913 0.707990 1.998857 13 1 0 0.570610 -1.726531 2.433611 14 1 0 -0.414853 2.749186 1.649064 15 1 0 -1.746512 2.748532 0.436318 16 1 0 -2.739774 1.622776 -1.137189 17 16 0 1.626258 -0.056163 -0.423746 18 8 0 2.166818 1.248384 -0.618396 19 8 0 0.698652 -0.861332 -1.218978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3427557 1.0726623 0.9202962 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 349.5816947498 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 0.015564 -0.002524 -0.000106 Ang= 1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.151947842825E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 1.0004 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 0.012041264 -0.009644047 0.038679059 2 6 -0.016535322 0.017704092 -0.035493342 3 6 -0.001640571 -0.000085196 -0.002832711 4 6 -0.004430919 -0.002940355 0.005207719 5 6 0.003736751 -0.006780312 0.000996687 6 6 -0.002428860 0.006799680 0.001445275 7 1 0.000026971 0.000063626 -0.000062008 8 1 0.006799337 -0.002551045 -0.002814639 9 1 -0.002639791 -0.001340245 -0.000663527 10 6 0.001349133 0.000928018 -0.000121887 11 6 0.001137628 0.001446467 -0.002294501 12 1 -0.003135717 0.000305631 0.003972771 13 1 -0.000041018 -0.000246215 0.000052452 14 1 -0.000371688 -0.000282718 0.000662307 15 1 0.000474303 0.000325756 -0.000772468 16 1 0.000014033 -0.000071436 0.000030196 17 16 0.008107969 0.001952652 -0.005547454 18 8 -0.001086106 0.001156165 -0.000116940 19 8 -0.001377399 -0.006740518 -0.000326988 ------------------------------------------------------------------- Cartesian Forces: Max 0.038679059 RMS 0.008398888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041332155 RMS 0.006018320 Search for a saddle point. Step number 13 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03385 -0.00558 0.00962 0.01307 0.01606 Eigenvalues --- 0.01782 0.01794 0.01965 0.02127 0.02588 Eigenvalues --- 0.02825 0.03894 0.04207 0.04486 0.04663 Eigenvalues --- 0.06684 0.08492 0.08610 0.08681 0.09407 Eigenvalues --- 0.09900 0.10318 0.10630 0.10899 0.12069 Eigenvalues --- 0.14163 0.14480 0.15584 0.16518 0.17182 Eigenvalues --- 0.19369 0.24583 0.25300 0.26039 0.26835 Eigenvalues --- 0.26964 0.27076 0.27767 0.27971 0.28309 Eigenvalues --- 0.30260 0.34760 0.38376 0.39601 0.44537 Eigenvalues --- 0.47298 0.48185 0.66723 0.73519 0.77850 Eigenvalues --- 0.79341 Eigenvectors required to have negative eigenvalues: R6 D1 D11 R19 D14 1 0.53234 0.29288 -0.22075 -0.21684 0.20114 D5 A9 D4 R1 D3 1 -0.19116 -0.18981 0.17634 -0.17575 0.16485 RFO step: Lambda0=1.705057522D-04 Lambda=-1.17907433D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18232950 RMS(Int)= 0.01396260 Iteration 2 RMS(Cart)= 0.02400919 RMS(Int)= 0.00161561 Iteration 3 RMS(Cart)= 0.00031307 RMS(Int)= 0.00160545 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00160545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55992 0.04133 0.00000 0.13955 0.13935 2.69927 R2 2.67316 -0.00001 0.00000 -0.01401 -0.01342 2.65974 R3 2.04899 0.00183 0.00000 -0.00167 -0.00167 2.04732 R4 2.82377 -0.00082 0.00000 -0.02084 -0.02205 2.80172 R5 2.05976 0.00169 0.00000 0.00601 0.00601 2.06577 R6 3.70171 0.00547 0.00000 -0.07650 -0.07650 3.62521 R7 2.80993 0.00298 0.00000 0.00654 0.00583 2.81576 R8 2.53224 -0.00090 0.00000 0.00035 0.00035 2.53258 R9 2.80181 0.00470 0.00000 -0.00747 -0.00674 2.79506 R10 2.53193 0.00040 0.00000 0.00420 0.00420 2.53613 R11 2.64082 -0.00505 0.00000 -0.03500 -0.03413 2.60669 R12 2.06013 0.00084 0.00000 0.00320 0.00320 2.06333 R13 2.05757 0.00009 0.00000 0.00352 0.00352 2.06109 R14 2.04164 -0.00002 0.00000 0.00043 0.00043 2.04207 R15 2.04327 -0.00007 0.00000 0.00069 0.00069 2.04397 R16 2.04124 0.00010 0.00000 -0.00091 -0.00091 2.04033 R17 2.04047 0.00007 0.00000 -0.00026 -0.00026 2.04021 R18 2.69373 0.00098 0.00000 0.00109 0.00109 2.69482 R19 2.76517 0.00280 0.00000 0.01834 0.01834 2.78351 A1 2.06078 -0.00088 0.00000 -0.00258 -0.00457 2.05622 A2 2.13359 0.00032 0.00000 -0.02672 -0.02606 2.10754 A3 2.08867 0.00057 0.00000 0.02870 0.02947 2.11814 A4 2.06505 -0.00556 0.00000 0.03076 0.02703 2.09208 A5 2.13697 0.00268 0.00000 -0.05739 -0.05612 2.08085 A6 1.74471 0.00316 0.00000 -0.02935 -0.02866 1.71604 A7 2.04825 0.00241 0.00000 0.03000 0.03234 2.08059 A8 1.57444 0.00757 0.00000 0.01648 0.01594 1.59039 A9 1.62778 -0.00869 0.00000 0.00629 0.00502 1.63280 A10 2.01263 -0.00109 0.00000 -0.01683 -0.02400 1.98864 A11 2.09890 0.00177 0.00000 0.01240 0.01541 2.11431 A12 2.17023 -0.00074 0.00000 0.00697 0.00999 2.18023 A13 1.99937 0.00526 0.00000 0.02177 0.01607 2.01544 A14 2.16232 -0.00315 0.00000 -0.01275 -0.00997 2.15235 A15 2.11567 -0.00213 0.00000 -0.00676 -0.00401 2.11166 A16 2.05802 0.00328 0.00000 0.01438 0.01225 2.07028 A17 2.04784 -0.00133 0.00000 -0.01254 -0.01111 2.03673 A18 2.11539 -0.00247 0.00000 -0.01075 -0.01023 2.10516 A19 2.08597 0.00021 0.00000 -0.00858 -0.01013 2.07584 A20 2.08892 -0.00008 0.00000 -0.00179 -0.00114 2.08778 A21 2.10234 0.00006 0.00000 0.00644 0.00689 2.10923 A22 2.15509 0.00005 0.00000 -0.00013 -0.00013 2.15496 A23 2.15454 -0.00003 0.00000 -0.00004 -0.00004 2.15450 A24 1.97353 -0.00003 0.00000 0.00015 0.00014 1.97368 A25 2.15215 0.00000 0.00000 -0.00013 -0.00013 2.15201 A26 2.15868 -0.00010 0.00000 -0.00026 -0.00027 2.15841 A27 1.97219 0.00010 0.00000 0.00051 0.00050 1.97269 A28 2.30469 -0.00140 0.00000 -0.01155 -0.01155 2.29314 A29 2.08731 0.02392 0.00000 0.02632 0.02632 2.11363 D1 -0.62432 0.00172 0.00000 0.05956 0.06269 -0.56163 D2 2.79748 0.00330 0.00000 0.04018 0.04371 2.84119 D3 1.04551 0.01098 0.00000 0.06933 0.07069 1.11620 D4 2.53524 0.00080 0.00000 0.09763 0.09861 2.63386 D5 -0.32614 0.00238 0.00000 0.07824 0.07963 -0.24650 D6 -2.07811 0.01006 0.00000 0.10740 0.10661 -1.97150 D7 0.07371 0.00007 0.00000 0.04432 0.04507 0.11878 D8 -2.95140 -0.00174 0.00000 0.08216 0.08118 -2.87022 D9 -3.08538 0.00096 0.00000 0.00668 0.00832 -3.07706 D10 0.17270 -0.00085 0.00000 0.04452 0.04443 0.21713 D11 0.56593 -0.00269 0.00000 -0.20968 -0.20822 0.35771 D12 -2.52084 -0.00142 0.00000 -0.25873 -0.25790 -2.77875 D13 -2.84157 -0.00407 0.00000 -0.20550 -0.20350 -3.04507 D14 0.35483 -0.00280 0.00000 -0.25455 -0.25318 0.10165 D15 -1.20472 -0.00984 0.00000 -0.18872 -0.18751 -1.39223 D16 1.99169 -0.00857 0.00000 -0.23778 -0.23719 1.75450 D17 -0.98644 0.00090 0.00000 -0.08801 -0.08604 -1.07249 D18 1.08761 -0.00292 0.00000 -0.05625 -0.05847 1.02914 D19 3.13694 -0.00029 0.00000 -0.02488 -0.02463 3.11232 D20 0.01504 -0.00296 0.00000 0.21776 0.21826 0.23330 D21 -3.01173 -0.00271 0.00000 0.19587 0.19555 -2.81618 D22 3.09929 -0.00420 0.00000 0.26923 0.27025 -2.91365 D23 0.07251 -0.00395 0.00000 0.24734 0.24754 0.32005 D24 -0.04824 -0.00077 0.00000 0.03633 0.03700 -0.01124 D25 3.10126 -0.00073 0.00000 0.03952 0.04019 3.14145 D26 -3.12981 0.00063 0.00000 -0.01662 -0.01729 3.13608 D27 0.01969 0.00066 0.00000 -0.01344 -0.01411 0.00558 D28 -0.53669 -0.00068 0.00000 -0.13759 -0.13854 -0.67522 D29 2.97074 0.00134 0.00000 -0.11001 -0.11137 2.85936 D30 2.49347 -0.00101 0.00000 -0.11685 -0.11688 2.37660 D31 -0.28229 0.00101 0.00000 -0.08927 -0.08972 -0.37200 D32 3.13501 -0.00059 0.00000 -0.01984 -0.01979 3.11522 D33 -0.02770 -0.00072 0.00000 -0.01240 -0.01235 -0.04005 D34 0.11557 -0.00078 0.00000 -0.04487 -0.04493 0.07064 D35 -3.04714 -0.00091 0.00000 -0.03743 -0.03749 -3.08463 D36 0.52132 -0.00216 0.00000 -0.02001 -0.02245 0.49887 D37 -2.73767 -0.00034 0.00000 -0.05871 -0.05958 -2.79725 D38 -3.00093 -0.00395 0.00000 -0.04881 -0.05064 -3.05157 D39 0.02326 -0.00213 0.00000 -0.08751 -0.08777 -0.06451 D40 -2.02145 0.00228 0.00000 0.16056 0.16056 -1.86089 Item Value Threshold Converged? Maximum Force 0.041332 0.000450 NO RMS Force 0.006018 0.000300 NO Maximum Displacement 0.621613 0.001800 NO RMS Displacement 0.199610 0.001200 NO Predicted change in Energy=-9.864427D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401612 0.822650 0.127508 2 6 0 -0.997160 1.220578 -1.108324 3 6 0 -1.629422 2.556360 -1.226894 4 6 0 -1.169982 3.535869 -0.202350 5 6 0 0.037181 3.143346 0.556843 6 6 0 0.185242 1.822432 0.925647 7 1 0 -2.846341 2.085339 -2.917599 8 1 0 -0.360618 -0.222007 0.411679 9 1 0 -1.202267 0.463785 -1.870025 10 6 0 -2.533468 2.812889 -2.182401 11 6 0 -1.847561 4.652493 0.106142 12 1 0 0.549653 3.935096 1.107007 13 1 0 0.861686 1.539648 1.733142 14 1 0 -1.526557 5.350069 0.865148 15 1 0 -2.760908 4.953239 -0.384727 16 1 0 -3.017503 3.772630 -2.302855 17 16 0 1.366468 2.973044 -1.441907 18 8 0 1.497664 4.327134 -1.869468 19 8 0 0.586262 1.850119 -1.989590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428393 0.000000 3 C 2.519459 1.482609 0.000000 4 C 2.839147 2.492234 1.490038 0.000000 5 C 2.400520 2.745848 2.510744 1.479084 0.000000 6 C 1.407476 2.428445 2.909482 2.458633 1.379403 7 H 4.104115 2.727775 2.135705 3.505253 4.637437 8 H 1.083393 2.190125 3.466137 3.892779 3.391890 9 H 2.181736 1.093157 2.230460 3.495695 3.821776 10 C 3.720422 2.459540 1.340186 2.510457 3.771060 11 C 4.093766 3.738469 2.493660 1.342062 2.456198 12 H 3.398771 3.830004 3.477984 2.197940 1.091868 13 H 2.165194 3.410432 4.000142 3.443647 2.152983 14 H 4.723043 4.607337 3.491709 2.134952 2.722123 15 H 4.784394 4.191319 2.781103 2.138514 3.462884 16 H 4.631623 3.467226 2.136299 2.807403 4.231426 17 S 3.195836 2.961276 3.032361 2.878690 2.406452 18 O 4.458314 4.056375 3.650644 3.243720 3.069422 19 O 2.552194 1.918379 2.447394 3.019995 2.908307 6 7 8 9 10 6 C 0.000000 7 H 4.902056 0.000000 8 H 2.177581 4.752552 0.000000 9 H 3.403952 2.535710 2.526827 0.000000 10 C 4.246451 1.080618 4.545450 2.718081 0.000000 11 C 3.579541 4.090337 5.105399 4.676207 3.015301 12 H 2.151519 5.581382 4.312027 4.897137 4.645986 13 H 1.090684 5.972992 2.518674 4.289545 5.336636 14 H 3.921497 5.168121 5.710786 5.609110 4.091297 15 H 4.494310 3.827217 5.760106 4.979023 2.804364 16 H 4.948138 1.803929 5.512246 3.798800 1.081620 17 S 2.885224 4.551203 4.077617 3.616362 3.972843 18 O 3.976009 4.999461 5.417705 4.713289 4.317510 19 O 2.942821 3.563607 3.310043 2.266066 3.270599 11 12 13 14 15 11 C 0.000000 12 H 2.695000 0.000000 13 H 4.435871 2.495513 0.000000 14 H 1.079697 2.524142 4.580003 0.000000 15 H 1.079631 3.771167 5.409359 1.800912 0.000000 16 H 2.818899 4.937424 6.026905 3.840244 2.266912 17 S 3.942967 2.844238 3.519995 4.397993 4.698301 18 O 3.898644 3.148304 4.599276 4.203621 4.553230 19 O 4.262498 3.733280 3.745796 4.986299 4.838231 16 17 18 19 16 H 0.000000 17 S 4.538697 0.000000 18 O 4.569687 1.426036 0.000000 19 O 4.096499 1.472969 2.642098 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 -0.293382 -2.088430 0.518802 2 6 0 -0.692856 -1.424105 -0.680948 3 6 0 -1.305655 -0.075960 -0.609448 4 6 0 -1.014667 0.654116 0.656462 5 6 0 0.062656 0.077764 1.490059 6 6 0 0.158354 -1.294700 1.589743 7 1 0 -2.244608 -0.148384 -2.526310 8 1 0 -0.291728 -3.170157 0.578831 9 1 0 -0.774228 -1.998627 -1.607391 10 6 0 -2.052531 0.400090 -1.615257 11 6 0 -1.737132 1.699905 1.087158 12 1 0 0.480200 0.722148 2.266333 13 1 0 0.703344 -1.759066 2.412508 14 1 0 -1.540552 2.213871 2.016105 15 1 0 -2.565160 2.122163 0.537912 16 1 0 -2.516779 1.376928 -1.602456 17 16 0 1.685457 0.292592 -0.273850 18 8 0 1.874577 1.701978 -0.380829 19 8 0 1.004607 -0.668531 -1.158341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2738589 1.0378777 0.9427142 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 347.7573560281 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990896 -0.043406 0.071686 -0.105370 Ang= -15.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.137866204958E-01 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 1.0004 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 -0.017549828 0.005929856 -0.025403739 2 6 0.014793658 -0.011603759 0.025214707 3 6 0.001410893 -0.000566319 0.002756557 4 6 -0.001563357 0.001565095 -0.000327960 5 6 0.002158508 0.007057154 -0.000515264 6 6 0.002148488 -0.003251686 -0.003531397 7 1 -0.000023113 -0.000192163 0.000149821 8 1 0.004147526 0.000927305 -0.003613134 9 1 -0.002308780 0.001912756 0.001555256 10 6 0.000336667 0.001347096 0.001112147 11 6 0.001745481 -0.000420601 -0.003176791 12 1 -0.000652527 -0.000212394 -0.001560558 13 1 -0.001668655 -0.000358791 0.001119280 14 1 -0.000042820 -0.000212337 0.000057135 15 1 0.000205127 -0.000247751 0.000111372 16 1 0.000176746 -0.000002565 0.000218653 17 16 -0.006693428 -0.000928013 0.002032396 18 8 -0.001017804 -0.002775352 0.001051552 19 8 0.004397218 0.002032469 0.002749966 ------------------------------------------------------------------- Cartesian Forces: Max 0.025403739 RMS 0.006257822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032387342 RMS 0.004823234 Search for a saddle point. Step number 14 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03403 -0.00115 0.00824 0.01306 0.01565 Eigenvalues --- 0.01774 0.01796 0.01964 0.02117 0.02590 Eigenvalues --- 0.02857 0.03922 0.04219 0.04486 0.04661 Eigenvalues --- 0.06677 0.08494 0.08615 0.08697 0.09439 Eigenvalues --- 0.09874 0.10249 0.10630 0.10899 0.12059 Eigenvalues --- 0.14190 0.14459 0.15377 0.16527 0.17266 Eigenvalues --- 0.19304 0.24560 0.25286 0.26007 0.26836 Eigenvalues --- 0.26966 0.27132 0.27711 0.27969 0.28266 Eigenvalues --- 0.30241 0.34711 0.38818 0.39474 0.44765 Eigenvalues --- 0.47503 0.48245 0.68061 0.73670 0.77829 Eigenvalues --- 0.79414 Eigenvectors required to have negative eigenvalues: R6 D1 D14 R19 D11 1 0.53148 0.28942 0.22553 -0.21677 -0.20922 A9 D5 R1 D28 D4 1 -0.19419 -0.19018 -0.17134 0.17123 0.16853 RFO step: Lambda0=3.405893209D-05 Lambda=-7.54823737D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14500311 RMS(Int)= 0.03138772 Iteration 2 RMS(Cart)= 0.04744417 RMS(Int)= 0.00213402 Iteration 3 RMS(Cart)= 0.00164348 RMS(Int)= 0.00189842 Iteration 4 RMS(Cart)= 0.00000187 RMS(Int)= 0.00189842 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00189842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69927 -0.03239 0.00000 -0.11157 -0.11137 2.58790 R2 2.65974 0.00236 0.00000 0.02736 0.02936 2.68910 R3 2.04732 -0.00168 0.00000 0.00298 0.00298 2.05029 R4 2.80172 0.00150 0.00000 0.01284 0.01186 2.81359 R5 2.06577 -0.00197 0.00000 -0.00649 -0.00649 2.05928 R6 3.62521 -0.00596 0.00000 0.06713 0.06713 3.69234 R7 2.81576 -0.00409 0.00000 -0.01686 -0.01833 2.79743 R8 2.53258 -0.00117 0.00000 0.00257 0.00257 2.53515 R9 2.79506 -0.00265 0.00000 0.01079 0.00965 2.80471 R10 2.53613 -0.00239 0.00000 -0.00835 -0.00835 2.52778 R11 2.60669 0.00471 0.00000 0.01236 0.01396 2.62065 R12 2.06333 -0.00125 0.00000 -0.00564 -0.00564 2.05769 R13 2.06109 -0.00011 0.00000 0.00122 0.00122 2.06232 R14 2.04207 0.00003 0.00000 0.00093 0.00093 2.04300 R15 2.04397 -0.00011 0.00000 -0.00001 -0.00001 2.04395 R16 2.04033 -0.00011 0.00000 0.00000 0.00000 2.04034 R17 2.04021 -0.00029 0.00000 -0.00064 -0.00064 2.03956 R18 2.69482 -0.00304 0.00000 -0.00579 -0.00579 2.68902 R19 2.78351 -0.00576 0.00000 -0.00756 -0.00756 2.77595 A1 2.05622 0.00014 0.00000 0.01091 0.00476 2.06097 A2 2.10754 -0.00088 0.00000 0.00609 0.00175 2.10928 A3 2.11814 0.00062 0.00000 -0.02573 -0.03013 2.08801 A4 2.09208 0.00393 0.00000 0.03520 0.03143 2.12351 A5 2.08085 -0.00071 0.00000 0.04301 0.04497 2.12582 A6 1.71604 -0.00553 0.00000 -0.06508 -0.06498 1.65106 A7 2.08059 -0.00271 0.00000 -0.06747 -0.06657 2.01403 A8 1.59039 -0.00313 0.00000 -0.05596 -0.05397 1.53641 A9 1.63280 0.00662 0.00000 0.07596 0.07559 1.70839 A10 1.98864 0.00283 0.00000 0.03013 0.02212 2.01076 A11 2.11431 0.00060 0.00000 0.01405 0.01273 2.12704 A12 2.18023 -0.00342 0.00000 -0.04349 -0.04333 2.13689 A13 2.01544 -0.00450 0.00000 -0.03354 -0.03661 1.97882 A14 2.15235 0.00074 0.00000 0.01542 0.01677 2.16913 A15 2.11166 0.00386 0.00000 0.02067 0.02187 2.13353 A16 2.07028 -0.00313 0.00000 -0.02133 -0.02369 2.04658 A17 2.03673 0.00015 0.00000 -0.01655 -0.01561 2.02112 A18 2.10516 0.00345 0.00000 0.03446 0.03558 2.14074 A19 2.07584 0.00120 0.00000 0.01703 0.01739 2.09323 A20 2.08778 -0.00104 0.00000 -0.01663 -0.01699 2.07079 A21 2.10923 -0.00026 0.00000 0.00251 0.00217 2.11141 A22 2.15496 -0.00006 0.00000 -0.00115 -0.00119 2.15377 A23 2.15450 -0.00023 0.00000 -0.00127 -0.00130 2.15320 A24 1.97368 0.00030 0.00000 0.00256 0.00252 1.97620 A25 2.15201 -0.00003 0.00000 -0.00160 -0.00165 2.15037 A26 2.15841 -0.00013 0.00000 0.00014 0.00009 2.15851 A27 1.97269 0.00017 0.00000 0.00166 0.00162 1.97431 A28 2.29314 -0.00090 0.00000 -0.02667 -0.02667 2.26646 A29 2.11363 -0.02048 0.00000 -0.09540 -0.09540 2.01824 D1 -0.56163 0.00114 0.00000 0.15359 0.15231 -0.40932 D2 2.84119 -0.00068 0.00000 0.11738 0.11357 2.95476 D3 1.11620 -0.00499 0.00000 0.05675 0.05437 1.17057 D4 2.63386 0.00369 0.00000 0.33626 0.33725 2.97111 D5 -0.24650 0.00188 0.00000 0.30005 0.29851 0.05201 D6 -1.97150 -0.00244 0.00000 0.23942 0.23932 -1.73218 D7 0.11878 -0.00079 0.00000 -0.03292 -0.03452 0.08426 D8 -2.87022 -0.00005 0.00000 -0.05444 -0.05499 -2.92521 D9 -3.07706 -0.00341 0.00000 -0.21572 -0.21612 2.99001 D10 0.21713 -0.00267 0.00000 -0.23725 -0.23659 -0.01946 D11 0.35771 0.00019 0.00000 -0.22099 -0.22213 0.13558 D12 -2.77875 -0.00102 0.00000 -0.35992 -0.36376 3.14068 D13 -3.04507 0.00230 0.00000 -0.16827 -0.17005 3.06806 D14 0.10165 0.00109 0.00000 -0.30720 -0.31168 -0.21003 D15 -1.39223 0.00796 0.00000 -0.11701 -0.11609 -1.50832 D16 1.75450 0.00675 0.00000 -0.25594 -0.25772 1.49677 D17 -1.07249 -0.00131 0.00000 -0.11385 -0.11490 -1.18739 D18 1.02914 0.00151 0.00000 -0.09527 -0.09392 0.93522 D19 3.11232 -0.00108 0.00000 -0.16323 -0.16353 2.94879 D20 0.23330 0.00169 0.00000 0.18788 0.18598 0.41929 D21 -2.81618 0.00024 0.00000 0.15552 0.15551 -2.66067 D22 -2.91365 0.00297 0.00000 0.33310 0.32869 -2.58496 D23 0.32005 0.00152 0.00000 0.30074 0.29822 0.61827 D24 -0.01124 0.00083 0.00000 0.11176 0.11026 0.09903 D25 3.14145 0.00068 0.00000 0.09551 0.09401 -3.04772 D26 3.13608 -0.00055 0.00000 -0.04335 -0.04185 3.09423 D27 0.00558 -0.00069 0.00000 -0.05960 -0.05810 -0.05252 D28 -0.67522 0.00267 0.00000 -0.06695 -0.06590 -0.74113 D29 2.85936 0.00064 0.00000 -0.06593 -0.06476 2.79461 D30 2.37660 0.00393 0.00000 -0.03562 -0.03634 2.34026 D31 -0.37200 0.00189 0.00000 -0.03460 -0.03519 -0.40719 D32 3.11522 0.00041 0.00000 0.00287 0.00226 3.11748 D33 -0.04005 0.00063 0.00000 0.02112 0.02051 -0.01954 D34 0.07064 -0.00069 0.00000 -0.02847 -0.02786 0.04278 D35 -3.08463 -0.00047 0.00000 -0.01021 -0.00961 -3.09423 D36 0.49887 0.00065 0.00000 -0.00064 0.00066 0.49953 D37 -2.79725 -0.00017 0.00000 0.01946 0.01993 -2.77732 D38 -3.05157 0.00192 0.00000 -0.01415 -0.01365 -3.06522 D39 -0.06451 0.00110 0.00000 0.00595 0.00562 -0.05889 D40 -1.86089 0.00138 0.00000 0.10302 0.10302 -1.75786 Item Value Threshold Converged? Maximum Force 0.032387 0.000450 NO RMS Force 0.004823 0.000300 NO Maximum Displacement 0.750412 0.001800 NO RMS Displacement 0.187423 0.001200 NO Predicted change in Energy=-6.698533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409862 0.818814 0.153555 2 6 0 -1.096858 1.172060 -0.977230 3 6 0 -1.626115 2.550024 -1.171867 4 6 0 -1.203643 3.537433 -0.153071 5 6 0 0.064382 3.175202 0.527899 6 6 0 0.230414 1.848981 0.897709 7 1 0 -2.577761 2.199641 -3.052562 8 1 0 -0.167025 -0.219142 0.355630 9 1 0 -1.462573 0.426908 -1.683271 10 6 0 -2.298724 2.900746 -2.278362 11 6 0 -1.914463 4.617499 0.189676 12 1 0 0.587604 3.992704 1.021452 13 1 0 0.943880 1.567466 1.674061 14 1 0 -1.599744 5.315330 0.951080 15 1 0 -2.859772 4.879366 -0.260531 16 1 0 -2.620402 3.912876 -2.483311 17 16 0 1.175284 2.921068 -1.464664 18 8 0 1.128156 4.260132 -1.943754 19 8 0 0.497979 1.717605 -1.965463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369460 0.000000 3 C 2.496618 1.488886 0.000000 4 C 2.848683 2.507115 1.480339 0.000000 5 C 2.432613 2.761606 2.477465 1.484190 0.000000 6 C 1.423013 2.394843 2.867282 2.451842 1.386790 7 H 4.109216 2.748818 2.136683 3.476339 4.555474 8 H 1.084968 2.139286 3.482882 3.930039 3.406581 9 H 2.153072 1.089721 2.189955 3.476193 3.843694 10 C 3.717050 2.475031 1.341544 2.474153 3.678953 11 C 4.085968 3.728431 2.492267 1.337641 2.471931 12 H 3.438279 3.845540 3.434025 2.189828 1.088883 13 H 2.169110 3.369021 3.958485 3.439627 2.161485 14 H 4.719165 4.597603 3.486332 2.130015 2.743819 15 H 4.760421 4.167210 2.788956 2.134267 3.475122 16 H 4.627394 3.478727 2.136787 2.752850 4.101172 17 S 3.090435 2.908479 2.840993 2.785584 2.295429 18 O 4.313569 3.926964 3.332610 3.027561 2.901337 19 O 2.474316 1.953901 2.415469 3.080918 2.920523 6 7 8 9 10 6 C 0.000000 7 H 4.859368 0.000000 8 H 2.174613 4.824720 0.000000 9 H 3.398523 2.502236 2.500588 0.000000 10 C 4.194065 1.081108 4.606056 2.678274 0.000000 11 C 3.573024 4.098550 5.145306 4.612286 3.030860 12 H 2.176797 5.461887 4.330408 4.922769 4.517968 13 H 1.091332 5.928117 2.482809 4.285273 5.283348 14 H 3.920191 5.166545 5.747836 5.554753 4.092442 15 H 4.480402 3.880193 5.798734 4.878600 2.881207 16 H 4.880381 1.805835 5.581417 3.759336 1.081614 17 S 2.760970 4.138505 3.869907 3.636882 3.568088 18 O 3.833210 4.382797 5.198899 4.633933 3.701811 19 O 2.878647 3.297623 3.095269 2.364169 3.052748 11 12 13 14 15 11 C 0.000000 12 H 2.709716 0.000000 13 H 4.435789 2.536653 0.000000 14 H 1.079700 2.557105 4.586852 0.000000 15 H 1.079291 3.783391 5.401768 1.801592 0.000000 16 H 2.853017 4.751951 5.957248 3.847552 2.435601 17 S 3.893746 2.770297 3.425985 4.389657 4.643979 18 O 3.733198 3.025914 4.513645 4.115209 4.372672 19 O 4.344409 3.755765 3.669810 5.084318 4.917115 16 17 18 19 16 H 0.000000 17 S 4.053216 0.000000 18 O 3.803078 1.422970 0.000000 19 O 3.848595 1.468968 2.619550 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 0.478796 -2.091207 0.279124 2 6 0 -0.102348 -1.537135 -0.830245 3 6 0 -1.077768 -0.417213 -0.724846 4 6 0 -1.229730 0.161192 0.629318 5 6 0 -0.044462 -0.051416 1.496934 6 6 0 0.552556 -1.302612 1.461343 7 1 0 -1.513662 -0.255123 -2.810304 8 1 0 1.062756 -3.002598 0.204887 9 1 0 -0.040350 -2.012335 -1.808935 10 6 0 -1.648690 0.129252 -1.808896 11 6 0 -2.342459 0.755438 1.074277 12 1 0 0.043218 0.617318 2.351786 13 1 0 1.186702 -1.645860 2.280516 14 1 0 -2.441702 1.152531 2.073387 15 1 0 -3.232068 0.884026 0.476840 16 1 0 -2.294215 0.996159 -1.768157 17 16 0 1.380161 0.844895 -0.063857 18 8 0 0.903921 2.185575 -0.088689 19 8 0 1.300000 -0.201855 -1.091356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2610944 1.1395718 1.0213844 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 351.7774429818 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979649 -0.058551 0.051758 -0.184878 Ang= -23.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.144926878829E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 1.0004 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 0.012098620 0.000002482 0.013214809 2 6 -0.015533210 0.003989104 -0.012598117 3 6 -0.002534373 0.001499751 -0.006452105 4 6 0.001767280 0.000204927 0.003226879 5 6 -0.004260939 -0.005705991 0.005245821 6 6 -0.000389533 -0.000087127 0.001226199 7 1 0.000243517 -0.000033873 -0.000177868 8 1 -0.001876610 -0.000776459 0.002595825 9 1 0.000884355 -0.002217477 -0.001002284 10 6 -0.004473945 -0.002391313 0.002804326 11 6 0.000297909 0.000789211 -0.000422081 12 1 0.001276506 -0.001218794 0.000947917 13 1 -0.000456276 0.000607865 -0.000216799 14 1 0.000233788 0.000511763 -0.000324526 15 1 -0.000126431 -0.000295149 -0.000171992 16 1 -0.000048343 0.000194281 0.000306255 17 16 0.006240182 -0.001977508 -0.004022977 18 8 0.000919587 0.005231143 -0.003230276 19 8 0.005737914 0.001673165 -0.000949005 ------------------------------------------------------------------- Cartesian Forces: Max 0.015533210 RMS 0.004337650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030412535 RMS 0.004976060 Search for a saddle point. Step number 15 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03562 0.00255 0.00974 0.01313 0.01579 Eigenvalues --- 0.01767 0.01804 0.01965 0.02107 0.02581 Eigenvalues --- 0.02831 0.03941 0.04216 0.04485 0.04648 Eigenvalues --- 0.06651 0.08477 0.08594 0.08662 0.09471 Eigenvalues --- 0.09844 0.10098 0.10629 0.10901 0.11972 Eigenvalues --- 0.13994 0.14386 0.15117 0.16473 0.17167 Eigenvalues --- 0.19283 0.24446 0.25212 0.25919 0.26836 Eigenvalues --- 0.26967 0.27169 0.27590 0.27966 0.28208 Eigenvalues --- 0.30021 0.34614 0.38802 0.39176 0.44754 Eigenvalues --- 0.47287 0.48223 0.68933 0.73572 0.77795 Eigenvalues --- 0.79435 Eigenvectors required to have negative eigenvalues: R6 D1 D11 D4 R19 1 0.53128 0.31076 -0.25135 0.22302 -0.21419 D12 A9 R1 D3 D15 1 -0.20346 -0.18091 -0.17664 0.16992 -0.15354 RFO step: Lambda0=1.827535297D-03 Lambda=-7.29548248D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10871850 RMS(Int)= 0.00330138 Iteration 2 RMS(Cart)= 0.00607346 RMS(Int)= 0.00085763 Iteration 3 RMS(Cart)= 0.00001354 RMS(Int)= 0.00085758 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58790 0.01894 0.00000 0.05277 0.05281 2.64072 R2 2.68910 -0.00450 0.00000 -0.02312 -0.02218 2.66693 R3 2.05029 0.00081 0.00000 -0.00098 -0.00098 2.04931 R4 2.81359 0.00017 0.00000 0.00156 0.00111 2.81469 R5 2.05928 0.00187 0.00000 0.00375 0.00375 2.06303 R6 3.69234 0.01605 0.00000 -0.07947 -0.07947 3.61287 R7 2.79743 0.00599 0.00000 0.01756 0.01679 2.81423 R8 2.53515 -0.00086 0.00000 -0.00401 -0.00401 2.53114 R9 2.80471 0.00292 0.00000 -0.00435 -0.00480 2.79991 R10 2.52778 0.00036 0.00000 0.00276 0.00276 2.53053 R11 2.62065 -0.00497 0.00000 0.00183 0.00264 2.62329 R12 2.05769 0.00013 0.00000 0.00067 0.00067 2.05836 R13 2.06232 -0.00061 0.00000 -0.00294 -0.00294 2.05938 R14 2.04300 0.00009 0.00000 -0.00025 -0.00025 2.04275 R15 2.04395 0.00014 0.00000 0.00071 0.00071 2.04466 R16 2.04034 0.00017 0.00000 0.00005 0.00005 2.04039 R17 2.03956 0.00011 0.00000 0.00034 0.00034 2.03990 R18 2.68902 0.00598 0.00000 0.00867 0.00867 2.69770 R19 2.77595 0.00349 0.00000 0.01663 0.01663 2.79258 A1 2.06097 0.00314 0.00000 0.00621 0.00467 2.06565 A2 2.10928 -0.00076 0.00000 0.00097 0.00164 2.11092 A3 2.08801 -0.00171 0.00000 -0.00080 -0.00048 2.08753 A4 2.12351 -0.00268 0.00000 -0.01555 -0.01835 2.10516 A5 2.12582 -0.00111 0.00000 -0.03478 -0.03442 2.09140 A6 1.65106 0.00355 0.00000 0.01057 0.01061 1.66167 A7 2.01403 0.00306 0.00000 0.03376 0.03262 2.04664 A8 1.53641 0.00576 0.00000 0.05724 0.05770 1.59411 A9 1.70839 -0.00596 0.00000 0.01301 0.01220 1.72059 A10 2.01076 -0.00461 0.00000 -0.01121 -0.01437 1.99639 A11 2.12704 0.00108 0.00000 -0.00273 -0.00176 2.12528 A12 2.13689 0.00375 0.00000 0.01968 0.02094 2.15783 A13 1.97882 0.00459 0.00000 0.03016 0.02819 2.00701 A14 2.16913 -0.00275 0.00000 -0.02060 -0.01966 2.14947 A15 2.13353 -0.00190 0.00000 -0.00895 -0.00802 2.12551 A16 2.04658 0.00202 0.00000 0.01091 0.00977 2.05635 A17 2.02112 0.00109 0.00000 0.01120 0.01161 2.03274 A18 2.14074 -0.00311 0.00000 -0.02193 -0.02121 2.11953 A19 2.09323 -0.00163 0.00000 -0.01057 -0.01099 2.08225 A20 2.07079 0.00127 0.00000 0.01627 0.01645 2.08724 A21 2.11141 0.00050 0.00000 -0.00578 -0.00563 2.10578 A22 2.15377 0.00016 0.00000 0.00125 0.00124 2.15502 A23 2.15320 -0.00039 0.00000 -0.00240 -0.00240 2.15079 A24 1.97620 0.00023 0.00000 0.00116 0.00116 1.97737 A25 2.15037 0.00041 0.00000 0.00203 0.00202 2.15239 A26 2.15851 -0.00054 0.00000 -0.00234 -0.00235 2.15616 A27 1.97431 0.00013 0.00000 0.00034 0.00033 1.97464 A28 2.26646 -0.00078 0.00000 0.00217 0.00217 2.26864 A29 2.01824 0.03041 0.00000 0.05439 0.05439 2.07263 D1 -0.40932 -0.00141 0.00000 -0.09156 -0.09183 -0.50115 D2 2.95476 0.00229 0.00000 -0.00402 -0.00618 2.94857 D3 1.17057 0.00734 0.00000 -0.01894 -0.01971 1.15086 D4 2.97111 -0.00432 0.00000 -0.12151 -0.12117 2.84995 D5 0.05201 -0.00062 0.00000 -0.03396 -0.03552 0.01649 D6 -1.73218 0.00443 0.00000 -0.04889 -0.04905 -1.78123 D7 0.08426 0.00029 0.00000 0.00439 0.00386 0.08811 D8 -2.92521 -0.00098 0.00000 0.00551 0.00571 -2.91950 D9 2.99001 0.00329 0.00000 0.03419 0.03308 3.02308 D10 -0.01946 0.00202 0.00000 0.03531 0.03493 0.01548 D11 0.13558 0.00196 0.00000 0.15719 0.15622 0.29180 D12 3.14068 0.00399 0.00000 0.20466 0.20373 -2.93878 D13 3.06806 -0.00197 0.00000 0.06709 0.06485 3.13291 D14 -0.21003 0.00006 0.00000 0.11457 0.11236 -0.09767 D15 -1.50832 -0.00574 0.00000 0.10968 0.10977 -1.39855 D16 1.49677 -0.00371 0.00000 0.15715 0.15728 1.65405 D17 -1.18739 -0.00210 0.00000 0.00667 0.00712 -1.18027 D18 0.93522 -0.00434 0.00000 -0.00464 -0.00524 0.92998 D19 2.94879 -0.00063 0.00000 0.03765 0.03779 2.98659 D20 0.41929 -0.00346 0.00000 -0.13625 -0.13701 0.28228 D21 -2.66067 -0.00236 0.00000 -0.14702 -0.14706 -2.80773 D22 -2.58496 -0.00526 0.00000 -0.18206 -0.18348 -2.76844 D23 0.61827 -0.00416 0.00000 -0.19283 -0.19354 0.42473 D24 0.09903 -0.00100 0.00000 -0.04088 -0.04122 0.05780 D25 -3.04772 -0.00088 0.00000 -0.03963 -0.03997 -3.08769 D26 3.09423 0.00051 0.00000 0.00746 0.00780 3.10202 D27 -0.05252 0.00062 0.00000 0.00871 0.00905 -0.04347 D28 -0.74113 -0.00030 0.00000 0.05175 0.05262 -0.68850 D29 2.79461 0.00046 0.00000 0.05654 0.05723 2.85183 D30 2.34026 -0.00142 0.00000 0.06177 0.06203 2.40229 D31 -0.40719 -0.00066 0.00000 0.06656 0.06664 -0.34056 D32 3.11748 0.00003 0.00000 0.01359 0.01306 3.13054 D33 -0.01954 -0.00041 0.00000 0.00676 0.00623 -0.01331 D34 0.04278 0.00101 0.00000 0.00064 0.00117 0.04395 D35 -3.09423 0.00058 0.00000 -0.00619 -0.00567 -3.09990 D36 0.49953 -0.00088 0.00000 0.00950 0.01013 0.50965 D37 -2.77732 0.00048 0.00000 0.01004 0.00994 -2.76738 D38 -3.06522 -0.00056 0.00000 0.01308 0.01370 -3.05152 D39 -0.05889 0.00080 0.00000 0.01362 0.01352 -0.04537 D40 -1.75786 -0.00346 0.00000 -0.00444 -0.00444 -1.76230 Item Value Threshold Converged? Maximum Force 0.030413 0.000450 NO RMS Force 0.004976 0.000300 NO Maximum Displacement 0.450379 0.001800 NO RMS Displacement 0.109247 0.001200 NO Predicted change in Energy=-3.604712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397103 0.812462 0.126149 2 6 0 -1.030531 1.192748 -1.059978 3 6 0 -1.638572 2.545719 -1.195187 4 6 0 -1.180788 3.530195 -0.175859 5 6 0 0.049439 3.147516 0.555840 6 6 0 0.199655 1.816076 0.918829 7 1 0 -2.745651 2.149466 -2.977625 8 1 0 -0.192634 -0.230959 0.339432 9 1 0 -1.339761 0.431395 -1.778685 10 6 0 -2.443405 2.858030 -2.219273 11 6 0 -1.852964 4.651844 0.112707 12 1 0 0.562444 3.944208 1.093006 13 1 0 0.871829 1.533434 1.728712 14 1 0 -1.528749 5.362510 0.858124 15 1 0 -2.771534 4.939153 -0.376103 16 1 0 -2.858732 3.846139 -2.367061 17 16 0 1.263092 2.973137 -1.415778 18 8 0 1.256371 4.316489 -1.898775 19 8 0 0.568352 1.775151 -1.931500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397407 0.000000 3 C 2.508257 1.489471 0.000000 4 C 2.844546 2.503578 1.489225 0.000000 5 C 2.415887 2.756505 2.505521 1.481649 0.000000 6 C 1.411276 2.411964 2.894913 2.458083 1.388185 7 H 4.115418 2.744871 2.135351 3.493580 4.614543 8 H 1.084447 2.165031 3.486507 3.922786 3.394042 9 H 2.159215 1.091706 2.213622 3.492404 3.841510 10 C 3.724608 2.472517 1.339420 2.494304 3.741567 11 C 4.106161 3.743919 2.488436 1.339099 2.465462 12 H 3.415168 3.839719 3.469304 2.195514 1.089238 13 H 2.167532 3.392909 3.984472 3.439139 2.158058 14 H 4.745455 4.616736 3.487472 2.132505 2.736467 15 H 4.787458 4.187401 2.771828 2.134417 3.469347 16 H 4.634534 3.477250 2.133816 2.777892 4.181971 17 S 3.130863 2.925249 2.941258 2.796473 2.321776 18 O 4.371784 3.961219 3.465741 3.086493 2.974613 19 O 2.468358 1.911849 2.450804 3.036765 2.887822 6 7 8 9 10 6 C 0.000000 7 H 4.895746 0.000000 8 H 2.163317 4.815307 0.000000 9 H 3.400548 2.523044 2.498206 0.000000 10 C 4.233098 1.080978 4.599434 2.701981 0.000000 11 C 3.592306 4.075406 5.162350 4.653271 3.000753 12 H 2.165849 5.543882 4.309296 4.919843 4.602836 13 H 1.089777 5.967852 2.485208 4.290391 5.322773 14 H 3.945664 5.149512 5.774179 5.595031 4.071780 15 H 4.500936 3.814569 5.821750 4.933264 2.799289 16 H 4.926659 1.806731 5.572783 3.783376 1.081988 17 S 2.814264 4.380390 3.932700 3.656091 3.794334 18 O 3.912494 4.677187 5.271477 4.674214 3.989757 19 O 2.874367 3.495297 3.124213 2.338788 3.213428 11 12 13 14 15 11 C 0.000000 12 H 2.701097 0.000000 13 H 4.445272 2.512305 0.000000 14 H 1.079726 2.537684 4.602447 0.000000 15 H 1.079469 3.776719 5.413249 1.801961 0.000000 16 H 2.794634 4.866839 6.003420 3.803952 2.272927 17 S 3.855402 2.779907 3.480467 4.321355 4.606989 18 O 3.718398 3.093685 4.588239 4.056051 4.350892 19 O 4.279826 3.721892 3.680717 5.004895 4.856439 16 17 18 19 16 H 0.000000 17 S 4.319318 0.000000 18 O 4.168285 1.427559 0.000000 19 O 4.027854 1.477770 2.633028 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 0.148554 -2.116794 0.436612 2 6 0 -0.413507 -1.533361 -0.702001 3 6 0 -1.247288 -0.304082 -0.591518 4 6 0 -1.095730 0.427938 0.696491 5 6 0 0.098356 0.056263 1.491036 6 6 0 0.456608 -1.284219 1.533709 7 1 0 -2.061168 -0.371260 -2.564539 8 1 0 0.521664 -3.134810 0.415218 9 1 0 -0.494487 -2.111321 -1.624621 10 6 0 -1.981339 0.144767 -1.618042 11 6 0 -1.994244 1.313374 1.145780 12 1 0 0.391173 0.748002 2.279829 13 1 0 1.078669 -1.667600 2.342210 14 1 0 -1.891971 1.838257 2.083781 15 1 0 -2.892329 1.576906 0.607962 16 1 0 -2.556927 1.060157 -1.579885 17 16 0 1.528513 0.607652 -0.252886 18 8 0 1.321033 2.013814 -0.385497 19 8 0 1.131556 -0.499324 -1.147777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586831 1.1076745 0.9856755 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 350.1388822259 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993676 0.049702 -0.051589 0.086462 Ang= 12.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.112280910820E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-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 0.002325341 0.001862901 -0.001518598 2 6 -0.001160860 -0.000711786 0.003880275 3 6 0.004520268 -0.000043731 0.000147126 4 6 -0.000597119 -0.000437767 -0.000772412 5 6 -0.000403976 -0.000694697 -0.001691563 6 6 -0.000869045 -0.000634890 -0.001590747 7 1 0.000021552 0.000010689 -0.000018424 8 1 -0.001681505 -0.000492209 0.000003339 9 1 0.001233381 0.001038054 -0.001514703 10 6 -0.002522132 -0.001092767 0.001663508 11 6 0.000347093 0.000971841 -0.000438018 12 1 -0.000166409 -0.000288432 0.000452107 13 1 -0.000518229 -0.000235722 0.000476958 14 1 0.000061808 0.000140561 -0.000138104 15 1 -0.000067554 0.000081441 0.000131901 16 1 0.000019047 -0.000001755 -0.000157944 17 16 -0.000999707 -0.001065928 0.000683230 18 8 -0.000030110 0.000130843 -0.000381999 19 8 0.000488157 0.001463352 0.000784068 ------------------------------------------------------------------- Cartesian Forces: Max 0.004520268 RMS 0.001207862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003006797 RMS 0.000801961 Search for a saddle point. Step number 16 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03751 0.00162 0.00960 0.01313 0.01570 Eigenvalues --- 0.01770 0.01816 0.01964 0.02146 0.02600 Eigenvalues --- 0.02860 0.04068 0.04279 0.04493 0.04661 Eigenvalues --- 0.06705 0.08498 0.08620 0.08698 0.09471 Eigenvalues --- 0.09885 0.10128 0.10630 0.10903 0.12050 Eigenvalues --- 0.14108 0.14462 0.15455 0.16499 0.17257 Eigenvalues --- 0.19367 0.24529 0.25302 0.25996 0.26837 Eigenvalues --- 0.26970 0.27241 0.27701 0.27969 0.28268 Eigenvalues --- 0.30258 0.34754 0.38927 0.39387 0.44843 Eigenvalues --- 0.47580 0.48236 0.69110 0.73975 0.77823 Eigenvalues --- 0.79452 Eigenvectors required to have negative eigenvalues: R6 D1 D11 D4 D12 1 -0.52694 -0.30686 0.25457 -0.22941 0.21628 R19 A9 R1 D3 D15 1 0.21217 0.17550 0.17162 -0.17129 0.16141 RFO step: Lambda0=1.426193036D-05 Lambda=-3.09027109D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14851681 RMS(Int)= 0.01241453 Iteration 2 RMS(Cart)= 0.01914204 RMS(Int)= 0.00100851 Iteration 3 RMS(Cart)= 0.00025066 RMS(Int)= 0.00099825 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00099825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64072 -0.00301 0.00000 -0.03015 -0.02974 2.61097 R2 2.66693 -0.00209 0.00000 0.00406 0.00448 2.67140 R3 2.04931 0.00016 0.00000 0.00128 0.00128 2.05058 R4 2.81469 -0.00162 0.00000 -0.00665 -0.00663 2.80806 R5 2.06303 -0.00008 0.00000 -0.00177 -0.00177 2.06126 R6 3.61287 -0.00079 0.00000 0.07880 0.07880 3.69167 R7 2.81423 -0.00178 0.00000 -0.01779 -0.01821 2.79602 R8 2.53114 0.00010 0.00000 0.00400 0.00400 2.53514 R9 2.79991 -0.00068 0.00000 -0.00303 -0.00340 2.79651 R10 2.53053 0.00073 0.00000 0.00343 0.00343 2.53396 R11 2.62329 0.00004 0.00000 -0.00533 -0.00532 2.61797 R12 2.05836 -0.00007 0.00000 0.00262 0.00262 2.06098 R13 2.05938 0.00010 0.00000 0.00373 0.00373 2.06311 R14 2.04275 0.00000 0.00000 -0.00040 -0.00040 2.04235 R15 2.04466 0.00001 0.00000 -0.00132 -0.00132 2.04334 R16 2.04039 0.00002 0.00000 0.00058 0.00058 2.04096 R17 2.03990 0.00002 0.00000 -0.00004 -0.00004 2.03986 R18 2.69770 0.00025 0.00000 -0.00293 -0.00293 2.69477 R19 2.79258 -0.00114 0.00000 -0.02917 -0.02917 2.76341 A1 2.06565 -0.00058 0.00000 -0.01315 -0.01461 2.05104 A2 2.11092 -0.00048 0.00000 -0.01156 -0.01297 2.09796 A3 2.08753 0.00114 0.00000 0.04216 0.04116 2.12869 A4 2.10516 0.00084 0.00000 -0.00420 -0.00523 2.09993 A5 2.09140 0.00025 0.00000 0.06175 0.06184 2.15324 A6 1.66167 -0.00033 0.00000 0.01866 0.01934 1.68101 A7 2.04664 -0.00090 0.00000 -0.04047 -0.04127 2.00537 A8 1.59411 -0.00086 0.00000 -0.01009 -0.01120 1.58291 A9 1.72059 0.00054 0.00000 -0.06920 -0.06975 1.65083 A10 1.99639 0.00078 0.00000 0.03940 0.03538 2.03177 A11 2.12528 -0.00085 0.00000 -0.02794 -0.02802 2.09726 A12 2.15783 0.00011 0.00000 -0.00361 -0.00369 2.15414 A13 2.00701 -0.00154 0.00000 -0.01402 -0.01733 1.98968 A14 2.14947 0.00112 0.00000 0.01897 0.02063 2.17010 A15 2.12551 0.00043 0.00000 -0.00441 -0.00281 2.12270 A16 2.05635 0.00044 0.00000 0.02517 0.02268 2.07903 A17 2.03274 -0.00018 0.00000 -0.01116 -0.00962 2.02311 A18 2.11953 -0.00037 0.00000 -0.01800 -0.01721 2.10232 A19 2.08225 0.00004 0.00000 0.01426 0.01367 2.09591 A20 2.08724 -0.00028 0.00000 -0.01528 -0.01488 2.07236 A21 2.10578 0.00022 0.00000 0.00123 0.00155 2.10733 A22 2.15502 -0.00008 0.00000 0.00006 0.00003 2.15505 A23 2.15079 0.00016 0.00000 0.00579 0.00576 2.15656 A24 1.97737 -0.00009 0.00000 -0.00580 -0.00583 1.97153 A25 2.15239 -0.00002 0.00000 -0.00132 -0.00132 2.15107 A26 2.15616 0.00016 0.00000 0.00441 0.00441 2.16056 A27 1.97464 -0.00014 0.00000 -0.00311 -0.00311 1.97153 A28 2.26864 -0.00072 0.00000 -0.00009 -0.00009 2.26855 A29 2.07263 -0.00192 0.00000 -0.00136 -0.00136 2.07127 D1 -0.50115 0.00016 0.00000 0.01801 0.01958 -0.48157 D2 2.94857 -0.00044 0.00000 -0.03913 -0.03962 2.90896 D3 1.15086 -0.00093 0.00000 0.01684 0.01728 1.16813 D4 2.84995 -0.00040 0.00000 -0.08166 -0.07959 2.77035 D5 0.01649 -0.00100 0.00000 -0.13880 -0.13879 -0.12231 D6 -1.78123 -0.00149 0.00000 -0.08284 -0.08190 -1.86313 D7 0.08811 -0.00064 0.00000 -0.07316 -0.07350 0.01461 D8 -2.91950 -0.00046 0.00000 -0.07498 -0.07642 -2.99592 D9 3.02308 -0.00029 0.00000 0.01863 0.02072 3.04380 D10 0.01548 -0.00010 0.00000 0.01681 0.01780 0.03327 D11 0.29180 0.00044 0.00000 0.11145 0.11251 0.40431 D12 -2.93878 0.00087 0.00000 0.20619 0.20693 -2.73185 D13 3.13291 0.00121 0.00000 0.18451 0.18417 -2.96610 D14 -0.09767 0.00164 0.00000 0.27925 0.27859 0.18092 D15 -1.39855 0.00126 0.00000 0.09613 0.09716 -1.30139 D16 1.65405 0.00168 0.00000 0.19087 0.19158 1.84563 D17 -1.18027 -0.00025 0.00000 0.06941 0.06966 -1.11061 D18 0.92998 0.00047 0.00000 0.06549 0.06451 0.99449 D19 2.98659 -0.00055 0.00000 0.01515 0.01588 3.00246 D20 0.28228 -0.00049 0.00000 -0.17099 -0.17064 0.11164 D21 -2.80773 -0.00050 0.00000 -0.18249 -0.18247 -2.99020 D22 -2.76844 -0.00087 0.00000 -0.26639 -0.26714 -3.03558 D23 0.42473 -0.00088 0.00000 -0.27790 -0.27897 0.14576 D24 0.05780 -0.00027 0.00000 -0.06125 -0.06000 -0.00219 D25 -3.08769 -0.00016 0.00000 -0.04636 -0.04511 -3.13281 D26 3.10202 0.00022 0.00000 0.04445 0.04321 -3.13796 D27 -0.04347 0.00033 0.00000 0.05934 0.05809 0.01462 D28 -0.68850 0.00030 0.00000 0.12514 0.12413 -0.56438 D29 2.85183 0.00067 0.00000 0.13964 0.13887 2.99071 D30 2.40229 0.00033 0.00000 0.13724 0.13638 2.53867 D31 -0.34056 0.00070 0.00000 0.15174 0.15113 -0.18943 D32 3.13054 0.00015 0.00000 0.00485 0.00500 3.13554 D33 -0.01331 0.00005 0.00000 -0.00177 -0.00163 -0.01493 D34 0.04395 0.00019 0.00000 -0.00721 -0.00736 0.03660 D35 -3.09990 0.00010 0.00000 -0.01383 -0.01398 -3.11388 D36 0.50965 0.00074 0.00000 0.01435 0.01301 0.52267 D37 -2.76738 0.00051 0.00000 0.01491 0.01473 -2.75265 D38 -3.05152 0.00041 0.00000 0.00143 -0.00002 -3.05153 D39 -0.04537 0.00018 0.00000 0.00199 0.00170 -0.04367 D40 -1.76230 -0.00036 0.00000 -0.11768 -0.11768 -1.87998 Item Value Threshold Converged? Maximum Force 0.003007 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.458294 0.001800 NO RMS Displacement 0.162704 0.001200 NO Predicted change in Energy=-2.462563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363041 0.776435 0.057478 2 6 0 -0.974592 1.190433 -1.110261 3 6 0 -1.628540 2.522781 -1.182930 4 6 0 -1.158257 3.540311 -0.217189 5 6 0 0.009374 3.113836 0.585749 6 6 0 0.147053 1.775813 0.917386 7 1 0 -2.941100 2.007562 -2.788844 8 1 0 -0.194950 -0.279780 0.240902 9 1 0 -1.211785 0.516851 -1.934767 10 6 0 -2.594689 2.751173 -2.085213 11 6 0 -1.743865 4.731750 -0.028540 12 1 0 0.472781 3.886258 1.200631 13 1 0 0.753295 1.472507 1.773189 14 1 0 -1.388520 5.459719 0.685782 15 1 0 -2.611095 5.067907 -0.576370 16 1 0 -3.101251 3.700561 -2.191264 17 16 0 1.309326 3.043547 -1.324828 18 8 0 1.375542 4.408912 -1.730909 19 8 0 0.635067 1.908138 -1.953027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381667 0.000000 3 C 2.487935 1.485961 0.000000 4 C 2.889087 2.520563 1.479590 0.000000 5 C 2.425120 2.746656 2.482002 1.479849 0.000000 6 C 1.413646 2.390002 2.849915 2.470739 1.385368 7 H 4.032817 2.711548 2.137107 3.484431 4.617036 8 H 1.085122 2.143598 3.454971 3.966221 3.417207 9 H 2.181006 1.090772 2.182361 3.477679 3.819498 10 C 3.670282 2.451766 1.341538 2.485073 3.747894 11 C 4.190297 3.781907 2.495086 1.340914 2.463502 12 H 3.417074 3.834395 3.457742 2.188648 1.090624 13 H 2.162033 3.373343 3.938889 3.448399 2.158100 14 H 4.835237 4.650151 3.489312 2.133660 2.732632 15 H 4.885923 4.242403 2.794816 2.138527 3.469261 16 H 4.594034 3.462946 2.138407 2.774505 4.210943 17 S 3.138053 2.948958 2.987037 2.750019 2.311952 18 O 4.406346 4.033229 3.589189 3.076679 2.985053 19 O 2.513782 1.953550 2.468755 2.982136 2.879338 6 7 8 9 10 6 C 0.000000 7 H 4.829756 0.000000 8 H 2.190904 4.685364 0.000000 9 H 3.400912 2.437662 2.530239 0.000000 10 C 4.181397 1.080766 4.511789 2.631968 0.000000 11 C 3.634269 4.058799 5.252349 4.656413 2.979343 12 H 2.154137 5.576737 4.326987 4.901162 4.636223 13 H 1.091752 5.894657 2.513480 4.303923 5.266047 14 H 3.997848 5.138183 5.879148 5.597361 4.058260 15 H 4.547150 3.790733 5.924817 4.951305 2.764802 16 H 4.890792 1.802498 5.495920 3.711049 1.081291 17 S 2.825872 4.613321 3.969743 3.621080 3.988108 18 O 3.931395 5.051644 5.323375 4.678030 4.316986 19 O 2.914608 3.673887 3.207685 2.312331 3.340585 11 12 13 14 15 11 C 0.000000 12 H 2.671936 0.000000 13 H 4.483827 2.496538 0.000000 14 H 1.080031 2.491042 4.654856 0.000000 15 H 1.079448 3.750243 5.455864 1.800343 0.000000 16 H 2.753765 4.930836 5.961430 3.782258 2.172043 17 S 3.721877 2.790684 3.517819 4.142320 4.475257 18 O 3.568331 3.111603 4.613932 3.818983 4.202441 19 O 4.163623 3.726239 3.753457 4.865382 4.734648 16 17 18 19 16 H 0.000000 17 S 4.542639 0.000000 18 O 4.555806 1.426011 0.000000 19 O 4.150857 1.462331 2.617539 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 -0.271377 -2.082030 0.585647 2 6 0 -0.795487 -1.467889 -0.535577 3 6 0 -1.359594 -0.096163 -0.444857 4 6 0 -0.875771 0.741731 0.674534 5 6 0 0.220341 0.127380 1.456239 6 6 0 0.256359 -1.250097 1.599440 7 1 0 -2.618733 -0.290104 -2.160719 8 1 0 -0.179749 -3.162609 0.623649 9 1 0 -1.032477 -2.001920 -1.456679 10 6 0 -2.262328 0.322337 -1.344663 11 6 0 -1.393925 1.933116 1.006454 12 1 0 0.699684 0.772499 2.193472 13 1 0 0.798006 -1.711081 2.427713 14 1 0 -1.030144 2.527994 1.831226 15 1 0 -2.209279 2.401818 0.476621 16 1 0 -2.701982 1.310167 -1.335370 17 16 0 1.608667 0.233589 -0.389402 18 8 0 1.781381 1.634254 -0.593889 19 8 0 0.896956 -0.753565 -1.200209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2794112 1.1034802 0.9529576 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 349.7312216563 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991302 0.047858 -0.044021 0.114419 Ang= 15.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.103668284889E-01 A.U. after 16 cycles NFock= 15 Conv=0.69D-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 -0.002449761 -0.002188814 0.002285774 2 6 -0.004570167 0.003916451 -0.006676308 3 6 -0.007022580 0.000749796 -0.003974291 4 6 0.003092992 0.000304138 0.001920742 5 6 -0.001905055 -0.000075124 0.005473638 6 6 0.002620274 -0.001830246 0.001604529 7 1 0.000064835 0.000068940 -0.000164029 8 1 0.002694742 0.000993222 0.001409240 9 1 0.001066265 -0.003794299 0.001767411 10 6 -0.000326379 0.000047164 -0.000516077 11 6 0.000543185 -0.000159213 -0.000588079 12 1 0.001048235 0.000050750 -0.000210287 13 1 0.000130723 0.000658953 -0.000370745 14 1 0.000062604 -0.000019211 -0.000031186 15 1 -0.000041895 -0.000232585 -0.000073953 16 1 -0.000169564 0.000004851 0.000380715 17 16 0.003724596 0.003452975 -0.001478494 18 8 0.000198161 0.000862717 0.000347856 19 8 0.001238787 -0.002810463 -0.001106456 ------------------------------------------------------------------- Cartesian Forces: Max 0.007022580 RMS 0.002269979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008863827 RMS 0.002053238 Search for a saddle point. Step number 17 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 10 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04096 0.00211 0.01040 0.01333 0.01640 Eigenvalues --- 0.01779 0.01817 0.01935 0.01987 0.02447 Eigenvalues --- 0.02762 0.04098 0.04463 0.04626 0.05172 Eigenvalues --- 0.06709 0.08491 0.08607 0.08679 0.09480 Eigenvalues --- 0.09925 0.10338 0.10630 0.10906 0.12077 Eigenvalues --- 0.14171 0.14493 0.15744 0.16504 0.17250 Eigenvalues --- 0.19419 0.24567 0.25283 0.26005 0.26837 Eigenvalues --- 0.26970 0.27232 0.27729 0.27971 0.28274 Eigenvalues --- 0.30492 0.34782 0.38968 0.39624 0.44891 Eigenvalues --- 0.47754 0.48289 0.69335 0.74196 0.77857 Eigenvalues --- 0.79475 Eigenvectors required to have negative eigenvalues: R6 D1 D4 D11 R19 1 -0.51405 -0.29555 -0.23242 0.22219 0.21924 D12 D28 A9 D3 R1 1 0.18861 -0.18290 0.17353 -0.17253 0.16228 RFO step: Lambda0=2.197434719D-04 Lambda=-2.06764801D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06483693 RMS(Int)= 0.00123715 Iteration 2 RMS(Cart)= 0.00227375 RMS(Int)= 0.00052145 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00052145 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61097 0.00673 0.00000 0.02175 0.02188 2.63286 R2 2.67140 0.00047 0.00000 -0.00401 -0.00351 2.66789 R3 2.05058 -0.00031 0.00000 -0.00149 -0.00149 2.04909 R4 2.80806 0.00293 0.00000 0.00168 0.00146 2.80952 R5 2.06126 0.00078 0.00000 0.00094 0.00094 2.06220 R6 3.69167 0.00577 0.00000 -0.04729 -0.04729 3.64438 R7 2.79602 0.00538 0.00000 0.01726 0.01677 2.81279 R8 2.53514 0.00053 0.00000 -0.00233 -0.00233 2.53281 R9 2.79651 0.00231 0.00000 0.00184 0.00164 2.79815 R10 2.53396 -0.00071 0.00000 0.00102 0.00102 2.53498 R11 2.61797 -0.00093 0.00000 -0.00138 -0.00104 2.61693 R12 2.06098 0.00036 0.00000 0.00009 0.00009 2.06107 R13 2.06311 -0.00040 0.00000 -0.00223 -0.00223 2.06088 R14 2.04235 0.00004 0.00000 -0.00028 -0.00028 2.04207 R15 2.04334 0.00005 0.00000 0.00023 0.00023 2.04357 R16 2.04096 -0.00001 0.00000 0.00005 0.00005 2.04101 R17 2.03986 0.00000 0.00000 0.00012 0.00012 2.03998 R18 2.69477 0.00074 0.00000 -0.00139 -0.00139 2.69339 R19 2.76341 0.00467 0.00000 0.01658 0.01658 2.77998 A1 2.05104 0.00265 0.00000 0.01110 0.01017 2.06121 A2 2.09796 0.00133 0.00000 0.02416 0.02386 2.12182 A3 2.12869 -0.00401 0.00000 -0.04065 -0.04077 2.08792 A4 2.09993 -0.00091 0.00000 -0.01118 -0.01175 2.08818 A5 2.15324 -0.00295 0.00000 -0.05554 -0.05519 2.09806 A6 1.68101 0.00055 0.00000 -0.00622 -0.00633 1.67467 A7 2.00537 0.00360 0.00000 0.05765 0.05702 2.06239 A8 1.58291 0.00216 0.00000 0.03537 0.03519 1.61809 A9 1.65083 -0.00137 0.00000 0.01461 0.01347 1.66431 A10 2.03177 -0.00400 0.00000 -0.02275 -0.02384 2.00792 A11 2.09726 0.00234 0.00000 0.00992 0.01046 2.10772 A12 2.15414 0.00166 0.00000 0.01280 0.01333 2.16748 A13 1.98968 0.00375 0.00000 0.02755 0.02650 2.01619 A14 2.17010 -0.00230 0.00000 -0.01988 -0.01943 2.15067 A15 2.12270 -0.00146 0.00000 -0.00709 -0.00663 2.11607 A16 2.07903 -0.00004 0.00000 0.00537 0.00451 2.08354 A17 2.02311 0.00077 0.00000 0.00395 0.00392 2.02703 A18 2.10232 -0.00026 0.00000 0.00251 0.00288 2.10519 A19 2.09591 -0.00105 0.00000 -0.00548 -0.00573 2.09019 A20 2.07236 0.00115 0.00000 0.01071 0.01076 2.08312 A21 2.10733 -0.00007 0.00000 -0.00448 -0.00435 2.10298 A22 2.15505 0.00022 0.00000 0.00029 0.00029 2.15533 A23 2.15656 -0.00030 0.00000 -0.00151 -0.00151 2.15505 A24 1.97153 0.00009 0.00000 0.00127 0.00126 1.97280 A25 2.15107 0.00009 0.00000 0.00031 0.00031 2.15138 A26 2.16056 -0.00029 0.00000 -0.00087 -0.00087 2.15969 A27 1.97153 0.00020 0.00000 0.00057 0.00057 1.97209 A28 2.26855 0.00154 0.00000 0.01874 0.01874 2.28729 A29 2.07127 0.00886 0.00000 0.02035 0.02035 2.09162 D1 -0.48157 -0.00079 0.00000 -0.05209 -0.05246 -0.53402 D2 2.90896 -0.00004 0.00000 -0.01518 -0.01696 2.89200 D3 1.16813 0.00192 0.00000 -0.01620 -0.01709 1.15105 D4 2.77035 -0.00018 0.00000 0.00442 0.00535 2.77570 D5 -0.12231 0.00058 0.00000 0.04133 0.04084 -0.08146 D6 -1.86313 0.00254 0.00000 0.04031 0.04072 -1.82241 D7 0.01461 0.00042 0.00000 0.02747 0.02694 0.04155 D8 -2.99592 0.00016 0.00000 0.02134 0.02123 -2.97469 D9 3.04380 0.00016 0.00000 -0.02566 -0.02542 3.01838 D10 0.03327 -0.00010 0.00000 -0.03179 -0.03113 0.00214 D11 0.40431 0.00016 0.00000 0.08133 0.08084 0.48515 D12 -2.73185 0.00029 0.00000 0.08741 0.08716 -2.64468 D13 -2.96610 -0.00137 0.00000 0.03276 0.03100 -2.93511 D14 0.18092 -0.00125 0.00000 0.03885 0.03732 0.21825 D15 -1.30139 -0.00167 0.00000 0.06865 0.06884 -1.23255 D16 1.84563 -0.00155 0.00000 0.07474 0.07517 1.92080 D17 -1.11061 -0.00131 0.00000 -0.00228 -0.00208 -1.11269 D18 0.99449 -0.00189 0.00000 -0.00926 -0.00958 0.98492 D19 3.00246 0.00186 0.00000 0.05273 0.05285 3.05531 D20 0.11164 -0.00137 0.00000 -0.08978 -0.09016 0.02148 D21 -2.99020 -0.00100 0.00000 -0.10607 -0.10602 -3.09622 D22 -3.03558 -0.00150 0.00000 -0.09610 -0.09675 -3.13233 D23 0.14576 -0.00112 0.00000 -0.11239 -0.11261 0.03315 D24 -0.00219 -0.00022 0.00000 -0.01493 -0.01513 -0.01733 D25 -3.13281 -0.00039 0.00000 -0.02075 -0.02095 3.12943 D26 -3.13796 -0.00007 0.00000 -0.00828 -0.00808 3.13715 D27 0.01462 -0.00024 0.00000 -0.01410 -0.01390 0.00072 D28 -0.56438 0.00073 0.00000 0.06947 0.07005 -0.49433 D29 2.99071 -0.00037 0.00000 0.03944 0.04005 3.03075 D30 2.53867 0.00035 0.00000 0.08491 0.08522 2.62389 D31 -0.18943 -0.00076 0.00000 0.05488 0.05521 -0.13422 D32 3.13554 -0.00010 0.00000 0.00615 0.00577 3.14131 D33 -0.01493 -0.00009 0.00000 0.00749 0.00711 -0.00782 D34 0.03660 0.00019 0.00000 -0.01204 -0.01166 0.02494 D35 -3.11388 0.00020 0.00000 -0.01070 -0.01031 -3.12420 D36 0.52267 -0.00134 0.00000 -0.04312 -0.04229 0.48038 D37 -2.75265 -0.00099 0.00000 -0.03572 -0.03537 -2.78802 D38 -3.05153 0.00007 0.00000 -0.01131 -0.01065 -3.06218 D39 -0.04367 0.00042 0.00000 -0.00391 -0.00372 -0.04739 D40 -1.87998 0.00039 0.00000 0.01394 0.01394 -1.86604 Item Value Threshold Converged? Maximum Force 0.008864 0.000450 NO RMS Force 0.002053 0.000300 NO Maximum Displacement 0.212969 0.001800 NO RMS Displacement 0.065323 0.001200 NO Predicted change in Energy=-1.035736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368380 0.776846 0.031950 2 6 0 -0.958165 1.206672 -1.154869 3 6 0 -1.655457 2.519091 -1.196287 4 6 0 -1.150493 3.531717 -0.229265 5 6 0 -0.011927 3.098026 0.612225 6 6 0 0.135045 1.755105 0.916661 7 1 0 -3.024486 1.987787 -2.747437 8 1 0 -0.153052 -0.270515 0.212084 9 1 0 -1.146540 0.497561 -1.962672 10 6 0 -2.669475 2.730107 -2.046965 11 6 0 -1.692466 4.751089 -0.091785 12 1 0 0.435404 3.863750 1.247147 13 1 0 0.737297 1.444054 1.770994 14 1 0 -1.326755 5.486269 0.609844 15 1 0 -2.531925 5.103042 -0.672116 16 1 0 -3.213949 3.662555 -2.106437 17 16 0 1.325030 3.071716 -1.278973 18 8 0 1.408627 4.445093 -1.650813 19 8 0 0.652423 1.934746 -1.926311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393247 0.000000 3 C 2.490090 1.486732 0.000000 4 C 2.875630 2.509893 1.488466 0.000000 5 C 2.419020 2.755941 2.511389 1.480718 0.000000 6 C 1.411786 2.405644 2.872998 2.474289 1.384818 7 H 4.030666 2.723251 2.136022 3.498108 4.647093 8 H 1.084333 2.167683 3.467366 3.955584 3.395158 9 H 2.159179 1.091270 2.221019 3.494398 3.831431 10 C 3.664990 2.458713 1.340303 2.500783 3.777462 11 C 4.190838 3.772564 2.490605 1.341456 2.460175 12 H 3.413465 3.843407 3.485710 2.192056 1.090670 13 H 2.166094 3.389929 3.960522 3.452988 2.153998 14 H 4.840569 4.643815 3.489169 2.134349 2.726258 15 H 4.888006 4.229830 2.778445 2.138582 3.466989 16 H 4.582280 3.467767 2.136536 2.792624 4.238251 17 S 3.138883 2.950723 3.032414 2.727948 2.316199 18 O 4.409703 4.041662 3.647559 3.066618 2.992307 19 O 2.493503 1.928524 2.490121 2.946317 2.870322 6 7 8 9 10 6 C 0.000000 7 H 4.843799 0.000000 8 H 2.163923 4.701471 0.000000 9 H 3.393293 2.522561 2.511279 0.000000 10 C 4.195121 1.080617 4.520997 2.703830 0.000000 11 C 3.651395 4.057413 5.261049 4.678756 2.976851 12 H 2.155416 5.607742 4.302299 4.912913 4.666540 13 H 1.090571 5.904480 2.482472 4.287769 5.276063 14 H 4.019028 5.137412 5.888663 5.615829 4.056841 15 H 4.565701 3.775498 5.942723 4.979486 2.745897 16 H 4.898291 1.803226 5.496697 3.783126 1.081411 17 S 2.823179 4.716946 3.946959 3.633508 4.081982 18 O 3.930645 5.185887 5.305298 4.712658 4.441736 19 O 2.895244 3.767854 3.175641 2.302844 3.417917 11 12 13 14 15 11 C 0.000000 12 H 2.666073 0.000000 13 H 4.506682 2.494090 0.000000 14 H 1.080054 2.478695 4.684879 0.000000 15 H 1.079512 3.744925 5.481313 1.800755 0.000000 16 H 2.749298 4.960321 5.963940 3.776986 2.144163 17 S 3.651711 2.792854 3.506710 4.053352 4.401211 18 O 3.484390 3.111799 4.600618 3.698234 4.113234 19 O 4.098265 3.720078 3.730690 4.791925 4.663815 16 17 18 19 16 H 0.000000 17 S 4.651465 0.000000 18 O 4.710432 1.425278 0.000000 19 O 4.238703 1.471104 2.636206 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 -0.386644 -2.055922 0.586210 2 6 0 -0.902900 -1.402452 -0.530748 3 6 0 -1.415362 -0.013129 -0.398314 4 6 0 -0.785673 0.790172 0.685075 5 6 0 0.276589 0.102491 1.453985 6 6 0 0.237536 -1.275695 1.583599 7 1 0 -2.831012 -0.151950 -1.991818 8 1 0 -0.316862 -3.137140 0.629540 9 1 0 -1.179076 -1.970742 -1.420491 10 6 0 -2.384359 0.440049 -1.205833 11 6 0 -1.158347 2.044226 0.981667 12 1 0 0.818418 0.713318 2.177085 13 1 0 0.784988 -1.771799 2.385798 14 1 0 -0.702073 2.627611 1.767792 15 1 0 -1.937510 2.577774 0.458620 16 1 0 -2.796813 1.437616 -1.141090 17 16 0 1.613117 0.136286 -0.437398 18 8 0 1.885284 1.521721 -0.632109 19 8 0 0.797846 -0.807182 -1.218005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2934415 1.0985518 0.9392557 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 349.4778013295 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999241 0.001784 -0.020480 0.033081 Ang= 4.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.964551936710E-02 A.U. after 15 cycles NFock= 14 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 0.001027071 0.001221195 0.000048804 2 6 0.001533337 -0.001457949 0.002352905 3 6 0.000006104 -0.000269032 0.000453618 4 6 -0.000765070 0.000306267 -0.000399762 5 6 -0.001608897 0.001363168 -0.000451804 6 6 -0.000789112 -0.001528423 0.000518189 7 1 0.000076902 -0.000054875 0.000003928 8 1 -0.000427708 -0.000349102 -0.001143334 9 1 -0.001252224 0.000883106 -0.000590179 10 6 0.000459720 0.000073503 0.000230470 11 6 0.000187253 -0.000169259 -0.000018213 12 1 0.000420774 -0.000039985 -0.000282645 13 1 -0.000200118 -0.000176793 0.000067132 14 1 -0.000006222 0.000050592 -0.000014194 15 1 0.000024821 -0.000010949 -0.000098642 16 1 -0.000035890 0.000024269 0.000140632 17 16 0.000975363 -0.001191956 -0.001173148 18 8 -0.000335743 0.000557423 -0.000137149 19 8 0.000709639 0.000768801 0.000493391 ------------------------------------------------------------------- Cartesian Forces: Max 0.002352905 RMS 0.000750507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003480132 RMS 0.000686775 Search for a saddle point. Step number 18 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 9 10 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02978 0.00066 0.01028 0.01310 0.01510 Eigenvalues --- 0.01800 0.01803 0.01897 0.02000 0.02411 Eigenvalues --- 0.03029 0.04105 0.04466 0.04628 0.05565 Eigenvalues --- 0.06710 0.08487 0.08605 0.08679 0.09442 Eigenvalues --- 0.09981 0.10388 0.10630 0.10906 0.12119 Eigenvalues --- 0.14160 0.14545 0.15659 0.16483 0.17181 Eigenvalues --- 0.19478 0.24604 0.25314 0.26040 0.26837 Eigenvalues --- 0.26971 0.27279 0.27771 0.27973 0.28330 Eigenvalues --- 0.30568 0.34897 0.38963 0.39778 0.44929 Eigenvalues --- 0.47931 0.48433 0.69313 0.74237 0.77869 Eigenvalues --- 0.79479 Eigenvectors required to have negative eigenvalues: R6 D1 D11 D4 R19 1 -0.50135 -0.28365 0.23205 -0.22628 0.19403 D12 A9 D28 D14 D40 1 0.18977 0.18305 -0.17914 -0.16064 0.15334 RFO step: Lambda0=3.953883913D-05 Lambda=-5.80676817D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10647090 RMS(Int)= 0.00264414 Iteration 2 RMS(Cart)= 0.00463909 RMS(Int)= 0.00054391 Iteration 3 RMS(Cart)= 0.00000637 RMS(Int)= 0.00054389 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63286 -0.00151 0.00000 -0.01177 -0.01149 2.62137 R2 2.66789 -0.00049 0.00000 0.00100 0.00138 2.66927 R3 2.04909 0.00006 0.00000 -0.00005 -0.00005 2.04904 R4 2.80952 -0.00012 0.00000 0.00346 0.00329 2.81280 R5 2.06220 0.00008 0.00000 0.00155 0.00155 2.06375 R6 3.64438 0.00150 0.00000 -0.02512 -0.02512 3.61927 R7 2.81279 -0.00105 0.00000 -0.00502 -0.00540 2.80740 R8 2.53281 -0.00061 0.00000 -0.00071 -0.00071 2.53209 R9 2.79815 -0.00046 0.00000 -0.00870 -0.00888 2.78928 R10 2.53498 -0.00021 0.00000 0.00134 0.00134 2.53632 R11 2.61693 0.00182 0.00000 0.00729 0.00739 2.62432 R12 2.06107 -0.00002 0.00000 -0.00013 -0.00013 2.06094 R13 2.06088 -0.00001 0.00000 -0.00085 -0.00085 2.06003 R14 2.04207 0.00001 0.00000 -0.00028 -0.00028 2.04179 R15 2.04357 0.00003 0.00000 0.00004 0.00004 2.04361 R16 2.04101 0.00002 0.00000 0.00001 0.00001 2.04102 R17 2.03998 0.00003 0.00000 0.00026 0.00026 2.04024 R18 2.69339 0.00055 0.00000 -0.00213 -0.00213 2.69125 R19 2.77998 -0.00077 0.00000 -0.01340 -0.01340 2.76658 A1 2.06121 0.00000 0.00000 -0.00438 -0.00470 2.05651 A2 2.12182 -0.00132 0.00000 -0.01729 -0.01732 2.10450 A3 2.08792 0.00139 0.00000 0.02542 0.02555 2.11347 A4 2.08818 0.00010 0.00000 -0.00534 -0.00638 2.08179 A5 2.09806 0.00098 0.00000 0.03611 0.03628 2.13434 A6 1.67467 0.00065 0.00000 0.00804 0.00827 1.68294 A7 2.06239 -0.00124 0.00000 -0.03704 -0.03644 2.02596 A8 1.61809 0.00078 0.00000 0.02366 0.02358 1.64168 A9 1.66431 -0.00089 0.00000 -0.01052 -0.01048 1.65383 A10 2.00792 0.00083 0.00000 0.00582 0.00340 2.01132 A11 2.10772 -0.00026 0.00000 -0.00448 -0.00350 2.10422 A12 2.16748 -0.00057 0.00000 -0.00168 -0.00067 2.16680 A13 2.01619 -0.00075 0.00000 -0.00464 -0.00698 2.00921 A14 2.15067 0.00030 0.00000 0.00214 0.00306 2.15373 A15 2.11607 0.00046 0.00000 0.00321 0.00412 2.12020 A16 2.08354 0.00017 0.00000 0.02101 0.01933 2.10287 A17 2.02703 0.00000 0.00000 0.00387 0.00421 2.03124 A18 2.10519 -0.00006 0.00000 -0.00666 -0.00663 2.09856 A19 2.09019 -0.00034 0.00000 0.00193 0.00146 2.09165 A20 2.08312 -0.00005 0.00000 -0.00182 -0.00155 2.08157 A21 2.10298 0.00038 0.00000 -0.00132 -0.00111 2.10187 A22 2.15533 -0.00006 0.00000 0.00056 0.00055 2.15589 A23 2.15505 -0.00006 0.00000 -0.00089 -0.00089 2.15415 A24 1.97280 0.00012 0.00000 0.00035 0.00035 1.97314 A25 2.15138 0.00009 0.00000 0.00066 0.00066 2.15204 A26 2.15969 -0.00010 0.00000 -0.00050 -0.00050 2.15919 A27 1.97209 0.00001 0.00000 -0.00017 -0.00017 1.97193 A28 2.28729 -0.00052 0.00000 0.01908 0.01908 2.30637 A29 2.09162 0.00348 0.00000 0.02779 0.02779 2.11941 D1 -0.53402 0.00014 0.00000 -0.00183 -0.00136 -0.53538 D2 2.89200 0.00100 0.00000 0.02945 0.03029 2.92229 D3 1.15105 0.00144 0.00000 0.02949 0.02972 1.18077 D4 2.77570 -0.00047 0.00000 -0.02985 -0.02959 2.74611 D5 -0.08146 0.00039 0.00000 0.00142 0.00206 -0.07940 D6 -1.82241 0.00083 0.00000 0.00146 0.00150 -1.82092 D7 0.04155 -0.00009 0.00000 -0.02504 -0.02516 0.01639 D8 -2.97469 -0.00009 0.00000 -0.01406 -0.01466 -2.98935 D9 3.01838 0.00024 0.00000 -0.00176 -0.00105 3.01732 D10 0.00214 0.00024 0.00000 0.00922 0.00945 0.01159 D11 0.48515 0.00033 0.00000 0.09059 0.09073 0.57588 D12 -2.64468 0.00037 0.00000 0.12125 0.12127 -2.52342 D13 -2.93511 -0.00016 0.00000 0.07168 0.07248 -2.86262 D14 0.21825 -0.00012 0.00000 0.10233 0.10302 0.32127 D15 -1.23255 -0.00089 0.00000 0.06821 0.06839 -1.16416 D16 1.92080 -0.00086 0.00000 0.09886 0.09893 2.01974 D17 -1.11269 0.00017 0.00000 -0.00355 -0.00327 -1.11596 D18 0.98492 0.00046 0.00000 -0.00452 -0.00489 0.98002 D19 3.05531 -0.00079 0.00000 -0.03990 -0.03980 3.01551 D20 0.02148 -0.00022 0.00000 -0.13780 -0.13748 -0.11600 D21 -3.09622 -0.00018 0.00000 -0.17177 -0.17168 3.01529 D22 -3.13233 -0.00026 0.00000 -0.16966 -0.16928 2.98158 D23 0.03315 -0.00021 0.00000 -0.20363 -0.20347 -0.17032 D24 -0.01733 -0.00004 0.00000 -0.03320 -0.03312 -0.05045 D25 3.12943 -0.00011 0.00000 -0.03726 -0.03718 3.09225 D26 3.13715 -0.00001 0.00000 0.00032 0.00024 3.13738 D27 0.00072 -0.00008 0.00000 -0.00374 -0.00382 -0.00310 D28 -0.49433 0.00024 0.00000 0.11470 0.11458 -0.37975 D29 3.03075 -0.00002 0.00000 0.06687 0.06635 3.09710 D30 2.62389 0.00020 0.00000 0.14793 0.14804 2.77193 D31 -0.13422 -0.00006 0.00000 0.10009 0.09981 -0.03440 D32 3.14131 -0.00001 0.00000 0.00733 0.00754 -3.13434 D33 -0.00782 -0.00010 0.00000 0.00530 0.00550 -0.00232 D34 0.02494 0.00005 0.00000 -0.02842 -0.02862 -0.00368 D35 -3.12420 -0.00004 0.00000 -0.03045 -0.03066 3.12833 D36 0.48038 0.00014 0.00000 -0.02688 -0.02760 0.45278 D37 -2.78802 0.00010 0.00000 -0.03802 -0.03825 -2.82627 D38 -3.06218 0.00043 0.00000 0.02586 0.02520 -3.03698 D39 -0.04739 0.00040 0.00000 0.01472 0.01455 -0.03284 D40 -1.86604 0.00064 0.00000 0.02754 0.02754 -1.83850 Item Value Threshold Converged? Maximum Force 0.003480 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.328049 0.001800 NO RMS Displacement 0.106827 0.001200 NO Predicted change in Energy=-3.364158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343937 0.761304 -0.010863 2 6 0 -0.913692 1.220794 -1.189202 3 6 0 -1.661277 2.507893 -1.182768 4 6 0 -1.148674 3.533508 -0.238103 5 6 0 -0.072984 3.074220 0.662222 6 6 0 0.093398 1.721423 0.928348 7 1 0 -3.107491 1.918170 -2.639689 8 1 0 -0.123166 -0.292068 0.121002 9 1 0 -1.092252 0.566157 -2.044906 10 6 0 -2.745643 2.669835 -1.953044 11 6 0 -1.606442 4.794520 -0.196874 12 1 0 0.348347 3.822184 1.334863 13 1 0 0.671420 1.395927 1.793396 14 1 0 -1.228106 5.540712 0.486198 15 1 0 -2.382532 5.171792 -0.845712 16 1 0 -3.348449 3.567677 -1.951891 17 16 0 1.350527 3.119482 -1.254545 18 8 0 1.419293 4.506570 -1.569924 19 8 0 0.682417 1.994613 -1.911531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387168 0.000000 3 C 2.481797 1.488472 0.000000 4 C 2.895575 2.511663 1.485611 0.000000 5 C 2.424055 2.751318 2.499478 1.476021 0.000000 6 C 1.412518 2.397682 2.855561 2.487369 1.388728 7 H 3.985762 2.720845 2.135867 3.494838 4.631123 8 H 1.084306 2.151817 3.450417 3.976890 3.409888 9 H 2.176094 1.092090 2.199412 3.474607 3.828554 10 C 3.630805 2.457482 1.339925 2.497451 3.761150 11 C 4.230289 3.773080 2.490714 1.342163 2.459465 12 H 3.414560 3.838083 3.479140 2.190577 1.090603 13 H 2.165420 3.382180 3.941509 3.465398 2.156469 14 H 4.885854 4.644084 3.488707 2.135367 2.729262 15 H 4.930035 4.229168 2.780319 2.139058 3.465210 16 H 4.546472 3.466641 2.135707 2.788772 4.219687 17 S 3.158949 2.955668 3.074111 2.729574 2.387976 18 O 4.423423 4.047727 3.692494 3.052056 3.043188 19 O 2.487367 1.915233 2.507480 2.919153 2.891434 6 7 8 9 10 6 C 0.000000 7 H 4.797425 0.000000 8 H 2.180104 4.627392 0.000000 9 H 3.403034 2.498579 2.523258 0.000000 10 C 4.154763 1.080470 4.466757 2.677238 0.000000 11 C 3.687750 4.061266 5.307968 4.643131 2.982650 12 H 2.154866 5.600460 4.315420 4.909162 4.659508 13 H 1.090121 5.848516 2.505513 4.304836 5.228285 14 H 4.065567 5.140629 5.947738 5.583112 4.061374 15 H 4.602452 3.785495 5.991079 4.931000 2.760041 16 H 4.852911 1.803330 5.440309 3.756089 1.081433 17 S 2.880966 4.820342 3.962648 3.620954 4.179556 18 O 3.969434 5.323155 5.316516 4.696841 4.568048 19 O 2.913158 3.859982 3.163710 2.282044 3.494173 11 12 13 14 15 11 C 0.000000 12 H 2.666994 0.000000 13 H 4.549754 2.490251 0.000000 14 H 1.080060 2.481688 4.743017 0.000000 15 H 1.079648 3.746205 5.527085 1.800774 0.000000 16 H 2.760402 4.953164 5.907878 3.785896 2.174814 17 S 3.559225 2.864120 3.566760 3.942320 4.279585 18 O 3.335154 3.170662 4.641911 3.507964 3.926942 19 O 4.002300 3.740413 3.753003 4.687646 4.541404 16 17 18 19 16 H 0.000000 17 S 4.771535 0.000000 18 O 4.874298 1.424151 0.000000 19 O 4.327129 1.464012 2.640002 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 -0.629030 -2.017397 0.527160 2 6 0 -1.047344 -1.273740 -0.566560 3 6 0 -1.429209 0.152014 -0.374331 4 6 0 -0.672512 0.873767 0.680904 5 6 0 0.236266 0.034073 1.485687 6 6 0 0.037846 -1.337786 1.570527 7 1 0 -2.967142 0.159296 -1.856437 8 1 0 -0.694898 -3.099644 0.516109 9 1 0 -1.384795 -1.740210 -1.494565 10 6 0 -2.425861 0.692641 -1.088340 11 6 0 -0.781999 2.193953 0.896598 12 1 0 0.834070 0.550111 2.237852 13 1 0 0.502153 -1.914340 2.370757 14 1 0 -0.226225 2.718209 1.660012 15 1 0 -1.425571 2.843563 0.322610 16 1 0 -2.770644 1.708983 -0.955405 17 16 0 1.637786 -0.044289 -0.446159 18 8 0 2.072491 1.305115 -0.581612 19 8 0 0.702450 -0.857927 -1.224921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3079070 1.0947939 0.9212987 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 349.2524403054 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998072 -0.005532 -0.003446 0.061727 Ang= -7.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.986392415990E-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 -0.000914781 -0.001788587 -0.000271083 2 6 -0.005012216 0.000576648 -0.002121848 3 6 -0.001305398 0.000300492 0.000533614 4 6 0.001251794 0.000789716 -0.000472879 5 6 0.000999748 -0.005870300 0.003095201 6 6 0.000737299 0.007069148 -0.001094783 7 1 -0.000059475 -0.000005942 0.000065127 8 1 0.001410658 0.000362320 0.000736939 9 1 0.000772979 -0.001549909 0.001083373 10 6 0.000374039 0.000396574 -0.000343043 11 6 -0.000798647 -0.000496766 0.000304452 12 1 0.000143233 -0.000313694 -0.000711194 13 1 -0.000379509 0.000044115 0.000179070 14 1 0.000083439 -0.000000201 -0.000039943 15 1 -0.000018450 -0.000118394 0.000071430 16 1 0.000128857 -0.000018587 -0.000054657 17 16 -0.000839614 0.000469806 0.001761286 18 8 0.000251675 -0.000952605 -0.000204558 19 8 0.003174367 0.001106166 -0.002516505 ------------------------------------------------------------------- Cartesian Forces: Max 0.007069148 RMS 0.001712067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006180616 RMS 0.001015501 Search for a saddle point. Step number 19 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 8 9 11 12 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02509 0.00140 0.00924 0.01215 0.01551 Eigenvalues --- 0.01793 0.01845 0.01896 0.02021 0.02434 Eigenvalues --- 0.03070 0.04099 0.04468 0.04624 0.05691 Eigenvalues --- 0.06712 0.08496 0.08619 0.08677 0.09368 Eigenvalues --- 0.10058 0.10427 0.10630 0.10907 0.12179 Eigenvalues --- 0.14140 0.14526 0.15631 0.16350 0.16836 Eigenvalues --- 0.19641 0.24674 0.25345 0.26049 0.26838 Eigenvalues --- 0.26972 0.27356 0.27793 0.27974 0.28377 Eigenvalues --- 0.30622 0.35037 0.38889 0.39950 0.45302 Eigenvalues --- 0.48155 0.49028 0.69316 0.74349 0.77873 Eigenvalues --- 0.79472 Eigenvectors required to have negative eigenvalues: R6 D1 D11 D4 R19 1 -0.46811 -0.29416 0.22609 -0.20910 0.20387 D28 A9 D14 D5 A28 1 -0.20033 0.19633 -0.18586 0.17426 -0.17419 RFO step: Lambda0=9.885161046D-05 Lambda=-6.36362308D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06766480 RMS(Int)= 0.00107551 Iteration 2 RMS(Cart)= 0.00191617 RMS(Int)= 0.00020695 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00020695 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62137 0.00172 0.00000 0.01663 0.01676 2.63812 R2 2.66927 0.00160 0.00000 -0.00479 -0.00462 2.66465 R3 2.04904 0.00002 0.00000 -0.00020 -0.00020 2.04884 R4 2.81280 0.00054 0.00000 0.00032 0.00033 2.81314 R5 2.06375 -0.00005 0.00000 -0.00048 -0.00048 2.06327 R6 3.61927 0.00277 0.00000 -0.00941 -0.00941 3.60986 R7 2.80740 0.00067 0.00000 0.00189 0.00172 2.80911 R8 2.53209 -0.00012 0.00000 -0.00026 -0.00026 2.53183 R9 2.78928 0.00080 0.00000 0.00652 0.00636 2.79563 R10 2.53632 -0.00032 0.00000 -0.00154 -0.00154 2.53479 R11 2.62432 -0.00618 0.00000 -0.00188 -0.00185 2.62247 R12 2.06094 -0.00060 0.00000 -0.00001 -0.00001 2.06093 R13 2.06003 -0.00007 0.00000 0.00055 0.00055 2.06058 R14 2.04179 -0.00002 0.00000 0.00024 0.00024 2.04203 R15 2.04361 -0.00009 0.00000 0.00013 0.00013 2.04374 R16 2.04102 0.00000 0.00000 0.00002 0.00002 2.04104 R17 2.04024 -0.00007 0.00000 -0.00005 -0.00005 2.04019 R18 2.69125 -0.00087 0.00000 0.00399 0.00399 2.69524 R19 2.76658 0.00006 0.00000 0.01843 0.01843 2.78501 A1 2.05651 -0.00013 0.00000 -0.00017 -0.00039 2.05612 A2 2.10450 0.00137 0.00000 0.00762 0.00757 2.11207 A3 2.11347 -0.00130 0.00000 -0.01080 -0.01083 2.10264 A4 2.08179 -0.00088 0.00000 0.00066 0.00035 2.08215 A5 2.13434 -0.00073 0.00000 -0.01916 -0.01903 2.11531 A6 1.68294 -0.00184 0.00000 -0.00599 -0.00593 1.67701 A7 2.02596 0.00174 0.00000 0.01438 0.01445 2.04041 A8 1.64168 0.00086 0.00000 -0.00341 -0.00346 1.63822 A9 1.65383 0.00069 0.00000 0.02353 0.02350 1.67733 A10 2.01132 -0.00071 0.00000 -0.00043 -0.00131 2.01002 A11 2.10422 0.00063 0.00000 0.00301 0.00327 2.10749 A12 2.16680 0.00008 0.00000 -0.00149 -0.00123 2.16558 A13 2.00921 0.00072 0.00000 0.00313 0.00215 2.01137 A14 2.15373 -0.00085 0.00000 -0.00190 -0.00147 2.15226 A15 2.12020 0.00013 0.00000 -0.00108 -0.00066 2.11954 A16 2.10287 0.00022 0.00000 -0.01134 -0.01217 2.09069 A17 2.03124 -0.00007 0.00000 -0.00394 -0.00383 2.02741 A18 2.09856 -0.00009 0.00000 0.00326 0.00321 2.10178 A19 2.09165 0.00095 0.00000 -0.00104 -0.00126 2.09038 A20 2.08157 -0.00040 0.00000 0.00214 0.00227 2.08384 A21 2.10187 -0.00052 0.00000 -0.00033 -0.00024 2.10162 A22 2.15589 0.00005 0.00000 -0.00013 -0.00013 2.15576 A23 2.15415 -0.00006 0.00000 -0.00022 -0.00022 2.15393 A24 1.97314 0.00001 0.00000 0.00035 0.00035 1.97350 A25 2.15204 0.00000 0.00000 -0.00005 -0.00005 2.15199 A26 2.15919 -0.00008 0.00000 -0.00047 -0.00047 2.15872 A27 1.97193 0.00008 0.00000 0.00052 0.00052 1.97245 A28 2.30637 -0.00045 0.00000 -0.02561 -0.02561 2.28075 A29 2.11941 -0.00328 0.00000 -0.02667 -0.02667 2.09274 D1 -0.53538 0.00008 0.00000 -0.01057 -0.01046 -0.54584 D2 2.92229 -0.00070 0.00000 0.00219 0.00215 2.92444 D3 1.18077 -0.00016 0.00000 -0.01790 -0.01786 1.16291 D4 2.74611 0.00070 0.00000 0.01711 0.01723 2.76334 D5 -0.07940 -0.00009 0.00000 0.02988 0.02984 -0.04957 D6 -1.82092 0.00046 0.00000 0.00978 0.00982 -1.81110 D7 0.01639 0.00023 0.00000 0.01531 0.01514 0.03153 D8 -2.98935 -0.00007 0.00000 0.00892 0.00864 -2.98071 D9 3.01732 -0.00017 0.00000 -0.01096 -0.01084 3.00648 D10 0.01159 -0.00046 0.00000 -0.01735 -0.01735 -0.00576 D11 0.57588 -0.00077 0.00000 -0.04403 -0.04396 0.53191 D12 -2.52342 -0.00091 0.00000 -0.07153 -0.07152 -2.59494 D13 -2.86262 -0.00044 0.00000 -0.06183 -0.06187 -2.92449 D14 0.32127 -0.00057 0.00000 -0.08933 -0.08943 0.23185 D15 -1.16416 0.00100 0.00000 -0.03522 -0.03515 -1.19930 D16 2.01974 0.00087 0.00000 -0.06273 -0.06270 1.95703 D17 -1.11596 0.00045 0.00000 -0.00622 -0.00610 -1.12205 D18 0.98002 -0.00057 0.00000 -0.00702 -0.00716 0.97286 D19 3.01551 0.00138 0.00000 0.00992 0.00995 3.02546 D20 -0.11600 0.00002 0.00000 0.08356 0.08356 -0.03244 D21 3.01529 0.00029 0.00000 0.10026 0.10023 3.11552 D22 2.98158 0.00018 0.00000 0.11230 0.11227 3.09385 D23 -0.17032 0.00044 0.00000 0.12900 0.12894 -0.04138 D24 -0.05045 0.00014 0.00000 0.02426 0.02427 -0.02618 D25 3.09225 0.00016 0.00000 0.02438 0.02439 3.11665 D26 3.13738 0.00001 0.00000 -0.00584 -0.00586 3.13153 D27 -0.00310 0.00003 0.00000 -0.00572 -0.00573 -0.00883 D28 -0.37975 -0.00010 0.00000 -0.08211 -0.08211 -0.46186 D29 3.09710 -0.00028 0.00000 -0.04428 -0.04447 3.05263 D30 2.77193 -0.00036 0.00000 -0.09845 -0.09844 2.67349 D31 -0.03440 -0.00054 0.00000 -0.06062 -0.06080 -0.09520 D32 -3.13434 -0.00007 0.00000 -0.00331 -0.00328 -3.13762 D33 -0.00232 -0.00007 0.00000 -0.00265 -0.00262 -0.00494 D34 -0.00368 0.00022 0.00000 0.01444 0.01441 0.01073 D35 3.12833 0.00022 0.00000 0.01510 0.01507 -3.13978 D36 0.45278 -0.00027 0.00000 0.03014 0.02987 0.48265 D37 -2.82627 0.00003 0.00000 0.03680 0.03663 -2.78963 D38 -3.03698 -0.00007 0.00000 -0.01067 -0.01091 -3.04788 D39 -0.03284 0.00023 0.00000 -0.00401 -0.00414 -0.03698 D40 -1.83850 -0.00095 0.00000 -0.00578 -0.00578 -1.84428 Item Value Threshold Converged? Maximum Force 0.006181 0.000450 NO RMS Force 0.001016 0.000300 NO Maximum Displacement 0.201492 0.001800 NO RMS Displacement 0.067694 0.001200 NO Predicted change in Energy=-2.998884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355640 0.769217 0.017405 2 6 0 -0.933099 1.213998 -1.173235 3 6 0 -1.656085 2.515176 -1.190661 4 6 0 -1.148714 3.533102 -0.233508 5 6 0 -0.028637 3.089011 0.624858 6 6 0 0.120927 1.741438 0.920716 7 1 0 -3.052043 1.966408 -2.711084 8 1 0 -0.135975 -0.280955 0.173530 9 1 0 -1.136364 0.524762 -1.995270 10 6 0 -2.696351 2.709888 -2.012222 11 6 0 -1.659784 4.769194 -0.132978 12 1 0 0.412095 3.848619 1.271508 13 1 0 0.709489 1.427676 1.783359 14 1 0 -1.288618 5.509769 0.560087 15 1 0 -2.476936 5.130414 -0.739087 16 1 0 -3.265858 3.628728 -2.044508 17 16 0 1.328549 3.086640 -1.253181 18 8 0 1.385599 4.465036 -1.615110 19 8 0 0.668203 1.946592 -1.913646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396035 0.000000 3 C 2.489769 1.488649 0.000000 4 C 2.886344 2.511537 1.486519 0.000000 5 C 2.420201 2.750793 2.504792 1.479386 0.000000 6 C 1.410071 2.402872 2.866070 2.480783 1.387751 7 H 4.018521 2.724156 2.135775 3.495079 4.640014 8 H 1.084200 2.164271 3.462672 3.967159 3.401747 9 H 2.172591 1.091836 2.208903 3.486268 3.829817 10 C 3.655751 2.459805 1.339787 2.497336 3.770229 11 C 4.209895 3.774867 2.489840 1.341351 2.461295 12 H 3.412463 3.837648 3.481050 2.191061 1.090598 13 H 2.164869 3.388982 3.952643 3.457382 2.155687 14 H 4.861870 4.645906 3.488228 2.134614 2.729802 15 H 4.908382 4.232048 2.777982 2.138034 3.467253 16 H 4.571395 3.468688 2.135514 2.787680 4.230415 17 S 3.133900 2.937385 3.039493 2.715859 2.317107 18 O 4.399556 4.017569 3.637850 3.033161 2.985123 19 O 2.482625 1.910254 2.499662 2.939569 2.869618 6 7 8 9 10 6 C 0.000000 7 H 4.827870 0.000000 8 H 2.171257 4.677082 0.000000 9 H 3.400597 2.502111 2.520645 0.000000 10 C 4.180560 1.080596 4.503130 2.684887 0.000000 11 C 3.667221 4.054704 5.283932 4.664472 2.974352 12 H 2.155933 5.603928 4.308052 4.910966 4.662834 13 H 1.090414 5.885522 2.495150 4.301216 5.258350 14 H 4.039454 5.134747 5.916966 5.603867 4.054358 15 H 4.581375 3.772327 5.966228 4.958544 2.743713 16 H 4.881058 1.803704 5.477360 3.764541 1.081503 17 S 2.827321 4.750788 3.939673 3.631763 4.113138 18 O 3.930368 5.209316 5.295172 4.693674 4.461004 19 O 2.893995 3.804804 3.156734 2.298852 3.451457 11 12 13 14 15 11 C 0.000000 12 H 2.666968 0.000000 13 H 4.522338 2.492269 0.000000 14 H 1.080071 2.481524 4.706624 0.000000 15 H 1.079623 3.745930 5.497846 1.801073 0.000000 16 H 2.744828 4.956979 5.941428 3.772493 2.140463 17 S 3.607766 2.791873 3.515106 4.001132 4.350060 18 O 3.400527 3.108093 4.607848 3.601998 4.016133 19 O 4.069076 3.718670 3.733473 4.758648 4.626901 16 17 18 19 16 H 0.000000 17 S 4.693467 0.000000 18 O 4.745508 1.426262 0.000000 19 O 4.280600 1.473764 2.635591 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 -0.419593 -2.053997 0.575369 2 6 0 -0.923798 -1.376705 -0.536372 3 6 0 -1.424683 0.015894 -0.375576 4 6 0 -0.752161 0.811020 0.685192 5 6 0 0.285487 0.088392 1.453096 6 6 0 0.214753 -1.291921 1.577939 7 1 0 -2.900612 -0.106261 -1.914487 8 1 0 -0.373440 -3.137015 0.596096 9 1 0 -1.241815 -1.915979 -1.430885 10 6 0 -2.424097 0.476918 -1.139553 11 6 0 -1.053901 2.090989 0.949492 12 1 0 0.848219 0.680166 2.175966 13 1 0 0.749338 -1.801769 2.379984 14 1 0 -0.562629 2.669552 1.717913 15 1 0 -1.804716 2.652120 0.413774 16 1 0 -2.836092 1.472322 -1.044280 17 16 0 1.612777 0.101766 -0.446143 18 8 0 1.891986 1.487183 -0.638197 19 8 0 0.771173 -0.825300 -1.223466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2984413 1.1073494 0.9366360 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 349.7294193053 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998716 0.005305 -0.002962 -0.050291 Ang= 5.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.955942471569E-02 A.U. after 16 cycles NFock= 15 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 0.000588812 0.001629386 -0.000877753 2 6 0.000477483 0.000375929 0.000996016 3 6 0.000153653 -0.000176402 0.000123650 4 6 -0.000092187 0.000128518 0.000191014 5 6 0.000487789 0.000584742 -0.000905293 6 6 -0.000721955 -0.001674733 -0.000578070 7 1 -0.000038757 -0.000020765 0.000000961 8 1 -0.000157979 0.000063887 -0.000081411 9 1 0.000748627 -0.000178454 0.000198766 10 6 -0.000055994 -0.000180023 -0.000144427 11 6 -0.000308974 0.000033995 0.000304772 12 1 0.000047426 -0.000076727 0.000072246 13 1 -0.000279565 -0.000091221 0.000179388 14 1 0.000040894 0.000027106 -0.000048895 15 1 0.000003435 0.000025679 0.000002034 16 1 0.000005944 0.000057445 -0.000045008 17 16 0.000514877 -0.000387489 0.000133588 18 8 0.000003441 0.000394242 -0.000198580 19 8 -0.001416971 -0.000535115 0.000677005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001674733 RMS 0.000508922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001787962 RMS 0.000374707 Search for a saddle point. Step number 20 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 9 10 11 12 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03296 0.00144 0.00953 0.01293 0.01623 Eigenvalues --- 0.01791 0.01884 0.01938 0.02023 0.02434 Eigenvalues --- 0.03104 0.04101 0.04467 0.04631 0.05720 Eigenvalues --- 0.06731 0.08500 0.08620 0.08695 0.09435 Eigenvalues --- 0.10099 0.10432 0.10630 0.10910 0.12201 Eigenvalues --- 0.14166 0.14575 0.15694 0.16514 0.17111 Eigenvalues --- 0.19654 0.24668 0.25341 0.26043 0.26838 Eigenvalues --- 0.26973 0.27376 0.27790 0.27974 0.28372 Eigenvalues --- 0.30670 0.35121 0.38982 0.40061 0.45422 Eigenvalues --- 0.48189 0.49163 0.69416 0.74486 0.77872 Eigenvalues --- 0.79475 Eigenvectors required to have negative eigenvalues: R6 D1 D28 D4 D11 1 -0.50288 -0.27986 -0.23036 -0.22175 0.21105 R19 D37 A9 A28 D36 1 0.19808 0.17848 0.17521 -0.17404 0.17288 RFO step: Lambda0=1.237785670D-05 Lambda=-1.16024226D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04206649 RMS(Int)= 0.00038188 Iteration 2 RMS(Cart)= 0.00064398 RMS(Int)= 0.00010200 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63812 -0.00179 0.00000 -0.01150 -0.01144 2.62668 R2 2.66465 -0.00158 0.00000 -0.00112 -0.00104 2.66360 R3 2.04884 -0.00011 0.00000 0.00073 0.00073 2.04957 R4 2.81314 -0.00015 0.00000 -0.00386 -0.00391 2.80923 R5 2.06327 -0.00018 0.00000 0.00018 0.00018 2.06345 R6 3.60986 -0.00119 0.00000 0.02275 0.02275 3.63261 R7 2.80911 0.00009 0.00000 0.00171 0.00164 2.81076 R8 2.53183 0.00016 0.00000 0.00067 0.00067 2.53250 R9 2.79563 -0.00001 0.00000 0.00029 0.00028 2.79591 R10 2.53479 0.00020 0.00000 0.00008 0.00008 2.53487 R11 2.62247 0.00062 0.00000 0.00050 0.00052 2.62299 R12 2.06093 0.00001 0.00000 -0.00079 -0.00079 2.06015 R13 2.06058 0.00002 0.00000 -0.00037 -0.00037 2.06022 R14 2.04203 0.00003 0.00000 0.00014 0.00014 2.04217 R15 2.04374 0.00005 0.00000 0.00021 0.00021 2.04395 R16 2.04104 0.00000 0.00000 -0.00013 -0.00013 2.04091 R17 2.04019 0.00000 0.00000 -0.00010 -0.00010 2.04009 R18 2.69524 0.00043 0.00000 0.00054 0.00054 2.69578 R19 2.78501 0.00021 0.00000 -0.00823 -0.00823 2.77678 A1 2.05612 0.00039 0.00000 0.00465 0.00460 2.06071 A2 2.11207 -0.00030 0.00000 -0.00331 -0.00335 2.10872 A3 2.10264 -0.00008 0.00000 0.00089 0.00089 2.10353 A4 2.08215 0.00024 0.00000 0.00929 0.00904 2.09119 A5 2.11531 -0.00048 0.00000 -0.01268 -0.01280 2.10251 A6 1.67701 -0.00025 0.00000 -0.00247 -0.00241 1.67460 A7 2.04041 0.00027 0.00000 0.01175 0.01172 2.05213 A8 1.63822 0.00049 0.00000 -0.01283 -0.01281 1.62541 A9 1.67733 -0.00028 0.00000 -0.01058 -0.01058 1.66675 A10 2.01002 -0.00007 0.00000 -0.00104 -0.00144 2.00857 A11 2.10749 -0.00020 0.00000 -0.00062 -0.00042 2.10707 A12 2.16558 0.00027 0.00000 0.00173 0.00193 2.16750 A13 2.01137 -0.00044 0.00000 -0.00017 -0.00056 2.01081 A14 2.15226 0.00027 0.00000 0.00175 0.00192 2.15418 A15 2.11954 0.00016 0.00000 -0.00164 -0.00147 2.11807 A16 2.09069 -0.00023 0.00000 -0.00626 -0.00652 2.08417 A17 2.02741 0.00014 0.00000 0.00208 0.00216 2.02958 A18 2.10178 -0.00001 0.00000 -0.00103 -0.00097 2.10081 A19 2.09038 -0.00001 0.00000 -0.00409 -0.00416 2.08622 A20 2.08384 -0.00008 0.00000 0.00111 0.00115 2.08499 A21 2.10162 0.00010 0.00000 0.00285 0.00289 2.10452 A22 2.15576 0.00001 0.00000 -0.00032 -0.00032 2.15544 A23 2.15393 0.00000 0.00000 0.00012 0.00011 2.15405 A24 1.97350 -0.00001 0.00000 0.00020 0.00020 1.97370 A25 2.15199 -0.00001 0.00000 -0.00012 -0.00012 2.15187 A26 2.15872 0.00003 0.00000 0.00023 0.00023 2.15894 A27 1.97245 -0.00002 0.00000 -0.00011 -0.00011 1.97233 A28 2.28075 -0.00023 0.00000 0.00190 0.00190 2.28265 A29 2.09274 0.00128 0.00000 0.00944 0.00944 2.10218 D1 -0.54584 -0.00007 0.00000 0.01743 0.01751 -0.52833 D2 2.92444 -0.00021 0.00000 -0.01423 -0.01400 2.91044 D3 1.16291 0.00040 0.00000 0.00280 0.00283 1.16574 D4 2.76334 -0.00021 0.00000 0.00231 0.00235 2.76569 D5 -0.04957 -0.00035 0.00000 -0.02935 -0.02916 -0.07873 D6 -1.81110 0.00026 0.00000 -0.01231 -0.01233 -1.82343 D7 0.03153 -0.00018 0.00000 -0.00595 -0.00589 0.02564 D8 -2.98071 -0.00016 0.00000 -0.00505 -0.00508 -2.98579 D9 3.00648 -0.00006 0.00000 0.00866 0.00881 3.01529 D10 -0.00576 -0.00004 0.00000 0.00956 0.00961 0.00385 D11 0.53191 0.00003 0.00000 -0.04464 -0.04469 0.48722 D12 -2.59494 0.00008 0.00000 -0.05035 -0.05042 -2.64536 D13 -2.92449 0.00002 0.00000 -0.01886 -0.01862 -2.94311 D14 0.23185 0.00007 0.00000 -0.02456 -0.02436 0.20749 D15 -1.19930 -0.00001 0.00000 -0.03582 -0.03579 -1.23509 D16 1.95703 0.00005 0.00000 -0.04153 -0.04152 1.91551 D17 -1.12205 -0.00017 0.00000 -0.00332 -0.00326 -1.12531 D18 0.97286 0.00011 0.00000 0.00369 0.00358 0.97644 D19 3.02546 0.00043 0.00000 0.01221 0.01226 3.03772 D20 -0.03244 0.00021 0.00000 0.05557 0.05559 0.02314 D21 3.11552 0.00026 0.00000 0.06600 0.06600 -3.10167 D22 3.09385 0.00015 0.00000 0.06147 0.06152 -3.12781 D23 -0.04138 0.00020 0.00000 0.07190 0.07194 0.03056 D24 -0.02618 0.00000 0.00000 0.00981 0.00982 -0.01635 D25 3.11665 0.00002 0.00000 0.01253 0.01255 3.12919 D26 3.13153 0.00006 0.00000 0.00360 0.00358 3.13511 D27 -0.00883 0.00008 0.00000 0.00632 0.00630 -0.00253 D28 -0.46186 -0.00015 0.00000 -0.04398 -0.04402 -0.50588 D29 3.05263 0.00014 0.00000 -0.02914 -0.02917 3.02346 D30 2.67349 -0.00019 0.00000 -0.05418 -0.05418 2.61931 D31 -0.09520 0.00009 0.00000 -0.03934 -0.03934 -0.13454 D32 -3.13762 0.00003 0.00000 -0.00212 -0.00210 -3.13972 D33 -0.00494 -0.00003 0.00000 -0.00253 -0.00252 -0.00746 D34 0.01073 0.00008 0.00000 0.00894 0.00892 0.01965 D35 -3.13978 0.00002 0.00000 0.00852 0.00851 -3.13127 D36 0.48265 0.00036 0.00000 0.01785 0.01775 0.50040 D37 -2.78963 0.00033 0.00000 0.01680 0.01680 -2.77283 D38 -3.04788 0.00010 0.00000 0.00297 0.00290 -3.04499 D39 -0.03698 0.00006 0.00000 0.00192 0.00194 -0.03503 D40 -1.84428 -0.00008 0.00000 0.00343 0.00343 -1.84085 Item Value Threshold Converged? Maximum Force 0.001788 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.130496 0.001800 NO RMS Displacement 0.042123 0.001200 NO Predicted change in Energy=-5.413549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362868 0.777933 0.031771 2 6 0 -0.950754 1.210592 -1.151122 3 6 0 -1.653196 2.520117 -1.191603 4 6 0 -1.154440 3.533375 -0.223681 5 6 0 -0.014638 3.098011 0.613174 6 6 0 0.128589 1.752703 0.923419 7 1 0 -3.014452 1.985739 -2.748471 8 1 0 -0.158097 -0.274065 0.198194 9 1 0 -1.148355 0.505685 -1.961292 10 6 0 -2.664813 2.728381 -2.045558 11 6 0 -1.695054 4.753343 -0.086744 12 1 0 0.438448 3.860942 1.246535 13 1 0 0.721785 1.442010 1.783749 14 1 0 -1.330090 5.488077 0.615659 15 1 0 -2.532027 5.106505 -0.670032 16 1 0 -3.212919 3.658989 -2.104129 17 16 0 1.336587 3.071961 -1.293846 18 8 0 1.400081 4.444339 -1.678005 19 8 0 0.656971 1.930073 -1.921043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389978 0.000000 3 C 2.489337 1.486580 0.000000 4 C 2.878246 2.509373 1.487388 0.000000 5 C 2.417035 2.747982 2.505206 1.479532 0.000000 6 C 1.409519 2.400539 2.870018 2.476448 1.388028 7 H 4.027336 2.722356 2.135980 3.497053 4.640764 8 H 1.084586 2.157120 3.460392 3.958190 3.400542 9 H 2.159493 1.091932 2.214774 3.490879 3.825356 10 C 3.663126 2.457986 1.340141 2.499695 3.772122 11 C 4.194359 3.773323 2.491940 1.341394 2.460448 12 H 3.409209 3.834449 3.480992 2.192288 1.090182 13 H 2.164924 3.385914 3.956712 3.453086 2.157523 14 H 4.843748 4.643521 3.489896 2.134527 2.728155 15 H 4.892271 4.232023 2.780968 2.138157 3.466686 16 H 4.580976 3.467025 2.135993 2.790914 4.234080 17 S 3.147693 2.952455 3.042004 2.750158 2.337352 18 O 4.412919 4.032512 3.641665 3.077416 3.010570 19 O 2.486157 1.922292 2.493413 2.955135 2.870086 6 7 8 9 10 6 C 0.000000 7 H 4.838986 0.000000 8 H 2.171619 4.684902 0.000000 9 H 3.392227 2.508491 2.500401 0.000000 10 C 4.191642 1.080672 4.509182 2.692048 0.000000 11 C 3.653757 4.060201 5.264813 4.674977 2.979573 12 H 2.155247 5.603479 4.307338 4.905696 4.663775 13 H 1.090220 5.898824 2.496615 4.289460 5.271374 14 H 4.021875 5.140118 5.894923 5.612302 4.059492 15 H 4.567927 3.780453 5.944737 4.974882 2.750487 16 H 4.895472 1.803977 5.486487 3.771758 1.081611 17 S 2.848854 4.714589 3.956785 3.634032 4.085868 18 O 3.953354 5.165144 5.311439 4.699764 4.427524 19 O 2.898554 3.763918 3.164447 2.299935 3.418632 11 12 13 14 15 11 C 0.000000 12 H 2.669428 0.000000 13 H 4.506083 2.494015 0.000000 14 H 1.080001 2.484612 4.684579 0.000000 15 H 1.079570 3.748117 5.480589 1.800903 0.000000 16 H 2.751611 4.959860 5.959235 3.779927 2.148383 17 S 3.670830 2.807612 3.536427 4.073695 4.415279 18 O 3.493917 3.133373 4.632258 3.715389 4.112901 19 O 4.107010 3.716122 3.737364 4.800277 4.671666 16 17 18 19 16 H 0.000000 17 S 4.658236 0.000000 18 O 4.698737 1.426546 0.000000 19 O 4.242490 1.469409 2.633024 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 -0.382211 -2.061500 0.568307 2 6 0 -0.881259 -1.400791 -0.548141 3 6 0 -1.408250 -0.017237 -0.414053 4 6 0 -0.806454 0.782877 0.685938 5 6 0 0.247648 0.093872 1.462570 6 6 0 0.209210 -1.287992 1.587449 7 1 0 -2.789525 -0.155139 -2.037468 8 1 0 -0.318483 -3.143973 0.591054 9 1 0 -1.148573 -1.958561 -1.448003 10 6 0 -2.364075 0.434238 -1.237793 11 6 0 -1.188747 2.033482 0.984565 12 1 0 0.779920 0.699003 2.196737 13 1 0 0.736883 -1.786261 2.401001 14 1 0 -0.749109 2.613156 1.782749 15 1 0 -1.959227 2.568110 0.449770 16 1 0 -2.786368 1.427850 -1.172327 17 16 0 1.629260 0.147874 -0.421958 18 8 0 1.877883 1.539244 -0.615114 19 8 0 0.823510 -0.800726 -1.203039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2892582 1.0953582 0.9373986 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 349.3337750178 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 -0.002701 0.013411 -0.014311 Ang= -2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.959618606919E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-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 -0.000041968 -0.001572924 0.001327328 2 6 -0.001109841 -0.000684126 -0.001351541 3 6 -0.000191181 0.000301676 0.000042761 4 6 0.000863992 0.000219215 -0.000791194 5 6 -0.000636611 -0.001196265 0.001466444 6 6 0.000739253 0.002516164 -0.000211447 7 1 0.000043510 0.000022131 0.000001470 8 1 0.000540513 -0.000022270 0.000087557 9 1 -0.000555966 0.000528126 -0.000472575 10 6 0.000071017 0.000175145 0.000133014 11 6 0.000081456 -0.000175439 -0.000187218 12 1 0.000243160 0.000102123 -0.000307543 13 1 0.000004772 0.000038168 -0.000011266 14 1 0.000003072 -0.000012615 -0.000027396 15 1 -0.000037197 -0.000059454 0.000056631 16 1 -0.000029350 -0.000059365 0.000077252 17 16 -0.000769562 0.000586355 0.000624228 18 8 -0.000151927 -0.000724680 0.000358596 19 8 0.000932857 0.000018034 -0.000815102 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516164 RMS 0.000664720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004078821 RMS 0.000640136 Search for a saddle point. Step number 21 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 9 10 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04935 -0.00143 0.00972 0.01215 0.01589 Eigenvalues --- 0.01771 0.01813 0.01974 0.02040 0.02420 Eigenvalues --- 0.02726 0.04099 0.04472 0.04623 0.06036 Eigenvalues --- 0.06725 0.08514 0.08637 0.08839 0.09511 Eigenvalues --- 0.10153 0.10476 0.10630 0.10918 0.12162 Eigenvalues --- 0.14177 0.14587 0.15773 0.16642 0.17099 Eigenvalues --- 0.21056 0.24804 0.25668 0.26154 0.26838 Eigenvalues --- 0.26972 0.27365 0.27805 0.27977 0.28390 Eigenvalues --- 0.30727 0.35271 0.39020 0.40164 0.45483 Eigenvalues --- 0.48172 0.49867 0.70558 0.74817 0.77870 Eigenvalues --- 0.79502 Eigenvectors required to have negative eigenvalues: R6 D28 D37 D36 D40 1 -0.49065 -0.24806 0.21522 0.21174 0.20826 D1 R19 D4 D14 D30 1 -0.20590 0.20530 -0.19878 -0.18619 -0.18559 RFO step: Lambda0=4.432907280D-06 Lambda=-1.44726947D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13704835 RMS(Int)= 0.00978267 Iteration 2 RMS(Cart)= 0.01711630 RMS(Int)= 0.00106407 Iteration 3 RMS(Cart)= 0.00017804 RMS(Int)= 0.00105971 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00105971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62668 0.00221 0.00000 0.00169 0.00168 2.62836 R2 2.66360 0.00155 0.00000 0.01906 0.02008 2.68369 R3 2.04957 0.00014 0.00000 0.00143 0.00143 2.05100 R4 2.80923 0.00023 0.00000 0.00448 0.00363 2.81286 R5 2.06345 0.00011 0.00000 -0.00262 -0.00262 2.06083 R6 3.63261 -0.00010 0.00000 0.09352 0.09352 3.72613 R7 2.81076 -0.00015 0.00000 -0.00230 -0.00327 2.80749 R8 2.53250 -0.00018 0.00000 0.00202 0.00202 2.53452 R9 2.79591 -0.00008 0.00000 -0.00096 -0.00103 2.79488 R10 2.53487 -0.00026 0.00000 -0.00195 -0.00195 2.53291 R11 2.62299 -0.00126 0.00000 -0.02032 -0.01932 2.60368 R12 2.06015 -0.00001 0.00000 0.00204 0.00204 2.06218 R13 2.06022 -0.00002 0.00000 0.00135 0.00135 2.06156 R14 2.04217 -0.00003 0.00000 -0.00009 -0.00009 2.04208 R15 2.04395 -0.00004 0.00000 -0.00003 -0.00003 2.04392 R16 2.04091 -0.00003 0.00000 -0.00059 -0.00059 2.04031 R17 2.04009 -0.00002 0.00000 0.00005 0.00005 2.04014 R18 2.69578 -0.00080 0.00000 -0.00789 -0.00789 2.68789 R19 2.77678 -0.00011 0.00000 -0.01343 -0.01343 2.76335 A1 2.06071 -0.00069 0.00000 0.00515 0.00341 2.06412 A2 2.10872 0.00065 0.00000 0.00218 0.00302 2.11174 A3 2.10353 0.00000 0.00000 -0.00472 -0.00402 2.09951 A4 2.09119 -0.00026 0.00000 0.02145 0.01736 2.10855 A5 2.10251 0.00091 0.00000 0.04793 0.04862 2.15113 A6 1.67460 -0.00070 0.00000 -0.01955 -0.01878 1.65583 A7 2.05213 -0.00052 0.00000 -0.04638 -0.04667 2.00546 A8 1.62541 -0.00064 0.00000 -0.05976 -0.05959 1.56582 A9 1.66675 0.00084 0.00000 -0.00163 -0.00269 1.66406 A10 2.00857 0.00012 0.00000 0.01533 0.01041 2.01898 A11 2.10707 0.00019 0.00000 -0.00269 -0.00103 2.10604 A12 2.16750 -0.00030 0.00000 -0.01215 -0.01042 2.15709 A13 2.01081 0.00044 0.00000 -0.00115 -0.00466 2.00615 A14 2.15418 -0.00041 0.00000 0.00154 0.00282 2.15701 A15 2.11807 -0.00003 0.00000 -0.00107 0.00024 2.11831 A16 2.08417 0.00025 0.00000 -0.00968 -0.01116 2.07301 A17 2.02958 -0.00011 0.00000 0.01099 0.01102 2.04060 A18 2.10081 0.00003 0.00000 0.01763 0.01791 2.11871 A19 2.08622 0.00041 0.00000 0.00827 0.00754 2.09376 A20 2.08499 -0.00015 0.00000 -0.01294 -0.01266 2.07233 A21 2.10452 -0.00025 0.00000 0.00680 0.00705 2.11156 A22 2.15544 -0.00001 0.00000 -0.00045 -0.00045 2.15498 A23 2.15405 -0.00001 0.00000 -0.00023 -0.00024 2.15381 A24 1.97370 0.00002 0.00000 0.00070 0.00070 1.97439 A25 2.15187 0.00002 0.00000 0.00021 0.00021 2.15208 A26 2.15894 -0.00003 0.00000 -0.00059 -0.00059 2.15835 A27 1.97233 0.00002 0.00000 0.00039 0.00039 1.97273 A28 2.28265 0.00015 0.00000 0.02557 0.02557 2.30822 A29 2.10218 -0.00408 0.00000 -0.03867 -0.03867 2.06351 D1 -0.52833 0.00038 0.00000 0.10963 0.11028 -0.41805 D2 2.91044 -0.00008 0.00000 0.02826 0.02657 2.93701 D3 1.16574 -0.00082 0.00000 0.03219 0.03203 1.19778 D4 2.76569 0.00067 0.00000 0.09076 0.09152 2.85721 D5 -0.07873 0.00021 0.00000 0.00939 0.00781 -0.07092 D6 -1.82343 -0.00053 0.00000 0.01332 0.01328 -1.81015 D7 0.02564 0.00001 0.00000 -0.02095 -0.02150 0.00414 D8 -2.98579 0.00000 0.00000 -0.03987 -0.03991 -3.02570 D9 3.01529 -0.00022 0.00000 -0.00151 -0.00224 3.01304 D10 0.00385 -0.00023 0.00000 -0.02043 -0.02065 -0.01680 D11 0.48722 -0.00024 0.00000 -0.18876 -0.18867 0.29855 D12 -2.64536 -0.00046 0.00000 -0.24578 -0.24573 -2.89109 D13 -2.94311 0.00044 0.00000 -0.09427 -0.09653 -3.03964 D14 0.20749 0.00022 0.00000 -0.15129 -0.15358 0.05391 D15 -1.23509 0.00099 0.00000 -0.13398 -0.13322 -1.36831 D16 1.91551 0.00077 0.00000 -0.19100 -0.19028 1.72524 D17 -1.12531 0.00065 0.00000 -0.02415 -0.02338 -1.14869 D18 0.97644 0.00021 0.00000 -0.01400 -0.01490 0.96153 D19 3.03772 -0.00031 0.00000 -0.06934 -0.06921 2.96851 D20 0.02314 -0.00018 0.00000 0.17501 0.17482 0.19796 D21 -3.10167 -0.00017 0.00000 0.22022 0.22045 -2.88122 D22 -3.12781 0.00005 0.00000 0.23433 0.23380 -2.89402 D23 0.03056 0.00006 0.00000 0.27954 0.27943 0.30999 D24 -0.01635 0.00009 0.00000 0.04364 0.04327 0.02692 D25 3.12919 0.00004 0.00000 0.03725 0.03689 -3.11710 D26 3.13511 -0.00015 0.00000 -0.01895 -0.01858 3.11652 D27 -0.00253 -0.00020 0.00000 -0.02533 -0.02497 -0.02750 D28 -0.50588 0.00022 0.00000 -0.09909 -0.09821 -0.60409 D29 3.02346 -0.00025 0.00000 -0.15426 -0.15376 2.86969 D30 2.61931 0.00020 0.00000 -0.14325 -0.14271 2.47661 D31 -0.13454 -0.00027 0.00000 -0.19842 -0.19826 -0.33279 D32 -3.13972 0.00001 0.00000 -0.00810 -0.00840 3.13507 D33 -0.00746 0.00007 0.00000 -0.00739 -0.00769 -0.01515 D34 0.01965 0.00002 0.00000 0.03980 0.04011 0.05976 D35 -3.13127 0.00008 0.00000 0.04051 0.04082 -3.09046 D36 0.50040 -0.00036 0.00000 0.01592 0.01580 0.51620 D37 -2.77283 -0.00034 0.00000 0.03355 0.03313 -2.73970 D38 -3.04499 0.00010 0.00000 0.07154 0.07198 -2.97301 D39 -0.03503 0.00012 0.00000 0.08917 0.08931 0.05428 D40 -1.84085 0.00037 0.00000 0.05120 0.05120 -1.78965 Item Value Threshold Converged? Maximum Force 0.004079 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.475466 0.001800 NO RMS Displacement 0.148776 0.001200 NO Predicted change in Energy=-5.921603D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364691 0.787410 0.091309 2 6 0 -1.026749 1.175762 -1.068591 3 6 0 -1.636797 2.528801 -1.181599 4 6 0 -1.166306 3.531837 -0.191781 5 6 0 0.021589 3.126485 0.590524 6 6 0 0.170118 1.799813 0.931448 7 1 0 -2.832566 2.080911 -2.894725 8 1 0 -0.149977 -0.257970 0.288928 9 1 0 -1.304837 0.479058 -1.860143 10 6 0 -2.508758 2.806337 -2.162160 11 6 0 -1.795937 4.691015 0.045789 12 1 0 0.551148 3.914415 1.128653 13 1 0 0.784162 1.504224 1.783335 14 1 0 -1.453142 5.414202 0.770505 15 1 0 -2.691417 5.002436 -0.470602 16 1 0 -2.961313 3.779145 -2.298855 17 16 0 1.270763 3.009085 -1.406766 18 8 0 1.290997 4.379644 -1.786629 19 8 0 0.594474 1.842102 -1.971667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390866 0.000000 3 C 2.504195 1.488504 0.000000 4 C 2.873084 2.517809 1.485659 0.000000 5 C 2.422747 2.767127 2.499578 1.478989 0.000000 6 C 1.420146 2.412900 2.874253 2.459183 1.377805 7 H 4.084110 2.723056 2.136649 3.491062 4.624542 8 H 1.085345 2.160365 3.484132 3.953055 3.402195 9 H 2.187949 1.090543 2.184506 3.481678 3.843702 10 C 3.708263 2.459881 1.341209 2.492172 3.752655 11 C 4.157965 3.767027 2.491380 1.340360 2.459246 12 H 3.419504 3.849397 3.470489 2.199900 1.091261 13 H 2.167173 3.394226 3.962529 3.437532 2.153148 14 H 4.801379 4.639877 3.488550 2.133440 2.727797 15 H 4.847251 4.215702 2.781476 2.136905 3.464907 16 H 4.626642 3.468961 2.136811 2.779023 4.203829 17 S 3.139233 2.958716 2.955551 2.772863 2.358683 18 O 4.378596 4.019003 3.516199 3.049697 2.971979 19 O 2.507637 1.971781 2.464616 3.020521 2.922783 6 7 8 9 10 6 C 0.000000 7 H 4.871830 0.000000 8 H 2.179395 4.775175 0.000000 9 H 3.422406 2.443410 2.548611 0.000000 10 C 4.214246 1.080623 4.578390 2.637587 0.000000 11 C 3.606773 4.066185 5.221183 4.649122 2.989174 12 H 2.157687 5.567659 4.313411 4.917241 4.628208 13 H 1.090933 5.941173 2.492227 4.323172 5.301485 14 H 3.965436 5.142719 5.839837 5.594457 4.063965 15 H 4.517844 3.798896 5.891322 4.930961 2.778054 16 H 4.915126 1.804338 5.558644 3.718462 1.081595 17 S 2.853244 4.462381 3.945571 3.638724 3.859600 18 O 3.911501 4.849311 5.281269 4.685972 4.129704 19 O 2.934270 3.557200 3.174082 2.340451 3.255163 11 12 13 14 15 11 C 0.000000 12 H 2.698983 0.000000 13 H 4.453270 2.508371 0.000000 14 H 1.079686 2.528796 4.617281 0.000000 15 H 1.079595 3.775663 5.421934 1.800895 0.000000 16 H 2.772537 4.909531 5.989000 3.790642 2.216257 17 S 3.787275 2.786722 3.560636 4.236125 4.533070 18 O 3.603313 3.043466 4.611893 3.890957 4.240214 19 O 4.230898 3.729390 3.774941 4.946933 4.799790 16 17 18 19 16 H 0.000000 17 S 4.393096 0.000000 18 O 4.324941 1.422370 0.000000 19 O 4.062365 1.462304 2.637898 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 -0.029829 -2.110202 0.541659 2 6 0 -0.615529 -1.545137 -0.586243 3 6 0 -1.305392 -0.228439 -0.508531 4 6 0 -0.991364 0.593208 0.688744 5 6 0 0.150429 0.109793 1.494985 6 6 0 0.360271 -1.247851 1.600425 7 1 0 -2.316742 -0.406935 -2.382185 8 1 0 0.238676 -3.161557 0.564710 9 1 0 -0.776345 -2.093736 -1.514931 10 6 0 -2.107420 0.183308 -1.501535 11 6 0 -1.717296 1.652739 1.072127 12 1 0 0.576568 0.808601 2.216735 13 1 0 0.918177 -1.666414 2.439283 14 1 0 -1.488278 2.243247 1.946526 15 1 0 -2.584691 2.009082 0.537177 16 1 0 -2.612539 1.139708 -1.501256 17 16 0 1.570785 0.435449 -0.359718 18 8 0 1.528991 1.852200 -0.478906 19 8 0 1.027185 -0.637663 -1.191140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2546962 1.1073795 0.9735462 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 349.6747049772 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995035 -0.016421 0.035218 -0.091625 Ang= -11.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.104649562927E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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 -0.008213447 0.002009300 -0.006806134 2 6 -0.000212833 0.000301314 0.007252700 3 6 -0.000153841 -0.000254223 -0.001243137 4 6 -0.000370140 -0.000443038 0.000656510 5 6 -0.000802174 0.001150148 0.002025921 6 6 0.001150777 -0.003475972 -0.000059146 7 1 -0.000018674 -0.000007159 -0.000053717 8 1 0.000212924 0.000893324 -0.000129045 9 1 0.001782838 -0.003276180 0.002399931 10 6 -0.001487008 -0.000095426 0.001703415 11 6 0.000538783 0.000576341 -0.001015749 12 1 -0.001917149 -0.000386645 0.001103688 13 1 0.001372970 0.000205488 -0.001115296 14 1 0.000069296 0.000040848 0.000114141 15 1 0.000010044 -0.000078300 -0.000010406 16 1 0.000199690 0.000006979 -0.000105332 17 16 0.001403977 -0.002913286 -0.001611740 18 8 0.000519243 0.001316017 -0.001815702 19 8 0.005914724 0.004430470 -0.001290903 ------------------------------------------------------------------- Cartesian Forces: Max 0.008213447 RMS 0.002304359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013393979 RMS 0.002428079 Search for a saddle point. Step number 22 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 16 17 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04981 0.00219 0.01030 0.01174 0.01582 Eigenvalues --- 0.01795 0.01816 0.01954 0.01996 0.02354 Eigenvalues --- 0.02697 0.04095 0.04471 0.04621 0.05923 Eigenvalues --- 0.06685 0.08512 0.08635 0.08790 0.09448 Eigenvalues --- 0.10193 0.10498 0.10630 0.10916 0.12083 Eigenvalues --- 0.14164 0.14522 0.15605 0.16687 0.17110 Eigenvalues --- 0.21015 0.24782 0.25651 0.26065 0.26838 Eigenvalues --- 0.26971 0.27305 0.27724 0.27974 0.28282 Eigenvalues --- 0.30513 0.35158 0.39009 0.39926 0.45488 Eigenvalues --- 0.48104 0.49714 0.70468 0.74569 0.77852 Eigenvalues --- 0.79495 Eigenvectors required to have negative eigenvalues: R6 D4 D1 D28 D11 1 -0.50528 -0.23695 -0.23189 -0.21856 0.21262 D36 R19 D37 D12 R1 1 0.21239 0.20773 0.20670 0.18180 0.16954 RFO step: Lambda0=1.630477626D-03 Lambda=-2.74307027D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07972954 RMS(Int)= 0.00182245 Iteration 2 RMS(Cart)= 0.00315507 RMS(Int)= 0.00051797 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00051797 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62836 -0.00908 0.00000 0.00264 0.00249 2.63084 R2 2.68369 -0.00132 0.00000 -0.01826 -0.01791 2.66578 R3 2.05100 -0.00084 0.00000 -0.00135 -0.00135 2.04965 R4 2.81286 0.00056 0.00000 -0.00135 -0.00167 2.81120 R5 2.06083 -0.00010 0.00000 0.00204 0.00204 2.06287 R6 3.72613 0.00956 0.00000 -0.08159 -0.08159 3.64454 R7 2.80749 0.00077 0.00000 0.00301 0.00269 2.81018 R8 2.53452 -0.00030 0.00000 -0.00202 -0.00202 2.53249 R9 2.79488 0.00007 0.00000 0.00241 0.00240 2.79729 R10 2.53291 0.00001 0.00000 0.00047 0.00047 2.53339 R11 2.60368 0.00055 0.00000 0.01699 0.01747 2.62114 R12 2.06218 -0.00067 0.00000 -0.00191 -0.00191 2.06028 R13 2.06156 -0.00015 0.00000 -0.00135 -0.00135 2.06022 R14 2.04208 0.00005 0.00000 0.00022 0.00022 2.04230 R15 2.04392 -0.00006 0.00000 0.00016 0.00016 2.04408 R16 2.04031 0.00013 0.00000 0.00044 0.00044 2.04076 R17 2.04014 -0.00003 0.00000 -0.00011 -0.00011 2.04002 R18 2.68789 0.00176 0.00000 0.00860 0.00860 2.69649 R19 2.76335 -0.00171 0.00000 0.01800 0.01800 2.78135 A1 2.06412 0.00260 0.00000 -0.00121 -0.00210 2.06202 A2 2.11174 -0.00126 0.00000 -0.00325 -0.00287 2.10887 A3 2.09951 -0.00135 0.00000 0.00167 0.00190 2.10140 A4 2.10855 0.00040 0.00000 -0.01007 -0.01201 2.09654 A5 2.15113 -0.00404 0.00000 -0.04194 -0.04189 2.10924 A6 1.65583 0.00134 0.00000 0.00802 0.00835 1.66417 A7 2.00546 0.00325 0.00000 0.03756 0.03644 2.04190 A8 1.56582 0.00347 0.00000 0.04781 0.04778 1.61360 A9 1.66406 -0.00258 0.00000 0.01907 0.01839 1.68245 A10 2.01898 -0.00101 0.00000 -0.00699 -0.00842 2.01056 A11 2.10604 0.00117 0.00000 0.00328 0.00372 2.10977 A12 2.15709 -0.00012 0.00000 0.00522 0.00568 2.16277 A13 2.00615 -0.00006 0.00000 0.00346 0.00255 2.00870 A14 2.15701 -0.00014 0.00000 -0.00335 -0.00310 2.15391 A15 2.11831 0.00018 0.00000 0.00152 0.00178 2.12009 A16 2.07301 -0.00070 0.00000 0.00273 0.00221 2.07522 A17 2.04060 0.00011 0.00000 -0.00879 -0.00931 2.03128 A18 2.11871 0.00061 0.00000 -0.01105 -0.01140 2.10731 A19 2.09376 -0.00102 0.00000 -0.00691 -0.00708 2.08668 A20 2.07233 0.00073 0.00000 0.01204 0.01208 2.08440 A21 2.11156 0.00035 0.00000 -0.00646 -0.00645 2.10511 A22 2.15498 0.00005 0.00000 0.00048 0.00047 2.15545 A23 2.15381 -0.00005 0.00000 -0.00048 -0.00048 2.15332 A24 1.97439 -0.00001 0.00000 0.00001 0.00001 1.97441 A25 2.15208 -0.00003 0.00000 -0.00012 -0.00012 2.15196 A26 2.15835 -0.00006 0.00000 -0.00006 -0.00006 2.15829 A27 1.97273 0.00009 0.00000 0.00018 0.00018 1.97291 A28 2.30822 -0.00216 0.00000 -0.03370 -0.03370 2.27452 A29 2.06351 0.01339 0.00000 0.01939 0.01939 2.08290 D1 -0.41805 -0.00152 0.00000 -0.08889 -0.08863 -0.50668 D2 2.93701 0.00037 0.00000 -0.00901 -0.01051 2.92651 D3 1.19778 0.00339 0.00000 -0.02928 -0.02945 1.16833 D4 2.85721 -0.00140 0.00000 -0.06537 -0.06491 2.79230 D5 -0.07092 0.00049 0.00000 0.01451 0.01322 -0.05770 D6 -1.81015 0.00351 0.00000 -0.00575 -0.00572 -1.81588 D7 0.00414 0.00153 0.00000 0.02741 0.02700 0.03114 D8 -3.02570 0.00092 0.00000 0.04118 0.04123 -2.98447 D9 3.01304 0.00141 0.00000 0.00366 0.00301 3.01605 D10 -0.01680 0.00080 0.00000 0.01744 0.01724 0.00044 D11 0.29855 0.00083 0.00000 0.11947 0.11941 0.41796 D12 -2.89109 0.00194 0.00000 0.15323 0.15333 -2.73776 D13 -3.03964 -0.00173 0.00000 0.03713 0.03536 -3.00428 D14 0.05391 -0.00062 0.00000 0.07089 0.06928 0.12319 D15 -1.36831 -0.00282 0.00000 0.08203 0.08233 -1.28598 D16 1.72524 -0.00171 0.00000 0.11579 0.11626 1.84149 D17 -1.14869 -0.00249 0.00000 -0.00362 -0.00330 -1.15199 D18 0.96153 -0.00169 0.00000 -0.00876 -0.00926 0.95227 D19 2.96851 0.00183 0.00000 0.03454 0.03473 3.00324 D20 0.19796 -0.00052 0.00000 -0.08931 -0.08951 0.10845 D21 -2.88122 -0.00009 0.00000 -0.11875 -0.11867 -2.99989 D22 -2.89402 -0.00171 0.00000 -0.12410 -0.12452 -3.01854 D23 0.30999 -0.00128 0.00000 -0.15354 -0.15368 0.15631 D24 0.02692 -0.00060 0.00000 -0.02617 -0.02637 0.00055 D25 -3.11710 -0.00041 0.00000 -0.02061 -0.02082 -3.13792 D26 3.11652 0.00058 0.00000 0.01001 0.01022 3.12674 D27 -0.02750 0.00077 0.00000 0.01557 0.01577 -0.01173 D28 -0.60409 0.00138 0.00000 0.03501 0.03545 -0.56864 D29 2.86969 0.00119 0.00000 0.09117 0.09141 2.96110 D30 2.47661 0.00094 0.00000 0.06354 0.06380 2.54040 D31 -0.33279 0.00075 0.00000 0.11970 0.11976 -0.21303 D32 3.13507 -0.00025 0.00000 0.00515 0.00497 3.14004 D33 -0.01515 -0.00021 0.00000 0.00536 0.00519 -0.00996 D34 0.05976 0.00021 0.00000 -0.02617 -0.02600 0.03376 D35 -3.09046 0.00025 0.00000 -0.02596 -0.02578 -3.11624 D36 0.51620 -0.00143 0.00000 -0.00143 -0.00132 0.51488 D37 -2.73970 -0.00079 0.00000 -0.01432 -0.01452 -2.75422 D38 -2.97301 -0.00135 0.00000 -0.05959 -0.05921 -3.03222 D39 0.05428 -0.00070 0.00000 -0.07247 -0.07241 -0.01813 D40 -1.78965 -0.00248 0.00000 -0.01368 -0.01368 -1.80333 Item Value Threshold Converged? Maximum Force 0.013394 0.000450 NO RMS Force 0.002428 0.000300 NO Maximum Displacement 0.272462 0.001800 NO RMS Displacement 0.079971 0.001200 NO Predicted change in Energy=-7.587577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369046 0.784973 0.060395 2 6 0 -0.975228 1.199754 -1.122260 3 6 0 -1.642340 2.527498 -1.193495 4 6 0 -1.157404 3.533172 -0.211217 5 6 0 0.011984 3.112145 0.592799 6 6 0 0.150749 1.772274 0.923551 7 1 0 -2.934792 2.037791 -2.822126 8 1 0 -0.168534 -0.265084 0.243681 9 1 0 -1.212083 0.483309 -1.911088 10 6 0 -2.596738 2.769850 -2.102538 11 6 0 -1.744348 4.723639 -0.022743 12 1 0 0.492778 3.886508 1.191003 13 1 0 0.757283 1.471272 1.778008 14 1 0 -1.391455 5.452095 0.692134 15 1 0 -2.611531 5.056959 -0.572549 16 1 0 -3.105494 3.720185 -2.192308 17 16 0 1.311117 3.043235 -1.326924 18 8 0 1.333686 4.408306 -1.741867 19 8 0 0.642152 1.876832 -1.925481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392183 0.000000 3 C 2.495980 1.487622 0.000000 4 C 2.871912 2.511579 1.487082 0.000000 5 C 2.417513 2.751954 2.503886 1.480260 0.000000 6 C 1.410669 2.404359 2.875312 2.469762 1.387050 7 H 4.057281 2.726122 2.136043 3.494584 4.636748 8 H 1.084628 2.159236 3.469308 3.951144 3.400021 9 H 2.165285 1.091625 2.208794 3.492022 3.831262 10 C 3.685191 2.460781 1.340137 2.496285 3.766621 11 C 4.172704 3.770710 2.490803 1.340611 2.461810 12 H 3.411823 3.837300 3.477279 2.194121 1.090252 13 H 2.165598 3.389228 3.962782 3.445935 2.157002 14 H 4.819382 4.641947 3.488811 2.133797 2.730362 15 H 4.866130 4.225838 2.779042 2.137048 3.467444 16 H 4.601988 3.469238 2.135637 2.784736 4.224358 17 S 3.138048 2.944093 3.001117 2.752896 2.319015 18 O 4.390443 4.001225 3.562988 3.051930 2.979529 19 O 2.481609 1.928605 2.485574 2.986732 2.874865 6 7 8 9 10 6 C 0.000000 7 H 4.860160 0.000000 8 H 2.171403 4.728064 0.000000 9 H 3.399106 2.492816 2.508409 0.000000 10 C 4.207263 1.080739 4.540016 2.679962 0.000000 11 C 3.632826 4.058015 5.238466 4.672211 2.978155 12 H 2.158356 5.592065 4.309346 4.910324 4.651822 13 H 1.090221 5.925672 2.495241 4.296964 5.290973 14 H 3.996628 5.137059 5.863683 5.612288 4.056764 15 H 4.545070 3.778951 5.912580 4.966731 2.751718 16 H 4.909791 1.804511 5.517440 3.760513 1.081678 17 S 2.833096 4.612406 3.949828 3.641566 3.993451 18 O 3.930961 5.000620 5.295247 4.681365 4.273506 19 O 2.892990 3.691125 3.154407 2.319547 3.364408 11 12 13 14 15 11 C 0.000000 12 H 2.679310 0.000000 13 H 4.480933 2.499581 0.000000 14 H 1.079921 2.500054 4.652220 0.000000 15 H 1.079535 3.757234 5.452631 1.801150 0.000000 16 H 2.750754 4.941864 5.978467 3.775903 2.157448 17 S 3.722972 2.778623 3.523975 4.145251 4.473403 18 O 3.539650 3.095340 4.620382 3.800033 4.165668 19 O 4.173741 3.711278 3.727408 4.875447 4.746587 16 17 18 19 16 H 0.000000 17 S 4.551221 0.000000 18 O 4.514723 1.426922 0.000000 19 O 4.184973 1.471829 2.630645 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 -0.168529 -2.088607 0.571396 2 6 0 -0.724844 -1.487081 -0.554149 3 6 0 -1.366911 -0.149566 -0.445419 4 6 0 -0.901045 0.685635 0.693362 5 6 0 0.231547 0.122776 1.462514 6 6 0 0.336148 -1.254356 1.590863 7 1 0 -2.607880 -0.359742 -2.171253 8 1 0 0.007866 -3.158413 0.600010 9 1 0 -0.944996 -2.071016 -1.449804 10 6 0 -2.283861 0.247863 -1.338291 11 6 0 -1.474617 1.846558 1.040513 12 1 0 0.703260 0.787389 2.186686 13 1 0 0.906499 -1.693938 2.409429 14 1 0 -1.135661 2.450989 1.868765 15 1 0 -2.315835 2.277807 0.519196 16 1 0 -2.773271 1.211723 -1.299814 17 16 0 1.597561 0.315921 -0.401497 18 8 0 1.657613 1.727142 -0.603870 19 8 0 0.931353 -0.732000 -1.191630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2742647 1.1061546 0.9556130 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 349.7116717809 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998892 0.013715 -0.024928 0.037480 Ang= 5.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.974848140959E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-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 -0.000848938 -0.000090185 0.000237289 2 6 -0.000298318 0.000224569 0.000344882 3 6 0.000360349 -0.000180138 -0.000181194 4 6 0.000308515 -0.000320341 -0.000287644 5 6 -0.000372532 0.000223109 0.000253802 6 6 0.000319602 -0.000394060 -0.000293259 7 1 -0.000011110 -0.000000149 -0.000000885 8 1 0.000130766 0.000008549 0.000068083 9 1 0.000475105 0.000020481 -0.000185890 10 6 -0.000525133 -0.000261332 0.000346632 11 6 0.000310768 0.000382684 -0.000227924 12 1 -0.000330350 -0.000046731 0.000354027 13 1 0.000241633 -0.000044251 -0.000146594 14 1 0.000009922 0.000012542 -0.000019252 15 1 -0.000033540 0.000026713 0.000035965 16 1 -0.000012058 0.000012690 -0.000051380 17 16 -0.000036631 -0.000314778 -0.000080680 18 8 0.000164987 0.000120101 -0.000203885 19 8 0.000146965 0.000620526 0.000037910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848938 RMS 0.000267569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001238849 RMS 0.000219815 Search for a saddle point. Step number 23 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 10 17 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04432 0.00178 0.01037 0.01167 0.01533 Eigenvalues --- 0.01724 0.01795 0.01887 0.01988 0.02357 Eigenvalues --- 0.02686 0.04099 0.04474 0.04625 0.06136 Eigenvalues --- 0.06740 0.08514 0.08636 0.08840 0.09522 Eigenvalues --- 0.10167 0.10441 0.10630 0.10919 0.12134 Eigenvalues --- 0.14183 0.14580 0.15597 0.16664 0.17196 Eigenvalues --- 0.21030 0.24792 0.25656 0.26116 0.26838 Eigenvalues --- 0.26972 0.27365 0.27775 0.27975 0.28352 Eigenvalues --- 0.30666 0.35251 0.39009 0.40128 0.45485 Eigenvalues --- 0.48145 0.49958 0.70640 0.74734 0.77864 Eigenvalues --- 0.79511 Eigenvectors required to have negative eigenvalues: R6 D4 D1 D11 D36 1 -0.50279 -0.23648 -0.23540 0.22871 0.21209 D37 D28 R19 D12 A9 1 0.20782 -0.20686 0.20346 0.18981 0.16826 RFO step: Lambda0=1.114961265D-05 Lambda=-4.46714178D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09580943 RMS(Int)= 0.00185627 Iteration 2 RMS(Cart)= 0.00322824 RMS(Int)= 0.00044090 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00044090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63084 -0.00006 0.00000 0.00341 0.00361 2.63445 R2 2.66578 -0.00025 0.00000 0.00023 0.00067 2.66645 R3 2.04965 0.00003 0.00000 -0.00022 -0.00022 2.04943 R4 2.81120 -0.00029 0.00000 0.00112 0.00091 2.81211 R5 2.06287 0.00002 0.00000 0.00007 0.00007 2.06294 R6 3.64454 0.00048 0.00000 -0.01669 -0.01669 3.62785 R7 2.81018 0.00009 0.00000 -0.00018 -0.00063 2.80955 R8 2.53249 0.00015 0.00000 0.00009 0.00009 2.53258 R9 2.79729 -0.00009 0.00000 -0.00224 -0.00241 2.79488 R10 2.53339 0.00022 0.00000 0.00188 0.00188 2.53527 R11 2.62114 0.00016 0.00000 -0.00179 -0.00156 2.61958 R12 2.06028 0.00002 0.00000 0.00075 0.00075 2.06103 R13 2.06022 0.00003 0.00000 0.00091 0.00091 2.06113 R14 2.04230 0.00000 0.00000 -0.00026 -0.00026 2.04205 R15 2.04408 0.00002 0.00000 -0.00025 -0.00025 2.04383 R16 2.04076 0.00000 0.00000 0.00016 0.00016 2.04091 R17 2.04002 0.00002 0.00000 0.00018 0.00018 2.04021 R18 2.69649 0.00018 0.00000 -0.00247 -0.00247 2.69402 R19 2.78135 -0.00021 0.00000 -0.00283 -0.00283 2.77852 A1 2.06202 0.00003 0.00000 -0.00506 -0.00546 2.05656 A2 2.10887 0.00010 0.00000 0.00497 0.00516 2.11403 A3 2.10140 -0.00014 0.00000 -0.00065 -0.00043 2.10097 A4 2.09654 0.00015 0.00000 -0.00882 -0.00976 2.08678 A5 2.10924 -0.00023 0.00000 0.01005 0.01046 2.11970 A6 1.66417 0.00035 0.00000 0.01487 0.01498 1.67915 A7 2.04190 0.00008 0.00000 -0.00420 -0.00373 2.03818 A8 1.61360 -0.00008 0.00000 0.01178 0.01182 1.62542 A9 1.68245 -0.00029 0.00000 -0.01687 -0.01694 1.66550 A10 2.01056 -0.00011 0.00000 0.00247 0.00039 2.01095 A11 2.10977 -0.00008 0.00000 -0.00509 -0.00412 2.10565 A12 2.16277 0.00020 0.00000 0.00285 0.00382 2.16659 A13 2.00870 0.00002 0.00000 0.00469 0.00266 2.01136 A14 2.15391 0.00019 0.00000 -0.00009 0.00087 2.15478 A15 2.12009 -0.00022 0.00000 -0.00414 -0.00318 2.11691 A16 2.07522 0.00012 0.00000 0.01525 0.01410 2.08933 A17 2.03128 -0.00003 0.00000 -0.00078 -0.00028 2.03100 A18 2.10731 -0.00005 0.00000 -0.00623 -0.00586 2.10146 A19 2.08668 -0.00009 0.00000 0.00504 0.00465 2.09133 A20 2.08440 0.00002 0.00000 -0.00301 -0.00279 2.08161 A21 2.10511 0.00007 0.00000 -0.00154 -0.00135 2.10376 A22 2.15545 -0.00002 0.00000 0.00003 0.00003 2.15548 A23 2.15332 0.00005 0.00000 0.00126 0.00126 2.15458 A24 1.97441 -0.00003 0.00000 -0.00128 -0.00128 1.97312 A25 2.15196 -0.00002 0.00000 -0.00004 -0.00004 2.15192 A26 2.15829 0.00005 0.00000 0.00092 0.00092 2.15921 A27 1.97291 -0.00003 0.00000 -0.00090 -0.00090 1.97201 A28 2.27452 -0.00010 0.00000 0.01376 0.01376 2.28828 A29 2.08290 0.00124 0.00000 0.01520 0.01520 2.09810 D1 -0.50668 -0.00013 0.00000 -0.02266 -0.02233 -0.52901 D2 2.92651 -0.00016 0.00000 -0.01003 -0.00977 2.91674 D3 1.16833 0.00001 0.00000 -0.00147 -0.00138 1.16695 D4 2.79230 0.00001 0.00000 -0.01721 -0.01705 2.77525 D5 -0.05770 -0.00003 0.00000 -0.00458 -0.00449 -0.06219 D6 -1.81588 0.00014 0.00000 0.00399 0.00391 -1.81197 D7 0.03114 0.00011 0.00000 -0.01033 -0.01036 0.02079 D8 -2.98447 0.00009 0.00000 -0.01467 -0.01487 -2.99934 D9 3.01605 0.00000 0.00000 -0.01523 -0.01507 3.00098 D10 0.00044 -0.00002 0.00000 -0.01957 -0.01959 -0.01915 D11 0.41796 0.00022 0.00000 0.09512 0.09505 0.51300 D12 -2.73776 0.00030 0.00000 0.11212 0.11201 -2.62574 D13 -3.00428 0.00020 0.00000 0.08534 0.08545 -2.91883 D14 0.12319 0.00029 0.00000 0.10234 0.10242 0.22561 D15 -1.28598 -0.00016 0.00000 0.07194 0.07202 -1.21396 D16 1.84149 -0.00007 0.00000 0.08894 0.08899 1.93048 D17 -1.15199 -0.00019 0.00000 0.04193 0.04224 -1.10976 D18 0.95227 -0.00001 0.00000 0.03616 0.03582 0.98809 D19 3.00324 0.00003 0.00000 0.03186 0.03189 3.03513 D20 0.10845 -0.00032 0.00000 -0.12633 -0.12624 -0.01779 D21 -2.99989 -0.00025 0.00000 -0.14158 -0.14156 -3.14144 D22 -3.01854 -0.00040 0.00000 -0.14384 -0.14380 3.12085 D23 0.15631 -0.00033 0.00000 -0.15909 -0.15912 -0.00281 D24 0.00055 -0.00004 0.00000 -0.01386 -0.01385 -0.01331 D25 -3.13792 -0.00002 0.00000 -0.01713 -0.01713 3.12814 D26 3.12674 0.00005 0.00000 0.00466 0.00466 3.13140 D27 -0.01173 0.00007 0.00000 0.00139 0.00138 -0.01034 D28 -0.56864 0.00036 0.00000 0.09824 0.09830 -0.47035 D29 2.96110 0.00029 0.00000 0.07780 0.07767 3.03878 D30 2.54040 0.00030 0.00000 0.11324 0.11333 2.65374 D31 -0.21303 0.00023 0.00000 0.09280 0.09271 -0.12032 D32 3.14004 -0.00001 0.00000 0.00543 0.00542 -3.13773 D33 -0.00996 -0.00001 0.00000 0.00327 0.00325 -0.00671 D34 0.03376 0.00006 0.00000 -0.01093 -0.01091 0.02284 D35 -3.11624 0.00006 0.00000 -0.01309 -0.01308 -3.12932 D36 0.51488 -0.00027 0.00000 -0.02552 -0.02588 0.48899 D37 -2.75422 -0.00025 0.00000 -0.02124 -0.02141 -2.77563 D38 -3.03222 -0.00019 0.00000 -0.00263 -0.00290 -3.03512 D39 -0.01813 -0.00018 0.00000 0.00165 0.00158 -0.01656 D40 -1.80333 -0.00046 0.00000 -0.05951 -0.05951 -1.86283 Item Value Threshold Converged? Maximum Force 0.001239 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.259120 0.001800 NO RMS Displacement 0.095755 0.001200 NO Predicted change in Energy=-2.585455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355546 0.769893 0.023529 2 6 0 -0.944124 1.208793 -1.161559 3 6 0 -1.658611 2.513905 -1.187055 4 6 0 -1.151362 3.532578 -0.230274 5 6 0 -0.026549 3.091703 0.622851 6 6 0 0.121805 1.746547 0.923127 7 1 0 -3.038756 1.969969 -2.723864 8 1 0 -0.130964 -0.279063 0.182965 9 1 0 -1.144247 0.522311 -1.986435 10 6 0 -2.684242 2.714925 -2.025964 11 6 0 -1.672958 4.763214 -0.114563 12 1 0 0.425052 3.852668 1.260429 13 1 0 0.704006 1.433318 1.790628 14 1 0 -1.300133 5.502365 0.579027 15 1 0 -2.500097 5.121769 -0.708602 16 1 0 -3.242614 3.639942 -2.073996 17 16 0 1.329205 3.081615 -1.274304 18 8 0 1.406896 4.458995 -1.633702 19 8 0 0.653996 1.949265 -1.925264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394092 0.000000 3 C 2.490998 1.488106 0.000000 4 C 2.886203 2.512015 1.486751 0.000000 5 C 2.420378 2.751620 2.504643 1.478985 0.000000 6 C 1.411026 2.402353 2.865586 2.478143 1.386225 7 H 4.023427 2.721703 2.135989 3.495997 4.640278 8 H 1.084512 2.163952 3.465737 3.967441 3.400951 9 H 2.173316 1.091662 2.206814 3.485092 3.828759 10 C 3.661474 2.458381 1.340185 2.498555 3.771142 11 C 4.207286 3.776414 2.491954 1.341609 2.459348 12 H 3.412148 3.838065 3.481970 2.193110 1.090649 13 H 2.164584 3.388533 3.951737 3.454465 2.155842 14 H 4.857686 4.646627 3.489763 2.134751 2.726762 15 H 4.906521 4.235281 2.781721 2.138554 3.465888 16 H 4.579515 3.467864 2.136279 2.790014 4.232804 17 S 3.141149 2.947575 3.042524 2.728842 2.331816 18 O 4.411586 4.039063 3.657896 3.061461 3.002712 19 O 2.491564 1.919774 2.492373 2.939250 2.874229 6 7 8 9 10 6 C 0.000000 7 H 4.831108 0.000000 8 H 2.171366 4.686476 0.000000 9 H 3.401057 2.495732 2.524924 0.000000 10 C 4.184350 1.080604 4.512489 2.679684 0.000000 11 C 3.660362 4.059073 5.281176 4.665693 2.978528 12 H 2.154408 5.605097 4.305959 4.908778 4.665034 13 H 1.090701 5.888709 2.492791 4.302578 5.262044 14 H 4.030692 5.139039 5.911745 5.604180 4.058516 15 H 4.574826 3.779588 5.964619 4.962480 2.749955 16 H 4.887433 1.803523 5.489521 3.759047 1.081546 17 S 2.840585 4.734560 3.943334 3.629756 4.099659 18 O 3.942868 5.210329 5.302310 4.704278 4.464645 19 O 2.904763 3.778176 3.166424 2.296436 3.426399 11 12 13 14 15 11 C 0.000000 12 H 2.668585 0.000000 13 H 4.513083 2.492424 0.000000 14 H 1.080005 2.482352 4.694858 0.000000 15 H 1.079631 3.747559 5.487905 1.800765 0.000000 16 H 2.750443 4.961393 5.948136 3.778940 2.147428 17 S 3.631220 2.799444 3.535755 4.025952 4.375592 18 O 3.447584 3.115710 4.623290 3.648670 4.069359 19 O 4.075740 3.718063 3.751874 4.765985 4.636093 16 17 18 19 16 H 0.000000 17 S 4.674694 0.000000 18 O 4.741588 1.425615 0.000000 19 O 4.250186 1.470330 2.636401 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 -0.434144 -2.054339 0.572188 2 6 0 -0.932342 -1.375802 -0.539062 3 6 0 -1.421650 0.021378 -0.387655 4 6 0 -0.761449 0.811017 0.685207 5 6 0 0.268088 0.085011 1.460039 6 6 0 0.190121 -1.293516 1.583343 7 1 0 -2.859635 -0.085729 -1.963464 8 1 0 -0.386914 -3.137625 0.592829 9 1 0 -1.235971 -1.908089 -1.442504 10 6 0 -2.393027 0.494670 -1.180445 11 6 0 -1.073976 2.085455 0.964581 12 1 0 0.833596 0.672849 2.184031 13 1 0 0.705413 -1.807247 2.395859 14 1 0 -0.590229 2.657719 1.742344 15 1 0 -1.825670 2.648641 0.432244 16 1 0 -2.790836 1.497348 -1.102169 17 16 0 1.619502 0.096106 -0.440204 18 8 0 1.926222 1.476554 -0.620942 19 8 0 0.772339 -0.816405 -1.222194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2944613 1.0995270 0.9359869 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 349.4551024965 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997320 0.005088 -0.017823 0.070770 Ang= 8.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.956198335251E-02 A.U. after 16 cycles NFock= 15 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 -0.000663021 0.001065550 -0.002135595 2 6 -0.000148841 -0.000246137 0.001683160 3 6 0.000175162 0.000320690 -0.000422099 4 6 -0.000215806 0.000225054 0.000348301 5 6 0.000320792 0.000071695 0.000151581 6 6 -0.000279831 -0.000602507 0.000206364 7 1 0.000030535 0.000012704 -0.000034298 8 1 -0.000166676 0.000190424 -0.000209675 9 1 0.000395381 -0.000623072 0.000560721 10 6 -0.000106607 0.000006078 0.000368520 11 6 -0.000079429 -0.000207622 -0.000263654 12 1 -0.000248532 0.000008340 -0.000012388 13 1 0.000214015 0.000104004 -0.000236326 14 1 -0.000006850 -0.000015021 0.000040723 15 1 0.000029943 -0.000054663 -0.000012384 16 1 0.000034816 -0.000020620 0.000057408 17 16 0.000174723 -0.000306836 -0.000116957 18 8 -0.000183715 -0.000064477 0.000011063 19 8 0.000723941 0.000136416 0.000015536 ------------------------------------------------------------------- Cartesian Forces: Max 0.002135595 RMS 0.000465225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002513665 RMS 0.000355779 Search for a saddle point. Step number 24 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 9 10 12 17 18 19 20 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03361 0.00210 0.00904 0.01167 0.01543 Eigenvalues --- 0.01677 0.01790 0.01933 0.02009 0.02466 Eigenvalues --- 0.02754 0.04094 0.04475 0.04620 0.06595 Eigenvalues --- 0.06762 0.08513 0.08636 0.08801 0.09493 Eigenvalues --- 0.10181 0.10461 0.10631 0.10917 0.12143 Eigenvalues --- 0.14171 0.14605 0.15500 0.16614 0.17150 Eigenvalues --- 0.21078 0.24814 0.25652 0.26138 0.26838 Eigenvalues --- 0.26972 0.27382 0.27793 0.27976 0.28394 Eigenvalues --- 0.30715 0.35312 0.39032 0.40301 0.45531 Eigenvalues --- 0.48192 0.50523 0.70776 0.74890 0.77874 Eigenvalues --- 0.79527 Eigenvectors required to have negative eigenvalues: R6 D1 D11 D28 D36 1 -0.49999 -0.25366 0.23350 -0.22092 0.21281 D4 D37 R19 D12 A28 1 -0.21115 0.20814 0.19428 0.18282 -0.18033 RFO step: Lambda0=1.027082463D-05 Lambda=-6.81567161D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00586610 RMS(Int)= 0.00003475 Iteration 2 RMS(Cart)= 0.00005032 RMS(Int)= 0.00001077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63445 -0.00251 0.00000 -0.00292 -0.00292 2.63153 R2 2.66645 -0.00017 0.00000 -0.00203 -0.00203 2.66443 R3 2.04943 -0.00025 0.00000 -0.00011 -0.00011 2.04932 R4 2.81211 0.00022 0.00000 -0.00119 -0.00119 2.81092 R5 2.06294 -0.00010 0.00000 -0.00001 -0.00001 2.06293 R6 3.62785 0.00054 0.00000 -0.00334 -0.00334 3.62451 R7 2.80955 -0.00011 0.00000 0.00023 0.00023 2.80978 R8 2.53258 -0.00021 0.00000 -0.00028 -0.00028 2.53230 R9 2.79488 0.00004 0.00000 0.00110 0.00110 2.79598 R10 2.53527 -0.00025 0.00000 -0.00045 -0.00045 2.53482 R11 2.61958 0.00009 0.00000 0.00164 0.00164 2.62123 R12 2.06103 -0.00010 0.00000 -0.00033 -0.00033 2.06070 R13 2.06113 -0.00010 0.00000 -0.00058 -0.00058 2.06055 R14 2.04205 0.00000 0.00000 0.00003 0.00003 2.04207 R15 2.04383 -0.00004 0.00000 0.00001 0.00001 2.04384 R16 2.04091 0.00001 0.00000 0.00008 0.00008 2.04099 R17 2.04021 -0.00003 0.00000 -0.00006 -0.00006 2.04015 R18 2.69402 -0.00008 0.00000 0.00117 0.00117 2.69519 R19 2.77852 -0.00034 0.00000 0.00222 0.00222 2.78074 A1 2.05656 0.00056 0.00000 0.00274 0.00274 2.05930 A2 2.11403 -0.00052 0.00000 -0.00427 -0.00427 2.10976 A3 2.10097 -0.00003 0.00000 0.00156 0.00156 2.10253 A4 2.08678 0.00004 0.00000 -0.00043 -0.00042 2.08635 A5 2.11970 -0.00065 0.00000 -0.00976 -0.00976 2.10994 A6 1.67915 -0.00048 0.00000 -0.00639 -0.00640 1.67276 A7 2.03818 0.00059 0.00000 0.00890 0.00887 2.04705 A8 1.62542 0.00066 0.00000 0.00778 0.00777 1.63319 A9 1.66550 -0.00004 0.00000 0.00372 0.00365 1.66915 A10 2.01095 0.00003 0.00000 -0.00048 -0.00049 2.01046 A11 2.10565 0.00021 0.00000 0.00045 0.00043 2.10608 A12 2.16659 -0.00025 0.00000 0.00000 -0.00001 2.16657 A13 2.01136 -0.00016 0.00000 -0.00036 -0.00036 2.01100 A14 2.15478 -0.00029 0.00000 -0.00178 -0.00178 2.15300 A15 2.11691 0.00045 0.00000 0.00220 0.00220 2.11910 A16 2.08933 -0.00029 0.00000 -0.00127 -0.00127 2.08805 A17 2.03100 0.00001 0.00000 -0.00243 -0.00244 2.02856 A18 2.10146 0.00028 0.00000 0.00055 0.00053 2.10199 A19 2.09133 -0.00014 0.00000 -0.00249 -0.00250 2.08884 A20 2.08161 0.00014 0.00000 0.00211 0.00211 2.08372 A21 2.10376 0.00000 0.00000 -0.00030 -0.00031 2.10344 A22 2.15548 0.00003 0.00000 0.00016 0.00016 2.15564 A23 2.15458 -0.00007 0.00000 -0.00055 -0.00055 2.15403 A24 1.97312 0.00004 0.00000 0.00039 0.00039 1.97351 A25 2.15192 0.00001 0.00000 -0.00002 -0.00002 2.15190 A26 2.15921 -0.00006 0.00000 -0.00034 -0.00034 2.15887 A27 1.97201 0.00005 0.00000 0.00036 0.00036 1.97238 A28 2.28828 -0.00029 0.00000 -0.00631 -0.00631 2.28197 A29 2.09810 0.00003 0.00000 -0.00380 -0.00380 2.09430 D1 -0.52901 -0.00003 0.00000 -0.00061 -0.00060 -0.52962 D2 2.91674 -0.00003 0.00000 0.00281 0.00280 2.91954 D3 1.16695 0.00047 0.00000 0.00463 0.00462 1.17157 D4 2.77525 -0.00009 0.00000 -0.00105 -0.00104 2.77421 D5 -0.06219 -0.00010 0.00000 0.00236 0.00236 -0.05983 D6 -1.81197 0.00040 0.00000 0.00419 0.00418 -1.80779 D7 0.02079 0.00010 0.00000 -0.00190 -0.00191 0.01888 D8 -2.99934 0.00015 0.00000 0.00449 0.00449 -2.99485 D9 3.00098 0.00012 0.00000 -0.00203 -0.00204 2.99895 D10 -0.01915 0.00017 0.00000 0.00436 0.00436 -0.01479 D11 0.51300 -0.00011 0.00000 -0.00065 -0.00065 0.51235 D12 -2.62574 0.00011 0.00000 0.00891 0.00891 -2.61683 D13 -2.91883 -0.00031 0.00000 -0.00702 -0.00706 -2.92589 D14 0.22561 -0.00009 0.00000 0.00253 0.00250 0.22811 D15 -1.21396 0.00006 0.00000 0.00228 0.00230 -1.21166 D16 1.93048 0.00027 0.00000 0.01184 0.01186 1.94234 D17 -1.10976 -0.00019 0.00000 -0.01125 -0.01124 -1.12100 D18 0.98809 -0.00011 0.00000 -0.01126 -0.01128 0.97681 D19 3.03513 0.00057 0.00000 -0.00081 -0.00080 3.03434 D20 -0.01779 0.00019 0.00000 0.00314 0.00314 -0.01465 D21 -3.14144 0.00018 0.00000 -0.00131 -0.00131 3.14043 D22 3.12085 -0.00003 0.00000 -0.00679 -0.00679 3.11405 D23 -0.00281 -0.00005 0.00000 -0.01124 -0.01124 -0.01405 D24 -0.01331 -0.00016 0.00000 -0.00905 -0.00905 -0.02236 D25 3.12814 -0.00014 0.00000 -0.00692 -0.00692 3.12122 D26 3.13140 0.00008 0.00000 0.00140 0.00140 3.13280 D27 -0.01034 0.00010 0.00000 0.00353 0.00353 -0.00681 D28 -0.47035 0.00010 0.00000 -0.00551 -0.00550 -0.47585 D29 3.03878 0.00007 0.00000 0.00339 0.00338 3.04216 D30 2.65374 0.00011 0.00000 -0.00120 -0.00120 2.65254 D31 -0.12032 0.00007 0.00000 0.00769 0.00769 -0.11264 D32 -3.13773 -0.00003 0.00000 -0.00076 -0.00076 -3.13849 D33 -0.00671 -0.00001 0.00000 -0.00015 -0.00015 -0.00685 D34 0.02284 -0.00003 0.00000 -0.00544 -0.00544 0.01741 D35 -3.12932 -0.00001 0.00000 -0.00483 -0.00483 -3.13415 D36 0.48899 -0.00008 0.00000 0.00485 0.00485 0.49385 D37 -2.77563 -0.00011 0.00000 -0.00145 -0.00145 -2.77707 D38 -3.03512 -0.00010 0.00000 -0.00505 -0.00506 -3.04018 D39 -0.01656 -0.00014 0.00000 -0.01136 -0.01136 -0.02792 D40 -1.86283 0.00030 0.00000 0.01594 0.01594 -1.84689 Item Value Threshold Converged? Maximum Force 0.002514 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.020025 0.001800 NO RMS Displacement 0.005865 0.001200 NO Predicted change in Energy=-2.899295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356018 0.773465 0.019847 2 6 0 -0.941842 1.212519 -1.164732 3 6 0 -1.656038 2.517073 -1.190115 4 6 0 -1.150406 3.534156 -0.230598 5 6 0 -0.024300 3.092315 0.621330 6 6 0 0.121005 1.746085 0.922304 7 1 0 -3.040981 1.971984 -2.722147 8 1 0 -0.134164 -0.276617 0.175241 9 1 0 -1.139165 0.517914 -1.983450 10 6 0 -2.686759 2.715963 -2.023033 11 6 0 -1.672444 4.764516 -0.116730 12 1 0 0.422396 3.853011 1.262379 13 1 0 0.704862 1.432125 1.788042 14 1 0 -1.302550 5.503481 0.578691 15 1 0 -2.497424 5.122708 -0.713924 16 1 0 -3.248640 3.639131 -2.065569 17 16 0 1.332546 3.078690 -1.267350 18 8 0 1.396299 4.455359 -1.634586 19 8 0 0.664380 1.940834 -1.918625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392546 0.000000 3 C 2.488821 1.487475 0.000000 4 C 2.883607 2.511196 1.486874 0.000000 5 C 2.418446 2.750552 2.504956 1.479568 0.000000 6 C 1.409954 2.402094 2.866115 2.478481 1.387095 7 H 4.020448 2.721895 2.135957 3.496065 4.640511 8 H 1.084453 2.159953 3.461936 3.964776 3.400113 9 H 2.166062 1.091655 2.212053 3.488601 3.828230 10 C 3.657733 2.457999 1.340036 2.498528 3.771337 11 C 4.204773 3.774754 2.490667 1.341370 2.461172 12 H 3.410779 3.837214 3.481284 2.191884 1.090477 13 H 2.164674 3.388029 3.952263 3.454774 2.156183 14 H 4.856056 4.645642 3.488876 2.134557 2.729370 15 H 4.903056 4.232333 2.779212 2.138120 3.467239 16 H 4.574742 3.467171 2.135841 2.789395 4.232588 17 S 3.134036 2.943801 3.041876 2.728984 2.325582 18 O 4.400466 4.025379 3.642975 3.050493 2.994186 19 O 2.482264 1.918006 2.499424 2.946449 2.872553 6 7 8 9 10 6 C 0.000000 7 H 4.830239 0.000000 8 H 2.171299 4.679812 0.000000 9 H 3.397034 2.505373 2.510230 0.000000 10 C 4.183206 1.080619 4.505961 2.688500 0.000000 11 C 3.661554 4.057009 5.278691 4.669332 2.976474 12 H 2.155371 5.604434 4.306443 4.908844 4.664081 13 H 1.090396 5.887664 2.494974 4.296554 5.260763 14 H 4.032691 5.137036 5.910789 5.607774 4.056508 15 H 4.575478 3.775643 5.960564 4.965954 2.746277 16 H 4.885235 1.803773 5.482178 3.768106 1.081554 17 S 2.835181 4.740144 3.935783 3.630389 4.105781 18 O 3.937541 5.199942 5.292390 4.696143 4.455082 19 O 2.898976 3.791611 3.152624 2.298191 3.441200 11 12 13 14 15 11 C 0.000000 12 H 2.668546 0.000000 13 H 4.514927 2.493350 0.000000 14 H 1.080047 2.483328 4.697677 0.000000 15 H 1.079599 3.747433 5.489524 1.800990 0.000000 16 H 2.747519 4.959585 5.945702 3.775603 2.142959 17 S 3.632616 2.797763 3.527121 4.028797 4.376410 18 O 3.437535 3.115079 4.618702 3.644302 4.056360 19 O 4.084207 3.719376 3.741631 4.774709 4.644635 16 17 18 19 16 H 0.000000 17 S 4.683856 0.000000 18 O 4.735762 1.426235 0.000000 19 O 4.268200 1.471502 2.634240 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 -0.397165 -2.054434 0.577397 2 6 0 -0.906670 -1.389778 -0.535177 3 6 0 -1.420221 -0.001490 -0.388526 4 6 0 -0.773984 0.802520 0.682334 5 6 0 0.270873 0.097131 1.456814 6 6 0 0.214452 -1.282732 1.586540 7 1 0 -2.863963 -0.141659 -1.956414 8 1 0 -0.333516 -3.136817 0.598290 9 1 0 -1.200948 -1.940261 -1.430766 10 6 0 -2.406708 0.449106 -1.175611 11 6 0 -1.109037 2.072382 0.955216 12 1 0 0.822304 0.697935 2.180760 13 1 0 0.741844 -1.784604 2.398294 14 1 0 -0.637006 2.656380 1.731510 15 1 0 -1.869513 2.619643 0.418825 16 1 0 -2.825878 1.442898 -1.095410 17 16 0 1.618838 0.119644 -0.438131 18 8 0 1.886801 1.506887 -0.632807 19 8 0 0.792702 -0.817393 -1.215807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956914 1.1020136 0.9365010 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 349.5645963746 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.002336 -0.000540 -0.008725 Ang= 1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.953752697308E-02 A.U. after 15 cycles NFock= 14 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 0.000037913 -0.000228572 0.000245777 2 6 0.000001521 -0.000065352 -0.000135655 3 6 -0.000205100 0.000011656 -0.000164035 4 6 0.000216301 0.000012152 -0.000119532 5 6 -0.000254860 0.000236151 0.000103947 6 6 0.000104174 -0.000161849 -0.000006599 7 1 -0.000001955 -0.000006860 0.000006150 8 1 -0.000001415 -0.000014830 0.000157285 9 1 -0.000028186 0.000098272 -0.000141636 10 6 0.000002384 0.000061097 0.000042756 11 6 -0.000045301 -0.000039016 0.000059268 12 1 0.000032563 0.000000989 -0.000018636 13 1 0.000061538 0.000005381 -0.000028037 14 1 0.000012637 0.000007756 -0.000016857 15 1 -0.000013651 -0.000011239 0.000013042 16 1 0.000008853 0.000007979 -0.000006633 17 16 0.000180633 -0.000044327 -0.000034308 18 8 -0.000039015 0.000026193 -0.000014595 19 8 -0.000069034 0.000104417 0.000058296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254860 RMS 0.000099857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429546 RMS 0.000080260 Search for a saddle point. Step number 25 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 9 10 12 17 18 19 20 21 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03495 0.00180 0.01029 0.01081 0.01412 Eigenvalues --- 0.01709 0.01784 0.01920 0.02012 0.02588 Eigenvalues --- 0.02817 0.04098 0.04478 0.04622 0.06752 Eigenvalues --- 0.06962 0.08513 0.08635 0.08792 0.09518 Eigenvalues --- 0.10176 0.10484 0.10632 0.10918 0.12149 Eigenvalues --- 0.14166 0.14678 0.15494 0.16599 0.17275 Eigenvalues --- 0.21122 0.24824 0.25667 0.26167 0.26838 Eigenvalues --- 0.26972 0.27389 0.27799 0.27977 0.28410 Eigenvalues --- 0.30724 0.35343 0.39115 0.40466 0.45563 Eigenvalues --- 0.48208 0.50754 0.70932 0.75112 0.77876 Eigenvalues --- 0.79551 Eigenvectors required to have negative eigenvalues: R6 D1 D11 D28 D4 1 -0.51146 -0.26280 0.23647 -0.21784 -0.20381 D37 D36 R19 D12 A28 1 0.20375 0.20344 0.19358 0.18513 -0.18352 RFO step: Lambda0=7.476976923D-09 Lambda=-4.48637802D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00176870 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63153 0.00043 0.00000 0.00058 0.00058 2.63211 R2 2.66443 0.00004 0.00000 0.00024 0.00024 2.66467 R3 2.04932 0.00004 0.00000 -0.00004 -0.00004 2.04928 R4 2.81092 0.00014 0.00000 0.00054 0.00054 2.81146 R5 2.06293 0.00005 0.00000 0.00014 0.00014 2.06306 R6 3.62451 0.00009 0.00000 -0.00080 -0.00080 3.62371 R7 2.80978 0.00002 0.00000 0.00016 0.00016 2.80994 R8 2.53230 -0.00002 0.00000 -0.00011 -0.00011 2.53219 R9 2.79598 -0.00006 0.00000 -0.00031 -0.00031 2.79567 R10 2.53482 -0.00002 0.00000 0.00004 0.00004 2.53486 R11 2.62123 0.00021 0.00000 0.00050 0.00050 2.62173 R12 2.06070 0.00000 0.00000 -0.00005 -0.00005 2.06065 R13 2.06055 0.00001 0.00000 0.00001 0.00001 2.06056 R14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R16 2.04099 0.00000 0.00000 -0.00002 -0.00002 2.04098 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.69519 0.00003 0.00000 0.00000 0.00000 2.69519 R19 2.78074 0.00003 0.00000 -0.00019 -0.00019 2.78055 A1 2.05930 -0.00011 0.00000 -0.00074 -0.00074 2.05856 A2 2.10976 0.00019 0.00000 0.00175 0.00175 2.11151 A3 2.10253 -0.00007 0.00000 -0.00111 -0.00111 2.10142 A4 2.08635 0.00002 0.00000 0.00004 0.00004 2.08640 A5 2.10994 0.00012 0.00000 0.00155 0.00156 2.11150 A6 1.67276 0.00002 0.00000 0.00099 0.00099 1.67375 A7 2.04705 -0.00013 0.00000 -0.00168 -0.00168 2.04537 A8 1.63319 0.00001 0.00000 -0.00068 -0.00068 1.63251 A9 1.66915 -0.00004 0.00000 -0.00011 -0.00011 1.66904 A10 2.01046 -0.00004 0.00000 -0.00041 -0.00041 2.01005 A11 2.10608 0.00011 0.00000 0.00058 0.00058 2.10666 A12 2.16657 -0.00007 0.00000 -0.00019 -0.00019 2.16639 A13 2.01100 0.00008 0.00000 0.00047 0.00047 2.01147 A14 2.15300 -0.00005 0.00000 -0.00031 -0.00031 2.15269 A15 2.11910 -0.00004 0.00000 -0.00019 -0.00019 2.11891 A16 2.08805 0.00003 0.00000 0.00013 0.00013 2.08818 A17 2.02856 0.00001 0.00000 0.00034 0.00034 2.02890 A18 2.10199 -0.00002 0.00000 0.00007 0.00007 2.10206 A19 2.08884 0.00004 0.00000 0.00056 0.00056 2.08939 A20 2.08372 -0.00001 0.00000 -0.00015 -0.00015 2.08357 A21 2.10344 -0.00002 0.00000 -0.00042 -0.00042 2.10303 A22 2.15564 0.00000 0.00000 -0.00003 -0.00003 2.15561 A23 2.15403 0.00000 0.00000 -0.00002 -0.00002 2.15401 A24 1.97351 0.00001 0.00000 0.00005 0.00005 1.97356 A25 2.15190 0.00001 0.00000 0.00005 0.00005 2.15195 A26 2.15887 -0.00001 0.00000 -0.00005 -0.00005 2.15882 A27 1.97238 0.00000 0.00000 -0.00001 -0.00001 1.97237 A28 2.28197 -0.00008 0.00000 0.00010 0.00010 2.28207 A29 2.09430 0.00035 0.00000 0.00220 0.00220 2.09650 D1 -0.52962 -0.00003 0.00000 -0.00300 -0.00300 -0.53262 D2 2.91954 -0.00001 0.00000 -0.00239 -0.00239 2.91715 D3 1.17157 0.00000 0.00000 -0.00321 -0.00321 1.16837 D4 2.77421 -0.00002 0.00000 -0.00216 -0.00216 2.77205 D5 -0.05983 0.00000 0.00000 -0.00154 -0.00154 -0.06137 D6 -1.80779 0.00001 0.00000 -0.00236 -0.00236 -1.81015 D7 0.01888 0.00006 0.00000 0.00430 0.00430 0.02318 D8 -2.99485 0.00004 0.00000 0.00443 0.00442 -2.99043 D9 2.99895 0.00008 0.00000 0.00374 0.00374 3.00268 D10 -0.01479 0.00005 0.00000 0.00386 0.00386 -0.01093 D11 0.51235 0.00002 0.00000 0.00059 0.00059 0.51295 D12 -2.61683 0.00001 0.00000 0.00181 0.00181 -2.61503 D13 -2.92589 0.00004 0.00000 0.00055 0.00055 -2.92534 D14 0.22811 0.00004 0.00000 0.00177 0.00177 0.22988 D15 -1.21166 -0.00002 0.00000 -0.00016 -0.00016 -1.21182 D16 1.94234 -0.00002 0.00000 0.00105 0.00105 1.94339 D17 -1.12100 0.00007 0.00000 -0.00029 -0.00029 -1.12129 D18 0.97681 0.00009 0.00000 -0.00022 -0.00022 0.97658 D19 3.03434 -0.00005 0.00000 -0.00204 -0.00204 3.03230 D20 -0.01465 -0.00001 0.00000 0.00061 0.00061 -0.01403 D21 3.14043 0.00003 0.00000 0.00284 0.00284 -3.13991 D22 3.11405 0.00000 0.00000 -0.00064 -0.00064 3.11341 D23 -0.01405 0.00003 0.00000 0.00159 0.00159 -0.01246 D24 -0.02236 0.00001 0.00000 -0.00041 -0.00041 -0.02277 D25 3.12122 0.00001 0.00000 -0.00003 -0.00003 3.12119 D26 3.13280 0.00001 0.00000 0.00091 0.00091 3.13371 D27 -0.00681 0.00001 0.00000 0.00130 0.00130 -0.00551 D28 -0.47585 0.00002 0.00000 0.00080 0.00080 -0.47505 D29 3.04216 -0.00002 0.00000 -0.00073 -0.00073 3.04143 D30 2.65254 -0.00001 0.00000 -0.00138 -0.00139 2.65116 D31 -0.11264 -0.00006 0.00000 -0.00291 -0.00291 -0.11554 D32 -3.13849 0.00000 0.00000 -0.00040 -0.00040 -3.13889 D33 -0.00685 0.00000 0.00000 -0.00072 -0.00072 -0.00758 D34 0.01741 0.00004 0.00000 0.00195 0.00195 0.01936 D35 -3.13415 0.00004 0.00000 0.00163 0.00163 -3.13251 D36 0.49385 -0.00007 0.00000 -0.00334 -0.00334 0.49051 D37 -2.77707 -0.00004 0.00000 -0.00345 -0.00345 -2.78052 D38 -3.04018 -0.00002 0.00000 -0.00170 -0.00170 -3.04188 D39 -0.02792 0.00001 0.00000 -0.00180 -0.00180 -0.02972 D40 -1.84689 0.00006 0.00000 0.00199 0.00199 -1.84490 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.007460 0.001800 NO RMS Displacement 0.001769 0.001200 NO Predicted change in Energy=-2.239314D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357482 0.772867 0.020998 2 6 0 -0.941574 1.212259 -1.164673 3 6 0 -1.655437 2.517299 -1.191106 4 6 0 -1.149915 3.534147 -0.231154 5 6 0 -0.024349 3.092567 0.621342 6 6 0 0.121640 1.746054 0.921927 7 1 0 -3.040972 1.972605 -2.722645 8 1 0 -0.137342 -0.277139 0.179188 9 1 0 -1.139132 0.518868 -1.984458 10 6 0 -2.686219 2.716555 -2.023766 11 6 0 -1.673595 4.763696 -0.115830 12 1 0 0.422613 3.853281 1.262136 13 1 0 0.707793 1.432431 1.786239 14 1 0 -1.304310 5.502579 0.579986 15 1 0 -2.499289 5.121328 -0.712377 16 1 0 -3.247407 3.640134 -2.066559 17 16 0 1.334085 3.078972 -1.268368 18 8 0 1.397058 4.455446 -1.636469 19 8 0 0.664588 1.940764 -1.917435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392854 0.000000 3 C 2.489362 1.487759 0.000000 4 C 2.883782 2.511181 1.486957 0.000000 5 C 2.419173 2.750765 2.505264 1.479406 0.000000 6 C 1.410080 2.401929 2.866658 2.478654 1.387358 7 H 4.020953 2.722659 2.135886 3.496003 4.640751 8 H 1.084434 2.161263 3.462831 3.964794 3.400468 9 H 2.167335 1.091727 2.211267 3.487994 3.828428 10 C 3.658141 2.458604 1.339977 2.498428 3.771410 11 C 4.204473 3.774735 2.490552 1.341391 2.460916 12 H 3.411440 3.837369 3.481600 2.191942 1.090449 13 H 2.164698 3.387738 3.953022 3.455165 2.156170 14 H 4.855835 4.645671 3.488834 2.134599 2.729133 15 H 4.902478 4.232241 2.778891 2.138113 3.466988 16 H 4.575016 3.467685 2.135777 2.789160 4.232344 17 S 3.137193 2.945164 3.042808 2.730065 2.327344 18 O 4.403067 4.026171 3.643142 3.051356 2.995921 19 O 2.483170 1.917584 2.498491 2.945307 2.871702 6 7 8 9 10 6 C 0.000000 7 H 4.830771 0.000000 8 H 2.170724 4.681138 0.000000 9 H 3.397441 2.505048 2.513678 0.000000 10 C 4.183665 1.080622 4.506882 2.687909 0.000000 11 C 3.661416 4.056524 5.277985 4.668617 2.975972 12 H 2.155628 5.604627 4.306587 4.908944 4.664133 13 H 1.090399 5.888554 2.493892 4.296962 5.261600 14 H 4.032585 5.136545 5.909957 5.607231 4.056000 15 H 4.575226 3.774792 5.959625 4.964963 2.745472 16 H 4.885597 1.803806 5.482783 3.767475 1.081555 17 S 2.836209 4.741317 3.940050 3.630939 4.106679 18 O 3.938640 5.200037 5.296069 4.695743 4.454984 19 O 2.897358 3.792170 3.155632 2.297757 3.441085 11 12 13 14 15 11 C 0.000000 12 H 2.668658 0.000000 13 H 4.515108 2.493296 0.000000 14 H 1.080038 2.483501 4.697841 0.000000 15 H 1.079601 3.747554 5.489665 1.800981 0.000000 16 H 2.746746 4.959303 5.946563 3.774723 2.141827 17 S 3.634938 2.798890 3.526182 4.031304 4.378938 18 O 3.440388 3.116738 4.618294 3.647814 4.059416 19 O 4.084339 3.718325 3.738646 4.774955 4.645241 16 17 18 19 16 H 0.000000 17 S 4.684237 0.000000 18 O 4.735056 1.426235 0.000000 19 O 4.267763 1.471404 2.634213 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 -0.400214 -2.055467 0.576074 2 6 0 -0.906766 -1.389171 -0.537253 3 6 0 -1.419581 -0.000323 -0.390464 4 6 0 -0.774157 0.801995 0.682269 5 6 0 0.269298 0.095651 1.457461 6 6 0 0.212947 -1.284668 1.585147 7 1 0 -2.862537 -0.137829 -1.959214 8 1 0 -0.338635 -3.137917 0.598605 9 1 0 -1.200493 -1.937185 -1.434623 10 6 0 -2.405244 0.451824 -1.177591 11 6 0 -1.110782 2.070920 0.957662 12 1 0 0.820564 0.695465 2.182311 13 1 0 0.741798 -1.787460 2.395386 14 1 0 -0.639850 2.653846 1.735417 15 1 0 -1.871405 2.618513 0.421813 16 1 0 -2.823410 1.445996 -1.096842 17 16 0 1.620494 0.119789 -0.437325 18 8 0 1.888285 1.507195 -0.631072 19 8 0 0.793347 -0.816523 -1.214613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955043 1.1013867 0.9360925 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 349.5389639945 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000509 0.000419 0.000176 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.953581289053E-02 A.U. after 12 cycles NFock= 11 Conv=0.70D-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 0.000108013 0.000067471 -0.000062508 2 6 -0.000117014 -0.000032713 0.000044887 3 6 -0.000038112 -0.000054773 0.000081868 4 6 0.000052510 0.000008848 -0.000011536 5 6 -0.000031824 -0.000152198 0.000041151 6 6 -0.000024707 0.000221329 -0.000059518 7 1 -0.000004739 -0.000001360 0.000004638 8 1 -0.000036503 -0.000007077 -0.000017435 9 1 0.000051350 -0.000003989 -0.000000712 10 6 0.000031521 0.000018225 -0.000029836 11 6 -0.000002034 -0.000003349 0.000009880 12 1 0.000026791 -0.000018491 -0.000037557 13 1 -0.000012477 -0.000002730 0.000011111 14 1 0.000001853 -0.000001328 -0.000003578 15 1 -0.000001291 -0.000001031 0.000002092 16 1 0.000000965 0.000001694 -0.000001171 17 16 -0.000015190 -0.000045604 0.000078597 18 8 -0.000025335 -0.000028483 0.000005556 19 8 0.000036221 0.000035559 -0.000055929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221329 RMS 0.000052183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264142 RMS 0.000044238 Search for a saddle point. Step number 26 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 9 10 12 17 18 19 20 21 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03599 0.00207 0.00772 0.01042 0.01537 Eigenvalues --- 0.01751 0.01892 0.01926 0.02014 0.02522 Eigenvalues --- 0.02873 0.04093 0.04477 0.04620 0.06760 Eigenvalues --- 0.07081 0.08514 0.08636 0.08769 0.09523 Eigenvalues --- 0.10184 0.10566 0.10633 0.10918 0.12107 Eigenvalues --- 0.14151 0.14717 0.15521 0.16601 0.17318 Eigenvalues --- 0.21238 0.24825 0.25684 0.26178 0.26838 Eigenvalues --- 0.26972 0.27401 0.27797 0.27977 0.28413 Eigenvalues --- 0.30727 0.35373 0.39162 0.40559 0.45592 Eigenvalues --- 0.48240 0.50916 0.71266 0.75476 0.77878 Eigenvalues --- 0.79604 Eigenvectors required to have negative eigenvalues: R6 D1 D11 D28 D4 1 -0.51320 -0.26693 0.23736 -0.22023 -0.20919 D37 D36 R19 A28 D12 1 0.20728 0.20333 0.19506 -0.18625 0.18007 RFO step: Lambda0=4.569426018D-10 Lambda=-7.82477310D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143048 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63211 -0.00008 0.00000 0.00009 0.00009 2.63220 R2 2.66467 0.00002 0.00000 -0.00009 -0.00009 2.66457 R3 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R4 2.81146 -0.00002 0.00000 -0.00017 -0.00017 2.81128 R5 2.06306 -0.00001 0.00000 -0.00006 -0.00006 2.06301 R6 3.62371 -0.00003 0.00000 0.00066 0.00066 3.62437 R7 2.80994 -0.00001 0.00000 0.00009 0.00009 2.81003 R8 2.53219 0.00000 0.00000 0.00001 0.00001 2.53219 R9 2.79567 -0.00005 0.00000 0.00005 0.00005 2.79572 R10 2.53486 0.00000 0.00000 -0.00004 -0.00004 2.53482 R11 2.62173 -0.00019 0.00000 -0.00032 -0.00032 2.62140 R12 2.06065 -0.00002 0.00000 -0.00001 -0.00001 2.06064 R13 2.06056 0.00000 0.00000 0.00003 0.00003 2.06059 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04384 0.00000 0.00000 0.00001 0.00001 2.04385 R16 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.69519 -0.00003 0.00000 0.00009 0.00009 2.69528 R19 2.78055 -0.00004 0.00000 0.00019 0.00019 2.78075 A1 2.05856 -0.00001 0.00000 0.00022 0.00022 2.05878 A2 2.11151 -0.00003 0.00000 -0.00051 -0.00051 2.11100 A3 2.10142 0.00004 0.00000 0.00052 0.00052 2.10194 A4 2.08640 -0.00001 0.00000 -0.00014 -0.00014 2.08626 A5 2.11150 0.00001 0.00000 -0.00012 -0.00012 2.11137 A6 1.67375 -0.00010 0.00000 -0.00036 -0.00036 1.67339 A7 2.04537 0.00001 0.00000 0.00046 0.00046 2.04583 A8 1.63251 0.00002 0.00000 -0.00008 -0.00008 1.63243 A9 1.66904 0.00004 0.00000 -0.00020 -0.00020 1.66884 A10 2.01005 0.00000 0.00000 0.00008 0.00008 2.01012 A11 2.10666 0.00001 0.00000 0.00020 0.00020 2.10687 A12 2.16639 -0.00001 0.00000 -0.00026 -0.00026 2.16612 A13 2.01147 -0.00001 0.00000 -0.00006 -0.00006 2.01142 A14 2.15269 0.00001 0.00000 0.00008 0.00008 2.15277 A15 2.11891 0.00000 0.00000 -0.00003 -0.00003 2.11889 A16 2.08818 0.00001 0.00000 -0.00028 -0.00028 2.08790 A17 2.02890 0.00000 0.00000 0.00007 0.00007 2.02898 A18 2.10206 -0.00001 0.00000 0.00003 0.00004 2.10210 A19 2.08939 0.00003 0.00000 -0.00010 -0.00010 2.08929 A20 2.08357 -0.00002 0.00000 -0.00005 -0.00005 2.08351 A21 2.10303 -0.00001 0.00000 0.00015 0.00015 2.10318 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15401 0.00000 0.00000 -0.00002 -0.00002 2.15399 A24 1.97356 0.00000 0.00000 0.00002 0.00002 1.97358 A25 2.15195 0.00000 0.00000 -0.00001 -0.00001 2.15194 A26 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97237 0.00000 0.00000 0.00001 0.00001 1.97238 A28 2.28207 -0.00004 0.00000 -0.00073 -0.00073 2.28135 A29 2.09650 -0.00026 0.00000 -0.00093 -0.00093 2.09558 D1 -0.53262 0.00002 0.00000 0.00030 0.00030 -0.53232 D2 2.91715 -0.00003 0.00000 -0.00053 -0.00053 2.91662 D3 1.16837 -0.00002 0.00000 -0.00004 -0.00004 1.16833 D4 2.77205 0.00001 0.00000 -0.00139 -0.00139 2.77066 D5 -0.06137 -0.00004 0.00000 -0.00221 -0.00221 -0.06358 D6 -1.81015 -0.00003 0.00000 -0.00172 -0.00172 -1.81187 D7 0.02318 -0.00001 0.00000 -0.00030 -0.00030 0.02288 D8 -2.99043 0.00000 0.00000 -0.00021 -0.00021 -2.99063 D9 3.00268 -0.00001 0.00000 0.00127 0.00128 3.00396 D10 -0.01093 0.00000 0.00000 0.00137 0.00137 -0.00956 D11 0.51295 -0.00002 0.00000 -0.00099 -0.00099 0.51196 D12 -2.61503 -0.00005 0.00000 -0.00225 -0.00225 -2.61728 D13 -2.92534 0.00003 0.00000 -0.00029 -0.00029 -2.92563 D14 0.22988 0.00000 0.00000 -0.00156 -0.00156 0.22832 D15 -1.21182 0.00009 0.00000 -0.00050 -0.00050 -1.21233 D16 1.94339 0.00006 0.00000 -0.00177 -0.00177 1.94162 D17 -1.12129 0.00006 0.00000 0.00016 0.00016 -1.12113 D18 0.97658 0.00004 0.00000 -0.00004 -0.00004 0.97654 D19 3.03230 0.00005 0.00000 0.00038 0.00038 3.03268 D20 -0.01403 0.00000 0.00000 0.00146 0.00146 -0.01258 D21 -3.13991 -0.00001 0.00000 0.00173 0.00173 -3.13818 D22 3.11341 0.00003 0.00000 0.00277 0.00277 3.11619 D23 -0.01246 0.00003 0.00000 0.00305 0.00305 -0.00941 D24 -0.02277 0.00002 0.00000 0.00104 0.00104 -0.02173 D25 3.12119 0.00002 0.00000 0.00081 0.00081 3.12200 D26 3.13371 -0.00001 0.00000 -0.00034 -0.00034 3.13337 D27 -0.00551 -0.00001 0.00000 -0.00058 -0.00058 -0.00609 D28 -0.47505 0.00000 0.00000 -0.00158 -0.00158 -0.47664 D29 3.04143 -0.00002 0.00000 -0.00113 -0.00113 3.04030 D30 2.65116 0.00001 0.00000 -0.00185 -0.00185 2.64930 D31 -0.11554 -0.00001 0.00000 -0.00140 -0.00140 -0.11694 D32 -3.13889 0.00001 0.00000 0.00008 0.00008 -3.13881 D33 -0.00758 0.00001 0.00000 -0.00002 -0.00002 -0.00759 D34 0.01936 0.00000 0.00000 0.00037 0.00037 0.01973 D35 -3.13251 0.00000 0.00000 0.00028 0.00028 -3.13224 D36 0.49051 0.00001 0.00000 0.00096 0.00096 0.49146 D37 -2.78052 0.00000 0.00000 0.00085 0.00085 -2.77967 D38 -3.04188 0.00003 0.00000 0.00049 0.00049 -3.04139 D39 -0.02972 0.00002 0.00000 0.00038 0.00038 -0.02934 D40 -1.84490 0.00004 0.00000 0.00023 0.00023 -1.84467 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004037 0.001800 NO RMS Displacement 0.001431 0.001200 NO Predicted change in Energy=-3.910005D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357372 0.773213 0.021447 2 6 0 -0.942016 1.211946 -1.164249 3 6 0 -1.655452 2.517108 -1.191003 4 6 0 -1.149942 3.534020 -0.231037 5 6 0 -0.023436 3.092862 0.620480 6 6 0 0.122256 1.746649 0.921762 7 1 0 -3.039822 1.973611 -2.724026 8 1 0 -0.138804 -0.277024 0.180269 9 1 0 -1.139458 0.518099 -1.983634 10 6 0 -2.685076 2.717308 -2.024873 11 6 0 -1.674523 4.763057 -0.114630 12 1 0 0.424252 3.853835 1.260454 13 1 0 0.708601 1.433204 1.786029 14 1 0 -1.305149 5.501922 0.581155 15 1 0 -2.501059 5.120303 -0.710241 16 1 0 -3.245363 3.641410 -2.068301 17 16 0 1.333381 3.078383 -1.268163 18 8 0 1.395294 4.454821 -1.636753 19 8 0 0.664445 1.939986 -1.917710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392900 0.000000 3 C 2.489220 1.487668 0.000000 4 C 2.883396 2.511204 1.487005 0.000000 5 C 2.418910 2.750798 2.505282 1.479432 0.000000 6 C 1.410031 2.402087 2.866641 2.478332 1.387186 7 H 4.021706 2.722835 2.135891 3.495929 4.640800 8 H 1.084432 2.160997 3.462338 3.964295 3.400474 9 H 2.167277 1.091696 2.211459 3.488192 3.828357 10 C 3.658571 2.458668 1.339980 2.498299 3.771374 11 C 4.203839 3.774739 2.490628 1.341368 2.460900 12 H 3.411203 3.837375 3.481615 2.192012 1.090445 13 H 2.164633 3.387865 3.953013 3.454876 2.156119 14 H 4.855125 4.645664 3.488892 2.134568 2.729085 15 H 4.901832 4.232256 2.778994 2.138094 3.466980 16 H 4.575379 3.467710 2.135772 2.788881 4.232169 17 S 3.136168 2.944794 3.042056 2.729493 2.325539 18 O 4.401784 4.025234 3.641493 3.049941 2.993798 19 O 2.483103 1.917932 2.498618 2.945812 2.871360 6 7 8 9 10 6 C 0.000000 7 H 4.831358 0.000000 8 H 2.170994 4.681474 0.000000 9 H 3.397438 2.505609 2.513167 0.000000 10 C 4.184011 1.080623 4.506904 2.688337 0.000000 11 C 3.660771 4.056353 5.277103 4.668955 2.975791 12 H 2.155492 5.604563 4.306718 4.908811 4.664009 13 H 1.090415 5.889254 2.494281 4.296871 5.262028 14 H 4.031820 5.136370 5.909085 5.607503 4.055817 15 H 4.574577 3.774555 5.958556 4.965457 2.745269 16 H 4.885842 1.803823 5.482782 3.767900 1.081559 17 S 2.834803 4.739722 3.940055 3.630686 4.104995 18 O 3.937108 5.197001 5.295789 4.695005 4.451854 19 O 2.897231 3.791157 3.156241 2.297863 3.440204 11 12 13 14 15 11 C 0.000000 12 H 2.668782 0.000000 13 H 4.514389 2.493298 0.000000 14 H 1.080035 2.483639 4.696954 0.000000 15 H 1.079601 3.747669 5.488896 1.800983 0.000000 16 H 2.746354 4.959012 5.946920 3.774328 2.141364 17 S 3.635416 2.796738 3.524918 4.031793 4.379914 18 O 3.440297 3.114147 4.617050 3.648003 4.059909 19 O 4.085535 3.717692 3.738510 4.776087 4.646806 16 17 18 19 16 H 0.000000 17 S 4.682106 0.000000 18 O 4.731127 1.426280 0.000000 19 O 4.266628 1.471507 2.633908 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 -0.395344 -2.055745 0.577245 2 6 0 -0.904197 -1.391402 -0.536258 3 6 0 -1.419490 -0.003508 -0.390054 4 6 0 -0.775540 0.800543 0.682334 5 6 0 0.270580 0.097037 1.456563 6 6 0 0.216938 -1.283113 1.585381 7 1 0 -2.861160 -0.143329 -1.959788 8 1 0 -0.333052 -3.138133 0.600683 9 1 0 -1.196909 -1.940805 -1.433072 10 6 0 -2.404995 0.447232 -1.178189 11 6 0 -1.115772 2.068320 0.958469 12 1 0 0.821488 0.698476 2.180332 13 1 0 0.747250 -1.784400 2.395619 14 1 0 -0.645825 2.652436 1.735923 15 1 0 -1.878568 2.613770 0.423525 16 1 0 -2.824284 1.440998 -1.098205 17 16 0 1.619574 0.122749 -0.437556 18 8 0 1.883321 1.510847 -0.632225 19 8 0 0.794778 -0.815744 -1.214908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954266 1.1018677 0.9365775 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 349.5613644979 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000162 -0.000148 -0.001076 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.953552102652E-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 -0.000006586 -0.000001126 0.000011734 2 6 0.000002472 0.000017884 0.000029224 3 6 -0.000004241 0.000038216 0.000006645 4 6 -0.000006709 -0.000010234 -0.000005797 5 6 -0.000023595 0.000085639 -0.000018109 6 6 -0.000002121 -0.000122779 -0.000015554 7 1 -0.000001181 -0.000000454 0.000000087 8 1 0.000037223 0.000005346 0.000001302 9 1 0.000015475 0.000003372 -0.000008927 10 6 0.000001316 -0.000014750 -0.000012660 11 6 -0.000000977 0.000006614 0.000002277 12 1 0.000006833 0.000006890 -0.000002841 13 1 -0.000009590 -0.000002293 0.000012828 14 1 0.000000931 0.000000832 -0.000000229 15 1 -0.000002926 0.000000311 0.000001517 16 1 -0.000001547 0.000001513 -0.000002103 17 16 0.000072159 -0.000022230 0.000012614 18 8 -0.000008940 0.000025364 -0.000010847 19 8 -0.000067997 -0.000018114 -0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122779 RMS 0.000026762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116397 RMS 0.000021371 Search for a saddle point. Step number 27 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 9 10 12 17 18 19 20 21 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03694 0.00022 0.01038 0.01103 0.01526 Eigenvalues --- 0.01748 0.01856 0.01940 0.02012 0.02445 Eigenvalues --- 0.02856 0.04074 0.04477 0.04602 0.06736 Eigenvalues --- 0.07090 0.08510 0.08633 0.08717 0.09515 Eigenvalues --- 0.10191 0.10607 0.10634 0.10918 0.12058 Eigenvalues --- 0.14184 0.14763 0.15532 0.16603 0.17389 Eigenvalues --- 0.21331 0.24828 0.25683 0.26190 0.26838 Eigenvalues --- 0.26972 0.27395 0.27798 0.27976 0.28408 Eigenvalues --- 0.30720 0.35409 0.39189 0.40601 0.45637 Eigenvalues --- 0.48282 0.51099 0.71530 0.75599 0.77879 Eigenvalues --- 0.79636 Eigenvectors required to have negative eigenvalues: R6 D1 D28 D11 D37 1 -0.51675 -0.26668 -0.23213 0.22820 0.21284 D4 D36 R19 A28 D30 1 -0.20700 0.20592 0.19536 -0.18515 -0.17742 RFO step: Lambda0=1.130874668D-09 Lambda=-5.35724310D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00914984 RMS(Int)= 0.00001762 Iteration 2 RMS(Cart)= 0.00003085 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63220 0.00000 0.00000 -0.00047 -0.00047 2.63173 R2 2.66457 -0.00004 0.00000 -0.00012 -0.00012 2.66446 R3 2.04928 0.00000 0.00000 0.00005 0.00005 2.04933 R4 2.81128 0.00002 0.00000 0.00005 0.00005 2.81134 R5 2.06301 0.00000 0.00000 0.00019 0.00019 2.06319 R6 3.62437 -0.00001 0.00000 0.00103 0.00103 3.62539 R7 2.81003 -0.00001 0.00000 -0.00022 -0.00022 2.80981 R8 2.53219 0.00001 0.00000 0.00007 0.00007 2.53226 R9 2.79572 0.00000 0.00000 0.00000 0.00000 2.79572 R10 2.53482 0.00001 0.00000 0.00000 0.00000 2.53481 R11 2.62140 0.00010 0.00000 0.00067 0.00067 2.62207 R12 2.06064 0.00001 0.00000 -0.00011 -0.00011 2.06054 R13 2.06059 0.00001 0.00000 0.00004 0.00004 2.06063 R14 2.04208 0.00000 0.00000 0.00002 0.00002 2.04211 R15 2.04385 0.00000 0.00000 0.00004 0.00004 2.04389 R16 2.04097 0.00000 0.00000 -0.00002 -0.00002 2.04095 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.69528 0.00003 0.00000 0.00040 0.00040 2.69568 R19 2.78075 0.00003 0.00000 0.00012 0.00012 2.78087 A1 2.05878 -0.00001 0.00000 -0.00024 -0.00024 2.05854 A2 2.11100 0.00002 0.00000 0.00070 0.00070 2.11170 A3 2.10194 -0.00001 0.00000 -0.00054 -0.00054 2.10140 A4 2.08626 0.00002 0.00000 0.00179 0.00178 2.08804 A5 2.11137 0.00000 0.00000 -0.00084 -0.00084 2.11054 A6 1.67339 0.00000 0.00000 -0.00009 -0.00009 1.67329 A7 2.04583 -0.00002 0.00000 -0.00039 -0.00038 2.04544 A8 1.63243 0.00003 0.00000 -0.00170 -0.00170 1.63073 A9 1.66884 -0.00003 0.00000 -0.00009 -0.00009 1.66875 A10 2.01012 0.00001 0.00000 -0.00020 -0.00021 2.00991 A11 2.10687 -0.00003 0.00000 -0.00034 -0.00034 2.10653 A12 2.16612 0.00002 0.00000 0.00058 0.00059 2.16671 A13 2.01142 -0.00001 0.00000 0.00000 -0.00001 2.01140 A14 2.15277 0.00001 0.00000 0.00025 0.00025 2.15302 A15 2.11889 0.00000 0.00000 -0.00027 -0.00026 2.11862 A16 2.08790 0.00000 0.00000 -0.00082 -0.00083 2.08708 A17 2.02898 0.00000 0.00000 0.00014 0.00015 2.02912 A18 2.10210 0.00000 0.00000 0.00046 0.00047 2.10256 A19 2.08929 0.00000 0.00000 -0.00014 -0.00015 2.08914 A20 2.08351 0.00000 0.00000 0.00032 0.00032 2.08383 A21 2.10318 0.00000 0.00000 -0.00006 -0.00006 2.10312 A22 2.15561 0.00000 0.00000 -0.00003 -0.00003 2.15558 A23 2.15399 0.00000 0.00000 0.00004 0.00004 2.15403 A24 1.97358 0.00000 0.00000 -0.00001 -0.00001 1.97357 A25 2.15194 0.00000 0.00000 -0.00002 -0.00002 2.15192 A26 2.15883 0.00000 0.00000 -0.00002 -0.00002 2.15881 A27 1.97238 0.00000 0.00000 0.00004 0.00004 1.97242 A28 2.28135 -0.00002 0.00000 -0.00203 -0.00203 2.27932 A29 2.09558 0.00012 0.00000 0.00011 0.00011 2.09568 D1 -0.53232 0.00000 0.00000 0.00161 0.00161 -0.53071 D2 2.91662 0.00000 0.00000 -0.00045 -0.00045 2.91617 D3 1.16833 0.00004 0.00000 -0.00011 -0.00011 1.16823 D4 2.77066 0.00001 0.00000 0.00222 0.00222 2.77288 D5 -0.06358 0.00000 0.00000 0.00015 0.00016 -0.06343 D6 -1.81187 0.00004 0.00000 0.00050 0.00050 -1.81137 D7 0.02288 0.00000 0.00000 0.00166 0.00166 0.02455 D8 -2.99063 -0.00001 0.00000 0.00063 0.00063 -2.99000 D9 3.00396 0.00000 0.00000 0.00118 0.00118 3.00514 D10 -0.00956 -0.00001 0.00000 0.00015 0.00015 -0.00941 D11 0.51196 0.00000 0.00000 -0.00812 -0.00812 0.50383 D12 -2.61728 0.00000 0.00000 -0.01205 -0.01205 -2.62933 D13 -2.92563 0.00001 0.00000 -0.00624 -0.00624 -2.93186 D14 0.22832 0.00001 0.00000 -0.01017 -0.01017 0.21815 D15 -1.21233 -0.00001 0.00000 -0.00729 -0.00729 -1.21962 D16 1.94162 -0.00001 0.00000 -0.01122 -0.01122 1.93040 D17 -1.12113 0.00001 0.00000 -0.00157 -0.00157 -1.12270 D18 0.97654 0.00003 0.00000 -0.00003 -0.00004 0.97650 D19 3.03268 0.00002 0.00000 -0.00068 -0.00068 3.03200 D20 -0.01258 0.00001 0.00000 0.01085 0.01085 -0.00173 D21 -3.13818 0.00001 0.00000 0.01232 0.01232 -3.12586 D22 3.11619 0.00000 0.00000 0.01492 0.01492 3.13111 D23 -0.00941 0.00000 0.00000 0.01639 0.01639 0.00698 D24 -0.02173 0.00000 0.00000 0.00348 0.00348 -0.01825 D25 3.12200 0.00000 0.00000 0.00326 0.00326 3.12526 D26 3.13337 0.00000 0.00000 -0.00081 -0.00081 3.13256 D27 -0.00609 0.00000 0.00000 -0.00103 -0.00103 -0.00712 D28 -0.47664 0.00000 0.00000 -0.00770 -0.00770 -0.48434 D29 3.04030 0.00000 0.00000 -0.00721 -0.00721 3.03309 D30 2.64930 0.00000 0.00000 -0.00914 -0.00914 2.64017 D31 -0.11694 0.00000 0.00000 -0.00865 -0.00865 -0.12559 D32 -3.13881 0.00000 0.00000 0.00020 0.00020 -3.13861 D33 -0.00759 0.00000 0.00000 0.00064 0.00064 -0.00696 D34 0.01973 0.00000 0.00000 0.00176 0.00176 0.02148 D35 -3.13224 0.00000 0.00000 0.00219 0.00219 -3.13005 D36 0.49146 0.00000 0.00000 0.00112 0.00111 0.49258 D37 -2.77967 0.00001 0.00000 0.00219 0.00219 -2.77748 D38 -3.04139 0.00000 0.00000 0.00052 0.00052 -3.04087 D39 -0.02934 0.00001 0.00000 0.00159 0.00159 -0.02775 D40 -1.84467 0.00001 0.00000 0.00225 0.00225 -1.84242 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.026940 0.001800 NO RMS Displacement 0.009150 0.001200 NO Predicted change in Energy=-2.682036D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358599 0.773944 0.025268 2 6 0 -0.945305 1.211192 -1.159668 3 6 0 -1.655070 2.518296 -1.190510 4 6 0 -1.151331 3.533996 -0.228517 5 6 0 -0.020797 3.094655 0.618593 6 6 0 0.125095 1.748577 0.922009 7 1 0 -3.029720 1.978840 -2.733706 8 1 0 -0.140872 -0.276162 0.186258 9 1 0 -1.145473 0.515304 -1.976790 10 6 0 -2.677147 2.721974 -2.032837 11 6 0 -1.681513 4.759954 -0.105238 12 1 0 0.429994 3.856846 1.254831 13 1 0 0.713615 1.436475 1.785312 14 1 0 -1.313086 5.497877 0.592029 15 1 0 -2.512353 5.115287 -0.695985 16 1 0 -3.232991 3.648497 -2.081944 17 16 0 1.332872 3.074597 -1.274411 18 8 0 1.392289 4.449757 -1.648953 19 8 0 0.661149 1.934808 -1.918767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392654 0.000000 3 C 2.490325 1.487696 0.000000 4 C 2.882832 2.510958 1.486886 0.000000 5 C 2.419059 2.750339 2.505173 1.479433 0.000000 6 C 1.409969 2.401649 2.867785 2.478042 1.387541 7 H 4.024749 2.722437 2.135915 3.496117 4.640752 8 H 1.084456 2.161216 3.463709 3.963631 3.400550 9 H 2.166634 1.091794 2.211312 3.488409 3.828049 10 C 3.661459 2.458488 1.340015 2.498613 3.771627 11 C 4.201834 3.774591 2.490691 1.341366 2.460718 12 H 3.411450 3.836762 3.481221 2.192063 1.090388 13 H 2.164797 3.387577 3.954305 3.454436 2.156422 14 H 4.852608 4.645361 3.488882 2.134546 2.728771 15 H 4.899604 4.232328 2.779182 2.138081 3.466832 16 H 4.578813 3.467644 2.135847 2.789555 4.232947 17 S 3.137394 2.945426 3.040445 2.734265 2.327292 18 O 4.402298 4.023934 3.636908 3.053892 2.995810 19 O 2.483297 1.918475 2.497135 2.949479 2.872019 6 7 8 9 10 6 C 0.000000 7 H 4.834267 0.000000 8 H 2.170630 4.685795 0.000000 9 H 3.396813 2.503048 2.512851 0.000000 10 C 4.187025 1.080636 4.510642 2.686737 0.000000 11 C 3.658888 4.057228 5.274562 4.669807 2.976623 12 H 2.156045 5.604013 4.306912 4.908296 4.663799 13 H 1.090439 5.893068 2.494042 4.296298 5.265742 14 H 4.029206 5.137214 5.905782 5.608294 4.056627 15 H 4.572611 3.775881 5.955670 4.966756 2.746321 16 H 4.889803 1.803847 5.487157 3.766389 1.081582 17 S 2.835721 4.728893 3.941200 3.631185 4.096316 18 O 3.938527 5.180374 5.296498 4.693360 4.437669 19 O 2.896902 3.780023 3.156384 2.298313 3.431743 11 12 13 14 15 11 C 0.000000 12 H 2.669055 0.000000 13 H 4.511799 2.494002 0.000000 14 H 1.080024 2.484073 4.693232 0.000000 15 H 1.079601 3.747901 5.486106 1.800999 0.000000 16 H 2.747688 4.959329 5.951841 3.775762 2.142820 17 S 3.646082 2.797171 3.525454 4.044376 4.391440 18 O 3.453627 3.116010 4.618944 3.666007 4.073979 19 O 4.093702 3.717443 3.737819 4.785097 4.656367 16 17 18 19 16 H 0.000000 17 S 4.672106 0.000000 18 O 4.714097 1.426491 0.000000 19 O 4.257661 1.471572 2.632932 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 -0.376427 -2.059782 0.576957 2 6 0 -0.889084 -1.400161 -0.537299 3 6 0 -1.416183 -0.016271 -0.394992 4 6 0 -0.788330 0.791463 0.683988 5 6 0 0.265711 0.099666 1.458028 6 6 0 0.226579 -1.281392 1.586167 7 1 0 -2.838068 -0.164762 -1.981915 8 1 0 -0.303362 -3.141510 0.600896 9 1 0 -1.174297 -1.952929 -1.434581 10 6 0 -2.394516 0.428742 -1.195285 11 6 0 -1.149690 2.051809 0.967202 12 1 0 0.809685 0.706920 2.182101 13 1 0 0.760547 -1.777290 2.397351 14 1 0 -0.691100 2.638520 1.749453 15 1 0 -1.920210 2.588059 0.434029 16 1 0 -2.820173 1.420262 -1.120961 17 16 0 1.620037 0.139065 -0.434201 18 8 0 1.867108 1.530141 -0.631026 19 8 0 0.806395 -0.808485 -1.212442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929511 1.1013056 0.9378259 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 349.5333019775 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000530 0.001809 -0.005239 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.953803507383E-02 A.U. after 13 cycles NFock= 12 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 0.000030210 0.000003457 0.000086821 2 6 -0.000171364 -0.000122851 -0.000118743 3 6 0.000135008 -0.000062318 -0.000093293 4 6 0.000066315 0.000036490 -0.000001323 5 6 0.000062195 -0.000322033 0.000047031 6 6 -0.000023285 0.000454860 0.000045626 7 1 0.000007714 0.000004011 -0.000006239 8 1 -0.000003460 -0.000005596 -0.000048674 9 1 -0.000002372 0.000020177 -0.000014733 10 6 -0.000070830 0.000022570 0.000093494 11 6 0.000022390 -0.000006921 -0.000039907 12 1 -0.000009869 -0.000026412 0.000016935 13 1 0.000012775 0.000006359 -0.000039378 14 1 -0.000007350 -0.000004506 0.000000818 15 1 0.000011119 0.000000329 -0.000003623 16 1 0.000003597 -0.000004712 0.000008804 17 16 -0.000187220 0.000067612 -0.000015240 18 8 -0.000000659 -0.000103848 0.000084922 19 8 0.000125087 0.000043333 -0.000003295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454860 RMS 0.000095604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000584377 RMS 0.000092900 Search for a saddle point. Step number 28 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 9 10 12 17 18 19 20 21 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03881 0.00179 0.00963 0.01126 0.01576 Eigenvalues --- 0.01745 0.01848 0.01970 0.02035 0.02393 Eigenvalues --- 0.02796 0.04051 0.04476 0.04589 0.06722 Eigenvalues --- 0.07080 0.08505 0.08629 0.08688 0.09503 Eigenvalues --- 0.10199 0.10611 0.10634 0.10919 0.12027 Eigenvalues --- 0.14183 0.14764 0.15589 0.16622 0.17356 Eigenvalues --- 0.21453 0.24836 0.25724 0.26232 0.26838 Eigenvalues --- 0.26971 0.27368 0.27802 0.27976 0.28398 Eigenvalues --- 0.30694 0.35385 0.39202 0.40566 0.45637 Eigenvalues --- 0.48259 0.51396 0.71703 0.75611 0.77879 Eigenvalues --- 0.79638 Eigenvectors required to have negative eigenvalues: R6 D1 D28 D11 D37 1 -0.51705 -0.25985 -0.23594 0.22221 0.21352 D36 R19 D4 A28 D30 1 0.21086 0.19932 -0.19746 -0.18479 -0.18437 RFO step: Lambda0=7.786063461D-13 Lambda=-5.23519347D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00941492 RMS(Int)= 0.00001841 Iteration 2 RMS(Cart)= 0.00003238 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63173 0.00009 0.00000 0.00042 0.00043 2.63216 R2 2.66446 0.00013 0.00000 0.00007 0.00008 2.66453 R3 2.04933 0.00000 0.00000 -0.00004 -0.00004 2.04929 R4 2.81134 -0.00007 0.00000 0.00000 0.00000 2.81134 R5 2.06319 0.00000 0.00000 -0.00014 -0.00014 2.06305 R6 3.62539 -0.00008 0.00000 -0.00142 -0.00142 3.62397 R7 2.80981 0.00003 0.00000 0.00015 0.00015 2.80996 R8 2.53226 -0.00001 0.00000 -0.00006 -0.00006 2.53220 R9 2.79572 -0.00002 0.00000 -0.00004 -0.00004 2.79569 R10 2.53481 -0.00002 0.00000 0.00003 0.00003 2.53484 R11 2.62207 -0.00036 0.00000 -0.00049 -0.00048 2.62159 R12 2.06054 -0.00001 0.00000 0.00009 0.00009 2.06063 R13 2.06063 -0.00003 0.00000 -0.00003 -0.00003 2.06060 R14 2.04211 0.00000 0.00000 -0.00002 -0.00002 2.04208 R15 2.04389 -0.00001 0.00000 -0.00004 -0.00004 2.04386 R16 2.04095 -0.00001 0.00000 0.00002 0.00002 2.04097 R17 2.04015 -0.00001 0.00000 0.00000 0.00000 2.04015 R18 2.69568 -0.00012 0.00000 -0.00034 -0.00034 2.69534 R19 2.78087 -0.00008 0.00000 -0.00006 -0.00006 2.78080 A1 2.05854 0.00001 0.00000 0.00012 0.00012 2.05866 A2 2.11170 -0.00004 0.00000 -0.00050 -0.00050 2.11120 A3 2.10140 0.00003 0.00000 0.00034 0.00035 2.10175 A4 2.08804 -0.00006 0.00000 -0.00161 -0.00162 2.08642 A5 2.11054 0.00006 0.00000 0.00076 0.00076 2.11130 A6 1.67329 -0.00006 0.00000 0.00012 0.00012 1.67341 A7 2.04544 0.00002 0.00000 0.00027 0.00028 2.04572 A8 1.63073 -0.00016 0.00000 0.00188 0.00188 1.63261 A9 1.66875 0.00014 0.00000 -0.00005 -0.00005 1.66870 A10 2.00991 -0.00002 0.00000 0.00016 0.00015 2.01006 A11 2.10653 0.00009 0.00000 0.00020 0.00020 2.10673 A12 2.16671 -0.00007 0.00000 -0.00039 -0.00039 2.16633 A13 2.01140 0.00004 0.00000 0.00003 0.00001 2.01142 A14 2.15302 -0.00004 0.00000 -0.00023 -0.00023 2.15280 A15 2.11862 0.00000 0.00000 0.00023 0.00023 2.11886 A16 2.08708 0.00003 0.00000 0.00091 0.00090 2.08798 A17 2.02912 0.00001 0.00000 -0.00015 -0.00015 2.02897 A18 2.10256 -0.00004 0.00000 -0.00045 -0.00045 2.10212 A19 2.08914 0.00002 0.00000 0.00017 0.00016 2.08931 A20 2.08383 -0.00001 0.00000 -0.00025 -0.00024 2.08359 A21 2.10312 -0.00001 0.00000 -0.00001 -0.00001 2.10310 A22 2.15558 0.00000 0.00000 0.00003 0.00003 2.15561 A23 2.15403 -0.00001 0.00000 -0.00003 -0.00003 2.15401 A24 1.97357 0.00001 0.00000 -0.00001 -0.00001 1.97356 A25 2.15192 0.00000 0.00000 0.00002 0.00002 2.15194 A26 2.15881 0.00000 0.00000 0.00002 0.00002 2.15883 A27 1.97242 0.00000 0.00000 -0.00004 -0.00004 1.97238 A28 2.27932 0.00013 0.00000 0.00176 0.00176 2.28108 A29 2.09568 -0.00058 0.00000 0.00011 0.00011 2.09579 D1 -0.53071 0.00005 0.00000 -0.00144 -0.00144 -0.53215 D2 2.91617 -0.00003 0.00000 0.00071 0.00071 2.91688 D3 1.16823 -0.00017 0.00000 0.00054 0.00054 1.16876 D4 2.77288 0.00008 0.00000 -0.00122 -0.00121 2.77167 D5 -0.06343 0.00000 0.00000 0.00094 0.00094 -0.06249 D6 -1.81137 -0.00015 0.00000 0.00076 0.00076 -1.81061 D7 0.02455 -0.00004 0.00000 -0.00202 -0.00202 0.02253 D8 -2.99000 0.00001 0.00000 -0.00120 -0.00120 -2.99120 D9 3.00514 -0.00008 0.00000 -0.00233 -0.00233 3.00281 D10 -0.00941 -0.00003 0.00000 -0.00151 -0.00151 -0.01092 D11 0.50383 -0.00004 0.00000 0.00845 0.00845 0.51228 D12 -2.62933 -0.00004 0.00000 0.01219 0.01219 -2.61714 D13 -2.93186 0.00005 0.00000 0.00647 0.00647 -2.92539 D14 0.21815 0.00005 0.00000 0.01022 0.01022 0.22837 D15 -1.21962 0.00013 0.00000 0.00745 0.00745 -1.21217 D16 1.93040 0.00013 0.00000 0.01119 0.01119 1.94160 D17 -1.12270 0.00006 0.00000 0.00172 0.00172 -1.12098 D18 0.97650 -0.00003 0.00000 0.00039 0.00039 0.97689 D19 3.03200 -0.00001 0.00000 0.00093 0.00093 3.03293 D20 -0.00173 -0.00004 0.00000 -0.01138 -0.01138 -0.01311 D21 -3.12586 -0.00004 0.00000 -0.01290 -0.01290 -3.13876 D22 3.13111 -0.00003 0.00000 -0.01527 -0.01527 3.11584 D23 0.00698 -0.00004 0.00000 -0.01679 -0.01679 -0.00981 D24 -0.01825 -0.00001 0.00000 -0.00333 -0.00333 -0.02158 D25 3.12526 0.00000 0.00000 -0.00317 -0.00317 3.12209 D26 3.13256 -0.00001 0.00000 0.00076 0.00076 3.13332 D27 -0.00712 -0.00001 0.00000 0.00093 0.00093 -0.00619 D28 -0.48434 0.00001 0.00000 0.00814 0.00814 -0.47620 D29 3.03309 0.00001 0.00000 0.00738 0.00738 3.04047 D30 2.64017 0.00001 0.00000 0.00962 0.00962 2.64978 D31 -0.12559 0.00001 0.00000 0.00887 0.00886 -0.11673 D32 -3.13861 0.00000 0.00000 -0.00010 -0.00010 -3.13871 D33 -0.00696 -0.00001 0.00000 -0.00049 -0.00049 -0.00745 D34 0.02148 -0.00001 0.00000 -0.00171 -0.00171 0.01978 D35 -3.13005 -0.00001 0.00000 -0.00210 -0.00210 -3.13214 D36 0.49258 0.00001 0.00000 -0.00107 -0.00107 0.49151 D37 -2.77748 -0.00004 0.00000 -0.00191 -0.00192 -2.77940 D38 -3.04087 0.00002 0.00000 -0.00020 -0.00020 -3.04108 D39 -0.02775 -0.00003 0.00000 -0.00105 -0.00105 -0.02880 D40 -1.84242 0.00006 0.00000 -0.00252 -0.00252 -1.84494 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.027394 0.001800 NO RMS Displacement 0.009415 0.001200 NO Predicted change in Energy=-2.617606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357268 0.773127 0.021281 2 6 0 -0.941991 1.212130 -1.164252 3 6 0 -1.655672 2.517194 -1.190836 4 6 0 -1.150063 3.534097 -0.230974 5 6 0 -0.023761 3.092817 0.620718 6 6 0 0.121997 1.746476 0.921852 7 1 0 -3.040015 1.973292 -2.723743 8 1 0 -0.137625 -0.276965 0.179607 9 1 0 -1.139405 0.518411 -1.983782 10 6 0 -2.685370 2.717125 -2.024682 11 6 0 -1.674334 4.763302 -0.114799 12 1 0 0.423907 3.853736 1.260754 13 1 0 0.707979 1.433038 1.786375 14 1 0 -1.304797 5.502188 0.580877 15 1 0 -2.500779 5.120645 -0.710481 16 1 0 -3.245862 3.641103 -2.068163 17 16 0 1.333698 3.078240 -1.268131 18 8 0 1.395864 4.454641 -1.636944 19 8 0 0.664254 1.940115 -1.917702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392879 0.000000 3 C 2.489347 1.487696 0.000000 4 C 2.883593 2.511141 1.486965 0.000000 5 C 2.418989 2.750681 2.505235 1.479413 0.000000 6 C 1.410010 2.401962 2.866630 2.478454 1.387285 7 H 4.021528 2.722699 2.135893 3.495987 4.640748 8 H 1.084437 2.161103 3.462644 3.964568 3.400437 9 H 2.167233 1.091718 2.211432 3.488096 3.828269 10 C 3.658573 2.458602 1.339982 2.498400 3.771399 11 C 4.204126 3.774718 2.490623 1.341380 2.460873 12 H 3.411257 3.837240 3.481564 2.191987 1.090437 13 H 2.164668 3.387831 3.952977 3.454919 2.156169 14 H 4.855407 4.645611 3.488878 2.134579 2.729050 15 H 4.902145 4.232283 2.779011 2.138106 3.466958 16 H 4.575482 3.467678 2.135785 2.789101 4.232332 17 S 3.136159 2.944811 3.042544 2.729939 2.326082 18 O 4.401900 4.025280 3.642057 3.050556 2.994484 19 O 2.482946 1.917725 2.498681 2.945772 2.871525 6 7 8 9 10 6 C 0.000000 7 H 4.831162 0.000000 8 H 2.170862 4.681556 0.000000 9 H 3.397350 2.505302 2.513252 0.000000 10 C 4.183962 1.080623 4.507158 2.688127 0.000000 11 C 3.660969 4.056578 5.277541 4.668870 2.976019 12 H 2.155586 5.604556 4.306609 4.908702 4.664074 13 H 1.090421 5.889015 2.494164 4.296912 5.261925 14 H 4.032044 5.136595 5.909477 5.607394 4.056045 15 H 4.574766 3.774895 5.959106 4.965400 2.745561 16 H 4.885926 1.803816 5.483144 3.767690 1.081562 17 S 2.835108 4.740157 3.939306 3.630582 4.105567 18 O 3.937554 5.197620 5.295237 4.694869 4.452615 19 O 2.897344 3.791097 3.155496 2.297563 3.440228 11 12 13 14 15 11 C 0.000000 12 H 2.668722 0.000000 13 H 4.514481 2.493342 0.000000 14 H 1.080036 2.483555 4.697071 0.000000 15 H 1.079603 3.747615 5.488977 1.800987 0.000000 16 H 2.746754 4.959245 5.946921 3.774756 2.141843 17 S 3.635638 2.797208 3.525368 4.031874 4.380138 18 O 3.440684 3.114874 4.617617 3.648239 4.060261 19 O 4.085319 3.717834 3.738880 4.775816 4.646567 16 17 18 19 16 H 0.000000 17 S 4.682866 0.000000 18 O 4.732168 1.426313 0.000000 19 O 4.266732 1.471539 2.633803 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 -0.395325 -2.055795 0.577024 2 6 0 -0.904079 -1.391217 -0.536357 3 6 0 -1.419672 -0.003411 -0.390075 4 6 0 -0.775782 0.800650 0.682286 5 6 0 0.270025 0.097057 1.456822 6 6 0 0.216438 -1.283210 1.585482 7 1 0 -2.861165 -0.143688 -1.959936 8 1 0 -0.331930 -3.138134 0.599993 9 1 0 -1.196617 -1.940493 -1.433333 10 6 0 -2.405193 0.447048 -1.178355 11 6 0 -1.115740 2.068573 0.958150 12 1 0 0.820800 0.698455 2.180715 13 1 0 0.746290 -1.784453 2.396056 14 1 0 -0.645741 2.652716 1.735553 15 1 0 -1.878370 2.614096 0.423039 16 1 0 -2.824731 1.440723 -1.098501 17 16 0 1.619893 0.122610 -0.437342 18 8 0 1.883889 1.510666 -0.632219 19 8 0 0.794754 -0.815561 -1.214778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954278 1.1016847 0.9364470 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 349.5540644495 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000541 -0.001743 0.005259 Ang= 0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.953542804348E-02 A.U. after 13 cycles NFock= 12 Conv=0.47D-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 0.000035563 0.000018796 0.000012132 2 6 -0.000026816 -0.000015541 -0.000003740 3 6 0.000008725 0.000004493 -0.000006159 4 6 0.000005716 0.000005635 0.000002539 5 6 0.000001727 -0.000014488 -0.000011296 6 6 -0.000010412 0.000015626 -0.000005921 7 1 -0.000000325 -0.000000168 -0.000000111 8 1 -0.000005699 -0.000000884 0.000000744 9 1 0.000017043 0.000004298 -0.000007687 10 6 -0.000000997 0.000001616 0.000001700 11 6 -0.000004024 -0.000003570 -0.000001125 12 1 0.000003727 -0.000001887 -0.000000470 13 1 -0.000000286 -0.000000443 -0.000001776 14 1 -0.000000440 -0.000000436 -0.000000424 15 1 0.000000784 -0.000000256 0.000000576 16 1 0.000000990 0.000000414 -0.000000132 17 16 0.000018845 -0.000003909 0.000010726 18 8 -0.000010198 -0.000003916 0.000010672 19 8 -0.000033923 -0.000005381 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035563 RMS 0.000010289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049328 RMS 0.000010163 Search for a saddle point. Step number 29 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 9 10 12 17 18 19 20 21 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03767 0.00201 0.00997 0.01109 0.01488 Eigenvalues --- 0.01742 0.01817 0.01968 0.02011 0.02282 Eigenvalues --- 0.02809 0.03998 0.04475 0.04546 0.06632 Eigenvalues --- 0.07086 0.08485 0.08607 0.08658 0.09490 Eigenvalues --- 0.10197 0.10627 0.10658 0.10919 0.11865 Eigenvalues --- 0.14199 0.14749 0.15591 0.16594 0.17258 Eigenvalues --- 0.21676 0.24841 0.25741 0.26237 0.26837 Eigenvalues --- 0.26971 0.27327 0.27787 0.27975 0.28348 Eigenvalues --- 0.30701 0.35377 0.39216 0.40499 0.45659 Eigenvalues --- 0.48260 0.51539 0.71980 0.75865 0.77880 Eigenvalues --- 0.79687 Eigenvectors required to have negative eigenvalues: R6 D1 D11 D37 D28 1 -0.52477 -0.25844 0.23759 0.22819 -0.22211 D36 R19 A28 D30 D4 1 0.21393 0.19847 -0.19513 -0.17659 -0.16737 RFO step: Lambda0=8.696952734D-09 Lambda=-4.88496036D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031661 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 2.63216 0.00001 0.00000 0.00002 0.00002 2.63218 R2 2.66453 -0.00001 0.00000 0.00002 0.00002 2.66455 R3 2.04929 0.00000 0.00000 0.00001 0.00001 2.04929 R4 2.81134 0.00000 0.00000 0.00000 0.00000 2.81134 R5 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R6 3.62397 -0.00003 0.00000 0.00032 0.00032 3.62430 R7 2.80996 -0.00001 0.00000 0.00001 0.00001 2.80997 R8 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79569 -0.00001 0.00000 0.00001 0.00001 2.79570 R10 2.53484 0.00000 0.00000 -0.00001 -0.00001 2.53483 R11 2.62159 -0.00002 0.00000 -0.00006 -0.00006 2.62153 R12 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06059 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.69534 -0.00001 0.00000 0.00001 0.00001 2.69535 R19 2.78080 0.00001 0.00000 0.00001 0.00001 2.78082 A1 2.05866 -0.00001 0.00000 0.00006 0.00006 2.05872 A2 2.11120 0.00000 0.00000 -0.00004 -0.00004 2.11116 A3 2.10175 0.00000 0.00000 -0.00001 -0.00001 2.10174 A4 2.08642 0.00000 0.00000 0.00003 0.00003 2.08645 A5 2.11130 0.00001 0.00000 0.00008 0.00008 2.11138 A6 1.67341 -0.00002 0.00000 -0.00012 -0.00012 1.67329 A7 2.04572 0.00000 0.00000 0.00004 0.00004 2.04576 A8 1.63261 0.00000 0.00000 -0.00017 -0.00017 1.63244 A9 1.66870 0.00001 0.00000 -0.00021 -0.00021 1.66849 A10 2.01006 0.00000 0.00000 0.00003 0.00003 2.01009 A11 2.10673 0.00000 0.00000 0.00001 0.00001 2.10674 A12 2.16633 0.00000 0.00000 -0.00004 -0.00004 2.16629 A13 2.01142 0.00000 0.00000 0.00001 0.00001 2.01142 A14 2.15280 0.00000 0.00000 -0.00002 -0.00002 2.15278 A15 2.11886 0.00001 0.00000 0.00001 0.00001 2.11887 A16 2.08798 0.00000 0.00000 -0.00005 -0.00005 2.08793 A17 2.02897 0.00000 0.00000 0.00004 0.00004 2.02901 A18 2.10212 -0.00001 0.00000 0.00001 0.00001 2.10212 A19 2.08931 0.00001 0.00000 -0.00001 -0.00001 2.08929 A20 2.08359 0.00000 0.00000 -0.00001 -0.00001 2.08357 A21 2.10310 0.00000 0.00000 0.00002 0.00002 2.10313 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15401 0.00000 0.00000 -0.00001 -0.00001 2.15400 A24 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28108 0.00001 0.00000 0.00005 0.00005 2.28112 A29 2.09579 -0.00005 0.00000 -0.00009 -0.00009 2.09570 D1 -0.53215 0.00001 0.00000 0.00036 0.00036 -0.53179 D2 2.91688 -0.00001 0.00000 -0.00021 -0.00021 2.91667 D3 1.16876 -0.00001 0.00000 0.00009 0.00009 1.16885 D4 2.77167 0.00001 0.00000 0.00030 0.00030 2.77196 D5 -0.06249 -0.00001 0.00000 -0.00027 -0.00027 -0.06276 D6 -1.81061 -0.00001 0.00000 0.00003 0.00003 -1.81058 D7 0.02253 0.00000 0.00000 -0.00026 -0.00026 0.02227 D8 -2.99120 0.00000 0.00000 -0.00023 -0.00023 -2.99143 D9 3.00281 0.00000 0.00000 -0.00020 -0.00020 3.00262 D10 -0.01092 0.00000 0.00000 -0.00017 -0.00017 -0.01108 D11 0.51228 -0.00001 0.00000 -0.00043 -0.00043 0.51185 D12 -2.61714 -0.00001 0.00000 -0.00049 -0.00049 -2.61764 D13 -2.92539 0.00001 0.00000 0.00012 0.00012 -2.92527 D14 0.22837 0.00001 0.00000 0.00006 0.00006 0.22844 D15 -1.21217 0.00002 0.00000 -0.00020 -0.00020 -1.21237 D16 1.94160 0.00002 0.00000 -0.00026 -0.00026 1.94133 D17 -1.12098 0.00003 0.00000 0.00017 0.00017 -1.12082 D18 0.97689 0.00002 0.00000 0.00015 0.00015 0.97704 D19 3.03293 0.00002 0.00000 0.00014 0.00014 3.03308 D20 -0.01311 0.00000 0.00000 0.00037 0.00037 -0.01273 D21 -3.13876 0.00000 0.00000 0.00064 0.00064 -3.13811 D22 3.11584 0.00001 0.00000 0.00044 0.00044 3.11628 D23 -0.00981 0.00000 0.00000 0.00071 0.00071 -0.00910 D24 -0.02158 0.00000 0.00000 0.00013 0.00013 -0.02145 D25 3.12209 0.00000 0.00000 0.00017 0.00017 3.12226 D26 3.13332 0.00000 0.00000 0.00006 0.00006 3.13338 D27 -0.00619 0.00000 0.00000 0.00010 0.00010 -0.00609 D28 -0.47620 0.00000 0.00000 -0.00030 -0.00030 -0.47651 D29 3.04047 0.00000 0.00000 -0.00028 -0.00028 3.04020 D30 2.64978 0.00000 0.00000 -0.00057 -0.00057 2.64922 D31 -0.11673 0.00000 0.00000 -0.00054 -0.00054 -0.11726 D32 -3.13871 0.00000 0.00000 -0.00005 -0.00005 -3.13877 D33 -0.00745 0.00000 0.00000 -0.00009 -0.00009 -0.00753 D34 0.01978 0.00000 0.00000 0.00023 0.00023 0.02001 D35 -3.13214 0.00000 0.00000 0.00020 0.00020 -3.13194 D36 0.49151 0.00000 0.00000 0.00023 0.00023 0.49174 D37 -2.77940 0.00000 0.00000 0.00020 0.00020 -2.77920 D38 -3.04108 0.00000 0.00000 0.00021 0.00021 -3.04087 D39 -0.02880 0.00000 0.00000 0.00018 0.00018 -0.02862 D40 -1.84494 0.00003 0.00000 0.00024 0.00024 -1.84470 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000913 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-2.007668D-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(1,8) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,19) 1.9177 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 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(5,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0806 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0816 -DE/DX = 0.0 ! ! R16 R(11,14) 1.08 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0796 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9525 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.963 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4215 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5432 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.9686 -DE/DX = 0.0 ! ! A6 A(1,2,19) 95.8794 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.211 -DE/DX = 0.0 ! ! A8 A(3,2,19) 93.5418 -DE/DX = 0.0 ! ! A9 A(9,2,19) 95.6093 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1678 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.7069 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.1214 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2458 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3462 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4015 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6323 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.2517 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.4425 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7084 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3809 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.499 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.5075 -DE/DX = 0.0 ! ! A23 A(3,10,16) 123.4155 -DE/DX = 0.0 ! ! A24 A(7,10,16) 113.0769 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.2969 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.6916 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.0092 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6961 -DE/DX = 0.0 ! ! A29 A(2,19,17) 120.0799 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 167.1251 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) 66.9652 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 158.8048 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -3.5803 -DE/DX = 0.0 ! ! D6 D(8,1,2,19) -103.7402 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.2907 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -171.3834 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 172.0486 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.6255 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 29.3515 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -149.9511 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -167.6125 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 13.0849 -DE/DX = 0.0 ! ! D15 D(19,2,3,4) -69.4522 -DE/DX = 0.0 ! ! D16 D(19,2,3,10) 111.2452 -DE/DX = 0.0 ! ! D17 D(1,2,19,17) -64.2275 -DE/DX = 0.0 ! ! D18 D(3,2,19,17) 55.9717 -DE/DX = 0.0 ! ! D19 D(9,2,19,17) 173.7743 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.751 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -179.8375 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 178.5246 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -0.5618 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -1.2365 -DE/DX = 0.0 ! ! D25 D(2,3,10,16) 178.8829 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 179.526 -DE/DX = 0.0 ! ! D27 D(4,3,10,16) -0.3547 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -27.2845 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 174.2062 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 151.8214 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) -6.6879 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) -179.835 -DE/DX = 0.0 ! ! D33 D(3,4,11,15) -0.4267 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) 1.133 -DE/DX = 0.0 ! ! D35 D(5,4,11,15) -179.4586 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 28.1612 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -159.2479 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -174.2409 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) -1.65 -DE/DX = 0.0 ! ! D40 D(18,17,19,2) -105.7071 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357268 0.773127 0.021281 2 6 0 -0.941991 1.212130 -1.164252 3 6 0 -1.655672 2.517194 -1.190836 4 6 0 -1.150063 3.534097 -0.230974 5 6 0 -0.023761 3.092817 0.620718 6 6 0 0.121997 1.746476 0.921852 7 1 0 -3.040015 1.973292 -2.723743 8 1 0 -0.137625 -0.276965 0.179607 9 1 0 -1.139405 0.518411 -1.983782 10 6 0 -2.685370 2.717125 -2.024682 11 6 0 -1.674334 4.763302 -0.114799 12 1 0 0.423907 3.853736 1.260754 13 1 0 0.707979 1.433038 1.786375 14 1 0 -1.304797 5.502188 0.580877 15 1 0 -2.500779 5.120645 -0.710481 16 1 0 -3.245862 3.641103 -2.068163 17 16 0 1.333698 3.078240 -1.268131 18 8 0 1.395864 4.454641 -1.636944 19 8 0 0.664254 1.940115 -1.917702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392879 0.000000 3 C 2.489347 1.487696 0.000000 4 C 2.883593 2.511141 1.486965 0.000000 5 C 2.418989 2.750681 2.505235 1.479413 0.000000 6 C 1.410010 2.401962 2.866630 2.478454 1.387285 7 H 4.021528 2.722699 2.135893 3.495987 4.640748 8 H 1.084437 2.161103 3.462644 3.964568 3.400437 9 H 2.167233 1.091718 2.211432 3.488096 3.828269 10 C 3.658573 2.458602 1.339982 2.498400 3.771399 11 C 4.204126 3.774718 2.490623 1.341380 2.460873 12 H 3.411257 3.837240 3.481564 2.191987 1.090437 13 H 2.164668 3.387831 3.952977 3.454919 2.156169 14 H 4.855407 4.645611 3.488878 2.134579 2.729050 15 H 4.902145 4.232283 2.779011 2.138106 3.466958 16 H 4.575482 3.467678 2.135785 2.789101 4.232332 17 S 3.136159 2.944811 3.042544 2.729939 2.326082 18 O 4.401900 4.025280 3.642057 3.050556 2.994484 19 O 2.482946 1.917725 2.498681 2.945772 2.871525 6 7 8 9 10 6 C 0.000000 7 H 4.831162 0.000000 8 H 2.170862 4.681556 0.000000 9 H 3.397350 2.505302 2.513252 0.000000 10 C 4.183962 1.080623 4.507158 2.688127 0.000000 11 C 3.660969 4.056578 5.277541 4.668870 2.976019 12 H 2.155586 5.604556 4.306609 4.908702 4.664074 13 H 1.090421 5.889015 2.494164 4.296912 5.261925 14 H 4.032044 5.136595 5.909477 5.607394 4.056045 15 H 4.574766 3.774895 5.959106 4.965400 2.745561 16 H 4.885926 1.803816 5.483144 3.767690 1.081562 17 S 2.835108 4.740157 3.939306 3.630582 4.105567 18 O 3.937554 5.197620 5.295237 4.694869 4.452615 19 O 2.897344 3.791097 3.155496 2.297563 3.440228 11 12 13 14 15 11 C 0.000000 12 H 2.668722 0.000000 13 H 4.514481 2.493342 0.000000 14 H 1.080036 2.483555 4.697071 0.000000 15 H 1.079603 3.747615 5.488977 1.800987 0.000000 16 H 2.746754 4.959245 5.946921 3.774756 2.141843 17 S 3.635638 2.797208 3.525368 4.031874 4.380138 18 O 3.440684 3.114874 4.617617 3.648239 4.060261 19 O 4.085319 3.717834 3.738880 4.775816 4.646567 16 17 18 19 16 H 0.000000 17 S 4.682866 0.000000 18 O 4.732168 1.426313 0.000000 19 O 4.266732 1.471539 2.633803 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 -0.395325 -2.055795 0.577024 2 6 0 -0.904079 -1.391217 -0.536357 3 6 0 -1.419672 -0.003411 -0.390075 4 6 0 -0.775782 0.800650 0.682286 5 6 0 0.270025 0.097057 1.456822 6 6 0 0.216438 -1.283210 1.585482 7 1 0 -2.861165 -0.143688 -1.959936 8 1 0 -0.331930 -3.138134 0.599993 9 1 0 -1.196617 -1.940493 -1.433333 10 6 0 -2.405193 0.447048 -1.178355 11 6 0 -1.115740 2.068573 0.958150 12 1 0 0.820800 0.698455 2.180715 13 1 0 0.746290 -1.784453 2.396056 14 1 0 -0.645741 2.652716 1.735553 15 1 0 -1.878370 2.614096 0.423039 16 1 0 -2.824731 1.440723 -1.098501 17 16 0 1.619893 0.122610 -0.437342 18 8 0 1.883889 1.510666 -0.632219 19 8 0 0.794754 -0.815561 -1.214778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954278 1.1016847 0.9364470 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77213 -0.74856 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60121 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51035 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01506 0.02235 0.02839 0.04470 Alpha virt. eigenvalues -- 0.08417 0.10158 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21468 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27503 0.28502 Alpha virt. eigenvalues -- 0.29042 0.29770 0.32658 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.07802 -0.28540 -0.14945 0.33862 0.18674 2 1PX 0.00907 -0.00763 0.01282 0.05066 -0.06060 3 1PY 0.04380 -0.11363 -0.05612 0.06450 0.01349 4 1PZ -0.00471 0.01953 -0.00358 0.05451 -0.11476 5 2 C 1S 0.08535 -0.30690 -0.16308 0.07360 0.37931 6 1PX 0.02478 -0.03349 0.03793 0.08464 -0.03946 7 1PY 0.03188 -0.05137 -0.02829 -0.11770 0.01503 8 1PZ 0.02667 -0.07938 -0.05413 0.10505 0.00060 9 3 C 1S 0.09644 -0.29672 -0.24437 -0.34319 0.25808 10 1PX 0.03862 -0.04824 0.00092 0.09982 -0.08186 11 1PY -0.00442 0.03582 -0.00903 -0.13133 -0.13763 12 1PZ 0.01846 -0.03498 -0.02841 0.05444 -0.14818 13 4 C 1S 0.12207 -0.26232 -0.25378 -0.26368 -0.35632 14 1PX 0.03357 -0.00491 0.00989 0.11108 -0.06800 15 1PY -0.03009 0.07158 0.01764 -0.11342 -0.12594 16 1PZ -0.01256 0.01810 0.00651 0.07666 -0.13455 17 5 C 1S 0.13608 -0.25190 -0.18782 0.16742 -0.33903 18 1PX -0.00152 0.06306 0.05364 0.03930 0.04866 19 1PY -0.01136 0.07119 0.01112 -0.16975 -0.05829 20 1PZ -0.05513 0.04928 0.02278 0.03354 0.00313 21 6 C 1S 0.09746 -0.28301 -0.16291 0.39603 -0.11297 22 1PX -0.00427 0.03992 0.03122 -0.01928 -0.03166 23 1PY 0.03261 -0.04340 -0.03446 -0.00731 -0.12223 24 1PZ -0.03770 0.08730 0.03376 -0.06433 -0.04834 25 7 H 1S 0.00801 -0.04389 -0.04804 -0.13012 0.12843 26 8 H 1S 0.01822 -0.08180 -0.04335 0.12604 0.07645 27 9 H 1S 0.02076 -0.09668 -0.05228 0.00667 0.17538 28 10 C 1S 0.02796 -0.12919 -0.14404 -0.36938 0.27127 29 1PX 0.01888 -0.05783 -0.04950 -0.08633 0.05891 30 1PY -0.00559 0.02883 0.01942 0.01334 -0.08020 31 1PZ 0.01252 -0.04590 -0.04695 -0.07871 0.02172 32 11 C 1S 0.04181 -0.10383 -0.14570 -0.28324 -0.36016 33 1PX 0.01340 -0.01272 -0.01486 0.00354 -0.05867 34 1PY -0.02798 0.06514 0.07023 0.08495 0.10818 35 1PZ -0.00764 0.01556 0.01751 0.04936 -0.00808 36 12 H 1S 0.04510 -0.06917 -0.06748 0.04974 -0.16008 37 13 H 1S 0.02570 -0.08305 -0.04975 0.15432 -0.04955 38 14 H 1S 0.01454 -0.03216 -0.04942 -0.09148 -0.15500 39 15 H 1S 0.01222 -0.03655 -0.05410 -0.13036 -0.11568 40 16 H 1S 0.00938 -0.04275 -0.05453 -0.15693 0.07426 41 17 S 1S 0.61124 0.09342 0.11894 -0.00069 -0.01377 42 1PX -0.10417 0.14130 -0.14534 0.02205 0.02977 43 1PY 0.13463 0.27099 -0.30286 0.02928 0.03418 44 1PZ -0.12874 -0.01759 -0.14966 0.05174 -0.03987 45 1D 0 -0.03978 -0.02147 0.01107 -0.00167 -0.00920 46 1D+1 0.02005 -0.00940 0.03636 -0.00885 0.00192 47 1D-1 0.01503 -0.02118 0.04637 -0.00978 -0.00683 48 1D+2 -0.05948 -0.04306 0.01941 -0.00414 -0.00794 49 1D-2 0.05841 0.00227 0.02860 -0.00222 0.00451 50 18 O 1S 0.47370 0.42963 -0.33874 0.05220 0.09463 51 1PX -0.07198 -0.01594 0.00635 0.00252 0.00486 52 1PY -0.25711 -0.15230 0.07578 -0.01190 -0.02035 53 1PZ 0.02074 0.02011 -0.03887 0.01027 -0.00905 54 19 O 1S 0.37404 -0.27275 0.59728 -0.10084 0.01969 55 1PX 0.09390 0.01978 0.13298 -0.02330 -0.05901 56 1PY 0.16056 -0.01289 0.12030 -0.03726 -0.02313 57 1PZ 0.11542 -0.08210 0.09271 0.00980 0.00275 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77213 -0.74856 -0.71659 1 1 C 1S -0.24210 0.32344 -0.10591 0.11439 -0.23695 2 1PX 0.09563 0.09877 -0.06959 -0.05355 0.02412 3 1PY 0.02687 -0.08064 -0.00921 -0.05515 0.13166 4 1PZ 0.19834 0.16182 -0.17872 -0.08840 0.07246 5 2 C 1S -0.33549 -0.18358 0.25067 0.03590 0.13537 6 1PX -0.05828 0.05445 -0.02305 -0.03280 -0.13162 7 1PY 0.12476 -0.14172 -0.12679 -0.11890 0.20575 8 1PZ -0.05985 0.06645 -0.16674 0.07621 -0.11322 9 3 C 1S 0.11448 -0.15044 -0.23553 -0.10150 0.18764 10 1PX -0.15807 -0.17223 -0.10652 -0.04911 0.04391 11 1PY 0.10563 0.14110 -0.17714 -0.00795 -0.17909 12 1PZ -0.11523 -0.08503 -0.21667 -0.03615 -0.06276 13 4 C 1S -0.14361 -0.12558 -0.21659 -0.03480 -0.20507 14 1PX 0.04409 -0.13564 0.14329 0.08777 -0.13442 15 1PY -0.15778 0.24447 0.14877 0.02412 0.07256 16 1PZ -0.02108 0.00196 0.22559 0.04801 -0.10416 17 5 C 1S 0.26476 -0.26039 0.27561 0.04579 -0.13656 18 1PX 0.06610 0.04449 0.12058 0.06011 0.12136 19 1PY -0.15827 -0.10309 0.05332 0.10339 -0.22558 20 1PZ 0.07080 0.06082 0.16309 -0.06809 0.08528 21 6 C 1S 0.29887 0.26217 -0.04297 -0.15151 0.21149 22 1PX 0.07646 -0.01659 0.08196 -0.01035 0.11086 23 1PY 0.13488 -0.25071 0.19086 0.00724 0.01518 24 1PZ 0.09304 -0.02099 0.09145 -0.08063 0.13665 25 7 H 1S 0.16670 0.11900 0.18435 0.08556 -0.14789 26 8 H 1S -0.11856 0.19702 -0.04712 0.08134 -0.18728 27 9 H 1S -0.14883 -0.07829 0.24035 0.01713 0.07500 28 10 C 1S 0.37682 0.25398 0.17505 0.10569 -0.22436 29 1PX 0.01630 -0.06090 -0.11028 -0.06737 0.15780 30 1PY -0.00806 0.06978 -0.04448 0.01532 -0.12665 31 1PZ 0.01199 -0.02089 -0.14254 -0.05518 0.09113 32 11 C 1S -0.31328 0.32635 0.18660 -0.00411 0.24494 33 1PX -0.01841 -0.05535 0.03908 0.02797 -0.09299 34 1PY 0.03381 0.06702 0.13308 0.01893 0.20267 35 1PZ 0.00026 -0.01789 0.10708 0.02077 0.00349 36 12 H 1S 0.11426 -0.11199 0.24350 0.04733 -0.06641 37 13 H 1S 0.15839 0.17142 -0.00711 -0.11076 0.18940 38 14 H 1S -0.13800 0.15018 0.18448 0.01926 0.16159 39 15 H 1S -0.12193 0.20297 0.08702 -0.00994 0.20652 40 16 H 1S 0.16067 0.17272 0.08385 0.07086 -0.19841 41 17 S 1S 0.04865 -0.00912 -0.07795 0.48629 0.16503 42 1PX -0.00663 0.04610 0.00324 -0.00176 0.02100 43 1PY -0.02472 -0.02006 0.01872 -0.05945 -0.01556 44 1PZ 0.02892 -0.06763 0.04456 0.06962 -0.00790 45 1D 0 0.00808 -0.00215 0.00032 0.00771 0.00094 46 1D+1 -0.00058 0.00780 -0.00486 -0.00258 0.00358 47 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 48 1D+2 0.00293 -0.01171 -0.00242 0.00997 0.00393 49 1D-2 -0.00062 0.00758 -0.00102 -0.00607 0.00179 50 18 O 1S -0.05658 0.04161 0.08326 -0.46899 -0.14900 51 1PX 0.00089 0.01636 0.00749 -0.04845 -0.00603 52 1PY -0.00396 -0.00394 0.03590 -0.22336 -0.09505 53 1PZ 0.00642 -0.01891 0.01486 0.05229 0.00177 54 19 O 1S -0.05036 0.05068 0.13599 -0.46264 -0.15583 55 1PX 0.06769 0.08122 -0.09725 0.18362 0.01978 56 1PY 0.04201 -0.00065 -0.08557 0.16087 0.08156 57 1PZ -0.00737 -0.02126 -0.03072 0.16087 0.04597 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60121 -0.58671 -0.54655 1 1 C 1S -0.05137 -0.05342 0.17605 -0.04416 -0.02456 2 1PX -0.00523 -0.04676 -0.10282 -0.22711 -0.02612 3 1PY 0.37517 -0.04618 -0.13166 0.11044 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H 1S 0.00000 0.86340 38 14 H 1S 0.00000 0.00000 0.83898 39 15 H 1S 0.00000 0.00000 0.00000 0.84105 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83887 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 41 42 43 44 45 41 17 S 1S 1.88224 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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 1PX 1.59870 52 1PY 0.00000 1.44903 53 1PZ 0.00000 0.00000 1.68968 54 19 O 1S 0.00000 0.00000 0.00000 1.88943 55 1PX 0.00000 0.00000 0.00000 0.00000 1.51467 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 1.55307 57 1PZ 0.00000 1.65360 Gross orbital populations: 1 1 1 C 1S 1.10375 2 1PX 1.13450 3 1PY 1.08362 4 1PZ 1.01789 5 2 C 1S 1.12764 6 1PX 0.80888 7 1PY 0.95529 8 1PZ 0.98544 9 3 C 1S 1.10025 10 1PX 0.97746 11 1PY 0.96962 12 1PZ 0.97455 13 4 C 1S 1.08381 14 1PX 0.94748 15 1PY 0.95043 16 1PZ 0.94873 17 5 C 1S 1.12057 18 1PX 1.08898 19 1PY 1.02302 20 1PZ 1.11326 21 6 C 1S 1.10803 22 1PX 0.94271 23 1PY 0.97488 24 1PZ 0.98005 25 7 H 1S 0.84340 26 8 H 1S 0.83328 27 9 H 1S 0.85684 28 10 C 1S 1.12366 29 1PX 1.02644 30 1PY 1.12473 31 1PZ 1.04503 32 11 C 1S 1.12164 33 1PX 1.09719 34 1PY 1.03472 35 1PZ 1.10448 36 12 H 1S 0.83225 37 13 H 1S 0.86340 38 14 H 1S 0.83898 39 15 H 1S 0.84105 40 16 H 1S 0.83887 41 17 S 1S 1.88224 42 1PX 0.81774 43 1PY 0.79133 44 1PZ 0.86878 45 1D 0 0.06628 46 1D+1 0.02980 47 1D-1 0.09134 48 1D+2 0.12352 49 1D-2 0.15902 50 18 O 1S 1.87500 51 1PX 1.59870 52 1PY 1.44903 53 1PZ 1.68968 54 19 O 1S 1.88943 55 1PX 1.51467 56 1PY 1.55307 57 1PZ 1.65360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.339760 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877237 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021882 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930445 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345825 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005669 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 0.843403 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833276 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856840 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319858 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.358024 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832245 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.863396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838984 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841048 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838872 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830051 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612400 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610785 Mulliken charges: 1 1 C -0.339760 2 C 0.122763 3 C -0.021882 4 C 0.069555 5 C -0.345825 6 C -0.005669 7 H 0.156597 8 H 0.166724 9 H 0.143160 10 C -0.319858 11 C -0.358024 12 H 0.167755 13 H 0.136604 14 H 0.161016 15 H 0.158952 16 H 0.161128 17 S 1.169949 18 O -0.612400 19 O -0.610785 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173036 2 C 0.265923 3 C -0.021882 4 C 0.069555 5 C -0.178070 6 C 0.130935 10 C -0.002133 11 C -0.038055 17 S 1.169949 18 O -0.612400 19 O -0.610785 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6168 Y= -1.0773 Z= 1.4842 Tot= 1.9349 N-N= 3.495540644495D+02 E-N=-6.274418819879D+02 KE=-3.453926026411D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168408 -0.927388 2 O -1.107203 -1.027380 3 O -1.071309 -0.931044 4 O -1.014347 -1.021948 5 O -0.990062 -1.003307 6 O -0.899020 -0.909155 7 O -0.848099 -0.862474 8 O -0.772127 -0.773501 9 O -0.748559 -0.638204 10 O -0.716588 -0.719285 11 O -0.633578 -0.629355 12 O -0.607320 -0.580553 13 O -0.601209 -0.604237 14 O -0.586708 -0.497799 15 O -0.546551 -0.405682 16 O -0.539333 -0.464968 17 O -0.525059 -0.511743 18 O -0.518672 -0.434598 19 O -0.510347 -0.528878 20 O -0.490993 -0.485148 21 O -0.471890 -0.380342 22 O -0.454004 -0.435119 23 O -0.443495 -0.394770 24 O -0.433309 -0.382371 25 O -0.426190 -0.355229 26 O -0.402677 -0.386097 27 O -0.369115 -0.361204 28 O -0.350112 -0.281349 29 O -0.307677 -0.336502 30 V -0.030765 -0.281983 31 V -0.015056 -0.177752 32 V 0.022350 -0.140780 33 V 0.028387 -0.245069 34 V 0.044695 -0.247373 35 V 0.084175 -0.211984 36 V 0.101583 -0.068039 37 V 0.133931 -0.221184 38 V 0.138731 -0.224533 39 V 0.152073 -0.239691 40 V 0.166335 -0.180797 41 V 0.173049 -0.214224 42 V 0.188410 -0.249075 43 V 0.195933 -0.212903 44 V 0.208027 -0.210057 45 V 0.209865 -0.234025 46 V 0.211689 -0.217214 47 V 0.214685 -0.225408 48 V 0.219738 -0.241903 49 V 0.222776 -0.243490 50 V 0.227004 -0.244658 51 V 0.228414 -0.232253 52 V 0.238940 -0.253146 53 V 0.275034 -0.067952 54 V 0.285018 -0.126672 55 V 0.290417 -0.107172 56 V 0.297701 -0.108778 57 V 0.326580 -0.045361 Total kinetic energy from orbitals=-3.453926026411D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RPM6|ZDO|C8H8O2S1|HYT215|07-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.3572681232 ,0.773127477,0.0212813406|C,-0.9419905037,1.2121302217,-1.1642518189|C ,-1.6556715086,2.5171943556,-1.190836474|C,-1.1500628961,3.5340969328, -0.2309744001|C,-0.0237612331,3.0928166313,0.6207179513|C,0.1219974745 ,1.746475879,0.9218516414|H,-3.0400154406,1.9732916967,-2.7237428891|H ,-0.1376246197,-0.2769645972,0.1796071815|H,-1.1394053119,0.518410608, -1.9837817639|C,-2.6853704591,2.7171250227,-2.0246823321|C,-1.67433415 76,4.7633017471,-0.114799355|H,0.4239073518,3.8537359062,1.2607542652| H,0.707978916,1.4330375326,1.7863750205|H,-1.3047966054,5.5021884751,0 .5808768218|H,-2.5007793719,5.1206447268,-0.7104811241|H,-3.2458618929 ,3.6411029156,-2.0681630914|S,1.3336977757,3.0782401082,-1.2681307187| O,1.3958636528,4.4546413942,-1.6369436504|O,0.6642536531,1.9401152263, -1.9177015346||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=4. 696e-009|RMSF=1.029e-005|Dipole=-0.1864273,-0.3784208,0.6336777|PG=C01 [X(C8H8O2S1)]||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 07 19:42:05 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3572681232,0.773127477,0.0212813406 C,0,-0.9419905037,1.2121302217,-1.1642518189 C,0,-1.6556715086,2.5171943556,-1.190836474 C,0,-1.1500628961,3.5340969328,-0.2309744001 C,0,-0.0237612331,3.0928166313,0.6207179513 C,0,0.1219974745,1.746475879,0.9218516414 H,0,-3.0400154406,1.9732916967,-2.7237428891 H,0,-0.1376246197,-0.2769645972,0.1796071815 H,0,-1.1394053119,0.518410608,-1.9837817639 C,0,-2.6853704591,2.7171250227,-2.0246823321 C,0,-1.6743341576,4.7633017471,-0.114799355 H,0,0.4239073518,3.8537359062,1.2607542652 H,0,0.707978916,1.4330375326,1.7863750205 H,0,-1.3047966054,5.5021884751,0.5808768218 H,0,-2.5007793719,5.1206447268,-0.7104811241 H,0,-3.2458618929,3.6411029156,-2.0681630914 S,0,1.3336977757,3.0782401082,-1.2681307187 O,0,1.3958636528,4.4546413942,-1.6369436504 O,0,0.6642536531,1.9401152263,-1.9177015346 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(1,8) 1.0844 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4877 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.9177 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,10) 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(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.08 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4263 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9525 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.963 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.4215 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5432 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.9686 calculate D2E/DX2 analytically ! ! A6 A(1,2,19) 95.8794 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 117.211 calculate D2E/DX2 analytically ! ! A8 A(3,2,19) 93.5418 calculate D2E/DX2 analytically ! ! A9 A(9,2,19) 95.6093 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.1678 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.7069 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.1214 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2458 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.3462 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.4015 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6323 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.2517 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.4425 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.7084 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.3809 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.499 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.5075 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 123.4155 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 113.0769 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.2969 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.6916 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 113.0092 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6961 calculate D2E/DX2 analytically ! ! A29 A(2,19,17) 120.0799 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -30.4898 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 167.1251 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) 66.9652 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 158.8048 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -3.5803 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,19) -103.7402 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.2907 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -171.3834 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 172.0486 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.6255 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 29.3515 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -149.9511 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -167.6125 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 13.0849 calculate D2E/DX2 analytically ! ! D15 D(19,2,3,4) -69.4522 calculate D2E/DX2 analytically ! ! D16 D(19,2,3,10) 111.2452 calculate D2E/DX2 analytically ! ! D17 D(1,2,19,17) -64.2275 calculate D2E/DX2 analytically ! ! D18 D(3,2,19,17) 55.9717 calculate D2E/DX2 analytically ! ! D19 D(9,2,19,17) 173.7743 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.751 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -179.8375 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 178.5246 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -0.5618 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) -1.2365 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,16) 178.8829 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) 179.526 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,16) -0.3547 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -27.2845 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 174.2062 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 151.8214 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) -6.6879 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) -179.835 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,15) -0.4267 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) 1.133 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,15) -179.4586 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 28.1612 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) -159.2479 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) -174.2409 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) -1.65 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,2) -105.7071 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 -0.357268 0.773127 0.021281 2 6 0 -0.941991 1.212130 -1.164252 3 6 0 -1.655672 2.517194 -1.190836 4 6 0 -1.150063 3.534097 -0.230974 5 6 0 -0.023761 3.092817 0.620718 6 6 0 0.121997 1.746476 0.921852 7 1 0 -3.040015 1.973292 -2.723743 8 1 0 -0.137625 -0.276965 0.179607 9 1 0 -1.139405 0.518411 -1.983782 10 6 0 -2.685370 2.717125 -2.024682 11 6 0 -1.674334 4.763302 -0.114799 12 1 0 0.423907 3.853736 1.260754 13 1 0 0.707979 1.433038 1.786375 14 1 0 -1.304797 5.502188 0.580877 15 1 0 -2.500779 5.120645 -0.710481 16 1 0 -3.245862 3.641103 -2.068163 17 16 0 1.333698 3.078240 -1.268131 18 8 0 1.395864 4.454641 -1.636944 19 8 0 0.664254 1.940115 -1.917702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392879 0.000000 3 C 2.489347 1.487696 0.000000 4 C 2.883593 2.511141 1.486965 0.000000 5 C 2.418989 2.750681 2.505235 1.479413 0.000000 6 C 1.410010 2.401962 2.866630 2.478454 1.387285 7 H 4.021528 2.722699 2.135893 3.495987 4.640748 8 H 1.084437 2.161103 3.462644 3.964568 3.400437 9 H 2.167233 1.091718 2.211432 3.488096 3.828269 10 C 3.658573 2.458602 1.339982 2.498400 3.771399 11 C 4.204126 3.774718 2.490623 1.341380 2.460873 12 H 3.411257 3.837240 3.481564 2.191987 1.090437 13 H 2.164668 3.387831 3.952977 3.454919 2.156169 14 H 4.855407 4.645611 3.488878 2.134579 2.729050 15 H 4.902145 4.232283 2.779011 2.138106 3.466958 16 H 4.575482 3.467678 2.135785 2.789101 4.232332 17 S 3.136159 2.944811 3.042544 2.729939 2.326082 18 O 4.401900 4.025280 3.642057 3.050556 2.994484 19 O 2.482946 1.917725 2.498681 2.945772 2.871525 6 7 8 9 10 6 C 0.000000 7 H 4.831162 0.000000 8 H 2.170862 4.681556 0.000000 9 H 3.397350 2.505302 2.513252 0.000000 10 C 4.183962 1.080623 4.507158 2.688127 0.000000 11 C 3.660969 4.056578 5.277541 4.668870 2.976019 12 H 2.155586 5.604556 4.306609 4.908702 4.664074 13 H 1.090421 5.889015 2.494164 4.296912 5.261925 14 H 4.032044 5.136595 5.909477 5.607394 4.056045 15 H 4.574766 3.774895 5.959106 4.965400 2.745561 16 H 4.885926 1.803816 5.483144 3.767690 1.081562 17 S 2.835108 4.740157 3.939306 3.630582 4.105567 18 O 3.937554 5.197620 5.295237 4.694869 4.452615 19 O 2.897344 3.791097 3.155496 2.297563 3.440228 11 12 13 14 15 11 C 0.000000 12 H 2.668722 0.000000 13 H 4.514481 2.493342 0.000000 14 H 1.080036 2.483555 4.697071 0.000000 15 H 1.079603 3.747615 5.488977 1.800987 0.000000 16 H 2.746754 4.959245 5.946921 3.774756 2.141843 17 S 3.635638 2.797208 3.525368 4.031874 4.380138 18 O 3.440684 3.114874 4.617617 3.648239 4.060261 19 O 4.085319 3.717834 3.738880 4.775816 4.646567 16 17 18 19 16 H 0.000000 17 S 4.682866 0.000000 18 O 4.732168 1.426313 0.000000 19 O 4.266732 1.471539 2.633803 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 -0.395325 -2.055795 0.577024 2 6 0 -0.904079 -1.391217 -0.536357 3 6 0 -1.419672 -0.003411 -0.390075 4 6 0 -0.775782 0.800650 0.682286 5 6 0 0.270025 0.097057 1.456822 6 6 0 0.216438 -1.283210 1.585482 7 1 0 -2.861165 -0.143688 -1.959936 8 1 0 -0.331930 -3.138134 0.599993 9 1 0 -1.196617 -1.940493 -1.433333 10 6 0 -2.405193 0.447048 -1.178355 11 6 0 -1.115740 2.068573 0.958150 12 1 0 0.820800 0.698455 2.180715 13 1 0 0.746290 -1.784453 2.396056 14 1 0 -0.645741 2.652716 1.735553 15 1 0 -1.878370 2.614096 0.423039 16 1 0 -2.824731 1.440723 -1.098501 17 16 0 1.619893 0.122610 -0.437342 18 8 0 1.883889 1.510666 -0.632219 19 8 0 0.794754 -0.815561 -1.214778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954278 1.1016847 0.9364470 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.747055353461 -3.884890162248 1.090417065911 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 -1.708462414624 -2.629018523414 -1.013567396048 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 -2.682791974156 -0.006445488148 -0.737134495452 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 -1.466015381307 1.513009597940 1.289333241332 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 0.510274165140 0.183410924012 2.752995315680 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 0.409007635492 -2.424914714648 2.996126754483 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 -5.406817561958 -0.271530337981 -3.703741381891 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 -0.627257417491 -5.930214098874 1.133821571552 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.261278093535 -3.667000878802 -2.708606322373 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -4.545156938844 0.844798954588 -2.226768384796 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -2.108443332076 3.909036884554 1.810641043638 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.551086358215 1.319888313693 4.120953712311 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.410282886011 -3.372127312199 4.527889927550 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.220273553601 5.012906509737 3.279719363770 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 H15 Shell 15 S 6 bf 39 - 39 -3.549604046043 4.939926460523 0.799428788983 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 -5.337967102126 2.722571053833 -2.075866842350 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 S17 Shell 17 SPD 6 bf 41 - 49 3.061154851010 0.231699676345 -0.826457441430 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 O18 Shell 18 SP 6 bf 50 - 53 3.560034572230 2.854744112772 -1.194719911371 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 O19 Shell 19 SP 6 bf 54 - 57 1.501866987442 -1.541186533680 -2.295597416524 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 349.5540644495 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1-directTS.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=1902639. 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) = 0.953542803819E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -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=6.44D-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=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.39 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77213 -0.74856 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60121 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51035 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01506 0.02235 0.02839 0.04470 Alpha virt. eigenvalues -- 0.08417 0.10158 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21468 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27503 0.28502 Alpha virt. eigenvalues -- 0.29042 0.29770 0.32658 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.07802 -0.28540 -0.14945 0.33862 0.18674 2 1PX 0.00907 -0.00763 0.01282 0.05066 -0.06060 3 1PY 0.04380 -0.11363 -0.05612 0.06450 0.01349 4 1PZ -0.00471 0.01953 -0.00358 0.05451 -0.11476 5 2 C 1S 0.08535 -0.30690 -0.16308 0.07360 0.37931 6 1PX 0.02478 -0.03349 0.03793 0.08464 -0.03946 7 1PY 0.03188 -0.05137 -0.02829 -0.11770 0.01503 8 1PZ 0.02667 -0.07938 -0.05413 0.10505 0.00060 9 3 C 1S 0.09644 -0.29672 -0.24437 -0.34319 0.25808 10 1PX 0.03862 -0.04824 0.00092 0.09982 -0.08186 11 1PY -0.00442 0.03582 -0.00903 -0.13133 -0.13763 12 1PZ 0.01846 -0.03498 -0.02841 0.05444 -0.14818 13 4 C 1S 0.12207 -0.26232 -0.25378 -0.26368 -0.35632 14 1PX 0.03357 -0.00491 0.00989 0.11108 -0.06800 15 1PY -0.03009 0.07158 0.01764 -0.11342 -0.12594 16 1PZ -0.01256 0.01810 0.00651 0.07666 -0.13455 17 5 C 1S 0.13608 -0.25190 -0.18782 0.16742 -0.33903 18 1PX -0.00152 0.06306 0.05364 0.03930 0.04866 19 1PY -0.01136 0.07119 0.01112 -0.16975 -0.05829 20 1PZ -0.05513 0.04928 0.02278 0.03354 0.00313 21 6 C 1S 0.09746 -0.28301 -0.16291 0.39603 -0.11297 22 1PX -0.00427 0.03992 0.03122 -0.01928 -0.03166 23 1PY 0.03261 -0.04340 -0.03446 -0.00731 -0.12223 24 1PZ -0.03770 0.08730 0.03376 -0.06433 -0.04834 25 7 H 1S 0.00801 -0.04389 -0.04804 -0.13012 0.12843 26 8 H 1S 0.01822 -0.08180 -0.04335 0.12604 0.07645 27 9 H 1S 0.02076 -0.09668 -0.05228 0.00667 0.17538 28 10 C 1S 0.02796 -0.12919 -0.14404 -0.36938 0.27127 29 1PX 0.01888 -0.05783 -0.04950 -0.08633 0.05891 30 1PY -0.00559 0.02883 0.01942 0.01334 -0.08020 31 1PZ 0.01252 -0.04590 -0.04695 -0.07871 0.02172 32 11 C 1S 0.04181 -0.10383 -0.14570 -0.28324 -0.36016 33 1PX 0.01340 -0.01272 -0.01486 0.00354 -0.05867 34 1PY -0.02798 0.06514 0.07023 0.08495 0.10818 35 1PZ -0.00764 0.01556 0.01751 0.04936 -0.00808 36 12 H 1S 0.04510 -0.06917 -0.06748 0.04974 -0.16008 37 13 H 1S 0.02570 -0.08305 -0.04975 0.15432 -0.04955 38 14 H 1S 0.01454 -0.03216 -0.04942 -0.09148 -0.15500 39 15 H 1S 0.01222 -0.03655 -0.05410 -0.13036 -0.11568 40 16 H 1S 0.00938 -0.04275 -0.05453 -0.15693 0.07426 41 17 S 1S 0.61124 0.09342 0.11894 -0.00069 -0.01377 42 1PX -0.10417 0.14130 -0.14534 0.02205 0.02977 43 1PY 0.13463 0.27099 -0.30286 0.02928 0.03418 44 1PZ -0.12874 -0.01759 -0.14966 0.05174 -0.03987 45 1D 0 -0.03978 -0.02147 0.01107 -0.00167 -0.00920 46 1D+1 0.02005 -0.00940 0.03636 -0.00885 0.00192 47 1D-1 0.01503 -0.02118 0.04637 -0.00978 -0.00683 48 1D+2 -0.05948 -0.04306 0.01941 -0.00414 -0.00794 49 1D-2 0.05841 0.00227 0.02860 -0.00222 0.00451 50 18 O 1S 0.47370 0.42963 -0.33874 0.05220 0.09463 51 1PX -0.07198 -0.01594 0.00635 0.00252 0.00486 52 1PY -0.25711 -0.15230 0.07578 -0.01190 -0.02035 53 1PZ 0.02074 0.02011 -0.03887 0.01027 -0.00905 54 19 O 1S 0.37404 -0.27275 0.59728 -0.10084 0.01969 55 1PX 0.09390 0.01978 0.13298 -0.02330 -0.05901 56 1PY 0.16056 -0.01289 0.12030 -0.03726 -0.02313 57 1PZ 0.11542 -0.08210 0.09271 0.00980 0.00275 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77213 -0.74856 -0.71659 1 1 C 1S -0.24210 0.32344 -0.10591 0.11439 -0.23695 2 1PX 0.09563 0.09877 -0.06959 -0.05355 0.02412 3 1PY 0.02687 -0.08064 -0.00921 -0.05515 0.13166 4 1PZ 0.19834 0.16182 -0.17872 -0.08840 0.07246 5 2 C 1S -0.33549 -0.18358 0.25067 0.03590 0.13537 6 1PX -0.05828 0.05445 -0.02305 -0.03280 -0.13162 7 1PY 0.12476 -0.14172 -0.12679 -0.11890 0.20575 8 1PZ -0.05985 0.06645 -0.16674 0.07621 -0.11322 9 3 C 1S 0.11448 -0.15044 -0.23553 -0.10150 0.18764 10 1PX -0.15807 -0.17223 -0.10652 -0.04911 0.04391 11 1PY 0.10563 0.14110 -0.17714 -0.00795 -0.17909 12 1PZ -0.11523 -0.08503 -0.21667 -0.03615 -0.06276 13 4 C 1S -0.14361 -0.12558 -0.21659 -0.03480 -0.20507 14 1PX 0.04409 -0.13564 0.14329 0.08777 -0.13442 15 1PY -0.15778 0.24447 0.14877 0.02412 0.07256 16 1PZ -0.02108 0.00196 0.22559 0.04801 -0.10416 17 5 C 1S 0.26476 -0.26039 0.27561 0.04579 -0.13656 18 1PX 0.06610 0.04449 0.12058 0.06011 0.12136 19 1PY -0.15827 -0.10309 0.05332 0.10339 -0.22558 20 1PZ 0.07080 0.06082 0.16309 -0.06809 0.08528 21 6 C 1S 0.29887 0.26217 -0.04297 -0.15151 0.21149 22 1PX 0.07646 -0.01659 0.08196 -0.01035 0.11086 23 1PY 0.13488 -0.25071 0.19086 0.00724 0.01518 24 1PZ 0.09304 -0.02099 0.09145 -0.08063 0.13665 25 7 H 1S 0.16670 0.11900 0.18435 0.08556 -0.14789 26 8 H 1S -0.11856 0.19702 -0.04712 0.08134 -0.18728 27 9 H 1S -0.14883 -0.07829 0.24035 0.01713 0.07500 28 10 C 1S 0.37682 0.25398 0.17505 0.10569 -0.22436 29 1PX 0.01630 -0.06090 -0.11028 -0.06737 0.15780 30 1PY -0.00806 0.06978 -0.04448 0.01532 -0.12665 31 1PZ 0.01199 -0.02089 -0.14254 -0.05518 0.09113 32 11 C 1S -0.31328 0.32635 0.18660 -0.00411 0.24494 33 1PX -0.01841 -0.05535 0.03908 0.02797 -0.09299 34 1PY 0.03381 0.06702 0.13308 0.01893 0.20267 35 1PZ 0.00026 -0.01789 0.10708 0.02077 0.00349 36 12 H 1S 0.11426 -0.11199 0.24350 0.04733 -0.06641 37 13 H 1S 0.15839 0.17142 -0.00711 -0.11076 0.18940 38 14 H 1S -0.13800 0.15018 0.18448 0.01926 0.16159 39 15 H 1S -0.12193 0.20297 0.08702 -0.00994 0.20652 40 16 H 1S 0.16067 0.17272 0.08385 0.07086 -0.19841 41 17 S 1S 0.04865 -0.00912 -0.07795 0.48629 0.16503 42 1PX -0.00663 0.04610 0.00324 -0.00176 0.02100 43 1PY -0.02472 -0.02006 0.01872 -0.05945 -0.01556 44 1PZ 0.02892 -0.06763 0.04456 0.06962 -0.00790 45 1D 0 0.00808 -0.00215 0.00032 0.00771 0.00094 46 1D+1 -0.00058 0.00780 -0.00486 -0.00258 0.00358 47 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 48 1D+2 0.00293 -0.01171 -0.00242 0.00997 0.00393 49 1D-2 -0.00062 0.00758 -0.00102 -0.00607 0.00179 50 18 O 1S -0.05658 0.04161 0.08326 -0.46899 -0.14900 51 1PX 0.00089 0.01636 0.00749 -0.04845 -0.00603 52 1PY -0.00396 -0.00394 0.03590 -0.22336 -0.09505 53 1PZ 0.00642 -0.01891 0.01486 0.05229 0.00177 54 19 O 1S -0.05036 0.05068 0.13599 -0.46264 -0.15583 55 1PX 0.06769 0.08122 -0.09725 0.18362 0.01978 56 1PY 0.04201 -0.00065 -0.08557 0.16087 0.08156 57 1PZ -0.00737 -0.02126 -0.03072 0.16087 0.04597 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60121 -0.58671 -0.54655 1 1 C 1S -0.05137 -0.05342 0.17605 -0.04416 -0.02456 2 1PX -0.00523 -0.04676 -0.10282 -0.22711 -0.02612 3 1PY 0.37517 -0.04618 -0.13166 0.11044 -0.09784 4 1PZ -0.05531 -0.27911 -0.07096 -0.06427 -0.05878 5 2 C 1S -0.01774 0.08542 -0.12934 0.10508 0.04550 6 1PX 0.14273 0.14201 -0.02171 -0.21255 -0.05813 7 1PY 0.10333 -0.26806 -0.00735 -0.15049 0.01232 8 1PZ 0.22024 -0.05086 0.25302 0.11510 0.01709 9 3 C 1S -0.10193 -0.05167 0.19245 -0.06076 -0.01379 10 1PX 0.10625 0.03484 -0.17833 -0.09605 0.11210 11 1PY -0.05225 0.28935 0.06647 -0.07544 -0.03540 12 1PZ 0.09403 0.14285 -0.02781 0.15033 0.02894 13 4 C 1S -0.10775 0.00380 -0.20184 0.07761 0.01243 14 1PX 0.01854 -0.20454 -0.02381 -0.15946 0.02574 15 1PY -0.13194 0.01920 -0.13041 0.00012 0.02375 16 1PZ -0.03505 -0.23203 -0.02453 0.13318 -0.08843 17 5 C 1S -0.02498 0.03171 0.19434 -0.00669 -0.01791 18 1PX -0.08852 0.18953 0.13255 -0.20743 0.09518 19 1PY -0.22090 -0.18530 0.05526 -0.16337 0.04546 20 1PZ -0.17331 0.10053 0.16704 0.14005 -0.00418 21 6 C 1S -0.02567 0.00267 -0.16628 0.06201 -0.01405 22 1PX -0.13830 0.17882 -0.07012 -0.10974 0.13503 23 1PY 0.20493 0.20103 0.15787 0.16871 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H 1S 0.00000 0.86340 38 14 H 1S 0.00000 0.00000 0.83898 39 15 H 1S 0.00000 0.00000 0.00000 0.84105 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83887 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 41 42 43 44 45 41 17 S 1S 1.88224 42 1PX 0.00000 0.81774 43 1PY 0.00000 0.00000 0.79133 44 1PZ 0.00000 0.00000 0.00000 0.86878 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.06628 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 46 47 48 49 50 46 1D+1 0.02980 47 1D-1 0.00000 0.09134 48 1D+2 0.00000 0.00000 0.12352 49 1D-2 0.00000 0.00000 0.00000 0.15902 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87500 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 1PX 1.59870 52 1PY 0.00000 1.44903 53 1PZ 0.00000 0.00000 1.68968 54 19 O 1S 0.00000 0.00000 0.00000 1.88943 55 1PX 0.00000 0.00000 0.00000 0.00000 1.51467 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 1.55307 57 1PZ 0.00000 1.65360 Gross orbital populations: 1 1 1 C 1S 1.10375 2 1PX 1.13450 3 1PY 1.08362 4 1PZ 1.01789 5 2 C 1S 1.12764 6 1PX 0.80888 7 1PY 0.95529 8 1PZ 0.98544 9 3 C 1S 1.10025 10 1PX 0.97746 11 1PY 0.96962 12 1PZ 0.97455 13 4 C 1S 1.08381 14 1PX 0.94748 15 1PY 0.95043 16 1PZ 0.94873 17 5 C 1S 1.12057 18 1PX 1.08898 19 1PY 1.02302 20 1PZ 1.11326 21 6 C 1S 1.10803 22 1PX 0.94271 23 1PY 0.97488 24 1PZ 0.98005 25 7 H 1S 0.84340 26 8 H 1S 0.83328 27 9 H 1S 0.85684 28 10 C 1S 1.12366 29 1PX 1.02644 30 1PY 1.12473 31 1PZ 1.04503 32 11 C 1S 1.12164 33 1PX 1.09719 34 1PY 1.03472 35 1PZ 1.10448 36 12 H 1S 0.83225 37 13 H 1S 0.86340 38 14 H 1S 0.83898 39 15 H 1S 0.84105 40 16 H 1S 0.83887 41 17 S 1S 1.88224 42 1PX 0.81774 43 1PY 0.79133 44 1PZ 0.86878 45 1D 0 0.06628 46 1D+1 0.02980 47 1D-1 0.09134 48 1D+2 0.12352 49 1D-2 0.15902 50 18 O 1S 1.87500 51 1PX 1.59870 52 1PY 1.44903 53 1PZ 1.68968 54 19 O 1S 1.88943 55 1PX 1.51467 56 1PY 1.55307 57 1PZ 1.65360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.339760 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877237 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021882 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930445 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345825 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005669 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 0.843403 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833276 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856840 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319858 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.358024 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832245 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.863396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838984 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841048 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838872 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830051 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612400 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610785 Mulliken charges: 1 1 C -0.339760 2 C 0.122763 3 C -0.021882 4 C 0.069555 5 C -0.345825 6 C -0.005669 7 H 0.156597 8 H 0.166724 9 H 0.143160 10 C -0.319858 11 C -0.358024 12 H 0.167755 13 H 0.136604 14 H 0.161016 15 H 0.158952 16 H 0.161128 17 S 1.169949 18 O -0.612400 19 O -0.610785 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173036 2 C 0.265923 3 C -0.021882 4 C 0.069555 5 C -0.178070 6 C 0.130935 10 C -0.002133 11 C -0.038055 17 S 1.169949 18 O -0.612400 19 O -0.610785 APT charges: 1 1 C -0.749213 2 C 0.317557 3 C -0.021318 4 C 0.124554 5 C -0.604859 6 C 0.316030 7 H 0.211947 8 H 0.217138 9 H 0.142594 10 C -0.384192 11 C -0.441900 12 H 0.180102 13 H 0.156107 14 H 0.213618 15 H 0.158402 16 H 0.162700 17 S 1.197281 18 O -0.678082 19 O -0.518462 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.532075 2 C 0.460152 3 C -0.021318 4 C 0.124554 5 C -0.424757 6 C 0.472137 10 C -0.009545 11 C -0.069880 17 S 1.197281 18 O -0.678082 19 O -0.518462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6168 Y= -1.0773 Z= 1.4842 Tot= 1.9349 N-N= 3.495540644495D+02 E-N=-6.274418819835D+02 KE=-3.453926026644D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168408 -0.927388 2 O -1.107203 -1.027380 3 O -1.071309 -0.931044 4 O -1.014347 -1.021948 5 O -0.990062 -1.003307 6 O -0.899020 -0.909155 7 O -0.848099 -0.862474 8 O -0.772127 -0.773501 9 O -0.748559 -0.638204 10 O -0.716588 -0.719285 11 O -0.633578 -0.629355 12 O -0.607320 -0.580553 13 O -0.601209 -0.604237 14 O -0.586708 -0.497799 15 O -0.546551 -0.405682 16 O -0.539333 -0.464968 17 O -0.525059 -0.511743 18 O -0.518672 -0.434598 19 O -0.510347 -0.528878 20 O -0.490993 -0.485148 21 O -0.471890 -0.380342 22 O -0.454004 -0.435119 23 O -0.443495 -0.394770 24 O -0.433309 -0.382371 25 O -0.426190 -0.355229 26 O -0.402677 -0.386097 27 O -0.369115 -0.361204 28 O -0.350112 -0.281349 29 O -0.307677 -0.336502 30 V -0.030765 -0.281983 31 V -0.015056 -0.177752 32 V 0.022350 -0.140780 33 V 0.028387 -0.245069 34 V 0.044695 -0.247373 35 V 0.084175 -0.211984 36 V 0.101583 -0.068039 37 V 0.133931 -0.221184 38 V 0.138731 -0.224533 39 V 0.152073 -0.239691 40 V 0.166335 -0.180797 41 V 0.173049 -0.214224 42 V 0.188410 -0.249075 43 V 0.195933 -0.212903 44 V 0.208027 -0.210057 45 V 0.209865 -0.234025 46 V 0.211689 -0.217214 47 V 0.214685 -0.225408 48 V 0.219738 -0.241903 49 V 0.222776 -0.243490 50 V 0.227004 -0.244658 51 V 0.228414 -0.232253 52 V 0.238940 -0.253146 53 V 0.275034 -0.067952 54 V 0.285018 -0.126672 55 V 0.290417 -0.107172 56 V 0.297701 -0.108778 57 V 0.326580 -0.045361 Total kinetic energy from orbitals=-3.453926026644D+01 Exact polarizability: 93.855 11.221 130.085 19.070 6.218 92.215 Approx polarizability: 69.759 17.936 123.300 17.773 5.503 75.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -483.0280 -0.4398 -0.1469 -0.0215 0.7729 1.5958 Low frequencies --- 2.2805 53.4041 97.6196 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9077007 14.0247031 46.6129818 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -483.0280 53.4040 97.6196 Red. masses -- 9.3144 4.0847 6.4755 Frc consts -- 1.2804 0.0069 0.0364 IR Inten -- 36.8163 0.2383 1.9949 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 -0.24 -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 0.03 -0.01 -0.03 0.32 0.17 -0.25 0.04 0.07 0.01 8 1 -0.28 0.01 0.07 -0.07 0.01 0.10 -0.07 -0.07 -0.07 9 1 0.31 0.08 -0.14 -0.06 -0.03 0.08 0.03 0.03 -0.06 10 6 -0.02 -0.02 0.01 0.25 0.14 -0.19 0.07 0.05 0.02 11 6 -0.01 0.00 0.02 -0.15 -0.08 0.21 0.32 0.06 -0.14 12 1 0.11 -0.02 -0.13 0.08 0.02 -0.03 -0.04 -0.16 0.13 13 1 -0.22 0.06 0.16 0.07 0.02 0.01 -0.13 -0.16 0.03 14 1 0.01 0.01 0.00 -0.21 -0.12 0.28 0.38 0.05 -0.17 15 1 -0.05 -0.01 0.06 -0.21 -0.10 0.28 0.45 0.15 -0.24 16 1 -0.11 -0.06 0.09 0.35 0.19 -0.28 0.10 0.06 0.04 17 16 -0.07 -0.02 0.13 -0.02 -0.01 -0.04 -0.03 0.06 0.05 18 8 -0.04 -0.01 -0.01 -0.13 0.00 -0.14 -0.41 0.12 -0.07 19 8 -0.36 -0.13 0.14 0.00 -0.09 0.02 0.10 -0.09 0.08 4 5 6 A A A Frequencies -- 146.6748 181.2178 222.1891 Red. masses -- 6.8143 10.3050 5.5548 Frc consts -- 0.0864 0.1994 0.1616 IR Inten -- 5.2147 0.3184 14.9570 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 -0.05 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 -0.24 0.01 0.18 -0.18 0.00 0.12 0.17 0.02 -0.03 8 1 -0.10 0.04 -0.13 0.04 0.12 0.03 0.38 0.06 -0.21 9 1 0.12 0.16 -0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 10 6 -0.20 0.00 0.17 -0.11 0.03 0.06 0.06 0.00 0.04 11 6 -0.14 -0.02 0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 12 1 -0.07 -0.03 0.04 0.18 0.20 -0.24 -0.30 0.02 0.34 13 1 -0.18 -0.04 -0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 14 1 -0.21 -0.07 0.21 -0.11 0.05 0.02 -0.15 0.11 0.04 15 1 -0.16 -0.01 0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 16 1 -0.32 -0.06 0.32 -0.13 0.02 0.09 -0.07 -0.06 0.13 17 16 0.14 -0.01 0.08 0.14 -0.21 -0.03 -0.05 -0.10 -0.05 18 8 0.00 -0.03 -0.33 -0.39 -0.03 0.39 -0.05 -0.11 -0.04 19 8 0.25 -0.14 0.13 0.14 -0.14 -0.12 -0.04 -0.03 -0.16 7 8 9 A A A Frequencies -- 252.8111 296.5864 327.8634 Red. masses -- 4.6266 11.4225 3.0707 Frc consts -- 0.1742 0.5920 0.1945 IR Inten -- 13.9084 40.5490 16.2762 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 -0.02 -0.03 0.03 2 6 -0.13 0.00 0.03 -0.01 0.00 0.05 0.03 -0.03 -0.01 3 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 0.01 -0.05 0.02 4 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 0.02 -0.06 0.02 5 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 0.01 -0.03 0.04 6 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 -0.02 -0.04 0.03 7 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 -0.10 0.40 0.06 8 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 -0.06 -0.03 0.04 9 1 -0.21 0.01 0.05 0.11 0.00 0.01 0.04 -0.03 -0.02 10 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 0.04 0.19 0.12 11 6 0.00 0.04 -0.10 0.04 -0.03 0.06 -0.16 -0.06 -0.20 12 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 -0.03 0.04 13 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 -0.05 -0.05 0.04 14 1 0.07 0.11 -0.20 0.10 -0.06 0.04 -0.32 0.15 -0.26 15 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 -0.20 -0.27 -0.37 16 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 0.21 0.25 0.31 17 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 0.09 0.00 -0.06 18 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 -0.02 0.03 0.01 19 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 -0.08 0.03 0.07 10 11 12 A A A Frequencies -- 335.0115 401.4748 427.4654 Red. masses -- 7.2764 2.5836 3.0198 Frc consts -- 0.4812 0.2454 0.3251 IR Inten -- 72.0514 0.0326 2.6775 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 2 6 -0.01 -0.09 -0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 3 6 0.15 -0.04 -0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 4 6 0.16 0.00 -0.11 -0.06 -0.07 -0.11 -0.17 -0.04 0.16 5 6 0.15 0.03 -0.06 -0.04 0.03 -0.05 0.05 0.00 -0.10 6 6 -0.04 0.05 0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 7 1 -0.26 0.23 0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 8 1 0.00 0.02 0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 9 1 0.01 -0.11 0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 10 6 0.03 0.11 0.16 -0.06 0.13 -0.02 0.06 0.02 -0.01 11 6 -0.08 -0.08 -0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 12 1 0.15 0.05 -0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 13 1 -0.19 0.05 0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 14 1 -0.24 -0.02 -0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 15 1 -0.17 -0.21 -0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 16 1 0.21 0.19 0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 17 16 -0.21 -0.01 0.19 0.02 0.00 -0.02 0.00 0.01 0.00 18 8 0.01 -0.08 -0.07 0.00 0.01 0.01 0.02 0.01 0.00 19 8 0.16 0.08 -0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 13 14 15 A A A Frequencies -- 455.3272 490.9910 550.1062 Red. masses -- 2.7448 3.6150 3.3719 Frc consts -- 0.3353 0.5135 0.6012 IR Inten -- 7.1825 3.2516 3.2694 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 0.01 0.21 -0.20 0.06 -0.19 -0.08 -0.31 -0.09 0.21 8 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 -0.13 -0.07 9 1 0.16 -0.07 0.01 -0.09 0.14 0.03 0.10 0.10 0.16 10 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 -0.07 0.06 -0.04 11 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 -0.05 0.07 -0.02 12 1 -0.08 0.10 0.02 0.16 -0.03 0.06 -0.02 -0.13 -0.17 13 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 0.08 -0.03 0.13 14 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 -0.34 -0.04 0.24 15 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 0.23 0.20 -0.29 16 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 0.15 0.18 -0.31 17 16 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 18 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 19 8 0.02 0.01 -0.05 0.03 -0.03 0.01 0.06 -0.02 -0.08 16 17 18 A A A Frequencies -- 596.8167 603.7364 720.9572 Red. masses -- 1.1845 1.4057 3.5493 Frc consts -- 0.2486 0.3019 1.0869 IR Inten -- 5.4550 5.3295 5.5899 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 -0.24 -0.09 0.20 -0.37 -0.21 0.38 -0.30 -0.16 0.31 8 1 -0.13 -0.02 0.04 -0.03 0.05 0.02 0.10 0.05 -0.05 9 1 0.08 0.02 -0.01 0.13 0.04 -0.13 -0.32 -0.15 0.14 10 6 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.00 -0.03 0.03 11 6 -0.01 0.00 0.00 0.02 -0.02 0.00 0.01 0.03 -0.01 12 1 -0.15 -0.03 0.12 0.08 0.05 -0.02 0.27 0.03 -0.31 13 1 0.11 -0.02 -0.05 0.01 0.00 -0.07 -0.06 -0.02 0.09 14 1 0.39 0.18 -0.36 -0.12 -0.09 0.13 0.30 0.17 -0.30 15 1 -0.43 -0.19 0.42 0.21 0.07 -0.19 -0.03 0.02 0.03 16 1 0.20 0.12 -0.20 0.48 0.21 -0.43 0.06 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.02 0.03 19 20 21 A A A Frequencies -- 779.3076 823.6095 840.7509 Red. masses -- 1.4033 5.1088 2.8430 Frc consts -- 0.5021 2.0418 1.1840 IR Inten -- 112.2865 0.7741 1.6271 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 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 8 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 9 1 0.49 0.12 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 10 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 11 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 12 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 13 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 14 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 15 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 16 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 17 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 18 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 19 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 22 23 24 A A A Frequencies -- 856.0949 916.7956 947.1546 Red. masses -- 2.6354 1.4187 1.5577 Frc consts -- 1.1380 0.7025 0.8233 IR Inten -- 6.6281 2.7843 7.8997 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 -0.09 0.11 -0.08 0.09 -0.07 0.01 -0.35 0.39 -0.17 8 1 0.68 0.04 -0.28 -0.35 -0.05 0.21 -0.06 -0.01 -0.19 9 1 -0.06 -0.17 0.04 -0.26 -0.03 0.10 -0.29 0.09 0.18 10 6 -0.03 -0.01 -0.03 -0.01 0.03 0.01 0.01 -0.13 -0.06 11 6 0.00 0.05 0.03 0.01 -0.02 -0.01 -0.02 0.00 -0.03 12 1 0.03 -0.06 0.10 0.56 0.07 -0.47 0.18 -0.02 -0.04 13 1 0.38 -0.10 -0.27 0.28 0.01 -0.21 -0.06 -0.08 -0.06 14 1 -0.06 0.15 -0.02 0.01 -0.07 0.02 0.08 -0.14 0.03 15 1 -0.05 -0.04 -0.01 -0.05 -0.03 0.06 0.01 0.14 0.09 16 1 0.02 0.01 0.08 -0.09 0.00 -0.12 0.42 0.06 0.45 17 16 0.05 0.01 0.05 0.01 0.00 0.02 0.00 0.00 0.00 18 8 0.04 0.14 -0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 19 8 -0.10 -0.14 -0.13 -0.02 -0.03 -0.02 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 949.9020 980.5252 989.4014 Red. masses -- 1.5537 1.5750 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4816 2.6580 47.8744 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 0.10 -0.12 0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 8 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 9 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 0.63 0.27 -0.35 10 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 11 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 12 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 13 1 -0.23 -0.15 0.10 0.53 -0.09 -0.39 0.24 -0.01 -0.14 14 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 15 1 0.05 0.56 0.33 0.07 0.21 0.04 0.03 0.05 0.00 16 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 17 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 18 8 0.00 0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 19 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 28 29 30 A A A Frequencies -- 1028.5607 1039.6179 1138.6273 Red. masses -- 1.3860 1.3606 1.5367 Frc consts -- 0.8639 0.8664 1.1739 IR Inten -- 34.0603 102.8840 7.8772 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 0.14 0.08 -0.14 -0.44 -0.23 0.43 -0.02 0.03 -0.01 8 1 -0.02 0.00 0.01 0.01 0.00 0.01 -0.08 -0.12 -0.23 9 1 0.04 0.01 -0.02 -0.06 -0.01 0.02 -0.33 0.47 -0.25 10 6 -0.04 -0.02 0.04 0.11 0.06 -0.11 0.00 0.00 0.00 11 6 0.11 0.05 -0.11 0.04 0.02 -0.03 0.01 0.01 0.02 12 1 -0.06 -0.01 0.06 -0.03 -0.01 0.03 -0.27 0.59 -0.16 13 1 0.03 -0.01 -0.02 0.02 0.00 -0.01 0.11 0.05 0.10 14 1 -0.44 -0.22 0.43 -0.16 -0.07 0.15 -0.06 0.09 -0.01 15 1 -0.45 -0.20 0.43 -0.15 -0.07 0.15 0.00 -0.02 -0.02 16 1 0.16 0.08 -0.14 -0.45 -0.22 0.42 0.00 0.00 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1146.1802 1168.0476 1182.6645 Red. masses -- 1.4810 9.6107 1.0942 Frc consts -- 1.1464 7.7255 0.9017 IR Inten -- 32.0272 180.9416 7.8251 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 0.01 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 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 0.01 0.00 8 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 0.28 0.05 0.56 9 1 -0.20 0.35 -0.24 0.24 -0.10 -0.03 -0.07 0.20 -0.07 10 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 -0.01 0.00 11 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 0.01 0.00 0.01 12 1 0.07 -0.23 0.05 0.02 0.24 -0.15 -0.09 0.17 -0.09 13 1 0.14 0.44 0.20 0.02 -0.03 0.00 -0.21 -0.62 -0.26 14 1 0.11 -0.18 0.02 0.00 0.10 -0.06 -0.03 0.05 -0.01 15 1 0.01 0.08 0.05 0.03 0.00 -0.03 -0.01 -0.04 -0.03 16 1 0.07 0.02 0.07 -0.01 -0.01 0.00 0.03 0.00 0.03 17 16 0.01 0.03 0.00 0.12 0.32 0.03 0.01 0.01 0.00 18 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 -0.02 0.00 19 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 -0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 1243.9667 1305.8618 1328.8565 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6737 15.7744 19.1425 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 -0.04 -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 -0.11 0.11 -0.05 0.24 -0.30 0.09 -0.25 0.34 -0.09 8 1 0.02 -0.02 0.02 0.19 0.01 0.40 -0.02 0.03 -0.02 9 1 0.25 -0.55 0.21 0.07 -0.14 0.10 -0.06 0.16 -0.04 10 6 -0.01 -0.03 -0.03 0.00 0.01 0.00 0.02 0.00 0.02 11 6 -0.02 -0.02 -0.03 0.01 0.00 0.01 0.00 -0.03 -0.02 12 1 -0.30 0.56 -0.27 -0.05 0.17 -0.06 -0.09 0.11 -0.08 13 1 -0.02 -0.04 -0.02 0.13 0.39 0.15 -0.02 0.01 -0.03 14 1 0.08 -0.13 0.02 -0.24 0.31 -0.09 -0.25 0.32 -0.11 15 1 0.01 0.08 0.06 0.06 0.26 0.19 0.10 0.41 0.31 16 1 0.07 0.02 0.08 0.19 0.07 0.23 -0.32 -0.12 -0.40 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5171 1371.1434 1433.9502 Red. masses -- 1.3758 2.4256 4.2653 Frc consts -- 1.4653 2.6868 5.1674 IR Inten -- 4.7686 26.3505 10.2259 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 -0.23 0.33 -0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 8 1 0.13 0.02 0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 9 1 0.08 -0.13 0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 10 6 0.04 -0.01 0.04 0.05 -0.06 0.02 0.02 0.00 0.02 11 6 -0.01 0.05 0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 12 1 -0.05 0.13 -0.03 0.22 -0.33 0.18 0.17 -0.31 0.20 13 1 0.09 0.26 0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 14 1 0.23 -0.27 0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 15 1 -0.10 -0.34 -0.27 0.07 0.15 0.14 0.04 0.07 0.08 16 1 -0.29 -0.12 -0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 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 0.01 0.01 0.00 40 41 42 A A A Frequencies -- 1491.1624 1600.2842 1761.1571 Red. masses -- 9.7009 8.6305 9.9169 Frc consts -- 12.7090 13.0221 18.1227 IR Inten -- 233.2489 50.8430 3.2679 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 -0.01 -0.01 -0.01 3 6 0.03 -0.01 0.01 0.01 0.03 0.02 -0.17 0.01 -0.17 4 6 -0.02 -0.02 -0.07 0.02 0.01 0.03 -0.15 0.63 0.15 5 6 0.00 0.22 0.10 -0.05 0.43 -0.05 0.04 -0.05 0.03 6 6 -0.18 -0.41 -0.25 -0.02 -0.46 0.01 0.00 -0.02 -0.01 7 1 0.00 0.02 -0.01 0.00 -0.02 -0.02 0.06 0.02 0.07 8 1 0.07 0.00 -0.07 0.13 0.15 0.28 -0.01 -0.01 0.00 9 1 -0.09 0.15 -0.24 -0.01 0.16 0.07 -0.04 0.02 -0.04 10 6 0.02 -0.02 0.02 -0.04 0.02 -0.03 0.12 -0.05 0.10 11 6 0.01 0.01 0.02 0.02 -0.06 -0.01 0.13 -0.49 -0.11 12 1 0.07 0.28 -0.12 0.13 0.02 0.12 -0.06 0.12 -0.03 13 1 0.06 -0.01 -0.09 0.18 0.20 0.21 0.00 0.00 0.03 14 1 -0.01 0.05 -0.01 -0.03 0.00 -0.03 -0.11 -0.15 -0.19 15 1 -0.01 -0.07 -0.01 0.05 0.00 0.04 0.19 -0.14 0.14 16 1 -0.02 -0.03 -0.03 -0.01 0.04 0.03 0.03 -0.08 -0.01 17 16 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.09 0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6397 2723.0394 2728.1394 Red. masses -- 9.8021 1.0945 1.0950 Frc consts -- 18.0449 4.7818 4.8015 IR Inten -- 3.6665 37.0280 40.8795 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 -0.11 -0.17 -0.20 0.30 0.32 0.48 -0.03 -0.04 -0.05 8 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 9 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 10 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 0.01 0.00 11 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 -0.06 0.00 -0.06 12 1 -0.03 0.01 -0.03 -0.01 -0.01 -0.01 -0.06 -0.07 -0.08 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.03 14 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 0.26 0.40 0.47 15 1 0.07 -0.05 0.05 0.05 -0.04 0.04 0.50 -0.40 0.33 16 1 -0.09 0.27 0.03 -0.31 0.65 0.02 0.03 -0.07 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1155 2743.3523 2753.0379 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1543 23.7548 127.2377 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 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 9 1 0.26 0.48 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 12 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 13 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 14 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 15 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.06 0.05 16 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 -- 2771.0421 2779.5102 2788.2642 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3694 220.5412 122.7458 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 -0.07 -0.09 0.28 0.35 0.47 -0.14 -0.18 -0.24 8 1 -0.05 0.94 -0.03 -0.01 0.13 0.00 0.00 -0.08 0.00 9 1 0.04 0.07 0.11 0.01 0.02 0.04 -0.01 -0.02 -0.03 10 6 0.01 0.00 0.01 -0.04 0.02 -0.04 0.02 -0.01 0.02 11 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.05 -0.01 12 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 0.03 0.04 0.05 13 1 -0.10 0.10 -0.16 -0.01 0.01 -0.01 0.02 -0.02 0.04 14 1 0.01 0.01 0.01 0.15 0.18 0.24 0.28 0.35 0.47 15 1 -0.02 0.02 -0.01 -0.22 0.16 -0.16 -0.42 0.30 -0.30 16 1 -0.04 0.11 0.01 0.23 -0.54 -0.04 -0.12 0.28 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 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 -- 1393.162381638.164921927.22198 X 0.99026 -0.11585 0.07725 Y 0.11433 0.99316 0.02376 Z -0.07947 -0.01470 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): 1.29543 1.10168 0.93645 1 imaginary frequencies ignored. Zero-point vibrational energy 344635.4 (Joules/Mol) 82.36983 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.84 140.45 211.03 260.73 319.68 (Kelvin) 363.74 426.72 471.72 482.01 577.63 615.03 655.11 706.43 791.48 858.69 868.64 1037.30 1121.25 1184.99 1209.65 1231.73 1319.06 1362.74 1366.70 1410.76 1423.53 1479.87 1495.78 1638.23 1649.10 1680.56 1701.59 1789.79 1878.84 1911.93 1934.46 1972.77 2063.13 2145.45 2302.45 2533.91 2543.24 3917.84 3925.18 3936.66 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= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 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 98.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.687 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115962D-43 -43.935682 -101.165647 Total V=0 0.276534D+17 16.441748 37.858524 Vib (Bot) 0.180431D-57 -57.743689 -132.959756 Vib (Bot) 1 0.386961D+01 0.587667 1.353153 Vib (Bot) 2 0.210328D+01 0.322897 0.743497 Vib (Bot) 3 0.138375D+01 0.141058 0.324799 Vib (Bot) 4 0.110787D+01 0.044489 0.102441 Vib (Bot) 5 0.889429D+00 -0.050889 -0.117175 Vib (Bot) 6 0.770973D+00 -0.112961 -0.260102 Vib (Bot) 7 0.642445D+00 -0.192164 -0.442474 Vib (Bot) 8 0.570638D+00 -0.243640 -0.561001 Vib (Bot) 9 0.556003D+00 -0.254923 -0.586981 Vib (Bot) 10 0.443474D+00 -0.353131 -0.813115 Vib (Bot) 11 0.408414D+00 -0.388900 -0.895475 Vib (Bot) 12 0.374991D+00 -0.425979 -0.980852 Vib (Bot) 13 0.337404D+00 -0.471849 -1.086473 Vib (Bot) 14 0.285248D+00 -0.544778 -1.254397 Vib (Bot) 15 0.251012D+00 -0.600305 -1.382253 Vib (Bot) 16 0.246375D+00 -0.608403 -1.400900 Vib (V=0) 0.430271D+03 2.633742 6.064415 Vib (V=0) 1 0.440177D+01 0.643628 1.482008 Vib (V=0) 2 0.266189D+01 0.425190 0.979037 Vib (V=0) 3 0.197132D+01 0.294756 0.678701 Vib (V=0) 4 0.171548D+01 0.234384 0.539690 Vib (V=0) 5 0.152034D+01 0.181939 0.418931 Vib (V=0) 6 0.141891D+01 0.151956 0.349891 Vib (V=0) 7 0.131409D+01 0.118624 0.273141 Vib (V=0) 8 0.125870D+01 0.099923 0.230080 Vib (V=0) 9 0.124776D+01 0.096130 0.221347 Vib (V=0) 10 0.116833D+01 0.067567 0.155578 Vib (V=0) 11 0.114560D+01 0.059034 0.135930 Vib (V=0) 12 0.112499D+01 0.051151 0.117778 Vib (V=0) 13 0.110319D+01 0.042651 0.098209 Vib (V=0) 14 0.107564D+01 0.031669 0.072920 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024242 0.055818 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750744D+06 5.875492 13.528820 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035560 0.000018794 0.000012127 2 6 -0.000026817 -0.000015543 -0.000003738 3 6 0.000008727 0.000004494 -0.000006161 4 6 0.000005714 0.000005634 0.000002538 5 6 0.000001726 -0.000014490 -0.000011293 6 6 -0.000010411 0.000015631 -0.000005920 7 1 -0.000000324 -0.000000168 -0.000000111 8 1 -0.000005699 -0.000000884 0.000000744 9 1 0.000017042 0.000004299 -0.000007687 10 6 -0.000000998 0.000001616 0.000001701 11 6 -0.000004024 -0.000003570 -0.000001125 12 1 0.000003728 -0.000001887 -0.000000470 13 1 -0.000000286 -0.000000443 -0.000001776 14 1 -0.000000440 -0.000000436 -0.000000423 15 1 0.000000784 -0.000000256 0.000000576 16 1 0.000000990 0.000000414 -0.000000132 17 16 0.000018843 -0.000003909 0.000010724 18 8 -0.000010196 -0.000003916 0.000010672 19 8 -0.000033919 -0.000005379 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035560 RMS 0.000010288 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049323 RMS 0.000010162 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 --- -0.07504 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02070 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05443 0.07219 0.07902 0.08496 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10662 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18493 0.22365 0.25906 0.26452 0.26828 Eigenvalues --- 0.26897 0.27044 0.27598 0.27924 0.28068 Eigenvalues --- 0.28530 0.36632 0.37090 0.39170 0.44801 Eigenvalues --- 0.50192 0.53854 0.62490 0.75609 0.76643 Eigenvalues --- 0.81639 Eigenvectors required to have negative eigenvalues: R6 R19 D28 D36 R2 1 0.76460 -0.23260 0.18912 -0.18344 0.16941 D37 R1 R11 D1 D30 1 -0.16458 -0.16230 -0.15567 0.15013 0.14110 Angle between quadratic step and forces= 70.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020562 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63216 0.00001 0.00000 -0.00002 -0.00002 2.63214 R2 2.66453 -0.00001 0.00000 0.00000 0.00000 2.66454 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81134 0.00000 0.00000 -0.00001 -0.00001 2.81132 R5 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R6 3.62397 -0.00003 0.00000 0.00027 0.00027 3.62425 R7 2.80996 -0.00001 0.00000 0.00002 0.00002 2.80997 R8 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79569 -0.00001 0.00000 -0.00001 -0.00001 2.79568 R10 2.53484 0.00000 0.00000 -0.00001 -0.00001 2.53484 R11 2.62159 -0.00002 0.00000 -0.00006 -0.00006 2.62153 R12 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.69534 -0.00001 0.00000 0.00000 0.00000 2.69534 R19 2.78080 0.00001 0.00000 -0.00001 -0.00001 2.78079 A1 2.05866 -0.00001 0.00000 0.00006 0.00006 2.05872 A2 2.11120 0.00000 0.00000 -0.00003 -0.00003 2.11117 A3 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A4 2.08642 0.00000 0.00000 0.00005 0.00005 2.08647 A5 2.11130 0.00001 0.00000 0.00005 0.00005 2.11134 A6 1.67341 -0.00002 0.00000 -0.00002 -0.00002 1.67339 A7 2.04572 0.00000 0.00000 0.00008 0.00008 2.04579 A8 1.63261 0.00000 0.00000 -0.00026 -0.00026 1.63235 A9 1.66870 0.00001 0.00000 -0.00029 -0.00029 1.66841 A10 2.01006 0.00000 0.00000 0.00002 0.00002 2.01007 A11 2.10673 0.00000 0.00000 0.00001 0.00001 2.10675 A12 2.16633 0.00000 0.00000 -0.00003 -0.00003 2.16630 A13 2.01142 0.00000 0.00000 0.00002 0.00002 2.01144 A14 2.15280 0.00000 0.00000 -0.00003 -0.00003 2.15277 A15 2.11886 0.00001 0.00000 0.00001 0.00001 2.11887 A16 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A17 2.02897 0.00000 0.00000 0.00002 0.00002 2.02899 A18 2.10212 -0.00001 0.00000 0.00001 0.00001 2.10212 A19 2.08931 0.00001 0.00000 -0.00001 -0.00001 2.08930 A20 2.08359 0.00000 0.00000 -0.00003 -0.00003 2.08356 A21 2.10310 0.00000 0.00000 0.00003 0.00003 2.10313 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97356 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28108 0.00001 0.00000 0.00001 0.00001 2.28108 A29 2.09579 -0.00005 0.00000 0.00004 0.00004 2.09583 D1 -0.53215 0.00001 0.00000 0.00033 0.00033 -0.53181 D2 2.91688 -0.00001 0.00000 -0.00031 -0.00031 2.91657 D3 1.16876 -0.00001 0.00000 0.00003 0.00003 1.16880 D4 2.77167 0.00001 0.00000 0.00011 0.00011 2.77177 D5 -0.06249 -0.00001 0.00000 -0.00054 -0.00054 -0.06303 D6 -1.81061 -0.00001 0.00000 -0.00019 -0.00019 -1.81080 D7 0.02253 0.00000 0.00000 -0.00020 -0.00020 0.02233 D8 -2.99120 0.00000 0.00000 -0.00011 -0.00011 -2.99131 D9 3.00281 0.00000 0.00000 0.00003 0.00003 3.00284 D10 -0.01092 0.00000 0.00000 0.00012 0.00012 -0.01080 D11 0.51228 -0.00001 0.00000 -0.00033 -0.00033 0.51195 D12 -2.61714 -0.00001 0.00000 -0.00034 -0.00034 -2.61748 D13 -2.92539 0.00001 0.00000 0.00029 0.00029 -2.92510 D14 0.22837 0.00001 0.00000 0.00028 0.00028 0.22865 D15 -1.21217 0.00002 0.00000 -0.00017 -0.00017 -1.21234 D16 1.94160 0.00002 0.00000 -0.00018 -0.00018 1.94142 D17 -1.12098 0.00003 0.00000 0.00061 0.00061 -1.12037 D18 0.97689 0.00002 0.00000 0.00061 0.00061 0.97750 D19 3.03293 0.00002 0.00000 0.00062 0.00062 3.03355 D20 -0.01311 0.00000 0.00000 0.00017 0.00017 -0.01294 D21 -3.13876 0.00000 0.00000 0.00028 0.00028 -3.13848 D22 3.11584 0.00001 0.00000 0.00018 0.00018 3.11602 D23 -0.00981 0.00000 0.00000 0.00029 0.00029 -0.00952 D24 -0.02158 0.00000 0.00000 0.00005 0.00005 -0.02153 D25 3.12209 0.00000 0.00000 0.00008 0.00008 3.12218 D26 3.13332 0.00000 0.00000 0.00004 0.00004 3.13336 D27 -0.00619 0.00000 0.00000 0.00007 0.00007 -0.00612 D28 -0.47620 0.00000 0.00000 -0.00005 -0.00005 -0.47625 D29 3.04047 0.00000 0.00000 -0.00012 -0.00012 3.04035 D30 2.64978 0.00000 0.00000 -0.00015 -0.00015 2.64963 D31 -0.11673 0.00000 0.00000 -0.00023 -0.00023 -0.11695 D32 -3.13871 0.00000 0.00000 -0.00004 -0.00004 -3.13875 D33 -0.00745 0.00000 0.00000 -0.00005 -0.00005 -0.00750 D34 0.01978 0.00000 0.00000 0.00008 0.00008 0.01985 D35 -3.13214 0.00000 0.00000 0.00006 0.00006 -3.13208 D36 0.49151 0.00000 0.00000 0.00005 0.00005 0.49156 D37 -2.77940 0.00000 0.00000 -0.00004 -0.00004 -2.77944 D38 -3.04108 0.00000 0.00000 0.00013 0.00013 -3.04095 D39 -0.02880 0.00000 0.00000 0.00003 0.00003 -0.02877 D40 -1.84494 0.00003 0.00000 -0.00001 -0.00001 -1.84495 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001071 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-2.706866D-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(1,8) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,19) 1.9177 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 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(5,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0806 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0816 -DE/DX = 0.0 ! ! R16 R(11,14) 1.08 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0796 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9525 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.963 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4215 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5432 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.9686 -DE/DX = 0.0 ! ! A6 A(1,2,19) 95.8794 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.211 -DE/DX = 0.0 ! ! A8 A(3,2,19) 93.5418 -DE/DX = 0.0 ! ! A9 A(9,2,19) 95.6093 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1678 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.7069 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.1214 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2458 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3462 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4015 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6323 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.2517 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.4425 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7084 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3809 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.499 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.5075 -DE/DX = 0.0 ! ! A23 A(3,10,16) 123.4155 -DE/DX = 0.0 ! ! A24 A(7,10,16) 113.0769 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.2969 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.6916 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.0092 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6961 -DE/DX = 0.0 ! ! A29 A(2,19,17) 120.0799 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 167.1251 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) 66.9652 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 158.8048 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -3.5803 -DE/DX = 0.0 ! ! D6 D(8,1,2,19) -103.7402 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.2907 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -171.3834 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 172.0486 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.6255 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 29.3515 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -149.9511 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -167.6125 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 13.0849 -DE/DX = 0.0 ! ! D15 D(19,2,3,4) -69.4522 -DE/DX = 0.0 ! ! D16 D(19,2,3,10) 111.2452 -DE/DX = 0.0 ! ! D17 D(1,2,19,17) -64.2275 -DE/DX = 0.0 ! ! D18 D(3,2,19,17) 55.9717 -DE/DX = 0.0 ! ! D19 D(9,2,19,17) 173.7743 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.751 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -179.8375 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 178.5246 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -0.5618 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -1.2365 -DE/DX = 0.0 ! ! D25 D(2,3,10,16) 178.8829 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 179.526 -DE/DX = 0.0 ! ! D27 D(4,3,10,16) -0.3547 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -27.2845 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 174.2062 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 151.8214 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) -6.6879 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) -179.835 -DE/DX = 0.0 ! ! D33 D(3,4,11,15) -0.4267 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) 1.133 -DE/DX = 0.0 ! ! D35 D(5,4,11,15) -179.4586 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 28.1612 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -159.2479 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -174.2409 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) -1.65 -DE/DX = 0.0 ! ! 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0000563,-0.00000254,-0.00000173,0.00001449,0.00001129,0.00001041,-0.00 001563,0.00000592,0.00000032,0.00000017,0.00000011,0.00000570,0.000000 88,-0.00000074,-0.00001704,-0.00000430,0.00000769,0.00000100,-0.000001 62,-0.00000170,0.00000402,0.00000357,0.00000113,-0.00000373,0.00000189 ,0.00000047,0.00000029,0.00000044,0.00000178,0.00000044,0.00000044,0.0 0000042,-0.00000078,0.00000026,-0.00000058,-0.00000099,-0.00000041,0.0 0000013,-0.00001884,0.00000391,-0.00001072,0.00001020,0.00000392,-0.00 001067,0.00003392,0.00000538,0.00000025|||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 07 19:42:10 2017.