Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5260. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\cheletrophic reaction ts opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- cheletrophic ts opt ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.82499 -0.70789 -0.00017 C 0.8254 0.7089 -0.00013 C 2.06573 1.38597 -0.00022 C 3.27557 0.69879 -0.00036 C 3.27492 -0.70033 -0.00041 C 2.06439 -1.38633 -0.00031 C -0.35634 -1.56269 -0.00008 C -0.35495 1.56433 0. H 2.06958 2.47639 -0.00019 H 4.21644 1.2461 -0.00044 H 4.21524 -1.2485 -0.00052 H 2.06726 -2.47672 -0.00034 H -0.59205 -2.09142 -0.91054 H -0.59223 2.09246 -0.91041 S -2.17502 -0.00006 0.00031 O -2.81966 -0.00021 1.26754 O -2.82013 -0.00014 -1.26669 H -0.59196 2.09254 0.91044 H -0.59178 -2.09157 0.91037 Add virtual bond connecting atoms S15 and C7 Dist= 4.53D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.54D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4168 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4129 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4582 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4131 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4577 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3914 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3991 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3914 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0789 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3978 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0789 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0789 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0789 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4218 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4218 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.68 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.9054 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.4145 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6458 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.9157 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.4385 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.7742 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.8322 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.3936 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5697 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.2173 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.213 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5666 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.2138 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.2195 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.7636 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.8473 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.3891 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 117.6598 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 103.4415 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 117.6594 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 98.847 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 115.0998 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 98.8474 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 117.7263 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 103.3884 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 117.7261 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 98.7659 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 115.0928 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 98.7667 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 81.349 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 110.1191 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 110.1189 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 110.1224 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 110.1219 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 126.0544 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0003 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9998 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9993 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0006 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9997 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0005 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 107.6819 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0037 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -107.6896 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -72.3185 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9959 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 72.31 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0005 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9999 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9996 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -107.5779 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0045 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 107.5878 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 72.4222 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9954 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -72.4121 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0003 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9997 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.9999 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0001 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.9999 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0003 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9997 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0001 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0043 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -108.3484 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 108.3564 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.3443 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 130.3031 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -12.9921 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 121.3524 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) 12.9998 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) -130.2954 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0045 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 108.3445 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -108.3533 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.368 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -130.283 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 13.0192 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -121.3771 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) -13.0282 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) 130.2741 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 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 0.824994 -0.707889 -0.000172 2 6 0 0.825397 0.708897 -0.000131 3 6 0 2.065725 1.385974 -0.000223 4 6 0 3.275565 0.698793 -0.000362 5 6 0 3.274916 -0.700330 -0.000406 6 6 0 2.064385 -1.386333 -0.000309 7 6 0 -0.356336 -1.562688 -0.000076 8 6 0 -0.354946 1.564328 0.000002 9 1 0 2.069583 2.476393 -0.000190 10 1 0 4.216438 1.246095 -0.000436 11 1 0 4.215242 -1.248501 -0.000516 12 1 0 2.067257 -2.476719 -0.000342 13 1 0 -0.592048 -2.091421 -0.910538 14 1 0 -0.592225 2.092463 -0.910410 15 16 0 -2.175024 -0.000061 0.000306 16 8 0 -2.819661 -0.000210 1.267541 17 8 0 -2.820128 -0.000141 -1.266691 18 1 0 -0.591963 2.092537 0.910439 19 1 0 -0.591784 -2.091570 0.910369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416786 0.000000 3 C 2.433860 1.413098 0.000000 4 C 2.825607 2.450189 1.391377 0.000000 5 C 2.449934 2.825963 2.411391 1.399123 0.000000 6 C 1.412932 2.434149 2.772307 2.411370 1.391397 7 C 1.458157 2.560584 3.815886 4.278434 3.732245 8 C 2.560318 1.457728 2.427233 3.732260 4.278385 9 H 3.418867 2.161490 1.090426 2.148082 3.397705 10 H 3.914070 3.433328 2.155257 1.088477 2.162183 11 H 3.433081 3.914391 3.400130 2.162163 1.088441 12 H 2.161476 3.419118 3.862693 3.397629 2.148022 13 H 2.179664 3.267992 4.470426 4.855115 4.209143 14 H 3.267876 2.180026 2.896941 4.210737 4.856190 15 S 3.082390 3.083042 4.461507 5.495209 5.494745 16 O 3.923190 3.923808 5.234093 6.264819 6.264322 17 O 3.923250 3.923871 5.234197 6.264948 6.264448 18 H 3.267930 2.180024 2.896868 4.210683 4.856181 19 H 2.179660 3.268031 4.470441 4.855095 4.209089 6 7 8 9 10 6 C 0.000000 7 C 2.427136 0.000000 8 C 3.815700 3.127016 0.000000 9 H 3.862729 4.711609 2.590406 0.000000 10 H 3.400148 5.366519 4.582447 2.474393 0.000000 11 H 2.155269 4.582362 5.366435 4.298684 2.494596 12 H 1.090390 2.590223 4.711383 4.953113 4.298642 13 H 2.895221 1.078916 3.774891 5.364507 5.923583 14 H 4.470781 3.774186 1.078924 2.839212 4.966652 15 S 4.460307 2.397797 2.399999 4.914215 6.511812 16 O 5.232847 3.180591 3.182649 5.625425 7.257254 17 O 5.232946 3.180588 3.182640 5.625524 7.257394 18 H 4.470815 3.774285 1.078924 2.839087 4.966576 19 H 2.895156 1.078917 3.774977 5.364539 5.923561 11 12 13 14 15 11 H 0.000000 12 H 2.474340 0.000000 13 H 4.964745 2.837043 0.000000 14 H 5.924668 5.364559 4.183884 0.000000 15 S 6.511075 4.912309 2.776551 2.777285 0.000000 16 O 7.256449 5.623397 3.752259 3.752895 1.421774 17 O 7.256585 5.623487 3.076465 3.077252 1.421774 18 H 5.924660 5.364613 4.563054 1.820849 2.777299 19 H 4.964673 2.836941 1.820907 4.563044 2.776558 16 17 18 19 16 O 0.000000 17 O 2.534232 0.000000 18 H 3.077296 3.752854 0.000000 19 H 3.076491 3.752224 4.184107 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 0.824994 -0.707889 -0.000172 2 6 0 0.825397 0.708897 -0.000131 3 6 0 2.065725 1.385974 -0.000223 4 6 0 3.275565 0.698793 -0.000362 5 6 0 3.274916 -0.700330 -0.000406 6 6 0 2.064385 -1.386333 -0.000309 7 6 0 -0.356336 -1.562688 -0.000076 8 6 0 -0.354946 1.564328 0.000002 9 1 0 2.069583 2.476393 -0.000190 10 1 0 4.216438 1.246095 -0.000436 11 1 0 4.215242 -1.248501 -0.000516 12 1 0 2.067257 -2.476719 -0.000342 13 1 0 -0.592048 -2.091421 -0.910538 14 1 0 -0.592225 2.092463 -0.910410 15 16 0 -2.175024 -0.000061 0.000306 16 8 0 -2.819661 -0.000210 1.267541 17 8 0 -2.820128 -0.000141 -1.266691 18 1 0 -0.591963 2.092537 0.910439 19 1 0 -0.591784 -2.091570 0.910369 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3352022 0.5711966 0.5095665 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.559012634652 -1.337716450699 -0.000325247636 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 1.559774195735 1.339621078207 -0.000247768865 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.903654431379 2.619111177812 -0.000421623669 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 6.189920695285 1.320527282849 -0.000684295602 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 6.188694261591 -1.323432013372 -0.000767443552 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.901122195519 -2.619789808469 -0.000584140117 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.673377538786 -2.953052458152 -0.000143833928 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.670750816256 2.956151394998 0.000003564711 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.910944995918 4.679704457903 -0.000359262707 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.967912991673 2.354778173865 -0.000824135336 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.965652876661 -2.359325078326 -0.000975313426 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.906549487855 -4.680320727604 -0.000646501079 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 -1.118808665563 -3.952213025330 -1.720667668327 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 -1.119143142800 3.954181906433 -1.720425783382 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -4.110199778350 -0.000115378435 0.000578041455 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -5.328387163475 -0.000396946968 2.395305137462 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.329269665579 -0.000266555865 -2.393699299733 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.118648034553 3.954321746166 1.720480155957 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.118309777864 -3.952494594524 1.720347875127 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.4261555145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.431087092243E-01 A.U. after 22 cycles NFock= 21 Conv=0.73D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.65D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=2.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=1.07D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.26D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=9.27D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=2.45D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=6.54D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.37D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.16D-09 Max=3.13D-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 -- -1.19603 -1.10817 -1.10329 -0.99730 -0.98877 Alpha occ. eigenvalues -- -0.88764 -0.85246 -0.77995 -0.74358 -0.73121 Alpha occ. eigenvalues -- -0.63010 -0.58326 -0.58208 -0.57840 -0.55801 Alpha occ. eigenvalues -- -0.55402 -0.54562 -0.54023 -0.52435 -0.52269 Alpha occ. eigenvalues -- -0.46978 -0.45971 -0.45842 -0.45340 -0.45028 Alpha occ. eigenvalues -- -0.39044 -0.35842 -0.34790 -0.31831 Alpha virt. eigenvalues -- -0.07716 0.00481 0.00514 0.00584 0.05352 Alpha virt. eigenvalues -- 0.08912 0.09646 0.13629 0.15035 0.16264 Alpha virt. eigenvalues -- 0.17580 0.17776 0.17817 0.18441 0.20218 Alpha virt. eigenvalues -- 0.20478 0.20632 0.21087 0.21818 0.21909 Alpha virt. eigenvalues -- 0.22106 0.22261 0.22827 0.26175 0.26579 Alpha virt. eigenvalues -- 0.26811 0.28466 0.30968 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19603 -1.10817 -1.10329 -0.99730 -0.98877 1 1 C 1S 0.01584 0.00001 0.39002 -0.33382 -0.29473 2 1PX -0.01200 0.00000 0.09691 0.13856 -0.02920 3 1PY 0.00212 0.00000 0.06128 -0.03364 0.21491 4 1PZ 0.00000 0.00357 -0.00001 -0.00001 0.00001 5 2 C 1S 0.01582 0.00001 0.38991 -0.33434 0.29450 6 1PX -0.01198 0.00000 0.09682 0.13857 0.02952 7 1PY -0.00213 0.00000 -0.06144 0.03318 0.21473 8 1PZ 0.00000 0.00357 -0.00001 -0.00001 0.00000 9 3 C 1S 0.00126 0.00001 0.36049 0.07219 0.38703 10 1PX -0.00303 0.00000 -0.01318 0.20008 -0.05900 11 1PY -0.00060 0.00000 -0.13168 -0.03797 0.00161 12 1PZ 0.00000 0.00069 0.00000 -0.00002 0.00001 13 4 C 1S -0.00101 0.00001 0.34291 0.38401 0.15598 14 1PX -0.00024 0.00000 -0.11817 0.00029 -0.07910 15 1PY 0.00000 0.00000 -0.06464 -0.08735 0.11340 16 1PZ 0.00000 0.00013 0.00001 0.00000 0.00001 17 5 C 1S -0.00101 0.00001 0.34296 0.38422 -0.15527 18 1PX -0.00024 0.00000 -0.11814 0.00027 0.07921 19 1PY 0.00000 0.00000 0.06472 0.08720 0.11350 20 1PZ 0.00000 0.00013 0.00001 0.00000 0.00000 21 6 C 1S 0.00126 0.00001 0.36063 0.07271 -0.38692 22 1PX -0.00304 0.00000 -0.01308 0.20003 0.05934 23 1PY 0.00060 0.00000 0.13171 0.03778 0.00168 24 1PZ 0.00000 0.00069 0.00000 -0.00002 -0.00001 25 7 C 1S 0.03800 0.00000 0.13228 -0.30734 -0.29963 26 1PX -0.02261 0.00000 0.07353 -0.07202 -0.09628 27 1PY 0.01784 0.00000 0.04632 -0.06603 -0.00705 28 1PZ 0.00000 0.01300 -0.00001 0.00001 0.00001 29 8 C 1S 0.03785 0.00000 0.13223 -0.30785 0.29918 30 1PX -0.02252 0.00001 0.07348 -0.07210 0.09617 31 1PY -0.01779 0.00000 -0.04643 0.06619 -0.00718 32 1PZ 0.00000 0.01295 -0.00001 0.00001 -0.00001 33 9 H 1S 0.00069 0.00000 0.10734 0.01235 0.17879 34 10 H 1S -0.00044 0.00000 0.09780 0.15351 0.06617 35 11 H 1S -0.00044 0.00000 0.09783 0.15361 -0.06589 36 12 H 1S 0.00070 0.00000 0.10741 0.01258 -0.17882 37 13 H 1S 0.01830 -0.00748 0.04722 -0.12146 -0.12920 38 14 H 1S 0.01825 -0.00746 0.04714 -0.12163 0.12891 39 15 S 1S 0.62462 0.00000 0.00548 -0.04354 -0.00008 40 1PX -0.21667 0.00009 0.03286 -0.09257 -0.00017 41 1PY -0.00010 -0.00001 -0.00002 0.00002 0.04177 42 1PZ 0.00004 0.47154 -0.00002 0.00002 0.00000 43 1D 0 0.09067 0.00003 -0.00410 0.01241 0.00002 44 1D+1 0.00003 -0.09783 0.00000 0.00000 0.00000 45 1D-1 0.00000 -0.00002 0.00000 0.00000 0.00000 46 1D+2 0.02114 -0.00002 0.00011 0.00080 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00001 0.00448 48 16 O 1S 0.44751 0.58783 -0.01748 0.05531 0.00011 49 1PX 0.09820 0.11286 0.00271 -0.01441 -0.00003 50 1PY 0.00001 0.00002 0.00000 0.00001 0.01035 51 1PZ -0.25272 -0.15959 0.00696 -0.01299 -0.00002 52 17 O 1S 0.44751 -0.58783 -0.01744 0.05530 0.00011 53 1PX 0.09829 -0.11292 0.00271 -0.01441 -0.00003 54 1PY 0.00000 -0.00001 0.00000 0.00001 0.01035 55 1PZ 0.25268 -0.15955 -0.00695 0.01300 0.00002 56 18 H 1S 0.01825 0.00746 0.04714 -0.12163 0.12891 57 19 H 1S 0.01830 0.00748 0.04722 -0.12146 -0.12921 6 7 8 9 10 O O O O O Eigenvalues -- -0.88764 -0.85246 -0.77995 -0.74358 -0.73121 1 1 C 1S -0.10107 -0.15110 -0.21325 -0.02159 0.21758 2 1PX 0.15516 -0.22573 0.10169 0.06855 0.13247 3 1PY 0.07820 -0.11185 -0.31369 0.04649 -0.13123 4 1PZ -0.00001 0.00002 -0.00002 0.00000 -0.00002 5 2 C 1S 0.10110 -0.15101 -0.21314 -0.02030 -0.21762 6 1PX -0.15528 -0.22567 0.10182 0.06920 -0.13217 7 1PY 0.07835 0.11207 0.31369 -0.04573 -0.13156 8 1PZ 0.00002 0.00002 0.00000 0.00000 0.00001 9 3 C 1S -0.28136 -0.15353 0.32003 0.05742 -0.11610 10 1PX -0.17908 0.12434 0.02142 0.01324 0.29647 11 1PY 0.00690 0.04263 0.19216 -0.01457 0.00153 12 1PZ 0.00002 -0.00001 0.00000 0.00000 -0.00003 13 4 C 1S -0.27364 0.25437 -0.11283 -0.04593 0.25433 14 1PX 0.06745 0.15318 -0.14206 -0.07379 0.06867 15 1PY -0.19042 -0.10244 0.20681 0.03887 0.16852 16 1PZ -0.00001 -0.00002 0.00002 0.00001 0.00000 17 5 C 1S 0.27380 0.25425 -0.11293 -0.04438 -0.25461 18 1PX -0.06754 0.15331 -0.14225 -0.07350 -0.06906 19 1PY -0.19027 0.10238 -0.20660 -0.03983 0.16850 20 1PZ 0.00000 -0.00001 0.00001 0.00001 0.00001 21 6 C 1S 0.28120 -0.15364 0.31997 0.05688 0.11630 22 1PX 0.17918 0.12421 0.02120 0.01506 -0.29639 23 1PY 0.00675 -0.04280 -0.19220 0.01458 0.00220 24 1PZ -0.00002 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-0.00001 44 1D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 -0.00554 -0.00260 -0.00626 -0.00001 47 1D-2 0.00813 -0.00002 0.00000 -0.00003 0.00681 48 16 O 1S 0.00014 -0.12893 0.01130 -0.48907 -0.00136 49 1PX -0.00005 0.04615 -0.00656 0.15111 0.00040 50 1PY 0.02348 -0.00005 0.00000 -0.00013 0.05767 51 1PZ 0.00000 -0.01241 0.00543 -0.25349 -0.00079 52 17 O 1S 0.00014 -0.12894 0.01130 -0.48907 -0.00136 53 1PX -0.00005 0.04615 -0.00656 0.15120 0.00040 54 1PY 0.02348 -0.00005 0.00000 -0.00015 0.05767 55 1PZ 0.00000 0.01240 -0.00543 0.25343 0.00079 56 18 H 1S 0.17384 0.19019 0.10326 -0.05570 0.17400 57 19 H 1S -0.17382 0.19017 0.10312 -0.05494 -0.17417 11 12 13 14 15 O O O O O Eigenvalues -- -0.63010 -0.58326 -0.58208 -0.57840 -0.55801 1 1 C 1S 0.10165 0.19491 -0.03163 -0.00002 -0.10118 2 1PX -0.18639 -0.14621 -0.18065 -0.00008 -0.00976 3 1PY -0.01764 -0.09467 0.26769 0.00015 0.03238 4 1PZ 0.00002 0.00002 -0.00014 0.27363 -0.00001 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0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.78632 42 1PZ 0.00000 0.70192 43 1D 0 0.00000 0.00000 0.19399 44 1D+1 0.00000 0.00000 0.00000 0.11252 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.08564 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.00847 47 1D-2 0.00000 0.03352 48 16 O 1S 0.00000 0.00000 1.87323 49 1PX 0.00000 0.00000 0.00000 1.71003 50 1PY 0.00000 0.00000 0.00000 0.00000 1.72617 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.40365 52 17 O 1S 0.00000 1.87323 53 1PX 0.00000 0.00000 1.70993 54 1PY 0.00000 0.00000 0.00000 1.72617 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.40375 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83250 57 19 H 1S 0.00000 0.83247 Gross orbital populations: 1 1 1 C 1S 1.08296 2 1PX 0.94871 3 1PY 0.94560 4 1PZ 0.99618 5 2 C 1S 1.08289 6 1PX 0.94877 7 1PY 0.94562 8 1PZ 0.99625 9 3 C 1S 1.10851 10 1PX 0.96887 11 1PY 1.07099 12 1PZ 1.01830 13 4 C 1S 1.10435 14 1PX 1.03943 15 1PY 0.99816 16 1PZ 1.00159 17 5 C 1S 1.10435 18 1PX 1.03934 19 1PY 0.99822 20 1PZ 1.00150 21 6 C 1S 1.10848 22 1PX 0.96894 23 1PY 1.07099 24 1PZ 1.01845 25 7 C 1S 1.14880 26 1PX 1.07215 27 1PY 1.10387 28 1PZ 1.15863 29 8 C 1S 1.14867 30 1PX 1.07200 31 1PY 1.10373 32 1PZ 1.15855 33 9 H 1S 0.84834 34 10 H 1S 0.85223 35 11 H 1S 0.85225 36 12 H 1S 0.84833 37 13 H 1S 0.83247 38 14 H 1S 0.83250 39 15 S 1S 1.57530 40 1PX 0.81118 41 1PY 0.78632 42 1PZ 0.70192 43 1D 0 0.19399 44 1D+1 0.11252 45 1D-1 0.08564 46 1D+2 0.00847 47 1D-2 0.03352 48 16 O 1S 1.87323 49 1PX 1.71003 50 1PY 1.72617 51 1PZ 1.40365 52 17 O 1S 1.87323 53 1PX 1.70993 54 1PY 1.72617 55 1PZ 1.40375 56 18 H 1S 0.83250 57 19 H 1S 0.83247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.973450 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.973532 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166675 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143539 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143412 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166849 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.483449 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.482953 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848340 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852230 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852248 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848328 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.832468 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832502 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.308883 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.713083 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.713085 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832504 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.832470 Mulliken charges: 1 1 C 0.026550 2 C 0.026468 3 C -0.166675 4 C -0.143539 5 C -0.143412 6 C -0.166849 7 C -0.483449 8 C -0.482953 9 H 0.151660 10 H 0.147770 11 H 0.147752 12 H 0.151672 13 H 0.167532 14 H 0.167498 15 S 1.691117 16 O -0.713083 17 O -0.713085 18 H 0.167496 19 H 0.167530 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026550 2 C 0.026468 3 C -0.015015 4 C 0.004232 5 C 0.004340 6 C -0.015177 7 C -0.148387 8 C -0.147960 15 S 1.691117 16 O -0.713083 17 O -0.713085 APT charges: 1 1 C 0.026550 2 C 0.026468 3 C -0.166675 4 C -0.143539 5 C -0.143412 6 C -0.166849 7 C -0.483449 8 C -0.482953 9 H 0.151660 10 H 0.147770 11 H 0.147752 12 H 0.151672 13 H 0.167532 14 H 0.167498 15 S 1.691117 16 O -0.713083 17 O -0.713085 18 H 0.167496 19 H 0.167530 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026550 2 C 0.026468 3 C -0.015015 4 C 0.004232 5 C 0.004340 6 C -0.015177 7 C -0.148387 8 C -0.147960 15 S 1.691117 16 O -0.713083 17 O -0.713085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0425 Y= 0.0003 Z= -0.0005 Tot= 3.0425 N-N= 3.294261555145D+02 E-N=-5.872081104319D+02 KE=-3.413036136680D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196032 -0.902158 2 O -1.108167 -0.858080 3 O -1.103290 -1.109326 4 O -0.997305 -1.004647 5 O -0.988765 -1.003760 6 O -0.887637 -0.902325 7 O -0.852461 -0.855333 8 O -0.779953 -0.775957 9 O -0.743578 -0.605282 10 O -0.731214 -0.731686 11 O -0.630098 -0.624144 12 O -0.583259 -0.578015 13 O -0.582083 -0.491469 14 O -0.578396 -0.553548 15 O -0.558012 -0.411784 16 O -0.554019 -0.395317 17 O -0.545618 -0.565377 18 O -0.540230 -0.393293 19 O -0.524350 -0.500271 20 O -0.522692 -0.511415 21 O -0.469779 -0.467095 22 O -0.459711 -0.443646 23 O -0.458420 -0.264807 24 O -0.453399 -0.264325 25 O -0.450276 -0.441626 26 O -0.390436 -0.299685 27 O -0.358416 -0.393628 28 O -0.347903 -0.392039 29 O -0.318313 -0.325144 30 V -0.077164 -0.268145 31 V 0.004815 -0.286563 32 V 0.005140 -0.283725 33 V 0.005841 -0.140421 34 V 0.053518 -0.082737 35 V 0.089118 -0.242198 36 V 0.096456 -0.045805 37 V 0.136292 -0.200116 38 V 0.150346 -0.197954 39 V 0.162643 -0.237788 40 V 0.175801 -0.172449 41 V 0.177765 -0.210127 42 V 0.178165 -0.183078 43 V 0.184413 -0.198578 44 V 0.202185 -0.245342 45 V 0.204776 -0.247414 46 V 0.206323 -0.244190 47 V 0.210874 -0.247677 48 V 0.218180 -0.268582 49 V 0.219086 -0.251527 50 V 0.221061 -0.230698 51 V 0.222612 -0.221440 52 V 0.228266 -0.205499 53 V 0.261753 -0.117997 54 V 0.265787 -0.101087 55 V 0.268114 -0.101905 56 V 0.284664 -0.055207 57 V 0.309678 -0.020494 Total kinetic energy from orbitals=-3.413036136680D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 128.828 0.125 129.070 -0.010 0.002 44.534 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 -0.000129713 -0.000069497 -0.000000343 2 6 0.000244730 -0.000008353 -0.000000483 3 6 -0.000066950 0.000050162 0.000000431 4 6 -0.000025560 -0.000148698 0.000000145 5 6 -0.000031354 0.000158581 -0.000000026 6 6 0.000067906 -0.000025904 0.000000772 7 6 -0.052397109 0.045124586 0.000011095 8 6 -0.052657920 -0.045001367 0.000008492 9 1 0.000026998 -0.000053441 0.000000049 10 1 -0.000005121 0.000004299 -0.000000057 11 1 0.000008879 -0.000012548 -0.000000039 12 1 0.000018443 0.000036317 -0.000000001 13 1 -0.000013066 -0.000012450 0.000014240 14 1 0.000072900 0.000007751 0.000024809 15 16 0.104997857 -0.000043190 -0.000018783 16 8 -0.000086116 -0.000000725 0.000102643 17 8 -0.000086327 -0.000000766 -0.000103177 18 1 0.000073635 0.000008784 -0.000024957 19 1 -0.000012112 -0.000013540 -0.000014810 ------------------------------------------------------------------- Cartesian Forces: Max 0.104997857 RMS 0.019012653 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065661572 RMS 0.009080845 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03686 -0.00419 -0.00368 0.00418 0.00937 Eigenvalues --- 0.01067 0.01145 0.01241 0.01748 0.02197 Eigenvalues --- 0.02219 0.02644 0.02706 0.02793 0.02950 Eigenvalues --- 0.03352 0.03412 0.03581 0.04227 0.04494 Eigenvalues --- 0.05043 0.05141 0.05180 0.06172 0.08704 Eigenvalues --- 0.10905 0.10979 0.11281 0.11284 0.13163 Eigenvalues --- 0.15043 0.15307 0.16501 0.23058 0.25707 Eigenvalues --- 0.25774 0.26206 0.26510 0.27089 0.27171 Eigenvalues --- 0.27768 0.28125 0.39362 0.40256 0.47370 Eigenvalues --- 0.50055 0.51343 0.52587 0.53411 0.54369 Eigenvalues --- 0.68229 Eigenvectors required to have negative eigenvalues: R17 R14 A31 A28 A22 1 0.64818 0.64564 -0.18448 -0.09637 -0.09637 A30 A24 D22 D19 D21 1 -0.09636 -0.09635 0.07849 0.07848 -0.07844 RFO step: Lambda0=7.288699606D-02 Lambda=-1.47024569D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.03588802 RMS(Int)= 0.00554681 Iteration 2 RMS(Cart)= 0.00778964 RMS(Int)= 0.00084798 Iteration 3 RMS(Cart)= 0.00002170 RMS(Int)= 0.00084786 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67734 -0.00607 0.00000 0.00156 0.00142 2.67875 R2 2.67005 -0.00031 0.00000 0.00236 0.00235 2.67241 R3 2.75552 -0.00315 0.00000 -0.00755 -0.00739 2.74812 R4 2.67037 -0.00043 0.00000 0.00222 0.00218 2.67255 R5 2.75471 -0.00301 0.00000 -0.01758 -0.01786 2.73685 R6 2.62932 0.00035 0.00000 -0.00107 -0.00107 2.62826 R7 2.06061 -0.00005 0.00000 0.00030 0.00030 2.06091 R8 2.64396 0.00061 0.00000 0.00016 0.00021 2.64417 R9 2.05692 0.00000 0.00000 0.00001 0.00001 2.05693 R10 2.62936 0.00036 0.00000 -0.00094 -0.00090 2.62846 R11 2.05686 0.00001 0.00000 0.00003 0.00003 2.05689 R12 2.06054 -0.00004 0.00000 0.00035 0.00035 2.06088 R13 2.03886 0.00000 0.00000 -0.00049 -0.00049 2.03836 R14 4.53118 -0.06566 0.00000 -0.01586 -0.01557 4.51561 R15 2.03886 0.00000 0.00000 0.00005 0.00005 2.03890 R16 2.03887 -0.00003 0.00000 -0.00824 -0.00824 2.03063 R17 4.53534 -0.06560 0.00000 0.25819 0.25804 4.79338 R18 2.03887 -0.00003 0.00000 -0.00770 -0.00770 2.03117 R19 2.68676 0.00013 0.00000 -0.00189 -0.00189 2.68487 R20 2.68676 0.00013 0.00000 -0.00147 -0.00147 2.68530 A1 2.07136 0.00140 0.00000 -0.00297 -0.00301 2.06835 A2 2.19746 -0.00667 0.00000 0.01076 0.01065 2.20811 A3 2.01436 0.00527 0.00000 -0.00779 -0.00765 2.00671 A4 2.07076 0.00150 0.00000 -0.00055 -0.00039 2.07037 A5 2.19764 -0.00672 0.00000 0.00285 0.00226 2.19990 A6 2.01478 0.00521 0.00000 -0.00229 -0.00188 2.01290 A7 2.12536 -0.00133 0.00000 0.00212 0.00202 2.12738 A8 2.07401 0.00069 0.00000 -0.00220 -0.00215 2.07186 A9 2.08381 0.00064 0.00000 0.00008 0.00013 2.08394 A10 2.08689 -0.00013 0.00000 -0.00107 -0.00108 2.08581 A11 2.09819 0.00006 0.00000 0.00049 0.00050 2.09869 A12 2.09811 0.00007 0.00000 0.00057 0.00058 2.09869 A13 2.08683 -0.00013 0.00000 -0.00053 -0.00051 2.08632 A14 2.09813 0.00007 0.00000 0.00036 0.00035 2.09848 A15 2.09823 0.00006 0.00000 0.00017 0.00016 2.09838 A16 2.12518 -0.00131 0.00000 0.00299 0.00296 2.12813 A17 2.07428 0.00068 0.00000 -0.00130 -0.00128 2.07300 A18 2.08373 0.00064 0.00000 -0.00170 -0.00168 2.08205 A19 2.05355 0.00001 0.00000 0.00937 0.00976 2.06332 A20 1.80539 0.00002 0.00000 0.04570 0.04617 1.85157 A21 2.05354 0.00001 0.00000 0.00370 0.00415 2.05769 A22 1.72521 -0.00001 0.00000 -0.05457 -0.05441 1.67080 A23 2.00887 -0.00001 0.00000 0.01555 0.01361 2.02248 A24 1.72521 -0.00001 0.00000 -0.04112 -0.04195 1.68326 A25 2.05471 -0.00003 0.00000 0.03172 0.02811 2.08282 A26 1.80447 -0.00001 0.00000 -0.01833 -0.01848 1.78599 A27 2.05471 -0.00003 0.00000 0.02604 0.02309 2.07780 A28 1.72379 0.00005 0.00000 -0.07469 -0.07411 1.64968 A29 2.00875 0.00001 0.00000 0.03322 0.02731 2.03606 A30 1.72380 0.00005 0.00000 -0.06113 -0.06026 1.66354 A31 1.41981 0.01338 0.00000 -0.04097 -0.04119 1.37861 A32 1.92194 -0.00293 0.00000 0.00088 0.00074 1.92268 A33 1.92194 -0.00293 0.00000 -0.00955 -0.00959 1.91235 A34 1.92200 -0.00293 0.00000 0.00722 0.00690 1.92890 A35 1.92199 -0.00293 0.00000 -0.00326 -0.00359 1.91840 A36 2.20006 0.00228 0.00000 0.02119 0.02116 2.22122 D1 0.00000 0.00000 0.00000 -0.00001 -0.00024 -0.00024 D2 3.14159 0.00000 0.00000 0.00527 0.00479 -3.13680 D3 3.14158 0.00000 0.00000 -0.00530 -0.00558 3.13600 D4 -0.00001 0.00000 0.00000 -0.00002 -0.00055 -0.00056 D5 0.00000 0.00000 0.00000 -0.00297 -0.00278 -0.00278 D6 -3.14159 0.00000 0.00000 -0.00086 -0.00079 3.14081 D7 -3.14159 0.00000 0.00000 0.00178 0.00196 -3.13963 D8 0.00001 0.00000 0.00000 0.00388 0.00395 0.00396 D9 1.87940 0.00000 0.00000 -0.05710 -0.05724 1.82216 D10 -0.00006 0.00000 0.00000 -0.02394 -0.02475 -0.02481 D11 -1.87954 0.00000 0.00000 -0.00460 -0.00490 -1.88444 D12 -1.26220 0.00000 0.00000 -0.06223 -0.06242 -1.32462 D13 3.14152 0.00000 0.00000 -0.02908 -0.02993 3.11159 D14 1.26205 0.00000 0.00000 -0.00974 -0.01008 1.25196 D15 0.00001 0.00000 0.00000 0.00298 0.00310 0.00310 D16 -3.14159 0.00000 0.00000 0.00087 0.00087 -3.14072 D17 -3.14159 0.00000 0.00000 -0.00176 -0.00140 3.14020 D18 0.00000 0.00000 0.00000 -0.00387 -0.00363 -0.00363 D19 -1.87759 -0.00004 0.00000 0.11215 0.11340 -1.76419 D20 0.00008 0.00000 0.00000 0.02393 0.02360 0.02368 D21 1.87776 0.00004 0.00000 -0.05032 -0.05136 1.82640 D22 1.26401 -0.00004 0.00000 0.11728 0.11829 1.38229 D23 -3.14151 0.00000 0.00000 0.02906 0.02849 -3.11302 D24 -1.26383 0.00004 0.00000 -0.04519 -0.04648 -1.31031 D25 -0.00001 0.00000 0.00000 -0.00300 -0.00296 -0.00296 D26 3.14159 0.00000 0.00000 -0.00312 -0.00316 3.13843 D27 -3.14159 0.00000 0.00000 -0.00087 -0.00071 3.14088 D28 0.00000 0.00000 0.00000 -0.00099 -0.00091 -0.00091 D29 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00009 D30 3.14159 0.00000 0.00000 -0.00012 -0.00017 3.14143 D31 3.14159 0.00000 0.00000 0.00011 0.00011 -3.14148 D32 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 D33 0.00000 0.00000 0.00000 0.00300 0.00297 0.00298 D34 -3.14159 0.00000 0.00000 0.00088 0.00097 -3.14062 D35 -3.14159 0.00000 0.00000 0.00311 0.00305 -3.13854 D36 0.00000 0.00000 0.00000 0.00099 0.00105 0.00105 D37 0.00007 0.00000 0.00000 0.02556 0.02531 0.02538 D38 -1.89104 -0.00148 0.00000 0.03165 0.03155 -1.85949 D39 1.89118 0.00148 0.00000 0.00871 0.00880 1.89998 D40 -2.11786 -0.00001 0.00000 0.02091 0.02146 -2.09639 D41 2.27422 -0.00149 0.00000 0.02700 0.02770 2.30192 D42 -0.22676 0.00147 0.00000 0.00407 0.00495 -0.22180 D43 2.11800 0.00001 0.00000 0.02913 0.02810 2.14610 D44 0.22689 -0.00147 0.00000 0.03522 0.03434 0.26123 D45 -2.27408 0.00149 0.00000 0.01228 0.01159 -2.26249 D46 -0.00008 0.00000 0.00000 -0.02556 -0.02522 -0.02530 D47 1.89097 0.00148 0.00000 -0.03865 -0.03858 1.85238 D48 -1.89112 -0.00148 0.00000 -0.00176 -0.00175 -1.89287 D49 2.11827 -0.00002 0.00000 -0.02517 -0.02552 2.09276 D50 -2.27387 0.00147 0.00000 -0.03827 -0.03888 -2.31275 D51 0.22723 -0.00150 0.00000 -0.00137 -0.00204 0.22519 D52 -2.11843 0.00001 0.00000 -0.02488 -0.02394 -2.14237 D53 -0.22738 0.00150 0.00000 -0.03797 -0.03730 -0.26468 D54 2.27371 -0.00147 0.00000 -0.00108 -0.00046 2.27325 Item Value Threshold Converged? Maximum Force 0.065662 0.000450 NO RMS Force 0.009081 0.000300 NO Maximum Displacement 0.138432 0.001800 NO RMS Displacement 0.040703 0.001200 NO Predicted change in Energy= 1.607399D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.828233 -0.682257 -0.012408 2 6 0 0.848737 0.735130 -0.012552 3 6 0 2.099730 1.394603 0.002129 4 6 0 3.300319 0.692584 0.012919 5 6 0 3.280610 -0.706511 0.012863 6 6 0 2.060968 -1.375112 0.002129 7 6 0 -0.352909 -1.530596 -0.019671 8 6 0 -0.309796 1.604176 -0.020662 9 1 0 2.117125 2.485049 0.002869 10 1 0 4.248217 1.227569 0.021158 11 1 0 4.213161 -1.267777 0.021088 12 1 0 2.050254 -2.465631 0.003050 13 1 0 -0.623473 -2.020316 -0.941878 14 1 0 -0.616618 2.063921 -0.942172 15 16 0 -2.229989 -0.052578 0.025200 16 8 0 -2.839145 -0.073465 1.308591 17 8 0 -2.882060 -0.072884 -1.237190 18 1 0 -0.590966 2.107575 0.886439 19 1 0 -0.597011 -2.063863 0.885953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417536 0.000000 3 C 2.435214 1.414250 0.000000 4 C 2.828788 2.452084 1.390814 0.000000 5 C 2.452627 2.827186 2.410244 1.399234 0.000000 6 C 1.414176 2.433689 2.769986 2.410700 1.390923 7 C 1.454245 2.564667 3.817421 4.276642 3.725941 8 C 2.554008 1.448276 2.418730 3.723581 4.269826 9 H 3.419548 2.161311 1.090585 2.147785 3.397036 10 H 3.917251 3.435128 2.155055 1.088480 2.162637 11 H 3.435359 3.915625 3.399297 2.162490 1.088457 12 H 2.161943 3.418883 3.860552 3.396628 2.146713 13 H 2.182147 3.259376 4.468630 4.864936 4.228412 14 H 3.239376 2.185668 2.952666 4.258540 4.876041 15 S 3.122600 3.178122 4.565231 5.580298 5.549277 16 O 3.945292 3.999964 5.315501 6.321283 6.287373 17 O 3.954454 4.008923 5.339257 6.353780 6.320017 18 H 3.256566 2.182782 2.920647 4.231706 4.865318 19 H 2.178809 3.275952 4.473762 4.852769 4.200075 6 7 8 9 10 6 C 0.000000 7 C 2.418979 0.000000 8 C 3.807519 3.135068 0.000000 9 H 3.860570 4.714550 2.581945 0.000000 10 H 3.399760 5.364654 4.573737 2.474499 0.000000 11 H 2.154950 4.573809 5.357891 4.298535 2.495593 12 H 1.090573 2.578760 4.704650 4.951132 4.297802 13 H 2.917818 1.078654 3.752861 5.357400 5.933764 14 H 4.459610 3.720363 1.074564 2.922979 5.029325 15 S 4.490205 2.389556 2.536548 5.033632 6.603480 16 O 5.235670 3.173149 3.313457 5.728483 7.319896 17 O 5.259776 3.162891 3.302879 5.750880 7.356322 18 H 4.465856 3.756860 1.074849 2.873489 4.994078 19 H 2.884507 1.078942 3.789321 5.370193 5.920949 11 12 13 14 15 11 H 0.000000 12 H 2.472518 0.000000 13 H 4.988651 2.870541 0.000000 14 H 5.945994 5.340646 4.084243 0.000000 15 S 6.556745 4.913634 2.718111 2.831668 0.000000 16 O 7.267672 5.597599 3.709992 3.817588 1.420774 17 O 7.304327 5.620601 2.996818 3.128130 1.420998 18 H 5.934768 5.354497 4.514785 1.829313 2.845064 19 H 4.951716 2.819388 1.828541 4.514535 2.729978 16 17 18 19 16 O 0.000000 17 O 2.546142 0.000000 18 H 3.160610 3.809634 0.000000 19 H 3.027783 3.700430 4.171443 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 0.824352 -0.683918 -0.018503 2 6 0 0.870088 0.732880 -0.017174 3 6 0 2.132574 1.369958 0.001931 4 6 0 3.320436 0.646661 0.015637 5 6 0 3.275820 -0.751861 0.014128 6 6 0 2.044507 -1.398627 -0.000944 7 6 0 -0.371680 -1.511082 -0.030169 8 6 0 -0.272759 1.622424 -0.027907 9 1 0 2.169378 2.459920 0.003810 10 1 0 4.277679 1.164675 0.027263 11 1 0 4.198201 -1.329651 0.024602 12 1 0 2.014375 -2.488783 -0.001142 13 1 0 -0.648125 -1.995037 -0.953673 14 1 0 -0.568555 2.088429 -0.949879 15 16 0 -2.222274 0.000084 0.010522 16 8 0 -2.835590 -0.011162 1.292051 17 8 0 -2.870777 -0.007418 -1.253845 18 1 0 -0.547668 2.129896 0.878844 19 1 0 -0.627979 -2.040771 0.874185 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3313827 0.5583916 0.4997254 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 328.4046865465 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\cheletrophic reaction ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000507 -0.000742 0.005236 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.590216883732E-01 A.U. after 19 cycles NFock= 18 Conv=0.68D-08 -V/T= 1.0017 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 0.000704004 -0.001387477 -0.000205655 2 6 0.001577287 0.000648713 -0.000180617 3 6 0.000050275 0.000027248 0.000378358 4 6 -0.000079711 -0.000185491 0.000003241 5 6 -0.000103820 0.000200253 0.000008697 6 6 0.000152261 0.000007263 0.000361176 7 6 -0.051496788 0.039667141 0.001182906 8 6 -0.048224310 -0.040011960 0.001087723 9 1 0.000013793 -0.000064413 -0.000007657 10 1 -0.000003197 -0.000004946 -0.000027410 11 1 0.000014182 -0.000004668 -0.000029285 12 1 -0.000011099 0.000047235 -0.000014985 13 1 0.001116000 -0.000801017 -0.000093922 14 1 0.000612495 0.000663029 -0.000475238 15 16 0.094653717 0.001688337 -0.002086861 16 8 -0.000594729 -0.000248585 -0.000043650 17 8 -0.000720998 -0.000229234 0.000146179 18 1 0.001003273 0.001320730 0.000208299 19 1 0.001337366 -0.001332159 -0.000211300 ------------------------------------------------------------------- Cartesian Forces: Max 0.094653717 RMS 0.017339343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058167032 RMS 0.007922721 Search for a saddle point. Step number 2 out of a maximum of 114 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 --- -0.04123 -0.00440 -0.00374 0.00418 0.00935 Eigenvalues --- 0.01067 0.01145 0.01241 0.01748 0.02197 Eigenvalues --- 0.02218 0.02644 0.02705 0.02793 0.02950 Eigenvalues --- 0.03374 0.03410 0.03578 0.04218 0.04491 Eigenvalues --- 0.05038 0.05133 0.05177 0.06179 0.08699 Eigenvalues --- 0.10905 0.10942 0.11280 0.11282 0.13152 Eigenvalues --- 0.15043 0.15307 0.16500 0.23052 0.25707 Eigenvalues --- 0.25774 0.26206 0.26509 0.27083 0.27166 Eigenvalues --- 0.27767 0.28125 0.39360 0.40227 0.47358 Eigenvalues --- 0.50055 0.51343 0.52579 0.53409 0.54369 Eigenvalues --- 0.68226 Eigenvectors required to have negative eigenvalues: R17 R14 A31 A28 A22 1 -0.67801 -0.61710 0.18062 0.10204 0.09763 D22 D19 A24 A30 D12 1 -0.09680 -0.09535 0.09423 0.09409 0.08058 RFO step: Lambda0=6.101068186D-02 Lambda=-1.30321235D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.04214277 RMS(Int)= 0.00597034 Iteration 2 RMS(Cart)= 0.00840382 RMS(Int)= 0.00077487 Iteration 3 RMS(Cart)= 0.00002594 RMS(Int)= 0.00077469 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67875 -0.00402 0.00000 0.00314 0.00300 2.68175 R2 2.67241 -0.00029 0.00000 0.00214 0.00213 2.67454 R3 2.74812 -0.00201 0.00000 -0.00733 -0.00716 2.74097 R4 2.67255 -0.00036 0.00000 0.00148 0.00144 2.67398 R5 2.73685 -0.00124 0.00000 -0.01604 -0.01632 2.72052 R6 2.62826 0.00025 0.00000 -0.00090 -0.00088 2.62737 R7 2.06091 -0.00006 0.00000 0.00023 0.00023 2.06114 R8 2.64417 0.00048 0.00000 -0.00004 0.00002 2.64419 R9 2.05693 -0.00001 0.00000 -0.00001 -0.00001 2.05692 R10 2.62846 0.00026 0.00000 -0.00079 -0.00075 2.62772 R11 2.05689 0.00001 0.00000 0.00011 0.00011 2.05700 R12 2.06088 -0.00005 0.00000 0.00037 0.00037 2.06126 R13 2.03836 0.00016 0.00000 -0.00055 -0.00055 2.03781 R14 4.51561 -0.05817 0.00000 -0.01315 -0.01285 4.50276 R15 2.03890 0.00018 0.00000 0.00061 0.00061 2.03951 R16 2.03063 0.00052 0.00000 -0.00619 -0.00619 2.02445 R17 4.79338 -0.05646 0.00000 0.26289 0.26271 5.05609 R18 2.03117 0.00053 0.00000 -0.00504 -0.00504 2.02613 R19 2.68487 0.00022 0.00000 -0.00193 -0.00193 2.68294 R20 2.68530 0.00020 0.00000 -0.00121 -0.00121 2.68409 A1 2.06835 0.00100 0.00000 -0.00403 -0.00407 2.06428 A2 2.20811 -0.00538 0.00000 0.01031 0.01013 2.21824 A3 2.00671 0.00438 0.00000 -0.00632 -0.00615 2.00057 A4 2.07037 0.00117 0.00000 0.00027 0.00043 2.07080 A5 2.19990 -0.00566 0.00000 -0.00024 -0.00091 2.19899 A6 2.01290 0.00448 0.00000 -0.00007 0.00040 2.01331 A7 2.12738 -0.00112 0.00000 0.00179 0.00166 2.12905 A8 2.07186 0.00057 0.00000 -0.00178 -0.00173 2.07014 A9 2.08394 0.00054 0.00000 -0.00001 0.00004 2.08398 A10 2.08581 0.00000 0.00000 -0.00110 -0.00111 2.08470 A11 2.09869 0.00000 0.00000 0.00045 0.00045 2.09914 A12 2.09869 0.00000 0.00000 0.00065 0.00065 2.09935 A13 2.08632 0.00002 0.00000 -0.00026 -0.00024 2.08609 A14 2.09848 -0.00001 0.00000 0.00027 0.00026 2.09874 A15 2.09838 -0.00001 0.00000 -0.00001 -0.00002 2.09836 A16 2.12813 -0.00107 0.00000 0.00331 0.00326 2.13139 A17 2.07300 0.00052 0.00000 -0.00162 -0.00160 2.07140 A18 2.08205 0.00055 0.00000 -0.00169 -0.00167 2.08038 A19 2.06332 -0.00036 0.00000 0.01014 0.01066 2.07398 A20 1.85157 -0.00015 0.00000 0.04866 0.04894 1.90051 A21 2.05769 -0.00055 0.00000 -0.00136 -0.00097 2.05672 A22 1.67080 0.00093 0.00000 -0.05514 -0.05470 1.61610 A23 2.02248 -0.00013 0.00000 0.01148 0.00990 2.03238 A24 1.68326 0.00117 0.00000 -0.03248 -0.03329 1.64997 A25 2.08282 -0.00010 0.00000 0.02713 0.02342 2.10623 A26 1.78599 -0.00066 0.00000 -0.01726 -0.01764 1.76835 A27 2.07780 -0.00035 0.00000 0.01614 0.01382 2.09162 A28 1.64968 0.00076 0.00000 -0.07845 -0.07788 1.57180 A29 2.03606 -0.00008 0.00000 0.01844 0.01341 2.04947 A30 1.66354 0.00116 0.00000 -0.04619 -0.04519 1.61835 A31 1.37861 0.01184 0.00000 -0.04318 -0.04343 1.33519 A32 1.92268 -0.00239 0.00000 0.00369 0.00366 1.92634 A33 1.91235 -0.00250 0.00000 -0.01560 -0.01557 1.89678 A34 1.92890 -0.00212 0.00000 0.01614 0.01583 1.94473 A35 1.91840 -0.00228 0.00000 -0.00592 -0.00647 1.91194 A36 2.22122 0.00147 0.00000 0.01856 0.01844 2.23966 D1 -0.00024 0.00000 0.00000 -0.00071 -0.00102 -0.00126 D2 -3.13680 0.00007 0.00000 0.00928 0.00861 -3.12819 D3 3.13600 -0.00006 0.00000 -0.01093 -0.01136 3.12464 D4 -0.00056 0.00001 0.00000 -0.00094 -0.00174 -0.00230 D5 -0.00278 -0.00005 0.00000 -0.00528 -0.00503 -0.00781 D6 3.14081 -0.00002 0.00000 -0.00126 -0.00116 3.13965 D7 -3.13963 0.00004 0.00000 0.00373 0.00400 -3.13563 D8 0.00396 0.00007 0.00000 0.00776 0.00787 0.01183 D9 1.82216 0.00084 0.00000 -0.06827 -0.06841 1.75376 D10 -0.02481 -0.00003 0.00000 -0.03661 -0.03769 -0.06250 D11 -1.88444 -0.00112 0.00000 -0.02739 -0.02773 -1.91217 D12 -1.32462 0.00077 0.00000 -0.07817 -0.07843 -1.40305 D13 3.11159 -0.00010 0.00000 -0.04652 -0.04771 3.06388 D14 1.25196 -0.00119 0.00000 -0.03729 -0.03775 1.21421 D15 0.00310 0.00005 0.00000 0.00626 0.00642 0.00953 D16 -3.14072 0.00002 0.00000 0.00176 0.00176 -3.13896 D17 3.14020 -0.00005 0.00000 -0.00267 -0.00220 3.13800 D18 -0.00363 -0.00007 0.00000 -0.00718 -0.00686 -0.01049 D19 -1.76419 -0.00047 0.00000 0.12869 0.12962 -1.63457 D20 0.02368 -0.00001 0.00000 0.03332 0.03277 0.05645 D21 1.82640 0.00085 0.00000 -0.02700 -0.02760 1.79880 D22 1.38229 -0.00040 0.00000 0.13839 0.13896 1.52125 D23 -3.11302 0.00007 0.00000 0.04302 0.04211 -3.07091 D24 -1.31031 0.00092 0.00000 -0.01731 -0.01825 -1.32856 D25 -0.00296 -0.00005 0.00000 -0.00584 -0.00579 -0.00875 D26 3.13843 -0.00004 0.00000 -0.00635 -0.00641 3.13202 D27 3.14088 -0.00002 0.00000 -0.00131 -0.00109 3.13979 D28 -0.00091 -0.00001 0.00000 -0.00181 -0.00171 -0.00262 D29 -0.00009 0.00000 0.00000 -0.00021 -0.00033 -0.00042 D30 3.14143 0.00000 0.00000 -0.00053 -0.00059 3.14084 D31 -3.14148 0.00000 0.00000 0.00029 0.00029 -3.14119 D32 0.00003 0.00000 0.00000 -0.00002 0.00003 0.00006 D33 0.00298 0.00005 0.00000 0.00581 0.00578 0.00875 D34 -3.14062 0.00001 0.00000 0.00176 0.00189 -3.13873 D35 -3.13854 0.00004 0.00000 0.00612 0.00603 -3.13250 D36 0.00105 0.00001 0.00000 0.00208 0.00215 0.00320 D37 0.02538 0.00024 0.00000 0.03622 0.03593 0.06131 D38 -1.85949 -0.00152 0.00000 0.03323 0.03315 -1.82634 D39 1.89998 0.00173 0.00000 0.01791 0.01805 1.91803 D40 -2.09639 0.00031 0.00000 0.03296 0.03336 -2.06303 D41 2.30192 -0.00145 0.00000 0.02997 0.03059 2.33251 D42 -0.22180 0.00180 0.00000 0.01465 0.01549 -0.20631 D43 2.14610 0.00008 0.00000 0.03656 0.03557 2.18167 D44 0.26123 -0.00168 0.00000 0.03356 0.03279 0.29402 D45 -2.26249 0.00157 0.00000 0.01824 0.01770 -2.24480 D46 -0.02530 -0.00023 0.00000 -0.03584 -0.03534 -0.06064 D47 1.85238 0.00130 0.00000 -0.04755 -0.04762 1.80477 D48 -1.89287 -0.00156 0.00000 -0.00594 -0.00599 -1.89886 D49 2.09276 -0.00026 0.00000 -0.03515 -0.03512 2.05764 D50 -2.31275 0.00128 0.00000 -0.04687 -0.04740 -2.36014 D51 0.22519 -0.00158 0.00000 -0.00526 -0.00577 0.21942 D52 -2.14237 -0.00007 0.00000 -0.03422 -0.03307 -2.17544 D53 -0.26468 0.00147 0.00000 -0.04593 -0.04535 -0.31003 D54 2.27325 -0.00139 0.00000 -0.00432 -0.00373 2.26952 Item Value Threshold Converged? Maximum Force 0.058167 0.000450 NO RMS Force 0.007923 0.000300 NO Maximum Displacement 0.157742 0.001800 NO RMS Displacement 0.046975 0.001200 NO Predicted change in Energy= 1.411264D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830499 -0.655176 -0.032417 2 6 0 0.873225 0.763302 -0.033127 3 6 0 2.134262 1.404043 0.005520 4 6 0 3.324604 0.686121 0.032671 5 6 0 3.284458 -0.712549 0.032387 6 6 0 2.055625 -1.362788 0.005484 7 6 0 -0.352120 -1.494805 -0.048690 8 6 0 -0.265408 1.644029 -0.053052 9 1 0 2.166302 2.494278 0.007471 10 1 0 4.279684 1.207825 0.053199 11 1 0 4.208424 -1.287647 0.052759 12 1 0 2.030485 -2.453265 0.008126 13 1 0 -0.663218 -1.936842 -0.981798 14 1 0 -0.646422 2.023942 -0.979420 15 16 0 -2.285470 -0.106558 0.062957 16 8 0 -2.854962 -0.155911 1.362547 17 8 0 -2.949518 -0.149729 -1.191870 18 1 0 -0.573931 2.137613 0.847373 19 1 0 -0.591132 -2.046265 0.847734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419121 0.000000 3 C 2.437543 1.415011 0.000000 4 C 2.832644 2.453477 1.390347 0.000000 5 C 2.455485 2.827803 2.409072 1.399245 0.000000 6 C 1.415304 2.433067 2.767947 2.410202 1.390527 7 C 1.450458 2.569194 3.819470 4.275670 3.720644 8 C 2.547112 1.439640 2.412352 3.716601 4.261726 9 H 3.421259 2.161012 1.090708 2.147494 3.396267 10 H 3.921094 3.436425 2.154903 1.088473 2.163040 11 H 3.437681 3.916289 3.398466 2.162707 1.088515 12 H 2.162113 3.418662 3.858704 3.395745 2.145490 13 H 2.185220 3.248294 4.467908 4.879735 4.255774 14 H 3.202465 2.189523 3.014396 4.310817 4.895299 15 S 3.165335 3.277689 4.671108 5.665880 5.602880 16 O 3.972130 4.085613 5.400679 6.376882 6.306476 17 O 3.986018 4.097520 5.449107 6.446918 6.377933 18 H 3.247479 2.181346 2.929360 4.239003 4.865675 19 H 2.175048 3.288453 4.476798 4.843888 4.178970 6 7 8 9 10 6 C 0.000000 7 C 2.411970 0.000000 8 C 3.798890 3.140034 0.000000 9 H 3.858654 4.717879 2.576781 0.000000 10 H 3.399524 5.363599 4.567212 2.474557 0.000000 11 H 2.154628 4.566373 5.349868 4.298287 2.496490 12 H 1.090770 2.568790 4.697093 4.949406 4.297034 13 H 2.948961 1.078365 3.720680 5.349735 5.949154 14 H 4.443088 3.651637 1.071290 3.017711 5.098908 15 S 4.519571 2.382758 2.675568 5.156133 6.695442 16 O 5.235650 3.169928 3.456804 5.837193 7.380876 17 O 5.287402 3.140472 3.423290 5.882245 7.460195 18 H 4.458267 3.747877 1.072184 2.888169 5.005277 19 H 2.860393 1.079265 3.812582 5.378291 5.911450 11 12 13 14 15 11 H 0.000000 12 H 2.470642 0.000000 13 H 5.022415 2.915936 0.000000 14 H 5.966703 5.309092 3.960821 0.000000 15 S 6.600434 4.912994 2.659540 2.883065 0.000000 16 O 7.272399 5.565958 3.670342 3.887701 1.419750 17 O 7.353916 5.616645 2.909479 3.173994 1.420357 18 H 5.935885 5.344481 4.467105 1.831761 2.929331 19 H 4.923741 2.782709 1.834218 4.461854 2.692419 16 17 18 19 16 O 0.000000 17 O 2.556174 0.000000 18 H 3.275478 3.877352 0.000000 19 H 2.993893 3.649496 4.183914 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 0.824290 -0.658338 -0.048661 2 6 0 0.918603 0.757627 -0.041486 3 6 0 2.201793 1.351806 0.009816 4 6 0 3.364988 0.590875 0.041854 5 6 0 3.273979 -0.805385 0.033810 6 6 0 2.022538 -1.410288 -0.005565 7 6 0 -0.387941 -1.454241 -0.078078 8 6 0 -0.187048 1.679333 -0.065051 9 1 0 2.273465 2.440127 0.017822 10 1 0 4.338236 1.077334 0.072162 11 1 0 4.176229 -1.413852 0.057880 12 1 0 1.957718 -2.499125 -0.008928 13 1 0 -0.707897 -1.879919 -1.015786 14 1 0 -0.547013 2.077562 -0.992144 15 16 0 -2.270284 0.002922 0.026812 16 8 0 -2.850944 -0.032240 1.321913 17 8 0 -2.926014 -0.009673 -1.233058 18 1 0 -0.484165 2.179258 0.835712 19 1 0 -0.653590 -2.001165 0.813614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3265534 0.5455324 0.4898066 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 327.3888289675 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\cheletrophic reaction ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.002329 -0.000894 0.005425 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727887326086E-01 A.U. after 20 cycles NFock= 19 Conv=0.45D-08 -V/T= 1.0021 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 0.000338863 -0.003144907 -0.001022990 2 6 0.001949819 0.001556629 -0.000794452 3 6 0.000842252 -0.000047291 0.001526950 4 6 -0.000397456 0.000347092 0.000015755 5 6 -0.000465201 -0.000288194 0.000041914 6 6 0.000870487 0.000042519 0.001443645 7 6 -0.047118344 0.033997249 0.002610336 8 6 -0.040960269 -0.034110756 0.002182872 9 1 0.000008383 -0.000067285 -0.000041166 10 1 0.000006567 -0.000011999 -0.000116768 11 1 0.000029261 -0.000003385 -0.000126739 12 1 -0.000029377 0.000048631 -0.000066757 13 1 0.001584338 -0.000793125 -0.000411716 14 1 0.000188043 0.000344038 -0.001262067 15 16 0.080437014 0.002939699 -0.004050377 16 8 -0.000741931 -0.000598528 0.000006273 17 8 -0.001063502 -0.000499377 0.000265463 18 1 0.001987831 0.003016609 0.000435303 19 1 0.002533223 -0.002727620 -0.000635479 ------------------------------------------------------------------- Cartesian Forces: Max 0.080437014 RMS 0.014975602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049238368 RMS 0.006590218 Search for a saddle point. Step number 3 out of a maximum of 114 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 --- -0.04801 -0.00491 -0.00332 0.00417 0.00917 Eigenvalues --- 0.01066 0.01144 0.01241 0.01747 0.02195 Eigenvalues --- 0.02214 0.02644 0.02702 0.02791 0.02949 Eigenvalues --- 0.03399 0.03406 0.03569 0.04200 0.04480 Eigenvalues --- 0.05019 0.05070 0.05177 0.06178 0.08691 Eigenvalues --- 0.10847 0.10905 0.11275 0.11279 0.13117 Eigenvalues --- 0.15043 0.15304 0.16497 0.23020 0.25707 Eigenvalues --- 0.25774 0.26205 0.26506 0.27062 0.27159 Eigenvalues --- 0.27765 0.28125 0.39334 0.40162 0.47323 Eigenvalues --- 0.50055 0.51342 0.52561 0.53408 0.54368 Eigenvalues --- 0.68217 Eigenvectors required to have negative eigenvalues: R17 R14 A31 D22 D19 1 -0.68777 -0.60057 0.17793 -0.12783 -0.12183 A28 A22 D12 D9 A24 1 0.11502 0.10368 0.09815 0.09272 0.08827 RFO step: Lambda0=4.549387707D-02 Lambda=-1.71993334D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.05236098 RMS(Int)= 0.00562609 Iteration 2 RMS(Cart)= 0.00783820 RMS(Int)= 0.00067204 Iteration 3 RMS(Cart)= 0.00002379 RMS(Int)= 0.00067187 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68175 -0.00200 0.00000 0.00502 0.00486 2.68661 R2 2.67454 0.00016 0.00000 0.00429 0.00428 2.67881 R3 2.74097 -0.00185 0.00000 -0.01050 -0.01028 2.73069 R4 2.67398 0.00017 0.00000 0.00297 0.00292 2.67690 R5 2.72052 -0.00015 0.00000 -0.01531 -0.01564 2.70489 R6 2.62737 -0.00017 0.00000 -0.00299 -0.00297 2.62441 R7 2.06114 -0.00007 0.00000 0.00011 0.00011 2.06125 R8 2.64419 0.00074 0.00000 0.00214 0.00221 2.64640 R9 2.05692 0.00000 0.00000 -0.00001 -0.00001 2.05690 R10 2.62772 -0.00013 0.00000 -0.00290 -0.00285 2.62486 R11 2.05700 0.00002 0.00000 0.00028 0.00028 2.05727 R12 2.06126 -0.00005 0.00000 0.00039 0.00039 2.06165 R13 2.03781 0.00022 0.00000 -0.00072 -0.00072 2.03709 R14 4.50276 -0.04924 0.00000 -0.00939 -0.00901 4.49375 R15 2.03951 0.00030 0.00000 0.00186 0.00186 2.04138 R16 2.02445 0.00115 0.00000 -0.00193 -0.00193 2.02251 R17 5.05609 -0.04586 0.00000 0.25825 0.25803 5.31412 R18 2.02613 0.00118 0.00000 0.00024 0.00024 2.02637 R19 2.68294 0.00032 0.00000 -0.00211 -0.00211 2.68083 R20 2.68409 0.00028 0.00000 -0.00083 -0.00083 2.68326 A1 2.06428 0.00056 0.00000 -0.00561 -0.00565 2.05863 A2 2.21824 -0.00416 0.00000 0.00750 0.00719 2.22543 A3 2.00057 0.00360 0.00000 -0.00213 -0.00195 1.99862 A4 2.07080 0.00079 0.00000 0.00110 0.00127 2.07207 A5 2.19899 -0.00466 0.00000 -0.00583 -0.00676 2.19223 A6 2.01331 0.00386 0.00000 0.00451 0.00511 2.01842 A7 2.12905 -0.00088 0.00000 0.00131 0.00115 2.13019 A8 2.07014 0.00045 0.00000 -0.00221 -0.00215 2.06799 A9 2.08398 0.00043 0.00000 0.00085 0.00091 2.08489 A10 2.08470 0.00014 0.00000 -0.00096 -0.00097 2.08373 A11 2.09914 -0.00006 0.00000 0.00128 0.00129 2.10043 A12 2.09935 -0.00008 0.00000 -0.00032 -0.00032 2.09903 A13 2.08609 0.00019 0.00000 0.00035 0.00036 2.08645 A14 2.09874 -0.00011 0.00000 -0.00092 -0.00092 2.09782 A15 2.09836 -0.00008 0.00000 0.00057 0.00056 2.09892 A16 2.13139 -0.00080 0.00000 0.00363 0.00355 2.13495 A17 2.07140 0.00037 0.00000 -0.00306 -0.00303 2.06836 A18 2.08038 0.00044 0.00000 -0.00062 -0.00060 2.07979 A19 2.07398 -0.00055 0.00000 0.01404 0.01488 2.08885 A20 1.90051 0.00010 0.00000 0.05305 0.05311 1.95362 A21 2.05672 -0.00108 0.00000 -0.01041 -0.01039 2.04633 A22 1.61610 0.00128 0.00000 -0.05946 -0.05884 1.55726 A23 2.03238 -0.00006 0.00000 0.00660 0.00559 2.03797 A24 1.64997 0.00203 0.00000 -0.01549 -0.01615 1.63382 A25 2.10623 0.00004 0.00000 0.02564 0.02187 2.12810 A26 1.76835 -0.00096 0.00000 -0.01309 -0.01367 1.75468 A27 2.09162 -0.00064 0.00000 0.00380 0.00276 2.09438 A28 1.57180 0.00073 0.00000 -0.09367 -0.09314 1.47865 A29 2.04947 0.00007 0.00000 0.00417 0.00105 2.05052 A30 1.61835 0.00219 0.00000 -0.01189 -0.01080 1.60755 A31 1.33519 0.00964 0.00000 -0.04711 -0.04742 1.28776 A32 1.92634 -0.00183 0.00000 0.01018 0.01038 1.93672 A33 1.89678 -0.00212 0.00000 -0.02708 -0.02716 1.86962 A34 1.94473 -0.00118 0.00000 0.03297 0.03275 1.97748 A35 1.91194 -0.00171 0.00000 -0.01493 -0.01609 1.89584 A36 2.23966 0.00084 0.00000 0.01616 0.01593 2.25559 D1 -0.00126 0.00001 0.00000 -0.00098 -0.00137 -0.00262 D2 -3.12819 0.00023 0.00000 0.01882 0.01796 -3.11023 D3 3.12464 -0.00019 0.00000 -0.02136 -0.02198 3.10266 D4 -0.00230 0.00003 0.00000 -0.00156 -0.00265 -0.00495 D5 -0.00781 -0.00017 0.00000 -0.01110 -0.01081 -0.01861 D6 3.13965 -0.00003 0.00000 -0.00217 -0.00208 3.13757 D7 -3.13563 0.00007 0.00000 0.00669 0.00708 -3.12855 D8 0.01183 0.00021 0.00000 0.01562 0.01581 0.02763 D9 1.75376 0.00110 0.00000 -0.08450 -0.08452 1.66923 D10 -0.06250 -0.00029 0.00000 -0.05217 -0.05343 -0.11593 D11 -1.91217 -0.00231 0.00000 -0.06204 -0.06223 -1.97441 D12 -1.40305 0.00088 0.00000 -0.10428 -0.10457 -1.50761 D13 3.06388 -0.00050 0.00000 -0.07194 -0.07347 2.99041 D14 1.21421 -0.00253 0.00000 -0.08182 -0.08228 1.13193 D15 0.00953 0.00015 0.00000 0.01248 0.01271 0.02223 D16 -3.13896 0.00004 0.00000 0.00292 0.00297 -3.13599 D17 3.13800 -0.00011 0.00000 -0.00533 -0.00482 3.13318 D18 -0.01049 -0.00022 0.00000 -0.01489 -0.01456 -0.02505 D19 -1.63457 -0.00017 0.00000 0.15561 0.15630 -1.47827 D20 0.05645 0.00011 0.00000 0.04261 0.04170 0.09815 D21 1.79880 0.00193 0.00000 0.02151 0.02125 1.82005 D22 1.52125 0.00005 0.00000 0.17486 0.17512 1.69638 D23 -3.07091 0.00033 0.00000 0.06186 0.06053 -3.01038 D24 -1.32856 0.00215 0.00000 0.04076 0.04008 -1.28848 D25 -0.00875 -0.00016 0.00000 -0.01196 -0.01192 -0.02067 D26 3.13202 -0.00016 0.00000 -0.01335 -0.01342 3.11860 D27 3.13979 -0.00005 0.00000 -0.00232 -0.00208 3.13771 D28 -0.00262 -0.00005 0.00000 -0.00371 -0.00358 -0.00620 D29 -0.00042 0.00001 0.00000 -0.00023 -0.00037 -0.00079 D30 3.14084 -0.00001 0.00000 -0.00150 -0.00156 3.13928 D31 -3.14119 0.00001 0.00000 0.00115 0.00113 -3.14006 D32 0.00006 -0.00001 0.00000 -0.00012 -0.00006 0.00001 D33 0.00875 0.00016 0.00000 0.01186 0.01185 0.02060 D34 -3.13873 0.00002 0.00000 0.00288 0.00306 -3.13567 D35 -3.13250 0.00017 0.00000 0.01313 0.01304 -3.11946 D36 0.00320 0.00004 0.00000 0.00415 0.00425 0.00745 D37 0.06131 0.00066 0.00000 0.04829 0.04801 0.10932 D38 -1.82634 -0.00132 0.00000 0.02889 0.02885 -1.79749 D39 1.91803 0.00188 0.00000 0.02318 0.02347 1.94150 D40 -2.06303 0.00068 0.00000 0.04454 0.04480 -2.01823 D41 2.33251 -0.00130 0.00000 0.02513 0.02565 2.35815 D42 -0.20631 0.00190 0.00000 0.01943 0.02026 -0.18605 D43 2.18167 0.00041 0.00000 0.04594 0.04522 2.22689 D44 0.29402 -0.00157 0.00000 0.02654 0.02606 0.32008 D45 -2.24480 0.00163 0.00000 0.02083 0.02068 -2.22412 D46 -0.06064 -0.00061 0.00000 -0.04675 -0.04603 -0.10667 D47 1.80477 0.00082 0.00000 -0.05596 -0.05636 1.74841 D48 -1.89886 -0.00151 0.00000 -0.00574 -0.00608 -1.90495 D49 2.05764 -0.00052 0.00000 -0.04404 -0.04306 2.01458 D50 -2.36014 0.00091 0.00000 -0.05325 -0.05339 -2.41353 D51 0.21942 -0.00142 0.00000 -0.00303 -0.00311 0.21631 D52 -2.17544 -0.00035 0.00000 -0.04525 -0.04391 -2.21934 D53 -0.31003 0.00107 0.00000 -0.05446 -0.05423 -0.36427 D54 2.26952 -0.00125 0.00000 -0.00423 -0.00396 2.26557 Item Value Threshold Converged? Maximum Force 0.049238 0.000450 NO RMS Force 0.006590 0.000300 NO Maximum Displacement 0.192374 0.001800 NO RMS Displacement 0.056283 0.001200 NO Predicted change in Energy= 9.746846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831676 -0.627690 -0.063993 2 6 0 0.898660 0.792426 -0.065750 3 6 0 2.169248 1.414064 0.010413 4 6 0 3.347082 0.679949 0.060249 5 6 0 3.285402 -0.719105 0.060117 6 6 0 2.048989 -1.350181 0.011169 7 6 0 -0.354488 -1.452582 -0.089371 8 6 0 -0.224089 1.679616 -0.099410 9 1 0 2.215875 2.503829 0.014148 10 1 0 4.309729 1.186634 0.096891 11 1 0 4.200600 -1.307543 0.096695 12 1 0 2.007957 -2.440370 0.016999 13 1 0 -0.718710 -1.835043 -1.029113 14 1 0 -0.694827 1.962310 -1.018084 15 16 0 -2.339856 -0.160107 0.117165 16 8 0 -2.871314 -0.252217 1.429258 17 8 0 -3.013189 -0.225832 -1.131225 18 1 0 -0.527836 2.193997 0.791094 19 1 0 -0.565522 -2.042539 0.790603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421695 0.000000 3 C 2.442006 1.416555 0.000000 4 C 2.837715 2.454241 1.388777 0.000000 5 C 2.458564 2.827915 2.408045 1.400413 0.000000 6 C 1.417566 2.433092 2.766860 2.410163 1.389018 7 C 1.445017 2.571186 3.820583 4.274541 3.716065 8 C 2.537627 1.431365 2.410527 3.711885 4.253921 9 H 3.424693 2.161097 1.090768 2.146693 3.396072 10 H 3.926131 3.437621 2.154265 1.088467 2.163894 11 H 3.440591 3.916512 3.397202 2.163319 1.088662 12 H 2.162408 3.418824 3.857813 3.395809 2.143940 13 H 2.189259 3.232266 4.469632 4.903321 4.297052 14 H 3.154140 2.194258 3.092136 4.375418 4.918814 15 S 3.210929 3.380646 4.777178 5.748931 5.653253 16 O 4.010351 4.187963 5.495169 6.435183 6.324373 17 O 4.010418 4.180268 5.554300 6.533995 6.429219 18 H 3.246746 2.175655 2.914108 4.223916 4.853996 19 H 2.164323 3.303664 4.476133 4.822223 4.136992 6 7 8 9 10 6 C 0.000000 7 C 2.407757 0.000000 8 C 3.789298 3.134927 0.000000 9 H 3.857623 4.719181 2.577915 0.000000 10 H 3.399077 5.362375 4.564764 2.475090 0.000000 11 H 2.153732 4.561193 5.342233 4.297965 2.496563 12 H 1.090976 2.562847 4.687202 4.948569 4.296474 13 H 2.996236 1.077984 3.669036 5.340972 5.973576 14 H 4.422724 3.555253 1.070267 3.135432 5.185598 15 S 4.548568 2.377990 2.812109 5.278433 6.784622 16 O 5.236973 3.175142 3.616159 5.956326 7.443982 17 O 5.309884 3.107904 3.531919 6.008829 7.558336 18 H 4.450787 3.755370 1.072309 2.868378 4.989863 19 H 2.814701 1.080249 3.842283 5.385955 5.888706 11 12 13 14 15 11 H 0.000000 12 H 2.469277 0.000000 13 H 5.073983 2.982530 0.000000 14 H 5.991651 5.268779 3.797444 0.000000 15 S 6.640376 4.910510 2.597590 2.915401 0.000000 16 O 7.273335 5.530803 3.630790 3.953569 1.418634 17 O 7.397069 5.606648 2.804393 3.189916 1.419920 18 H 5.924616 5.339178 4.425240 1.831581 3.046211 19 H 4.872129 2.716528 1.837903 4.396235 2.673075 16 17 18 19 16 O 0.000000 17 O 2.564546 0.000000 18 H 3.447188 3.965836 0.000000 19 H 2.988279 3.603459 4.236704 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 0.825031 -0.631215 -0.095611 2 6 0 0.970508 0.782853 -0.074001 3 6 0 2.272355 1.331742 0.028677 4 6 0 3.406953 0.532674 0.082348 5 6 0 3.267964 -0.860633 0.059253 6 6 0 1.999332 -1.421253 -0.015917 7 6 0 -0.404486 -1.388476 -0.149625 8 6 0 -0.100851 1.731439 -0.108351 9 1 0 2.379152 2.417054 0.050279 10 1 0 4.395553 0.984499 0.139649 11 1 0 4.148598 -1.499480 0.098525 12 1 0 1.897964 -2.507444 -0.027890 13 1 0 -0.776128 -1.735900 -1.100007 14 1 0 -0.542326 2.053666 -1.028537 15 16 0 -2.317994 0.009011 0.051258 16 8 0 -2.872041 -0.073217 1.354635 17 8 0 -2.976398 -0.000378 -1.206752 18 1 0 -0.388101 2.248407 0.786120 19 1 0 -0.660132 -1.979006 0.718050 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3198438 0.5329428 0.4802519 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 326.4112221175 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\cheletrophic reaction ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.005781 -0.000722 0.005474 Ang= -0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.820062987792E-01 A.U. after 21 cycles NFock= 20 Conv=0.45D-08 -V/T= 1.0024 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 -0.002979725 -0.005227370 -0.003373997 2 6 -0.002094820 0.003828546 -0.002557799 3 6 0.004188087 -0.000096828 0.004366532 4 6 -0.001796232 0.003177065 0.000020068 5 6 -0.002032914 -0.002891250 0.000084230 6 6 0.003856078 -0.000183835 0.004166317 7 6 -0.036540695 0.027287120 0.003928501 8 6 -0.029812809 -0.028110267 0.003111215 9 1 -0.000017008 -0.000024512 -0.000134999 10 1 0.000052199 -0.000013570 -0.000316571 11 1 0.000075478 -0.000013093 -0.000352325 12 1 -0.000026497 0.000015536 -0.000176574 13 1 0.000730732 0.000816897 -0.000783249 14 1 -0.001407204 -0.002026525 -0.001231001 15 16 0.062380510 0.003858550 -0.005073068 16 8 -0.000519119 -0.000900533 0.000307032 17 8 -0.001251151 -0.000565501 0.000160221 18 1 0.003784798 0.005565949 -0.000487437 19 1 0.003410293 -0.004496382 -0.001657094 ------------------------------------------------------------------- Cartesian Forces: Max 0.062380510 RMS 0.011829684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037995835 RMS 0.005127353 Search for a saddle point. Step number 4 out of a maximum of 114 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 --- -0.05467 -0.00857 -0.00049 0.00417 0.00885 Eigenvalues --- 0.01065 0.01143 0.01240 0.01746 0.02190 Eigenvalues --- 0.02207 0.02644 0.02695 0.02787 0.02948 Eigenvalues --- 0.03395 0.03426 0.03553 0.04181 0.04458 Eigenvalues --- 0.04963 0.05014 0.05159 0.06171 0.08673 Eigenvalues --- 0.10734 0.10905 0.11269 0.11274 0.13042 Eigenvalues --- 0.15041 0.15300 0.16484 0.22913 0.25706 Eigenvalues --- 0.25773 0.26204 0.26499 0.27046 0.27156 Eigenvalues --- 0.27765 0.28124 0.39140 0.40079 0.47273 Eigenvalues --- 0.50054 0.51339 0.52538 0.53396 0.54364 Eigenvalues --- 0.68199 Eigenvectors required to have negative eigenvalues: R17 R14 A31 D22 D19 1 -0.66266 -0.59974 0.17160 -0.16736 -0.15485 A28 D12 D9 A22 A24 1 0.13385 0.12998 0.11764 0.11392 0.07787 RFO step: Lambda0=2.671286877D-02 Lambda=-2.63248564D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.06551945 RMS(Int)= 0.00414582 Iteration 2 RMS(Cart)= 0.00421747 RMS(Int)= 0.00077877 Iteration 3 RMS(Cart)= 0.00002960 RMS(Int)= 0.00077819 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00077819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68661 0.00046 0.00000 0.00371 0.00363 2.69025 R2 2.67881 0.00213 0.00000 0.01929 0.01929 2.69810 R3 2.73069 -0.00362 0.00000 -0.02266 -0.02225 2.70843 R4 2.67690 0.00240 0.00000 0.01903 0.01898 2.69588 R5 2.70489 -0.00223 0.00000 -0.02563 -0.02607 2.67882 R6 2.62441 -0.00187 0.00000 -0.01723 -0.01722 2.60719 R7 2.06125 -0.00003 0.00000 0.00016 0.00016 2.06141 R8 2.64640 0.00270 0.00000 0.01696 0.01702 2.66342 R9 2.05690 0.00003 0.00000 0.00024 0.00024 2.05714 R10 2.62486 -0.00171 0.00000 -0.01661 -0.01657 2.60829 R11 2.05727 0.00006 0.00000 0.00061 0.00061 2.05788 R12 2.06165 -0.00002 0.00000 0.00044 0.00044 2.06208 R13 2.03709 0.00015 0.00000 -0.00020 -0.00020 2.03690 R14 4.49375 -0.03800 0.00000 -0.02371 -0.02321 4.47054 R15 2.04138 0.00044 0.00000 0.00474 0.00474 2.04611 R16 2.02251 0.00114 0.00000 0.00227 0.00227 2.02478 R17 5.31412 -0.03440 0.00000 0.22102 0.22064 5.53476 R18 2.02637 0.00119 0.00000 0.00526 0.00526 2.03164 R19 2.68083 0.00054 0.00000 -0.00153 -0.00153 2.67930 R20 2.68326 0.00048 0.00000 0.00057 0.00057 2.68383 A1 2.05863 0.00007 0.00000 -0.00687 -0.00699 2.05163 A2 2.22543 -0.00291 0.00000 0.00371 0.00336 2.22879 A3 1.99862 0.00283 0.00000 0.00219 0.00218 2.00080 A4 2.07207 0.00016 0.00000 -0.00056 -0.00038 2.07170 A5 2.19223 -0.00311 0.00000 -0.00745 -0.00876 2.18348 A6 2.01842 0.00294 0.00000 0.00714 0.00787 2.02629 A7 2.13019 -0.00063 0.00000 0.00140 0.00118 2.13137 A8 2.06799 0.00029 0.00000 -0.00780 -0.00774 2.06025 A9 2.08489 0.00034 0.00000 0.00617 0.00621 2.09110 A10 2.08373 0.00045 0.00000 0.00011 0.00007 2.08379 A11 2.10043 -0.00019 0.00000 0.00604 0.00607 2.10649 A12 2.09903 -0.00026 0.00000 -0.00616 -0.00614 2.09289 A13 2.08645 0.00052 0.00000 0.00165 0.00163 2.08807 A14 2.09782 -0.00028 0.00000 -0.00671 -0.00670 2.09112 A15 2.09892 -0.00024 0.00000 0.00505 0.00506 2.10398 A16 2.13495 -0.00059 0.00000 0.00357 0.00346 2.13840 A17 2.06836 0.00025 0.00000 -0.00850 -0.00850 2.05986 A18 2.07979 0.00033 0.00000 0.00471 0.00471 2.08450 A19 2.08885 -0.00034 0.00000 0.02270 0.02381 2.11266 A20 1.95362 0.00006 0.00000 0.05032 0.05015 2.00377 A21 2.04633 -0.00136 0.00000 -0.01956 -0.02040 2.02593 A22 1.55726 0.00088 0.00000 -0.06796 -0.06723 1.49003 A23 2.03797 0.00000 0.00000 -0.00144 -0.00158 2.03639 A24 1.63382 0.00268 0.00000 0.01241 0.01193 1.64575 A25 2.12810 0.00031 0.00000 0.02569 0.02085 2.14895 A26 1.75468 -0.00112 0.00000 -0.01367 -0.01404 1.74064 A27 2.09438 -0.00092 0.00000 -0.00733 -0.00746 2.08692 A28 1.47865 -0.00031 0.00000 -0.12307 -0.12251 1.35615 A29 2.05052 0.00029 0.00000 -0.00497 -0.00440 2.04612 A30 1.60755 0.00364 0.00000 0.04972 0.05075 1.65830 A31 1.28776 0.00689 0.00000 -0.04461 -0.04534 1.24242 A32 1.93672 -0.00114 0.00000 0.02012 0.02047 1.95719 A33 1.86962 -0.00179 0.00000 -0.04067 -0.04104 1.82857 A34 1.97748 -0.00012 0.00000 0.05272 0.05279 2.03027 A35 1.89584 -0.00143 0.00000 -0.03255 -0.03426 1.86158 A36 2.25559 0.00040 0.00000 0.01317 0.01296 2.26855 D1 -0.00262 0.00009 0.00000 0.00173 0.00130 -0.00132 D2 -3.11023 0.00058 0.00000 0.03400 0.03301 -3.07723 D3 3.10266 -0.00042 0.00000 -0.03287 -0.03364 3.06902 D4 -0.00495 0.00007 0.00000 -0.00061 -0.00193 -0.00688 D5 -0.01861 -0.00044 0.00000 -0.02120 -0.02090 -0.03951 D6 3.13757 -0.00007 0.00000 -0.00405 -0.00401 3.13356 D7 -3.12855 0.00012 0.00000 0.00890 0.00945 -3.11909 D8 0.02763 0.00049 0.00000 0.02606 0.02634 0.05397 D9 1.66923 0.00001 0.00000 -0.10815 -0.10803 1.56120 D10 -0.11593 -0.00096 0.00000 -0.06778 -0.06906 -0.18499 D11 -1.97441 -0.00360 0.00000 -0.10526 -0.10506 -2.07947 D12 -1.50761 -0.00053 0.00000 -0.14191 -0.14227 -1.64988 D13 2.99041 -0.00150 0.00000 -0.10154 -0.10330 2.88711 D14 1.13193 -0.00414 0.00000 -0.13902 -0.13930 0.99263 D15 0.02223 0.00031 0.00000 0.01878 0.01905 0.04128 D16 -3.13599 0.00004 0.00000 0.00273 0.00286 -3.13314 D17 3.13318 -0.00024 0.00000 -0.01058 -0.01014 3.12304 D18 -0.02505 -0.00052 0.00000 -0.02663 -0.02633 -0.05138 D19 -1.47827 0.00149 0.00000 0.19857 0.19914 -1.27913 D20 0.09815 0.00048 0.00000 0.04802 0.04684 0.14499 D21 1.82005 0.00386 0.00000 0.09666 0.09634 1.91639 D22 1.69638 0.00202 0.00000 0.23008 0.23024 1.92662 D23 -3.01038 0.00100 0.00000 0.07953 0.07794 -2.93244 D24 -1.28848 0.00439 0.00000 0.12817 0.12744 -1.16104 D25 -0.02067 -0.00038 0.00000 -0.02017 -0.02017 -0.04085 D26 3.11860 -0.00041 0.00000 -0.02268 -0.02280 3.09580 D27 3.13771 -0.00010 0.00000 -0.00384 -0.00357 3.13414 D28 -0.00620 -0.00013 0.00000 -0.00635 -0.00619 -0.01240 D29 -0.00079 0.00003 0.00000 0.00060 0.00046 -0.00032 D30 3.13928 -0.00005 0.00000 -0.00286 -0.00288 3.13640 D31 -3.14006 0.00006 0.00000 0.00309 0.00305 -3.13701 D32 0.00001 -0.00002 0.00000 -0.00037 -0.00029 -0.00029 D33 0.02060 0.00039 0.00000 0.02036 0.02042 0.04102 D34 -3.13567 0.00001 0.00000 0.00299 0.00320 -3.13247 D35 -3.11946 0.00047 0.00000 0.02384 0.02379 -3.09567 D36 0.00745 0.00009 0.00000 0.00647 0.00657 0.01402 D37 0.10932 0.00131 0.00000 0.05904 0.05888 0.16820 D38 -1.79749 -0.00086 0.00000 0.01892 0.01890 -1.77858 D39 1.94150 0.00184 0.00000 0.02239 0.02281 1.96431 D40 -2.01823 0.00126 0.00000 0.05386 0.05395 -1.96428 D41 2.35815 -0.00091 0.00000 0.01374 0.01398 2.37213 D42 -0.18605 0.00178 0.00000 0.01720 0.01788 -0.16817 D43 2.22689 0.00116 0.00000 0.05943 0.05936 2.28625 D44 0.32008 -0.00100 0.00000 0.01931 0.01939 0.33947 D45 -2.22412 0.00169 0.00000 0.02277 0.02329 -2.20082 D46 -0.10667 -0.00119 0.00000 -0.05490 -0.05405 -0.16073 D47 1.74841 0.00008 0.00000 -0.05827 -0.05911 1.68930 D48 -1.90495 -0.00149 0.00000 -0.00580 -0.00671 -1.91165 D49 2.01458 -0.00093 0.00000 -0.04872 -0.04580 1.96878 D50 -2.41353 0.00034 0.00000 -0.05209 -0.05085 -2.46438 D51 0.21631 -0.00123 0.00000 0.00038 0.00155 0.21785 D52 -2.21934 -0.00094 0.00000 -0.05714 -0.05632 -2.27566 D53 -0.36427 0.00033 0.00000 -0.06051 -0.06137 -0.42564 D54 2.26557 -0.00124 0.00000 -0.00804 -0.00898 2.25659 Item Value Threshold Converged? Maximum Force 0.037996 0.000450 NO RMS Force 0.005127 0.000300 NO Maximum Displacement 0.231302 0.001800 NO RMS Displacement 0.067506 0.001200 NO Predicted change in Energy=-2.409650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826588 -0.601515 -0.108311 2 6 0 0.916573 0.819252 -0.111376 3 6 0 2.202027 1.424562 0.016637 4 6 0 3.359767 0.678225 0.094713 5 6 0 3.276905 -0.728755 0.097390 6 6 0 2.041597 -1.339886 0.022437 7 6 0 -0.360009 -1.404667 -0.141675 8 6 0 -0.188480 1.705966 -0.157160 9 1 0 2.257755 2.513979 0.021097 10 1 0 4.331986 1.164889 0.149340 11 1 0 4.186687 -1.324569 0.153884 12 1 0 1.980763 -2.429341 0.033405 13 1 0 -0.796686 -1.712643 -1.077778 14 1 0 -0.773803 1.867013 -1.040058 15 16 0 -2.376020 -0.211056 0.186294 16 8 0 -2.878385 -0.362477 1.503459 17 8 0 -3.049557 -0.288165 -1.061680 18 1 0 -0.437260 2.288978 0.711192 19 1 0 -0.515061 -2.060173 0.706046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423617 0.000000 3 C 2.452026 1.426597 0.000000 4 C 2.845338 2.455924 1.379666 0.000000 5 C 2.462226 2.830385 2.408041 1.409420 0.000000 6 C 1.427772 2.438331 2.769105 2.411549 1.380249 7 C 1.433241 2.564448 3.820161 4.269784 3.706907 8 C 2.521353 1.417569 2.413279 3.702669 4.242825 9 H 3.430931 2.165276 1.090851 2.142392 3.399973 10 H 3.933749 3.442744 2.149829 1.088593 2.168360 11 H 3.447001 3.919180 3.393439 2.167597 1.088984 12 H 2.166368 3.421523 3.860286 3.400349 2.139175 13 H 2.193055 3.206194 4.475721 4.936303 4.352379 14 H 3.085941 2.194909 3.188719 4.448295 4.943687 15 S 3.239745 3.462847 4.864416 5.805038 5.677278 16 O 4.047439 4.290207 5.587014 6.479365 6.324459 17 O 4.003948 4.226066 5.628084 6.584116 6.446835 18 H 3.259424 2.160920 2.862771 4.170370 4.824779 19 H 2.142635 3.317957 4.472274 4.784020 4.064744 6 7 8 9 10 6 C 0.000000 7 C 2.408078 0.000000 8 C 3.779248 3.115398 0.000000 9 H 3.859923 4.715398 2.582388 0.000000 10 H 3.396452 5.357437 4.563039 2.477685 0.000000 11 H 2.149168 4.556996 5.331320 4.298006 2.493699 12 H 1.091207 2.561215 4.673617 4.951090 4.296531 13 H 3.066801 1.077880 3.592261 5.329303 6.007436 14 H 4.397678 3.417925 1.071470 3.276425 5.289303 15 S 4.562504 2.365707 2.928868 5.378195 6.847769 16 O 5.230198 3.183527 3.777790 6.070530 7.493726 17 O 5.310487 3.053957 3.602842 6.098522 7.620046 18 H 4.448344 3.791618 1.075095 2.791051 4.932034 19 H 2.742742 1.082756 3.877575 5.392637 5.848488 11 12 13 14 15 11 H 0.000000 12 H 2.470048 0.000000 13 H 5.147970 3.076135 0.000000 14 H 6.018151 5.215229 3.579928 0.000000 15 S 6.656582 4.891393 2.519313 2.896448 0.000000 16 O 7.256873 5.481268 3.580391 3.983638 1.417823 17 O 7.410462 5.575658 2.665487 3.134377 1.420224 18 H 5.894844 5.344976 4.398019 1.832537 3.206942 19 H 4.790869 2.611105 1.839054 4.305650 2.674424 16 17 18 19 16 O 0.000000 17 O 2.571917 0.000000 18 H 3.690121 4.075393 0.000000 19 H 3.017174 3.562098 4.349850 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 0.818625 -0.601893 -0.161444 2 6 0 1.013239 0.807500 -0.112244 3 6 0 2.336721 1.310649 0.062158 4 6 0 3.434239 0.477905 0.136125 5 6 0 3.247752 -0.918265 0.087166 6 6 0 1.972669 -1.432756 -0.033452 7 6 0 -0.422975 -1.312804 -0.246388 8 6 0 -0.022101 1.775125 -0.147932 9 1 0 2.472567 2.392102 0.106430 10 1 0 4.438277 0.888640 0.226898 11 1 0 4.109628 -1.581783 0.140105 12 1 0 1.831391 -2.514392 -0.062410 13 1 0 -0.860475 -1.555368 -1.201156 14 1 0 -0.574370 2.009273 -1.035750 15 16 0 -2.352151 0.015844 0.084584 16 8 0 -2.893188 -0.142443 1.385525 17 8 0 -3.001909 0.031628 -1.178191 18 1 0 -0.246238 2.345176 0.735603 19 1 0 -0.644591 -1.983392 0.574319 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3071791 0.5244997 0.4742259 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 325.8140041298 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\cheletrophic reaction ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.011095 -0.000414 0.005279 Ang= -1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.804731774536E-01 A.U. after 21 cycles NFock= 20 Conv=0.31D-08 -V/T= 1.0024 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 -0.012701084 -0.011270475 -0.007909479 2 6 -0.013461507 0.011616973 -0.006292270 3 6 0.011470121 0.000219895 0.009452721 4 6 -0.004486984 0.010069877 -0.000120492 5 6 -0.005374252 -0.009229837 -0.000017380 6 6 0.010412473 -0.001253422 0.009377579 7 6 -0.014035644 0.018905358 0.003782845 8 6 -0.011993923 -0.023756244 0.003587566 9 1 -0.000122666 0.000107484 -0.000255333 10 1 0.000196540 -0.000080201 -0.000538121 11 1 0.000229066 0.000026955 -0.000638497 12 1 -0.000078235 -0.000097850 -0.000285717 13 1 -0.002072345 0.004651217 -0.000566808 14 1 -0.004589804 -0.006353105 0.001069143 15 16 0.037732946 0.005351846 -0.003428763 16 8 0.000116035 -0.001228657 0.000775022 17 8 -0.001348049 -0.000361503 -0.000288052 18 1 0.006290964 0.009675003 -0.003863197 19 1 0.003816349 -0.006993315 -0.003840768 ------------------------------------------------------------------- Cartesian Forces: Max 0.037732946 RMS 0.008821273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021610701 RMS 0.004075707 Search for a saddle point. Step number 5 out of a maximum of 114 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 --- -0.06715 -0.01152 0.00372 0.00424 0.00891 Eigenvalues --- 0.01065 0.01143 0.01240 0.01745 0.02182 Eigenvalues --- 0.02202 0.02643 0.02685 0.02783 0.02948 Eigenvalues --- 0.03379 0.03451 0.03547 0.04159 0.04424 Eigenvalues --- 0.04874 0.04982 0.05122 0.06163 0.08662 Eigenvalues --- 0.10586 0.10905 0.11257 0.11266 0.12883 Eigenvalues --- 0.15035 0.15293 0.16442 0.22806 0.25705 Eigenvalues --- 0.25771 0.26201 0.26491 0.27027 0.27150 Eigenvalues --- 0.27764 0.28124 0.38795 0.39918 0.47202 Eigenvalues --- 0.50054 0.51336 0.52490 0.53364 0.54353 Eigenvalues --- 0.68158 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.61241 -0.58066 -0.21632 -0.19622 0.16833 A31 A28 D9 A22 D53 1 0.15868 0.15633 0.14711 0.12293 0.07596 RFO step: Lambda0=4.341531947D-03 Lambda=-3.74700518D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.07872987 RMS(Int)= 0.00746653 Iteration 2 RMS(Cart)= 0.00738428 RMS(Int)= 0.00093570 Iteration 3 RMS(Cart)= 0.00009320 RMS(Int)= 0.00093129 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00093129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69025 0.00661 0.00000 0.00821 0.00788 2.69813 R2 2.69810 0.00690 0.00000 0.04578 0.04574 2.74384 R3 2.70843 -0.00986 0.00000 -0.04830 -0.04845 2.65998 R4 2.69588 0.00762 0.00000 0.04951 0.04947 2.74535 R5 2.67882 -0.00977 0.00000 -0.04387 -0.04400 2.63482 R6 2.60719 -0.00510 0.00000 -0.04154 -0.04149 2.56570 R7 2.06141 0.00010 0.00000 0.00029 0.00029 2.06170 R8 2.66342 0.00810 0.00000 0.04604 0.04614 2.70955 R9 2.05714 0.00011 0.00000 0.00070 0.00070 2.05784 R10 2.60829 -0.00468 0.00000 -0.04009 -0.04005 2.56825 R11 2.05788 0.00014 0.00000 0.00091 0.00091 2.05879 R12 2.06208 0.00010 0.00000 0.00033 0.00033 2.06242 R13 2.03690 0.00000 0.00000 0.00156 0.00156 2.03846 R14 4.47054 -0.02148 0.00000 -0.06133 -0.06122 4.40932 R15 2.04611 0.00068 0.00000 0.00831 0.00831 2.05442 R16 2.02478 0.00067 0.00000 0.00963 0.00963 2.03441 R17 5.53476 -0.02161 0.00000 -0.12376 -0.12360 5.41116 R18 2.03164 0.00067 0.00000 0.01188 0.01188 2.04351 R19 2.67930 0.00081 0.00000 0.00130 0.00130 2.68060 R20 2.68383 0.00091 0.00000 0.00461 0.00461 2.68845 A1 2.05163 -0.00072 0.00000 -0.00452 -0.00447 2.04716 A2 2.22879 -0.00149 0.00000 -0.01215 -0.01356 2.21524 A3 2.00080 0.00215 0.00000 0.01423 0.01482 2.01562 A4 2.07170 -0.00100 0.00000 -0.00709 -0.00699 2.06470 A5 2.18348 -0.00054 0.00000 -0.00047 -0.00185 2.18163 A6 2.02629 0.00149 0.00000 0.00543 0.00605 2.03234 A7 2.13137 -0.00046 0.00000 0.00108 0.00084 2.13221 A8 2.06025 0.00006 0.00000 -0.01626 -0.01619 2.04406 A9 2.09110 0.00039 0.00000 0.01472 0.01478 2.10588 A10 2.08379 0.00130 0.00000 0.00415 0.00408 2.08787 A11 2.10649 -0.00051 0.00000 0.01279 0.01282 2.11931 A12 2.09289 -0.00079 0.00000 -0.01694 -0.01691 2.07598 A13 2.08807 0.00138 0.00000 0.00454 0.00446 2.09253 A14 2.09112 -0.00082 0.00000 -0.01675 -0.01672 2.07440 A15 2.10398 -0.00056 0.00000 0.01220 0.01223 2.11621 A16 2.13840 -0.00054 0.00000 0.00019 -0.00008 2.13832 A17 2.05986 0.00015 0.00000 -0.01565 -0.01561 2.04425 A18 2.08450 0.00037 0.00000 0.01487 0.01491 2.09941 A19 2.11266 0.00042 0.00000 0.03178 0.03089 2.14355 A20 2.00377 -0.00107 0.00000 -0.01628 -0.01706 1.98671 A21 2.02593 -0.00109 0.00000 -0.01708 -0.01701 2.00892 A22 1.49003 -0.00037 0.00000 -0.05543 -0.05476 1.43527 A23 2.03639 -0.00023 0.00000 -0.01063 -0.00956 2.02683 A24 1.64575 0.00343 0.00000 0.06371 0.06440 1.71015 A25 2.14895 0.00058 0.00000 0.02004 0.01743 2.16639 A26 1.74064 -0.00135 0.00000 -0.00439 -0.00480 1.73583 A27 2.08692 -0.00095 0.00000 -0.01654 -0.01905 2.06787 A28 1.35615 -0.00251 0.00000 -0.10986 -0.10844 1.24770 A29 2.04612 0.00027 0.00000 -0.00454 0.00044 2.04656 A30 1.65830 0.00595 0.00000 0.13802 0.13799 1.79629 A31 1.24242 0.00387 0.00000 0.01011 0.00868 1.25111 A32 1.95719 -0.00031 0.00000 0.02666 0.02610 1.98329 A33 1.82857 -0.00166 0.00000 -0.04795 -0.04816 1.78041 A34 2.03027 0.00104 0.00000 0.05613 0.05595 2.08622 A35 1.86158 -0.00165 0.00000 -0.05273 -0.05279 1.80879 A36 2.26855 0.00022 0.00000 0.00411 0.00439 2.27294 D1 -0.00132 0.00034 0.00000 0.00837 0.00837 0.00705 D2 -3.07723 0.00130 0.00000 0.04859 0.04854 -3.02868 D3 3.06902 -0.00071 0.00000 -0.03524 -0.03494 3.03408 D4 -0.00688 0.00026 0.00000 0.00498 0.00523 -0.00165 D5 -0.03951 -0.00088 0.00000 -0.02965 -0.02970 -0.06921 D6 3.13356 -0.00018 0.00000 -0.00809 -0.00834 3.12522 D7 -3.11909 0.00016 0.00000 0.00927 0.00970 -3.10940 D8 0.05397 0.00086 0.00000 0.03084 0.03106 0.08503 D9 1.56120 -0.00312 0.00000 -0.15161 -0.15197 1.40924 D10 -0.18499 -0.00214 0.00000 -0.08649 -0.08586 -0.27084 D11 -2.07947 -0.00513 0.00000 -0.14662 -0.14616 -2.22562 D12 -1.64988 -0.00424 0.00000 -0.19476 -0.19525 -1.84513 D13 2.88711 -0.00325 0.00000 -0.12963 -0.12913 2.75797 D14 0.99263 -0.00625 0.00000 -0.18977 -0.18943 0.80320 D15 0.04128 0.00041 0.00000 0.01777 0.01777 0.05905 D16 -3.13314 -0.00001 0.00000 0.00189 0.00202 -3.13111 D17 3.12304 -0.00054 0.00000 -0.01903 -0.01923 3.10381 D18 -0.05138 -0.00095 0.00000 -0.03491 -0.03497 -0.08635 D19 -1.27913 0.00500 0.00000 0.19309 0.19335 -1.08578 D20 0.14499 0.00119 0.00000 0.06040 0.06044 0.20543 D21 1.91639 0.00714 0.00000 0.21658 0.21553 2.13192 D22 1.92662 0.00603 0.00000 0.23279 0.23329 2.15991 D23 -2.93244 0.00222 0.00000 0.10009 0.10038 -2.83206 D24 -1.16104 0.00817 0.00000 0.25627 0.25547 -0.90558 D25 -0.04085 -0.00068 0.00000 -0.02370 -0.02383 -0.06468 D26 3.09580 -0.00068 0.00000 -0.02472 -0.02481 3.07099 D27 3.13414 -0.00025 0.00000 -0.00698 -0.00696 3.12717 D28 -0.01240 -0.00025 0.00000 -0.00800 -0.00795 -0.02035 D29 -0.00032 0.00010 0.00000 0.00229 0.00227 0.00195 D30 3.13640 -0.00006 0.00000 -0.00173 -0.00165 3.13475 D31 -3.13701 0.00009 0.00000 0.00322 0.00315 -3.13386 D32 -0.00029 -0.00006 0.00000 -0.00080 -0.00077 -0.00106 D33 0.04102 0.00073 0.00000 0.02490 0.02506 0.06608 D34 -3.13247 0.00001 0.00000 0.00251 0.00250 -3.12997 D35 -3.09567 0.00088 0.00000 0.02903 0.02917 -3.06650 D36 0.01402 0.00016 0.00000 0.00664 0.00661 0.02063 D37 0.16820 0.00211 0.00000 0.07729 0.07773 0.24593 D38 -1.77858 -0.00026 0.00000 0.01802 0.01819 -1.76039 D39 1.96431 0.00156 0.00000 0.03648 0.03693 2.00124 D40 -1.96428 0.00204 0.00000 0.07236 0.07169 -1.89258 D41 2.37213 -0.00034 0.00000 0.01309 0.01216 2.38428 D42 -0.16817 0.00149 0.00000 0.03155 0.03089 -0.13728 D43 2.28625 0.00247 0.00000 0.08883 0.08940 2.37565 D44 0.33947 0.00009 0.00000 0.02956 0.02986 0.36933 D45 -2.20082 0.00191 0.00000 0.04802 0.04860 -2.15223 D46 -0.16073 -0.00189 0.00000 -0.07107 -0.07147 -0.23220 D47 1.68930 -0.00085 0.00000 -0.04851 -0.04831 1.64099 D48 -1.91165 -0.00152 0.00000 -0.03694 -0.03710 -1.94875 D49 1.96878 -0.00126 0.00000 -0.05711 -0.05500 1.91378 D50 -2.46438 -0.00022 0.00000 -0.03454 -0.03183 -2.49621 D51 0.21785 -0.00088 0.00000 -0.02297 -0.02062 0.19723 D52 -2.27566 -0.00214 0.00000 -0.08804 -0.09088 -2.36654 D53 -0.42564 -0.00110 0.00000 -0.06547 -0.06771 -0.49335 D54 2.25659 -0.00177 0.00000 -0.05390 -0.05650 2.20009 Item Value Threshold Converged? Maximum Force 0.021611 0.000450 NO RMS Force 0.004076 0.000300 NO Maximum Displacement 0.266425 0.001800 NO RMS Displacement 0.082595 0.001200 NO Predicted change in Energy=-2.298641D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809649 -0.611505 -0.164612 2 6 0 0.893437 0.813822 -0.164509 3 6 0 2.196141 1.427135 0.028780 4 6 0 3.331980 0.691690 0.139999 5 6 0 3.251678 -0.739879 0.146481 6 6 0 2.042490 -1.350947 0.039250 7 6 0 -0.362230 -1.389693 -0.214321 8 6 0 -0.198631 1.679093 -0.216727 9 1 0 2.236415 2.517378 0.035520 10 1 0 4.309438 1.165081 0.219481 11 1 0 4.171527 -1.317694 0.229825 12 1 0 1.972865 -2.440002 0.054385 13 1 0 -0.890049 -1.593625 -1.132705 14 1 0 -0.893267 1.726027 -1.037868 15 16 0 -2.307910 -0.195721 0.268485 16 8 0 -2.780419 -0.389523 1.591874 17 8 0 -3.002535 -0.247531 -0.971993 18 1 0 -0.325680 2.397823 0.581187 19 1 0 -0.449515 -2.142311 0.565324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427787 0.000000 3 C 2.473017 1.452774 0.000000 4 C 2.855391 2.460515 1.357711 0.000000 5 C 2.465110 2.841127 2.413289 1.433834 0.000000 6 C 1.451975 2.459281 2.782348 2.417706 1.359058 7 C 1.407603 2.536662 3.812988 4.254983 3.689548 8 C 2.503235 1.394286 2.420474 3.683401 4.229419 9 H 3.444651 2.178464 1.091007 2.131740 3.413619 10 H 3.943641 3.455415 2.138004 1.088963 2.180151 11 H 3.457818 3.929979 3.387722 2.179571 1.089467 12 H 2.178172 3.435178 3.873662 3.414970 2.129381 13 H 2.188775 3.148654 4.471980 4.966686 4.418042 14 H 3.021019 2.187964 3.281999 4.506655 4.966281 15 S 3.174842 3.384565 4.793495 5.710724 5.587487 16 O 4.002887 4.246191 5.523555 6.374824 6.212737 17 O 3.913705 4.117900 5.552683 6.499596 6.372486 18 H 3.301703 2.133394 2.758073 4.060051 4.778246 19 H 2.112266 3.327897 4.475301 4.744699 3.980085 6 7 8 9 10 6 C 0.000000 7 C 2.418363 0.000000 8 C 3.777472 3.073144 0.000000 9 H 3.873184 4.698997 2.587625 0.000000 10 H 3.391450 5.342240 4.558198 2.481928 0.000000 11 H 2.137808 4.556029 5.317747 4.300022 2.486624 12 H 1.091383 2.574495 4.664316 4.964416 4.299239 13 H 3.167357 1.078707 3.468105 5.295268 6.039331 14 H 4.387097 3.266181 1.076565 3.401957 5.381795 15 S 4.507003 2.333311 2.863462 5.297742 6.755995 16 O 5.157076 3.179673 3.770389 6.003410 7.386902 17 O 5.262358 2.974863 3.484850 6.008860 7.541885 18 H 4.467125 3.870329 1.081379 2.622285 4.809865 19 H 2.667040 1.087152 3.908667 5.404407 5.805694 11 12 13 14 15 11 H 0.000000 12 H 2.474766 0.000000 13 H 5.249016 3.212758 0.000000 14 H 6.043461 5.173348 3.321008 0.000000 15 S 6.575973 4.838148 2.434707 2.720458 0.000000 16 O 7.144665 5.400190 3.527987 3.866838 1.418514 17 O 7.352332 5.533081 2.510059 2.889340 1.422665 18 H 5.844091 5.381950 4.380365 1.842499 3.279252 19 H 4.706016 2.493513 1.838049 4.210841 2.707574 16 17 18 19 16 O 0.000000 17 O 2.577384 0.000000 18 H 3.849225 4.071342 0.000000 19 H 3.091793 3.531493 4.541850 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 0.788622 -0.603258 -0.243960 2 6 0 0.974822 0.810182 -0.165895 3 6 0 2.311866 1.315392 0.094158 4 6 0 3.387886 0.493717 0.196192 5 6 0 3.204512 -0.926533 0.124461 6 6 0 1.958253 -1.440777 -0.047090 7 6 0 -0.434223 -1.289632 -0.365982 8 6 0 -0.049997 1.754931 -0.200973 9 1 0 2.430347 2.397953 0.159889 10 1 0 4.394046 0.889290 0.326586 11 1 0 4.077402 -1.573908 0.201322 12 1 0 1.809934 -2.521114 -0.091699 13 1 0 -0.947296 -1.407041 -1.307566 14 1 0 -0.714252 1.894679 -1.036574 15 16 0 -2.302573 0.017929 0.127873 16 8 0 -2.827688 -0.207942 1.426109 17 8 0 -2.961227 0.080743 -1.131573 18 1 0 -0.149056 2.439367 0.630361 19 1 0 -0.599073 -2.072628 0.369980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2841627 0.5390399 0.4873809 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 327.1454508719 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\cheletrophic reaction ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009729 -0.001601 -0.000624 Ang= -1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.597265342760E-01 A.U. after 19 cycles NFock= 18 Conv=0.24D-08 -V/T= 1.0018 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 -0.009704744 -0.015461216 -0.007513088 2 6 -0.011600925 0.018554108 -0.006606148 3 6 0.001828771 0.002392197 0.009173721 4 6 0.001394159 0.002923888 0.000326268 5 6 0.001022144 -0.003131938 0.000135037 6 6 0.001308575 -0.002408152 0.009478132 7 6 -0.000131938 0.008631447 0.003099563 8 6 -0.002495475 -0.017371642 0.003185961 9 1 -0.000365796 0.000142025 -0.000234332 10 1 0.000366443 -0.000400516 -0.000208557 11 1 0.000385376 0.000359935 -0.000289782 12 1 -0.000315291 -0.000118124 -0.000100008 13 1 -0.003360205 0.005820831 -0.000229424 14 1 -0.004759783 -0.006926449 0.005096098 15 16 0.021358306 0.006244907 -0.000532912 16 8 0.000531069 -0.001149805 0.000315162 17 8 -0.002025385 0.000438155 0.000165857 18 1 0.004548364 0.009608419 -0.008797900 19 1 0.002016336 -0.008148071 -0.006463647 ------------------------------------------------------------------- Cartesian Forces: Max 0.021358306 RMS 0.006587426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013707665 RMS 0.003412904 Search for a saddle point. Step number 6 out of a maximum of 114 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 --- -0.06873 -0.00464 0.00418 0.00868 0.00891 Eigenvalues --- 0.01091 0.01154 0.01244 0.01744 0.02177 Eigenvalues --- 0.02201 0.02643 0.02677 0.02780 0.02954 Eigenvalues --- 0.03375 0.03477 0.03556 0.04163 0.04412 Eigenvalues --- 0.04856 0.05008 0.05116 0.06183 0.08656 Eigenvalues --- 0.10509 0.10904 0.11226 0.11266 0.12605 Eigenvalues --- 0.15022 0.15300 0.16352 0.23081 0.25705 Eigenvalues --- 0.25770 0.26196 0.26491 0.27036 0.27153 Eigenvalues --- 0.27763 0.28122 0.39041 0.39686 0.47162 Eigenvalues --- 0.50055 0.51336 0.52404 0.53365 0.54333 Eigenvalues --- 0.68322 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.59320 -0.57701 -0.22859 -0.20716 0.17953 A31 A28 D9 A22 D24 1 0.15817 0.15771 0.15748 0.12005 -0.08566 RFO step: Lambda0=1.451835082D-04 Lambda=-3.05201381D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.06757183 RMS(Int)= 0.00555581 Iteration 2 RMS(Cart)= 0.00726799 RMS(Int)= 0.00061356 Iteration 3 RMS(Cart)= 0.00001557 RMS(Int)= 0.00061344 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69813 0.01258 0.00000 0.03466 0.03427 2.73240 R2 2.74384 0.00395 0.00000 0.00917 0.00914 2.75297 R3 2.65998 -0.00798 0.00000 -0.03168 -0.03183 2.62815 R4 2.74535 0.00416 0.00000 0.01194 0.01188 2.75722 R5 2.63482 -0.01062 0.00000 -0.02897 -0.02915 2.60567 R6 2.56570 0.00234 0.00000 -0.00025 -0.00023 2.56547 R7 2.06170 0.00013 0.00000 0.00002 0.00002 2.06173 R8 2.70955 0.00446 0.00000 0.01013 0.01023 2.71978 R9 2.05784 0.00014 0.00000 0.00001 0.00001 2.05785 R10 2.56825 0.00220 0.00000 -0.00042 -0.00034 2.56791 R11 2.05879 0.00011 0.00000 -0.00008 -0.00008 2.05871 R12 2.06242 0.00014 0.00000 -0.00006 -0.00006 2.06235 R13 2.03846 0.00074 0.00000 0.00372 0.00372 2.04218 R14 4.40932 -0.00841 0.00000 -0.00477 -0.00482 4.40450 R15 2.05442 0.00084 0.00000 0.00428 0.00428 2.05870 R16 2.03441 -0.00112 0.00000 0.00270 0.00270 2.03711 R17 5.41116 -0.01371 0.00000 -0.24710 -0.24674 5.16442 R18 2.04351 -0.00064 0.00000 0.00603 0.00603 2.04954 R19 2.68060 0.00027 0.00000 0.00140 0.00140 2.68200 R20 2.68845 0.00083 0.00000 0.00446 0.00446 2.69290 A1 2.04716 -0.00062 0.00000 -0.00107 -0.00108 2.04608 A2 2.21524 -0.00049 0.00000 -0.01431 -0.01524 2.20000 A3 2.01562 0.00102 0.00000 0.01374 0.01456 2.03018 A4 2.06470 -0.00121 0.00000 -0.00846 -0.00821 2.05650 A5 2.18163 0.00100 0.00000 0.00335 0.00244 2.18407 A6 2.03234 0.00011 0.00000 0.00306 0.00343 2.03577 A7 2.13221 -0.00020 0.00000 0.00295 0.00279 2.13501 A8 2.04406 -0.00033 0.00000 -0.00417 -0.00410 2.03996 A9 2.10588 0.00053 0.00000 0.00118 0.00128 2.10716 A10 2.08787 0.00118 0.00000 0.00304 0.00299 2.09086 A11 2.11931 -0.00007 0.00000 0.00213 0.00215 2.12147 A12 2.07598 -0.00111 0.00000 -0.00515 -0.00513 2.07085 A13 2.09253 0.00116 0.00000 0.00221 0.00223 2.09477 A14 2.07440 -0.00109 0.00000 -0.00473 -0.00474 2.06966 A15 2.11621 -0.00007 0.00000 0.00253 0.00251 2.11873 A16 2.13832 -0.00036 0.00000 0.00045 0.00030 2.13862 A17 2.04425 -0.00016 0.00000 -0.00329 -0.00321 2.04103 A18 2.09941 0.00050 0.00000 0.00254 0.00259 2.10200 A19 2.14355 0.00046 0.00000 0.01422 0.01346 2.15701 A20 1.98671 -0.00411 0.00000 -0.06074 -0.06083 1.92588 A21 2.00892 0.00055 0.00000 0.01176 0.01240 2.02132 A22 1.43527 0.00050 0.00000 -0.00817 -0.00890 1.42637 A23 2.02683 -0.00109 0.00000 -0.01739 -0.01740 2.00943 A24 1.71015 0.00379 0.00000 0.05060 0.05211 1.76226 A25 2.16639 0.00096 0.00000 0.01979 0.01932 2.18570 A26 1.73583 -0.00179 0.00000 0.00505 0.00377 1.73960 A27 2.06787 -0.00045 0.00000 -0.01171 -0.01368 2.05419 A28 1.24770 -0.00280 0.00000 -0.04379 -0.04217 1.20554 A29 2.04656 -0.00058 0.00000 -0.01180 -0.01068 2.03588 A30 1.79629 0.00587 0.00000 0.09287 0.09271 1.88900 A31 1.25111 0.00415 0.00000 0.03824 0.03733 1.28843 A32 1.98329 -0.00021 0.00000 0.01292 0.01235 1.99564 A33 1.78041 -0.00147 0.00000 -0.01981 -0.01955 1.76087 A34 2.08622 0.00138 0.00000 0.03195 0.03176 2.11798 A35 1.80879 -0.00215 0.00000 -0.03861 -0.03864 1.77015 A36 2.27294 0.00003 0.00000 -0.00563 -0.00556 2.26737 D1 0.00705 0.00047 0.00000 0.00868 0.00916 0.01620 D2 -3.02868 0.00166 0.00000 0.03245 0.03338 -2.99530 D3 3.03408 -0.00051 0.00000 -0.00841 -0.00762 3.02646 D4 -0.00165 0.00067 0.00000 0.01537 0.01660 0.01495 D5 -0.06921 -0.00077 0.00000 -0.01356 -0.01398 -0.08320 D6 3.12522 -0.00033 0.00000 -0.00721 -0.00741 3.11781 D7 -3.10940 0.00019 0.00000 0.00331 0.00301 -3.10639 D8 0.08503 0.00062 0.00000 0.00966 0.00959 0.09462 D9 1.40924 -0.00497 0.00000 -0.11416 -0.11401 1.29523 D10 -0.27084 -0.00298 0.00000 -0.06855 -0.06674 -0.33758 D11 -2.22562 -0.00542 0.00000 -0.10009 -0.09953 -2.32515 D12 -1.84513 -0.00602 0.00000 -0.13178 -0.13151 -1.97665 D13 2.75797 -0.00404 0.00000 -0.08617 -0.08425 2.67373 D14 0.80320 -0.00648 0.00000 -0.11772 -0.11704 0.68616 D15 0.05905 0.00009 0.00000 0.00118 0.00093 0.05997 D16 -3.13111 0.00003 0.00000 0.00018 0.00017 -3.13094 D17 3.10381 -0.00093 0.00000 -0.02047 -0.02121 3.08260 D18 -0.08635 -0.00099 0.00000 -0.02147 -0.02197 -0.10831 D19 -1.08578 0.00648 0.00000 0.09863 0.09890 -0.98688 D20 0.20543 0.00190 0.00000 0.04862 0.04934 0.25477 D21 2.13192 0.00762 0.00000 0.15879 0.15808 2.29000 D22 2.15991 0.00771 0.00000 0.12264 0.12350 2.28341 D23 -2.83206 0.00314 0.00000 0.07263 0.07394 -2.75812 D24 -0.90558 0.00886 0.00000 0.18280 0.18268 -0.72290 D25 -0.06468 -0.00048 0.00000 -0.00724 -0.00734 -0.07201 D26 3.07099 -0.00031 0.00000 -0.00365 -0.00355 3.06744 D27 3.12717 -0.00038 0.00000 -0.00607 -0.00641 3.12076 D28 -0.02035 -0.00021 0.00000 -0.00248 -0.00262 -0.02296 D29 0.00195 0.00012 0.00000 0.00229 0.00249 0.00444 D30 3.13475 0.00012 0.00000 0.00344 0.00357 3.13832 D31 -3.13386 -0.00005 0.00000 -0.00123 -0.00122 -3.13508 D32 -0.00106 -0.00005 0.00000 -0.00009 -0.00014 -0.00120 D33 0.06608 0.00055 0.00000 0.00835 0.00845 0.07453 D34 -3.12997 0.00008 0.00000 0.00163 0.00147 -3.12850 D35 -3.06650 0.00055 0.00000 0.00721 0.00738 -3.05912 D36 0.02063 0.00008 0.00000 0.00050 0.00040 0.02104 D37 0.24593 0.00276 0.00000 0.06442 0.06522 0.31115 D38 -1.76039 -0.00016 0.00000 0.01869 0.01897 -1.74142 D39 2.00124 0.00155 0.00000 0.03512 0.03549 2.03673 D40 -1.89258 0.00252 0.00000 0.05964 0.05977 -1.83281 D41 2.38428 -0.00039 0.00000 0.01390 0.01352 2.39780 D42 -0.13728 0.00132 0.00000 0.03033 0.03005 -0.10723 D43 2.37565 0.00390 0.00000 0.08226 0.08260 2.45825 D44 0.36933 0.00098 0.00000 0.03652 0.03635 0.40568 D45 -2.15223 0.00269 0.00000 0.05295 0.05288 -2.09935 D46 -0.23220 -0.00272 0.00000 -0.05970 -0.06057 -0.29278 D47 1.64099 -0.00116 0.00000 -0.03138 -0.03112 1.60987 D48 -1.94875 -0.00260 0.00000 -0.05754 -0.05738 -2.00613 D49 1.91378 -0.00113 0.00000 -0.03948 -0.03974 1.87405 D50 -2.49621 0.00042 0.00000 -0.01116 -0.01028 -2.50649 D51 0.19723 -0.00101 0.00000 -0.03732 -0.03654 0.16069 D52 -2.36654 -0.00356 0.00000 -0.08070 -0.08245 -2.44899 D53 -0.49335 -0.00201 0.00000 -0.05238 -0.05299 -0.54634 D54 2.20009 -0.00345 0.00000 -0.07853 -0.07925 2.12084 Item Value Threshold Converged? Maximum Force 0.013708 0.000450 NO RMS Force 0.003413 0.000300 NO Maximum Displacement 0.244299 0.001800 NO RMS Displacement 0.070638 0.001200 NO Predicted change in Energy=-1.635896D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800986 -0.645639 -0.201783 2 6 0 0.863849 0.798914 -0.198452 3 6 0 2.161823 1.423673 0.033480 4 6 0 3.301363 0.699343 0.174330 5 6 0 3.238226 -0.738480 0.184684 6 6 0 2.041393 -1.367455 0.048562 7 6 0 -0.355623 -1.414378 -0.275987 8 6 0 -0.226791 1.640849 -0.252311 9 1 0 2.189683 2.514294 0.042973 10 1 0 4.272853 1.180086 0.278922 11 1 0 4.165089 -1.300111 0.295756 12 1 0 1.984183 -2.457136 0.067696 13 1 0 -0.932169 -1.541137 -1.181188 14 1 0 -0.978399 1.636247 -1.025054 15 16 0 -2.213461 -0.143546 0.328879 16 8 0 -2.654178 -0.349540 1.662151 17 8 0 -2.952340 -0.149997 -0.889606 18 1 0 -0.275424 2.449547 0.468757 19 1 0 -0.425678 -2.235917 0.436046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445924 0.000000 3 C 2.487826 1.459059 0.000000 4 C 2.863969 2.467864 1.357588 0.000000 5 C 2.469436 2.854477 2.420003 1.439246 0.000000 6 C 1.456811 2.478059 2.793766 2.423839 1.358878 7 C 1.390759 2.528198 3.806290 4.247840 3.685757 8 C 2.507371 1.378859 2.415434 3.676456 4.225934 9 H 3.460284 2.181434 1.091018 2.132401 3.420536 10 H 3.951988 3.463306 2.139164 1.088966 2.181795 11 H 3.463101 3.943137 3.391292 2.181417 1.089423 12 H 2.180389 3.453671 3.885024 3.421943 2.130748 13 H 2.182883 3.109226 4.454021 4.977948 4.461172 14 H 3.008487 2.185927 3.320644 4.542320 4.988258 15 S 3.101708 3.261310 4.656882 5.581006 5.485948 16 O 3.937015 4.142138 5.384303 6.227538 6.087249 17 O 3.847885 3.992671 5.429842 6.400167 6.310587 18 H 3.344915 2.113694 2.679936 3.992907 4.752889 19 H 2.107253 3.357926 4.499980 4.751324 3.966067 6 7 8 9 10 6 C 0.000000 7 C 2.419342 0.000000 8 C 3.779560 3.058035 0.000000 9 H 3.884585 4.691992 2.586397 0.000000 10 H 3.394473 5.334975 4.554263 2.485031 0.000000 11 H 2.139095 4.558156 5.313966 4.303001 2.482594 12 H 1.091350 2.584600 4.667365 4.975737 4.302559 13 H 3.222502 1.080676 3.389013 5.262229 6.052209 14 H 4.392496 3.202385 1.077992 3.456645 5.429925 15 S 4.436249 2.330759 2.732893 5.151071 6.620179 16 O 5.068353 3.189611 3.676822 5.855448 7.227506 17 O 5.224914 2.952648 3.322934 5.865880 7.438951 18 H 4.484831 3.935860 1.084572 2.502447 4.725928 19 H 2.644013 1.089415 3.942424 5.436831 5.811192 11 12 13 14 15 11 H 0.000000 12 H 2.479328 0.000000 13 H 5.312391 3.302102 0.000000 14 H 6.068130 5.169795 3.181554 0.000000 15 S 6.482641 4.800118 2.423895 2.554638 0.000000 16 O 7.019475 5.338413 3.531259 3.738002 1.419253 17 O 7.306548 5.532502 2.470097 2.665606 1.425023 18 H 5.814467 5.416845 4.367973 1.840408 3.240321 19 H 4.687276 2.447867 1.831584 4.175401 2.754209 16 17 18 19 16 O 0.000000 17 O 2.576855 0.000000 18 H 3.862323 3.970977 0.000000 19 H 3.166696 3.534464 4.687986 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 0.767760 -0.632173 -0.299824 2 6 0 0.912119 0.803778 -0.210943 3 6 0 2.234159 1.337540 0.099156 4 6 0 3.325053 0.540993 0.235201 5 6 0 3.180308 -0.888998 0.160355 6 6 0 1.955485 -1.438230 -0.051072 7 6 0 -0.427073 -1.326523 -0.456229 8 6 0 -0.126468 1.709826 -0.251788 9 1 0 2.323340 2.422425 0.172578 10 1 0 4.317789 0.957436 0.399209 11 1 0 4.069288 -1.509262 0.269116 12 1 0 1.836042 -2.522058 -0.096840 13 1 0 -0.976840 -1.368583 -1.385663 14 1 0 -0.848767 1.792380 -1.047739 15 16 0 -2.230616 0.015174 0.159824 16 8 0 -2.730093 -0.238751 1.463789 17 8 0 -2.924239 0.120019 -1.080572 18 1 0 -0.155233 2.478475 0.512834 19 1 0 -0.569152 -2.181008 0.204449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2543599 0.5593747 0.5048692 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 328.6556565728 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\cheletrophic reaction ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002394 -0.002363 -0.004611 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.448259217517E-01 A.U. after 18 cycles NFock= 17 Conv=0.52D-08 -V/T= 1.0013 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 -0.002498113 -0.003187906 -0.004711734 2 6 -0.004495981 0.005224225 -0.004809850 3 6 0.003779770 -0.000652506 0.007808124 4 6 -0.001791289 0.003102937 0.000110064 5 6 -0.001904744 -0.002984435 -0.000264966 6 6 0.003115845 0.000322600 0.008176787 7 6 -0.002631043 0.003128836 0.001894070 8 6 -0.004902976 -0.010783135 0.002575285 9 1 -0.000107612 -0.000014088 -0.000343450 10 1 0.000168004 -0.000319410 -0.000075647 11 1 0.000164015 0.000314391 -0.000092625 12 1 -0.000204633 0.000045890 -0.000006745 13 1 -0.003447151 0.005584218 0.000443585 14 1 -0.002966655 -0.004772336 0.004321738 15 16 0.016885808 0.003766524 0.000244487 16 8 0.000691127 -0.000691607 -0.000020523 17 8 -0.002185310 0.000920739 0.001002433 18 1 0.001276356 0.007538490 -0.009173730 19 1 0.001054582 -0.006543428 -0.007077304 ------------------------------------------------------------------- Cartesian Forces: Max 0.016885808 RMS 0.004376676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010541124 RMS 0.002498232 Search for a saddle point. Step number 7 out of a maximum of 114 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 --- -0.06868 0.00071 0.00427 0.00824 0.01059 Eigenvalues --- 0.01112 0.01235 0.01315 0.01744 0.02197 Eigenvalues --- 0.02205 0.02642 0.02705 0.02794 0.02957 Eigenvalues --- 0.03391 0.03495 0.03572 0.04184 0.04422 Eigenvalues --- 0.04862 0.05032 0.05142 0.06200 0.08719 Eigenvalues --- 0.10468 0.10904 0.11195 0.11263 0.12385 Eigenvalues --- 0.15014 0.15304 0.16295 0.23152 0.25707 Eigenvalues --- 0.25770 0.26192 0.26490 0.27080 0.27144 Eigenvalues --- 0.27770 0.28121 0.39246 0.39513 0.47200 Eigenvalues --- 0.50055 0.51342 0.52337 0.53419 0.54322 Eigenvalues --- 0.68417 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.60097 -0.57373 -0.22586 -0.20601 0.17772 A31 D9 A28 A22 D53 1 0.16582 0.15763 0.15241 0.11647 0.08812 RFO step: Lambda0=1.047459956D-04 Lambda=-2.19693946D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.736 Iteration 1 RMS(Cart)= 0.09033785 RMS(Int)= 0.00579525 Iteration 2 RMS(Cart)= 0.00720603 RMS(Int)= 0.00089649 Iteration 3 RMS(Cart)= 0.00002055 RMS(Int)= 0.00089633 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73240 0.00363 0.00000 0.01099 0.00999 2.74239 R2 2.75297 0.00249 0.00000 0.02321 0.02309 2.77606 R3 2.62815 -0.00108 0.00000 -0.01807 -0.01838 2.60977 R4 2.75722 0.00301 0.00000 0.02723 0.02704 2.78426 R5 2.60567 -0.00256 0.00000 -0.01989 -0.02031 2.58536 R6 2.56547 -0.00177 0.00000 -0.01920 -0.01910 2.54637 R7 2.06173 -0.00002 0.00000 0.00018 0.00018 2.06191 R8 2.71978 0.00206 0.00000 0.02273 0.02307 2.74285 R9 2.05785 0.00000 0.00000 0.00047 0.00047 2.05831 R10 2.56791 -0.00182 0.00000 -0.01902 -0.01878 2.54912 R11 2.05871 -0.00003 0.00000 0.00008 0.00008 2.05879 R12 2.06235 -0.00004 0.00000 0.00002 0.00002 2.06237 R13 2.04218 0.00081 0.00000 0.00543 0.00543 2.04761 R14 4.40450 -0.00627 0.00000 -0.04338 -0.04343 4.36106 R15 2.05870 0.00024 0.00000 0.00296 0.00296 2.06166 R16 2.03711 -0.00101 0.00000 -0.00190 -0.00190 2.03521 R17 5.16442 -0.01054 0.00000 -0.23110 -0.23029 4.93413 R18 2.04954 -0.00054 0.00000 0.00392 0.00392 2.05347 R19 2.68200 -0.00013 0.00000 0.00138 0.00138 2.68338 R20 2.69290 0.00027 0.00000 0.00506 0.00506 2.69796 A1 2.04608 -0.00032 0.00000 0.00094 0.00110 2.04719 A2 2.20000 -0.00013 0.00000 -0.00762 -0.01006 2.18994 A3 2.03018 0.00037 0.00000 0.00526 0.00746 2.03764 A4 2.05650 -0.00100 0.00000 -0.00875 -0.00816 2.04834 A5 2.18407 0.00062 0.00000 0.00545 0.00302 2.18709 A6 2.03577 0.00028 0.00000 0.00127 0.00286 2.03863 A7 2.13501 0.00010 0.00000 0.00273 0.00224 2.13725 A8 2.03996 -0.00023 0.00000 -0.00858 -0.00835 2.03161 A9 2.10716 0.00013 0.00000 0.00593 0.00620 2.11336 A10 2.09086 0.00065 0.00000 0.00349 0.00346 2.09433 A11 2.12147 0.00004 0.00000 0.00739 0.00740 2.12887 A12 2.07085 -0.00069 0.00000 -0.01088 -0.01087 2.05999 A13 2.09477 0.00056 0.00000 0.00179 0.00190 2.09666 A14 2.06966 -0.00064 0.00000 -0.01000 -0.01006 2.05961 A15 2.11873 0.00008 0.00000 0.00823 0.00817 2.12690 A16 2.13862 -0.00002 0.00000 -0.00038 -0.00080 2.13782 A17 2.04103 -0.00021 0.00000 -0.00749 -0.00728 2.03376 A18 2.10200 0.00023 0.00000 0.00781 0.00800 2.11000 A19 2.15701 0.00071 0.00000 0.01780 0.01698 2.17399 A20 1.92588 -0.00378 0.00000 -0.07725 -0.07836 1.84752 A21 2.02132 0.00063 0.00000 0.01324 0.01453 2.03585 A22 1.42637 0.00036 0.00000 -0.00053 -0.00096 1.42542 A23 2.00943 -0.00116 0.00000 -0.02425 -0.02458 1.98485 A24 1.76226 0.00312 0.00000 0.06486 0.06735 1.82961 A25 2.18570 0.00092 0.00000 0.02872 0.02810 2.21381 A26 1.73960 -0.00197 0.00000 -0.02182 -0.02416 1.71544 A27 2.05419 0.00018 0.00000 -0.00127 -0.00129 2.05290 A28 1.20554 -0.00098 0.00000 -0.00963 -0.00715 1.19839 A29 2.03588 -0.00119 0.00000 -0.03301 -0.03310 2.00278 A30 1.88900 0.00395 0.00000 0.07969 0.08008 1.96908 A31 1.28843 0.00343 0.00000 0.04344 0.04112 1.32955 A32 1.99564 0.00025 0.00000 0.02034 0.01937 2.01501 A33 1.76087 -0.00118 0.00000 -0.01782 -0.01704 1.74382 A34 2.11798 0.00138 0.00000 0.04140 0.04093 2.15891 A35 1.77015 -0.00211 0.00000 -0.05005 -0.05002 1.72013 A36 2.26737 -0.00025 0.00000 -0.01297 -0.01290 2.25448 D1 0.01620 0.00032 0.00000 0.00972 0.01038 0.02658 D2 -2.99530 0.00123 0.00000 0.02889 0.03014 -2.96516 D3 3.02646 -0.00044 0.00000 -0.00324 -0.00232 3.02414 D4 0.01495 0.00046 0.00000 0.01593 0.01744 0.03240 D5 -0.08320 -0.00045 0.00000 -0.00754 -0.00817 -0.09137 D6 3.11781 -0.00029 0.00000 -0.00674 -0.00705 3.11076 D7 -3.10639 0.00027 0.00000 0.00510 0.00470 -3.10168 D8 0.09462 0.00043 0.00000 0.00590 0.00583 0.10045 D9 1.29523 -0.00499 0.00000 -0.15066 -0.15063 1.14460 D10 -0.33758 -0.00314 0.00000 -0.10416 -0.10138 -0.43897 D11 -2.32515 -0.00489 0.00000 -0.14132 -0.14041 -2.46556 D12 -1.97665 -0.00580 0.00000 -0.16379 -0.16368 -2.14033 D13 2.67373 -0.00395 0.00000 -0.11729 -0.11444 2.55929 D14 0.68616 -0.00569 0.00000 -0.15445 -0.15346 0.53270 D15 0.05997 -0.00004 0.00000 -0.00690 -0.00720 0.05277 D16 -3.13094 -0.00005 0.00000 -0.00482 -0.00479 -3.13573 D17 3.08260 -0.00083 0.00000 -0.02403 -0.02516 3.05745 D18 -0.10831 -0.00084 0.00000 -0.02195 -0.02274 -0.13106 D19 -0.98688 0.00506 0.00000 0.10950 0.11011 -0.87677 D20 0.25477 0.00244 0.00000 0.08092 0.08134 0.33611 D21 2.29000 0.00601 0.00000 0.16265 0.16209 2.45209 D22 2.28341 0.00604 0.00000 0.12915 0.13051 2.41392 D23 -2.75812 0.00343 0.00000 0.10057 0.10174 -2.65638 D24 -0.72290 0.00699 0.00000 0.18230 0.18249 -0.54040 D25 -0.07201 -0.00021 0.00000 0.00072 0.00057 -0.07144 D26 3.06744 -0.00011 0.00000 0.00348 0.00363 3.07107 D27 3.12076 -0.00019 0.00000 -0.00104 -0.00155 3.11922 D28 -0.02296 -0.00009 0.00000 0.00173 0.00151 -0.02145 D29 0.00444 0.00006 0.00000 0.00164 0.00191 0.00636 D30 3.13832 0.00012 0.00000 0.00390 0.00407 -3.14080 D31 -3.13508 -0.00004 0.00000 -0.00107 -0.00105 -3.13612 D32 -0.00120 0.00001 0.00000 0.00120 0.00111 -0.00009 D33 0.07453 0.00030 0.00000 0.00186 0.00198 0.07651 D34 -3.12850 0.00012 0.00000 0.00052 0.00029 -3.12821 D35 -3.05912 0.00025 0.00000 -0.00038 -0.00017 -3.05930 D36 0.02104 0.00007 0.00000 -0.00173 -0.00187 0.01917 D37 0.31115 0.00317 0.00000 0.10119 0.10222 0.41337 D38 -1.74142 0.00044 0.00000 0.04186 0.04222 -1.69919 D39 2.03673 0.00178 0.00000 0.05973 0.06021 2.09694 D40 -1.83281 0.00253 0.00000 0.08746 0.08773 -1.74509 D41 2.39780 -0.00019 0.00000 0.02814 0.02773 2.42554 D42 -0.10723 0.00114 0.00000 0.04601 0.04572 -0.06151 D43 2.45825 0.00389 0.00000 0.11701 0.11724 2.57549 D44 0.40568 0.00117 0.00000 0.05768 0.05725 0.46293 D45 -2.09935 0.00250 0.00000 0.07555 0.07523 -2.02412 D46 -0.29278 -0.00320 0.00000 -0.09722 -0.09867 -0.39144 D47 1.60987 -0.00117 0.00000 -0.05369 -0.05381 1.55607 D48 -2.00613 -0.00307 0.00000 -0.09871 -0.09887 -2.10500 D49 1.87405 -0.00148 0.00000 -0.05835 -0.05914 1.81491 D50 -2.50649 0.00055 0.00000 -0.01482 -0.01428 -2.52077 D51 0.16069 -0.00135 0.00000 -0.05985 -0.05934 0.10135 D52 -2.44899 -0.00407 0.00000 -0.11839 -0.11929 -2.56828 D53 -0.54634 -0.00204 0.00000 -0.07485 -0.07443 -0.62077 D54 2.12084 -0.00394 0.00000 -0.11988 -0.11949 2.00135 Item Value Threshold Converged? Maximum Force 0.010541 0.000450 NO RMS Force 0.002498 0.000300 NO Maximum Displacement 0.374968 0.001800 NO RMS Displacement 0.092604 0.001200 NO Predicted change in Energy=-1.482265D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787791 -0.666565 -0.249290 2 6 0 0.833192 0.783924 -0.244251 3 6 0 2.132051 1.419787 0.037631 4 6 0 3.260322 0.707419 0.225362 5 6 0 3.208524 -0.743025 0.241257 6 6 0 2.033526 -1.380627 0.061044 7 6 0 -0.356019 -1.432240 -0.361920 8 6 0 -0.255539 1.609429 -0.314501 9 1 0 2.147138 2.510783 0.043115 10 1 0 4.227818 1.186635 0.369189 11 1 0 4.139923 -1.286533 0.396268 12 1 0 1.978177 -2.470360 0.083020 13 1 0 -0.989262 -1.465689 -1.240535 14 1 0 -1.057968 1.560383 -1.031164 15 16 0 -2.079273 -0.109800 0.417424 16 8 0 -2.455753 -0.331696 1.768491 17 8 0 -2.898759 -0.060366 -0.750619 18 1 0 -0.249351 2.504946 0.300980 19 1 0 -0.401150 -2.336789 0.246353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451208 0.000000 3 C 2.498444 1.473368 0.000000 4 C 2.868194 2.473328 1.347481 0.000000 5 C 2.471119 2.865221 2.424461 1.451455 0.000000 6 C 1.469029 2.493850 2.802244 2.427337 1.348938 7 C 1.381031 2.517827 3.805810 4.242754 3.680327 8 C 2.504584 1.368112 2.420857 3.669653 4.224055 9 H 3.468265 2.188852 1.091114 2.127091 3.428274 10 H 3.956090 3.473035 2.134603 1.089212 2.186073 11 H 3.469566 3.953673 3.388855 2.186035 1.089465 12 H 2.186578 3.465323 3.893453 3.429641 2.126612 13 H 2.186112 3.061810 4.438724 4.993017 4.509917 14 H 2.996240 2.190572 3.367241 4.577558 5.012754 15 S 2.995756 3.117533 4.496569 5.405184 5.328490 16 O 3.834601 4.014088 5.206872 6.011200 5.880958 17 O 3.769544 3.859624 5.302946 6.283018 6.224849 18 H 3.381855 2.105016 2.630209 3.943936 4.744448 19 H 2.109240 3.391629 4.535696 4.761725 3.945866 6 7 8 9 10 6 C 0.000000 7 C 2.427239 0.000000 8 C 3.784348 3.043697 0.000000 9 H 3.893110 4.687993 2.590982 0.000000 10 H 3.391269 5.329596 4.554853 2.487754 0.000000 11 H 2.134979 4.561751 5.311485 4.302966 2.474877 12 H 1.091359 2.593094 4.668211 4.984167 4.303067 13 H 3.292201 1.083550 3.294274 5.224662 6.069922 14 H 4.404520 3.145856 1.076988 3.511416 5.480896 15 S 4.319390 2.307776 2.611028 4.986995 6.439136 16 O 4.916224 3.187277 3.598300 5.678311 6.995249 17 O 5.170041 2.915244 3.156743 5.718558 7.321003 18 H 4.512957 3.994026 1.086649 2.410330 4.667724 19 H 2.622257 1.090982 3.988533 5.480332 5.818673 11 12 13 14 15 11 H 0.000000 12 H 2.484495 0.000000 13 H 5.386999 3.401008 0.000000 14 H 6.095947 5.167831 3.034085 0.000000 15 S 6.329577 4.706057 2.403204 2.435361 0.000000 16 O 6.804238 5.203310 3.534230 3.656752 1.419985 17 O 7.236151 5.503411 2.420977 2.468612 1.427699 18 H 5.800873 5.455553 4.323156 1.822270 3.193598 19 H 4.663352 2.388664 1.820859 4.153482 2.793715 16 17 18 19 16 O 0.000000 17 O 2.572118 0.000000 18 H 3.881795 3.834847 0.000000 19 H 3.249416 3.523366 4.844423 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 0.733986 -0.642059 -0.379202 2 6 0 0.843999 0.800882 -0.270459 3 6 0 2.156086 1.353278 0.109143 4 6 0 3.241794 0.576694 0.293160 5 6 0 3.124460 -0.867324 0.205019 6 6 0 1.931353 -1.434303 -0.068225 7 6 0 -0.436758 -1.342765 -0.592782 8 6 0 -0.202447 1.680309 -0.327799 9 1 0 2.219735 2.439391 0.191831 10 1 0 4.222357 0.998229 0.510389 11 1 0 4.022716 -1.464000 0.360092 12 1 0 1.826350 -2.519107 -0.125130 13 1 0 -1.030866 -1.285930 -1.497152 14 1 0 -0.973356 1.718636 -1.078888 15 16 0 -2.132269 0.004231 0.205136 16 8 0 -2.578451 -0.291061 1.520462 17 8 0 -2.895570 0.172296 -0.989623 18 1 0 -0.183758 2.530443 0.348757 19 1 0 -0.549539 -2.283505 -0.051920 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2035081 0.5878955 0.5300132 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 330.6529519194 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\cheletrophic reaction ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.006613 -0.004473 -0.003961 Ang= -1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.308336394322E-01 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 1.0009 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 0.004693995 -0.001614901 -0.001248241 2 6 0.006161073 0.000821973 -0.001312937 3 6 -0.007675062 0.000806943 0.003444930 4 6 0.004159565 -0.005934592 0.001096201 5 6 0.004463020 0.005398594 0.000547484 6 6 -0.007566877 -0.000277886 0.003770978 7 6 -0.003615146 0.000582365 0.000951931 8 6 -0.006647162 -0.004818733 0.003222570 9 1 -0.000155855 -0.000072657 -0.000315612 10 1 0.000089437 -0.000272881 0.000091036 11 1 0.000078508 0.000280316 0.000155452 12 1 -0.000250260 0.000089915 0.000102915 13 1 -0.001747144 0.004409631 0.000288006 14 1 -0.001209050 -0.002722999 0.000569719 15 16 0.011998198 0.001595654 0.001130182 16 8 0.001002973 -0.000317271 0.000226669 17 8 -0.003161523 0.000942800 0.001363592 18 1 -0.000634582 0.005135806 -0.007611402 19 1 0.000015892 -0.004032077 -0.006473472 ------------------------------------------------------------------- Cartesian Forces: Max 0.011998198 RMS 0.003606715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006348186 RMS 0.002062433 Search for a saddle point. Step number 8 out of a maximum of 114 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 --- -0.06833 0.00014 0.00426 0.00739 0.01074 Eigenvalues --- 0.01124 0.01241 0.01501 0.01743 0.02202 Eigenvalues --- 0.02241 0.02642 0.02708 0.02795 0.02962 Eigenvalues --- 0.03391 0.03503 0.03569 0.04200 0.04418 Eigenvalues --- 0.04875 0.05048 0.05156 0.06224 0.08779 Eigenvalues --- 0.10412 0.10904 0.11126 0.11268 0.12099 Eigenvalues --- 0.15008 0.15296 0.16246 0.23419 0.25706 Eigenvalues --- 0.25770 0.26188 0.26503 0.27077 0.27128 Eigenvalues --- 0.27773 0.28121 0.39031 0.39520 0.47148 Eigenvalues --- 0.50055 0.51342 0.52253 0.53416 0.54317 Eigenvalues --- 0.68379 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.61656 -0.57285 -0.21878 -0.20191 0.17648 D12 D9 A28 A22 D53 1 0.16859 0.15128 0.14669 0.11104 0.08724 RFO step: Lambda0=2.048718200D-04 Lambda=-1.68693575D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.935 Iteration 1 RMS(Cart)= 0.13190232 RMS(Int)= 0.00842999 Iteration 2 RMS(Cart)= 0.01092676 RMS(Int)= 0.00208923 Iteration 3 RMS(Cart)= 0.00004901 RMS(Int)= 0.00208896 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00208896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74239 0.00069 0.00000 0.02620 0.02447 2.76685 R2 2.77606 -0.00285 0.00000 -0.01829 -0.01853 2.75753 R3 2.60977 0.00169 0.00000 -0.00728 -0.00725 2.60252 R4 2.78426 -0.00296 0.00000 -0.01690 -0.01738 2.76688 R5 2.58536 0.00348 0.00000 0.00662 0.00560 2.59096 R6 2.54637 0.00522 0.00000 0.02885 0.02907 2.57544 R7 2.06191 -0.00008 0.00000 -0.00072 -0.00072 2.06119 R8 2.74285 -0.00367 0.00000 -0.01723 -0.01645 2.72640 R9 2.05831 -0.00003 0.00000 -0.00053 -0.00053 2.05778 R10 2.54912 0.00484 0.00000 0.02766 0.02821 2.57734 R11 2.05879 -0.00005 0.00000 -0.00091 -0.00091 2.05788 R12 2.06237 -0.00008 0.00000 -0.00076 -0.00076 2.06161 R13 2.04761 0.00065 0.00000 0.00354 0.00354 2.05115 R14 4.36106 -0.00363 0.00000 0.03527 0.03459 4.39565 R15 2.06166 -0.00027 0.00000 -0.00154 -0.00154 2.06012 R16 2.03521 0.00065 0.00000 0.00404 0.00404 2.03925 R17 4.93413 -0.00635 0.00000 -0.21443 -0.21269 4.72144 R18 2.05347 -0.00008 0.00000 0.00448 0.00448 2.05795 R19 2.68338 0.00000 0.00000 0.00245 0.00245 2.68583 R20 2.69796 0.00073 0.00000 0.00772 0.00772 2.70568 A1 2.04719 0.00048 0.00000 0.00431 0.00436 2.05155 A2 2.18994 -0.00026 0.00000 -0.02017 -0.02492 2.16502 A3 2.03764 -0.00030 0.00000 0.01462 0.01922 2.05686 A4 2.04834 0.00017 0.00000 -0.00355 -0.00206 2.04628 A5 2.18709 0.00003 0.00000 -0.00572 -0.01139 2.17570 A6 2.03863 -0.00028 0.00000 0.00804 0.01193 2.05056 A7 2.13725 0.00008 0.00000 0.00103 -0.00016 2.13709 A8 2.03161 -0.00026 0.00000 0.00809 0.00864 2.04024 A9 2.11336 0.00019 0.00000 -0.00873 -0.00811 2.10525 A10 2.09433 -0.00034 0.00000 0.00130 0.00126 2.09559 A11 2.12887 0.00047 0.00000 -0.00667 -0.00665 2.12222 A12 2.05999 -0.00013 0.00000 0.00536 0.00538 2.06537 A13 2.09666 -0.00045 0.00000 -0.00079 -0.00047 2.09619 A14 2.05961 -0.00007 0.00000 0.00612 0.00595 2.06556 A15 2.12690 0.00053 0.00000 -0.00530 -0.00547 2.12143 A16 2.13782 0.00006 0.00000 -0.00129 -0.00213 2.13568 A17 2.03376 -0.00027 0.00000 0.00807 0.00846 2.04222 A18 2.11000 0.00021 0.00000 -0.00622 -0.00585 2.10415 A19 2.17399 0.00057 0.00000 0.02028 0.02085 2.19484 A20 1.84752 -0.00279 0.00000 -0.09858 -0.10301 1.74451 A21 2.03585 0.00031 0.00000 0.01912 0.01993 2.05578 A22 1.42542 0.00101 0.00000 0.02968 0.02887 1.45428 A23 1.98485 -0.00086 0.00000 -0.02611 -0.02725 1.95760 A24 1.82961 0.00196 0.00000 0.04551 0.05149 1.88110 A25 2.21381 0.00055 0.00000 0.03756 0.03701 2.25082 A26 1.71544 -0.00222 0.00000 -0.03153 -0.03851 1.67693 A27 2.05290 0.00039 0.00000 -0.00054 0.00126 2.05416 A28 1.19839 0.00142 0.00000 0.07102 0.07431 1.27270 A29 2.00278 -0.00116 0.00000 -0.05040 -0.05386 1.94892 A30 1.96908 0.00235 0.00000 0.04691 0.04933 2.01841 A31 1.32955 0.00262 0.00000 0.02663 0.01913 1.34868 A32 2.01501 0.00039 0.00000 0.02907 0.03041 2.04541 A33 1.74382 -0.00054 0.00000 0.00173 0.00253 1.74635 A34 2.15891 0.00112 0.00000 0.03820 0.03954 2.19845 A35 1.72013 -0.00158 0.00000 -0.04022 -0.04040 1.67974 A36 2.25448 -0.00069 0.00000 -0.03000 -0.03087 2.22361 D1 0.02658 0.00018 0.00000 0.00996 0.01139 0.03797 D2 -2.96516 0.00086 0.00000 0.01932 0.02219 -2.94297 D3 3.02414 -0.00054 0.00000 0.00086 0.00224 3.02638 D4 0.03240 0.00013 0.00000 0.01022 0.01304 0.04544 D5 -0.09137 -0.00016 0.00000 0.00240 0.00099 -0.09038 D6 3.11076 -0.00034 0.00000 -0.00789 -0.00866 3.10211 D7 -3.10168 0.00050 0.00000 0.01356 0.01320 -3.08849 D8 0.10045 0.00033 0.00000 0.00327 0.00355 0.10400 D9 1.14460 -0.00348 0.00000 -0.18066 -0.18019 0.96440 D10 -0.43897 -0.00298 0.00000 -0.15540 -0.14834 -0.58731 D11 -2.46556 -0.00366 0.00000 -0.15432 -0.15137 -2.61694 D12 -2.14033 -0.00415 0.00000 -0.19046 -0.19048 -2.33081 D13 2.55929 -0.00365 0.00000 -0.16520 -0.15863 2.40067 D14 0.53270 -0.00433 0.00000 -0.16412 -0.16166 0.37104 D15 0.05277 -0.00011 0.00000 -0.01724 -0.01769 0.03509 D16 -3.13573 0.00000 0.00000 -0.00824 -0.00794 3.13951 D17 3.05745 -0.00070 0.00000 -0.02690 -0.02964 3.02781 D18 -0.13106 -0.00059 0.00000 -0.01789 -0.01989 -0.15095 D19 -0.87677 0.00265 0.00000 0.08567 0.08658 -0.79019 D20 0.33611 0.00271 0.00000 0.14667 0.14639 0.48250 D21 2.45209 0.00424 0.00000 0.18200 0.18058 2.63267 D22 2.41392 0.00329 0.00000 0.09587 0.09848 2.51241 D23 -2.65638 0.00335 0.00000 0.15687 0.15830 -2.49808 D24 -0.54040 0.00488 0.00000 0.19219 0.19249 -0.34791 D25 -0.07144 0.00004 0.00000 0.01167 0.01119 -0.06025 D26 3.07107 0.00012 0.00000 0.01553 0.01574 3.08681 D27 3.11922 -0.00007 0.00000 0.00180 0.00064 3.11986 D28 -0.02145 0.00001 0.00000 0.00566 0.00519 -0.01627 D29 0.00636 0.00002 0.00000 0.00144 0.00202 0.00838 D30 -3.14080 0.00015 0.00000 0.00708 0.00760 -3.13319 D31 -3.13612 -0.00006 0.00000 -0.00227 -0.00238 -3.13850 D32 -0.00009 0.00007 0.00000 0.00337 0.00320 0.00311 D33 0.07651 0.00003 0.00000 -0.00861 -0.00815 0.06836 D34 -3.12821 0.00020 0.00000 0.00261 0.00232 -3.12589 D35 -3.05930 -0.00011 0.00000 -0.01450 -0.01396 -3.07325 D36 0.01917 0.00006 0.00000 -0.00329 -0.00349 0.01568 D37 0.41337 0.00349 0.00000 0.16614 0.16738 0.58075 D38 -1.69919 0.00119 0.00000 0.11301 0.11377 -1.58542 D39 2.09694 0.00236 0.00000 0.12784 0.12781 2.22475 D40 -1.74509 0.00269 0.00000 0.13913 0.14028 -1.60481 D41 2.42554 0.00039 0.00000 0.08600 0.08667 2.51221 D42 -0.06151 0.00156 0.00000 0.10083 0.10071 0.03920 D43 2.57549 0.00345 0.00000 0.16169 0.16241 2.73790 D44 0.46293 0.00115 0.00000 0.10856 0.10880 0.57173 D45 -2.02412 0.00232 0.00000 0.12340 0.12284 -1.90128 D46 -0.39144 -0.00338 0.00000 -0.16492 -0.16574 -0.55718 D47 1.55607 -0.00129 0.00000 -0.11350 -0.11454 1.44153 D48 -2.10500 -0.00348 0.00000 -0.17894 -0.17903 -2.28403 D49 1.81491 -0.00210 0.00000 -0.12009 -0.12127 1.69364 D50 -2.52077 -0.00001 0.00000 -0.06867 -0.07007 -2.59084 D51 0.10135 -0.00221 0.00000 -0.13411 -0.13456 -0.03321 D52 -2.56828 -0.00359 0.00000 -0.16695 -0.16573 -2.73401 D53 -0.62077 -0.00150 0.00000 -0.11552 -0.11454 -0.73531 D54 2.00135 -0.00369 0.00000 -0.18097 -0.17902 1.82232 Item Value Threshold Converged? Maximum Force 0.006348 0.000450 NO RMS Force 0.002062 0.000300 NO Maximum Displacement 0.602149 0.001800 NO RMS Displacement 0.134925 0.001200 NO Predicted change in Energy=-1.435026D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788592 -0.697499 -0.319871 2 6 0 0.813790 0.766383 -0.306909 3 6 0 2.080333 1.411852 0.043856 4 6 0 3.213200 0.702674 0.310454 5 6 0 3.176393 -0.739525 0.325796 6 6 0 2.010418 -1.396868 0.063998 7 6 0 -0.352291 -1.447453 -0.500481 8 6 0 -0.293890 1.566313 -0.420958 9 1 0 2.093295 2.502491 0.049818 10 1 0 4.160002 1.197810 0.520642 11 1 0 4.096092 -1.277887 0.549870 12 1 0 1.970723 -2.486841 0.087970 13 1 0 -1.037940 -1.367362 -1.338103 14 1 0 -1.120234 1.486817 -1.110412 15 16 0 -1.906792 -0.074618 0.552843 16 8 0 -2.137110 -0.297322 1.937543 17 8 0 -2.886846 0.035712 -0.485098 18 1 0 -0.265300 2.542201 0.061524 19 1 0 -0.397049 -2.427261 -0.024628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464156 0.000000 3 C 2.500051 1.464171 0.000000 4 C 2.869933 2.478379 1.362862 0.000000 5 C 2.473913 2.872275 2.430896 1.442750 0.000000 6 C 1.459222 2.499829 2.809662 2.432180 1.363868 7 C 1.377194 2.509638 3.793360 4.241861 3.692628 8 C 2.511341 1.371077 2.424221 3.685175 4.232894 9 H 3.475465 2.185969 1.090733 2.135757 3.429276 10 H 3.957911 3.473918 2.144332 1.088932 2.181448 11 H 3.468840 3.960633 3.399122 2.181615 1.088986 12 H 2.183005 3.475325 3.900482 3.430197 2.136191 13 H 2.195845 3.007513 4.399713 5.007493 4.574204 14 H 3.006628 2.214744 3.403173 4.627352 5.047801 15 S 2.900812 2.974563 4.285537 5.184327 5.131513 16 O 3.716960 3.857051 4.928910 5.680953 5.570151 17 O 3.751499 3.776286 5.181353 6.187753 6.166150 18 H 3.428092 2.110382 2.603843 3.942815 4.762858 19 H 2.117779 3.427123 4.569562 4.789850 3.967459 6 7 8 9 10 6 C 0.000000 7 C 2.429730 0.000000 8 C 3.784899 3.015380 0.000000 9 H 3.900266 4.678224 2.607051 0.000000 10 H 3.400234 5.329249 4.567227 2.489005 0.000000 11 H 2.144822 4.573849 5.320143 4.307262 2.476695 12 H 1.090959 2.612087 4.670710 4.990983 4.307760 13 H 3.355480 1.085422 3.162470 5.167855 6.087171 14 H 4.415412 3.093815 1.079125 3.564337 5.533964 15 S 4.163154 2.326078 2.498479 4.784896 6.198879 16 O 4.682004 3.233008 3.526064 5.412836 6.625455 17 O 5.131957 2.936662 3.011689 5.583273 7.212492 18 H 4.549194 4.029982 1.089020 2.358959 4.647739 19 H 2.620202 1.090167 4.014517 5.523569 5.848518 11 12 13 14 15 11 H 0.000000 12 H 2.488395 0.000000 13 H 5.470899 3.512688 0.000000 14 H 6.132714 5.174949 2.864429 0.000000 15 S 6.122294 4.590212 2.449851 2.413126 0.000000 16 O 6.460646 5.008912 3.617045 3.675218 1.421280 17 O 7.180398 5.503422 2.472789 2.370156 1.431782 18 H 5.818359 5.503796 4.223815 1.793929 3.127880 19 H 4.673266 2.371196 1.805365 4.125764 2.854422 16 17 18 19 16 O 0.000000 17 O 2.557774 0.000000 18 H 3.884072 3.667940 0.000000 19 H 3.378545 3.532330 4.971955 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 0.712841 -0.656109 -0.495021 2 6 0 0.777653 0.800776 -0.364488 3 6 0 2.038548 1.375958 0.107854 4 6 0 3.133618 0.612125 0.381302 5 6 0 3.056145 -0.824978 0.279999 6 6 0 1.890007 -1.422137 -0.099025 7 6 0 -0.435624 -1.352661 -0.799170 8 6 0 -0.298811 1.642387 -0.477481 9 1 0 2.081255 2.461859 0.201096 10 1 0 4.079627 1.058712 0.683624 11 1 0 3.945739 -1.408438 0.512563 12 1 0 1.818870 -2.508836 -0.163945 13 1 0 -1.067996 -1.185752 -1.665419 14 1 0 -1.084758 1.643301 -1.216938 15 16 0 -2.011256 -0.016421 0.269702 16 8 0 -2.329229 -0.338428 1.617011 17 8 0 -2.924705 0.205650 -0.810249 18 1 0 -0.271897 2.576444 0.081786 19 1 0 -0.535528 -2.364506 -0.405911 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1139584 0.6220811 0.5638963 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 332.4897816204 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\cheletrophic reaction ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.004318 -0.008732 -0.006588 Ang= -1.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.182334349755E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-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 0.001242415 0.007164780 -0.000601719 2 6 0.000671783 -0.005618330 -0.001109367 3 6 0.008268027 -0.005805997 0.004760053 4 6 -0.009020663 0.005363881 -0.001763176 5 6 -0.009158115 -0.004996293 -0.001895892 6 6 0.009061904 0.005045300 0.004915021 7 6 -0.003961076 0.001085964 0.001425782 8 6 -0.001577498 -0.002882961 0.003413907 9 1 0.000054900 -0.000333783 -0.000278743 10 1 -0.000241940 -0.000059013 -0.000052090 11 1 -0.000256895 0.000067016 0.000064739 12 1 -0.000005195 0.000341610 0.000009221 13 1 -0.000588648 0.004868655 0.001319478 14 1 0.001132484 -0.003896245 -0.001720613 15 16 0.005601450 -0.000200969 -0.002874093 16 8 0.002549205 -0.000005045 0.000789716 17 8 -0.001739388 -0.000170262 0.002317754 18 1 -0.001474498 0.001864799 -0.004167423 19 1 -0.000558252 -0.001833106 -0.004552555 ------------------------------------------------------------------- Cartesian Forces: Max 0.009158115 RMS 0.003647372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010866368 RMS 0.002107509 Search for a saddle point. Step number 9 out of a maximum of 114 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 --- -0.06778 0.00188 0.00435 0.00654 0.01091 Eigenvalues --- 0.01134 0.01245 0.01516 0.01745 0.02201 Eigenvalues --- 0.02244 0.02642 0.02715 0.02799 0.02963 Eigenvalues --- 0.03386 0.03490 0.03557 0.04209 0.04440 Eigenvalues --- 0.04866 0.05067 0.05172 0.06222 0.08849 Eigenvalues --- 0.10407 0.10890 0.10925 0.11279 0.11771 Eigenvalues --- 0.15005 0.15298 0.16211 0.23714 0.25706 Eigenvalues --- 0.25768 0.26182 0.26514 0.27071 0.27111 Eigenvalues --- 0.27777 0.28122 0.38498 0.39479 0.46927 Eigenvalues --- 0.50056 0.51342 0.52145 0.53408 0.54320 Eigenvalues --- 0.68560 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.62402 -0.56563 -0.21731 -0.20395 0.18183 D12 D9 A28 A22 D53 1 0.16526 0.15154 0.14264 0.10430 0.08677 RFO step: Lambda0=8.309949298D-05 Lambda=-1.27801249D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14051129 RMS(Int)= 0.00833816 Iteration 2 RMS(Cart)= 0.01055609 RMS(Int)= 0.00215886 Iteration 3 RMS(Cart)= 0.00004784 RMS(Int)= 0.00215858 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00215858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76685 -0.00752 0.00000 -0.03904 -0.04079 2.72607 R2 2.75753 0.00024 0.00000 0.03580 0.03531 2.79284 R3 2.60252 0.00107 0.00000 -0.00715 -0.00853 2.59399 R4 2.76688 -0.00046 0.00000 0.03423 0.03392 2.80080 R5 2.59096 -0.00071 0.00000 -0.01664 -0.01626 2.57469 R6 2.57544 -0.01075 0.00000 -0.05286 -0.05232 2.52312 R7 2.06119 -0.00033 0.00000 0.00024 0.00024 2.06143 R8 2.72640 -0.00003 0.00000 0.03851 0.03937 2.76577 R9 2.05778 -0.00025 0.00000 0.00149 0.00149 2.05927 R10 2.57734 -0.01087 0.00000 -0.05283 -0.05249 2.52484 R11 2.05788 -0.00024 0.00000 0.00119 0.00119 2.05908 R12 2.06161 -0.00034 0.00000 0.00003 0.00003 2.06164 R13 2.05115 -0.00029 0.00000 0.00402 0.00402 2.05517 R14 4.39565 -0.00532 0.00000 -0.13719 -0.13587 4.25978 R15 2.06012 -0.00032 0.00000 0.00090 0.00090 2.06102 R16 2.03925 0.00052 0.00000 0.00596 0.00596 2.04521 R17 4.72144 -0.00382 0.00000 -0.06055 -0.06068 4.66076 R18 2.05795 -0.00021 0.00000 -0.00095 -0.00095 2.05700 R19 2.68583 0.00036 0.00000 0.00412 0.00412 2.68995 R20 2.70568 -0.00050 0.00000 0.00391 0.00391 2.70959 A1 2.05155 -0.00029 0.00000 0.00382 0.00511 2.05666 A2 2.16502 -0.00002 0.00000 -0.01755 -0.02396 2.14107 A3 2.05686 0.00026 0.00000 0.01330 0.01820 2.07506 A4 2.04628 -0.00032 0.00000 0.00168 0.00185 2.04813 A5 2.17570 -0.00022 0.00000 -0.02117 -0.02617 2.14953 A6 2.05056 0.00053 0.00000 0.02122 0.02581 2.07637 A7 2.13709 -0.00001 0.00000 -0.00616 -0.00705 2.13004 A8 2.04024 -0.00001 0.00000 -0.01258 -0.01216 2.02809 A9 2.10525 0.00002 0.00000 0.01896 0.01940 2.12464 A10 2.09559 0.00047 0.00000 0.00537 0.00565 2.10124 A11 2.12222 -0.00030 0.00000 0.01313 0.01298 2.13520 A12 2.06537 -0.00017 0.00000 -0.01848 -0.01863 2.04674 A13 2.09619 0.00030 0.00000 0.00408 0.00415 2.10034 A14 2.06556 -0.00009 0.00000 -0.01799 -0.01803 2.04753 A15 2.12143 -0.00021 0.00000 0.01392 0.01388 2.13531 A16 2.13568 -0.00013 0.00000 -0.00682 -0.00804 2.12765 A17 2.04222 0.00005 0.00000 -0.01176 -0.01124 2.03099 A18 2.10415 0.00009 0.00000 0.01933 0.01991 2.12406 A19 2.19484 0.00005 0.00000 0.00340 0.00243 2.19727 A20 1.74451 -0.00093 0.00000 -0.07096 -0.07807 1.66644 A21 2.05578 0.00009 0.00000 0.00942 0.01262 2.06840 A22 1.45428 -0.00021 0.00000 0.02041 0.02222 1.47651 A23 1.95760 0.00006 0.00000 -0.01029 -0.01167 1.94593 A24 1.88110 0.00075 0.00000 0.05234 0.05623 1.93734 A25 2.25082 -0.00077 0.00000 -0.00809 -0.00680 2.24402 A26 1.67693 -0.00081 0.00000 -0.07984 -0.08684 1.59009 A27 2.05416 0.00044 0.00000 0.02677 0.02759 2.08175 A28 1.27270 0.00121 0.00000 0.08764 0.08788 1.36058 A29 1.94892 0.00013 0.00000 -0.02366 -0.02516 1.92376 A30 2.01841 0.00020 0.00000 0.01626 0.02247 2.04088 A31 1.34868 -0.00062 0.00000 -0.00436 -0.01252 1.33616 A32 2.04541 0.00119 0.00000 0.03546 0.03928 2.08469 A33 1.74635 -0.00055 0.00000 -0.00775 -0.00779 1.73855 A34 2.19845 0.00037 0.00000 0.00736 0.00878 2.20723 A35 1.67974 -0.00004 0.00000 0.00410 0.00551 1.68524 A36 2.22361 -0.00050 0.00000 -0.02677 -0.02810 2.19551 D1 0.03797 -0.00017 0.00000 -0.00298 -0.00355 0.03442 D2 -2.94297 -0.00009 0.00000 -0.01806 -0.01755 -2.96052 D3 3.02638 -0.00053 0.00000 -0.00503 -0.00675 3.01963 D4 0.04544 -0.00044 0.00000 -0.02011 -0.02075 0.02469 D5 -0.09038 0.00025 0.00000 0.01928 0.01912 -0.07125 D6 3.10211 -0.00005 0.00000 0.00186 0.00154 3.10364 D7 -3.08849 0.00060 0.00000 0.02393 0.02594 -3.06254 D8 0.10400 0.00030 0.00000 0.00651 0.00836 0.11236 D9 0.96440 -0.00300 0.00000 -0.17590 -0.17610 0.78830 D10 -0.58731 -0.00208 0.00000 -0.15095 -0.14785 -0.73516 D11 -2.61694 -0.00242 0.00000 -0.17119 -0.16908 -2.78601 D12 -2.33081 -0.00340 0.00000 -0.17874 -0.18044 -2.51125 D13 2.40067 -0.00248 0.00000 -0.15379 -0.15219 2.24848 D14 0.37104 -0.00282 0.00000 -0.17402 -0.17342 0.19762 D15 0.03509 -0.00005 0.00000 -0.01555 -0.01457 0.02051 D16 3.13951 -0.00008 0.00000 -0.00858 -0.00798 3.13153 D17 3.02781 -0.00019 0.00000 -0.00544 -0.00599 3.02182 D18 -0.15095 -0.00022 0.00000 0.00153 0.00061 -0.15034 D19 -0.79019 0.00118 0.00000 0.10223 0.10197 -0.68822 D20 0.48250 0.00219 0.00000 0.15176 0.14578 0.62828 D21 2.63267 0.00208 0.00000 0.12861 0.12524 2.75791 D22 2.51241 0.00134 0.00000 0.08877 0.08987 2.60227 D23 -2.49808 0.00234 0.00000 0.13830 0.13367 -2.36441 D24 -0.34791 0.00223 0.00000 0.11515 0.11313 -0.23478 D25 -0.06025 0.00012 0.00000 0.01818 0.01766 -0.04259 D26 3.08681 0.00004 0.00000 0.01571 0.01538 3.10219 D27 3.11986 0.00015 0.00000 0.01164 0.01139 3.13125 D28 -0.01627 0.00007 0.00000 0.00916 0.00911 -0.00716 D29 0.00838 -0.00006 0.00000 -0.00183 -0.00207 0.00631 D30 -3.13319 0.00001 0.00000 0.00160 0.00189 -3.13130 D31 -3.13850 0.00001 0.00000 0.00066 0.00019 -3.13831 D32 0.00311 0.00009 0.00000 0.00409 0.00415 0.00726 D33 0.06836 -0.00013 0.00000 -0.01741 -0.01686 0.05150 D34 -3.12589 0.00018 0.00000 -0.00030 0.00072 -3.12517 D35 -3.07325 -0.00021 0.00000 -0.02096 -0.02103 -3.09428 D36 0.01568 0.00010 0.00000 -0.00385 -0.00344 0.01224 D37 0.58075 0.00196 0.00000 0.16575 0.16473 0.74547 D38 -1.58542 0.00174 0.00000 0.15683 0.15751 -1.42791 D39 2.22475 0.00194 0.00000 0.17096 0.17020 2.39496 D40 -1.60481 0.00192 0.00000 0.15823 0.15764 -1.44717 D41 2.51221 0.00170 0.00000 0.14931 0.15042 2.66263 D42 0.03920 0.00190 0.00000 0.16343 0.16311 0.20231 D43 2.73790 0.00192 0.00000 0.16301 0.16129 2.89919 D44 0.57173 0.00170 0.00000 0.15409 0.15408 0.72580 D45 -1.90128 0.00190 0.00000 0.16821 0.16676 -1.73452 D46 -0.55718 -0.00245 0.00000 -0.17622 -0.17699 -0.73417 D47 1.44153 -0.00138 0.00000 -0.13473 -0.13611 1.30542 D48 -2.28403 -0.00185 0.00000 -0.16706 -0.16678 -2.45081 D49 1.69364 -0.00315 0.00000 -0.16983 -0.17089 1.52275 D50 -2.59084 -0.00207 0.00000 -0.12834 -0.13001 -2.72084 D51 -0.03321 -0.00254 0.00000 -0.16067 -0.16068 -0.19389 D52 -2.73401 -0.00254 0.00000 -0.16338 -0.16342 -2.89743 D53 -0.73531 -0.00147 0.00000 -0.12189 -0.12253 -0.85784 D54 1.82232 -0.00194 0.00000 -0.15422 -0.15321 1.66911 Item Value Threshold Converged? Maximum Force 0.010866 0.000450 NO RMS Force 0.002108 0.000300 NO Maximum Displacement 0.749355 0.001800 NO RMS Displacement 0.143833 0.001200 NO Predicted change in Energy=-1.128588D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770420 -0.680257 -0.374530 2 6 0 0.799696 0.761935 -0.359080 3 6 0 2.062317 1.412863 0.063721 4 6 0 3.145842 0.707502 0.397084 5 6 0 3.103254 -0.755437 0.405735 6 6 0 1.981196 -1.399953 0.072990 7 6 0 -0.376955 -1.395681 -0.611070 8 6 0 -0.308183 1.531884 -0.549095 9 1 0 2.066839 2.503706 0.059164 10 1 0 4.087334 1.181235 0.673955 11 1 0 4.013153 -1.280434 0.695093 12 1 0 1.920222 -2.489138 0.086445 13 1 0 -1.104212 -1.193838 -1.394087 14 1 0 -1.126558 1.377839 -1.240369 15 16 0 -1.707022 -0.097256 0.664211 16 8 0 -1.740568 -0.300227 2.072726 17 8 0 -2.849526 -0.005778 -0.197326 18 1 0 -0.313667 2.556554 -0.181822 19 1 0 -0.418196 -2.435901 -0.285888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442572 0.000000 3 C 2.498443 1.482120 0.000000 4 C 2.857253 2.465593 1.335175 0.000000 5 C 2.461012 2.862470 2.429413 1.463584 0.000000 6 C 1.477909 2.501276 2.814001 2.429569 1.336090 7 C 1.372680 2.470488 3.780649 4.224909 3.681801 8 C 2.467271 1.362470 2.451322 3.674936 4.216804 9 H 3.465027 2.194162 1.090862 2.122448 3.437481 10 H 3.945427 3.471532 2.127611 1.089718 2.188847 11 H 3.466933 3.950805 3.385003 2.189276 1.089618 12 H 2.192395 3.467499 3.904654 3.437609 2.123024 13 H 2.194882 2.919102 4.352815 4.988622 4.597208 14 H 2.929840 2.206007 3.445403 4.624285 5.015161 15 S 2.748926 2.840594 4.104749 4.926387 4.861972 16 O 3.526833 3.673529 4.629548 5.263108 5.142829 17 O 3.686507 3.732609 5.119267 6.066839 6.030030 18 H 3.418966 2.119352 2.648324 3.965139 4.794773 19 H 2.122016 3.422686 4.592185 4.801022 3.962691 6 7 8 9 10 6 C 0.000000 7 C 2.455367 0.000000 8 C 3.771460 2.929028 0.000000 9 H 3.904623 4.650437 2.637261 0.000000 10 H 3.385189 5.312406 4.575956 2.491846 0.000000 11 H 2.128415 4.581745 5.303874 4.302588 2.462877 12 H 1.090974 2.638029 4.640940 4.995071 4.302694 13 H 3.422651 1.087548 2.962639 5.083240 6.072060 14 H 4.370260 2.941146 1.082278 3.626865 5.557694 15 S 3.955946 2.254180 2.466366 4.623106 5.933734 16 O 4.365761 3.203471 3.504612 5.139340 6.173794 17 O 5.035143 2.866465 2.991082 5.525753 7.091414 18 H 4.580968 3.975980 1.088517 2.393256 4.689633 19 H 2.638004 1.090643 3.978027 5.540233 5.857028 11 12 13 14 15 11 H 0.000000 12 H 2.492344 0.000000 13 H 5.528074 3.607905 0.000000 14 H 6.101562 5.098708 2.576364 0.000000 15 S 5.841341 4.383129 2.408831 2.477957 0.000000 16 O 5.996999 4.705107 3.636246 3.764241 1.423459 17 O 7.036869 5.384989 2.426901 2.443553 1.433851 18 H 5.849173 5.524603 4.019949 1.780641 3.114469 19 H 4.683405 2.368474 1.800401 3.994675 2.834259 16 17 18 19 16 O 0.000000 17 O 2.543545 0.000000 18 H 3.908994 3.605048 0.000000 19 H 3.445698 3.438707 4.994634 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 0.648051 -0.607994 -0.609754 2 6 0 0.724617 0.821628 -0.432738 3 6 0 1.976899 1.370852 0.138945 4 6 0 3.011111 0.589909 0.460235 5 6 0 2.918945 -0.862389 0.303977 6 6 0 1.800950 -1.420737 -0.168748 7 6 0 -0.504074 -1.246167 -0.996528 8 6 0 -0.341404 1.652182 -0.606243 9 1 0 2.018338 2.454665 0.255607 10 1 0 3.947099 0.992044 0.847145 11 1 0 3.789057 -1.452330 0.590582 12 1 0 1.702674 -2.501567 -0.279986 13 1 0 -1.169534 -0.931155 -1.796959 14 1 0 -1.115874 1.607474 -1.360911 15 16 0 -1.872985 -0.040433 0.327714 16 8 0 -2.008489 -0.393320 1.700064 17 8 0 -2.950903 0.190404 -0.589203 18 1 0 -0.337305 2.630378 -0.128767 19 1 0 -0.602108 -2.312949 -0.791913 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0418487 0.6668224 0.6110884 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 335.5142678154 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\cheletrophic reaction ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 -0.015786 -0.013177 -0.000365 Ang= -2.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110536071999E-01 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 0.015041234 -0.009211322 0.000845647 2 6 0.015737556 0.006240102 0.001807055 3 6 -0.023163661 0.006452538 -0.005497497 4 6 0.014907589 -0.017340081 0.004705773 5 6 0.015595368 0.016396098 0.004949922 6 6 -0.022702196 -0.004719164 -0.006263808 7 6 -0.003949162 -0.004456453 0.001963810 8 6 -0.007541849 0.004837103 0.002984847 9 1 -0.000361237 -0.000004007 -0.000081102 10 1 0.000195575 -0.000182778 0.000102872 11 1 0.000188048 0.000173761 0.000190778 12 1 -0.000274146 0.000016471 -0.000189720 13 1 0.001226967 0.002113874 -0.001499926 14 1 0.000674560 -0.004450768 -0.000371632 15 16 -0.006084630 0.003698950 -0.001563370 16 8 0.004430213 -0.000162872 0.000752798 17 8 -0.001751365 0.000336568 0.001577214 18 1 -0.000666739 0.000677895 -0.001920326 19 1 -0.001502125 -0.000415916 -0.002493337 ------------------------------------------------------------------- Cartesian Forces: Max 0.023163661 RMS 0.007396569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018671030 RMS 0.003249438 Search for a saddle point. Step number 10 out of a maximum of 114 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 --- -0.06719 -0.00174 0.00437 0.00879 0.01110 Eigenvalues --- 0.01132 0.01246 0.01593 0.01739 0.02207 Eigenvalues --- 0.02279 0.02641 0.02708 0.02793 0.02964 Eigenvalues --- 0.03374 0.03447 0.03569 0.04214 0.04418 Eigenvalues --- 0.04837 0.05064 0.05205 0.06212 0.09330 Eigenvalues --- 0.10400 0.10509 0.10906 0.11299 0.11599 Eigenvalues --- 0.15006 0.15299 0.16218 0.24669 0.25705 Eigenvalues --- 0.25764 0.26175 0.26596 0.27046 0.27105 Eigenvalues --- 0.27797 0.28123 0.37826 0.39620 0.46665 Eigenvalues --- 0.50056 0.51342 0.52037 0.53411 0.54330 Eigenvalues --- 0.68648 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.62127 -0.56752 -0.21565 -0.20600 0.18355 D12 D9 A28 A22 D53 1 0.16323 0.15248 0.13922 0.09696 0.08649 RFO step: Lambda0=2.496605945D-05 Lambda=-1.30885291D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.09317363 RMS(Int)= 0.00395035 Iteration 2 RMS(Cart)= 0.00459401 RMS(Int)= 0.00113429 Iteration 3 RMS(Cart)= 0.00000600 RMS(Int)= 0.00113428 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72607 0.00597 0.00000 0.03742 0.03732 2.76338 R2 2.79284 -0.00836 0.00000 -0.05750 -0.05743 2.73541 R3 2.59399 0.00670 0.00000 0.01904 0.02026 2.61425 R4 2.80080 -0.00864 0.00000 -0.05830 -0.05852 2.74228 R5 2.57469 0.00790 0.00000 0.03265 0.03151 2.60620 R6 2.52312 0.01867 0.00000 0.06236 0.06226 2.58538 R7 2.06143 -0.00001 0.00000 -0.00202 -0.00202 2.05941 R8 2.76577 -0.00791 0.00000 -0.04768 -0.04754 2.71823 R9 2.05927 0.00012 0.00000 -0.00109 -0.00109 2.05818 R10 2.52484 0.01857 0.00000 0.06186 0.06209 2.58693 R11 2.05908 0.00012 0.00000 -0.00104 -0.00104 2.05804 R12 2.06164 0.00000 0.00000 -0.00214 -0.00214 2.05950 R13 2.05517 0.00065 0.00000 -0.00018 -0.00018 2.05498 R14 4.25978 0.00396 0.00000 0.13942 0.13805 4.39784 R15 2.06102 -0.00029 0.00000 -0.00942 -0.00942 2.05159 R16 2.04521 0.00036 0.00000 0.00550 0.00550 2.05071 R17 4.66076 -0.00149 0.00000 -0.16468 -0.16340 4.49736 R18 2.05700 -0.00001 0.00000 -0.00230 -0.00230 2.05470 R19 2.68995 0.00066 0.00000 0.00225 0.00225 2.69220 R20 2.70959 0.00047 0.00000 0.00021 0.00021 2.70979 A1 2.05666 0.00134 0.00000 0.00716 0.00647 2.06312 A2 2.14107 -0.00246 0.00000 -0.04616 -0.04638 2.09469 A3 2.07506 0.00099 0.00000 0.03818 0.03908 2.11413 A4 2.04813 0.00186 0.00000 0.00717 0.00829 2.05642 A5 2.14953 -0.00162 0.00000 -0.03098 -0.03329 2.11624 A6 2.07637 -0.00036 0.00000 0.02381 0.02490 2.10127 A7 2.13004 -0.00056 0.00000 -0.00764 -0.00817 2.12187 A8 2.02809 -0.00011 0.00000 0.02181 0.02204 2.05013 A9 2.12464 0.00067 0.00000 -0.01386 -0.01361 2.11103 A10 2.10124 -0.00116 0.00000 0.00106 0.00084 2.10208 A11 2.13520 0.00085 0.00000 -0.01751 -0.01741 2.11779 A12 2.04674 0.00031 0.00000 0.01645 0.01655 2.06329 A13 2.10034 -0.00108 0.00000 0.00080 0.00093 2.10127 A14 2.04753 0.00027 0.00000 0.01643 0.01636 2.06389 A15 2.13531 0.00081 0.00000 -0.01724 -0.01730 2.11801 A16 2.12765 -0.00041 0.00000 -0.00744 -0.00744 2.12021 A17 2.03099 -0.00013 0.00000 0.02003 0.02000 2.05099 A18 2.12406 0.00055 0.00000 -0.01222 -0.01227 2.11179 A19 2.19727 -0.00022 0.00000 -0.01126 -0.01107 2.18619 A20 1.66644 0.00096 0.00000 -0.05095 -0.05154 1.61490 A21 2.06840 -0.00034 0.00000 0.02056 0.01989 2.08829 A22 1.47651 -0.00044 0.00000 0.01334 0.01091 1.48742 A23 1.94593 0.00014 0.00000 0.00292 0.00299 1.94892 A24 1.93734 0.00044 0.00000 0.00837 0.01127 1.94860 A25 2.24402 -0.00068 0.00000 -0.02522 -0.02704 2.21697 A26 1.59009 0.00178 0.00000 0.00833 0.00522 1.59531 A27 2.08175 -0.00065 0.00000 -0.00032 0.00082 2.08256 A28 1.36058 -0.00177 0.00000 0.04830 0.05164 1.41222 A29 1.92376 0.00128 0.00000 0.01419 0.01407 1.93783 A30 2.04088 -0.00015 0.00000 -0.02655 -0.02624 2.01463 A31 1.33616 0.00108 0.00000 -0.02089 -0.02491 1.31125 A32 2.08469 -0.00110 0.00000 -0.00520 -0.00539 2.07930 A33 1.73855 0.00064 0.00000 0.04162 0.04247 1.78102 A34 2.20723 -0.00083 0.00000 -0.03715 -0.03575 2.17148 A35 1.68524 -0.00004 0.00000 0.03958 0.03984 1.72508 A36 2.19551 0.00059 0.00000 -0.01021 -0.01089 2.18462 D1 0.03442 0.00015 0.00000 -0.00189 -0.00081 0.03361 D2 -2.96052 0.00115 0.00000 -0.00413 -0.00221 -2.96273 D3 3.01963 -0.00073 0.00000 -0.00443 -0.00313 3.01650 D4 0.02469 0.00027 0.00000 -0.00667 -0.00453 0.02015 D5 -0.07125 -0.00019 0.00000 0.01544 0.01453 -0.05672 D6 3.10364 -0.00035 0.00000 0.00322 0.00274 3.10638 D7 -3.06254 0.00098 0.00000 0.02555 0.02478 -3.03776 D8 0.11236 0.00082 0.00000 0.01333 0.01299 0.12535 D9 0.78830 0.00097 0.00000 -0.06623 -0.06515 0.72315 D10 -0.73516 0.00083 0.00000 -0.04534 -0.04153 -0.77669 D11 -2.78601 -0.00021 0.00000 -0.02970 -0.02823 -2.81425 D12 -2.51125 0.00011 0.00000 -0.07154 -0.07062 -2.58187 D13 2.24848 -0.00003 0.00000 -0.05065 -0.04701 2.20147 D14 0.19762 -0.00107 0.00000 -0.03502 -0.03370 0.16392 D15 0.02051 0.00012 0.00000 -0.01071 -0.01133 0.00918 D16 3.13153 0.00032 0.00000 0.00006 0.00009 3.13162 D17 3.02182 -0.00095 0.00000 -0.01328 -0.01499 3.00683 D18 -0.15034 -0.00075 0.00000 -0.00252 -0.00357 -0.15392 D19 -0.68822 0.00053 0.00000 0.02693 0.02778 -0.66044 D20 0.62828 -0.00017 0.00000 0.10092 0.10175 0.73003 D21 2.75791 0.00060 0.00000 0.07439 0.07396 2.83186 D22 2.60227 0.00137 0.00000 0.02608 0.02782 2.63010 D23 -2.36441 0.00067 0.00000 0.10006 0.10179 -2.26262 D24 -0.23478 0.00144 0.00000 0.07354 0.07400 -0.16078 D25 -0.04259 -0.00015 0.00000 0.01155 0.01133 -0.03127 D26 3.10219 0.00009 0.00000 0.01495 0.01511 3.11729 D27 3.13125 -0.00034 0.00000 -0.00043 -0.00111 3.13014 D28 -0.00716 -0.00011 0.00000 0.00297 0.00267 -0.00449 D29 0.00631 0.00012 0.00000 0.00205 0.00248 0.00879 D30 -3.13130 0.00023 0.00000 0.00416 0.00442 -3.12688 D31 -3.13831 -0.00010 0.00000 -0.00124 -0.00124 -3.13955 D32 0.00726 0.00001 0.00000 0.00086 0.00070 0.00796 D33 0.05150 0.00004 0.00000 -0.01559 -0.01542 0.03608 D34 -3.12517 0.00020 0.00000 -0.00211 -0.00261 -3.12777 D35 -3.09428 -0.00008 0.00000 -0.01773 -0.01734 -3.11162 D36 0.01224 0.00008 0.00000 -0.00424 -0.00453 0.00771 D37 0.74547 0.00133 0.00000 0.09710 0.09799 0.84347 D38 -1.42791 0.00184 0.00000 0.15130 0.15198 -1.27593 D39 2.39496 0.00131 0.00000 0.12565 0.12543 2.52039 D40 -1.44717 0.00163 0.00000 0.10532 0.10580 -1.34137 D41 2.66263 0.00213 0.00000 0.15953 0.15979 2.82242 D42 0.20231 0.00160 0.00000 0.13388 0.13324 0.33555 D43 2.89919 0.00162 0.00000 0.09681 0.09776 2.99695 D44 0.72580 0.00212 0.00000 0.15102 0.15175 0.87755 D45 -1.73452 0.00159 0.00000 0.12537 0.12520 -1.60932 D46 -0.73417 -0.00069 0.00000 -0.09653 -0.09634 -0.83051 D47 1.30542 -0.00139 0.00000 -0.12175 -0.12207 1.18335 D48 -2.45081 -0.00144 0.00000 -0.12887 -0.12864 -2.57946 D49 1.52275 -0.00159 0.00000 -0.13200 -0.13138 1.39138 D50 -2.72084 -0.00229 0.00000 -0.15722 -0.15711 -2.87795 D51 -0.19389 -0.00234 0.00000 -0.16434 -0.16368 -0.35757 D52 -2.89743 -0.00097 0.00000 -0.09166 -0.09113 -2.98856 D53 -0.85784 -0.00168 0.00000 -0.11688 -0.11686 -0.97471 D54 1.66911 -0.00173 0.00000 -0.12400 -0.12344 1.54567 Item Value Threshold Converged? Maximum Force 0.018671 0.000450 NO RMS Force 0.003249 0.000300 NO Maximum Displacement 0.471101 0.001800 NO RMS Displacement 0.093856 0.001200 NO Predicted change in Energy=-8.828013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796482 -0.715677 -0.412898 2 6 0 0.805539 0.746191 -0.377777 3 6 0 2.014527 1.405246 0.080313 4 6 0 3.119353 0.692668 0.458934 5 6 0 3.097732 -0.745559 0.448595 6 6 0 1.974295 -1.418512 0.049801 7 6 0 -0.375015 -1.393825 -0.698403 8 6 0 -0.343990 1.474419 -0.602050 9 1 0 2.018178 2.494934 0.095084 10 1 0 4.032363 1.191674 0.780865 11 1 0 3.992337 -1.276902 0.770189 12 1 0 1.942768 -2.507895 0.050305 13 1 0 -1.095539 -1.108564 -1.461305 14 1 0 -1.130725 1.250417 -1.315142 15 16 0 -1.627470 -0.035105 0.716256 16 8 0 -1.491272 -0.189270 2.125975 17 8 0 -2.873087 0.061959 0.012510 18 1 0 -0.383805 2.515645 -0.291430 19 1 0 -0.467282 -2.442227 -0.431966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462318 0.000000 3 C 2.495036 1.451155 0.000000 4 C 2.852938 2.461033 1.368124 0.000000 5 C 2.457400 2.856984 2.436170 1.438426 0.000000 6 C 1.447519 2.496949 2.824209 2.436314 1.368946 7 C 1.383403 2.464991 3.761795 4.231252 3.714274 8 C 2.476485 1.379142 2.456218 3.705613 4.228192 9 H 3.472551 2.179952 1.089795 2.143161 3.433832 10 H 3.941317 3.457354 2.146636 1.089143 2.176421 11 H 3.453716 3.945429 3.403172 2.176737 1.089066 12 H 2.177286 3.473560 3.913914 3.434375 2.144390 13 H 2.198468 2.868493 4.285830 4.969615 4.622014 14 H 2.897188 2.209529 3.444398 4.639137 4.997453 15 S 2.759296 2.779725 3.967767 4.809179 4.785805 16 O 3.457862 3.524090 4.360945 4.981437 4.917522 17 O 3.775107 3.762020 5.069298 6.042055 6.040939 18 H 3.442278 2.133767 2.668928 4.019753 4.827441 19 H 2.139729 3.433515 4.607044 4.846156 4.045170 6 7 8 9 10 6 C 0.000000 7 C 2.465700 0.000000 8 C 3.764094 2.870030 0.000000 9 H 3.913954 4.634592 2.665949 0.000000 10 H 3.403405 5.319588 4.598354 2.495140 0.000000 11 H 2.147441 4.609143 5.315688 4.310432 2.468924 12 H 1.089839 2.678401 4.638281 5.003598 4.311257 13 H 3.435606 1.087450 2.823995 5.010268 6.050934 14 H 4.315947 2.818418 1.085186 3.667854 5.572627 15 S 3.915443 2.327236 2.379898 4.480815 5.791621 16 O 4.222759 3.267124 3.395031 4.862686 5.850374 17 O 5.068560 2.977427 2.961259 5.463576 7.039309 18 H 4.599420 3.930606 1.087300 2.432970 4.733419 19 H 2.690984 1.085656 3.922276 5.552555 5.909569 11 12 13 14 15 11 H 0.000000 12 H 2.496860 0.000000 13 H 5.558271 3.670749 0.000000 14 H 6.081259 5.043383 2.363767 0.000000 15 S 5.755623 4.393721 2.485365 2.454771 0.000000 16 O 5.752484 4.634336 3.724284 3.747530 1.424649 17 O 7.035671 5.458758 2.588810 2.492171 1.433960 18 H 5.887365 5.546682 3.874283 1.790720 3.011389 19 H 4.763545 2.458707 1.798027 3.854319 2.908383 16 17 18 19 16 O 0.000000 17 O 2.537571 0.000000 18 H 3.793006 3.508487 0.000000 19 H 3.559135 3.500915 4.960567 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 0.671497 -0.672729 -0.636421 2 6 0 0.686945 0.784995 -0.521623 3 6 0 1.864604 1.406574 0.055100 4 6 0 2.935627 0.663848 0.471071 5 6 0 2.906042 -0.771473 0.381357 6 6 0 1.809453 -1.410953 -0.131058 7 6 0 -0.481053 -1.322994 -1.039642 8 6 0 -0.439457 1.535515 -0.786138 9 1 0 1.873832 2.493815 0.129090 10 1 0 3.826679 1.135838 0.882755 11 1 0 3.772494 -1.328101 0.735608 12 1 0 1.771344 -2.498433 -0.191772 13 1 0 -1.144236 -0.990148 -1.834595 14 1 0 -1.175295 1.357840 -1.563701 15 16 0 -1.821863 -0.029751 0.355268 16 8 0 -1.786356 -0.260596 1.760642 17 8 0 -3.014139 0.117194 -0.427757 18 1 0 -0.494745 2.558937 -0.423132 19 1 0 -0.598253 -2.383208 -0.837505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0062544 0.6820919 0.6335150 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 336.2501226133 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\cheletrophic reaction ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999382 0.032493 -0.008832 -0.010136 Ang= 4.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.666702702074E-02 A.U. after 18 cycles NFock= 17 Conv=0.36D-08 -V/T= 1.0002 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 -0.005315647 0.006455550 -0.003809024 2 6 -0.001254081 -0.005029507 -0.004524252 3 6 0.011016805 -0.005303285 0.005307981 4 6 -0.009701593 0.008053906 -0.003122844 5 6 -0.010253268 -0.007886127 -0.003335642 6 6 0.011837196 0.004506067 0.005214313 7 6 0.000675422 0.003001704 0.006398770 8 6 0.000510482 -0.002656000 0.006152450 9 1 0.000265811 -0.000218716 -0.000035771 10 1 -0.000200467 0.000177740 -0.000231251 11 1 -0.000234259 -0.000182772 -0.000201450 12 1 0.000351413 0.000171983 -0.000139118 13 1 0.001397941 0.001850849 0.000967295 14 1 0.002250317 -0.002027566 -0.000875613 15 16 -0.005318977 0.000068486 -0.006597585 16 8 0.004981014 0.000314282 -0.000298335 17 8 0.000733972 -0.000530967 0.001124340 18 1 -0.001156948 -0.000288498 -0.000715722 19 1 -0.000585132 -0.000477130 -0.001278542 ------------------------------------------------------------------- Cartesian Forces: Max 0.011837196 RMS 0.004311698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012413121 RMS 0.002062298 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06694 -0.00059 0.00437 0.00875 0.01116 Eigenvalues --- 0.01146 0.01249 0.01602 0.01733 0.02206 Eigenvalues --- 0.02318 0.02643 0.02717 0.02801 0.02964 Eigenvalues --- 0.03388 0.03439 0.03561 0.04215 0.04438 Eigenvalues --- 0.04853 0.05061 0.05205 0.06253 0.09698 Eigenvalues --- 0.10252 0.10519 0.10905 0.11338 0.11555 Eigenvalues --- 0.14999 0.15310 0.16197 0.25698 0.25735 Eigenvalues --- 0.25898 0.26169 0.26932 0.27032 0.27254 Eigenvalues --- 0.27958 0.28123 0.37455 0.39864 0.46660 Eigenvalues --- 0.50058 0.51345 0.51976 0.53421 0.54334 Eigenvalues --- 0.69232 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.63079 -0.55914 -0.21443 -0.20601 0.17915 D12 D9 A28 A22 D13 1 0.16046 0.15151 0.14239 0.09276 0.08177 RFO step: Lambda0=8.417537939D-05 Lambda=-6.77289425D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.796 Iteration 1 RMS(Cart)= 0.10648216 RMS(Int)= 0.01021573 Iteration 2 RMS(Cart)= 0.01040136 RMS(Int)= 0.00156817 Iteration 3 RMS(Cart)= 0.00012510 RMS(Int)= 0.00156310 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00156310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76338 -0.00651 0.00000 -0.03957 -0.04069 2.72269 R2 2.73541 0.00245 0.00000 0.03342 0.03331 2.76873 R3 2.61425 -0.00326 0.00000 -0.01108 -0.01055 2.60370 R4 2.74228 0.00188 0.00000 0.02601 0.02574 2.76802 R5 2.60620 -0.00214 0.00000 -0.00445 -0.00571 2.60050 R6 2.58538 -0.01206 0.00000 -0.05227 -0.05215 2.53322 R7 2.05941 -0.00022 0.00000 -0.00020 -0.00020 2.05921 R8 2.71823 0.00232 0.00000 0.03259 0.03300 2.75123 R9 2.05818 -0.00015 0.00000 0.00149 0.00149 2.05967 R10 2.58693 -0.01241 0.00000 -0.05328 -0.05298 2.53396 R11 2.05804 -0.00016 0.00000 0.00165 0.00165 2.05969 R12 2.05950 -0.00018 0.00000 0.00010 0.00010 2.05960 R13 2.05498 -0.00112 0.00000 -0.00336 -0.00336 2.05162 R14 4.39784 -0.00437 0.00000 0.06712 0.06679 4.46463 R15 2.05159 0.00020 0.00000 -0.00541 -0.00541 2.04619 R16 2.05071 -0.00064 0.00000 0.00568 0.00568 2.05638 R17 4.49736 -0.00308 0.00000 -0.10060 -0.09939 4.39797 R18 2.05470 -0.00044 0.00000 -0.00628 -0.00628 2.04842 R19 2.69220 0.00015 0.00000 0.00050 0.00050 2.69269 R20 2.70979 -0.00123 0.00000 -0.00794 -0.00794 2.70185 A1 2.06312 -0.00077 0.00000 -0.00261 -0.00303 2.06010 A2 2.09469 0.00120 0.00000 -0.00590 -0.00755 2.08713 A3 2.11413 -0.00050 0.00000 0.00503 0.00690 2.12103 A4 2.05642 -0.00038 0.00000 0.00797 0.00889 2.06531 A5 2.11624 -0.00091 0.00000 -0.03398 -0.03709 2.07915 A6 2.10127 0.00121 0.00000 0.02357 0.02558 2.12684 A7 2.12187 -0.00011 0.00000 -0.00844 -0.00911 2.11276 A8 2.05013 0.00030 0.00000 -0.00811 -0.00778 2.04234 A9 2.11103 -0.00019 0.00000 0.01655 0.01690 2.12793 A10 2.10208 0.00060 0.00000 0.00405 0.00402 2.10611 A11 2.11779 -0.00059 0.00000 0.00942 0.00944 2.12723 A12 2.06329 -0.00001 0.00000 -0.01346 -0.01345 2.04984 A13 2.10127 0.00066 0.00000 0.00544 0.00562 2.10690 A14 2.06389 -0.00002 0.00000 -0.01428 -0.01437 2.04952 A15 2.11801 -0.00064 0.00000 0.00883 0.00874 2.12675 A16 2.12021 0.00000 0.00000 -0.00533 -0.00569 2.11451 A17 2.05099 0.00028 0.00000 -0.00949 -0.00932 2.04167 A18 2.11179 -0.00028 0.00000 0.01497 0.01513 2.12692 A19 2.18619 -0.00084 0.00000 -0.03492 -0.03605 2.15015 A20 1.61490 0.00122 0.00000 -0.03884 -0.03861 1.57629 A21 2.08829 0.00015 0.00000 0.03597 0.03587 2.12415 A22 1.48742 -0.00115 0.00000 -0.02054 -0.02246 1.46495 A23 1.94892 0.00053 0.00000 0.01463 0.01481 1.96373 A24 1.94860 0.00006 0.00000 0.00992 0.01073 1.95933 A25 2.21697 -0.00132 0.00000 -0.05660 -0.05815 2.15883 A26 1.59531 0.00129 0.00000 -0.00657 -0.00788 1.58743 A27 2.08256 0.00042 0.00000 0.03495 0.03580 2.11836 A28 1.41222 -0.00043 0.00000 0.05959 0.06311 1.47533 A29 1.93783 0.00066 0.00000 0.01250 0.01308 1.95091 A30 2.01463 -0.00072 0.00000 -0.04526 -0.04536 1.96928 A31 1.31125 -0.00116 0.00000 -0.03266 -0.03657 1.27467 A32 2.07930 -0.00087 0.00000 -0.05483 -0.06388 2.01542 A33 1.78102 0.00063 0.00000 0.07538 0.07639 1.85741 A34 2.17148 -0.00208 0.00000 -0.12918 -0.13277 2.03871 A35 1.72508 0.00157 0.00000 0.11983 0.12031 1.84540 A36 2.18462 0.00119 0.00000 0.02112 0.02492 2.20954 D1 0.03361 -0.00038 0.00000 -0.02953 -0.02886 0.00475 D2 -2.96273 0.00014 0.00000 -0.01263 -0.01227 -2.97500 D3 3.01650 -0.00095 0.00000 -0.05346 -0.05203 2.96447 D4 0.02015 -0.00043 0.00000 -0.03656 -0.03544 -0.01529 D5 -0.05672 0.00013 0.00000 0.02639 0.02584 -0.03088 D6 3.10638 0.00013 0.00000 0.01850 0.01838 3.12477 D7 -3.03776 0.00054 0.00000 0.05165 0.05088 -2.98688 D8 0.12535 0.00054 0.00000 0.04376 0.04342 0.16877 D9 0.72315 0.00000 0.00000 -0.06912 -0.06846 0.65469 D10 -0.77669 0.00054 0.00000 -0.01678 -0.01645 -0.79314 D11 -2.81425 -0.00038 0.00000 -0.01514 -0.01498 -2.82923 D12 -2.58187 -0.00060 0.00000 -0.09451 -0.09344 -2.67531 D13 2.20147 -0.00006 0.00000 -0.04217 -0.04143 2.16004 D14 0.16392 -0.00098 0.00000 -0.04053 -0.03996 0.12396 D15 0.00918 0.00037 0.00000 0.01584 0.01553 0.02472 D16 3.13162 0.00020 0.00000 0.01583 0.01591 -3.13565 D17 3.00683 -0.00032 0.00000 -0.00590 -0.00701 2.99982 D18 -0.15392 -0.00050 0.00000 -0.00590 -0.00663 -0.16055 D19 -0.66044 -0.00092 0.00000 0.02015 0.02148 -0.63897 D20 0.73003 -0.00033 0.00000 0.09645 0.09813 0.82816 D21 2.83186 -0.00018 0.00000 0.05021 0.05036 2.88222 D22 2.63010 -0.00025 0.00000 0.03893 0.04030 2.67039 D23 -2.26262 0.00034 0.00000 0.11523 0.11695 -2.14566 D24 -0.16078 0.00049 0.00000 0.06899 0.06918 -0.09161 D25 -0.03127 -0.00019 0.00000 0.00233 0.00231 -0.02896 D26 3.11729 -0.00024 0.00000 0.00077 0.00099 3.11828 D27 3.13014 -0.00001 0.00000 0.00262 0.00219 3.13234 D28 -0.00449 -0.00006 0.00000 0.00106 0.00087 -0.00361 D29 0.00879 -0.00008 0.00000 -0.00679 -0.00644 0.00235 D30 -3.12688 -0.00004 0.00000 -0.00552 -0.00535 -3.13224 D31 -3.13955 -0.00004 0.00000 -0.00520 -0.00509 3.13854 D32 0.00796 0.00000 0.00000 -0.00393 -0.00400 0.00396 D33 0.03608 0.00011 0.00000 -0.00808 -0.00804 0.02804 D34 -3.12777 0.00012 0.00000 -0.00022 -0.00053 -3.12830 D35 -3.11162 0.00008 0.00000 -0.00947 -0.00925 -3.12087 D36 0.00771 0.00008 0.00000 -0.00161 -0.00174 0.00597 D37 0.84347 -0.00142 0.00000 0.05512 0.05647 0.89994 D38 -1.27593 0.00156 0.00000 0.22071 0.21854 -1.05739 D39 2.52039 -0.00014 0.00000 0.15659 0.15747 2.67785 D40 -1.34137 -0.00049 0.00000 0.08730 0.08816 -1.25321 D41 2.82242 0.00248 0.00000 0.25289 0.25023 3.07265 D42 0.33555 0.00079 0.00000 0.18878 0.18916 0.52471 D43 2.99695 -0.00062 0.00000 0.07896 0.08044 3.07740 D44 0.87755 0.00236 0.00000 0.24455 0.24252 1.12007 D45 -1.60932 0.00066 0.00000 0.18043 0.18144 -1.42787 D46 -0.83051 0.00081 0.00000 -0.07668 -0.07810 -0.90861 D47 1.18335 -0.00104 0.00000 -0.16784 -0.16394 1.01941 D48 -2.57946 0.00066 0.00000 -0.12253 -0.12292 -2.70237 D49 1.39138 -0.00073 0.00000 -0.13845 -0.13993 1.25145 D50 -2.87795 -0.00258 0.00000 -0.22962 -0.22576 -3.10372 D51 -0.35757 -0.00088 0.00000 -0.18431 -0.18475 -0.54232 D52 -2.98856 -0.00018 0.00000 -0.09770 -0.09972 -3.08828 D53 -0.97471 -0.00203 0.00000 -0.18887 -0.18556 -1.16026 D54 1.54567 -0.00034 0.00000 -0.14356 -0.14454 1.40113 Item Value Threshold Converged? Maximum Force 0.012413 0.000450 NO RMS Force 0.002062 0.000300 NO Maximum Displacement 0.682247 0.001800 NO RMS Displacement 0.112042 0.001200 NO Predicted change in Energy=-5.451039D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795625 -0.709858 -0.464268 2 6 0 0.803417 0.729845 -0.408936 3 6 0 1.990986 1.398502 0.127848 4 6 0 3.057678 0.694326 0.531967 5 6 0 3.049786 -0.760650 0.481018 6 6 0 1.976879 -1.424267 0.026562 7 6 0 -0.374639 -1.372771 -0.763295 8 6 0 -0.359021 1.416680 -0.674852 9 1 0 1.971618 2.487381 0.165081 10 1 0 3.956396 1.178789 0.913477 11 1 0 3.941769 -1.280134 0.830982 12 1 0 1.946096 -2.513165 -0.008325 13 1 0 -1.096294 -1.007513 -1.487505 14 1 0 -1.084314 1.108125 -1.425122 15 16 0 -1.558666 0.011994 0.740795 16 8 0 -1.130243 -0.050551 2.098335 17 8 0 -2.909558 0.053231 0.274317 18 1 0 -0.466817 2.464293 -0.418162 19 1 0 -0.505310 -2.424639 -0.542062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440787 0.000000 3 C 2.494929 1.464773 0.000000 4 C 2.842727 2.443001 1.340525 0.000000 5 C 2.444870 2.838974 2.430581 1.455889 0.000000 6 C 1.465148 2.491360 2.824621 2.431459 1.340913 7 C 1.377820 2.436058 3.751036 4.210866 3.694549 8 C 2.428933 1.376123 2.483383 3.694866 4.206753 9 H 3.464300 2.187035 1.089688 2.128187 3.436855 10 H 3.931366 3.448420 2.127985 1.089931 2.184122 11 H 3.449799 3.927680 3.387483 2.183923 1.089941 12 H 2.187095 3.461694 3.914294 3.437372 2.128121 13 H 2.171398 2.791169 4.234333 4.922398 4.596303 14 H 2.786121 2.176983 3.457385 4.599731 4.921024 15 S 2.741520 2.723349 3.859811 4.671169 4.679989 16 O 3.272703 3.261053 3.965431 4.532883 4.537907 17 O 3.854372 3.835469 5.083949 6.007103 6.018215 18 H 3.416302 2.149858 2.734015 4.056796 4.855439 19 H 2.153824 3.417786 4.614833 4.855549 4.056385 6 7 8 9 10 6 C 0.000000 7 C 2.481162 0.000000 8 C 3.744248 2.790896 0.000000 9 H 3.914104 4.611678 2.698845 0.000000 10 H 3.388363 5.299046 4.604585 2.492359 0.000000 11 H 2.128064 4.602356 5.295010 4.303382 2.460350 12 H 1.089892 2.693750 4.604509 5.003617 4.303667 13 H 3.451156 1.085670 2.660956 4.935322 6.006189 14 H 4.229811 2.663925 1.088192 3.710770 5.557229 15 S 3.882404 2.362580 2.327305 4.349931 5.639782 16 O 3.979139 3.241625 3.230807 4.449732 5.365544 17 O 5.110934 3.088030 3.043871 5.455538 6.986897 18 H 4.614145 3.853657 1.083976 2.507324 4.794851 19 H 2.735935 1.082796 3.846396 5.546455 5.916934 11 12 13 14 15 11 H 0.000000 12 H 2.491488 0.000000 13 H 5.552637 3.702850 0.000000 14 H 6.004606 4.929953 2.116591 0.000000 15 S 5.650887 4.384173 2.493693 2.473400 0.000000 16 O 5.370602 4.468372 3.711492 3.709365 1.424912 17 O 7.002029 5.499422 2.741736 2.707842 1.429759 18 H 5.917493 5.546639 3.686892 1.798461 2.923882 19 H 4.792875 2.510399 1.803156 3.687202 2.948298 16 17 18 19 16 O 0.000000 17 O 2.550250 0.000000 18 H 3.619024 3.501389 0.000000 19 H 3.605347 3.547777 4.890653 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 0.656514 -0.731281 -0.641440 2 6 0 0.643519 0.709432 -0.648210 3 6 0 1.784665 1.417698 -0.063654 4 6 0 2.830337 0.747105 0.440211 5 6 0 2.843121 -0.708681 0.452006 6 6 0 1.810830 -1.406727 -0.043123 7 6 0 -0.483276 -1.423452 -0.988090 8 6 0 -0.506683 1.367165 -1.019878 9 1 0 1.749940 2.506773 -0.075046 10 1 0 3.695825 1.260515 0.858885 11 1 0 3.715903 -1.199641 0.882333 12 1 0 1.795362 -2.496459 -0.032706 13 1 0 -1.159353 -1.099956 -1.773550 14 1 0 -1.176659 1.016368 -1.802332 15 16 0 -1.781241 0.006394 0.373016 16 8 0 -1.443515 0.007899 1.757326 17 8 0 -3.098441 0.007886 -0.183034 18 1 0 -0.643766 2.423038 -0.816550 19 1 0 -0.615909 -2.466780 -0.730558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0050795 0.7069919 0.6629474 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 338.3506171228 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\cheletrophic reaction ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998432 0.053820 -0.013956 -0.006418 Ang= 6.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.506080337067E-02 A.U. after 18 cycles NFock= 17 Conv=0.68D-08 -V/T= 1.0001 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 0.005102649 -0.013124858 0.001423138 2 6 0.006826803 0.010844754 -0.001042089 3 6 -0.016919560 0.006489731 -0.006733316 4 6 0.013498579 -0.011531723 0.005077332 5 6 0.013180601 0.010686552 0.005770176 6 6 -0.016338288 -0.005960147 -0.006644785 7 6 -0.001776733 0.001592011 0.004666640 8 6 -0.003326549 0.002221385 0.003291827 9 1 -0.000414025 0.000303732 -0.000113299 10 1 0.000381480 -0.000232129 0.000192601 11 1 0.000412088 0.000206541 0.000121046 12 1 -0.000309234 -0.000234784 -0.000307342 13 1 -0.000761701 -0.001065930 -0.000482910 14 1 0.000365065 0.000845085 -0.000326643 15 16 -0.004624034 -0.001105907 -0.003817487 16 8 0.002215533 0.000321452 -0.000190487 17 8 0.001578372 -0.000028088 0.000034017 18 1 0.000122986 0.000086492 0.000091321 19 1 0.000785968 -0.000314169 -0.001009739 ------------------------------------------------------------------- Cartesian Forces: Max 0.016919560 RMS 0.005701406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017251422 RMS 0.002696874 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06657 0.00229 0.00477 0.00918 0.01123 Eigenvalues --- 0.01164 0.01250 0.01598 0.01728 0.02204 Eigenvalues --- 0.02316 0.02643 0.02713 0.02799 0.02962 Eigenvalues --- 0.03334 0.03414 0.03562 0.04210 0.04443 Eigenvalues --- 0.04887 0.05051 0.05202 0.06252 0.09721 Eigenvalues --- 0.10103 0.10616 0.10905 0.11358 0.11527 Eigenvalues --- 0.14978 0.15315 0.16108 0.25702 0.25753 Eigenvalues --- 0.26121 0.26164 0.26999 0.27010 0.27529 Eigenvalues --- 0.28123 0.28406 0.37120 0.39899 0.46559 Eigenvalues --- 0.50059 0.51345 0.51894 0.53412 0.54332 Eigenvalues --- 0.69763 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 0.63814 0.55346 0.21196 0.20612 -0.17467 D12 D9 A28 A22 D13 1 -0.15625 -0.14967 -0.14747 -0.08773 -0.08348 RFO step: Lambda0=1.820165061D-04 Lambda=-3.85986248D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03910674 RMS(Int)= 0.00152520 Iteration 2 RMS(Cart)= 0.00141304 RMS(Int)= 0.00055312 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00055312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72269 0.01062 0.00000 0.05999 0.05987 2.78256 R2 2.76873 -0.00367 0.00000 -0.03471 -0.03470 2.73403 R3 2.60370 0.00115 0.00000 -0.00647 -0.00612 2.59758 R4 2.76802 -0.00408 0.00000 -0.03594 -0.03594 2.73208 R5 2.60050 0.00335 0.00000 0.00180 0.00134 2.60183 R6 2.53322 0.01725 0.00000 0.05143 0.05141 2.58464 R7 2.05921 0.00031 0.00000 -0.00036 -0.00036 2.05886 R8 2.75123 -0.00318 0.00000 -0.03349 -0.03351 2.71773 R9 2.05967 0.00028 0.00000 -0.00123 -0.00123 2.05844 R10 2.53396 0.01658 0.00000 0.04957 0.04958 2.58354 R11 2.05969 0.00028 0.00000 -0.00109 -0.00109 2.05860 R12 2.05960 0.00025 0.00000 -0.00072 -0.00072 2.05888 R13 2.05162 0.00047 0.00000 0.00570 0.00570 2.05732 R14 4.46463 -0.00093 0.00000 -0.06581 -0.06587 4.39876 R15 2.04619 0.00000 0.00000 0.00190 0.00190 2.04809 R16 2.05638 -0.00026 0.00000 -0.00117 -0.00117 2.05521 R17 4.39797 0.00021 0.00000 0.13200 0.13220 4.53017 R18 2.04842 0.00009 0.00000 -0.00321 -0.00321 2.04520 R19 2.69269 0.00047 0.00000 -0.00024 -0.00024 2.69246 R20 2.70185 -0.00150 0.00000 -0.00799 -0.00799 2.69387 A1 2.06010 0.00097 0.00000 -0.00121 -0.00140 2.05870 A2 2.08713 -0.00083 0.00000 -0.00743 -0.00705 2.08008 A3 2.12103 -0.00023 0.00000 0.00693 0.00672 2.12775 A4 2.06531 0.00045 0.00000 -0.00559 -0.00557 2.05974 A5 2.07915 -0.00035 0.00000 -0.00594 -0.00664 2.07251 A6 2.12684 -0.00024 0.00000 0.00482 0.00458 2.13143 A7 2.11276 0.00018 0.00000 0.00600 0.00600 2.11876 A8 2.04234 -0.00053 0.00000 0.00797 0.00797 2.05031 A9 2.12793 0.00035 0.00000 -0.01401 -0.01401 2.11391 A10 2.10611 -0.00078 0.00000 -0.00159 -0.00160 2.10450 A11 2.12723 0.00080 0.00000 -0.01032 -0.01031 2.11692 A12 2.04984 -0.00002 0.00000 0.01190 0.01190 2.06174 A13 2.10690 -0.00090 0.00000 -0.00213 -0.00212 2.10478 A14 2.04952 0.00005 0.00000 0.01204 0.01204 2.06155 A15 2.12675 0.00084 0.00000 -0.00992 -0.00993 2.11682 A16 2.11451 0.00006 0.00000 0.00448 0.00452 2.11903 A17 2.04167 -0.00044 0.00000 0.00924 0.00922 2.05089 A18 2.12692 0.00038 0.00000 -0.01375 -0.01377 2.11315 A19 2.15015 0.00086 0.00000 -0.00382 -0.00358 2.14657 A20 1.57629 0.00093 0.00000 0.03748 0.03754 1.61383 A21 2.12415 -0.00096 0.00000 0.00262 0.00091 2.12506 A22 1.46495 -0.00095 0.00000 -0.02349 -0.02330 1.44165 A23 1.96373 -0.00025 0.00000 -0.01411 -0.01395 1.94978 A24 1.95933 0.00132 0.00000 0.02895 0.02827 1.98760 A25 2.15883 -0.00012 0.00000 -0.01479 -0.01505 2.14378 A26 1.58743 0.00010 0.00000 0.00393 0.00421 1.59165 A27 2.11836 -0.00001 0.00000 0.01606 0.01624 2.13460 A28 1.47533 -0.00071 0.00000 -0.02114 -0.02097 1.45436 A29 1.95091 -0.00005 0.00000 0.00167 0.00165 1.95256 A30 1.96928 0.00107 0.00000 0.00292 0.00223 1.97150 A31 1.27467 0.00298 0.00000 -0.00300 -0.00388 1.27079 A32 2.01542 -0.00211 0.00000 -0.05829 -0.06089 1.95454 A33 1.85741 0.00015 0.00000 0.03978 0.03936 1.89677 A34 2.03871 -0.00215 0.00000 -0.09335 -0.09465 1.94406 A35 1.84540 -0.00004 0.00000 0.07598 0.07539 1.92079 A36 2.20954 0.00165 0.00000 0.02851 0.03036 2.23990 D1 0.00475 -0.00020 0.00000 -0.01694 -0.01682 -0.01207 D2 -2.97500 0.00076 0.00000 0.02796 0.02766 -2.94734 D3 2.96447 -0.00073 0.00000 -0.02650 -0.02619 2.93828 D4 -0.01529 0.00023 0.00000 0.01840 0.01829 0.00301 D5 -0.03088 -0.00007 0.00000 0.01011 0.01004 -0.02084 D6 3.12477 -0.00006 0.00000 0.01241 0.01241 3.13717 D7 -2.98688 0.00054 0.00000 0.02146 0.02122 -2.96566 D8 0.16877 0.00055 0.00000 0.02376 0.02358 0.19235 D9 0.65469 0.00107 0.00000 -0.02773 -0.02786 0.62683 D10 -0.79314 0.00166 0.00000 -0.02458 -0.02476 -0.81790 D11 -2.82923 -0.00028 0.00000 -0.08666 -0.08679 -2.91601 D12 -2.67531 0.00065 0.00000 -0.03858 -0.03856 -2.71387 D13 2.16004 0.00124 0.00000 -0.03542 -0.03546 2.12458 D14 0.12396 -0.00070 0.00000 -0.09751 -0.09749 0.02647 D15 0.02472 0.00035 0.00000 0.01470 0.01455 0.03927 D16 -3.13565 0.00038 0.00000 0.01242 0.01230 -3.12335 D17 2.99982 -0.00065 0.00000 -0.03257 -0.03266 2.96716 D18 -0.16055 -0.00062 0.00000 -0.03485 -0.03491 -0.19546 D19 -0.63897 -0.00150 0.00000 -0.02376 -0.02362 -0.66259 D20 0.82816 -0.00229 0.00000 -0.04579 -0.04510 0.78306 D21 2.88222 -0.00092 0.00000 -0.03405 -0.03364 2.84857 D22 2.67039 -0.00058 0.00000 0.02383 0.02382 2.69421 D23 -2.14566 -0.00136 0.00000 0.00181 0.00234 -2.14333 D24 -0.09161 0.00001 0.00000 0.01354 0.01379 -0.07781 D25 -0.02896 -0.00019 0.00000 -0.00474 -0.00477 -0.03373 D26 3.11828 -0.00007 0.00000 -0.00271 -0.00274 3.11554 D27 3.13234 -0.00021 0.00000 -0.00260 -0.00269 3.12965 D28 -0.00361 -0.00009 0.00000 -0.00057 -0.00066 -0.00427 D29 0.00235 -0.00007 0.00000 -0.00280 -0.00281 -0.00046 D30 -3.13224 0.00005 0.00000 -0.00151 -0.00155 -3.13379 D31 3.13854 -0.00018 0.00000 -0.00481 -0.00485 3.13370 D32 0.00396 -0.00006 0.00000 -0.00352 -0.00359 0.00037 D33 0.02804 0.00018 0.00000 -0.00004 -0.00012 0.02792 D34 -3.12830 0.00016 0.00000 -0.00227 -0.00238 -3.13067 D35 -3.12087 0.00005 0.00000 -0.00129 -0.00133 -3.12220 D36 0.00597 0.00003 0.00000 -0.00352 -0.00358 0.00239 D37 0.89994 -0.00019 0.00000 -0.00528 -0.00483 0.89510 D38 -1.05739 0.00076 0.00000 0.09217 0.09087 -0.96652 D39 2.67785 0.00044 0.00000 0.06552 0.06592 2.74377 D40 -1.25321 -0.00100 0.00000 0.00171 0.00235 -1.25086 D41 3.07265 -0.00005 0.00000 0.09917 0.09805 -3.11248 D42 0.52471 -0.00038 0.00000 0.07251 0.07310 0.59781 D43 3.07740 -0.00042 0.00000 0.02489 0.02602 3.10341 D44 1.12007 0.00054 0.00000 0.12234 0.12172 1.24179 D45 -1.42787 0.00021 0.00000 0.09569 0.09677 -1.33111 D46 -0.90861 0.00094 0.00000 0.01356 0.01361 -0.89499 D47 1.01941 0.00012 0.00000 -0.04072 -0.03920 0.98022 D48 -2.70237 0.00012 0.00000 -0.00937 -0.00982 -2.71220 D49 1.25145 0.00084 0.00000 -0.00079 -0.00103 1.25042 D50 -3.10372 0.00003 0.00000 -0.05507 -0.05384 3.12563 D51 -0.54232 0.00002 0.00000 -0.02372 -0.02446 -0.56678 D52 -3.08828 0.00056 0.00000 -0.00756 -0.00775 -3.09603 D53 -1.16026 -0.00026 0.00000 -0.06184 -0.06057 -1.22083 D54 1.40113 -0.00026 0.00000 -0.03049 -0.03119 1.36995 Item Value Threshold Converged? Maximum Force 0.017251 0.000450 NO RMS Force 0.002697 0.000300 NO Maximum Displacement 0.180794 0.001800 NO RMS Displacement 0.039132 0.001200 NO Predicted change in Energy=-2.133078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795299 -0.713785 -0.468945 2 6 0 0.820395 0.758166 -0.438971 3 6 0 1.991517 1.406377 0.107382 4 6 0 3.068067 0.683695 0.542654 5 6 0 3.047314 -0.753851 0.506191 6 6 0 1.951116 -1.422239 0.036400 7 6 0 -0.385160 -1.358298 -0.752830 8 6 0 -0.345001 1.445617 -0.693776 9 1 0 1.993454 2.495345 0.141326 10 1 0 3.959143 1.174733 0.931746 11 1 0 3.923591 -1.289348 0.869636 12 1 0 1.923038 -2.511172 0.014669 13 1 0 -1.113646 -0.974554 -1.465073 14 1 0 -1.067462 1.124880 -1.440761 15 16 0 -1.585401 -0.028131 0.733230 16 8 0 -1.034571 -0.065055 2.046713 17 8 0 -2.958266 -0.039322 0.349485 18 1 0 -0.469730 2.488826 -0.434016 19 1 0 -0.508311 -2.422268 -0.587207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472470 0.000000 3 C 2.501634 1.445754 0.000000 4 C 2.853376 2.453805 1.367732 0.000000 5 C 2.454397 2.852839 2.437281 1.438158 0.000000 6 C 1.446787 2.501734 2.829794 2.436971 1.367148 7 C 1.374581 2.455868 3.745929 4.215779 3.705721 8 C 2.452315 1.376831 2.470367 3.709221 4.217272 9 H 3.479443 2.174996 1.089499 2.144278 3.435261 10 H 3.941871 3.450237 2.145877 1.089279 2.175309 11 H 3.450983 3.941394 3.403068 2.175256 1.089363 12 H 2.176299 3.479968 3.919244 3.434681 2.143307 13 H 2.168950 2.792081 4.217046 4.926203 4.609574 14 H 2.791952 2.168425 3.439962 4.607730 4.924595 15 S 2.753740 2.789297 3.904336 4.711452 4.694706 16 O 3.177706 3.208928 3.883726 4.433335 4.416948 17 O 3.900510 3.941565 5.162268 6.072623 6.049967 18 H 3.443579 2.158619 2.742726 4.090036 4.875299 19 H 2.152278 3.450013 4.624944 4.869710 4.076960 6 7 8 9 10 6 C 0.000000 7 C 2.466812 0.000000 8 C 3.745652 2.804824 0.000000 9 H 3.919217 4.616047 2.695867 0.000000 10 H 3.402658 5.303491 4.608835 2.496540 0.000000 11 H 2.145367 4.604616 5.305202 4.310425 2.465121 12 H 1.089512 2.691831 4.615417 5.008614 4.309600 13 H 3.442036 1.088688 2.653854 4.926945 6.008109 14 H 4.216828 2.665513 1.087570 3.708151 5.558601 15 S 3.864721 2.327724 2.397263 4.418879 5.676995 16 O 3.846770 3.151453 3.204359 4.399442 5.264733 17 O 5.110041 3.094458 3.181602 5.566633 7.047234 18 H 4.623659 3.861238 1.082275 2.529494 4.817372 19 H 2.727220 1.083803 3.872797 5.565295 5.933278 11 12 13 14 15 11 H 0.000000 12 H 2.495202 0.000000 13 H 5.560910 3.711103 0.000000 14 H 6.006417 4.927702 2.100083 0.000000 15 S 5.653165 4.357863 2.439428 2.514743 0.000000 16 O 5.240971 4.342827 3.628510 3.685038 1.424786 17 O 7.013778 5.481722 2.751346 2.852278 1.425532 18 H 5.939308 5.561173 3.670519 1.797545 2.990361 19 H 4.800797 2.506316 1.798041 3.690997 2.938634 16 17 18 19 16 O 0.000000 17 O 2.565511 0.000000 18 H 3.604909 3.632935 0.000000 19 H 3.573645 3.543741 4.913634 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 0.642279 -0.705769 -0.680333 2 6 0 0.674658 0.765931 -0.645453 3 6 0 1.812686 1.405588 -0.024216 4 6 0 2.854797 0.675200 0.477010 5 6 0 2.827380 -0.762113 0.436010 6 6 0 1.759124 -1.422571 -0.104100 7 6 0 -0.521747 -1.342164 -1.040220 8 6 0 -0.467823 1.461320 -0.972311 9 1 0 1.819297 2.494456 0.012277 10 1 0 3.722373 1.159780 0.923129 11 1 0 3.675374 -1.303902 0.853241 12 1 0 1.725649 -2.511259 -0.130066 13 1 0 -1.201009 -0.952414 -1.796486 14 1 0 -1.143285 1.146631 -1.764479 15 16 0 -1.805745 -0.007132 0.369511 16 8 0 -1.339857 -0.050064 1.715289 17 8 0 -3.151451 -0.008797 -0.100825 18 1 0 -0.602276 2.504816 -0.718625 19 1 0 -0.661866 -2.405632 -0.885204 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0099604 0.7053826 0.6591792 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 338.0576417891 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\cheletrophic reaction ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999709 -0.023135 -0.003529 0.005787 Ang= -2.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.497369088379E-02 A.U. after 18 cycles NFock= 17 Conv=0.49D-08 -V/T= 1.0001 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 -0.000371510 0.010095192 -0.000081611 2 6 -0.007491956 -0.008994118 0.001580177 3 6 0.013180131 -0.003661762 0.004293652 4 6 -0.009036897 0.009720391 -0.003512461 5 6 -0.008753599 -0.008862964 -0.003785773 6 6 0.012306566 0.003166382 0.004164589 7 6 -0.002671702 -0.000130377 -0.002919966 8 6 -0.000298117 -0.002418628 -0.001384912 9 1 0.000248916 0.000007264 0.000138210 10 1 -0.000244353 0.000216931 -0.000011484 11 1 -0.000211252 -0.000193170 -0.000088847 12 1 0.000187862 -0.000009906 0.000108266 13 1 0.000381950 -0.001861315 -0.001348771 14 1 -0.000511046 0.000686782 0.001285986 15 16 0.002655243 0.001910559 -0.000280695 16 8 -0.000863436 -0.000100509 0.000385512 17 8 0.000492747 0.000135429 -0.000490051 18 1 0.001063837 -0.000208591 0.000469287 19 1 -0.000063383 0.000502409 0.001478891 ------------------------------------------------------------------- Cartesian Forces: Max 0.013180131 RMS 0.004254328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011623245 RMS 0.001901221 Search for a saddle point. Step number 13 out of a maximum of 114 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 --- -0.06664 0.00105 0.00485 0.00930 0.01115 Eigenvalues --- 0.01172 0.01253 0.01619 0.01727 0.02209 Eigenvalues --- 0.02278 0.02644 0.02737 0.02860 0.02963 Eigenvalues --- 0.03364 0.03498 0.03550 0.04208 0.04572 Eigenvalues --- 0.04886 0.05126 0.05204 0.06269 0.09834 Eigenvalues --- 0.10297 0.10634 0.10905 0.11402 0.11519 Eigenvalues --- 0.14944 0.15330 0.15993 0.25706 0.25761 Eigenvalues --- 0.26157 0.26282 0.27001 0.27018 0.27662 Eigenvalues --- 0.28123 0.30371 0.37274 0.39933 0.47030 Eigenvalues --- 0.50059 0.51347 0.51877 0.53400 0.54326 Eigenvalues --- 0.70565 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.63559 -0.55579 -0.21385 -0.20828 0.17442 D12 A28 D9 D13 D51 1 0.15410 0.14810 0.14747 0.08492 -0.08450 RFO step: Lambda0=2.099024344D-06 Lambda=-1.80797787D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04019986 RMS(Int)= 0.00114248 Iteration 2 RMS(Cart)= 0.00114887 RMS(Int)= 0.00020496 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00020496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78256 -0.00678 0.00000 -0.02301 -0.02308 2.75948 R2 2.73403 0.00395 0.00000 0.01583 0.01581 2.74984 R3 2.59758 0.00265 0.00000 0.00432 0.00427 2.60185 R4 2.73208 0.00463 0.00000 0.01801 0.01802 2.75010 R5 2.60183 -0.00157 0.00000 -0.00059 -0.00061 2.60123 R6 2.58464 -0.01162 0.00000 -0.02017 -0.02015 2.56449 R7 2.05886 0.00001 0.00000 0.00052 0.00052 2.05938 R8 2.71773 0.00404 0.00000 0.01416 0.01417 2.73189 R9 2.05844 -0.00011 0.00000 0.00040 0.00040 2.05884 R10 2.58354 -0.01089 0.00000 -0.01897 -0.01897 2.56456 R11 2.05860 -0.00010 0.00000 0.00030 0.00030 2.05890 R12 2.05888 0.00000 0.00000 0.00054 0.00054 2.05942 R13 2.05732 -0.00003 0.00000 -0.00415 -0.00415 2.05317 R14 4.39876 0.00036 0.00000 0.05744 0.05759 4.45635 R15 2.04809 -0.00026 0.00000 -0.00019 -0.00019 2.04790 R16 2.05521 -0.00075 0.00000 -0.00143 -0.00143 2.05378 R17 4.53017 -0.00287 0.00000 -0.04839 -0.04846 4.48171 R18 2.04520 -0.00021 0.00000 0.00227 0.00227 2.04748 R19 2.69246 0.00002 0.00000 -0.00039 -0.00039 2.69207 R20 2.69387 -0.00034 0.00000 0.00292 0.00292 2.69678 A1 2.05870 -0.00039 0.00000 0.00035 0.00042 2.05912 A2 2.08008 -0.00024 0.00000 0.00954 0.00941 2.08949 A3 2.12775 0.00069 0.00000 -0.01001 -0.00996 2.11779 A4 2.05974 -0.00061 0.00000 -0.00011 -0.00019 2.05955 A5 2.07251 0.00160 0.00000 0.01767 0.01750 2.09001 A6 2.13143 -0.00086 0.00000 -0.01290 -0.01292 2.11851 A7 2.11876 0.00006 0.00000 0.00014 0.00015 2.11891 A8 2.05031 0.00027 0.00000 -0.00490 -0.00490 2.04541 A9 2.11391 -0.00032 0.00000 0.00476 0.00476 2.11867 A10 2.10450 0.00052 0.00000 -0.00019 -0.00019 2.10432 A11 2.11692 -0.00057 0.00000 0.00517 0.00517 2.12209 A12 2.06174 0.00005 0.00000 -0.00497 -0.00497 2.05677 A13 2.10478 0.00050 0.00000 -0.00024 -0.00026 2.10452 A14 2.06155 0.00004 0.00000 -0.00486 -0.00485 2.05670 A15 2.11682 -0.00054 0.00000 0.00511 0.00512 2.12194 A16 2.11903 -0.00006 0.00000 0.00011 0.00006 2.11910 A17 2.05089 0.00026 0.00000 -0.00552 -0.00550 2.04538 A18 2.11315 -0.00019 0.00000 0.00539 0.00541 2.11856 A19 2.14657 0.00015 0.00000 0.01441 0.01437 2.16094 A20 1.61383 -0.00144 0.00000 -0.00696 -0.00717 1.60666 A21 2.12506 0.00044 0.00000 -0.00948 -0.00979 2.11527 A22 1.44165 0.00185 0.00000 0.01158 0.01185 1.45350 A23 1.94978 -0.00055 0.00000 0.00374 0.00377 1.95355 A24 1.98760 -0.00030 0.00000 -0.02205 -0.02241 1.96519 A25 2.14378 0.00064 0.00000 0.01351 0.01348 2.15725 A26 1.59165 -0.00047 0.00000 0.00636 0.00657 1.59822 A27 2.13460 -0.00047 0.00000 -0.01339 -0.01343 2.12118 A28 1.45436 0.00017 0.00000 -0.01483 -0.01493 1.43944 A29 1.95256 -0.00001 0.00000 0.00096 0.00103 1.95359 A30 1.97150 0.00007 0.00000 0.00869 0.00872 1.98022 A31 1.27079 -0.00045 0.00000 0.01030 0.00985 1.28065 A32 1.95454 0.00035 0.00000 0.03025 0.02919 1.98373 A33 1.89677 -0.00004 0.00000 -0.02604 -0.02611 1.87067 A34 1.94406 0.00039 0.00000 0.06029 0.05980 2.00386 A35 1.92079 -0.00011 0.00000 -0.05492 -0.05499 1.86580 A36 2.23990 -0.00022 0.00000 -0.01057 -0.00991 2.22999 D1 -0.01207 0.00042 0.00000 0.01090 0.01083 -0.00124 D2 -2.94734 -0.00016 0.00000 -0.01180 -0.01219 -2.95953 D3 2.93828 0.00082 0.00000 0.00904 0.00899 2.94727 D4 0.00301 0.00025 0.00000 -0.01367 -0.01403 -0.01103 D5 -0.02084 -0.00004 0.00000 -0.00935 -0.00934 -0.03018 D6 3.13717 -0.00001 0.00000 -0.00761 -0.00761 3.12956 D7 -2.96566 -0.00034 0.00000 -0.00974 -0.00974 -2.97540 D8 0.19235 -0.00031 0.00000 -0.00799 -0.00801 0.18435 D9 0.62683 0.00083 0.00000 0.04453 0.04442 0.67125 D10 -0.81790 -0.00044 0.00000 0.03579 0.03554 -0.78236 D11 -2.91601 0.00083 0.00000 0.07231 0.07218 -2.84383 D12 -2.71387 0.00112 0.00000 0.04389 0.04379 -2.67008 D13 2.12458 -0.00015 0.00000 0.03515 0.03491 2.15949 D14 0.02647 0.00112 0.00000 0.07166 0.07155 0.09803 D15 0.03927 -0.00054 0.00000 -0.00730 -0.00725 0.03201 D16 -3.12335 -0.00036 0.00000 -0.00703 -0.00699 -3.13033 D17 2.96716 0.00036 0.00000 0.02010 0.02000 2.98716 D18 -0.19546 0.00055 0.00000 0.02037 0.02027 -0.17519 D19 -0.66259 0.00102 0.00000 0.02154 0.02154 -0.64105 D20 0.78306 0.00088 0.00000 0.00718 0.00714 0.79020 D21 2.84857 0.00045 0.00000 0.01769 0.01772 2.86629 D22 2.69421 0.00037 0.00000 -0.00393 -0.00402 2.69019 D23 -2.14333 0.00023 0.00000 -0.01829 -0.01842 -2.16174 D24 -0.07781 -0.00020 0.00000 -0.00778 -0.00785 -0.08566 D25 -0.03373 0.00029 0.00000 0.00168 0.00164 -0.03209 D26 3.11554 0.00023 0.00000 0.00022 0.00018 3.11572 D27 3.12965 0.00010 0.00000 0.00152 0.00148 3.13113 D28 -0.00427 0.00004 0.00000 0.00005 0.00002 -0.00425 D29 -0.00046 0.00008 0.00000 0.00031 0.00028 -0.00018 D30 -3.13379 -0.00007 0.00000 -0.00117 -0.00118 -3.13497 D31 3.13370 0.00014 0.00000 0.00177 0.00173 3.13542 D32 0.00037 -0.00001 0.00000 0.00029 0.00027 0.00064 D33 0.02792 -0.00019 0.00000 0.00378 0.00378 0.03170 D34 -3.13067 -0.00021 0.00000 0.00187 0.00187 -3.12881 D35 -3.12220 -0.00003 0.00000 0.00526 0.00525 -3.11696 D36 0.00239 -0.00005 0.00000 0.00335 0.00333 0.00572 D37 0.89510 -0.00002 0.00000 -0.02362 -0.02357 0.87153 D38 -0.96652 -0.00023 0.00000 -0.08704 -0.08747 -1.05399 D39 2.74377 -0.00025 0.00000 -0.07432 -0.07420 2.66956 D40 -1.25086 -0.00029 0.00000 -0.03865 -0.03853 -1.28939 D41 -3.11248 -0.00050 0.00000 -0.10207 -0.10243 3.06827 D42 0.59781 -0.00052 0.00000 -0.08936 -0.08917 0.50864 D43 3.10341 -0.00047 0.00000 -0.04706 -0.04685 3.05656 D44 1.24179 -0.00067 0.00000 -0.11049 -0.11075 1.13104 D45 -1.33111 -0.00070 0.00000 -0.09777 -0.09748 -1.42859 D46 -0.89499 -0.00026 0.00000 0.02035 0.02019 -0.87480 D47 0.98022 -0.00010 0.00000 0.04450 0.04506 1.02527 D48 -2.71220 -0.00011 0.00000 0.03315 0.03302 -2.67918 D49 1.25042 0.00044 0.00000 0.03392 0.03371 1.28413 D50 3.12563 0.00060 0.00000 0.05807 0.05857 -3.09899 D51 -0.56678 0.00059 0.00000 0.04672 0.04653 -0.52026 D52 -3.09603 0.00050 0.00000 0.02923 0.02895 -3.06709 D53 -1.22083 0.00066 0.00000 0.05338 0.05381 -1.16702 D54 1.36995 0.00065 0.00000 0.04202 0.04177 1.41171 Item Value Threshold Converged? Maximum Force 0.011623 0.000450 NO RMS Force 0.001901 0.000300 NO Maximum Displacement 0.225620 0.001800 NO RMS Displacement 0.040240 0.001200 NO Predicted change in Energy=-1.003843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798482 -0.714854 -0.464855 2 6 0 0.811013 0.744640 -0.419406 3 6 0 1.994368 1.401476 0.115480 4 6 0 3.073557 0.688926 0.526889 5 6 0 3.061545 -0.755954 0.481063 6 6 0 1.970910 -1.423252 0.026123 7 6 0 -0.374930 -1.379023 -0.743548 8 6 0 -0.347142 1.445714 -0.668304 9 1 0 1.985259 2.490560 0.153245 10 1 0 3.970097 1.178601 0.905596 11 1 0 3.949459 -1.283432 0.828102 12 1 0 1.943207 -2.512307 -0.003058 13 1 0 -1.106030 -1.035796 -1.470289 14 1 0 -1.086654 1.143389 -1.405110 15 16 0 -1.601934 -0.003870 0.727681 16 8 0 -1.153964 -0.068926 2.078429 17 8 0 -2.947626 0.025564 0.253556 18 1 0 -0.444636 2.491588 -0.402657 19 1 0 -0.489592 -2.433429 -0.521082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460254 0.000000 3 C 2.499157 1.455289 0.000000 4 C 2.851337 2.453096 1.357068 0.000000 5 C 2.453142 2.850880 2.434547 1.445656 0.000000 6 C 1.455155 2.498722 2.826238 2.434726 1.357107 7 C 1.376839 2.453869 3.752689 4.216928 3.700979 8 C 2.453956 1.376510 2.469604 3.701675 4.217527 9 H 3.473494 2.180601 1.089776 2.137729 3.435943 10 H 3.939855 3.453081 2.139501 1.089489 2.179036 11 H 3.453067 3.939440 3.396901 2.179020 1.089523 12 H 2.180480 3.473170 3.915912 3.436048 2.137716 13 H 2.177399 2.819461 4.250580 4.942907 4.610289 14 H 2.809072 2.175260 3.445505 4.609394 4.936872 15 S 2.773020 2.774597 3.909371 4.730803 4.730168 16 O 3.270712 3.280579 3.990895 4.566568 4.560055 17 O 3.885571 3.885527 5.131813 6.063778 6.064047 18 H 3.439546 2.151456 2.721314 4.060951 4.860122 19 H 2.148440 3.435408 4.613216 4.852151 4.053244 6 7 8 9 10 6 C 0.000000 7 C 2.469274 0.000000 8 C 3.753207 2.825876 0.000000 9 H 3.915902 4.620433 2.684537 0.000000 10 H 3.397037 5.304750 4.602942 2.495366 0.000000 11 H 2.139480 4.602125 5.305492 4.307728 2.463338 12 H 1.089798 2.684477 4.621059 5.005485 4.307753 13 H 3.443390 1.086492 2.716060 4.962572 6.026231 14 H 4.240846 2.703106 1.086812 3.698647 5.559797 15 S 3.907947 2.358199 2.371618 4.406826 5.698897 16 O 3.976305 3.207305 3.238771 4.484642 5.402579 17 O 5.132524 3.096102 3.103091 5.515399 7.043405 18 H 4.620031 3.886218 1.083478 2.492673 4.788041 19 H 2.715504 1.083702 3.884548 5.552050 5.913628 11 12 13 14 15 11 H 0.000000 12 H 2.495197 0.000000 13 H 5.558947 3.691978 0.000000 14 H 6.019895 4.950750 2.180246 0.000000 15 S 5.697835 4.403892 2.478279 2.475987 0.000000 16 O 5.392890 4.460400 3.678388 3.689076 1.424581 17 O 7.043675 5.516057 2.736714 2.732018 1.427076 18 H 5.922297 5.558816 3.744291 1.798538 2.973938 19 H 4.779954 2.488590 1.798435 3.732508 2.949486 16 17 18 19 16 O 0.000000 17 O 2.560530 0.000000 18 H 3.635266 3.574472 0.000000 19 H 3.576272 3.562112 4.926645 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 0.662731 -0.720158 -0.654479 2 6 0 0.665301 0.739966 -0.635111 3 6 0 1.808054 1.413370 -0.036355 4 6 0 2.861463 0.714790 0.457556 5 6 0 2.859366 -0.730727 0.437577 6 6 0 1.803964 -1.412599 -0.075179 7 6 0 -0.486794 -1.396221 -0.996847 8 6 0 -0.477462 1.429528 -0.971823 9 1 0 1.791300 2.502883 -0.019265 10 1 0 3.729013 1.216540 0.884860 11 1 0 3.725230 -1.246568 0.851397 12 1 0 1.783423 -2.502149 -0.086105 13 1 0 -1.170508 -1.070501 -1.775890 14 1 0 -1.165831 1.109581 -1.749604 15 16 0 -1.813801 -0.002135 0.365753 16 8 0 -1.454684 -0.040185 1.743802 17 8 0 -3.125785 0.010734 -0.195565 18 1 0 -0.597086 2.479416 -0.732343 19 1 0 -0.610705 -2.447114 -0.763011 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0072414 0.6978136 0.6517182 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4909606731 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\cheletrophic reaction ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.009847 0.004718 -0.003418 Ang= 1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.406181728465E-02 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 1.0001 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 -0.001622898 0.000986946 0.001181428 2 6 -0.001815993 -0.000372705 -0.000042727 3 6 0.002066960 -0.000555791 0.000197519 4 6 -0.001374910 0.001690656 -0.000469366 5 6 -0.001363765 -0.001633300 -0.000529430 6 6 0.001965598 0.000499963 0.000462527 7 6 -0.000157433 0.001479615 0.000354010 8 6 0.000141410 -0.002232393 0.000199367 9 1 0.000054657 0.000030660 0.000044253 10 1 -0.000066742 0.000081561 0.000050538 11 1 -0.000052255 -0.000079464 -0.000001463 12 1 0.000095547 -0.000036106 -0.000026626 13 1 0.000051777 -0.000202834 0.000095632 14 1 0.000107573 0.000644730 -0.000007772 15 16 0.000282639 -0.000194632 -0.000860560 16 8 0.000669269 0.000220646 -0.000436320 17 8 0.000648890 0.000033655 -0.000259289 18 1 0.000201173 -0.000249878 0.000278895 19 1 0.000168502 -0.000111328 -0.000230616 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232393 RMS 0.000809796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001743642 RMS 0.000414860 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06254 0.00391 0.00561 0.00793 0.01058 Eigenvalues --- 0.01152 0.01249 0.01627 0.01720 0.02185 Eigenvalues --- 0.02256 0.02646 0.02737 0.02877 0.02959 Eigenvalues --- 0.03381 0.03483 0.03540 0.04210 0.04546 Eigenvalues --- 0.04822 0.05125 0.05170 0.06190 0.09957 Eigenvalues --- 0.10410 0.10610 0.10905 0.11418 0.11531 Eigenvalues --- 0.14963 0.15332 0.16050 0.25707 0.25762 Eigenvalues --- 0.26161 0.26303 0.27009 0.27038 0.27677 Eigenvalues --- 0.28123 0.31182 0.37390 0.40284 0.47142 Eigenvalues --- 0.50059 0.51358 0.51916 0.53443 0.54328 Eigenvalues --- 0.70917 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 0.62522 0.55124 0.21490 0.20917 -0.17987 D9 D12 A28 D10 D13 1 -0.16986 -0.16847 -0.13717 -0.09352 -0.09213 RFO step: Lambda0=2.634615783D-05 Lambda=-1.44237852D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01470028 RMS(Int)= 0.00009790 Iteration 2 RMS(Cart)= 0.00011521 RMS(Int)= 0.00002673 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75948 -0.00100 0.00000 -0.00453 -0.00453 2.75495 R2 2.74984 0.00067 0.00000 0.00546 0.00546 2.75530 R3 2.60185 -0.00078 0.00000 -0.00384 -0.00384 2.59801 R4 2.75010 0.00064 0.00000 0.00654 0.00654 2.75663 R5 2.60123 -0.00150 0.00000 -0.00462 -0.00461 2.59662 R6 2.56449 -0.00174 0.00000 -0.00630 -0.00630 2.55819 R7 2.05938 0.00003 0.00000 0.00033 0.00033 2.05971 R8 2.73189 0.00089 0.00000 0.00569 0.00570 2.73759 R9 2.05884 0.00000 0.00000 0.00006 0.00006 2.05889 R10 2.56456 -0.00171 0.00000 -0.00643 -0.00643 2.55813 R11 2.05890 0.00000 0.00000 0.00003 0.00003 2.05893 R12 2.05942 0.00003 0.00000 0.00031 0.00031 2.05973 R13 2.05317 -0.00016 0.00000 -0.00009 -0.00009 2.05308 R14 4.45635 -0.00137 0.00000 -0.01383 -0.01384 4.44251 R15 2.04790 0.00004 0.00000 0.00126 0.00126 2.04916 R16 2.05378 -0.00025 0.00000 -0.00275 -0.00275 2.05103 R17 4.48171 -0.00141 0.00000 0.02569 0.02569 4.50740 R18 2.04748 -0.00019 0.00000 0.00105 0.00105 2.04853 R19 2.69207 -0.00021 0.00000 -0.00109 -0.00109 2.69098 R20 2.69678 -0.00053 0.00000 -0.00184 -0.00184 2.69494 A1 2.05912 -0.00006 0.00000 0.00102 0.00102 2.06015 A2 2.08949 0.00016 0.00000 0.00045 0.00035 2.08984 A3 2.11779 -0.00006 0.00000 0.00050 0.00055 2.11834 A4 2.05955 -0.00006 0.00000 -0.00184 -0.00184 2.05771 A5 2.09001 0.00014 0.00000 0.00322 0.00311 2.09312 A6 2.11851 -0.00007 0.00000 -0.00355 -0.00352 2.11499 A7 2.11891 0.00002 0.00000 0.00101 0.00099 2.11990 A8 2.04541 0.00006 0.00000 -0.00159 -0.00159 2.04383 A9 2.11867 -0.00008 0.00000 0.00063 0.00063 2.11931 A10 2.10432 0.00006 0.00000 0.00018 0.00018 2.10449 A11 2.12209 -0.00012 0.00000 0.00068 0.00068 2.12276 A12 2.05677 0.00007 0.00000 -0.00086 -0.00086 2.05591 A13 2.10452 0.00004 0.00000 -0.00023 -0.00024 2.10429 A14 2.05670 0.00008 0.00000 -0.00060 -0.00060 2.05610 A15 2.12194 -0.00011 0.00000 0.00085 0.00085 2.12279 A16 2.11910 0.00001 0.00000 0.00013 0.00011 2.11921 A17 2.04538 0.00008 0.00000 -0.00091 -0.00090 2.04448 A18 2.11856 -0.00009 0.00000 0.00074 0.00075 2.11930 A19 2.16094 0.00015 0.00000 0.00436 0.00433 2.16527 A20 1.60666 -0.00048 0.00000 -0.00218 -0.00222 1.60445 A21 2.11527 -0.00005 0.00000 -0.00055 -0.00052 2.11475 A22 1.45350 0.00030 0.00000 0.00560 0.00561 1.45911 A23 1.95355 -0.00010 0.00000 -0.00711 -0.00714 1.94641 A24 1.96519 0.00031 0.00000 0.00756 0.00756 1.97275 A25 2.15725 0.00037 0.00000 0.01424 0.01418 2.17143 A26 1.59822 -0.00027 0.00000 -0.00158 -0.00162 1.59660 A27 2.12118 -0.00023 0.00000 -0.00922 -0.00921 2.11197 A28 1.43944 0.00037 0.00000 -0.00690 -0.00679 1.43264 A29 1.95359 -0.00013 0.00000 -0.00061 -0.00065 1.95294 A30 1.98022 0.00003 0.00000 -0.00013 -0.00016 1.98006 A31 1.28065 0.00006 0.00000 -0.00222 -0.00227 1.27838 A32 1.98373 -0.00026 0.00000 -0.00516 -0.00521 1.97852 A33 1.87067 -0.00010 0.00000 -0.00283 -0.00280 1.86787 A34 2.00386 -0.00041 0.00000 -0.01257 -0.01261 1.99125 A35 1.86580 -0.00011 0.00000 0.00437 0.00441 1.87021 A36 2.22999 0.00056 0.00000 0.01154 0.01155 2.24155 D1 -0.00124 -0.00005 0.00000 0.00379 0.00380 0.00255 D2 -2.95953 -0.00015 0.00000 0.01722 0.01724 -2.94230 D3 2.94727 0.00022 0.00000 0.01507 0.01510 2.96236 D4 -0.01103 0.00011 0.00000 0.02851 0.02854 0.01751 D5 -0.03018 0.00016 0.00000 0.00228 0.00228 -0.02790 D6 3.12956 0.00013 0.00000 0.00477 0.00477 3.13433 D7 -2.97540 -0.00013 0.00000 -0.00919 -0.00920 -2.98459 D8 0.18435 -0.00016 0.00000 -0.00670 -0.00670 0.17764 D9 0.67125 -0.00022 0.00000 -0.01914 -0.01916 0.65209 D10 -0.78236 -0.00025 0.00000 -0.02424 -0.02425 -0.80662 D11 -2.84383 -0.00027 0.00000 -0.03175 -0.03176 -2.87559 D12 -2.67008 0.00005 0.00000 -0.00741 -0.00742 -2.67749 D13 2.15949 0.00002 0.00000 -0.01251 -0.01251 2.14698 D14 0.09803 0.00001 0.00000 -0.02002 -0.02002 0.07801 D15 0.03201 -0.00010 0.00000 -0.00678 -0.00679 0.02522 D16 -3.13033 -0.00002 0.00000 -0.00430 -0.00431 -3.13465 D17 2.98716 0.00003 0.00000 -0.01970 -0.01968 2.96748 D18 -0.17519 0.00011 0.00000 -0.01722 -0.01720 -0.19239 D19 -0.64105 -0.00013 0.00000 -0.01000 -0.00995 -0.65100 D20 0.79020 0.00012 0.00000 -0.02028 -0.02027 0.76993 D21 2.86629 -0.00013 0.00000 -0.02499 -0.02497 2.84132 D22 2.69019 -0.00024 0.00000 0.00368 0.00373 2.69392 D23 -2.16174 0.00001 0.00000 -0.00660 -0.00659 -2.16834 D24 -0.08566 -0.00023 0.00000 -0.01131 -0.01129 -0.09695 D25 -0.03209 0.00013 0.00000 0.00367 0.00368 -0.02841 D26 3.11572 0.00010 0.00000 0.00423 0.00424 3.11996 D27 3.13113 0.00005 0.00000 0.00111 0.00112 3.13225 D28 -0.00425 0.00001 0.00000 0.00168 0.00168 -0.00257 D29 -0.00018 -0.00002 0.00000 0.00264 0.00264 0.00247 D30 -3.13497 -0.00006 0.00000 -0.00013 -0.00013 -3.13509 D31 3.13542 0.00002 0.00000 0.00210 0.00211 3.13753 D32 0.00064 -0.00003 0.00000 -0.00066 -0.00066 -0.00003 D33 0.03170 -0.00013 0.00000 -0.00561 -0.00562 0.02608 D34 -3.12881 -0.00010 0.00000 -0.00823 -0.00823 -3.13704 D35 -3.11696 -0.00008 0.00000 -0.00275 -0.00274 -3.11970 D36 0.00572 -0.00005 0.00000 -0.00536 -0.00536 0.00036 D37 0.87153 0.00007 0.00000 0.00527 0.00521 0.87674 D38 -1.05399 0.00047 0.00000 0.01912 0.01908 -1.03492 D39 2.66956 -0.00001 0.00000 0.01007 0.01004 2.67961 D40 -1.28939 -0.00012 0.00000 0.00081 0.00080 -1.28860 D41 3.06827 0.00027 0.00000 0.01466 0.01466 3.08293 D42 0.50864 -0.00021 0.00000 0.00562 0.00563 0.51427 D43 3.05656 -0.00014 0.00000 0.00602 0.00599 3.06255 D44 1.13104 0.00025 0.00000 0.01987 0.01985 1.15089 D45 -1.42859 -0.00022 0.00000 0.01083 0.01082 -1.41777 D46 -0.87480 -0.00021 0.00000 0.00490 0.00491 -0.86988 D47 1.02527 -0.00041 0.00000 0.00029 0.00031 1.02559 D48 -2.67918 -0.00015 0.00000 0.00949 0.00951 -2.66967 D49 1.28413 0.00018 0.00000 0.01989 0.01989 1.30402 D50 -3.09899 -0.00002 0.00000 0.01527 0.01529 -3.08370 D51 -0.52026 0.00025 0.00000 0.02448 0.02449 -0.49577 D52 -3.06709 0.00020 0.00000 0.01636 0.01637 -3.05071 D53 -1.16702 0.00000 0.00000 0.01175 0.01177 -1.15524 D54 1.41171 0.00026 0.00000 0.02096 0.02097 1.43268 Item Value Threshold Converged? Maximum Force 0.001744 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.056956 0.001800 NO RMS Displacement 0.014702 0.001200 NO Predicted change in Energy=-5.987901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793891 -0.711536 -0.461517 2 6 0 0.810891 0.745879 -0.429931 3 6 0 2.000692 1.403285 0.099349 4 6 0 3.071849 0.691807 0.522458 5 6 0 3.052705 -0.756451 0.493533 6 6 0 1.964326 -1.421625 0.040223 7 6 0 -0.375837 -1.373819 -0.749977 8 6 0 -0.344697 1.450239 -0.667764 9 1 0 1.996850 2.492969 0.123105 10 1 0 3.969526 1.180604 0.899694 11 1 0 3.936887 -1.283659 0.850424 12 1 0 1.933166 -2.510874 0.016211 13 1 0 -1.106297 -1.030123 -1.477070 14 1 0 -1.099693 1.163397 -1.392818 15 16 0 -1.600910 -0.018785 0.729782 16 8 0 -1.133610 -0.083934 2.073349 17 8 0 -2.947078 0.001971 0.259496 18 1 0 -0.431097 2.493253 -0.385299 19 1 0 -0.486177 -2.432982 -0.545396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457857 0.000000 3 C 2.498681 1.458748 0.000000 4 C 2.850732 2.453957 1.353736 0.000000 5 C 2.452831 2.852282 2.434455 1.448673 0.000000 6 C 1.458042 2.499906 2.825763 2.434287 1.353705 7 C 1.374806 2.450280 3.752539 4.215737 3.698968 8 C 2.451977 1.374070 2.468100 3.696571 4.214313 9 H 3.472427 2.182813 1.089950 2.135251 3.436681 10 H 3.939257 3.454542 2.136924 1.089519 2.181217 11 H 3.453540 3.940836 3.395973 2.181356 1.089540 12 H 2.182610 3.473469 3.915625 3.436576 2.135230 13 H 2.177971 2.815367 4.249700 4.941666 4.610366 14 H 2.822828 2.179863 3.449129 4.614374 4.948388 15 S 2.763000 2.783240 3.923170 4.731025 4.717637 16 O 3.245718 3.276595 3.991534 4.548947 4.524746 17 O 3.876054 3.892433 5.144876 6.064034 6.052055 18 H 3.431775 2.144257 2.708600 4.042260 4.844564 19 H 2.146854 3.435240 4.617051 4.854294 4.051397 6 7 8 9 10 6 C 0.000000 7 C 2.470438 0.000000 8 C 3.752390 2.825425 0.000000 9 H 3.915607 4.619953 2.682462 0.000000 10 H 3.395749 5.303646 4.598059 2.493360 0.000000 11 H 2.136927 4.600978 5.301986 4.307628 2.464971 12 H 1.089960 2.685411 4.620270 5.005391 4.307472 13 H 3.447343 1.086445 2.717941 4.960066 6.024972 14 H 4.257247 2.715635 1.085357 3.695181 5.563531 15 S 3.892860 2.350873 2.385212 4.429541 5.700627 16 O 3.939571 3.195182 3.238791 4.499295 5.386883 17 O 5.118260 3.085953 3.119243 5.537697 7.045455 18 H 4.609272 3.884621 1.084034 2.480605 4.768620 19 H 2.714914 1.084368 3.887723 5.556736 5.916044 11 12 13 14 15 11 H 0.000000 12 H 2.493365 0.000000 13 H 5.560145 3.696058 0.000000 14 H 6.032193 4.968286 2.195147 0.000000 15 S 5.681695 4.382851 2.477426 2.480767 0.000000 16 O 5.352086 4.418933 3.674437 3.683924 1.424003 17 O 7.027874 5.494575 2.733011 2.737130 1.426103 18 H 5.905198 5.549075 3.749938 1.797396 2.987005 19 H 4.778363 2.484892 1.794597 3.745459 2.949077 16 17 18 19 16 O 0.000000 17 O 2.566342 0.000000 18 H 3.630477 3.598945 0.000000 19 H 3.577013 3.554276 4.929143 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 0.651817 -0.703253 -0.666451 2 6 0 0.669078 0.754077 -0.631252 3 6 0 1.823341 1.408563 -0.025222 4 6 0 2.863858 0.694548 0.464787 5 6 0 2.844299 -0.753624 0.432122 6 6 0 1.786339 -1.416178 -0.091575 7 6 0 -0.497944 -1.363051 -1.030878 8 6 0 -0.467647 1.460808 -0.941825 9 1 0 1.819719 2.498211 0.000169 10 1 0 3.736133 1.181179 0.899963 11 1 0 3.702794 -1.282939 0.844324 12 1 0 1.755048 -2.505332 -0.119476 13 1 0 -1.179468 -1.016895 -1.802930 14 1 0 -1.174797 1.176467 -1.714541 15 16 0 -1.813679 -0.008388 0.369242 16 8 0 -1.434058 -0.076575 1.740016 17 8 0 -3.126700 0.015455 -0.186795 18 1 0 -0.570405 2.503497 -0.663668 19 1 0 -0.622936 -2.422363 -0.835713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053420 0.6996119 0.6533348 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6161753067 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\cheletrophic reaction ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.010154 -0.000821 0.002047 Ang= -1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.405585344487E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 1.0001 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 0.000277259 -0.001113192 -0.000244855 2 6 -0.000385042 0.001175821 0.002115185 3 6 -0.000995881 0.000527636 -0.000893472 4 6 0.000785425 -0.000830887 0.000475138 5 6 0.001044235 0.000908636 0.000338224 6 6 -0.001217939 -0.000486478 -0.001017006 7 6 -0.000021674 -0.000789479 -0.000807217 8 6 -0.000109052 -0.000184017 0.000119323 9 1 -0.000049936 0.000005809 -0.000029998 10 1 0.000061502 -0.000067636 0.000019435 11 1 0.000048551 0.000074567 0.000058231 12 1 -0.000151547 -0.000004434 0.000099756 13 1 0.000034861 0.000217412 0.000088089 14 1 0.000158308 -0.000065481 -0.000029076 15 16 0.000325746 0.000261584 -0.000238807 16 8 0.000122337 0.000093896 -0.000111248 17 8 0.000237068 0.000047964 -0.000010293 18 1 -0.000088018 0.000104939 -0.000367435 19 1 -0.000076202 0.000123342 0.000436026 ------------------------------------------------------------------- Cartesian Forces: Max 0.002115185 RMS 0.000560960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001355532 RMS 0.000261282 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06025 0.00340 0.00552 0.00998 0.01062 Eigenvalues --- 0.01158 0.01249 0.01626 0.01919 0.02252 Eigenvalues --- 0.02450 0.02669 0.02746 0.02947 0.02975 Eigenvalues --- 0.03393 0.03481 0.03592 0.04207 0.04539 Eigenvalues --- 0.04729 0.05120 0.05185 0.06114 0.09958 Eigenvalues --- 0.10412 0.10614 0.10905 0.11419 0.11531 Eigenvalues --- 0.14960 0.15331 0.16050 0.25707 0.25763 Eigenvalues --- 0.26161 0.26315 0.27011 0.27036 0.27681 Eigenvalues --- 0.28124 0.31532 0.37371 0.40290 0.47158 Eigenvalues --- 0.50058 0.51359 0.51917 0.53447 0.54334 Eigenvalues --- 0.71064 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 A31 1 -0.60386 -0.56917 -0.22549 -0.21412 0.17868 D12 D9 A28 A22 D13 1 0.17537 0.17159 0.12871 0.09019 0.08546 RFO step: Lambda0=4.955056387D-06 Lambda=-7.70081232D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00797783 RMS(Int)= 0.00002812 Iteration 2 RMS(Cart)= 0.00003383 RMS(Int)= 0.00001050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75495 0.00116 0.00000 0.00223 0.00224 2.75719 R2 2.75530 -0.00049 0.00000 -0.00186 -0.00186 2.75344 R3 2.59801 -0.00001 0.00000 0.00040 0.00041 2.59842 R4 2.75663 -0.00036 0.00000 -0.00235 -0.00235 2.75428 R5 2.59662 -0.00018 0.00000 -0.00029 -0.00029 2.59632 R6 2.55819 0.00114 0.00000 0.00230 0.00230 2.56049 R7 2.05971 0.00001 0.00000 -0.00005 -0.00005 2.05966 R8 2.73759 -0.00029 0.00000 -0.00161 -0.00161 2.73598 R9 2.05889 0.00003 0.00000 0.00001 0.00001 2.05890 R10 2.55813 0.00136 0.00000 0.00264 0.00264 2.56077 R11 2.05893 0.00002 0.00000 -0.00002 -0.00002 2.05891 R12 2.05973 0.00001 0.00000 -0.00004 -0.00004 2.05969 R13 2.05308 -0.00001 0.00000 -0.00072 -0.00072 2.05236 R14 4.44251 0.00001 0.00000 0.01957 0.01957 4.46208 R15 2.04916 -0.00003 0.00000 -0.00084 -0.00084 2.04832 R16 2.05103 -0.00007 0.00000 0.00064 0.00064 2.05167 R17 4.50740 -0.00057 0.00000 -0.01419 -0.01419 4.49320 R18 2.04853 0.00001 0.00000 -0.00013 -0.00013 2.04840 R19 2.69098 -0.00007 0.00000 -0.00007 -0.00007 2.69091 R20 2.69494 -0.00022 0.00000 -0.00028 -0.00028 2.69466 A1 2.06015 0.00000 0.00000 -0.00076 -0.00076 2.05939 A2 2.08984 0.00009 0.00000 0.00039 0.00037 2.09021 A3 2.11834 -0.00010 0.00000 -0.00028 -0.00027 2.11807 A4 2.05771 0.00008 0.00000 0.00108 0.00107 2.05878 A5 2.09312 0.00004 0.00000 -0.00154 -0.00160 2.09152 A6 2.11499 -0.00006 0.00000 0.00254 0.00254 2.11753 A7 2.11990 -0.00004 0.00000 -0.00044 -0.00044 2.11947 A8 2.04383 -0.00004 0.00000 0.00045 0.00045 2.04428 A9 2.11931 0.00008 0.00000 -0.00001 -0.00001 2.11929 A10 2.10449 -0.00001 0.00000 -0.00008 -0.00007 2.10442 A11 2.12276 0.00010 0.00000 0.00005 0.00005 2.12282 A12 2.05591 -0.00009 0.00000 0.00003 0.00003 2.05594 A13 2.10429 0.00001 0.00000 0.00014 0.00014 2.10442 A14 2.05610 -0.00010 0.00000 -0.00009 -0.00009 2.05601 A15 2.12279 0.00010 0.00000 -0.00004 -0.00004 2.12274 A16 2.11921 -0.00003 0.00000 0.00010 0.00010 2.11931 A17 2.04448 -0.00009 0.00000 -0.00002 -0.00002 2.04446 A18 2.11930 0.00012 0.00000 -0.00004 -0.00004 2.11926 A19 2.16527 -0.00004 0.00000 -0.00157 -0.00162 2.16365 A20 1.60445 -0.00044 0.00000 -0.00397 -0.00398 1.60047 A21 2.11475 0.00008 0.00000 0.00083 0.00081 2.11556 A22 1.45911 -0.00003 0.00000 -0.00760 -0.00761 1.45150 A23 1.94641 0.00011 0.00000 0.00554 0.00552 1.95193 A24 1.97275 0.00009 0.00000 -0.00212 -0.00212 1.97063 A25 2.17143 -0.00004 0.00000 -0.00372 -0.00373 2.16770 A26 1.59660 -0.00035 0.00000 -0.00144 -0.00147 1.59513 A27 2.11197 0.00010 0.00000 0.00331 0.00332 2.11529 A28 1.43264 0.00020 0.00000 0.00420 0.00422 1.43687 A29 1.95294 -0.00008 0.00000 -0.00094 -0.00094 1.95199 A30 1.98006 0.00024 0.00000 0.00035 0.00036 1.98042 A31 1.27838 0.00047 0.00000 -0.00098 -0.00101 1.27737 A32 1.97852 0.00002 0.00000 0.00265 0.00264 1.98116 A33 1.86787 -0.00025 0.00000 -0.00203 -0.00202 1.86585 A34 1.99125 -0.00016 0.00000 -0.00117 -0.00116 1.99008 A35 1.87021 -0.00016 0.00000 -0.00065 -0.00064 1.86957 A36 2.24155 0.00019 0.00000 0.00112 0.00111 2.24266 D1 0.00255 0.00012 0.00000 0.00040 0.00040 0.00295 D2 -2.94230 -0.00020 0.00000 -0.01152 -0.01151 -2.95380 D3 2.96236 0.00006 0.00000 -0.00360 -0.00360 2.95876 D4 0.01751 -0.00027 0.00000 -0.01552 -0.01550 0.00201 D5 -0.02790 -0.00002 0.00000 0.00003 0.00004 -0.02787 D6 3.13433 -0.00011 0.00000 -0.00199 -0.00199 3.13234 D7 -2.98459 0.00002 0.00000 0.00403 0.00403 -2.98056 D8 0.17764 -0.00007 0.00000 0.00201 0.00201 0.17965 D9 0.65209 -0.00008 0.00000 -0.00165 -0.00165 0.65044 D10 -0.80662 0.00025 0.00000 0.01015 0.01014 -0.79647 D11 -2.87559 0.00043 0.00000 0.01525 0.01525 -2.86034 D12 -2.67749 -0.00014 0.00000 -0.00584 -0.00584 -2.68333 D13 2.14698 0.00020 0.00000 0.00596 0.00596 2.15294 D14 0.07801 0.00037 0.00000 0.01106 0.01107 0.08908 D15 0.02522 -0.00017 0.00000 -0.00157 -0.00157 0.02365 D16 -3.13465 -0.00013 0.00000 -0.00128 -0.00128 -3.13593 D17 2.96748 0.00017 0.00000 0.01002 0.01003 2.97751 D18 -0.19239 0.00021 0.00000 0.01031 0.01032 -0.18207 D19 -0.65100 0.00023 0.00000 0.01244 0.01245 -0.63855 D20 0.76993 0.00023 0.00000 0.01685 0.01685 0.78678 D21 2.84132 0.00031 0.00000 0.01745 0.01745 2.85876 D22 2.69392 -0.00013 0.00000 0.00032 0.00033 2.69425 D23 -2.16834 -0.00013 0.00000 0.00472 0.00473 -2.16361 D24 -0.09695 -0.00004 0.00000 0.00533 0.00532 -0.09163 D25 -0.02841 0.00011 0.00000 0.00225 0.00225 -0.02616 D26 3.11996 0.00006 0.00000 0.00070 0.00070 3.12066 D27 3.13225 0.00007 0.00000 0.00195 0.00195 3.13420 D28 -0.00257 0.00002 0.00000 0.00040 0.00040 -0.00217 D29 0.00247 -0.00001 0.00000 -0.00177 -0.00177 0.00070 D30 -3.13509 0.00000 0.00000 -0.00114 -0.00114 -3.13624 D31 3.13753 0.00004 0.00000 -0.00027 -0.00027 3.13726 D32 -0.00003 0.00005 0.00000 0.00035 0.00035 0.00032 D33 0.02608 -0.00004 0.00000 0.00061 0.00061 0.02669 D34 -3.13704 0.00005 0.00000 0.00272 0.00272 -3.13432 D35 -3.11970 -0.00005 0.00000 -0.00004 -0.00004 -3.11974 D36 0.00036 0.00004 0.00000 0.00207 0.00207 0.00244 D37 0.87674 0.00008 0.00000 0.00098 0.00098 0.87772 D38 -1.03492 0.00009 0.00000 0.00305 0.00306 -1.03186 D39 2.67961 0.00008 0.00000 0.00053 0.00052 2.68013 D40 -1.28860 0.00007 0.00000 0.00185 0.00183 -1.28676 D41 3.08293 0.00008 0.00000 0.00392 0.00391 3.08684 D42 0.51427 0.00007 0.00000 0.00139 0.00138 0.51565 D43 3.06255 -0.00004 0.00000 -0.00096 -0.00097 3.06158 D44 1.15089 -0.00003 0.00000 0.00111 0.00111 1.15200 D45 -1.41777 -0.00004 0.00000 -0.00142 -0.00142 -1.41919 D46 -0.86988 -0.00023 0.00000 -0.00702 -0.00701 -0.87689 D47 1.02559 0.00000 0.00000 -0.00426 -0.00425 1.02133 D48 -2.66967 -0.00011 0.00000 -0.00476 -0.00475 -2.67442 D49 1.30402 -0.00023 0.00000 -0.01083 -0.01083 1.29319 D50 -3.08370 0.00000 0.00000 -0.00807 -0.00808 -3.09177 D51 -0.49577 -0.00011 0.00000 -0.00857 -0.00857 -0.50434 D52 -3.05071 -0.00022 0.00000 -0.01012 -0.01011 -3.06082 D53 -1.15524 0.00000 0.00000 -0.00736 -0.00736 -1.16260 D54 1.43268 -0.00011 0.00000 -0.00786 -0.00785 1.42483 Item Value Threshold Converged? Maximum Force 0.001356 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.033938 0.001800 NO RMS Displacement 0.007982 0.001200 NO Predicted change in Energy=-3.615922D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795148 -0.713996 -0.464599 2 6 0 0.808848 0.744411 -0.423775 3 6 0 1.995859 1.402016 0.108088 4 6 0 3.069625 0.690344 0.528152 5 6 0 3.054774 -0.756887 0.489669 6 6 0 1.967061 -1.423126 0.032163 7 6 0 -0.374192 -1.377780 -0.752218 8 6 0 -0.346393 1.446001 -0.670417 9 1 0 1.989416 2.491528 0.137329 10 1 0 3.965965 1.179327 0.908326 11 1 0 3.940542 -1.283731 0.843107 12 1 0 1.938341 -2.512307 0.003366 13 1 0 -1.108158 -1.029498 -1.472998 14 1 0 -1.095505 1.151441 -1.398977 15 16 0 -1.598519 -0.009339 0.732304 16 8 0 -1.128883 -0.065975 2.075403 17 8 0 -2.944848 0.010820 0.262904 18 1 0 -0.437279 2.491411 -0.398679 19 1 0 -0.486415 -2.435043 -0.541294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459043 0.000000 3 C 2.499437 1.457504 0.000000 4 C 2.851486 2.453609 1.354955 0.000000 5 C 2.453238 2.851746 2.434700 1.447819 0.000000 6 C 1.457058 2.499511 2.826309 2.434833 1.355104 7 C 1.375023 2.451765 3.752936 4.216201 3.699405 8 C 2.451747 1.373914 2.468633 3.698210 4.215026 9 H 3.473324 2.181971 1.089924 2.136318 3.436762 10 H 3.940010 3.454133 2.138057 1.089524 2.180474 11 H 3.453723 3.940287 3.396363 2.180520 1.089527 12 H 2.181697 3.473387 3.916146 3.436885 2.136448 13 H 2.176920 2.814700 4.248178 4.941288 4.610464 14 H 2.815579 2.177901 3.448269 4.612454 4.943026 15 S 2.767447 2.774901 3.911665 4.724701 4.719198 16 O 3.251682 3.264569 3.973580 4.538003 4.527129 17 O 3.878426 3.885860 5.135170 6.058546 6.052789 18 H 3.434800 2.146035 2.713623 4.049843 4.851291 19 H 2.147157 3.435177 4.615886 4.853573 4.052050 6 7 8 9 10 6 C 0.000000 7 C 2.469570 0.000000 8 C 3.752009 2.825102 0.000000 9 H 3.916131 4.620550 2.683577 0.000000 10 H 3.396475 5.304070 4.599997 2.494605 0.000000 11 H 2.138151 4.601178 5.302829 4.307853 2.464052 12 H 1.089940 2.684375 4.619761 5.005889 4.307943 13 H 3.446364 1.086062 2.711553 4.958402 6.024644 14 H 4.249220 2.708422 1.085695 3.697675 5.562634 15 S 3.899020 2.361231 2.377701 4.413798 5.692750 16 O 3.949881 3.207153 3.230772 4.474454 5.373111 17 O 5.122137 3.093049 3.111719 5.524187 7.038559 18 H 4.614117 3.885821 1.083966 2.485186 4.776859 19 H 2.715211 1.083923 3.885714 5.555301 5.915129 11 12 13 14 15 11 H 0.000000 12 H 2.494669 0.000000 13 H 5.560427 3.695880 0.000000 14 H 6.026506 4.959217 2.182232 0.000000 15 S 5.684853 4.393812 2.478818 2.478466 0.000000 16 O 5.357290 4.436862 3.676949 3.681648 1.423966 17 O 7.030013 5.502641 2.732956 2.735495 1.425953 18 H 5.912617 5.553593 3.741796 1.797046 2.980160 19 H 4.779125 2.486376 1.797273 3.737577 2.956834 16 17 18 19 16 O 0.000000 17 O 2.566861 0.000000 18 H 3.624861 3.588721 0.000000 19 H 3.587806 3.559898 4.928762 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 0.655434 -0.717301 -0.658104 2 6 0 0.663046 0.741596 -0.638901 3 6 0 1.811668 1.411156 -0.041678 4 6 0 2.857717 0.709530 0.457725 5 6 0 2.848779 -0.738160 0.440613 6 6 0 1.794464 -1.414894 -0.075872 7 6 0 -0.491319 -1.389271 -1.010385 8 6 0 -0.475488 1.435503 -0.970372 9 1 0 1.800793 2.500959 -0.029664 10 1 0 3.726472 1.207216 0.887418 11 1 0 3.711095 -1.256620 0.858561 12 1 0 1.770221 -2.504476 -0.089719 13 1 0 -1.177998 -1.054425 -1.782318 14 1 0 -1.175270 1.127417 -1.741165 15 16 0 -1.812209 -0.002533 0.370781 16 8 0 -1.430199 -0.037199 1.742111 17 8 0 -3.125441 0.006006 -0.184821 18 1 0 -0.586194 2.484610 -0.721170 19 1 0 -0.614454 -2.443577 -0.790921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0036426 0.7000995 0.6540760 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6419871606 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\cheletrophic reaction ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.009034 -0.000172 -0.001309 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401343269453E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 1.0001 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 -0.000716882 -0.000784614 0.000379525 2 6 -0.000361221 0.000548184 0.000530391 3 6 0.000279357 0.000091880 -0.000144477 4 6 -0.000117919 0.000171986 -0.000038464 5 6 -0.000165251 -0.000213937 -0.000082837 6 6 0.000384579 -0.000067464 -0.000167023 7 6 0.000526509 0.000125562 -0.000246880 8 6 -0.000013024 0.000036387 -0.000073227 9 1 -0.000009365 -0.000010841 0.000026820 10 1 -0.000006266 -0.000001246 0.000007838 11 1 -0.000014163 0.000001817 0.000021596 12 1 -0.000009364 0.000009127 0.000042872 13 1 -0.000099896 -0.000066268 0.000013041 14 1 0.000048541 0.000094788 -0.000093247 15 16 0.000003292 -0.000070082 0.000042749 16 8 0.000116580 0.000099369 -0.000134202 17 8 0.000155060 0.000083904 -0.000007307 18 1 -0.000025109 -0.000024974 -0.000055753 19 1 0.000024543 -0.000023578 -0.000021415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784614 RMS 0.000224893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000692005 RMS 0.000118741 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05912 0.00299 0.00482 0.00968 0.01057 Eigenvalues --- 0.01165 0.01248 0.01560 0.01911 0.02160 Eigenvalues --- 0.02296 0.02622 0.02740 0.02913 0.02964 Eigenvalues --- 0.03354 0.03482 0.03633 0.04136 0.04403 Eigenvalues --- 0.04586 0.05122 0.05178 0.06019 0.09942 Eigenvalues --- 0.10224 0.10490 0.10905 0.11421 0.11530 Eigenvalues --- 0.14964 0.15329 0.16066 0.25707 0.25764 Eigenvalues --- 0.26163 0.26315 0.27010 0.27030 0.27687 Eigenvalues --- 0.28124 0.31926 0.37337 0.40057 0.47167 Eigenvalues --- 0.50057 0.51340 0.51920 0.53419 0.54337 Eigenvalues --- 0.71276 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 A31 1 -0.61703 -0.56211 -0.22413 -0.21310 0.17156 D9 D12 A28 D53 A22 1 0.16965 0.16686 0.12615 0.08507 0.08477 RFO step: Lambda0=7.369092945D-08 Lambda=-2.18385474D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00514172 RMS(Int)= 0.00001849 Iteration 2 RMS(Cart)= 0.00001741 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75719 0.00069 0.00000 0.00159 0.00160 2.75879 R2 2.75344 0.00014 0.00000 0.00005 0.00005 2.75349 R3 2.59842 -0.00047 0.00000 -0.00185 -0.00184 2.59658 R4 2.75428 0.00009 0.00000 -0.00043 -0.00043 2.75385 R5 2.59632 -0.00010 0.00000 0.00124 0.00124 2.59756 R6 2.56049 -0.00010 0.00000 0.00009 0.00009 2.56058 R7 2.05966 -0.00001 0.00000 -0.00002 -0.00002 2.05964 R8 2.73598 0.00018 0.00000 0.00010 0.00010 2.73608 R9 2.05890 0.00000 0.00000 0.00001 0.00001 2.05891 R10 2.56077 -0.00018 0.00000 -0.00024 -0.00024 2.56053 R11 2.05891 -0.00001 0.00000 0.00001 0.00001 2.05892 R12 2.05969 -0.00001 0.00000 -0.00003 -0.00003 2.05965 R13 2.05236 0.00004 0.00000 -0.00023 -0.00023 2.05213 R14 4.46208 0.00005 0.00000 0.01657 0.01656 4.47864 R15 2.04832 0.00002 0.00000 -0.00027 -0.00027 2.04804 R16 2.05167 0.00000 0.00000 0.00012 0.00012 2.05179 R17 4.49320 -0.00015 0.00000 -0.01298 -0.01299 4.48022 R18 2.04840 -0.00004 0.00000 0.00003 0.00003 2.04843 R19 2.69091 -0.00009 0.00000 -0.00042 -0.00042 2.69048 R20 2.69466 -0.00014 0.00000 -0.00076 -0.00076 2.69390 A1 2.05939 -0.00007 0.00000 -0.00008 -0.00009 2.05930 A2 2.09021 0.00012 0.00000 0.00071 0.00071 2.09092 A3 2.11807 -0.00004 0.00000 0.00052 0.00051 2.11858 A4 2.05878 -0.00006 0.00000 -0.00008 -0.00008 2.05870 A5 2.09152 0.00009 0.00000 0.00102 0.00102 2.09254 A6 2.11753 0.00000 0.00000 0.00007 0.00006 2.11759 A7 2.11947 -0.00004 0.00000 -0.00008 -0.00008 2.11939 A8 2.04428 0.00002 0.00000 0.00005 0.00005 2.04433 A9 2.11929 0.00002 0.00000 0.00005 0.00005 2.11935 A10 2.10442 0.00010 0.00000 0.00026 0.00026 2.10468 A11 2.12282 -0.00005 0.00000 0.00002 0.00002 2.12284 A12 2.05594 -0.00005 0.00000 -0.00028 -0.00028 2.05566 A13 2.10442 0.00010 0.00000 0.00019 0.00019 2.10461 A14 2.05601 -0.00005 0.00000 -0.00031 -0.00031 2.05570 A15 2.12274 -0.00005 0.00000 0.00013 0.00013 2.12287 A16 2.11931 -0.00002 0.00000 -0.00009 -0.00008 2.11923 A17 2.04446 0.00002 0.00000 -0.00011 -0.00012 2.04434 A18 2.11926 0.00000 0.00000 0.00023 0.00023 2.11949 A19 2.16365 0.00010 0.00000 0.00120 0.00116 2.16481 A20 1.60047 -0.00029 0.00000 -0.00732 -0.00731 1.59316 A21 2.11556 -0.00001 0.00000 0.00148 0.00148 2.11703 A22 1.45150 0.00007 0.00000 -0.00521 -0.00520 1.44630 A23 1.95193 -0.00005 0.00000 0.00037 0.00037 1.95229 A24 1.97063 0.00018 0.00000 0.00442 0.00442 1.97505 A25 2.16770 0.00000 0.00000 -0.00044 -0.00045 2.16725 A26 1.59513 -0.00033 0.00000 -0.00209 -0.00210 1.59303 A27 2.11529 0.00007 0.00000 0.00039 0.00039 2.11568 A28 1.43687 0.00021 0.00000 0.00675 0.00675 1.44362 A29 1.95199 -0.00007 0.00000 -0.00093 -0.00093 1.95106 A30 1.98042 0.00013 0.00000 -0.00144 -0.00144 1.97897 A31 1.27737 0.00026 0.00000 0.00088 0.00087 1.27824 A32 1.98116 -0.00008 0.00000 0.00110 0.00110 1.98226 A33 1.86585 -0.00004 0.00000 -0.00134 -0.00133 1.86452 A34 1.99008 -0.00014 0.00000 -0.00873 -0.00873 1.98136 A35 1.86957 -0.00010 0.00000 0.00282 0.00282 1.87240 A36 2.24266 0.00014 0.00000 0.00381 0.00380 2.24646 D1 0.00295 -0.00001 0.00000 0.00025 0.00025 0.00320 D2 -2.95380 -0.00012 0.00000 -0.00581 -0.00581 -2.95961 D3 2.95876 0.00008 0.00000 0.00712 0.00713 2.96589 D4 0.00201 -0.00003 0.00000 0.00106 0.00106 0.00308 D5 -0.02787 0.00005 0.00000 0.00263 0.00263 -0.02524 D6 3.13234 0.00001 0.00000 0.00081 0.00081 3.13316 D7 -2.98056 -0.00005 0.00000 -0.00438 -0.00439 -2.98495 D8 0.17965 -0.00010 0.00000 -0.00620 -0.00620 0.17345 D9 0.65044 -0.00010 0.00000 -0.01137 -0.01137 0.63907 D10 -0.79647 0.00002 0.00000 -0.00007 -0.00006 -0.79654 D11 -2.86034 0.00001 0.00000 -0.00085 -0.00085 -2.86119 D12 -2.68333 -0.00001 0.00000 -0.00432 -0.00432 -2.68765 D13 2.15294 0.00011 0.00000 0.00698 0.00699 2.15993 D14 0.08908 0.00009 0.00000 0.00620 0.00620 0.09528 D15 0.02365 -0.00004 0.00000 -0.00300 -0.00300 0.02065 D16 -3.13593 -0.00002 0.00000 -0.00143 -0.00143 -3.13735 D17 2.97751 0.00008 0.00000 0.00326 0.00326 2.98077 D18 -0.18207 0.00010 0.00000 0.00483 0.00483 -0.17724 D19 -0.63855 0.00004 0.00000 -0.00121 -0.00121 -0.63976 D20 0.78678 0.00007 0.00000 0.00556 0.00557 0.79235 D21 2.85876 0.00002 0.00000 0.00247 0.00247 2.86123 D22 2.69425 -0.00008 0.00000 -0.00747 -0.00747 2.68678 D23 -2.16361 -0.00005 0.00000 -0.00070 -0.00069 -2.16430 D24 -0.09163 -0.00009 0.00000 -0.00379 -0.00379 -0.09542 D25 -0.02616 0.00005 0.00000 0.00292 0.00292 -0.02323 D26 3.12066 0.00003 0.00000 0.00205 0.00205 3.12271 D27 3.13420 0.00002 0.00000 0.00128 0.00128 3.13548 D28 -0.00217 0.00001 0.00000 0.00041 0.00041 -0.00176 D29 0.00070 0.00000 0.00000 0.00003 0.00003 0.00073 D30 -3.13624 -0.00001 0.00000 -0.00059 -0.00059 -3.13683 D31 3.13726 0.00001 0.00000 0.00088 0.00088 3.13814 D32 0.00032 0.00001 0.00000 0.00025 0.00025 0.00058 D33 0.02669 -0.00005 0.00000 -0.00284 -0.00284 0.02385 D34 -3.13432 0.00000 0.00000 -0.00095 -0.00095 -3.13527 D35 -3.11974 -0.00004 0.00000 -0.00220 -0.00220 -3.12194 D36 0.00244 0.00000 0.00000 -0.00031 -0.00031 0.00213 D37 0.87772 0.00010 0.00000 0.00361 0.00362 0.88134 D38 -1.03186 0.00015 0.00000 0.01311 0.01313 -1.01873 D39 2.68013 0.00007 0.00000 0.00716 0.00717 2.68730 D40 -1.28676 -0.00003 0.00000 0.00125 0.00123 -1.28553 D41 3.08684 0.00002 0.00000 0.01075 0.01074 3.09758 D42 0.51565 -0.00007 0.00000 0.00480 0.00478 0.52044 D43 3.06158 -0.00001 0.00000 0.00282 0.00283 3.06441 D44 1.15200 0.00004 0.00000 0.01233 0.01233 1.16433 D45 -1.41919 -0.00004 0.00000 0.00638 0.00638 -1.41282 D46 -0.87689 -0.00004 0.00000 -0.00266 -0.00265 -0.87954 D47 1.02133 -0.00001 0.00000 0.00035 0.00035 1.02168 D48 -2.67442 -0.00009 0.00000 -0.00077 -0.00076 -2.67519 D49 1.29319 0.00000 0.00000 -0.00323 -0.00322 1.28997 D50 -3.09177 0.00003 0.00000 -0.00021 -0.00022 -3.09199 D51 -0.50434 -0.00005 0.00000 -0.00134 -0.00133 -0.50567 D52 -3.06082 0.00001 0.00000 -0.00148 -0.00147 -3.06230 D53 -1.16260 0.00004 0.00000 0.00153 0.00153 -1.16107 D54 1.42483 -0.00004 0.00000 0.00041 0.00041 1.42524 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.033609 0.001800 NO RMS Displacement 0.005144 0.001200 NO Predicted change in Energy=-1.091124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793971 -0.716724 -0.462623 2 6 0 0.805769 0.742484 -0.419637 3 6 0 1.992887 1.400726 0.110575 4 6 0 3.067125 0.689552 0.530423 5 6 0 3.054160 -0.757697 0.490019 6 6 0 1.967875 -1.424884 0.030889 7 6 0 -0.371858 -1.381842 -0.756692 8 6 0 -0.349204 1.444581 -0.669708 9 1 0 1.985688 2.490210 0.140230 10 1 0 3.963002 1.178930 0.911195 11 1 0 3.940716 -1.283563 0.842957 12 1 0 1.940874 -2.514028 -0.000203 13 1 0 -1.108317 -1.029898 -1.472952 14 1 0 -1.094685 1.151249 -1.402571 15 16 0 -1.596191 -0.003934 0.733024 16 8 0 -1.117613 -0.048190 2.073189 17 8 0 -2.943505 0.012063 0.267526 18 1 0 -0.440949 2.490147 -0.398796 19 1 0 -0.484356 -2.439566 -0.548989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459889 0.000000 3 C 2.499910 1.457277 0.000000 4 C 2.851488 2.453396 1.355001 0.000000 5 C 2.453092 2.851891 2.434967 1.447871 0.000000 6 C 1.457084 2.500190 2.826844 2.434897 1.354974 7 C 1.374051 2.452177 3.753246 4.215916 3.698843 8 C 2.453767 1.374568 2.469040 3.698877 4.216382 9 H 3.473910 2.181790 1.089912 2.136382 3.436988 10 H 3.940004 3.453942 2.138116 1.089528 2.180345 11 H 3.453672 3.940419 3.396444 2.180372 1.089533 12 H 2.181632 3.474084 3.916666 3.436994 2.136451 13 H 2.176589 2.813278 4.246522 4.940074 4.610158 14 H 2.817774 2.178296 3.447455 4.611973 4.943570 15 S 2.765957 2.766799 3.904100 4.718950 4.717306 16 O 3.245217 3.246343 3.953027 4.520666 4.518132 17 O 3.877239 3.881078 5.130398 6.054402 6.050952 18 H 3.437023 2.146873 2.714748 4.051194 4.853274 19 H 2.147035 3.436073 4.617315 4.854846 4.053309 6 7 8 9 10 6 C 0.000000 7 C 2.469106 0.000000 8 C 3.754133 2.827852 0.000000 9 H 3.916661 4.621177 2.683480 0.000000 10 H 3.396368 5.303810 4.600538 2.494717 0.000000 11 H 2.138113 4.600742 5.304181 4.307822 2.463539 12 H 1.089922 2.683812 4.622042 5.006409 4.307851 13 H 3.446811 1.085940 2.710073 4.956448 6.023400 14 H 4.250946 2.712230 1.085759 3.696180 5.561877 15 S 3.900597 2.369995 2.370829 4.404773 5.686435 16 O 3.947976 3.216054 3.215945 4.450875 5.354316 17 O 5.122740 3.099252 3.108201 5.518547 7.033898 18 H 4.616766 3.889109 1.083984 2.485783 4.778090 19 H 2.716482 1.083778 3.888372 5.556873 5.916471 11 12 13 14 15 11 H 0.000000 12 H 2.494860 0.000000 13 H 5.560621 3.697187 0.000000 14 H 6.027103 4.961402 2.182325 0.000000 15 S 5.683914 4.398752 2.481321 2.479258 0.000000 16 O 5.350356 4.442257 3.679532 3.676967 1.423741 17 O 7.028675 5.505449 2.735483 2.739545 1.425552 18 H 5.914544 5.556413 3.740309 1.796548 2.972548 19 H 4.780702 2.487659 1.797276 3.740997 2.968508 16 17 18 19 16 O 0.000000 17 O 2.568644 0.000000 18 H 3.607179 3.584365 0.000000 19 H 3.604929 3.567156 4.932192 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 0.654762 -0.728204 -0.648124 2 6 0 0.656717 0.731681 -0.645287 3 6 0 1.804230 1.412147 -0.058912 4 6 0 2.852797 0.719956 0.448443 5 6 0 2.849453 -0.727911 0.447772 6 6 0 1.798054 -1.414689 -0.061001 7 6 0 -0.486601 -1.408886 -0.997378 8 6 0 -0.483249 1.418949 -0.988183 9 1 0 1.789872 2.501963 -0.060250 10 1 0 3.720061 1.225573 0.871853 11 1 0 3.714114 -1.237958 0.871206 12 1 0 1.778373 -2.504431 -0.063290 13 1 0 -1.177358 -1.081722 -1.768795 14 1 0 -1.178822 1.100579 -1.758697 15 16 0 -1.810508 0.001466 0.371947 16 8 0 -1.418556 -0.002626 1.740668 17 8 0 -3.125296 -0.004308 -0.178959 18 1 0 -0.597221 2.470962 -0.753026 19 1 0 -0.607051 -2.461198 -0.767798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0030295 0.7014133 0.6550710 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7137683923 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\cheletrophic reaction ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.007028 -0.000546 -0.000858 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400360249995E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0001 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 -0.000384773 -0.000180761 -0.000128582 2 6 -0.000522388 0.000648266 -0.000189382 3 6 0.000230004 0.000023337 0.000223854 4 6 -0.000128657 0.000238682 -0.000088483 5 6 -0.000106168 -0.000208875 -0.000077360 6 6 0.000303391 -0.000086386 0.000164760 7 6 0.000199194 0.000150294 -0.000089440 8 6 0.000664972 -0.000329827 -0.000076305 9 1 0.000002539 -0.000002459 0.000029566 10 1 -0.000001424 0.000015150 -0.000019354 11 1 -0.000005748 -0.000013231 -0.000005844 12 1 0.000009499 0.000000678 0.000019666 13 1 -0.000114340 -0.000103703 0.000052283 14 1 -0.000010119 -0.000024028 -0.000001294 15 16 -0.000193597 -0.000184761 0.000140965 16 8 -0.000037539 0.000028158 0.000082425 17 8 -0.000036816 0.000115263 0.000044610 18 1 0.000058672 -0.000035210 -0.000012950 19 1 0.000073298 -0.000050587 -0.000069136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664972 RMS 0.000191481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000661746 RMS 0.000093765 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06395 0.00362 0.00635 0.00884 0.01089 Eigenvalues --- 0.01187 0.01251 0.01561 0.01876 0.02183 Eigenvalues --- 0.02291 0.02632 0.02743 0.02953 0.02961 Eigenvalues --- 0.03291 0.03477 0.03608 0.03894 0.04392 Eigenvalues --- 0.04613 0.05121 0.05173 0.06163 0.09985 Eigenvalues --- 0.10251 0.10507 0.10905 0.11422 0.11533 Eigenvalues --- 0.14971 0.15329 0.16094 0.25708 0.25765 Eigenvalues --- 0.26164 0.26316 0.27015 0.27030 0.27690 Eigenvalues --- 0.28124 0.32044 0.37363 0.40002 0.47178 Eigenvalues --- 0.50056 0.51342 0.51939 0.53411 0.54339 Eigenvalues --- 0.71324 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D22 1 -0.59913 -0.57686 -0.21805 0.19422 -0.18754 D12 A31 A28 A22 D20 1 0.17387 0.16911 0.10529 0.10040 -0.09460 RFO step: Lambda0=2.586132076D-06 Lambda=-5.31423559D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00205365 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75879 0.00023 0.00000 0.00021 0.00021 2.75900 R2 2.75349 0.00025 0.00000 0.00025 0.00025 2.75374 R3 2.59658 -0.00014 0.00000 0.00032 0.00031 2.59689 R4 2.75385 0.00017 0.00000 0.00003 0.00003 2.75388 R5 2.59756 -0.00066 0.00000 -0.00144 -0.00144 2.59612 R6 2.56058 -0.00017 0.00000 -0.00008 -0.00008 2.56050 R7 2.05964 0.00000 0.00000 -0.00003 -0.00003 2.05961 R8 2.73608 0.00020 0.00000 0.00008 0.00008 2.73616 R9 2.05891 0.00000 0.00000 0.00000 0.00000 2.05891 R10 2.56053 -0.00012 0.00000 0.00002 0.00002 2.56055 R11 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05891 R12 2.05965 0.00000 0.00000 -0.00004 -0.00004 2.05961 R13 2.05213 0.00001 0.00000 0.00001 0.00001 2.05214 R14 4.47864 0.00016 0.00000 -0.00465 -0.00465 4.47399 R15 2.04804 0.00003 0.00000 0.00045 0.00045 2.04849 R16 2.05179 0.00001 0.00000 0.00007 0.00007 2.05186 R17 4.48022 0.00024 0.00000 -0.00184 -0.00183 4.47838 R18 2.04843 -0.00004 0.00000 0.00013 0.00013 2.04856 R19 2.69048 0.00006 0.00000 0.00015 0.00015 2.69063 R20 2.69390 0.00002 0.00000 0.00016 0.00016 2.69406 A1 2.05930 -0.00006 0.00000 -0.00024 -0.00024 2.05906 A2 2.09092 0.00002 0.00000 0.00043 0.00042 2.09135 A3 2.11858 0.00004 0.00000 -0.00026 -0.00026 2.11832 A4 2.05870 0.00000 0.00000 0.00026 0.00026 2.05896 A5 2.09254 -0.00005 0.00000 -0.00120 -0.00120 2.09133 A6 2.11759 0.00004 0.00000 0.00104 0.00104 2.11863 A7 2.11939 -0.00002 0.00000 -0.00017 -0.00017 2.11922 A8 2.04433 0.00003 0.00000 0.00011 0.00011 2.04445 A9 2.11935 0.00000 0.00000 0.00005 0.00005 2.11939 A10 2.10468 0.00005 0.00000 0.00004 0.00004 2.10472 A11 2.12284 -0.00004 0.00000 -0.00016 -0.00016 2.12268 A12 2.05566 -0.00001 0.00000 0.00012 0.00012 2.05578 A13 2.10461 0.00005 0.00000 0.00011 0.00011 2.10472 A14 2.05570 -0.00001 0.00000 0.00009 0.00009 2.05579 A15 2.12287 -0.00004 0.00000 -0.00020 -0.00020 2.12267 A16 2.11923 -0.00003 0.00000 -0.00004 -0.00004 2.11919 A17 2.04434 0.00003 0.00000 0.00019 0.00019 2.04453 A18 2.11949 0.00000 0.00000 -0.00015 -0.00015 2.11934 A19 2.16481 0.00004 0.00000 0.00165 0.00165 2.16646 A20 1.59316 0.00000 0.00000 0.00125 0.00125 1.59441 A21 2.11703 0.00000 0.00000 -0.00150 -0.00150 2.11553 A22 1.44630 0.00000 0.00000 0.00029 0.00029 1.44659 A23 1.95229 -0.00004 0.00000 -0.00106 -0.00107 1.95123 A24 1.97505 0.00004 0.00000 0.00166 0.00166 1.97671 A25 2.16725 0.00006 0.00000 0.00140 0.00140 2.16866 A26 1.59303 0.00012 0.00000 0.00070 0.00070 1.59373 A27 2.11568 -0.00010 0.00000 -0.00110 -0.00110 2.11458 A28 1.44362 -0.00003 0.00000 0.00102 0.00102 1.44464 A29 1.95106 0.00003 0.00000 -0.00070 -0.00070 1.95036 A30 1.97897 -0.00004 0.00000 -0.00013 -0.00013 1.97884 A31 1.27824 -0.00013 0.00000 0.00049 0.00049 1.27873 A32 1.98226 0.00009 0.00000 0.00103 0.00103 1.98329 A33 1.86452 0.00006 0.00000 0.00080 0.00080 1.86532 A34 1.98136 -0.00002 0.00000 0.00057 0.00057 1.98193 A35 1.87240 0.00006 0.00000 -0.00109 -0.00109 1.87131 A36 2.24646 -0.00007 0.00000 -0.00104 -0.00104 2.24542 D1 0.00320 -0.00003 0.00000 -0.00196 -0.00196 0.00124 D2 -2.95961 -0.00004 0.00000 -0.00265 -0.00265 -2.96227 D3 2.96589 -0.00001 0.00000 -0.00246 -0.00246 2.96344 D4 0.00308 -0.00002 0.00000 -0.00315 -0.00315 -0.00007 D5 -0.02524 0.00000 0.00000 0.00022 0.00022 -0.02502 D6 3.13316 0.00001 0.00000 0.00030 0.00030 3.13346 D7 -2.98495 -0.00002 0.00000 0.00064 0.00064 -2.98430 D8 0.17345 -0.00002 0.00000 0.00073 0.00073 0.17418 D9 0.63907 -0.00004 0.00000 0.00360 0.00361 0.64267 D10 -0.79654 -0.00004 0.00000 0.00252 0.00252 -0.79402 D11 -2.86119 -0.00009 0.00000 0.00014 0.00014 -2.86105 D12 -2.68765 -0.00002 0.00000 0.00310 0.00310 -2.68455 D13 2.15993 -0.00002 0.00000 0.00201 0.00201 2.16194 D14 0.09528 -0.00007 0.00000 -0.00037 -0.00036 0.09491 D15 0.02065 0.00005 0.00000 0.00248 0.00247 0.02313 D16 -3.13735 0.00002 0.00000 0.00191 0.00191 -3.13545 D17 2.98077 0.00005 0.00000 0.00293 0.00293 2.98370 D18 -0.17724 0.00002 0.00000 0.00237 0.00237 -0.17487 D19 -0.63976 0.00000 0.00000 -0.00087 -0.00087 -0.64063 D20 0.79235 0.00004 0.00000 0.00074 0.00074 0.79309 D21 2.86123 0.00004 0.00000 0.00068 0.00068 2.86192 D22 2.68678 0.00000 0.00000 -0.00149 -0.00149 2.68529 D23 -2.16430 0.00004 0.00000 0.00012 0.00012 -2.16418 D24 -0.09542 0.00004 0.00000 0.00006 0.00006 -0.09536 D25 -0.02323 -0.00003 0.00000 -0.00118 -0.00117 -0.02441 D26 3.12271 -0.00003 0.00000 -0.00109 -0.00108 3.12163 D27 3.13548 0.00000 0.00000 -0.00059 -0.00059 3.13489 D28 -0.00176 0.00000 0.00000 -0.00050 -0.00050 -0.00226 D29 0.00073 0.00000 0.00000 -0.00068 -0.00068 0.00005 D30 -3.13683 0.00001 0.00000 -0.00033 -0.00033 -3.13716 D31 3.13814 -0.00001 0.00000 -0.00077 -0.00077 3.13737 D32 0.00058 0.00000 0.00000 -0.00042 -0.00042 0.00016 D33 0.02385 0.00002 0.00000 0.00115 0.00115 0.02499 D34 -3.13527 0.00001 0.00000 0.00106 0.00106 -3.13422 D35 -3.12194 0.00001 0.00000 0.00078 0.00078 -3.12116 D36 0.00213 0.00000 0.00000 0.00069 0.00069 0.00282 D37 0.88134 -0.00008 0.00000 -0.00155 -0.00155 0.87978 D38 -1.01873 0.00000 0.00000 -0.00219 -0.00219 -1.02092 D39 2.68730 -0.00006 0.00000 -0.00279 -0.00279 2.68451 D40 -1.28553 -0.00011 0.00000 -0.00303 -0.00303 -1.28856 D41 3.09758 -0.00003 0.00000 -0.00367 -0.00367 3.09392 D42 0.52044 -0.00010 0.00000 -0.00427 -0.00427 0.51616 D43 3.06441 -0.00007 0.00000 -0.00204 -0.00204 3.06236 D44 1.16433 0.00001 0.00000 -0.00268 -0.00268 1.16166 D45 -1.41282 -0.00005 0.00000 -0.00328 -0.00328 -1.41610 D46 -0.87954 -0.00007 0.00000 -0.00042 -0.00042 -0.87997 D47 1.02168 -0.00002 0.00000 0.00079 0.00079 1.02248 D48 -2.67519 -0.00009 0.00000 -0.00166 -0.00166 -2.67685 D49 1.28997 -0.00003 0.00000 0.00084 0.00084 1.29081 D50 -3.09199 0.00002 0.00000 0.00205 0.00205 -3.08993 D51 -0.50567 -0.00005 0.00000 -0.00040 -0.00040 -0.50608 D52 -3.06230 -0.00001 0.00000 0.00049 0.00049 -3.06180 D53 -1.16107 0.00004 0.00000 0.00171 0.00171 -1.15936 D54 1.42524 -0.00003 0.00000 -0.00075 -0.00075 1.42450 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.007862 0.001800 NO RMS Displacement 0.002053 0.001200 NO Predicted change in Energy=-1.363759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793703 -0.716445 -0.461956 2 6 0 0.805851 0.742857 -0.418437 3 6 0 1.992655 1.400943 0.112711 4 6 0 3.067577 0.689589 0.530366 5 6 0 3.055140 -0.757650 0.487963 6 6 0 1.968375 -1.424784 0.029855 7 6 0 -0.372646 -1.381827 -0.754140 8 6 0 -0.348767 1.443552 -0.669883 9 1 0 1.984844 2.490350 0.144390 10 1 0 3.963591 1.178906 0.910892 11 1 0 3.942364 -1.283732 0.838881 12 1 0 1.941658 -2.513900 -0.001692 13 1 0 -1.109977 -1.032911 -1.470995 14 1 0 -1.093481 1.151241 -1.403987 15 16 0 -1.596886 -0.003686 0.731520 16 8 0 -1.121357 -0.046682 2.072894 17 8 0 -2.943690 0.014443 0.264374 18 1 0 -0.440484 2.489234 -0.399131 19 1 0 -0.483083 -2.439881 -0.545770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460002 0.000000 3 C 2.500212 1.457292 0.000000 4 C 2.851691 2.453258 1.354961 0.000000 5 C 2.453190 2.851734 2.434997 1.447913 0.000000 6 C 1.457215 2.500219 2.827046 2.435021 1.354987 7 C 1.374217 2.452719 3.753649 4.216142 3.698937 8 C 2.452358 1.373805 2.469115 3.698712 4.215742 9 H 3.474192 2.181865 1.089896 2.136359 3.437017 10 H 3.940211 3.453778 2.137986 1.089528 2.180459 11 H 3.453702 3.940257 3.396493 2.180465 1.089528 12 H 2.181854 3.474220 3.916846 3.437022 2.136357 13 H 2.177684 2.816314 4.249482 4.942106 4.611018 14 H 2.817292 2.178427 3.447747 4.611859 4.943116 15 S 2.765380 2.766383 3.903935 4.719991 4.719018 16 O 3.246768 3.247188 3.954112 4.524230 4.523341 17 O 3.876836 3.880190 5.129608 6.054908 6.052444 18 H 3.435629 2.145590 2.714134 4.050825 4.852688 19 H 2.146494 3.436187 4.616795 4.853744 4.051854 6 7 8 9 10 6 C 0.000000 7 C 2.469184 0.000000 8 C 3.753150 2.826735 0.000000 9 H 3.916844 4.621566 2.684133 0.000000 10 H 3.396515 5.304021 4.600579 2.494565 0.000000 11 H 2.138002 4.600723 5.303608 4.307888 2.463782 12 H 1.089901 2.683984 4.621034 5.006569 4.307881 13 H 3.447081 1.085947 2.711842 4.959915 6.025497 14 H 4.250502 2.712625 1.085796 3.696859 5.561781 15 S 3.901659 2.367535 2.369858 4.403831 5.687671 16 O 3.952166 3.214856 3.215667 4.450185 5.358079 17 O 5.123939 3.097935 3.106254 5.516789 7.034521 18 H 4.615860 3.887897 1.084053 2.485484 4.777970 19 H 2.715034 1.084017 3.887736 5.556452 5.915267 11 12 13 14 15 11 H 0.000000 12 H 2.494534 0.000000 13 H 5.560988 3.696574 0.000000 14 H 6.026548 4.961024 2.185242 0.000000 15 S 5.686241 4.400008 2.479406 2.479447 0.000000 16 O 5.356711 4.446699 3.678576 3.677566 1.423819 17 O 7.030864 5.507262 2.733305 2.738432 1.425634 18 H 5.914161 5.555530 3.742008 1.796209 2.971580 19 H 4.778966 2.486135 1.796831 3.742362 2.967672 16 17 18 19 16 O 0.000000 17 O 2.568147 0.000000 18 H 3.606295 3.582021 0.000000 19 H 3.604469 3.568560 4.931480 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 0.654882 -0.728937 -0.646241 2 6 0 0.656733 0.731063 -0.644828 3 6 0 1.803788 1.412520 -0.058670 4 6 0 2.853472 0.721078 0.447286 5 6 0 2.851199 -0.726833 0.446614 6 6 0 1.799358 -1.414522 -0.060045 7 6 0 -0.486988 -1.410631 -0.992506 8 6 0 -0.483045 1.416100 -0.989749 9 1 0 1.788377 2.502307 -0.059498 10 1 0 3.720822 1.227451 0.869614 11 1 0 3.716882 -1.236328 0.868609 12 1 0 1.780302 -2.504255 -0.061295 13 1 0 -1.178800 -1.087760 -1.764795 14 1 0 -1.177831 1.097478 -1.760920 15 16 0 -1.810694 0.001308 0.371111 16 8 0 -1.421612 0.000453 1.740737 17 8 0 -3.124979 -0.003502 -0.181216 18 1 0 -0.597238 2.468509 -0.756155 19 1 0 -0.605077 -2.462962 -0.760673 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0045372 0.7012230 0.6547852 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7152055368 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\cheletrophic reaction ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000696 0.000091 -0.000067 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400265958308E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 1.0001 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 -0.000080446 -0.000062744 0.000003593 2 6 0.000155010 -0.000210623 -0.000138454 3 6 0.000121402 0.000006342 0.000120199 4 6 -0.000069225 0.000121217 -0.000066239 5 6 -0.000088751 -0.000121793 -0.000049477 6 6 0.000161628 -0.000006235 0.000105449 7 6 0.000116836 0.000010374 -0.000058716 8 6 -0.000163920 0.000337605 -0.000055067 9 1 -0.000005471 0.000001476 0.000021807 10 1 0.000003432 -0.000001598 -0.000003071 11 1 0.000002114 0.000001685 0.000003452 12 1 -0.000000721 -0.000001406 0.000000632 13 1 -0.000022699 -0.000024263 0.000026195 14 1 0.000034191 -0.000079397 -0.000008620 15 16 -0.000093050 -0.000097361 0.000060182 16 8 -0.000013849 0.000008972 0.000047800 17 8 -0.000044985 0.000080553 0.000036944 18 1 -0.000030415 0.000029456 -0.000007529 19 1 0.000018919 0.000007740 -0.000039081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337605 RMS 0.000086093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267273 RMS 0.000042822 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05672 0.00052 0.00433 0.00663 0.01180 Eigenvalues --- 0.01207 0.01277 0.01576 0.01955 0.02179 Eigenvalues --- 0.02310 0.02642 0.02743 0.02954 0.02963 Eigenvalues --- 0.03216 0.03501 0.03583 0.03814 0.04436 Eigenvalues --- 0.04683 0.05129 0.05178 0.06066 0.10196 Eigenvalues --- 0.10301 0.10534 0.10905 0.11422 0.11546 Eigenvalues --- 0.14977 0.15344 0.16114 0.25712 0.25767 Eigenvalues --- 0.26172 0.26319 0.27023 0.27059 0.27691 Eigenvalues --- 0.28124 0.32142 0.37626 0.40351 0.47283 Eigenvalues --- 0.50056 0.51345 0.52000 0.53464 0.54339 Eigenvalues --- 0.71342 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D22 1 -0.60979 -0.55760 -0.22839 0.18296 -0.17417 A31 D12 D20 A22 D21 1 0.16701 0.15816 -0.11768 0.11245 -0.09778 RFO step: Lambda0=4.170658233D-07 Lambda=-1.35053917D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02490184 RMS(Int)= 0.00021167 Iteration 2 RMS(Cart)= 0.00029666 RMS(Int)= 0.00004913 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75900 0.00003 0.00000 -0.00391 -0.00396 2.75504 R2 2.75374 0.00010 0.00000 0.00241 0.00240 2.75614 R3 2.59689 -0.00003 0.00000 0.00046 0.00045 2.59734 R4 2.75388 0.00009 0.00000 0.00127 0.00123 2.75511 R5 2.59612 0.00027 0.00000 0.00772 0.00773 2.60384 R6 2.56050 -0.00009 0.00000 -0.00224 -0.00223 2.55828 R7 2.05961 0.00000 0.00000 0.00001 0.00001 2.05962 R8 2.73616 0.00008 0.00000 0.00156 0.00161 2.73777 R9 2.05891 0.00000 0.00000 0.00005 0.00005 2.05896 R10 2.56055 -0.00010 0.00000 -0.00276 -0.00272 2.55784 R11 2.05891 0.00000 0.00000 0.00011 0.00011 2.05902 R12 2.05961 0.00000 0.00000 -0.00010 -0.00010 2.05951 R13 2.05214 -0.00001 0.00000 -0.00117 -0.00117 2.05097 R14 4.47399 0.00015 0.00000 0.01152 0.01150 4.48549 R15 2.04849 -0.00002 0.00000 0.00081 0.00081 2.04931 R16 2.05186 0.00000 0.00000 0.00105 0.00105 2.05291 R17 4.47838 0.00012 0.00000 -0.02119 -0.02116 4.45722 R18 2.04856 0.00003 0.00000 -0.00067 -0.00067 2.04790 R19 2.69063 0.00004 0.00000 0.00094 0.00094 2.69157 R20 2.69406 0.00003 0.00000 0.00096 0.00096 2.69502 A1 2.05906 -0.00001 0.00000 0.00013 0.00005 2.05911 A2 2.09135 -0.00002 0.00000 -0.00024 -0.00035 2.09099 A3 2.11832 0.00003 0.00000 0.00016 0.00035 2.11867 A4 2.05896 -0.00001 0.00000 0.00066 0.00055 2.05951 A5 2.09133 0.00002 0.00000 0.00111 0.00104 2.09238 A6 2.11863 -0.00001 0.00000 -0.00182 -0.00164 2.11699 A7 2.11922 -0.00001 0.00000 -0.00093 -0.00108 2.11814 A8 2.04445 0.00001 0.00000 0.00039 0.00046 2.04491 A9 2.11939 0.00000 0.00000 0.00053 0.00060 2.11999 A10 2.10472 0.00002 0.00000 0.00013 0.00007 2.10479 A11 2.12268 -0.00001 0.00000 0.00027 0.00029 2.12297 A12 2.05578 -0.00001 0.00000 -0.00041 -0.00038 2.05539 A13 2.10472 0.00002 0.00000 0.00018 0.00016 2.10488 A14 2.05579 -0.00001 0.00000 -0.00052 -0.00051 2.05527 A15 2.12267 -0.00001 0.00000 0.00034 0.00035 2.12302 A16 2.11919 -0.00001 0.00000 -0.00067 -0.00075 2.11844 A17 2.04453 0.00001 0.00000 -0.00011 -0.00007 2.04446 A18 2.11934 0.00001 0.00000 0.00076 0.00079 2.12014 A19 2.16646 0.00003 0.00000 0.01059 0.01054 2.17700 A20 1.59441 0.00005 0.00000 0.00830 0.00817 1.60258 A21 2.11553 -0.00003 0.00000 -0.00749 -0.00746 2.10807 A22 1.44659 -0.00003 0.00000 -0.00502 -0.00499 1.44159 A23 1.95123 -0.00001 0.00000 -0.00555 -0.00554 1.94569 A24 1.97671 0.00001 0.00000 0.00635 0.00643 1.98313 A25 2.16866 -0.00006 0.00000 -0.01242 -0.01251 2.15615 A26 1.59373 -0.00002 0.00000 0.00323 0.00318 1.59691 A27 2.11458 0.00005 0.00000 0.00625 0.00629 2.12087 A28 1.44464 0.00000 0.00000 0.00912 0.00925 1.45389 A29 1.95036 0.00002 0.00000 0.00240 0.00239 1.95275 A30 1.97884 0.00000 0.00000 -0.00487 -0.00488 1.97397 A31 1.27873 0.00000 0.00000 0.00219 0.00217 1.28090 A32 1.98329 0.00000 0.00000 -0.00794 -0.00797 1.97533 A33 1.86532 0.00006 0.00000 0.02052 0.02059 1.88590 A34 1.98193 0.00002 0.00000 0.00233 0.00230 1.98422 A35 1.87131 -0.00002 0.00000 -0.00766 -0.00766 1.86365 A36 2.24542 -0.00004 0.00000 -0.00528 -0.00536 2.24006 D1 0.00124 -0.00001 0.00000 -0.02957 -0.02956 -0.02832 D2 -2.96227 0.00001 0.00000 -0.02906 -0.02907 -2.99133 D3 2.96344 -0.00001 0.00000 -0.02927 -0.02923 2.93420 D4 -0.00007 0.00001 0.00000 -0.02876 -0.02874 -0.02881 D5 -0.02502 -0.00001 0.00000 0.00809 0.00807 -0.01695 D6 3.13346 0.00000 0.00000 0.00924 0.00924 -3.14049 D7 -2.98430 -0.00001 0.00000 0.00783 0.00782 -2.97648 D8 0.17418 0.00000 0.00000 0.00898 0.00898 0.18316 D9 0.64267 0.00000 0.00000 0.02686 0.02685 0.66952 D10 -0.79402 0.00000 0.00000 0.02799 0.02798 -0.76604 D11 -2.86105 -0.00003 0.00000 0.01707 0.01710 -2.84395 D12 -2.68455 0.00000 0.00000 0.02716 0.02715 -2.65740 D13 2.16194 0.00000 0.00000 0.02830 0.02828 2.19022 D14 0.09491 -0.00003 0.00000 0.01737 0.01740 0.11231 D15 0.02313 0.00003 0.00000 0.03349 0.03349 0.05661 D16 -3.13545 0.00002 0.00000 0.03251 0.03251 -3.10293 D17 2.98370 0.00001 0.00000 0.03329 0.03328 3.01698 D18 -0.17487 0.00000 0.00000 0.03231 0.03231 -0.14256 D19 -0.64063 0.00000 0.00000 0.00095 0.00100 -0.63963 D20 0.79309 -0.00001 0.00000 0.01510 0.01509 0.80819 D21 2.86192 -0.00001 0.00000 0.01362 0.01362 2.87554 D22 2.68529 0.00003 0.00000 0.00121 0.00127 2.68655 D23 -2.16418 0.00001 0.00000 0.01535 0.01536 -2.14882 D24 -0.09536 0.00001 0.00000 0.01388 0.01389 -0.08146 D25 -0.02441 -0.00002 0.00000 -0.01473 -0.01472 -0.03913 D26 3.12163 -0.00001 0.00000 -0.01079 -0.01077 3.11085 D27 3.13489 -0.00001 0.00000 -0.01371 -0.01371 3.12119 D28 -0.00226 0.00000 0.00000 -0.00976 -0.00976 -0.01202 D29 0.00005 0.00000 0.00000 -0.00833 -0.00832 -0.00826 D30 -3.13716 0.00001 0.00000 -0.00688 -0.00687 3.13916 D31 3.13737 -0.00001 0.00000 -0.01212 -0.01211 3.12526 D32 0.00016 0.00000 0.00000 -0.01068 -0.01067 -0.01051 D33 0.02499 0.00001 0.00000 0.01133 0.01133 0.03632 D34 -3.13422 0.00000 0.00000 0.01011 0.01011 -3.12411 D35 -3.12116 0.00001 0.00000 0.00982 0.00983 -3.11132 D36 0.00282 0.00000 0.00000 0.00861 0.00861 0.01143 D37 0.87978 0.00003 0.00000 -0.01050 -0.01060 0.86919 D38 -1.02092 0.00001 0.00000 -0.01520 -0.01523 -1.03615 D39 2.68451 -0.00001 0.00000 -0.02304 -0.02310 2.66141 D40 -1.28856 0.00001 0.00000 -0.02035 -0.02040 -1.30897 D41 3.09392 -0.00001 0.00000 -0.02505 -0.02504 3.06888 D42 0.51616 -0.00003 0.00000 -0.03289 -0.03291 0.48325 D43 3.06236 0.00003 0.00000 -0.01242 -0.01245 3.04991 D44 1.16166 0.00001 0.00000 -0.01712 -0.01709 1.14457 D45 -1.41610 -0.00001 0.00000 -0.02496 -0.02496 -1.44105 D46 -0.87997 0.00005 0.00000 0.00347 0.00350 -0.87647 D47 1.02248 0.00005 0.00000 -0.00490 -0.00491 1.01757 D48 -2.67685 -0.00002 0.00000 -0.02092 -0.02088 -2.69773 D49 1.29081 -0.00001 0.00000 -0.01006 -0.01003 1.28078 D50 -3.08993 -0.00001 0.00000 -0.01842 -0.01843 -3.10836 D51 -0.50608 -0.00008 0.00000 -0.03444 -0.03440 -0.54048 D52 -3.06180 0.00001 0.00000 -0.00379 -0.00377 -3.06557 D53 -1.15936 0.00001 0.00000 -0.01216 -0.01217 -1.17153 D54 1.42450 -0.00006 0.00000 -0.02818 -0.02814 1.39636 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.111295 0.001800 NO RMS Displacement 0.024884 0.001200 NO Predicted change in Energy=-6.572823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796889 -0.721269 -0.458201 2 6 0 0.805351 0.735829 -0.410426 3 6 0 1.983165 1.395811 0.139816 4 6 0 3.067378 0.687903 0.534879 5 6 0 3.068422 -0.759212 0.465779 6 6 0 1.981944 -1.428238 0.014043 7 6 0 -0.372108 -1.388945 -0.735286 8 6 0 -0.349842 1.438183 -0.676558 9 1 0 1.959905 2.483615 0.203285 10 1 0 3.960721 1.178291 0.920346 11 1 0 3.966334 -1.282261 0.793465 12 1 0 1.961300 -2.517046 -0.028785 13 1 0 -1.115719 -1.061356 -1.454774 14 1 0 -1.077165 1.135912 -1.424752 15 16 0 -1.609527 0.017299 0.722568 16 8 0 -1.143432 -0.021054 2.067918 17 8 0 -2.955472 0.065246 0.253513 18 1 0 -0.448149 2.485932 -0.417786 19 1 0 -0.474609 -2.445023 -0.511188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457906 0.000000 3 C 2.499380 1.457940 0.000000 4 C 2.850805 2.452074 1.353782 0.000000 5 C 2.452559 2.850330 2.434781 1.448764 0.000000 6 C 1.458484 2.499547 2.826848 2.434643 1.353550 7 C 1.374453 2.450838 3.750731 4.213867 3.698158 8 C 2.454771 1.377895 2.472081 3.702416 4.221138 9 H 3.472960 2.182748 1.089902 2.135658 3.437098 10 H 3.939360 3.452982 2.137116 1.089554 2.180997 11 H 3.453515 3.938764 3.395922 2.180948 1.089589 12 H 2.182903 3.473192 3.916548 3.436978 2.135484 13 H 2.183320 2.830379 4.264208 4.951457 4.613768 14 H 2.809879 2.175497 3.446889 4.606311 4.934724 15 S 2.780384 2.762534 3.891957 4.728465 4.748907 16 O 3.261353 3.242347 3.937092 4.536931 4.566338 17 O 3.899405 3.877407 5.116002 6.061485 6.083757 18 H 3.440623 2.152714 2.722237 4.061946 4.865997 19 H 2.142625 3.430199 4.606133 4.843051 4.043450 6 7 8 9 10 6 C 0.000000 7 C 2.470749 0.000000 8 C 3.759059 2.827825 0.000000 9 H 3.916490 4.616917 2.683650 0.000000 10 H 3.395723 5.301436 4.604193 2.494256 0.000000 11 H 2.136963 4.601145 5.309534 4.307655 2.463828 12 H 1.089845 2.686363 4.626534 5.006043 4.307441 13 H 3.447832 1.085328 2.727614 4.977493 6.035516 14 H 4.243011 2.710604 1.086353 3.700081 5.557119 15 S 3.935765 2.373619 2.358658 4.369578 5.693389 16 O 3.995816 3.213101 3.208006 4.402377 5.367283 17 O 5.163906 3.125087 3.088575 5.478318 7.036851 18 H 4.627370 3.888607 1.083700 2.486857 4.789431 19 H 2.710050 1.084448 3.888727 5.543356 5.903375 11 12 13 14 15 11 H 0.000000 12 H 2.494183 0.000000 13 H 5.561533 3.690600 0.000000 14 H 6.017054 4.952282 2.197811 0.000000 15 S 5.725741 4.442774 2.479548 2.479049 0.000000 16 O 5.415218 4.501721 3.673195 3.679906 1.424319 17 O 7.072392 5.560807 2.751757 2.736958 1.426142 18 H 5.929087 5.566557 3.755562 1.797831 2.956917 19 H 4.772432 2.484260 1.793297 3.744432 2.978795 16 17 18 19 16 O 0.000000 17 O 2.565737 0.000000 18 H 3.598211 3.549230 0.000000 19 H 3.602046 3.611219 4.931910 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 0.669594 -0.749930 -0.620991 2 6 0 0.650871 0.707496 -0.653353 3 6 0 1.780164 1.419718 -0.067667 4 6 0 2.848587 0.756059 0.433087 5 6 0 2.877988 -0.692363 0.444244 6 6 0 1.833710 -1.406457 -0.037056 7 6 0 -0.468169 -1.454882 -0.933497 8 6 0 -0.496497 1.371162 -1.029770 9 1 0 1.734901 2.508679 -0.065977 10 1 0 3.707326 1.284364 0.846112 11 1 0 3.761745 -1.178844 0.855965 12 1 0 1.833865 -2.496183 -0.020874 13 1 0 -1.169771 -1.181639 -1.715180 14 1 0 -1.169591 1.014366 -1.804240 15 16 0 -1.819032 0.003108 0.364001 16 8 0 -1.438991 0.046918 1.735983 17 8 0 -3.132982 -0.001338 -0.190432 18 1 0 -0.628418 2.429197 -0.835951 19 1 0 -0.567235 -2.499132 -0.658261 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0146060 0.6978188 0.6506824 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5341995858 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\cheletrophic reaction ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.013765 0.000743 -0.003579 Ang= 1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.409447115328E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0001 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 0.000232319 0.000197709 0.000716930 2 6 -0.001684712 0.002753098 -0.000133324 3 6 -0.001501483 0.000416265 -0.001108703 4 6 0.001077185 -0.001157610 0.000578949 5 6 0.001352555 0.001205069 0.000397808 6 6 -0.001972246 -0.000366684 -0.000498025 7 6 -0.000842552 -0.000884823 0.000002789 8 6 0.001824438 -0.002614225 0.000610427 9 1 0.000046471 0.000025893 -0.000273146 10 1 -0.000003948 -0.000047116 0.000107068 11 1 -0.000015892 0.000039191 0.000144169 12 1 -0.000039573 -0.000007619 -0.000102743 13 1 0.000250679 0.000726141 0.000216971 14 1 -0.000095610 0.000409215 -0.000086625 15 16 0.000992753 0.000016357 -0.000574933 16 8 -0.000025033 0.000044105 -0.000195172 17 8 0.000313774 -0.000278618 -0.000076309 18 1 0.000220529 -0.000342350 0.000357013 19 1 -0.000129655 -0.000133997 -0.000083143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002753098 RMS 0.000838718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003036882 RMS 0.000437604 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05501 0.00247 0.00592 0.00689 0.01153 Eigenvalues --- 0.01215 0.01329 0.01572 0.01950 0.02264 Eigenvalues --- 0.02273 0.02637 0.02739 0.02842 0.02952 Eigenvalues --- 0.03294 0.03536 0.03588 0.03819 0.04477 Eigenvalues --- 0.04641 0.05131 0.05207 0.06056 0.10281 Eigenvalues --- 0.10344 0.10530 0.10905 0.11424 0.11558 Eigenvalues --- 0.14983 0.15346 0.16113 0.25719 0.25768 Eigenvalues --- 0.26178 0.26319 0.27031 0.27077 0.27691 Eigenvalues --- 0.28123 0.32195 0.37768 0.40537 0.47494 Eigenvalues --- 0.50055 0.51346 0.52021 0.53496 0.54333 Eigenvalues --- 0.71303 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D12 1 -0.58235 -0.57948 -0.22726 0.20246 0.18316 D22 A31 A22 D20 R5 1 -0.17854 0.16839 0.10769 -0.10622 0.10439 RFO step: Lambda0=1.344360112D-05 Lambda=-1.94719478D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02260515 RMS(Int)= 0.00017337 Iteration 2 RMS(Cart)= 0.00024478 RMS(Int)= 0.00004070 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75504 0.00041 0.00000 0.00372 0.00367 2.75871 R2 2.75614 -0.00073 0.00000 -0.00226 -0.00226 2.75387 R3 2.59734 0.00028 0.00000 -0.00024 -0.00025 2.59709 R4 2.75511 -0.00067 0.00000 -0.00117 -0.00120 2.75391 R5 2.60384 -0.00304 0.00000 -0.00684 -0.00683 2.59702 R6 2.55828 0.00141 0.00000 0.00216 0.00217 2.56045 R7 2.05962 0.00001 0.00000 -0.00002 -0.00002 2.05960 R8 2.73777 -0.00054 0.00000 -0.00157 -0.00153 2.73624 R9 2.05896 0.00001 0.00000 -0.00004 -0.00004 2.05892 R10 2.55784 0.00160 0.00000 0.00258 0.00261 2.56045 R11 2.05902 0.00001 0.00000 -0.00010 -0.00010 2.05892 R12 2.05951 0.00001 0.00000 0.00008 0.00008 2.05959 R13 2.05097 -0.00010 0.00000 0.00100 0.00100 2.05197 R14 4.48549 -0.00115 0.00000 -0.00991 -0.00992 4.47557 R15 2.04931 0.00013 0.00000 -0.00083 -0.00083 2.04848 R16 2.05291 0.00001 0.00000 -0.00089 -0.00089 2.05202 R17 4.45722 -0.00068 0.00000 0.01764 0.01766 4.47488 R18 2.04790 -0.00027 0.00000 0.00058 0.00058 2.04848 R19 2.69157 -0.00019 0.00000 -0.00077 -0.00077 2.69080 R20 2.69502 -0.00028 0.00000 -0.00081 -0.00081 2.69421 A1 2.05911 0.00007 0.00000 0.00010 0.00004 2.05915 A2 2.09099 0.00017 0.00000 0.00039 0.00029 2.09128 A3 2.11867 -0.00023 0.00000 -0.00042 -0.00026 2.11841 A4 2.05951 0.00016 0.00000 -0.00039 -0.00048 2.05902 A5 2.09238 -0.00007 0.00000 -0.00097 -0.00103 2.09135 A6 2.11699 -0.00010 0.00000 0.00127 0.00142 2.11841 A7 2.11814 0.00004 0.00000 0.00105 0.00093 2.11907 A8 2.04491 -0.00009 0.00000 -0.00046 -0.00040 2.04450 A9 2.11999 0.00005 0.00000 -0.00057 -0.00051 2.11948 A10 2.10479 -0.00016 0.00000 0.00002 -0.00003 2.10476 A11 2.12297 0.00013 0.00000 -0.00025 -0.00023 2.12274 A12 2.05539 0.00002 0.00000 0.00026 0.00028 2.05567 A13 2.10488 -0.00015 0.00000 -0.00012 -0.00013 2.10475 A14 2.05527 0.00001 0.00000 0.00040 0.00041 2.05568 A15 2.12302 0.00013 0.00000 -0.00028 -0.00027 2.12275 A16 2.11844 0.00004 0.00000 0.00066 0.00060 2.11904 A17 2.04446 -0.00010 0.00000 0.00003 0.00006 2.04452 A18 2.12014 0.00006 0.00000 -0.00068 -0.00065 2.11949 A19 2.17700 -0.00051 0.00000 -0.01004 -0.01008 2.16692 A20 1.60258 -0.00066 0.00000 -0.00786 -0.00798 1.59460 A21 2.10807 0.00046 0.00000 0.00701 0.00704 2.11512 A22 1.44159 0.00019 0.00000 0.00373 0.00375 1.44534 A23 1.94569 0.00015 0.00000 0.00540 0.00541 1.95110 A24 1.98313 0.00008 0.00000 -0.00507 -0.00501 1.97813 A25 2.15615 0.00045 0.00000 0.01096 0.01089 2.16704 A26 1.59691 0.00016 0.00000 -0.00254 -0.00259 1.59433 A27 2.12087 -0.00043 0.00000 -0.00579 -0.00576 2.11511 A28 1.45389 0.00004 0.00000 -0.00792 -0.00782 1.44607 A29 1.95275 -0.00001 0.00000 -0.00178 -0.00179 1.95096 A30 1.97397 -0.00009 0.00000 0.00386 0.00385 1.97782 A31 1.28090 0.00010 0.00000 -0.00179 -0.00181 1.27909 A32 1.97533 0.00016 0.00000 0.00733 0.00730 1.98263 A33 1.88590 -0.00036 0.00000 -0.01774 -0.01769 1.86821 A34 1.98422 -0.00005 0.00000 -0.00149 -0.00153 1.98270 A35 1.86365 0.00001 0.00000 0.00603 0.00604 1.86969 A36 2.24006 0.00012 0.00000 0.00440 0.00435 2.24441 D1 -0.02832 0.00012 0.00000 0.02670 0.02671 -0.00161 D2 -2.99133 0.00014 0.00000 0.02714 0.02714 -2.96420 D3 2.93420 0.00018 0.00000 0.02710 0.02713 2.96133 D4 -0.02881 0.00020 0.00000 0.02754 0.02756 -0.00125 D5 -0.01695 0.00004 0.00000 -0.00768 -0.00769 -0.02464 D6 -3.14049 0.00002 0.00000 -0.00845 -0.00846 3.13424 D7 -2.97648 -0.00007 0.00000 -0.00818 -0.00818 -2.98467 D8 0.18316 -0.00008 0.00000 -0.00895 -0.00895 0.17422 D9 0.66952 -0.00047 0.00000 -0.02639 -0.02639 0.64313 D10 -0.76604 -0.00028 0.00000 -0.02610 -0.02611 -0.79216 D11 -2.84395 -0.00009 0.00000 -0.01699 -0.01696 -2.86091 D12 -2.65740 -0.00038 0.00000 -0.02592 -0.02593 -2.68332 D13 2.19022 -0.00019 0.00000 -0.02563 -0.02564 2.16458 D14 0.11231 0.00001 0.00000 -0.01652 -0.01649 0.09582 D15 0.05661 -0.00023 0.00000 -0.02975 -0.02975 0.02686 D16 -3.10293 -0.00015 0.00000 -0.02873 -0.02873 -3.13166 D17 3.01698 -0.00025 0.00000 -0.03045 -0.03046 2.98652 D18 -0.14256 -0.00017 0.00000 -0.02942 -0.02943 -0.17199 D19 -0.63963 -0.00018 0.00000 -0.00251 -0.00248 -0.64211 D20 0.80819 -0.00006 0.00000 -0.01432 -0.01432 0.79387 D21 2.87554 -0.00021 0.00000 -0.01350 -0.01350 2.86204 D22 2.68655 -0.00019 0.00000 -0.00187 -0.00182 2.68473 D23 -2.14882 -0.00006 0.00000 -0.01368 -0.01367 -2.16248 D24 -0.08146 -0.00021 0.00000 -0.01286 -0.01284 -0.09431 D25 -0.03913 0.00018 0.00000 0.01269 0.01270 -0.02643 D26 3.11085 0.00015 0.00000 0.00949 0.00950 3.12036 D27 3.12119 0.00010 0.00000 0.01162 0.01162 3.13281 D28 -0.01202 0.00007 0.00000 0.00843 0.00843 -0.00359 D29 -0.00826 0.00000 0.00000 0.00769 0.00770 -0.00056 D30 3.13916 0.00000 0.00000 0.00659 0.00659 -3.13744 D31 3.12526 0.00002 0.00000 0.01077 0.01078 3.13603 D32 -0.01051 0.00003 0.00000 0.00966 0.00966 -0.00085 D33 0.03632 -0.00011 0.00000 -0.00992 -0.00992 0.02640 D34 -3.12411 -0.00010 0.00000 -0.00911 -0.00912 -3.13322 D35 -3.11132 -0.00011 0.00000 -0.00877 -0.00876 -3.12009 D36 0.01143 -0.00010 0.00000 -0.00796 -0.00796 0.00347 D37 0.86919 -0.00025 0.00000 0.01010 0.01002 0.87921 D38 -1.03615 -0.00020 0.00000 0.01360 0.01357 -1.02259 D39 2.66141 -0.00013 0.00000 0.02025 0.02020 2.68160 D40 -1.30897 0.00019 0.00000 0.01936 0.01932 -1.28965 D41 3.06888 0.00024 0.00000 0.02285 0.02286 3.09174 D42 0.48325 0.00031 0.00000 0.02950 0.02949 0.51274 D43 3.04991 -0.00006 0.00000 0.01201 0.01198 3.06189 D44 1.14457 -0.00001 0.00000 0.01551 0.01553 1.16010 D45 -1.44105 0.00007 0.00000 0.02216 0.02216 -1.41890 D46 -0.87647 -0.00054 0.00000 -0.00316 -0.00313 -0.87960 D47 1.01757 -0.00031 0.00000 0.00454 0.00454 1.02211 D48 -2.69773 -0.00017 0.00000 0.01763 0.01767 -2.68006 D49 1.28078 -0.00011 0.00000 0.00857 0.00859 1.28938 D50 -3.10836 0.00012 0.00000 0.01627 0.01626 -3.09210 D51 -0.54048 0.00026 0.00000 0.02936 0.02939 -0.51109 D52 -3.06557 -0.00010 0.00000 0.00352 0.00354 -3.06203 D53 -1.17153 0.00012 0.00000 0.01121 0.01121 -1.16032 D54 1.39636 0.00027 0.00000 0.02431 0.02434 1.42070 Item Value Threshold Converged? Maximum Force 0.003037 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.100914 0.001800 NO RMS Displacement 0.022625 0.001200 NO Predicted change in Energy=-9.244629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794042 -0.717146 -0.461311 2 6 0 0.805811 0.742010 -0.417934 3 6 0 1.991629 1.400489 0.114961 4 6 0 3.067656 0.689525 0.530338 5 6 0 3.056488 -0.757708 0.486012 6 6 0 1.969569 -1.425244 0.029014 7 6 0 -0.372416 -1.382846 -0.752807 8 6 0 -0.349210 1.442662 -0.670250 9 1 0 1.982084 2.489780 0.149883 10 1 0 3.963471 1.179033 0.911101 11 1 0 3.944777 -1.283341 0.834923 12 1 0 1.943335 -2.514343 -0.003144 13 1 0 -1.110258 -1.034780 -1.469413 14 1 0 -1.091858 1.149393 -1.406189 15 16 0 -1.597721 -0.001765 0.730570 16 8 0 -1.123455 -0.044872 2.072487 17 8 0 -2.944598 0.021309 0.263611 18 1 0 -0.441822 2.488344 -0.399981 19 1 0 -0.482137 -2.440883 -0.544017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459848 0.000000 3 C 2.500136 1.457304 0.000000 4 C 2.851562 2.453144 1.354932 0.000000 5 C 2.453106 2.851635 2.435040 1.447955 0.000000 6 C 1.457286 2.500216 2.827125 2.435029 1.354933 7 C 1.374319 2.452626 3.753490 4.216074 3.699035 8 C 2.452642 1.374282 2.469385 3.699135 4.216320 9 H 3.474101 2.181911 1.089893 2.136382 3.437078 10 H 3.940087 3.453714 2.138000 1.089533 2.180432 11 H 3.453683 3.940153 3.396480 2.180439 1.089534 12 H 2.181904 3.474168 3.916910 3.437073 2.136387 13 H 2.177962 2.816719 4.249997 4.942387 4.611098 14 H 2.816626 2.178017 3.447439 4.611201 4.942291 15 S 2.766385 2.765724 3.902400 4.720563 4.721539 16 O 3.247904 3.247067 3.952811 4.525811 4.527357 17 O 3.879209 3.879366 5.127433 6.055151 6.055524 18 H 3.436028 2.146298 2.714825 4.051873 4.853866 19 H 2.146333 3.435915 4.616266 4.853321 4.051655 6 7 8 9 10 6 C 0.000000 7 C 2.469400 0.000000 8 C 3.753743 2.826809 0.000000 9 H 3.916909 4.621229 2.684028 0.000000 10 H 3.396466 5.303936 4.601020 2.494675 0.000000 11 H 2.138007 4.600972 5.304240 4.307886 2.463623 12 H 1.089889 2.684210 4.621545 5.006612 4.307878 13 H 3.447184 1.085856 2.712116 4.960566 6.025822 14 H 4.249812 2.712331 1.085882 3.696907 5.561211 15 S 3.904361 2.368368 2.368005 4.400000 5.688034 16 O 3.955756 3.215046 3.214781 4.445811 5.359438 17 O 5.128020 3.101754 3.102963 5.511668 7.034272 18 H 4.616819 3.887855 1.084008 2.485492 4.779104 19 H 2.714913 1.084008 3.887869 5.555657 5.914777 11 12 13 14 15 11 H 0.000000 12 H 2.494693 0.000000 13 H 5.561036 3.696414 0.000000 14 H 6.025651 4.960231 2.185165 0.000000 15 S 5.689694 4.403460 2.478844 2.479274 0.000000 16 O 5.362122 4.451037 3.677655 3.678104 1.423913 17 O 7.035055 5.512946 2.735599 2.737417 1.425714 18 H 5.915475 5.556377 3.742044 1.796605 2.968989 19 H 4.779011 2.486132 1.796669 3.742350 2.969579 16 17 18 19 16 O 0.000000 17 O 2.567679 0.000000 18 H 3.604845 3.576382 0.000000 19 H 3.605309 3.574684 4.931496 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 0.656361 -0.730960 -0.643765 2 6 0 0.655978 0.728886 -0.645746 3 6 0 1.801092 1.413544 -0.059494 4 6 0 2.852931 0.724895 0.445719 5 6 0 2.853899 -0.723059 0.446416 6 6 0 1.802689 -1.413580 -0.057552 7 6 0 -0.484806 -1.415177 -0.987769 8 6 0 -0.485040 1.411628 -0.993012 9 1 0 1.782352 2.503276 -0.059605 10 1 0 3.719441 1.233506 0.867095 11 1 0 3.721443 -1.230116 0.867541 12 1 0 1.785547 -2.503335 -0.056966 13 1 0 -1.177590 -1.095746 -1.760490 14 1 0 -1.177274 1.089414 -1.765107 15 16 0 -1.811180 0.000944 0.370355 16 8 0 -1.423320 0.003515 1.740422 17 8 0 -3.125604 -0.001821 -0.181861 18 1 0 -0.601428 2.464382 -0.762282 19 1 0 -0.600850 -2.467106 -0.753135 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054754 0.7009547 0.6544466 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7012545767 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\cheletrophic reaction ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.012579 -0.000680 0.003180 Ang= -1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400193767319E-02 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 1.0001 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 -0.000073292 -0.000034341 -0.000024963 2 6 -0.000030047 0.000012034 -0.000018900 3 6 0.000028847 -0.000003589 0.000017089 4 6 -0.000024263 0.000037040 -0.000000734 5 6 -0.000014400 -0.000035211 -0.000031073 6 6 0.000035501 0.000008322 0.000037501 7 6 0.000068712 0.000049613 0.000009475 8 6 0.000029608 -0.000007578 0.000016160 9 1 0.000012941 0.000001373 -0.000019126 10 1 -0.000002883 0.000002833 0.000002369 11 1 -0.000006662 -0.000002601 0.000012251 12 1 0.000001111 -0.000000634 0.000001699 13 1 -0.000010157 -0.000006263 -0.000007843 14 1 0.000010650 -0.000004386 -0.000010358 15 16 -0.000013348 -0.000057308 0.000023328 16 8 0.000001205 0.000012280 -0.000000234 17 8 -0.000003541 0.000023939 0.000010892 18 1 -0.000008586 0.000001386 0.000000515 19 1 -0.000001396 0.000003091 -0.000018049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073292 RMS 0.000023611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061205 RMS 0.000011208 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 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 --- -0.05509 0.00470 0.00575 0.00723 0.01191 Eigenvalues --- 0.01221 0.01327 0.01580 0.01899 0.02157 Eigenvalues --- 0.02258 0.02635 0.02734 0.02790 0.02956 Eigenvalues --- 0.03292 0.03486 0.03586 0.03796 0.04500 Eigenvalues --- 0.04710 0.05137 0.05200 0.06112 0.10248 Eigenvalues --- 0.10379 0.10566 0.10906 0.11425 0.11558 Eigenvalues --- 0.14981 0.15354 0.16129 0.25720 0.25768 Eigenvalues --- 0.26182 0.26323 0.27030 0.27083 0.27693 Eigenvalues --- 0.28124 0.32410 0.37827 0.40639 0.47617 Eigenvalues --- 0.50056 0.51349 0.52058 0.53526 0.54339 Eigenvalues --- 0.71378 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D12 1 -0.59558 -0.57017 -0.22262 0.20578 0.18104 D22 A31 A22 D20 R5 1 -0.16680 0.16557 0.11341 -0.10553 0.09821 RFO step: Lambda0=1.845622451D-08 Lambda=-3.51442499D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119054 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 -0.00005 -0.00005 2.75866 R2 2.75387 0.00002 0.00000 0.00002 0.00002 2.75389 R3 2.59709 -0.00006 0.00000 -0.00010 -0.00010 2.59698 R4 2.75391 0.00002 0.00000 0.00002 0.00002 2.75392 R5 2.59702 -0.00003 0.00000 0.00010 0.00010 2.59711 R6 2.56045 -0.00003 0.00000 -0.00006 -0.00006 2.56039 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73624 0.00003 0.00000 0.00005 0.00005 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56045 -0.00003 0.00000 -0.00006 -0.00006 2.56039 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R13 2.05197 0.00001 0.00000 0.00010 0.00010 2.05207 R14 4.47557 0.00001 0.00000 -0.00097 -0.00097 4.47460 R15 2.04848 -0.00001 0.00000 0.00001 0.00001 2.04848 R16 2.05202 0.00000 0.00000 -0.00001 -0.00001 2.05201 R17 4.47488 0.00002 0.00000 0.00047 0.00047 4.47535 R18 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R19 2.69080 0.00000 0.00000 0.00002 0.00002 2.69082 R20 2.69421 0.00000 0.00000 -0.00002 -0.00002 2.69419 A1 2.05915 -0.00001 0.00000 -0.00001 -0.00001 2.05914 A2 2.09128 0.00001 0.00000 -0.00028 -0.00028 2.09100 A3 2.11841 0.00000 0.00000 0.00021 0.00021 2.11862 A4 2.05902 0.00001 0.00000 0.00005 0.00004 2.05907 A5 2.09135 0.00000 0.00000 -0.00009 -0.00009 2.09125 A6 2.11841 0.00000 0.00000 0.00005 0.00005 2.11846 A7 2.11907 0.00000 0.00000 -0.00002 -0.00002 2.11905 A8 2.04450 0.00001 0.00000 0.00003 0.00003 2.04453 A9 2.11948 0.00000 0.00000 -0.00001 -0.00001 2.11947 A10 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A11 2.12274 0.00000 0.00000 -0.00002 -0.00002 2.12272 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10475 0.00000 0.00000 0.00002 0.00002 2.10476 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12275 0.00000 0.00000 -0.00002 -0.00002 2.12273 A16 2.11904 0.00000 0.00000 -0.00001 -0.00001 2.11903 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00001 0.00001 2.11950 A19 2.16692 0.00001 0.00000 0.00017 0.00017 2.16709 A20 1.59460 0.00000 0.00000 -0.00008 -0.00008 1.59453 A21 2.11512 0.00000 0.00000 0.00010 0.00010 2.11522 A22 1.44534 0.00001 0.00000 0.00111 0.00111 1.44645 A23 1.95110 -0.00001 0.00000 -0.00047 -0.00047 1.95063 A24 1.97813 0.00000 0.00000 -0.00041 -0.00041 1.97772 A25 2.16704 0.00000 0.00000 -0.00013 -0.00013 2.16690 A26 1.59433 0.00000 0.00000 -0.00011 -0.00011 1.59421 A27 2.11511 0.00000 0.00000 0.00010 0.00010 2.11522 A28 1.44607 0.00001 0.00000 0.00000 0.00000 1.44607 A29 1.95096 0.00000 0.00000 0.00001 0.00001 1.95097 A30 1.97782 0.00000 0.00000 0.00013 0.00013 1.97795 A31 1.27909 -0.00002 0.00000 -0.00017 -0.00017 1.27892 A32 1.98263 0.00001 0.00000 -0.00021 -0.00021 1.98242 A33 1.86821 0.00001 0.00000 0.00037 0.00037 1.86858 A34 1.98270 0.00000 0.00000 -0.00058 -0.00058 1.98212 A35 1.86969 0.00000 0.00000 0.00065 0.00065 1.87034 A36 2.24441 -0.00001 0.00000 -0.00007 -0.00007 2.24433 D1 -0.00161 0.00001 0.00000 0.00155 0.00155 -0.00006 D2 -2.96420 0.00001 0.00000 0.00153 0.00153 -2.96267 D3 2.96133 0.00001 0.00000 0.00112 0.00112 2.96245 D4 -0.00125 0.00001 0.00000 0.00110 0.00110 -0.00015 D5 -0.02464 0.00000 0.00000 -0.00057 -0.00057 -0.02521 D6 3.13424 0.00000 0.00000 -0.00067 -0.00067 3.13357 D7 -2.98467 0.00000 0.00000 -0.00007 -0.00007 -2.98474 D8 0.17422 0.00000 0.00000 -0.00018 -0.00018 0.17404 D9 0.64313 0.00000 0.00000 0.00013 0.00013 0.64326 D10 -0.79216 -0.00002 0.00000 -0.00115 -0.00115 -0.79330 D11 -2.86091 -0.00001 0.00000 -0.00063 -0.00063 -2.86154 D12 -2.68332 0.00000 0.00000 -0.00034 -0.00034 -2.68366 D13 2.16458 -0.00002 0.00000 -0.00162 -0.00162 2.16296 D14 0.09582 -0.00001 0.00000 -0.00110 -0.00110 0.09472 D15 0.02686 -0.00001 0.00000 -0.00162 -0.00162 0.02523 D16 -3.13166 -0.00001 0.00000 -0.00181 -0.00181 -3.13347 D17 2.98652 -0.00001 0.00000 -0.00162 -0.00162 2.98490 D18 -0.17199 -0.00001 0.00000 -0.00181 -0.00181 -0.17380 D19 -0.64211 -0.00001 0.00000 -0.00049 -0.00049 -0.64259 D20 0.79387 0.00000 0.00000 -0.00055 -0.00055 0.79331 D21 2.86204 0.00000 0.00000 -0.00044 -0.00044 2.86161 D22 2.68473 0.00000 0.00000 -0.00051 -0.00051 2.68422 D23 -2.16248 0.00000 0.00000 -0.00057 -0.00057 -2.16306 D24 -0.09431 0.00000 0.00000 -0.00045 -0.00045 -0.09476 D25 -0.02643 0.00001 0.00000 0.00064 0.00064 -0.02579 D26 3.12036 0.00001 0.00000 0.00052 0.00052 3.12088 D27 3.13281 0.00001 0.00000 0.00084 0.00084 3.13364 D28 -0.00359 0.00001 0.00000 0.00072 0.00072 -0.00287 D29 -0.00056 0.00000 0.00000 0.00043 0.00043 -0.00013 D30 -3.13744 0.00001 0.00000 0.00064 0.00064 -3.13680 D31 3.13603 0.00000 0.00000 0.00054 0.00054 3.13657 D32 -0.00085 0.00001 0.00000 0.00075 0.00075 -0.00010 D33 0.02640 0.00000 0.00000 -0.00044 -0.00044 0.02596 D34 -3.13322 0.00000 0.00000 -0.00034 -0.00034 -3.13356 D35 -3.12009 -0.00001 0.00000 -0.00066 -0.00066 -3.12075 D36 0.00347 -0.00001 0.00000 -0.00056 -0.00056 0.00291 D37 0.87921 0.00001 0.00000 0.00064 0.00064 0.87985 D38 -1.02259 0.00001 0.00000 0.00130 0.00130 -1.02128 D39 2.68160 0.00000 0.00000 0.00121 0.00121 2.68282 D40 -1.28965 0.00000 0.00000 0.00052 0.00052 -1.28913 D41 3.09174 0.00001 0.00000 0.00118 0.00118 3.09292 D42 0.51274 -0.00001 0.00000 0.00109 0.00109 0.51384 D43 3.06189 0.00000 0.00000 0.00058 0.00058 3.06248 D44 1.16010 0.00001 0.00000 0.00125 0.00125 1.16134 D45 -1.41890 -0.00001 0.00000 0.00116 0.00116 -1.41774 D46 -0.87960 0.00000 0.00000 -0.00017 -0.00017 -0.87977 D47 1.02211 0.00000 0.00000 -0.00037 -0.00037 1.02174 D48 -2.68006 -0.00001 0.00000 -0.00037 -0.00037 -2.68043 D49 1.28938 0.00000 0.00000 -0.00029 -0.00029 1.28908 D50 -3.09210 0.00000 0.00000 -0.00049 -0.00049 -3.09259 D51 -0.51109 -0.00002 0.00000 -0.00049 -0.00049 -0.51158 D52 -3.06203 0.00000 0.00000 -0.00027 -0.00027 -3.06230 D53 -1.16032 0.00000 0.00000 -0.00047 -0.00047 -1.16079 D54 1.42070 -0.00001 0.00000 -0.00047 -0.00047 1.42023 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005035 0.001800 NO RMS Displacement 0.001191 0.001200 YES Predicted change in Energy=-1.664954D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794027 -0.716924 -0.461703 2 6 0 0.805872 0.742203 -0.418285 3 6 0 1.992030 1.400687 0.113874 4 6 0 3.067558 0.689627 0.530268 5 6 0 3.055826 -0.757665 0.487079 6 6 0 1.969061 -1.425117 0.029690 7 6 0 -0.372468 -1.382181 -0.753804 8 6 0 -0.349386 1.442818 -0.669893 9 1 0 1.983220 2.490034 0.147219 10 1 0 3.963442 1.179086 0.910929 11 1 0 3.943516 -1.283398 0.837359 12 1 0 1.942529 -2.514225 -0.001914 13 1 0 -1.109936 -1.033996 -1.470819 14 1 0 -1.092176 1.149637 -1.405718 15 16 0 -1.597114 -0.002767 0.730853 16 8 0 -1.121412 -0.046252 2.072258 17 8 0 -2.944517 0.019994 0.265426 18 1 0 -0.442139 2.488380 -0.399235 19 1 0 -0.482543 -2.440325 -0.545731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459820 0.000000 3 C 2.500155 1.457314 0.000000 4 C 2.851549 2.453108 1.354899 0.000000 5 C 2.453075 2.851592 2.435042 1.447983 0.000000 6 C 1.457295 2.500193 2.827151 2.435039 1.354900 7 C 1.374264 2.452359 3.753408 4.216041 3.699055 8 C 2.452595 1.374333 2.469473 3.699080 4.216180 9 H 3.474125 2.181939 1.089893 2.136348 3.437082 10 H 3.940071 3.453683 2.137959 1.089533 2.180464 11 H 3.453655 3.940115 3.396475 2.180466 1.089535 12 H 2.181915 3.474143 3.916937 3.437088 2.136363 13 H 2.178056 2.816564 4.249838 4.942335 4.611214 14 H 2.816554 2.177984 3.447392 4.611186 4.942307 15 S 2.765821 2.765834 3.902858 4.720043 4.720079 16 O 3.246485 3.246365 3.952521 4.524015 4.524181 17 O 3.879237 3.880008 5.128233 6.055046 6.054584 18 H 3.435983 2.146399 2.715057 4.051846 4.853670 19 H 2.146347 3.435803 4.616489 4.853616 4.051925 6 7 8 9 10 6 C 0.000000 7 C 2.469507 0.000000 8 C 3.753620 2.826339 0.000000 9 H 3.916940 4.621164 2.684285 0.000000 10 H 3.396471 5.303918 4.600983 2.494617 0.000000 11 H 2.137963 4.601008 5.304062 4.307882 2.463664 12 H 1.089890 2.684413 4.621391 5.006646 4.307891 13 H 3.447423 1.085910 2.711923 4.960287 6.025747 14 H 4.249815 2.711655 1.085877 3.696801 5.561205 15 S 3.902859 2.367856 2.368255 4.401531 5.687617 16 O 3.952767 3.214381 3.214458 4.447163 5.357786 17 O 5.127100 3.101670 3.103861 5.513407 7.034206 18 H 4.616635 3.887392 1.084002 2.486157 4.779113 19 H 2.715165 1.084011 3.887409 5.555953 5.915132 11 12 13 14 15 11 H 0.000000 12 H 2.494647 0.000000 13 H 5.561228 3.696795 0.000000 14 H 6.025716 4.960240 2.184676 0.000000 15 S 5.687701 4.401527 2.479543 2.479502 0.000000 16 O 5.358078 4.447563 3.678201 3.677950 1.423921 17 O 7.033558 5.511529 2.736992 2.738609 1.425705 18 H 5.915187 5.556128 3.741842 1.796605 2.969323 19 H 4.779270 2.486397 1.796432 3.741531 2.968775 16 17 18 19 16 O 0.000000 17 O 2.567633 0.000000 18 H 3.604725 3.577234 0.000000 19 H 3.604665 3.573858 4.931048 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 0.655887 -0.729961 -0.645171 2 6 0 0.656169 0.729859 -0.645356 3 6 0 1.801930 1.413335 -0.058963 4 6 0 2.852912 0.723584 0.446441 5 6 0 2.852656 -0.724399 0.446502 6 6 0 1.801360 -1.413816 -0.058706 7 6 0 -0.485548 -1.412877 -0.990647 8 6 0 -0.484843 1.413461 -0.991145 9 1 0 1.784465 2.503088 -0.059297 10 1 0 3.719691 1.231288 0.868356 11 1 0 3.719298 -1.232376 0.868376 12 1 0 1.783443 -2.503558 -0.058894 13 1 0 -1.177782 -1.092131 -1.763393 14 1 0 -1.177334 1.092544 -1.763543 15 16 0 -1.810802 0.000529 0.370503 16 8 0 -1.421515 0.000919 1.740176 17 8 0 -3.125832 -0.001311 -0.180250 18 1 0 -0.600975 2.465876 -0.758773 19 1 0 -0.602333 -2.465171 -0.758013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053044 0.7011305 0.6546489 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7126969172 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\cheletrophic reaction ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000665 -0.000074 0.000126 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400180787284E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0001 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 -0.000012960 0.000019686 -0.000008729 2 6 -0.000024941 0.000065146 -0.000025070 3 6 -0.000014952 0.000008966 0.000004131 4 6 0.000011770 -0.000002353 0.000002595 5 6 0.000008617 0.000002440 0.000010780 6 6 -0.000011088 -0.000009707 -0.000000995 7 6 -0.000021225 -0.000051395 -0.000013957 8 6 0.000041220 -0.000036131 0.000015709 9 1 -0.000002012 -0.000000044 0.000001203 10 1 0.000002565 -0.000000609 -0.000003103 11 1 0.000001984 0.000000620 -0.000001584 12 1 -0.000001460 -0.000001152 0.000001965 13 1 0.000009081 0.000019817 0.000018078 14 1 0.000000753 -0.000002533 0.000001968 15 16 0.000010081 -0.000035233 -0.000021762 16 8 -0.000005706 0.000005318 0.000010782 17 8 -0.000001629 0.000024578 0.000004588 18 1 0.000003255 -0.000003379 -0.000000969 19 1 0.000006648 -0.000004034 0.000004371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065146 RMS 0.000017333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058609 RMS 0.000008702 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 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 --- -0.05187 0.00477 0.00590 0.00752 0.01030 Eigenvalues --- 0.01195 0.01240 0.01607 0.01819 0.02089 Eigenvalues --- 0.02250 0.02615 0.02720 0.02757 0.02958 Eigenvalues --- 0.03236 0.03528 0.03583 0.03845 0.04479 Eigenvalues --- 0.04694 0.05132 0.05206 0.06067 0.10238 Eigenvalues --- 0.10438 0.10605 0.10906 0.11426 0.11563 Eigenvalues --- 0.14982 0.15359 0.16135 0.25724 0.25770 Eigenvalues --- 0.26186 0.26326 0.27034 0.27088 0.27694 Eigenvalues --- 0.28124 0.32590 0.37889 0.40679 0.47707 Eigenvalues --- 0.50056 0.51350 0.52082 0.53543 0.54339 Eigenvalues --- 0.71447 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D12 1 -0.59764 -0.56900 -0.21867 0.20988 0.18164 A31 D22 A22 D20 R5 1 0.16418 -0.15893 0.11573 -0.10430 0.09481 RFO step: Lambda0=1.916807095D-10 Lambda=-1.35045257D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032636 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75866 0.00002 0.00000 0.00005 0.00005 2.75871 R2 2.75389 0.00000 0.00000 -0.00001 -0.00001 2.75388 R3 2.59698 0.00001 0.00000 0.00009 0.00009 2.59708 R4 2.75392 0.00000 0.00000 -0.00004 -0.00004 2.75388 R5 2.59711 -0.00006 0.00000 -0.00016 -0.00016 2.59695 R6 2.56039 0.00002 0.00000 0.00004 0.00004 2.56043 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05959 R8 2.73629 0.00001 0.00000 -0.00003 -0.00003 2.73626 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56039 0.00002 0.00000 0.00004 0.00004 2.56043 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R13 2.05207 -0.00001 0.00000 -0.00005 -0.00005 2.05202 R14 4.47460 0.00000 0.00000 0.00052 0.00052 4.47512 R15 2.04848 0.00000 0.00000 -0.00003 -0.00003 2.04845 R16 2.05201 0.00000 0.00000 0.00003 0.00003 2.05204 R17 4.47535 0.00000 0.00000 -0.00068 -0.00068 4.47468 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 2.69082 0.00001 0.00000 0.00003 0.00003 2.69085 R20 2.69419 0.00000 0.00000 0.00001 0.00001 2.69420 A1 2.05914 0.00000 0.00000 -0.00003 -0.00003 2.05911 A2 2.09100 0.00001 0.00000 0.00019 0.00019 2.09119 A3 2.11862 -0.00001 0.00000 -0.00014 -0.00014 2.11848 A4 2.05907 0.00000 0.00000 0.00003 0.00003 2.05909 A5 2.09125 -0.00001 0.00000 -0.00018 -0.00018 2.09108 A6 2.11846 0.00000 0.00000 0.00011 0.00011 2.11857 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 A9 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11903 0.00000 0.00000 0.00001 0.00001 2.11903 A17 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 A18 2.11950 0.00000 0.00000 -0.00002 -0.00002 2.11949 A19 2.16709 -0.00002 0.00000 -0.00039 -0.00039 2.16670 A20 1.59453 -0.00001 0.00000 -0.00028 -0.00028 1.59424 A21 2.11522 0.00001 0.00000 0.00015 0.00015 2.11537 A22 1.44645 -0.00001 0.00000 -0.00051 -0.00051 1.44594 A23 1.95063 0.00001 0.00000 0.00038 0.00038 1.95101 A24 1.97772 0.00000 0.00000 0.00029 0.00029 1.97801 A25 2.16690 0.00001 0.00000 0.00003 0.00003 2.16694 A26 1.59421 0.00001 0.00000 0.00027 0.00027 1.59449 A27 2.11522 -0.00001 0.00000 -0.00008 -0.00008 2.11513 A28 1.44607 -0.00001 0.00000 0.00019 0.00019 1.44626 A29 1.95097 0.00000 0.00000 -0.00004 -0.00004 1.95094 A30 1.97795 0.00000 0.00000 -0.00021 -0.00021 1.97774 A31 1.27892 0.00000 0.00000 0.00004 0.00004 1.27896 A32 1.98242 0.00001 0.00000 -0.00009 -0.00009 1.98233 A33 1.86858 0.00001 0.00000 0.00069 0.00069 1.86927 A34 1.98212 0.00000 0.00000 0.00006 0.00006 1.98218 A35 1.87034 0.00000 0.00000 -0.00047 -0.00047 1.86987 A36 2.24433 -0.00001 0.00000 -0.00013 -0.00013 2.24420 D1 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00003 D2 -2.96267 0.00000 0.00000 0.00037 0.00037 -2.96230 D3 2.96245 0.00000 0.00000 0.00016 0.00016 2.96261 D4 -0.00015 0.00000 0.00000 0.00044 0.00044 0.00028 D5 -0.02521 0.00000 0.00000 -0.00023 -0.00023 -0.02544 D6 3.13357 0.00000 0.00000 -0.00020 -0.00020 3.13337 D7 -2.98474 0.00000 0.00000 -0.00033 -0.00033 -2.98507 D8 0.17404 0.00000 0.00000 -0.00031 -0.00031 0.17373 D9 0.64326 -0.00001 0.00000 -0.00089 -0.00089 0.64237 D10 -0.79330 0.00000 0.00000 -0.00011 -0.00011 -0.79341 D11 -2.86154 0.00000 0.00000 -0.00031 -0.00031 -2.86185 D12 -2.68366 -0.00001 0.00000 -0.00081 -0.00081 -2.68447 D13 2.16296 0.00000 0.00000 -0.00002 -0.00002 2.16294 D14 0.09472 0.00000 0.00000 -0.00023 -0.00023 0.09449 D15 0.02523 0.00000 0.00000 0.00017 0.00017 0.02540 D16 -3.13347 0.00000 0.00000 0.00015 0.00015 -3.13332 D17 2.98490 0.00000 0.00000 -0.00015 -0.00015 2.98476 D18 -0.17380 0.00000 0.00000 -0.00017 -0.00017 -0.17397 D19 -0.64259 0.00000 0.00000 -0.00056 -0.00056 -0.64316 D20 0.79331 0.00000 0.00000 -0.00015 -0.00015 0.79316 D21 2.86161 0.00000 0.00000 -0.00025 -0.00025 2.86136 D22 2.68422 0.00000 0.00000 -0.00026 -0.00026 2.68396 D23 -2.16306 0.00000 0.00000 0.00015 0.00015 -2.16291 D24 -0.09476 0.00000 0.00000 0.00005 0.00005 -0.09471 D25 -0.02579 0.00000 0.00000 -0.00030 -0.00030 -0.02609 D26 3.12088 0.00000 0.00000 -0.00025 -0.00025 3.12063 D27 3.13364 0.00000 0.00000 -0.00028 -0.00028 3.13337 D28 -0.00287 0.00000 0.00000 -0.00023 -0.00023 -0.00310 D29 -0.00013 0.00000 0.00000 0.00016 0.00016 0.00003 D30 -3.13680 0.00000 0.00000 0.00015 0.00015 -3.13666 D31 3.13657 0.00000 0.00000 0.00012 0.00012 3.13669 D32 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00001 D33 0.02596 0.00000 0.00000 0.00011 0.00011 0.02607 D34 -3.13356 0.00000 0.00000 0.00009 0.00009 -3.13348 D35 -3.12075 0.00000 0.00000 0.00012 0.00012 -3.12063 D36 0.00291 0.00000 0.00000 0.00010 0.00010 0.00301 D37 0.87985 -0.00001 0.00000 -0.00004 -0.00004 0.87981 D38 -1.02128 -0.00001 0.00000 -0.00014 -0.00014 -1.02142 D39 2.68282 -0.00002 0.00000 -0.00070 -0.00070 2.68211 D40 -1.28913 0.00000 0.00000 0.00028 0.00028 -1.28885 D41 3.09292 0.00001 0.00000 0.00018 0.00018 3.09311 D42 0.51384 0.00000 0.00000 -0.00038 -0.00038 0.51346 D43 3.06248 0.00000 0.00000 0.00007 0.00007 3.06255 D44 1.16134 0.00000 0.00000 -0.00002 -0.00002 1.16132 D45 -1.41774 -0.00001 0.00000 -0.00059 -0.00059 -1.41833 D46 -0.87977 -0.00001 0.00000 -0.00002 -0.00002 -0.87979 D47 1.02174 0.00000 0.00000 -0.00012 -0.00012 1.02162 D48 -2.68043 -0.00002 0.00000 -0.00087 -0.00087 -2.68131 D49 1.28908 0.00000 0.00000 -0.00003 -0.00003 1.28905 D50 -3.09259 0.00001 0.00000 -0.00013 -0.00013 -3.09272 D51 -0.51158 -0.00001 0.00000 -0.00089 -0.00089 -0.51247 D52 -3.06230 0.00000 0.00000 0.00000 0.00000 -3.06230 D53 -1.16079 0.00001 0.00000 -0.00010 -0.00010 -1.16089 D54 1.42023 -0.00001 0.00000 -0.00086 -0.00086 1.41937 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002410 0.001800 NO RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-6.742952D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794034 -0.716970 -0.461729 2 6 0 0.805875 0.742185 -0.418354 3 6 0 1.991969 1.400709 0.113835 4 6 0 3.067580 0.689681 0.530140 5 6 0 3.055816 -0.757602 0.487147 6 6 0 1.969012 -1.425107 0.029863 7 6 0 -0.372321 -1.382482 -0.754042 8 6 0 -0.349496 1.442527 -0.669739 9 1 0 1.983062 2.490051 0.147263 10 1 0 3.963527 1.179171 0.910616 11 1 0 3.943509 -1.283300 0.837470 12 1 0 1.942444 -2.514222 -0.001513 13 1 0 -1.109816 -1.033752 -1.470721 14 1 0 -1.092184 1.149455 -1.405735 15 16 0 -1.597065 -0.002844 0.730763 16 8 0 -1.121353 -0.046510 2.072176 17 8 0 -2.944526 0.021269 0.265554 18 1 0 -0.442377 2.488030 -0.398895 19 1 0 -0.482303 -2.440672 -0.546243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459848 0.000000 3 C 2.500178 1.457292 0.000000 4 C 2.851575 2.453101 1.354920 0.000000 5 C 2.453094 2.851583 2.435044 1.447969 0.000000 6 C 1.457289 2.500188 2.827157 2.435047 1.354922 7 C 1.374313 2.452558 3.753562 4.216147 3.699073 8 C 2.452419 1.374247 2.469453 3.699039 4.216053 9 H 3.474139 2.181909 1.089890 2.136377 3.437087 10 H 3.940097 3.453676 2.137984 1.089534 2.180449 11 H 3.453671 3.940106 3.396478 2.180449 1.089534 12 H 2.181916 3.474152 3.916943 3.437088 2.136375 13 H 2.177857 2.816257 4.249529 4.942095 4.611073 14 H 2.816471 2.177939 3.447350 4.611143 4.942243 15 S 2.765749 2.765802 3.902785 4.720037 4.719991 16 O 3.246367 3.246380 3.952508 4.524047 4.524014 17 O 3.879532 3.879814 5.127852 6.054932 6.054737 18 H 3.435794 2.146272 2.714996 4.051785 4.853509 19 H 2.146469 3.436035 4.616702 4.853800 4.052024 6 7 8 9 10 6 C 0.000000 7 C 2.469446 0.000000 8 C 3.753431 2.826358 0.000000 9 H 3.916942 4.621329 2.684329 0.000000 10 H 3.396481 5.304029 4.600983 2.494665 0.000000 11 H 2.137985 4.600993 5.303933 4.307890 2.463639 12 H 1.089891 2.684264 4.621188 5.006648 4.307889 13 H 3.447331 1.085882 2.711387 4.959935 6.025496 14 H 4.249733 2.711754 1.085894 3.696774 5.561167 15 S 3.902691 2.368131 2.367897 4.401399 5.687679 16 O 3.952458 3.214557 3.214201 4.447114 5.357939 17 O 5.127417 3.102633 3.103052 5.512713 7.034063 18 H 4.616413 3.887402 1.084001 2.486172 4.779113 19 H 2.715182 1.083994 3.887432 5.556168 5.915328 11 12 13 14 15 11 H 0.000000 12 H 2.494658 0.000000 13 H 5.561126 3.696844 0.000000 14 H 6.025651 4.960175 2.184245 0.000000 15 S 5.687611 4.401293 2.479257 2.479379 0.000000 16 O 5.357889 4.447094 3.677893 3.677913 1.423937 17 O 7.033777 5.512034 2.737496 2.738098 1.425711 18 H 5.915026 5.555880 3.741288 1.796596 2.968818 19 H 4.779329 2.486270 1.796624 3.741616 2.969250 16 17 18 19 16 O 0.000000 17 O 2.567574 0.000000 18 H 3.604315 3.575912 0.000000 19 H 3.605068 3.575292 4.931065 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 0.655958 -0.729968 -0.645191 2 6 0 0.656083 0.729879 -0.645401 3 6 0 1.801711 1.413510 -0.058984 4 6 0 2.852857 0.723895 0.446319 5 6 0 2.852712 -0.724074 0.446555 6 6 0 1.801440 -1.413647 -0.058550 7 6 0 -0.485251 -1.413262 -0.990862 8 6 0 -0.485129 1.413097 -0.990950 9 1 0 1.784027 2.503257 -0.059227 10 1 0 3.719660 1.231712 0.868052 11 1 0 3.719411 -1.231927 0.868459 12 1 0 1.783590 -2.503391 -0.058526 13 1 0 -1.177577 -1.092026 -1.763282 14 1 0 -1.177479 1.092220 -1.763514 15 16 0 -1.810755 0.000213 0.370450 16 8 0 -1.421446 0.000447 1.740135 17 8 0 -3.125869 -0.000403 -0.180120 18 1 0 -0.601512 2.465440 -0.758385 19 1 0 -0.601811 -2.465625 -0.758505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053391 0.7011463 0.6546587 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7143271226 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\cheletrophic reaction ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000003 -0.000032 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400176202265E-02 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0001 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 -0.000026911 -0.000039425 -0.000020792 2 6 0.000019095 -0.000038881 0.000018586 3 6 0.000012232 0.000001429 0.000006052 4 6 -0.000006853 0.000014537 -0.000000446 5 6 -0.000007401 -0.000015738 -0.000003305 6 6 0.000021536 0.000001194 0.000001172 7 6 0.000031286 0.000043412 0.000007418 8 6 -0.000034439 0.000039446 -0.000014153 9 1 0.000002338 0.000000696 -0.000001745 10 1 -0.000000462 0.000001052 0.000000171 11 1 -0.000000589 -0.000000934 0.000000612 12 1 -0.000000003 -0.000000425 0.000001357 13 1 -0.000007160 -0.000014471 -0.000009672 14 1 0.000000025 -0.000002586 0.000003899 15 16 -0.000000937 -0.000015643 0.000013174 16 8 -0.000003907 0.000002327 0.000001273 17 8 0.000000538 0.000008734 -0.000002924 18 1 -0.000003833 0.000008971 -0.000005121 19 1 0.000005445 0.000006303 0.000004442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043412 RMS 0.000015187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048199 RMS 0.000007499 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 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 --- -0.04873 0.00468 0.00605 0.00614 0.00846 Eigenvalues --- 0.01193 0.01238 0.01618 0.01842 0.02055 Eigenvalues --- 0.02257 0.02619 0.02724 0.02752 0.02958 Eigenvalues --- 0.03189 0.03555 0.03589 0.04006 0.04450 Eigenvalues --- 0.04688 0.05128 0.05215 0.06028 0.10235 Eigenvalues --- 0.10524 0.10738 0.10907 0.11427 0.11590 Eigenvalues --- 0.14990 0.15362 0.16160 0.25739 0.25774 Eigenvalues --- 0.26198 0.26330 0.27044 0.27104 0.27697 Eigenvalues --- 0.28124 0.32801 0.38096 0.40844 0.47858 Eigenvalues --- 0.50057 0.51353 0.52139 0.53574 0.54341 Eigenvalues --- 0.71525 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.60824 -0.55882 0.22430 -0.20575 0.19204 A31 D22 A22 D20 R5 1 0.16384 -0.14669 0.12105 -0.10137 0.09342 RFO step: Lambda0=9.643543741D-10 Lambda=-5.03165101D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017944 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00001 0.00000 -0.00001 -0.00001 2.75870 R2 2.75388 0.00001 0.00000 0.00003 0.00003 2.75391 R3 2.59708 -0.00004 0.00000 -0.00014 -0.00014 2.59694 R4 2.75388 0.00001 0.00000 0.00001 0.00001 2.75390 R5 2.59695 0.00005 0.00000 0.00012 0.00012 2.59708 R6 2.56043 -0.00001 0.00000 -0.00001 -0.00001 2.56042 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73626 0.00001 0.00000 0.00003 0.00003 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56043 -0.00001 0.00000 -0.00001 -0.00001 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05202 0.00001 0.00000 0.00001 0.00001 2.05203 R14 4.47512 0.00001 0.00000 -0.00002 -0.00002 4.47510 R15 2.04845 -0.00001 0.00000 0.00003 0.00003 2.04848 R16 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R17 4.47468 0.00001 0.00000 -0.00006 -0.00006 4.47462 R18 2.04847 0.00001 0.00000 0.00001 0.00001 2.04848 R19 2.69085 0.00000 0.00000 -0.00001 -0.00001 2.69085 R20 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 A1 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A2 2.09119 0.00000 0.00000 -0.00007 -0.00007 2.09112 A3 2.11848 0.00001 0.00000 0.00007 0.00007 2.11855 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09108 0.00000 0.00000 0.00006 0.00006 2.09114 A6 2.11857 0.00000 0.00000 -0.00005 -0.00005 2.11852 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10476 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10476 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A17 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16670 0.00001 0.00000 0.00030 0.00030 2.16700 A20 1.59424 0.00001 0.00000 0.00007 0.00007 1.59431 A21 2.11537 -0.00001 0.00000 -0.00020 -0.00020 2.11517 A22 1.44594 0.00000 0.00000 0.00008 0.00008 1.44602 A23 1.95101 0.00000 0.00000 -0.00011 -0.00011 1.95090 A24 1.97801 0.00000 0.00000 -0.00002 -0.00002 1.97798 A25 2.16694 -0.00001 0.00000 -0.00007 -0.00007 2.16687 A26 1.59449 -0.00001 0.00000 -0.00005 -0.00005 1.59444 A27 2.11513 0.00001 0.00000 0.00007 0.00007 2.11520 A28 1.44626 0.00000 0.00000 -0.00004 -0.00004 1.44622 A29 1.95094 0.00000 0.00000 -0.00002 -0.00002 1.95092 A30 1.97774 0.00000 0.00000 0.00013 0.00013 1.97786 A31 1.27896 0.00000 0.00000 0.00000 0.00000 1.27896 A32 1.98233 0.00000 0.00000 0.00004 0.00004 1.98237 A33 1.86927 0.00000 0.00000 0.00016 0.00016 1.86942 A34 1.98218 0.00000 0.00000 0.00032 0.00032 1.98249 A35 1.86987 -0.00001 0.00000 -0.00052 -0.00052 1.86935 A36 2.24420 0.00000 0.00000 -0.00001 -0.00001 2.24420 D1 0.00003 0.00000 0.00000 0.00012 0.00012 0.00015 D2 -2.96230 0.00000 0.00000 0.00000 0.00000 -2.96229 D3 2.96261 0.00000 0.00000 0.00006 0.00006 2.96267 D4 0.00028 0.00000 0.00000 -0.00006 -0.00006 0.00023 D5 -0.02544 0.00000 0.00000 -0.00005 -0.00005 -0.02549 D6 3.13337 0.00000 0.00000 -0.00012 -0.00012 3.13325 D7 -2.98507 0.00000 0.00000 0.00002 0.00002 -2.98505 D8 0.17373 0.00000 0.00000 -0.00004 -0.00004 0.17369 D9 0.64237 0.00001 0.00000 0.00016 0.00016 0.64253 D10 -0.79341 0.00000 0.00000 0.00005 0.00005 -0.79336 D11 -2.86185 0.00000 0.00000 0.00010 0.00010 -2.86175 D12 -2.68447 0.00001 0.00000 0.00009 0.00009 -2.68437 D13 2.16294 0.00000 0.00000 -0.00002 -0.00002 2.16291 D14 0.09449 0.00000 0.00000 0.00003 0.00003 0.09452 D15 0.02540 0.00000 0.00000 -0.00012 -0.00012 0.02528 D16 -3.13332 0.00000 0.00000 -0.00015 -0.00015 -3.13347 D17 2.98476 0.00000 0.00000 0.00001 0.00001 2.98477 D18 -0.17397 0.00000 0.00000 -0.00001 -0.00001 -0.17398 D19 -0.64316 0.00001 0.00000 0.00012 0.00012 -0.64304 D20 0.79316 0.00000 0.00000 0.00003 0.00003 0.79319 D21 2.86136 0.00000 0.00000 0.00018 0.00018 2.86154 D22 2.68396 0.00000 0.00000 -0.00002 -0.00002 2.68394 D23 -2.16291 0.00000 0.00000 -0.00010 -0.00010 -2.16301 D24 -0.09471 0.00000 0.00000 0.00004 0.00004 -0.09466 D25 -0.02609 0.00000 0.00000 0.00004 0.00004 -0.02605 D26 3.12063 0.00000 0.00000 0.00002 0.00002 3.12064 D27 3.13337 0.00000 0.00000 0.00007 0.00007 3.13344 D28 -0.00310 0.00000 0.00000 0.00005 0.00005 -0.00305 D29 0.00003 0.00000 0.00000 0.00003 0.00003 0.00006 D30 -3.13666 0.00000 0.00000 0.00006 0.00006 -3.13660 D31 3.13669 0.00000 0.00000 0.00006 0.00006 3.13674 D32 0.00001 0.00000 0.00000 0.00008 0.00008 0.00009 D33 0.02607 0.00000 0.00000 -0.00003 -0.00003 0.02604 D34 -3.13348 0.00000 0.00000 0.00004 0.00004 -3.13344 D35 -3.12063 0.00000 0.00000 -0.00005 -0.00005 -3.12068 D36 0.00301 0.00000 0.00000 0.00001 0.00001 0.00303 D37 0.87981 0.00001 0.00000 0.00004 0.00004 0.87985 D38 -1.02142 0.00001 0.00000 -0.00030 -0.00030 -1.02172 D39 2.68211 0.00000 0.00000 -0.00055 -0.00055 2.68157 D40 -1.28885 0.00000 0.00000 -0.00025 -0.00025 -1.28910 D41 3.09311 0.00000 0.00000 -0.00059 -0.00059 3.09252 D42 0.51346 -0.00001 0.00000 -0.00084 -0.00084 0.51262 D43 3.06255 0.00000 0.00000 -0.00016 -0.00016 3.06238 D44 1.16132 0.00000 0.00000 -0.00051 -0.00051 1.16081 D45 -1.41833 -0.00001 0.00000 -0.00075 -0.00075 -1.41908 D46 -0.87979 0.00001 0.00000 0.00005 0.00005 -0.87974 D47 1.02162 0.00001 0.00000 0.00004 0.00004 1.02166 D48 -2.68131 0.00000 0.00000 -0.00024 -0.00024 -2.68155 D49 1.28905 0.00000 0.00000 -0.00001 -0.00001 1.28904 D50 -3.09272 0.00000 0.00000 -0.00002 -0.00002 -3.09274 D51 -0.51247 0.00000 0.00000 -0.00030 -0.00030 -0.51277 D52 -3.06230 0.00000 0.00000 -0.00004 -0.00004 -3.06234 D53 -1.16089 0.00000 0.00000 -0.00005 -0.00005 -1.16094 D54 1.41937 0.00000 0.00000 -0.00033 -0.00033 1.41903 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001269 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-2.467589D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3742 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3681 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3679 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9781 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8165 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.38 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9772 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8098 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3851 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4121 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1424 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5943 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6234 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4116 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1432 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.143 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3433 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.202 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8463 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7844 -DE/DX = 0.0 ! ! A24 A(15,7,19) 113.3315 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1563 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3574 -DE/DX = 0.0 ! ! A27 A(2,8,18) 121.1882 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8646 -DE/DX = 0.0 ! ! A29 A(14,8,18) 111.7803 -DE/DX = 0.0 ! ! A30 A(15,8,18) 113.316 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.279 -DE/DX = 0.0 ! ! A32 A(7,15,16) 113.5789 -DE/DX = 0.0 ! ! A33 A(7,15,17) 107.1011 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5705 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1357 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5834 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0017 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.727 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.745 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0163 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4573 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5288 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0319 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9542 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8051 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.459 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9721 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.8087 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9271 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.414 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4555 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.526 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.014 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9675 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8502 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4449 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.9439 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7795 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9255 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4264 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4949 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.7987 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5288 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1776 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0015 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7171 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7189 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0003 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4936 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.535 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.7988 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1727 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4092 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -58.5231 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 153.6739 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8458 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 177.2219 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 29.4189 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 175.471 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) 66.5387 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) -81.2643 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.4083 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.5347 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.6276 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8571 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -177.1999 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -29.3622 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -175.457 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) -66.514 -DE/DX = 0.0 ! ! D54 D(18,8,15,17) 81.3237 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794034 -0.716970 -0.461729 2 6 0 0.805875 0.742185 -0.418354 3 6 0 1.991969 1.400709 0.113835 4 6 0 3.067580 0.689681 0.530140 5 6 0 3.055816 -0.757602 0.487147 6 6 0 1.969012 -1.425107 0.029863 7 6 0 -0.372321 -1.382482 -0.754042 8 6 0 -0.349496 1.442527 -0.669739 9 1 0 1.983062 2.490051 0.147263 10 1 0 3.963527 1.179171 0.910616 11 1 0 3.943509 -1.283300 0.837470 12 1 0 1.942444 -2.514222 -0.001513 13 1 0 -1.109816 -1.033752 -1.470721 14 1 0 -1.092184 1.149455 -1.405735 15 16 0 -1.597065 -0.002844 0.730763 16 8 0 -1.121353 -0.046510 2.072176 17 8 0 -2.944526 0.021269 0.265554 18 1 0 -0.442377 2.488030 -0.398895 19 1 0 -0.482303 -2.440672 -0.546243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459848 0.000000 3 C 2.500178 1.457292 0.000000 4 C 2.851575 2.453101 1.354920 0.000000 5 C 2.453094 2.851583 2.435044 1.447969 0.000000 6 C 1.457289 2.500188 2.827157 2.435047 1.354922 7 C 1.374313 2.452558 3.753562 4.216147 3.699073 8 C 2.452419 1.374247 2.469453 3.699039 4.216053 9 H 3.474139 2.181909 1.089890 2.136377 3.437087 10 H 3.940097 3.453676 2.137984 1.089534 2.180449 11 H 3.453671 3.940106 3.396478 2.180449 1.089534 12 H 2.181916 3.474152 3.916943 3.437088 2.136375 13 H 2.177857 2.816257 4.249529 4.942095 4.611073 14 H 2.816471 2.177939 3.447350 4.611143 4.942243 15 S 2.765749 2.765802 3.902785 4.720037 4.719991 16 O 3.246367 3.246380 3.952508 4.524047 4.524014 17 O 3.879532 3.879814 5.127852 6.054932 6.054737 18 H 3.435794 2.146272 2.714996 4.051785 4.853509 19 H 2.146469 3.436035 4.616702 4.853800 4.052024 6 7 8 9 10 6 C 0.000000 7 C 2.469446 0.000000 8 C 3.753431 2.826358 0.000000 9 H 3.916942 4.621329 2.684329 0.000000 10 H 3.396481 5.304029 4.600983 2.494665 0.000000 11 H 2.137985 4.600993 5.303933 4.307890 2.463639 12 H 1.089891 2.684264 4.621188 5.006648 4.307889 13 H 3.447331 1.085882 2.711387 4.959935 6.025496 14 H 4.249733 2.711754 1.085894 3.696774 5.561167 15 S 3.902691 2.368131 2.367897 4.401399 5.687679 16 O 3.952458 3.214557 3.214201 4.447114 5.357939 17 O 5.127417 3.102633 3.103052 5.512713 7.034063 18 H 4.616413 3.887402 1.084001 2.486172 4.779113 19 H 2.715182 1.083994 3.887432 5.556168 5.915328 11 12 13 14 15 11 H 0.000000 12 H 2.494658 0.000000 13 H 5.561126 3.696844 0.000000 14 H 6.025651 4.960175 2.184245 0.000000 15 S 5.687611 4.401293 2.479257 2.479379 0.000000 16 O 5.357889 4.447094 3.677893 3.677913 1.423937 17 O 7.033777 5.512034 2.737496 2.738098 1.425711 18 H 5.915026 5.555880 3.741288 1.796596 2.968818 19 H 4.779329 2.486270 1.796624 3.741616 2.969250 16 17 18 19 16 O 0.000000 17 O 2.567574 0.000000 18 H 3.604315 3.575912 0.000000 19 H 3.605068 3.575292 4.931065 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 0.655958 -0.729968 -0.645191 2 6 0 0.656083 0.729879 -0.645401 3 6 0 1.801711 1.413510 -0.058984 4 6 0 2.852857 0.723895 0.446319 5 6 0 2.852712 -0.724074 0.446555 6 6 0 1.801440 -1.413647 -0.058550 7 6 0 -0.485251 -1.413262 -0.990862 8 6 0 -0.485129 1.413097 -0.990950 9 1 0 1.784027 2.503257 -0.059227 10 1 0 3.719660 1.231712 0.868052 11 1 0 3.719411 -1.231927 0.868459 12 1 0 1.783590 -2.503391 -0.058526 13 1 0 -1.177577 -1.092026 -1.763282 14 1 0 -1.177479 1.092220 -1.763514 15 16 0 -1.810755 0.000213 0.370450 16 8 0 -1.421446 0.000447 1.740135 17 8 0 -3.125869 -0.000403 -0.180120 18 1 0 -0.601512 2.465440 -0.758385 19 1 0 -0.601811 -2.465625 -0.758505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053391 0.7011463 0.6546587 ********************************************************************** 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 -- -1.17909 -1.10953 -1.09179 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85898 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10953 -1.09179 -1.03168 -0.99733 1 1 C 1S 0.06069 0.41300 -0.05970 -0.25013 -0.30084 2 1PX -0.02543 0.02945 -0.00350 0.18555 -0.00022 3 1PY 0.01004 0.06036 -0.00582 -0.02713 0.20438 4 1PZ 0.00349 0.03333 0.00415 0.06587 -0.01898 5 2 C 1S 0.06068 0.41305 -0.05968 -0.25031 0.30064 6 1PX -0.02543 0.02942 -0.00351 0.18560 0.00032 7 1PY -0.01004 -0.06033 0.00583 0.02700 0.20441 8 1PZ 0.00350 0.03335 0.00415 0.06584 0.01898 9 3 C 1S 0.01807 0.32672 -0.04912 0.17459 0.38236 10 1PX -0.00966 -0.01730 -0.00024 0.15220 -0.03730 11 1PY -0.00713 -0.11649 0.01668 -0.06356 -0.00332 12 1PZ -0.00276 -0.00814 0.00171 0.06944 -0.01753 13 4 C 1S 0.00848 0.29613 -0.04795 0.38776 0.17288 14 1PX -0.00570 -0.09897 0.01420 -0.03797 -0.07631 15 1PY -0.00162 -0.04476 0.00725 -0.06446 0.11989 16 1PZ -0.00227 -0.04781 0.00740 -0.01979 -0.03668 17 5 C 1S 0.00848 0.29612 -0.04796 0.38781 -0.17270 18 1PX -0.00570 -0.09895 0.01420 -0.03799 0.07634 19 1PY 0.00162 0.04477 -0.00725 0.06443 0.11992 20 1PZ -0.00227 -0.04783 0.00740 -0.01983 0.03665 21 6 C 1S 0.01807 0.32668 -0.04914 0.17474 -0.38232 22 1PX -0.00965 -0.01726 -0.00024 0.15217 0.03739 23 1PY 0.00713 0.11649 -0.01668 0.06355 -0.00331 24 1PZ -0.00276 -0.00817 0.00171 0.06941 0.01759 25 7 C 1S 0.06750 0.19933 -0.05045 -0.31628 -0.30281 26 1PX -0.00850 0.08851 0.00019 -0.05472 -0.09980 27 1PY 0.02724 0.06519 -0.01344 -0.07968 0.00180 28 1PZ 0.01848 0.02934 0.00666 -0.00868 -0.03429 29 8 C 1S 0.06750 0.19942 -0.05040 -0.31651 0.30263 30 1PX -0.00850 0.08854 0.00018 -0.05479 0.09977 31 1PY -0.02723 -0.06520 0.01343 0.07968 0.00188 32 1PZ 0.01849 0.02935 0.00668 -0.00870 0.03427 33 9 H 1S 0.00608 0.09960 -0.01542 0.04582 0.17474 34 10 H 1S 0.00150 0.08380 -0.01421 0.14411 0.06977 35 11 H 1S 0.00150 0.08380 -0.01421 0.14413 -0.06970 36 12 H 1S 0.00608 0.09958 -0.01542 0.04589 -0.17473 37 13 H 1S 0.03845 0.06965 -0.03632 -0.14304 -0.09388 38 14 H 1S 0.03844 0.06967 -0.03629 -0.14310 0.09380 39 15 S 1S 0.63389 -0.02779 -0.00739 -0.02250 0.00001 40 1PX -0.15138 0.12089 0.30241 -0.09620 -0.00004 41 1PY -0.00006 0.00003 0.00016 -0.00003 0.04854 42 1PZ 0.14323 0.00146 0.36656 0.07505 0.00000 43 1D 0 0.04150 0.00561 0.07700 0.00423 0.00000 44 1D+1 0.07306 -0.01519 -0.00925 0.01605 0.00000 45 1D-1 0.00004 -0.00001 0.00000 0.00001 -0.00366 46 1D+2 0.05206 -0.01261 -0.04377 0.00717 0.00001 47 1D-2 0.00005 -0.00001 -0.00004 0.00001 0.00448 48 16 O 1S 0.44561 0.02154 0.58786 0.06697 -0.00001 49 1PX -0.09701 0.01912 -0.02881 -0.02638 -0.00001 50 1PY -0.00005 0.00000 -0.00002 -0.00001 0.01148 51 1PZ -0.24609 -0.00882 -0.18223 -0.00625 0.00000 52 17 O 1S 0.42852 -0.15854 -0.57011 0.08775 0.00006 53 1PX 0.22787 -0.04871 -0.17942 0.00866 0.00001 54 1PY 0.00011 -0.00003 -0.00008 0.00001 0.01146 55 1PZ 0.12368 -0.03187 -0.04351 0.03045 0.00001 56 18 H 1S 0.02309 0.06509 -0.01685 -0.10634 0.14075 57 19 H 1S 0.02308 0.06505 -0.01688 -0.10623 -0.14079 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85898 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.13125 -0.19804 0.20639 0.21132 -0.02975 2 1PX -0.15857 -0.21371 -0.04180 0.13360 0.03340 3 1PY -0.08664 -0.07073 0.31045 -0.12597 0.04766 4 1PZ -0.05867 -0.08262 -0.03368 0.06285 0.05921 5 2 C 1S -0.13113 -0.19810 0.20642 -0.21135 -0.02935 6 1PX 0.15860 -0.21368 -0.04185 -0.13354 0.03368 7 1PY -0.08667 0.07070 -0.31043 -0.12610 -0.04742 8 1PZ 0.05866 -0.08262 -0.03361 -0.06267 0.05935 9 3 C 1S 0.28204 -0.18681 -0.29077 -0.12654 0.03976 10 1PX 0.16700 0.14971 -0.01810 0.26166 0.01061 11 1PY -0.01299 0.01753 -0.19787 -0.01176 -0.01226 12 1PZ 0.07692 0.07987 -0.01353 0.13106 0.01544 13 4 C 1S 0.28032 0.29493 0.10217 0.24441 -0.03408 14 1PX -0.06408 0.15312 0.10911 0.06752 -0.05683 15 1PY 0.18575 -0.11615 -0.20262 0.15087 0.03110 16 1PZ -0.03187 0.07640 0.05057 0.03381 -0.02285 17 5 C 1S -0.28042 0.29487 0.10219 -0.24448 -0.03359 18 1PX 0.06408 0.15316 0.10915 -0.06761 -0.05669 19 1PY 0.18571 0.11619 0.20260 0.15083 -0.03140 20 1PZ 0.03180 0.07637 0.05051 -0.03390 -0.02277 21 6 C 1S -0.28200 -0.18684 -0.29078 0.12661 0.03950 22 1PX -0.16705 0.14965 -0.01805 -0.26165 0.01112 23 1PY -0.01298 -0.01754 0.19786 -0.01169 0.01229 24 1PZ -0.07695 0.07985 -0.01357 -0.13104 0.01569 25 7 C 1S 0.35979 0.28080 -0.16839 -0.24351 -0.08809 26 1PX 0.03078 -0.10640 0.06143 0.20048 -0.07012 27 1PY -0.00312 -0.01001 0.17411 0.06886 0.05492 28 1PZ 0.00224 -0.04934 0.01181 0.08768 0.04771 29 8 C 1S -0.35978 0.28072 -0.16838 0.24329 -0.08856 30 1PX -0.03076 -0.10643 0.06146 -0.20062 -0.06977 31 1PY -0.00317 0.01003 -0.17415 0.06876 -0.05505 32 1PZ -0.00223 -0.04934 0.01184 -0.08757 0.04792 33 9 H 1S 0.11677 -0.07304 -0.24978 -0.06685 0.00931 34 10 H 1S 0.13794 0.18818 0.05353 0.19396 -0.04017 35 11 H 1S -0.13800 0.18815 0.05354 -0.19405 -0.03978 36 12 H 1S -0.11675 -0.07305 -0.24978 0.06684 0.00916 37 13 H 1S 0.14828 0.19274 -0.08302 -0.20665 -0.02067 38 14 H 1S -0.14828 0.19271 -0.08306 0.20660 -0.02109 39 15 S 1S -0.00002 0.09479 -0.00700 0.00051 0.50448 40 1PX 0.00001 0.08005 0.00408 0.00006 0.06768 41 1PY -0.06997 0.00001 -0.00002 0.09161 -0.00005 42 1PZ 0.00003 -0.07206 0.00410 -0.00008 -0.05754 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27 1PY 1.13172 28 1PZ 1.08883 29 8 C 1S 1.13337 30 1PX 1.05872 31 1PY 1.13173 32 1PZ 1.08880 33 9 H 1S 0.84452 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.82431 38 14 H 1S 0.82430 39 15 S 1S 1.80179 40 1PX 0.81607 41 1PY 0.75529 42 1PZ 0.80757 43 1D 0 0.10729 44 1D+1 0.20230 45 1D-1 0.05503 46 1D+2 0.06776 47 1D-2 0.04653 48 16 O 1S 1.87481 49 1PX 1.66804 50 1PY 1.63618 51 1PZ 1.46489 52 17 O 1S 1.87419 53 1PX 1.51509 54 1PY 1.64440 55 1PZ 1.63918 56 18 H 1S 0.83412 57 19 H 1S 0.83410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948747 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948830 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172147 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125526 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172187 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412649 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412616 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844518 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849775 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844510 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824312 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824303 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659622 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643911 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672857 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834121 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834103 Mulliken charges: 1 1 C 0.051253 2 C 0.051170 3 C -0.172147 4 C -0.125526 5 C -0.125494 6 C -0.172187 7 C -0.412649 8 C -0.412616 9 H 0.155482 10 H 0.150228 11 H 0.150225 12 H 0.155490 13 H 0.175688 14 H 0.175697 15 S 1.340378 16 O -0.643911 17 O -0.672857 18 H 0.165879 19 H 0.165897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051253 2 C 0.051170 3 C -0.016664 4 C 0.024702 5 C 0.024731 6 C -0.016697 7 C -0.071064 8 C -0.071040 15 S 1.340378 16 O -0.643911 17 O -0.672857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2215 Y= 0.0014 Z= -1.9535 Tot= 3.7675 N-N= 3.377143271226D+02 E-N=-6.035274518858D+02 KE=-3.434133594927D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179094 -0.911284 2 O -1.109525 -1.101004 3 O -1.091787 -0.871290 4 O -1.031681 -1.024902 5 O -0.997330 -1.002863 6 O -0.910141 -0.910247 7 O -0.858978 -0.859483 8 O -0.782178 -0.777058 9 O -0.736732 -0.735603 10 O -0.731251 -0.607866 11 O -0.640870 -0.624415 12 O -0.619893 -0.575852 13 O -0.601196 -0.606866 14 O -0.554958 -0.472065 15 O -0.552544 -0.403002 16 O -0.541596 -0.426809 17 O -0.537173 -0.519997 18 O -0.532715 -0.426769 19 O -0.521926 -0.533831 20 O -0.512253 -0.481296 21 O -0.481918 -0.442138 22 O -0.466787 -0.448287 23 O -0.443617 -0.438852 24 O -0.435139 -0.269254 25 O -0.431657 -0.268673 26 O -0.415215 -0.381816 27 O -0.398903 -0.404881 28 O -0.329458 -0.299993 29 O -0.329417 -0.344274 30 V -0.054840 -0.293512 31 V -0.015583 -0.176829 32 V 0.016253 -0.263519 33 V 0.027783 -0.230589 34 V 0.046743 -0.097469 35 V 0.082055 -0.238587 36 V 0.102041 -0.037334 37 V 0.130769 -0.214236 38 V 0.134068 -0.206931 39 V 0.148561 -0.229270 40 V 0.159660 -0.195988 41 V 0.169939 -0.217926 42 V 0.175799 -0.197590 43 V 0.183566 -0.207587 44 V 0.196614 -0.235342 45 V 0.197517 -0.222740 46 V 0.201915 -0.240599 47 V 0.204242 -0.244167 48 V 0.208170 -0.268409 49 V 0.213880 -0.230426 50 V 0.215102 -0.230320 51 V 0.215320 -0.232410 52 V 0.220598 -0.224925 53 V 0.289537 -0.077377 54 V 0.292943 -0.123734 55 V 0.301229 -0.085607 56 V 0.302116 -0.106764 57 V 0.337424 -0.036237 Total kinetic energy from orbitals=-3.434133594927D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C8H8O2S1|AS6115|22-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||cheletrophic ts opt||0,1|C,0.7940342515, -0.7169699313,-0.46172896|C,0.8058749132,0.742185093,-0.4183535211|C,1 .9919694513,1.4007094615,0.1138348217|C,3.0675796669,0.6896805411,0.53 01398098|C,3.0558156377,-0.7576020352,0.4871468186|C,1.9690118137,-1.4 251068584,0.0298626794|C,-0.3723208447,-1.382481616,-0.7540418519|C,-0 .3494957702,1.4425271192,-0.6697394114|H,1.9830622302,2.4900505824,0.1 472627125|H,3.9635267024,1.1791713375,0.9106156072|H,3.9435092603,-1.2 833003603,0.8374700451|H,1.9424444829,-2.514221739,-0.0015131668|H,-1. 1098162966,-1.0337524919,-1.4707211238|H,-1.0921841208,1.1494547964,-1 .4057346123|S,-1.5970654113,-0.0028440052,0.73076272|O,-1.1213526484,- 0.0465095962,2.0721755163|O,-2.9445262152,0.0212691357,0.2655542708|H, -0.4423774144,2.4880295199,-0.3988946262|H,-0.4823026885,-2.4406719532 ,-0.5462427278||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040018|RMSD=9 .532e-009|RMSF=1.519e-005|Dipole=1.2158974,0.0160829,-0.8476007|PG=C01 [X(C8H8O2S1)]||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 13:47:01 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\cheletrophic reaction ts opt.chk" ------------------- cheletrophic ts opt ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7940342515,-0.7169699313,-0.46172896 C,0,0.8058749132,0.742185093,-0.4183535211 C,0,1.9919694513,1.4007094615,0.1138348217 C,0,3.0675796669,0.6896805411,0.5301398098 C,0,3.0558156377,-0.7576020352,0.4871468186 C,0,1.9690118137,-1.4251068584,0.0298626794 C,0,-0.3723208447,-1.382481616,-0.7540418519 C,0,-0.3494957702,1.4425271192,-0.6697394114 H,0,1.9830622302,2.4900505824,0.1472627125 H,0,3.9635267024,1.1791713375,0.9106156072 H,0,3.9435092603,-1.2833003603,0.8374700451 H,0,1.9424444829,-2.514221739,-0.0015131668 H,0,-1.1098162966,-1.0337524919,-1.4707211238 H,0,-1.0921841208,1.1494547964,-1.4057346123 S,0,-1.5970654113,-0.0028440052,0.73076272 O,0,-1.1213526484,-0.0465095962,2.0721755163 O,0,-2.9445262152,0.0212691357,0.2655542708 H,0,-0.4423774144,2.4880295199,-0.3988946262 H,0,-0.4823026885,-2.4406719532,-0.5462427278 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3742 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3681 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3679 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.084 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9781 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8165 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.38 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9772 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8098 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3851 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4121 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1424 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.438 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6236 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7816 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5943 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7816 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6234 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4116 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1432 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.143 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3433 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.202 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 82.8463 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 111.7844 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 113.3315 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 124.1563 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 91.3574 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 121.1882 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 82.8646 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 111.7803 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 113.316 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 73.279 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 113.5789 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 107.1011 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 113.5705 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 107.1357 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5834 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0017 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.727 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.745 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0163 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4573 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5288 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0319 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9542 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8051 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.459 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -163.9721 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.8087 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9271 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 5.414 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4555 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.526 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.014 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9675 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8502 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4449 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 163.9439 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7795 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9255 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -5.4264 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4949 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.7987 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5288 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1776 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0015 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7171 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7189 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0003 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4936 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.535 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.7988 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1727 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4092 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -58.5231 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 153.6739 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -73.8458 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 177.2219 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 29.4189 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 175.471 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) 66.5387 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) -81.2643 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -50.4083 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 58.5347 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -153.6276 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 73.8571 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -177.1999 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -29.3622 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -175.457 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) -66.514 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) 81.3237 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 0.794034 -0.716970 -0.461729 2 6 0 0.805875 0.742185 -0.418354 3 6 0 1.991969 1.400709 0.113835 4 6 0 3.067580 0.689681 0.530140 5 6 0 3.055816 -0.757602 0.487147 6 6 0 1.969012 -1.425107 0.029863 7 6 0 -0.372321 -1.382482 -0.754042 8 6 0 -0.349496 1.442527 -0.669739 9 1 0 1.983062 2.490051 0.147263 10 1 0 3.963527 1.179171 0.910616 11 1 0 3.943509 -1.283300 0.837470 12 1 0 1.942444 -2.514222 -0.001513 13 1 0 -1.109816 -1.033752 -1.470721 14 1 0 -1.092184 1.149455 -1.405735 15 16 0 -1.597065 -0.002844 0.730763 16 8 0 -1.121353 -0.046510 2.072176 17 8 0 -2.944526 0.021269 0.265554 18 1 0 -0.442377 2.488030 -0.398895 19 1 0 -0.482303 -2.440672 -0.546243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459848 0.000000 3 C 2.500178 1.457292 0.000000 4 C 2.851575 2.453101 1.354920 0.000000 5 C 2.453094 2.851583 2.435044 1.447969 0.000000 6 C 1.457289 2.500188 2.827157 2.435047 1.354922 7 C 1.374313 2.452558 3.753562 4.216147 3.699073 8 C 2.452419 1.374247 2.469453 3.699039 4.216053 9 H 3.474139 2.181909 1.089890 2.136377 3.437087 10 H 3.940097 3.453676 2.137984 1.089534 2.180449 11 H 3.453671 3.940106 3.396478 2.180449 1.089534 12 H 2.181916 3.474152 3.916943 3.437088 2.136375 13 H 2.177857 2.816257 4.249529 4.942095 4.611073 14 H 2.816471 2.177939 3.447350 4.611143 4.942243 15 S 2.765749 2.765802 3.902785 4.720037 4.719991 16 O 3.246367 3.246380 3.952508 4.524047 4.524014 17 O 3.879532 3.879814 5.127852 6.054932 6.054737 18 H 3.435794 2.146272 2.714996 4.051785 4.853509 19 H 2.146469 3.436035 4.616702 4.853800 4.052024 6 7 8 9 10 6 C 0.000000 7 C 2.469446 0.000000 8 C 3.753431 2.826358 0.000000 9 H 3.916942 4.621329 2.684329 0.000000 10 H 3.396481 5.304029 4.600983 2.494665 0.000000 11 H 2.137985 4.600993 5.303933 4.307890 2.463639 12 H 1.089891 2.684264 4.621188 5.006648 4.307889 13 H 3.447331 1.085882 2.711387 4.959935 6.025496 14 H 4.249733 2.711754 1.085894 3.696774 5.561167 15 S 3.902691 2.368131 2.367897 4.401399 5.687679 16 O 3.952458 3.214557 3.214201 4.447114 5.357939 17 O 5.127417 3.102633 3.103052 5.512713 7.034063 18 H 4.616413 3.887402 1.084001 2.486172 4.779113 19 H 2.715182 1.083994 3.887432 5.556168 5.915328 11 12 13 14 15 11 H 0.000000 12 H 2.494658 0.000000 13 H 5.561126 3.696844 0.000000 14 H 6.025651 4.960175 2.184245 0.000000 15 S 5.687611 4.401293 2.479257 2.479379 0.000000 16 O 5.357889 4.447094 3.677893 3.677913 1.423937 17 O 7.033777 5.512034 2.737496 2.738098 1.425711 18 H 5.915026 5.555880 3.741288 1.796596 2.968818 19 H 4.779329 2.486270 1.796624 3.741616 2.969250 16 17 18 19 16 O 0.000000 17 O 2.567574 0.000000 18 H 3.604315 3.575912 0.000000 19 H 3.605068 3.575292 4.931065 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 0.655958 -0.729968 -0.645191 2 6 0 0.656083 0.729879 -0.645401 3 6 0 1.801711 1.413510 -0.058984 4 6 0 2.852857 0.723895 0.446319 5 6 0 2.852712 -0.724074 0.446555 6 6 0 1.801440 -1.413647 -0.058550 7 6 0 -0.485251 -1.413262 -0.990862 8 6 0 -0.485129 1.413097 -0.990950 9 1 0 1.784027 2.503257 -0.059227 10 1 0 3.719660 1.231712 0.868052 11 1 0 3.719411 -1.231927 0.868459 12 1 0 1.783590 -2.503391 -0.058526 13 1 0 -1.177577 -1.092026 -1.763282 14 1 0 -1.177479 1.092220 -1.763514 15 16 0 -1.810755 0.000213 0.370450 16 8 0 -1.421446 0.000447 1.740135 17 8 0 -3.125869 -0.000403 -0.180120 18 1 0 -0.601512 2.465440 -0.758385 19 1 0 -0.601811 -2.465625 -0.758505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053391 0.7011463 0.6546587 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239581828519 -1.379440405182 -1.219235149934 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 1.239817747188 1.379271715685 -1.219631423902 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.404740056761 2.671147179184 -0.111463498180 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.391118893165 1.367962978551 0.843420866540 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.390844161957 -1.368301451798 0.843867195443 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.404228961026 -2.671405046112 -0.110644205490 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.916991382124 -2.670677972652 -1.872457382055 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.916760820399 2.670365494350 -1.872623743836 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.371322220440 4.730470159870 -0.111923386126 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.029139020137 2.327597607249 1.640381329208 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.028668013858 -2.328005578655 1.641149302566 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.370497454804 -4.730723526811 -0.110597198790 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -2.225297198816 -2.063629908184 -3.332120539438 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.225113162427 2.063995779855 -3.332558428046 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.421831697084 0.000403066053 0.700049029968 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.686143704709 0.000844318462 3.288377745793 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.907035526619 -0.000761837957 -0.340378280692 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.136693862664 4.659007153295 -1.433139606532 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.137258157918 -4.659355539657 -1.433367624647 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7143271226 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\cheletrophic reaction ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400176202129E-02 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 1.0001 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=3.33D-01 Max=5.46D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.57D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.69D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.85D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.60D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.61D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.24D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17909 -1.10953 -1.09179 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85898 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10953 -1.09179 -1.03168 -0.99733 1 1 C 1S 0.06069 0.41300 -0.05970 -0.25013 -0.30084 2 1PX -0.02543 0.02945 -0.00350 0.18555 -0.00022 3 1PY 0.01004 0.06036 -0.00582 -0.02713 0.20438 4 1PZ 0.00349 0.03333 0.00415 0.06587 -0.01898 5 2 C 1S 0.06068 0.41305 -0.05968 -0.25031 0.30064 6 1PX -0.02543 0.02942 -0.00351 0.18560 0.00032 7 1PY -0.01004 -0.06033 0.00583 0.02700 0.20441 8 1PZ 0.00350 0.03335 0.00415 0.06584 0.01898 9 3 C 1S 0.01807 0.32672 -0.04912 0.17459 0.38236 10 1PX -0.00966 -0.01730 -0.00024 0.15220 -0.03730 11 1PY -0.00713 -0.11649 0.01668 -0.06356 -0.00332 12 1PZ -0.00276 -0.00814 0.00171 0.06944 -0.01753 13 4 C 1S 0.00848 0.29613 -0.04795 0.38776 0.17288 14 1PX -0.00570 -0.09897 0.01420 -0.03797 -0.07631 15 1PY -0.00162 -0.04476 0.00725 -0.06446 0.11989 16 1PZ -0.00227 -0.04781 0.00740 -0.01979 -0.03668 17 5 C 1S 0.00848 0.29612 -0.04796 0.38781 -0.17270 18 1PX -0.00570 -0.09895 0.01420 -0.03799 0.07634 19 1PY 0.00162 0.04477 -0.00725 0.06443 0.11992 20 1PZ -0.00227 -0.04783 0.00740 -0.01983 0.03665 21 6 C 1S 0.01807 0.32668 -0.04914 0.17474 -0.38232 22 1PX -0.00965 -0.01726 -0.00024 0.15217 0.03739 23 1PY 0.00713 0.11649 -0.01668 0.06355 -0.00331 24 1PZ -0.00276 -0.00817 0.00171 0.06941 0.01759 25 7 C 1S 0.06750 0.19933 -0.05045 -0.31628 -0.30281 26 1PX -0.00850 0.08851 0.00019 -0.05472 -0.09980 27 1PY 0.02724 0.06519 -0.01344 -0.07968 0.00180 28 1PZ 0.01848 0.02934 0.00666 -0.00868 -0.03429 29 8 C 1S 0.06750 0.19942 -0.05040 -0.31651 0.30263 30 1PX -0.00850 0.08854 0.00018 -0.05479 0.09977 31 1PY -0.02723 -0.06520 0.01343 0.07968 0.00188 32 1PZ 0.01849 0.02935 0.00668 -0.00870 0.03427 33 9 H 1S 0.00608 0.09960 -0.01542 0.04582 0.17474 34 10 H 1S 0.00150 0.08380 -0.01421 0.14411 0.06977 35 11 H 1S 0.00150 0.08380 -0.01421 0.14413 -0.06970 36 12 H 1S 0.00608 0.09958 -0.01542 0.04589 -0.17473 37 13 H 1S 0.03845 0.06965 -0.03632 -0.14304 -0.09388 38 14 H 1S 0.03844 0.06967 -0.03629 -0.14310 0.09380 39 15 S 1S 0.63389 -0.02779 -0.00739 -0.02250 0.00001 40 1PX -0.15138 0.12089 0.30241 -0.09620 -0.00004 41 1PY -0.00006 0.00003 0.00016 -0.00003 0.04854 42 1PZ 0.14323 0.00146 0.36656 0.07505 0.00000 43 1D 0 0.04150 0.00561 0.07700 0.00423 0.00000 44 1D+1 0.07306 -0.01519 -0.00925 0.01605 0.00000 45 1D-1 0.00004 -0.00001 0.00000 0.00001 -0.00366 46 1D+2 0.05206 -0.01261 -0.04377 0.00717 0.00001 47 1D-2 0.00005 -0.00001 -0.00004 0.00001 0.00448 48 16 O 1S 0.44561 0.02154 0.58786 0.06697 -0.00001 49 1PX -0.09701 0.01912 -0.02881 -0.02638 -0.00001 50 1PY -0.00005 0.00000 -0.00002 -0.00001 0.01148 51 1PZ -0.24609 -0.00882 -0.18223 -0.00625 0.00000 52 17 O 1S 0.42852 -0.15854 -0.57011 0.08775 0.00006 53 1PX 0.22787 -0.04871 -0.17942 0.00866 0.00001 54 1PY 0.00011 -0.00003 -0.00008 0.00001 0.01146 55 1PZ 0.12368 -0.03187 -0.04351 0.03045 0.00001 56 18 H 1S 0.02309 0.06509 -0.01685 -0.10634 0.14075 57 19 H 1S 0.02308 0.06505 -0.01688 -0.10623 -0.14079 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85898 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.13125 -0.19804 0.20639 0.21132 -0.02975 2 1PX -0.15857 -0.21371 -0.04180 0.13360 0.03340 3 1PY -0.08664 -0.07073 0.31045 -0.12597 0.04766 4 1PZ -0.05867 -0.08262 -0.03368 0.06285 0.05921 5 2 C 1S -0.13113 -0.19810 0.20642 -0.21135 -0.02935 6 1PX 0.15860 -0.21368 -0.04185 -0.13354 0.03368 7 1PY -0.08667 0.07070 -0.31043 -0.12610 -0.04742 8 1PZ 0.05866 -0.08262 -0.03361 -0.06267 0.05935 9 3 C 1S 0.28204 -0.18681 -0.29077 -0.12654 0.03976 10 1PX 0.16700 0.14971 -0.01810 0.26166 0.01061 11 1PY -0.01299 0.01753 -0.19787 -0.01176 -0.01226 12 1PZ 0.07692 0.07987 -0.01353 0.13106 0.01544 13 4 C 1S 0.28032 0.29493 0.10217 0.24441 -0.03408 14 1PX -0.06408 0.15312 0.10911 0.06752 -0.05683 15 1PY 0.18575 -0.11615 -0.20262 0.15087 0.03110 16 1PZ -0.03187 0.07640 0.05057 0.03381 -0.02285 17 5 C 1S -0.28042 0.29487 0.10219 -0.24448 -0.03359 18 1PX 0.06408 0.15316 0.10915 -0.06761 -0.05669 19 1PY 0.18571 0.11619 0.20260 0.15083 -0.03140 20 1PZ 0.03180 0.07637 0.05051 -0.03390 -0.02277 21 6 C 1S -0.28200 -0.18684 -0.29078 0.12661 0.03950 22 1PX -0.16705 0.14965 -0.01805 -0.26165 0.01112 23 1PY -0.01298 -0.01754 0.19786 -0.01169 0.01229 24 1PZ -0.07695 0.07985 -0.01357 -0.13104 0.01569 25 7 C 1S 0.35979 0.28080 -0.16839 -0.24351 -0.08809 26 1PX 0.03078 -0.10640 0.06143 0.20048 -0.07012 27 1PY -0.00312 -0.01001 0.17411 0.06886 0.05492 28 1PZ 0.00224 -0.04934 0.01181 0.08768 0.04771 29 8 C 1S -0.35978 0.28072 -0.16838 0.24329 -0.08856 30 1PX -0.03076 -0.10643 0.06146 -0.20062 -0.06977 31 1PY -0.00317 0.01003 -0.17415 0.06876 -0.05505 32 1PZ -0.00223 -0.04934 0.01184 -0.08757 0.04792 33 9 H 1S 0.11677 -0.07304 -0.24978 -0.06685 0.00931 34 10 H 1S 0.13794 0.18818 0.05353 0.19396 -0.04017 35 11 H 1S -0.13800 0.18815 0.05354 -0.19405 -0.03978 36 12 H 1S -0.11675 -0.07305 -0.24978 0.06684 0.00916 37 13 H 1S 0.14828 0.19274 -0.08302 -0.20665 -0.02067 38 14 H 1S -0.14828 0.19271 -0.08306 0.20660 -0.02109 39 15 S 1S -0.00002 0.09479 -0.00700 0.00051 0.50448 40 1PX 0.00001 0.08005 0.00408 0.00006 0.06768 41 1PY -0.06997 0.00001 -0.00002 0.09161 -0.00005 42 1PZ 0.00003 -0.07206 0.00410 -0.00008 -0.05754 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1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.46489 52 17 O 1S 0.00000 1.87419 53 1PX 0.00000 0.00000 1.51509 54 1PY 0.00000 0.00000 0.00000 1.64440 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63918 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83412 57 19 H 1S 0.00000 0.83410 Gross orbital populations: 1 1 1 C 1S 1.08974 2 1PX 0.94267 3 1PY 0.95305 4 1PZ 0.96328 5 2 C 1S 1.08972 6 1PX 0.94270 7 1PY 0.95306 8 1PZ 0.96336 9 3 C 1S 1.11069 10 1PX 0.98470 11 1PY 1.07192 12 1PZ 1.00484 13 4 C 1S 1.10810 14 1PX 1.03477 15 1PY 0.99098 16 1PZ 0.99167 17 5 C 1S 1.10810 18 1PX 1.03475 19 1PY 0.99098 20 1PZ 0.99167 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07193 24 1PZ 1.00486 25 7 C 1S 1.13338 26 1PX 1.05872 27 1PY 1.13172 28 1PZ 1.08883 29 8 C 1S 1.13337 30 1PX 1.05872 31 1PY 1.13173 32 1PZ 1.08880 33 9 H 1S 0.84452 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.82431 38 14 H 1S 0.82430 39 15 S 1S 1.80179 40 1PX 0.81607 41 1PY 0.75529 42 1PZ 0.80757 43 1D 0 0.10729 44 1D+1 0.20230 45 1D-1 0.05503 46 1D+2 0.06776 47 1D-2 0.04653 48 16 O 1S 1.87481 49 1PX 1.66804 50 1PY 1.63618 51 1PZ 1.46489 52 17 O 1S 1.87419 53 1PX 1.51509 54 1PY 1.64440 55 1PZ 1.63918 56 18 H 1S 0.83412 57 19 H 1S 0.83410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948747 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948830 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172147 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125526 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172187 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412650 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412616 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844518 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849775 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844510 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824312 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824303 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659622 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643911 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672857 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834121 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834103 Mulliken charges: 1 1 C 0.051253 2 C 0.051170 3 C -0.172147 4 C -0.125526 5 C -0.125494 6 C -0.172187 7 C -0.412650 8 C -0.412616 9 H 0.155482 10 H 0.150228 11 H 0.150225 12 H 0.155490 13 H 0.175688 14 H 0.175697 15 S 1.340378 16 O -0.643911 17 O -0.672857 18 H 0.165879 19 H 0.165897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051253 2 C 0.051170 3 C -0.016664 4 C 0.024702 5 C 0.024731 6 C -0.016697 7 C -0.071064 8 C -0.071040 15 S 1.340378 16 O -0.643911 17 O -0.672857 APT charges: 1 1 C -0.081818 2 C -0.082154 3 C -0.166404 4 C -0.161626 5 C -0.161498 6 C -0.166519 7 C -0.264826 8 C -0.264558 9 H 0.179002 10 H 0.190467 11 H 0.190459 12 H 0.179010 13 H 0.123234 14 H 0.123255 15 S 1.671497 16 O -0.792292 17 O -0.955866 18 H 0.220271 19 H 0.220303 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081818 2 C -0.082154 3 C 0.012598 4 C 0.028842 5 C 0.028961 6 C 0.012491 7 C 0.078711 8 C 0.078968 15 S 1.671497 16 O -0.792292 17 O -0.955866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2215 Y= 0.0014 Z= -1.9535 Tot= 3.7675 N-N= 3.377143271226D+02 E-N=-6.035274518726D+02 KE=-3.434133594897D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179094 -0.911284 2 O -1.109525 -1.101004 3 O -1.091787 -0.871290 4 O -1.031681 -1.024902 5 O -0.997330 -1.002863 6 O -0.910141 -0.910247 7 O -0.858978 -0.859483 8 O -0.782178 -0.777058 9 O -0.736732 -0.735603 10 O -0.731251 -0.607866 11 O -0.640870 -0.624415 12 O -0.619893 -0.575852 13 O -0.601196 -0.606866 14 O -0.554958 -0.472065 15 O -0.552544 -0.403002 16 O -0.541596 -0.426809 17 O -0.537173 -0.519997 18 O -0.532715 -0.426769 19 O -0.521926 -0.533831 20 O -0.512253 -0.481296 21 O -0.481918 -0.442138 22 O -0.466787 -0.448287 23 O -0.443617 -0.438852 24 O -0.435139 -0.269254 25 O -0.431657 -0.268673 26 O -0.415215 -0.381816 27 O -0.398903 -0.404881 28 O -0.329458 -0.299994 29 O -0.329417 -0.344274 30 V -0.054840 -0.293512 31 V -0.015583 -0.176829 32 V 0.016253 -0.263519 33 V 0.027783 -0.230589 34 V 0.046743 -0.097469 35 V 0.082055 -0.238587 36 V 0.102041 -0.037334 37 V 0.130769 -0.214236 38 V 0.134068 -0.206931 39 V 0.148561 -0.229270 40 V 0.159660 -0.195988 41 V 0.169939 -0.217926 42 V 0.175799 -0.197590 43 V 0.183566 -0.207587 44 V 0.196614 -0.235342 45 V 0.197517 -0.222740 46 V 0.201915 -0.240599 47 V 0.204242 -0.244167 48 V 0.208170 -0.268409 49 V 0.213880 -0.230426 50 V 0.215102 -0.230320 51 V 0.215320 -0.232410 52 V 0.220598 -0.224925 53 V 0.289537 -0.077377 54 V 0.292943 -0.123734 55 V 0.301229 -0.085607 56 V 0.302116 -0.106764 57 V 0.337424 -0.036237 Total kinetic energy from orbitals=-3.434133594897D+01 Exact polarizability: 160.787 0.003 107.373 19.758 0.008 61.757 Approx polarizability: 131.076 0.012 83.334 27.283 0.005 56.599 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 --- -486.6115 -2.5396 -1.3181 -0.1352 -0.0181 0.7311 Low frequencies --- 1.4748 73.6410 77.7369 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.1918171 77.6717909 29.4720060 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 -- -486.6115 73.6410 77.7369 Red. masses -- 5.9713 7.6309 6.2030 Frc consts -- 0.8331 0.0244 0.0221 IR Inten -- 10.2124 3.4675 1.5947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.06 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.08 0.00 -0.01 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.09 0.00 0.00 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.04 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 17 8 -0.04 0.00 -0.03 -0.02 0.00 0.25 0.00 -0.16 0.00 18 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 19 1 0.27 -0.20 -0.38 -0.05 0.01 -0.17 0.10 -0.08 -0.10 4 5 6 A A A Frequencies -- 97.9347 149.9281 165.3634 Red. masses -- 6.5299 10.1537 4.0970 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4852 4.9927 16.5023 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.22 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.24 -0.10 -0.02 0.25 11 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 17 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 18 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 19 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.6404 241.4400 287.6715 Red. masses -- 5.2889 13.2162 3.8466 Frc consts -- 0.1615 0.4539 0.1876 IR Inten -- 5.2482 83.8159 24.9389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 8 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.38 0.09 -0.04 0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 17 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 18 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 19 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 10 11 12 A A A Frequencies -- 366.2141 410.2175 442.5008 Red. masses -- 3.6326 2.5421 2.6364 Frc consts -- 0.2870 0.2520 0.3041 IR Inten -- 43.4770 0.5065 0.9945 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.07 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.09 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.02 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 19 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 13 14 15 A A A Frequencies -- 449.2625 486.3386 558.3665 Red. masses -- 2.9831 4.8320 6.7788 Frc consts -- 0.3547 0.6734 1.2452 IR Inten -- 47.1022 0.3614 1.1514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.01 -0.01 -0.05 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.02 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 19 1 0.06 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 16 17 18 A A A Frequencies -- 708.2430 729.4261 741.3148 Red. masses -- 3.1352 1.1333 1.0747 Frc consts -- 0.9266 0.3553 0.3480 IR Inten -- 0.0287 3.3431 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 0.02 2 6 0.12 0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 -0.02 3 6 0.00 0.02 0.04 0.02 0.01 -0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 0.01 0.00 -0.01 -0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 0.01 0.00 -0.01 0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 0.02 -0.01 -0.02 0.01 0.00 0.01 7 6 0.02 -0.04 -0.03 -0.02 0.02 0.05 -0.02 0.01 0.04 8 6 -0.02 -0.04 0.03 -0.02 -0.02 0.05 0.02 0.01 -0.04 9 1 -0.20 0.01 0.53 -0.09 0.00 0.22 0.02 0.00 -0.06 10 1 0.06 -0.03 -0.07 -0.09 0.00 0.21 -0.02 0.01 -0.01 11 1 -0.06 -0.03 0.07 -0.09 0.00 0.21 0.02 0.01 0.01 12 1 0.20 0.01 -0.53 -0.09 0.00 0.22 -0.02 0.00 0.06 13 1 0.16 0.06 -0.12 -0.27 0.15 0.32 -0.28 0.17 0.34 14 1 -0.16 0.06 0.12 -0.27 -0.15 0.32 0.28 0.17 -0.34 15 16 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.02 -0.06 0.17 0.19 0.10 -0.38 -0.22 -0.13 0.45 19 1 -0.02 -0.06 -0.17 0.19 -0.10 -0.38 0.22 -0.13 -0.45 19 20 21 A A A Frequencies -- 813.0142 820.6320 859.5333 Red. masses -- 1.2593 5.6168 2.7376 Frc consts -- 0.4904 2.2286 1.1916 IR Inten -- 73.9802 2.3835 6.3404 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 -0.03 -0.13 -0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 -0.03 0.13 -0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 0.09 0.14 0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 0.05 0.03 0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 0.05 -0.03 0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 0.09 -0.14 0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 0.20 0.14 0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 0.14 -0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 0.20 -0.14 0.09 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 0.13 0.02 -0.11 -0.06 0.03 0.09 -0.53 0.03 0.04 19 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 22 23 24 A A A Frequencies -- 894.3088 944.5335 955.8960 Red. masses -- 1.4650 1.5138 1.6193 Frc consts -- 0.6903 0.7957 0.8717 IR Inten -- 1.1309 5.6608 7.1862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 0.04 -0.02 -0.05 2 6 0.03 0.00 -0.06 0.02 0.01 -0.01 -0.04 -0.02 0.05 3 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 0.04 0.09 0.00 4 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 0.02 -0.02 -0.03 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 -0.02 -0.02 0.04 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 -0.04 0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 0.04 -0.07 0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 -0.04 -0.07 -0.07 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 0.05 0.08 0.12 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 -0.02 -0.14 0.19 11 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 0.03 -0.14 -0.20 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 -0.05 0.08 -0.11 13 1 0.14 0.08 -0.08 0.30 0.39 -0.01 0.30 0.38 -0.02 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 -0.29 0.39 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 18 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 0.33 -0.06 0.21 19 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 -0.33 -0.06 -0.21 25 26 27 A A A Frequencies -- 956.6615 976.1988 985.6456 Red. masses -- 1.6690 2.9035 1.6946 Frc consts -- 0.9000 1.6303 0.9700 IR Inten -- 21.3474 194.8846 0.0190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.03 -0.02 -0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 0.03 0.02 -0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 -0.04 0.00 0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 0.19 0.01 -0.30 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 -0.08 0.01 0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 -0.15 -0.01 0.33 13 1 0.03 -0.22 -0.16 0.25 0.06 -0.17 -0.02 -0.07 -0.03 14 1 0.04 0.21 -0.16 0.25 -0.06 -0.17 0.02 -0.07 0.03 15 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 17 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 18 1 0.18 0.05 -0.08 0.02 0.15 -0.39 -0.06 0.00 -0.02 19 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.1375 1049.1123 1103.5353 Red. masses -- 1.7313 1.1966 1.8016 Frc consts -- 1.0720 0.7760 1.2926 IR Inten -- 38.3418 2.1904 3.3083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 2 6 -0.01 0.00 0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 3 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 0.03 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 0.03 6 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 6 0.07 0.02 -0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 8 6 0.07 -0.02 -0.04 0.06 0.02 -0.06 0.00 0.01 0.01 9 1 -0.09 -0.03 0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 1 -0.02 0.05 -0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 11 1 -0.02 -0.05 -0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 12 1 -0.09 0.03 0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 -0.30 0.19 0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 14 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 15 16 0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 -0.15 0.36 -0.29 -0.11 0.31 -0.04 0.01 -0.03 19 1 -0.25 0.14 0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0192 1193.3633 1223.1912 Red. masses -- 1.3487 1.0583 17.7521 Frc consts -- 1.0785 0.8880 15.6491 IR Inten -- 11.2407 1.5626 220.8291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.05 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 18 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 19 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8219 1304.7082 1314.1283 Red. masses -- 1.3217 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1973 IR Inten -- 0.0139 13.4088 56.0394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 0.02 0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 -0.02 0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 -0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 -0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 0.10 -0.20 0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 -0.10 -0.20 -0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 -0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 -0.15 -0.39 -0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 0.15 -0.39 0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.01 0.00 0.43 -0.01 0.28 0.38 -0.01 0.26 19 1 -0.07 -0.01 0.00 -0.43 -0.01 -0.28 0.38 0.01 0.26 37 38 39 A A A Frequencies -- 1354.7938 1381.9576 1449.3560 Red. masses -- 2.0057 1.9512 6.6491 Frc consts -- 2.1690 2.1956 8.2293 IR Inten -- 0.1104 1.9053 28.9107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 19 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 40 41 42 A A A Frequencies -- 1532.4215 1640.6467 1651.9824 Red. masses -- 7.0154 9.5787 9.8630 Frc consts -- 9.7064 15.1911 15.8588 IR Inten -- 73.3521 3.5674 2.3310 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.07 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 0.00 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.08 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.09 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.30 -0.19 0.11 0.13 -0.08 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.07 -0.03 19 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 43 44 45 A A A Frequencies -- 1729.2484 2698.7490 2702.1464 Red. masses -- 9.5879 1.0940 1.0953 Frc consts -- 16.8923 4.6944 4.7117 IR Inten -- 0.4882 17.2371 90.0379 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 8 6 0.02 -0.02 0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.03 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.42 0.38 -0.14 0.42 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.43 0.38 0.14 0.41 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 -0.07 0.38 0.07 19 1 0.01 -0.02 0.00 -0.07 -0.36 0.06 -0.07 -0.38 0.07 46 47 48 A A A Frequencies -- 2744.0374 2748.4224 2753.7129 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4583 53.1702 59.0240 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 19 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0215 2761.6576 2770.5916 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7404 4.8336 4.7838 IR Inten -- 421.0598 249.3456 21.1419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 7 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 8 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 9 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 1 -0.10 -0.06 -0.05 0.43 0.25 0.21 0.16 0.09 0.08 11 1 0.10 -0.06 0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 12 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 13 1 -0.23 0.11 -0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 14 1 0.23 0.11 0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.55 -0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 19 1 -0.07 -0.56 0.12 0.03 0.22 -0.05 -0.06 -0.52 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.968112573.986672756.76640 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 -0.00005 Z -0.02126 0.00005 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00534 0.70115 0.65466 1 imaginary frequencies ignored. Zero-point vibrational energy 345406.3 (Joules/Mol) 82.55409 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.95 111.85 140.91 215.71 237.92 (Kelvin) 327.52 347.38 413.89 526.90 590.21 636.66 646.39 699.73 803.36 1019.00 1049.48 1066.59 1169.74 1180.70 1236.68 1286.71 1358.97 1375.32 1376.42 1404.53 1418.12 1474.94 1509.44 1587.74 1676.20 1716.98 1759.90 1825.55 1877.18 1890.74 1949.24 1988.33 2085.30 2204.81 2360.52 2376.83 2488.00 3882.89 3887.78 3948.05 3954.36 3961.97 3972.49 3973.40 3986.26 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146001 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.897 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188562D-43 -43.724547 -100.679489 Total V=0 0.613690D+17 16.787949 38.655681 Vib (Bot) 0.243487D-57 -57.613524 -132.660041 Vib (Bot) 1 0.279923D+01 0.447039 1.029346 Vib (Bot) 2 0.265015D+01 0.423271 0.974618 Vib (Bot) 3 0.209639D+01 0.321471 0.740215 Vib (Bot) 4 0.135247D+01 0.131128 0.301933 Vib (Bot) 5 0.122051D+01 0.086540 0.199265 Vib (Bot) 6 0.866106D+00 -0.062429 -0.143748 Vib (Bot) 7 0.811597D+00 -0.090660 -0.208752 Vib (Bot) 8 0.665604D+00 -0.176784 -0.407060 Vib (Bot) 9 0.498419D+00 -0.302406 -0.696315 Vib (Bot) 10 0.431219D+00 -0.365303 -0.841140 Vib (Bot) 11 0.389890D+00 -0.409058 -0.941891 Vib (Bot) 12 0.381937D+00 -0.418008 -0.962500 Vib (Bot) 13 0.342015D+00 -0.465955 -1.072902 Vib (Bot) 14 0.278795D+00 -0.554716 -1.277280 Vib (V=0) 0.792450D+03 2.898972 6.675129 Vib (V=0) 1 0.334354D+01 0.524206 1.207030 Vib (V=0) 2 0.319691D+01 0.504730 1.162184 Vib (V=0) 3 0.265519D+01 0.424095 0.976515 Vib (V=0) 4 0.194193D+01 0.288235 0.663685 Vib (V=0) 5 0.181895D+01 0.259821 0.598261 Vib (V=0) 6 0.150007D+01 0.176112 0.405512 Vib (V=0) 7 0.145325D+01 0.162341 0.373804 Vib (V=0) 8 0.133248D+01 0.124662 0.287044 Vib (V=0) 9 0.120599D+01 0.081344 0.187300 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113405D+01 0.054631 0.125792 Vib (V=0) 12 0.112919D+01 0.052766 0.121498 Vib (V=0) 13 0.110578D+01 0.043670 0.100554 Vib (V=0) 14 0.107247D+01 0.030387 0.069968 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904614D+06 5.956463 13.715263 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026916 -0.000039424 -0.000020793 2 6 0.000019098 -0.000038878 0.000018587 3 6 0.000012228 0.000001429 0.000006052 4 6 -0.000006851 0.000014535 -0.000000447 5 6 -0.000007402 -0.000015737 -0.000003304 6 6 0.000021539 0.000001194 0.000001173 7 6 0.000031288 0.000043411 0.000007417 8 6 -0.000034440 0.000039446 -0.000014153 9 1 0.000002338 0.000000696 -0.000001745 10 1 -0.000000462 0.000001052 0.000000171 11 1 -0.000000590 -0.000000934 0.000000612 12 1 -0.000000003 -0.000000425 0.000001357 13 1 -0.000007160 -0.000014471 -0.000009671 14 1 0.000000025 -0.000002586 0.000003899 15 16 -0.000000936 -0.000015642 0.000013177 16 8 -0.000003907 0.000002330 0.000001271 17 8 0.000000538 0.000008732 -0.000002924 18 1 -0.000003834 0.000008971 -0.000005119 19 1 0.000005446 0.000006303 0.000004441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043411 RMS 0.000015187 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048200 RMS 0.000007499 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 --- -0.04196 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01480 0.01735 0.01965 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03193 0.03767 0.04069 0.04336 Eigenvalues --- 0.04550 0.04989 0.04999 0.05699 0.10314 Eigenvalues --- 0.10930 0.11041 0.11052 0.12197 0.12765 Eigenvalues --- 0.14794 0.14944 0.16011 0.25635 0.25677 Eigenvalues --- 0.26054 0.26206 0.27066 0.27392 0.27710 Eigenvalues --- 0.27990 0.31690 0.35720 0.39207 0.42881 Eigenvalues --- 0.49759 0.52289 0.57016 0.60774 0.63729 Eigenvalues --- 0.70467 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.56795 -0.56792 -0.24228 0.24225 -0.19988 D12 A31 A28 A22 R5 1 0.19985 0.12035 0.10384 0.10383 0.09789 Angle between quadratic step and forces= 72.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019329 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00001 0.00000 -0.00001 -0.00001 2.75870 R2 2.75388 0.00001 0.00000 0.00003 0.00003 2.75391 R3 2.59708 -0.00004 0.00000 -0.00005 -0.00005 2.59703 R4 2.75388 0.00001 0.00000 0.00002 0.00002 2.75391 R5 2.59695 0.00005 0.00000 0.00008 0.00008 2.59703 R6 2.56043 -0.00001 0.00000 -0.00002 -0.00002 2.56041 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73626 0.00001 0.00000 0.00003 0.00003 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56043 -0.00001 0.00000 -0.00002 -0.00002 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05202 0.00001 0.00000 0.00001 0.00001 2.05203 R14 4.47512 0.00001 0.00000 -0.00028 -0.00028 4.47484 R15 2.04845 -0.00001 0.00000 0.00002 0.00002 2.04847 R16 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R17 4.47468 0.00001 0.00000 0.00016 0.00016 4.47484 R18 2.04847 0.00001 0.00000 0.00001 0.00001 2.04847 R19 2.69085 0.00000 0.00000 -0.00001 -0.00001 2.69085 R20 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 A1 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A2 2.09119 0.00000 0.00000 -0.00005 -0.00005 2.09115 A3 2.11848 0.00001 0.00000 0.00003 0.00003 2.11851 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09108 0.00000 0.00000 0.00007 0.00007 2.09115 A6 2.11857 0.00000 0.00000 -0.00006 -0.00006 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A17 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16670 0.00001 0.00000 0.00019 0.00019 2.16689 A20 1.59424 0.00001 0.00000 0.00016 0.00016 1.59440 A21 2.11537 -0.00001 0.00000 -0.00017 -0.00017 2.11521 A22 1.44594 0.00000 0.00000 0.00020 0.00020 1.44614 A23 1.95101 0.00000 0.00000 -0.00009 -0.00009 1.95092 A24 1.97801 0.00000 0.00000 -0.00012 -0.00012 1.97789 A25 2.16694 -0.00001 0.00000 -0.00004 -0.00004 2.16689 A26 1.59449 -0.00001 0.00000 -0.00008 -0.00008 1.59440 A27 2.11513 0.00001 0.00000 0.00007 0.00007 2.11521 A28 1.44626 0.00000 0.00000 -0.00012 -0.00012 1.44614 A29 1.95094 0.00000 0.00000 -0.00002 -0.00002 1.95092 A30 1.97774 0.00000 0.00000 0.00015 0.00015 1.97789 A31 1.27896 0.00000 0.00000 0.00004 0.00004 1.27900 A32 1.98233 0.00000 0.00000 0.00009 0.00009 1.98242 A33 1.86927 0.00000 0.00000 0.00014 0.00014 1.86940 A34 1.98218 0.00000 0.00000 0.00024 0.00024 1.98242 A35 1.86987 -0.00001 0.00000 -0.00047 -0.00047 1.86940 A36 2.24420 0.00000 0.00000 -0.00002 -0.00002 2.24419 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 -2.96230 0.00000 0.00000 -0.00015 -0.00015 -2.96244 D3 2.96261 0.00000 0.00000 -0.00017 -0.00017 2.96244 D4 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D5 -0.02544 0.00000 0.00000 0.00009 0.00009 -0.02534 D6 3.13337 0.00000 0.00000 0.00004 0.00004 3.13341 D7 -2.98507 0.00000 0.00000 0.00024 0.00024 -2.98483 D8 0.17373 0.00000 0.00000 0.00018 0.00018 0.17392 D9 0.64237 0.00001 0.00000 0.00053 0.00053 0.64290 D10 -0.79341 0.00000 0.00000 0.00019 0.00019 -0.79322 D11 -2.86185 0.00000 0.00000 0.00028 0.00028 -2.86157 D12 -2.68447 0.00001 0.00000 0.00039 0.00039 -2.68408 D13 2.16294 0.00000 0.00000 0.00004 0.00004 2.16298 D14 0.09449 0.00000 0.00000 0.00014 0.00014 0.09463 D15 0.02540 0.00000 0.00000 -0.00006 -0.00006 0.02534 D16 -3.13332 0.00000 0.00000 -0.00009 -0.00009 -3.13341 D17 2.98476 0.00000 0.00000 0.00007 0.00007 2.98483 D18 -0.17397 0.00000 0.00000 0.00005 0.00005 -0.17392 D19 -0.64316 0.00001 0.00000 0.00025 0.00025 -0.64290 D20 0.79316 0.00000 0.00000 0.00006 0.00006 0.79322 D21 2.86136 0.00000 0.00000 0.00021 0.00021 2.86157 D22 2.68396 0.00000 0.00000 0.00012 0.00012 2.68408 D23 -2.16291 0.00000 0.00000 -0.00007 -0.00007 -2.16298 D24 -0.09471 0.00000 0.00000 0.00008 0.00008 -0.09463 D25 -0.02609 0.00000 0.00000 0.00009 0.00009 -0.02600 D26 3.12063 0.00000 0.00000 0.00005 0.00005 3.12068 D27 3.13337 0.00000 0.00000 0.00012 0.00012 3.13348 D28 -0.00310 0.00000 0.00000 0.00008 0.00008 -0.00302 D29 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D30 -3.13666 0.00000 0.00000 -0.00004 -0.00004 -3.13670 D31 3.13669 0.00000 0.00000 0.00001 0.00001 3.13670 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 0.02607 0.00000 0.00000 -0.00007 -0.00007 0.02600 D34 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D35 -3.12063 0.00000 0.00000 -0.00005 -0.00005 -3.12068 D36 0.00301 0.00000 0.00000 0.00001 0.00001 0.00302 D37 0.87981 0.00001 0.00000 -0.00007 -0.00007 0.87973 D38 -1.02142 0.00001 0.00000 -0.00033 -0.00033 -1.02176 D39 2.68211 0.00000 0.00000 -0.00060 -0.00060 2.68151 D40 -1.28885 0.00000 0.00000 -0.00023 -0.00023 -1.28909 D41 3.09311 0.00000 0.00000 -0.00049 -0.00049 3.09261 D42 0.51346 -0.00001 0.00000 -0.00076 -0.00076 0.51270 D43 3.06255 0.00000 0.00000 -0.00022 -0.00022 3.06233 D44 1.16132 0.00000 0.00000 -0.00048 -0.00048 1.16084 D45 -1.41833 -0.00001 0.00000 -0.00074 -0.00074 -1.41907 D46 -0.87979 0.00001 0.00000 0.00006 0.00006 -0.87973 D47 1.02162 0.00001 0.00000 0.00013 0.00013 1.02176 D48 -2.68131 0.00000 0.00000 -0.00021 -0.00021 -2.68151 D49 1.28905 0.00000 0.00000 0.00004 0.00004 1.28909 D50 -3.09272 0.00000 0.00000 0.00011 0.00011 -3.09261 D51 -0.51247 0.00000 0.00000 -0.00023 -0.00023 -0.51270 D52 -3.06230 0.00000 0.00000 -0.00003 -0.00003 -3.06233 D53 -1.16089 0.00000 0.00000 0.00004 0.00004 -1.16084 D54 1.41937 0.00000 0.00000 -0.00030 -0.00030 1.41907 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001057 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-2.426993D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3742 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3681 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3679 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9781 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8165 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.38 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9772 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8098 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3851 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4121 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1424 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5943 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6234 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4116 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1432 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.143 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3433 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.202 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8463 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7844 -DE/DX = 0.0 ! ! A24 A(15,7,19) 113.3315 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1563 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3574 -DE/DX = 0.0 ! ! A27 A(2,8,18) 121.1882 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8646 -DE/DX = 0.0 ! ! A29 A(14,8,18) 111.7803 -DE/DX = 0.0 ! ! A30 A(15,8,18) 113.316 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.279 -DE/DX = 0.0 ! ! A32 A(7,15,16) 113.5789 -DE/DX = 0.0 ! ! A33 A(7,15,17) 107.1011 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5705 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1357 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5834 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0017 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.727 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.745 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0163 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4573 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5288 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0319 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9542 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8051 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.459 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9721 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.8087 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9271 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.414 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4555 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.526 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.014 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9675 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8502 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4449 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.9439 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7795 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9255 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4264 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4949 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.7987 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5288 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1776 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0015 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7171 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7189 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0003 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4936 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.535 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.7988 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1727 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4092 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -58.5231 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 153.6739 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8458 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 177.2219 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 29.4189 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 175.471 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) 66.5387 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) -81.2643 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.4083 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.5347 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.6276 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8571 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -177.1999 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -29.3622 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -175.457 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) -66.514 -DE/DX = 0.0 ! ! D54 D(18,8,15,17) 81.3237 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C8H8O2S1|AS6115|22-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||c heletrophic ts opt||0,1|C,0.7940342515,-0.7169699313,-0.46172896|C,0.8 058749132,0.742185093,-0.4183535211|C,1.9919694513,1.4007094615,0.1138 348217|C,3.0675796669,0.6896805411,0.5301398098|C,3.0558156377,-0.7576 020352,0.4871468186|C,1.9690118137,-1.4251068584,0.0298626794|C,-0.372 3208447,-1.382481616,-0.7540418519|C,-0.3494957702,1.4425271192,-0.669 7394114|H,1.9830622302,2.4900505824,0.1472627125|H,3.9635267024,1.1791 713375,0.9106156072|H,3.9435092603,-1.2833003603,0.8374700451|H,1.9424 444829,-2.514221739,-0.0015131668|H,-1.1098162966,-1.0337524919,-1.470 7211238|H,-1.0921841208,1.1494547964,-1.4057346123|S,-1.5970654113,-0. 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 13:47:04 2018.