Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8316. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropi c\TS_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.98968 -1.39637 -0.0001 C 0.76752 -0.69511 -0.00024 C 0.78977 0.72041 -0.0002 C 2.03369 1.38267 -0.00002 C 3.23277 0.6732 0.0001 C 3.21063 -0.7251 0.00006 H 1.97626 -2.48616 -0.00013 H 2.05349 2.4724 0.00001 H 4.18217 1.20566 0.00022 H 4.14265 -1.28734 0.00015 C -0.4101 1.56136 -0.0003 H -0.61089 2.12073 0.90364 H -0.61105 2.1203 -0.90449 C -0.45902 -1.5037 -0.0004 H -0.6461 -2.07738 0.90158 H -0.64625 -2.0768 -0.90271 S -2.0676 -0.00288 0.00016 O -2.73014 -0.00313 1.2607 O -2.73088 -0.00306 -1.25999 Add virtual bond connecting atoms S17 and C11 Dist= 4.31D+00. Add virtual bond connecting atoms S17 and C14 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4091 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3933 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4157 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.4691 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4092 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.4652 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0899 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3985 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0818 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0818 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.2791 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0852 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0852 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.2 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4241 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4241 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.3517 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.141 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.5072 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.9459 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 116.759 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 124.2951 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.9315 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 124.125 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 116.9435 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.3572 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.0719 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.5709 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.7049 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.1032 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.1919 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7088 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0977 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1935 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 116.6599 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 116.6606 calculate D2E/DX2 analytically ! ! A21 A(3,11,17) 101.6325 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.3752 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 102.6935 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 102.691 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 115.7725 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 115.7728 calculate D2E/DX2 analytically ! ! A27 A(2,14,17) 103.5904 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 112.4678 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 103.5547 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 103.5523 calculate D2E/DX2 analytically ! ! A31 A(11,17,14) 86.3569 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 109.7952 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 109.7942 calculate D2E/DX2 analytically ! ! A34 A(14,17,18) 109.8943 calculate D2E/DX2 analytically ! ! A35 A(14,17,19) 109.8921 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 124.5138 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0006 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -180.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9998 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) 0.0005 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0006 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9993 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9999 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0002 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) -179.9989 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 179.9992 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) 0.0004 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) 67.3689 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) -67.4107 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,17) 179.9805 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,15) -112.6304 calculate D2E/DX2 analytically ! ! D17 D(3,2,14,16) 112.59 calculate D2E/DX2 analytically ! ! D18 D(3,2,14,17) -0.0188 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.0008 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.9998 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) 179.9997 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) -0.0009 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) 110.7735 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,13) -110.7358 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,17) 0.0176 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) -69.2253 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,13) 69.2653 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,17) -179.9813 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0008 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.9991 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.9998 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.0002 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0001 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -180.0 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.9998 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0001 calculate D2E/DX2 analytically ! ! D37 D(3,11,17,14) -0.0205 calculate D2E/DX2 analytically ! ! D38 D(3,11,17,18) 109.8242 calculate D2E/DX2 analytically ! ! D39 D(3,11,17,19) -109.8628 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,14) -121.0813 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,18) -11.2366 calculate D2E/DX2 analytically ! ! D42 D(12,11,17,19) 129.0764 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,14) 121.0402 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,18) -129.1151 calculate D2E/DX2 analytically ! ! D45 D(13,11,17,19) 11.1979 calculate D2E/DX2 analytically ! ! D46 D(2,14,17,11) 0.0208 calculate D2E/DX2 analytically ! ! D47 D(2,14,17,18) -109.7246 calculate D2E/DX2 analytically ! ! D48 D(2,14,17,19) 109.765 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,11) 121.2473 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,18) 11.5019 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,19) -129.0085 calculate D2E/DX2 analytically ! ! D52 D(16,14,17,11) -121.2051 calculate D2E/DX2 analytically ! ! D53 D(16,14,17,18) 129.0495 calculate D2E/DX2 analytically ! ! D54 D(16,14,17,19) -11.4609 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 1.989678 -1.396369 -0.000098 2 6 0 0.767518 -0.695114 -0.000235 3 6 0 0.789769 0.720406 -0.000196 4 6 0 2.033687 1.382671 -0.000020 5 6 0 3.232765 0.673202 0.000099 6 6 0 3.210628 -0.725097 0.000061 7 1 0 1.976259 -2.486160 -0.000125 8 1 0 2.053488 2.472402 0.000013 9 1 0 4.182170 1.205655 0.000220 10 1 0 4.142654 -1.287342 0.000154 11 6 0 -0.410099 1.561361 -0.000304 12 1 0 -0.610887 2.120734 0.903644 13 1 0 -0.611045 2.120298 -0.904486 14 6 0 -0.459019 -1.503699 -0.000396 15 1 0 -0.646096 -2.077379 0.901584 16 1 0 -0.646246 -2.076804 -0.902711 17 16 0 -2.067604 -0.002882 0.000161 18 8 0 -2.730141 -0.003125 1.260702 19 8 0 -2.730882 -0.003057 -1.259993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409054 0.000000 3 C 2.433211 1.415695 0.000000 4 C 2.779388 2.433182 1.409229 0.000000 5 C 2.414206 2.819527 2.443452 1.393246 0.000000 6 C 1.393314 2.443294 2.819581 2.414099 1.398474 7 H 1.089874 2.160764 3.419038 3.869257 3.400055 8 H 3.869297 3.418607 2.160203 1.089911 2.151236 9 H 3.402580 3.908039 3.426930 2.155763 1.088520 10 H 2.155735 3.426701 3.908055 3.402457 2.161396 11 C 3.808818 2.545282 1.465226 2.450310 3.749571 12 H 4.466509 3.262820 2.177081 2.890522 4.205402 13 H 4.466388 3.262614 2.177089 2.890806 4.205620 14 C 2.451048 1.469082 2.550709 3.813753 4.285810 15 H 2.867771 2.173071 3.271470 4.468341 4.839828 16 H 2.868065 2.173076 3.271247 4.468205 4.839868 17 S 4.289912 2.918407 2.947495 4.329012 5.343314 18 O 5.080102 3.781855 3.808297 5.118975 6.132111 19 O 5.080585 3.782160 3.808605 5.119462 6.132719 6 7 8 9 10 6 C 0.000000 7 H 2.150584 0.000000 8 H 3.400437 4.959163 0.000000 9 H 2.161411 4.300644 2.477082 0.000000 10 H 1.088481 2.475971 4.301196 2.493310 0.000000 11 C 4.282237 4.698631 2.626644 4.606024 5.370537 12 H 4.849659 5.360373 2.835333 4.962554 5.918397 13 H 4.849707 5.360174 2.835812 4.962860 5.918449 14 C 3.751337 2.625987 4.703411 5.374126 4.606756 15 H 4.185180 2.803021 5.366665 5.907869 4.936483 16 H 4.185402 2.803527 5.366447 5.907912 4.936798 17 S 5.327413 4.745471 4.807331 6.365551 6.341699 18 O 6.115815 5.468578 5.531788 7.129517 7.104471 19 O 6.116422 5.469026 5.532243 7.130176 7.105129 11 12 13 14 15 11 C 0.000000 12 H 1.081821 0.000000 13 H 1.081820 1.808130 0.000000 14 C 3.065450 3.738565 3.738161 0.000000 15 H 3.756265 4.198261 4.569859 1.085207 0.000000 16 H 3.755842 4.569846 4.197250 1.085208 1.804295 17 S 2.279074 2.729112 2.729074 2.199999 2.671476 18 O 3.069258 3.021507 3.699666 3.000014 2.962219 19 O 3.069243 3.699485 3.021379 2.999979 3.649871 16 17 18 19 16 H 0.000000 17 S 2.671439 0.000000 18 O 3.650085 1.424050 0.000000 19 O 2.962057 1.424053 2.520695 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 1.989678 -1.396369 -0.000098 2 6 0 0.767518 -0.695114 -0.000235 3 6 0 0.789769 0.720406 -0.000196 4 6 0 2.033687 1.382671 -0.000020 5 6 0 3.232765 0.673202 0.000099 6 6 0 3.210628 -0.725097 0.000061 7 1 0 1.976259 -2.486160 -0.000125 8 1 0 2.053488 2.472402 0.000013 9 1 0 4.182170 1.205655 0.000220 10 1 0 4.142654 -1.287342 0.000154 11 6 0 -0.410099 1.561361 -0.000304 12 1 0 -0.610887 2.120734 0.903644 13 1 0 -0.611045 2.120298 -0.904486 14 6 0 -0.459019 -1.503699 -0.000396 15 1 0 -0.646096 -2.077379 0.901584 16 1 0 -0.646246 -2.076804 -0.902711 17 16 0 -2.067604 -0.002882 0.000161 18 8 0 -2.730141 -0.003125 1.260702 19 8 0 -2.730882 -0.003057 -1.259993 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3628090 0.6025175 0.5350972 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.759946362727 -2.638754910410 -0.000185343480 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 1.450398628812 -1.313575086640 -0.000444235960 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.492446837496 1.361370050358 -0.000370536641 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 3.843111148326 2.612869604645 -0.000037944842 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 6.109040224149 1.272167568992 0.000186932568 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 6.067207443180 -1.370234594264 0.000115122975 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.734588195113 -4.698161443323 -0.000236366086 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.880529548123 4.672162754384 0.000024416121 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 7.903155630429 2.278357976311 0.000415589430 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.828481366663 -2.432723606237 0.000290867505 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -0.774975130100 2.950544616270 -0.000574627064 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -1.154409495446 4.007606379990 1.707639531306 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -1.154708072148 4.006782459386 -1.709230981348 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -0.867420343058 -2.841579367616 -0.000748481868 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -1.220944603358 -3.925677467094 1.703746695472 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.221228062314 -3.924590874577 -1.705876717462 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -3.907205547297 -0.005446361470 0.000304095588 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -5.159219030185 -0.005905605874 2.382381364862 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -5.160619317254 -0.005777104543 -2.381041849672 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4040051326 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) = -0.190377204621E-02 A.U. after 22 cycles NFock= 21 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.17D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.80D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=6.32D-07 Max=7.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.39D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 21 RMS=3.84D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=9.71D-09 Max=1.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.97D-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 -- -1.19125 -1.10468 -1.10197 -1.00135 -0.98788 Alpha occ. eigenvalues -- -0.88912 -0.85875 -0.78161 -0.74022 -0.73334 Alpha occ. eigenvalues -- -0.63061 -0.58672 -0.58380 -0.58028 -0.55603 Alpha occ. eigenvalues -- -0.55130 -0.54427 -0.53833 -0.52369 -0.52357 Alpha occ. eigenvalues -- -0.47052 -0.46155 -0.45838 -0.45249 -0.45056 Alpha occ. eigenvalues -- -0.40687 -0.35910 -0.34882 -0.34336 Alpha virt. eigenvalues -- -0.06018 0.00437 0.00479 0.02729 0.06854 Alpha virt. eigenvalues -- 0.08882 0.10231 0.13325 0.14692 0.16083 Alpha virt. eigenvalues -- 0.17476 0.17588 0.17818 0.18411 0.19799 Alpha virt. eigenvalues -- 0.20148 0.20339 0.21031 0.21749 0.21999 Alpha virt. eigenvalues -- 0.22109 0.22233 0.22819 0.26343 0.27043 Alpha virt. eigenvalues -- 0.27070 0.29045 0.31245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19125 -1.10468 -1.10197 -1.00135 -0.98788 1 1 C 1S 0.00424 0.35879 -0.00014 0.06035 0.39216 2 1PX -0.00553 -0.01333 0.00000 0.19731 -0.04354 3 1PY 0.00183 0.13241 -0.00005 0.03628 0.00166 4 1PZ 0.00000 0.00000 0.00101 0.00002 -0.00001 5 2 C 1S 0.02947 0.39532 -0.00015 -0.33991 0.26611 6 1PX -0.01911 0.09530 -0.00004 0.14722 0.03591 7 1PY 0.00402 0.06194 -0.00002 -0.02485 -0.21762 8 1PZ 0.00000 0.00002 0.00518 0.00002 0.00000 9 3 C 1S 0.02761 0.39312 -0.00015 -0.30107 -0.31802 10 1PX -0.01763 0.09329 -0.00004 0.14933 -0.02500 11 1PY -0.00488 -0.06653 0.00003 0.04865 -0.20695 12 1PZ 0.00000 0.00001 0.00479 0.00002 -0.00001 13 4 C 1S 0.00370 0.35653 -0.00014 0.10621 -0.38433 14 1PX -0.00504 -0.01677 0.00000 0.18662 0.07168 15 1PY -0.00175 -0.13203 0.00005 -0.04206 -0.00262 16 1PZ 0.00000 -0.00001 0.00093 0.00002 0.00001 17 5 C 1S -0.00029 0.33831 -0.00014 0.38808 -0.13125 18 1PX -0.00107 -0.11828 0.00005 -0.01023 0.07842 19 1PY -0.00023 -0.06245 0.00003 -0.07869 -0.12159 20 1PZ 0.00000 -0.00002 0.00018 0.00000 0.00001 21 6 C 1S -0.00029 0.33887 -0.00014 0.37113 0.18296 22 1PX -0.00112 -0.11666 0.00005 0.00160 -0.08027 23 1PY 0.00025 0.06571 -0.00003 0.09129 -0.10757 24 1PZ 0.00000 -0.00001 0.00019 0.00000 -0.00001 25 7 H 1S 0.00182 0.10653 -0.00004 0.00614 0.17990 26 8 H 1S 0.00146 0.10536 -0.00004 0.02743 -0.17760 27 9 H 1S -0.00041 0.09613 -0.00004 0.15370 -0.05608 28 10 H 1S -0.00041 0.09636 -0.00004 0.14669 0.07754 29 11 C 1S 0.05428 0.13306 -0.00006 -0.28654 -0.31375 30 1PX -0.02723 0.07346 -0.00002 -0.06267 -0.09993 31 1PY -0.02646 -0.04727 0.00002 0.06786 0.00837 32 1PZ 0.00001 0.00001 0.01656 0.00000 -0.00001 33 12 H 1S 0.02350 0.04763 0.00872 -0.11141 -0.13632 34 13 H 1S 0.02350 0.04762 -0.00876 -0.11142 -0.13630 35 14 C 1S 0.06405 0.13662 -0.00006 -0.33417 0.27732 36 1PX -0.03217 0.07538 -0.00002 -0.07590 0.08888 37 1PY 0.02935 0.04473 -0.00002 -0.06580 -0.00620 38 1PZ 0.00001 0.00002 0.01950 -0.00001 0.00001 39 15 H 1S 0.02741 0.04968 0.01003 -0.13235 0.12394 40 16 H 1S 0.02741 0.04967 -0.01007 -0.13235 0.12392 41 17 S 1S 0.62459 0.00198 -0.00001 -0.05244 -0.00145 42 1PX -0.20438 0.04852 0.00012 -0.12537 -0.00205 43 1PY -0.00338 -0.00118 -0.00001 0.00816 -0.05525 44 1PZ 0.00007 0.00017 0.46748 0.00004 0.00000 45 1D 0 0.08498 -0.00697 0.00005 0.01824 0.00013 46 1D+1 0.00004 -0.00004 -0.10009 0.00001 0.00000 47 1D-1 0.00000 0.00000 -0.00010 0.00000 0.00000 48 1D+2 0.02223 -0.00012 -0.00003 0.00176 -0.00001 49 1D-2 -0.00037 -0.00027 0.00000 0.00137 -0.00664 50 18 O 1S 0.44467 -0.03048 0.58781 0.08248 0.00064 51 1PX 0.10502 0.00240 0.11836 -0.01709 -0.00038 52 1PY -0.00075 -0.00023 -0.00016 0.00198 -0.01366 53 1PZ -0.25243 0.01265 -0.16024 -0.02067 -0.00014 54 19 O 1S 0.44465 -0.03095 -0.58779 0.08248 0.00064 55 1PX 0.10516 0.00229 -0.11845 -0.01708 -0.00038 56 1PY -0.00076 -0.00023 0.00017 0.00198 -0.01366 57 1PZ 0.25237 -0.01278 -0.16017 0.02068 0.00014 6 7 8 9 10 O O O O O Eigenvalues -- -0.88912 -0.85875 -0.78161 -0.74022 -0.73334 1 1 C 1S -0.28679 -0.14457 0.31394 0.04341 0.12870 2 1PX -0.16324 0.14766 0.01987 0.10191 -0.28255 3 1PY -0.00723 -0.03982 -0.19219 0.01189 0.00780 4 1PZ -0.00002 0.00002 0.00000 0.00002 -0.00003 5 2 C 1S 0.08033 -0.17444 -0.21446 -0.09034 0.20319 6 1PX -0.16779 -0.21432 0.09067 0.04973 0.14023 7 1PY -0.07819 -0.08602 -0.31712 0.08768 -0.12325 8 1PZ -0.00002 -0.00003 0.00000 0.00002 0.00002 9 3 C 1S -0.11153 -0.15064 -0.20582 0.02994 -0.22331 10 1PX 0.14717 -0.22770 0.09980 0.11154 -0.10906 11 1PY -0.06814 0.11000 0.31920 -0.01497 -0.13814 12 1PZ 0.00002 -0.00002 0.00002 0.00003 -0.00002 13 4 C 1S 0.27338 -0.16847 0.31548 0.09657 -0.08921 14 1PX 0.18268 0.11997 0.01889 -0.06027 0.29670 15 1PY -0.00782 0.03615 0.19055 -0.01358 -0.00282 16 1PZ 0.00002 0.00002 0.00001 0.00000 0.00004 17 5 C 1S 0.28584 0.24883 -0.10978 -0.12200 0.23665 18 1PX -0.05677 0.15246 -0.13194 -0.10453 0.04558 19 1PY 0.18184 -0.12055 0.20175 0.00499 0.17917 20 1PZ 0.00000 0.00001 -0.00001 -0.00001 0.00001 21 6 C 1S -0.25033 0.28314 -0.10482 0.01732 -0.26159 22 1PX 0.07726 0.15016 -0.13751 -0.07380 -0.08560 23 1PY 0.19137 0.09210 -0.20091 -0.09486 0.15218 24 1PZ 0.00001 0.00002 -0.00002 -0.00001 -0.00001 25 7 H 1S -0.12272 -0.04075 0.25622 0.01057 0.05425 26 8 H 1S 0.11960 -0.05123 0.25600 0.03325 -0.03815 27 9 H 1S 0.15019 0.15472 -0.05839 -0.10945 0.18551 28 10 H 1S -0.13034 0.17402 -0.05477 -0.00088 -0.21185 29 11 C 1S -0.35227 0.35983 0.13553 -0.17323 0.19625 30 1PX -0.01878 -0.07185 -0.02442 -0.04108 -0.19914 31 1PY -0.01553 0.03155 0.15634 -0.10075 0.08480 32 1PZ 0.00000 -0.00001 0.00001 0.00004 -0.00003 33 12 H 1S -0.16777 0.18520 0.11389 -0.11030 0.14425 34 13 H 1S -0.16777 0.18521 0.11385 -0.11031 0.14427 35 14 C 1S 0.38386 0.31583 0.13181 -0.06014 -0.24682 36 1PX 0.00591 -0.08312 -0.03099 -0.14880 0.15072 37 1PY -0.02249 -0.02670 -0.16037 0.05925 0.12265 38 1PZ -0.00001 -0.00002 0.00000 0.00003 0.00005 39 15 H 1S 0.18472 0.16289 0.11466 -0.03203 -0.17393 40 16 H 1S 0.18472 0.16291 0.11462 -0.03202 -0.17395 41 17 S 1S 0.01391 0.16401 -0.02155 0.46046 0.12652 42 1PX 0.01644 0.15869 -0.01763 0.08986 0.01850 43 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0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.09466 37 1PY 0.00000 1.13293 38 1PZ 0.00000 0.00000 1.17866 39 15 H 1S 0.00000 0.00000 0.00000 0.82336 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.82335 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.47353 42 1PX 0.00000 0.76514 43 1PY 0.00000 0.00000 0.77000 44 1PZ 0.00000 0.00000 0.00000 0.68355 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.17058 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.11033 47 1D-1 0.00000 0.08138 48 1D+2 0.00000 0.00000 0.00952 49 1D-2 0.00000 0.00000 0.00000 0.04498 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87348 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.71021 52 1PY 0.00000 1.76180 53 1PZ 0.00000 0.00000 1.41289 54 19 O 1S 0.00000 0.00000 0.00000 1.87348 55 1PX 0.00000 0.00000 0.00000 0.00000 1.71003 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.76180 57 1PZ 0.00000 1.41308 Gross orbital populations: 1 1 1 C 1S 1.10804 2 1PX 0.97141 3 1PY 1.07086 4 1PZ 1.01728 5 2 C 1S 1.08359 6 1PX 0.94424 7 1PY 0.94725 8 1PZ 1.00127 9 3 C 1S 1.08336 10 1PX 0.94801 11 1PY 0.94562 12 1PZ 0.99407 13 4 C 1S 1.10834 14 1PX 0.97103 15 1PY 1.07177 16 1PZ 1.01737 17 5 C 1S 1.10462 18 1PX 1.04092 19 1PY 0.99643 20 1PZ 1.00027 21 6 C 1S 1.10447 22 1PX 1.03822 23 1PY 0.99923 24 1PZ 1.00232 25 7 H 1S 0.84845 26 8 H 1S 0.84762 27 9 H 1S 0.85239 28 10 H 1S 0.85230 29 11 C 1S 1.14942 30 1PX 1.09540 31 1PY 1.12990 32 1PZ 1.17314 33 12 H 1S 0.82643 34 13 H 1S 0.82642 35 14 C 1S 1.14984 36 1PX 1.09466 37 1PY 1.13293 38 1PZ 1.17866 39 15 H 1S 0.82336 40 16 H 1S 0.82335 41 17 S 1S 1.47353 42 1PX 0.76514 43 1PY 0.77000 44 1PZ 0.68355 45 1D 0 0.17058 46 1D+1 0.11033 47 1D-1 0.08138 48 1D+2 0.00952 49 1D-2 0.04498 50 18 O 1S 1.87348 51 1PX 1.71021 52 1PY 1.76180 53 1PZ 1.41289 54 19 O 1S 1.87348 55 1PX 1.71003 56 1PY 1.76180 57 1PZ 1.41308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167592 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.976337 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.971067 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.168511 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142246 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144237 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848446 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847621 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852390 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852299 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.547859 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826429 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826423 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.556082 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.823358 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823351 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.108987 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.758377 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.758389 Mulliken charges: 1 1 C -0.167592 2 C 0.023663 3 C 0.028933 4 C -0.168511 5 C -0.142246 6 C -0.144237 7 H 0.151554 8 H 0.152379 9 H 0.147610 10 H 0.147701 11 C -0.547859 12 H 0.173571 13 H 0.173577 14 C -0.556082 15 H 0.176642 16 H 0.176649 17 S 1.891013 18 O -0.758377 19 O -0.758389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016038 2 C 0.023663 3 C 0.028933 4 C -0.016132 5 C 0.005364 6 C 0.003464 11 C -0.200712 14 C -0.202790 17 S 1.891013 18 O -0.758377 19 O -0.758389 APT charges: 1 1 C -0.167592 2 C 0.023663 3 C 0.028933 4 C -0.168511 5 C -0.142246 6 C -0.144237 7 H 0.151554 8 H 0.152379 9 H 0.147610 10 H 0.147701 11 C -0.547859 12 H 0.173571 13 H 0.173577 14 C -0.556082 15 H 0.176642 16 H 0.176649 17 S 1.891013 18 O -0.758377 19 O -0.758389 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016038 2 C 0.023663 3 C 0.028933 4 C -0.016132 5 C 0.005364 6 C 0.003464 11 C -0.200712 14 C -0.202790 17 S 1.891013 18 O -0.758377 19 O -0.758389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1275 Y= -0.1069 Z= -0.0009 Tot= 3.1294 N-N= 3.324040051326D+02 E-N=-5.930759218106D+02 KE=-3.421509179634D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.191252 -0.907950 2 O -1.104677 -1.110075 3 O -1.101966 -0.856733 4 O -1.001348 -1.005590 5 O -0.987877 -1.003633 6 O -0.889121 -0.904044 7 O -0.858747 -0.854678 8 O -0.781615 -0.777776 9 O -0.740223 -0.623413 10 O -0.733341 -0.721689 11 O -0.630609 -0.624669 12 O -0.586716 -0.492969 13 O -0.583803 -0.577469 14 O -0.580278 -0.544596 15 O -0.556026 -0.422979 16 O -0.551301 -0.405166 17 O -0.544267 -0.560340 18 O -0.538335 -0.402267 19 O -0.523690 -0.504303 20 O -0.523565 -0.501250 21 O -0.470522 -0.464925 22 O -0.461548 -0.444635 23 O -0.458376 -0.265589 24 O -0.452490 -0.266490 25 O -0.450563 -0.438552 26 O -0.406868 -0.313460 27 O -0.359097 -0.394259 28 O -0.348820 -0.392273 29 O -0.343362 -0.325777 30 V -0.060184 -0.248303 31 V 0.004375 -0.286443 32 V 0.004786 -0.284574 33 V 0.027286 -0.138152 34 V 0.068544 -0.086240 35 V 0.088824 -0.242634 36 V 0.102310 -0.053250 37 V 0.133250 -0.201444 38 V 0.146920 -0.201474 39 V 0.160825 -0.233366 40 V 0.174756 -0.179384 41 V 0.175879 -0.203008 42 V 0.178184 -0.184778 43 V 0.184110 -0.199666 44 V 0.197992 -0.250949 45 V 0.201478 -0.246994 46 V 0.203391 -0.248768 47 V 0.210314 -0.249663 48 V 0.217489 -0.263345 49 V 0.219986 -0.244211 50 V 0.221094 -0.240398 51 V 0.222326 -0.222108 52 V 0.228191 -0.209083 53 V 0.263433 -0.119515 54 V 0.270430 -0.105203 55 V 0.270703 -0.106414 56 V 0.290451 -0.057191 57 V 0.312446 -0.021596 Total kinetic energy from orbitals=-3.421509179634D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 113.279 2.998 107.652 0.003 0.001 40.906 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 0.000121302 -0.000030836 0.000001233 2 6 -0.000200197 0.000058170 -0.000000901 3 6 -0.000176155 -0.000052384 -0.000000599 4 6 0.000120044 0.000023776 0.000001035 5 6 -0.000008567 0.000098577 0.000000016 6 6 -0.000012798 -0.000101137 -0.000000115 7 1 -0.000015185 -0.000004309 -0.000000046 8 1 -0.000013048 0.000007707 0.000000005 9 1 0.000029751 -0.000023002 0.000000009 10 1 0.000028499 0.000023328 -0.000000053 11 6 -0.057790439 -0.054667339 0.000016310 12 1 -0.000016457 0.000070136 -0.000038682 13 1 -0.000017755 0.000068047 0.000037759 14 6 -0.056373293 0.052734763 0.000019608 15 1 -0.000026994 -0.000052377 -0.000033788 16 1 -0.000028061 -0.000050603 0.000033071 17 16 0.114489929 0.001901004 -0.000035293 18 8 -0.000055554 -0.000001962 -0.000084630 19 8 -0.000055022 -0.000001558 0.000085061 ------------------------------------------------------------------- Cartesian Forces: Max 0.114489929 RMS 0.021109111 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074654150 RMS 0.010247292 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 --- -0.00791 -0.00123 0.00457 0.01124 0.01157 Eigenvalues --- 0.01215 0.01235 0.01401 0.01864 0.02306 Eigenvalues --- 0.02469 0.02695 0.02768 0.02954 0.03363 Eigenvalues --- 0.03499 0.03615 0.04118 0.05046 0.05660 Eigenvalues --- 0.05730 0.06146 0.06307 0.07105 0.08871 Eigenvalues --- 0.10913 0.11203 0.11243 0.12285 0.13978 Eigenvalues --- 0.15125 0.15469 0.16483 0.23185 0.25582 Eigenvalues --- 0.25708 0.26216 0.26501 0.27063 0.27199 Eigenvalues --- 0.27799 0.28136 0.39325 0.39692 0.46995 Eigenvalues --- 0.49371 0.51384 0.52642 0.53438 0.53978 Eigenvalues --- 0.68333 Eigenvectors required to have negative eigenvalues: R15 R18 A31 D27 D24 1 -0.75407 -0.42398 0.15751 -0.14245 -0.14241 D23 D26 A24 A23 A30 1 0.14200 0.14197 0.12086 0.12075 0.10003 RFO step: Lambda0=8.888131195D-02 Lambda=-3.41823079D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.04204620 RMS(Int)= 0.00422766 Iteration 2 RMS(Cart)= 0.00539934 RMS(Int)= 0.00117027 Iteration 3 RMS(Cart)= 0.00001054 RMS(Int)= 0.00117025 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66273 -0.00034 0.00000 0.00574 0.00572 2.66844 R2 2.63298 0.00048 0.00000 -0.00323 -0.00318 2.62980 R3 2.05956 0.00000 0.00000 0.00060 0.00060 2.06016 R4 2.67528 -0.00784 0.00000 -0.00453 -0.00453 2.67074 R5 2.77616 -0.00401 0.00000 -0.00622 -0.00605 2.77011 R6 2.66306 -0.00032 0.00000 0.00624 0.00619 2.66925 R7 2.76888 -0.00382 0.00000 -0.01790 -0.01799 2.75088 R8 2.63285 0.00049 0.00000 -0.00339 -0.00336 2.62949 R9 2.05963 0.00001 0.00000 0.00070 0.00070 2.06033 R10 2.64273 0.00102 0.00000 0.00259 0.00266 2.64539 R11 2.05700 0.00001 0.00000 -0.00012 -0.00012 2.05689 R12 2.05693 0.00001 0.00000 -0.00021 -0.00021 2.05672 R13 2.04434 0.00001 0.00000 -0.01176 -0.01176 2.03258 R14 2.04434 0.00001 0.00000 -0.01183 -0.01183 2.03251 R15 4.30683 -0.07465 0.00000 0.24148 0.24129 4.54812 R16 2.05074 0.00000 0.00000 -0.00097 -0.00097 2.04977 R17 2.05075 0.00000 0.00000 -0.00102 -0.00102 2.04973 R18 4.15740 -0.07268 0.00000 -0.02660 -0.02648 4.13091 R19 2.69106 -0.00005 0.00000 -0.00235 -0.00235 2.68872 R20 2.69107 -0.00005 0.00000 -0.00175 -0.00175 2.68932 A1 2.11799 -0.00166 0.00000 0.00399 0.00392 2.12191 A2 2.07940 0.00081 0.00000 -0.00260 -0.00257 2.07684 A3 2.08579 0.00085 0.00000 -0.00139 -0.00136 2.08443 A4 2.07600 0.00190 0.00000 -0.00221 -0.00221 2.07379 A5 2.03783 0.00665 0.00000 -0.01729 -0.01704 2.02079 A6 2.16936 -0.00855 0.00000 0.01950 0.01924 2.18860 A7 2.07575 0.00183 0.00000 -0.00214 -0.00202 2.07373 A8 2.16639 -0.00839 0.00000 0.01459 0.01404 2.18043 A9 2.04105 0.00657 0.00000 -0.01245 -0.01203 2.02902 A10 2.11808 -0.00164 0.00000 0.00394 0.00384 2.12192 A11 2.07820 0.00081 0.00000 -0.00441 -0.00436 2.07384 A12 2.08691 0.00083 0.00000 0.00047 0.00052 2.08743 A13 2.08924 -0.00021 0.00000 -0.00189 -0.00187 2.08737 A14 2.09620 0.00014 0.00000 0.00205 0.00204 2.09824 A15 2.09774 0.00007 0.00000 -0.00016 -0.00017 2.09758 A16 2.08931 -0.00022 0.00000 -0.00169 -0.00166 2.08765 A17 2.09610 0.00015 0.00000 0.00187 0.00185 2.09795 A18 2.09777 0.00007 0.00000 -0.00018 -0.00019 2.09758 A19 2.03610 -0.00010 0.00000 0.03505 0.03044 2.06653 A20 2.03611 -0.00009 0.00000 0.03817 0.03259 2.06870 A21 1.77382 0.00059 0.00000 -0.03342 -0.03343 1.74039 A22 1.97877 0.00002 0.00000 0.05769 0.04992 2.02870 A23 1.79234 -0.00018 0.00000 -0.07228 -0.07114 1.72120 A24 1.79230 -0.00018 0.00000 -0.08378 -0.08317 1.70912 A25 2.02061 -0.00003 0.00000 0.00795 0.00837 2.02898 A26 2.02062 -0.00003 0.00000 0.01080 0.01068 2.03130 A27 1.80799 0.00023 0.00000 0.02867 0.02873 1.83673 A28 1.96293 -0.00001 0.00000 0.03189 0.02987 1.99280 A29 1.80737 -0.00007 0.00000 -0.04424 -0.04532 1.76205 A30 1.80733 -0.00007 0.00000 -0.05332 -0.05257 1.75476 A31 1.50721 0.01612 0.00000 -0.02937 -0.03030 1.47691 A32 1.91629 -0.00366 0.00000 -0.00005 -0.00034 1.91595 A33 1.91627 -0.00366 0.00000 -0.00831 -0.00814 1.90813 A34 1.91802 -0.00363 0.00000 -0.00192 -0.00213 1.91589 A35 1.91798 -0.00364 0.00000 -0.00946 -0.00929 1.90868 A36 2.17318 0.00267 0.00000 0.02888 0.02883 2.20200 D1 -0.00001 0.00000 0.00000 -0.00201 -0.00167 -0.00168 D2 -3.14159 0.00000 0.00000 0.00174 0.00205 -3.13954 D3 3.14159 0.00000 0.00000 -0.00049 -0.00035 3.14124 D4 0.00001 0.00000 0.00000 0.00327 0.00336 0.00337 D5 0.00001 0.00000 0.00000 0.00230 0.00224 0.00225 D6 -3.14158 0.00000 0.00000 0.00223 0.00210 -3.13948 D7 -3.14159 0.00000 0.00000 0.00077 0.00092 -3.14067 D8 0.00000 0.00000 0.00000 0.00070 0.00079 0.00079 D9 0.00000 0.00000 0.00000 -0.00040 -0.00080 -0.00080 D10 -3.14157 0.00000 0.00000 0.00373 0.00289 -3.13868 D11 3.14158 0.00000 0.00000 -0.00446 -0.00490 3.13668 D12 0.00001 0.00000 0.00000 -0.00033 -0.00121 -0.00121 D13 1.17581 -0.00004 0.00000 -0.01202 -0.01235 1.16346 D14 -1.17654 0.00004 0.00000 -0.08494 -0.08563 -1.26217 D15 3.14125 0.00000 0.00000 -0.04368 -0.04515 3.09611 D16 -1.96577 -0.00004 0.00000 -0.00804 -0.00835 -1.97413 D17 1.96507 0.00004 0.00000 -0.08096 -0.08164 1.88343 D18 -0.00033 0.00000 0.00000 -0.03970 -0.04115 -0.04148 D19 0.00001 0.00000 0.00000 0.00255 0.00274 0.00276 D20 -3.14159 0.00000 0.00000 0.00085 0.00084 -3.14075 D21 3.14159 0.00000 0.00000 -0.00128 -0.00063 3.14096 D22 -0.00002 0.00000 0.00000 -0.00298 -0.00253 -0.00255 D23 1.93336 0.00011 0.00000 -0.05388 -0.05558 1.87778 D24 -1.93270 -0.00011 0.00000 0.14317 0.14519 -1.78751 D25 0.00031 0.00000 0.00000 0.03843 0.03804 0.03835 D26 -1.20821 0.00011 0.00000 -0.04983 -0.05198 -1.26019 D27 1.20891 -0.00011 0.00000 0.14722 0.14880 1.35770 D28 -3.14127 0.00000 0.00000 0.04248 0.04164 -3.09962 D29 -0.00001 0.00000 0.00000 -0.00230 -0.00221 -0.00222 D30 3.14158 0.00000 0.00000 -0.00231 -0.00238 3.13920 D31 3.14159 0.00000 0.00000 -0.00059 -0.00029 3.14130 D32 0.00000 0.00000 0.00000 -0.00060 -0.00046 -0.00047 D33 0.00000 0.00000 0.00000 -0.00014 -0.00029 -0.00029 D34 -3.14159 0.00000 0.00000 -0.00006 -0.00016 3.14143 D35 -3.14159 0.00000 0.00000 -0.00013 -0.00012 3.14147 D36 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00001 D37 -0.00036 0.00000 0.00000 -0.04425 -0.04372 -0.04408 D38 1.91679 0.00170 0.00000 -0.05686 -0.05672 1.86008 D39 -1.91747 -0.00170 0.00000 -0.02310 -0.02294 -1.94041 D40 -2.11327 -0.00006 0.00000 -0.04241 -0.04152 -2.15479 D41 -0.19612 0.00165 0.00000 -0.05502 -0.05452 -0.25064 D42 2.25281 -0.00176 0.00000 -0.02126 -0.02075 2.23206 D43 2.11255 0.00005 0.00000 -0.04700 -0.04710 2.06545 D44 -2.25348 0.00176 0.00000 -0.05961 -0.06010 -2.31358 D45 0.19544 -0.00165 0.00000 -0.02585 -0.02633 0.16911 D46 0.00036 0.00000 0.00000 0.04435 0.04391 0.04427 D47 -1.91506 -0.00171 0.00000 0.05515 0.05511 -1.85995 D48 1.91576 0.00171 0.00000 0.02430 0.02427 1.94003 D49 2.11616 0.00004 0.00000 0.04652 0.04539 2.16156 D50 0.20075 -0.00167 0.00000 0.05732 0.05659 0.25734 D51 -2.25162 0.00174 0.00000 0.02647 0.02576 -2.22587 D52 -2.11543 -0.00003 0.00000 0.04290 0.04302 -2.07240 D53 2.25234 -0.00174 0.00000 0.05369 0.05422 2.30656 D54 -0.20003 0.00167 0.00000 0.02284 0.02339 -0.17664 Item Value Threshold Converged? Maximum Force 0.074654 0.000450 NO RMS Force 0.010247 0.000300 NO Maximum Displacement 0.143216 0.001800 NO RMS Displacement 0.044392 0.001200 NO Predicted change in Energy= 1.767812D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.982671 -1.384368 0.003224 2 6 0 0.765318 -0.669082 -0.016400 3 6 0 0.805156 0.743653 -0.016581 4 6 0 2.061287 1.389326 0.003863 5 6 0 3.251099 0.668049 0.020752 6 6 0 3.211414 -0.731271 0.020253 7 1 0 1.955261 -2.474213 0.003755 8 1 0 2.092130 2.479171 0.004532 9 1 0 4.207038 1.188381 0.034112 10 1 0 4.136252 -1.304907 0.033231 11 6 0 -0.364246 1.610448 -0.032062 12 1 0 -0.616642 2.145240 0.866383 13 1 0 -0.644029 2.079101 -0.958837 14 6 0 -0.452976 -1.484175 -0.030240 15 1 0 -0.649874 -2.067891 0.862543 16 1 0 -0.676634 -2.001017 -0.957254 17 16 0 -2.103136 -0.052065 0.037320 18 8 0 -2.702194 -0.068534 1.327761 19 8 0 -2.791296 -0.066145 -1.208281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412079 0.000000 3 C 2.432161 1.413297 0.000000 4 C 2.774808 2.432487 1.412507 0.000000 5 C 2.412806 2.822837 2.447396 1.391466 0.000000 6 C 1.391630 2.447161 2.822558 2.412466 1.399883 7 H 1.090190 2.162144 3.417282 3.864994 3.399014 8 H 3.865089 3.416484 2.160733 1.090281 2.150264 9 H 3.401146 3.911286 3.431203 2.155351 1.088459 10 H 2.155255 3.430734 3.910918 3.400770 2.162454 11 C 3.805022 2.544095 1.455704 2.435857 3.736526 12 H 4.467617 3.257227 2.183021 2.913186 4.225708 13 H 4.452048 3.229080 2.184354 2.953187 4.257075 14 C 2.437921 1.465881 2.558574 3.818336 4.284255 15 H 2.852355 2.175310 3.285537 4.476615 4.838550 16 H 2.893904 2.176805 3.257880 4.462554 4.848453 17 S 4.297675 2.934557 3.015665 4.406943 5.402469 18 O 5.043191 3.767103 3.842968 5.154494 6.139424 19 O 5.098649 3.799160 3.874324 5.209151 6.209678 6 7 8 9 10 6 C 0.000000 7 H 2.148497 0.000000 8 H 3.399997 4.955274 0.000000 9 H 2.162527 4.299537 2.477872 0.000000 10 H 1.088371 2.474847 4.300989 2.494293 0.000000 11 C 4.274545 4.697431 2.605724 4.591204 5.362653 12 H 4.862537 5.357066 2.862122 4.987599 5.931919 13 H 4.870446 5.330625 2.928259 5.031121 5.940269 14 C 3.741279 2.604023 4.710295 5.372376 4.593167 15 H 4.171996 2.772966 5.378712 5.905861 4.917002 16 H 4.205318 2.841536 5.353799 5.916530 4.962812 17 S 5.357803 4.726364 4.899845 6.430942 6.363929 18 O 6.092582 5.406678 5.588136 7.140787 7.068859 19 O 6.163134 5.458720 5.638918 7.217621 7.146105 11 12 13 14 15 11 C 0.000000 12 H 1.075597 0.000000 13 H 1.075559 1.826624 0.000000 14 C 3.095896 3.742108 3.687238 0.000000 15 H 3.796325 4.213264 4.529349 1.084692 0.000000 16 H 3.741156 4.529978 4.080248 1.084668 1.821222 17 S 2.406762 2.779417 2.768247 2.185985 2.618496 18 O 3.183410 3.076229 3.751921 2.984491 2.902736 19 O 3.175693 3.731430 3.045498 2.977639 3.589010 16 17 18 19 16 H 0.000000 17 S 2.611991 0.000000 18 O 3.613679 1.422807 0.000000 19 O 2.877245 1.423125 2.537608 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 1.962266 -1.405710 -0.004519 2 6 0 0.757073 -0.670225 -0.027723 3 6 0 0.820408 0.741650 -0.024864 4 6 0 2.087011 1.366284 0.002091 5 6 0 3.264578 0.625272 0.022434 6 6 0 3.201622 -0.773190 0.018923 7 1 0 1.916727 -2.494947 -0.006319 8 1 0 2.135977 2.455461 0.005105 9 1 0 4.228977 1.129594 0.040808 10 1 0 4.116727 -1.362164 0.034560 11 6 0 -0.334337 1.627817 -0.043418 12 1 0 -0.581546 2.164968 0.855062 13 1 0 -0.602417 2.102883 -0.970388 14 6 0 -0.474543 -1.464898 -0.048262 15 1 0 -0.684846 -2.047011 0.842509 16 1 0 -0.702901 -1.976122 -0.977244 17 16 0 -2.100918 -0.005657 0.015385 18 8 0 -2.705543 -0.014689 1.303301 19 8 0 -2.784017 -0.005831 -1.233078 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3472322 0.5945579 0.5289513 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 331.7073123877 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.001040 -0.001803 0.005049 Ang= -0.63 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) = 0.155541300847E-01 A.U. after 17 cycles NFock= 16 Conv=0.67D-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 0.000065926 -0.000004978 0.000198315 2 6 0.001916386 -0.002563512 -0.000066500 3 6 0.002703306 0.002075391 -0.000086863 4 6 0.000076158 0.000020636 0.000210821 5 6 -0.000083601 -0.000286137 -0.000004180 6 6 -0.000069308 0.000301730 0.000003366 7 1 -0.000029329 0.000042429 -0.000011834 8 1 -0.000001849 -0.000036881 -0.000000051 9 1 0.000025199 -0.000014142 -0.000011304 10 1 0.000030284 0.000013519 -0.000015810 11 6 -0.059487169 -0.055263339 0.002275106 12 1 0.001789394 0.002617558 -0.000012612 13 1 0.001525522 0.002251088 -0.000334956 14 6 -0.059457138 0.050108552 0.002323527 15 1 0.002216937 -0.002466690 -0.000509603 16 1 0.002075510 -0.002197929 0.000131321 17 16 0.109746867 0.005598910 -0.004252121 18 8 -0.001498805 -0.000107448 -0.000298764 19 8 -0.001544291 -0.000088756 0.000462141 ------------------------------------------------------------------- Cartesian Forces: Max 0.109746867 RMS 0.020862222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069065197 RMS 0.009393659 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 --- -0.01362 -0.00074 0.00457 0.01121 0.01136 Eigenvalues --- 0.01215 0.01235 0.01400 0.01863 0.02306 Eigenvalues --- 0.02467 0.02694 0.02768 0.02954 0.03360 Eigenvalues --- 0.03525 0.03613 0.04114 0.05041 0.05632 Eigenvalues --- 0.05717 0.06141 0.06301 0.07138 0.08870 Eigenvalues --- 0.10913 0.11203 0.11243 0.12249 0.13962 Eigenvalues --- 0.15125 0.15468 0.16482 0.23180 0.25582 Eigenvalues --- 0.25708 0.26215 0.26501 0.27060 0.27193 Eigenvalues --- 0.27797 0.28136 0.39318 0.39661 0.46982 Eigenvalues --- 0.49371 0.51383 0.52636 0.53437 0.53977 Eigenvalues --- 0.68330 Eigenvectors required to have negative eigenvalues: R15 R18 D27 D24 A31 1 0.77628 0.38318 0.17879 0.17660 -0.15547 D23 A24 D26 A23 D14 1 -0.12651 -0.12615 -0.12433 -0.11456 -0.09328 RFO step: Lambda0=8.016851548D-02 Lambda=-3.17461339D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.331 Iteration 1 RMS(Cart)= 0.04842762 RMS(Int)= 0.00500559 Iteration 2 RMS(Cart)= 0.00662563 RMS(Int)= 0.00111399 Iteration 3 RMS(Cart)= 0.00001539 RMS(Int)= 0.00111395 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66844 -0.00052 0.00000 0.00438 0.00436 2.67280 R2 2.62980 0.00046 0.00000 -0.00242 -0.00238 2.62742 R3 2.06016 -0.00004 0.00000 0.00047 0.00047 2.06064 R4 2.67074 -0.00517 0.00000 -0.00199 -0.00183 2.66892 R5 2.77011 -0.00226 0.00000 -0.00210 -0.00181 2.76830 R6 2.66925 -0.00047 0.00000 0.00469 0.00465 2.67390 R7 2.75088 -0.00138 0.00000 -0.01557 -0.01559 2.73529 R8 2.62949 0.00045 0.00000 -0.00261 -0.00258 2.62691 R9 2.06033 -0.00004 0.00000 0.00055 0.00055 2.06088 R10 2.64539 0.00071 0.00000 0.00185 0.00192 2.64731 R11 2.05689 0.00002 0.00000 -0.00006 -0.00006 2.05683 R12 2.05672 0.00002 0.00000 -0.00010 -0.00010 2.05662 R13 2.03258 0.00087 0.00000 -0.00921 -0.00921 2.02338 R14 2.03251 0.00087 0.00000 -0.00960 -0.00960 2.02291 R15 4.54812 -0.06907 0.00000 0.25164 0.25126 4.79939 R16 2.04977 0.00051 0.00000 0.00242 0.00242 2.05219 R17 2.04973 0.00051 0.00000 0.00204 0.00204 2.05176 R18 4.13091 -0.06579 0.00000 -0.07278 -0.07267 4.05824 R19 2.68872 0.00036 0.00000 -0.00152 -0.00152 2.68720 R20 2.68932 0.00034 0.00000 -0.00067 -0.00067 2.68865 A1 2.12191 -0.00155 0.00000 0.00346 0.00341 2.12533 A2 2.07684 0.00074 0.00000 -0.00182 -0.00180 2.07504 A3 2.08443 0.00081 0.00000 -0.00164 -0.00162 2.08282 A4 2.07379 0.00152 0.00000 -0.00265 -0.00268 2.07111 A5 2.02079 0.00627 0.00000 -0.01378 -0.01362 2.00717 A6 2.18860 -0.00779 0.00000 0.01641 0.01626 2.20486 A7 2.07373 0.00148 0.00000 -0.00115 -0.00106 2.07267 A8 2.18043 -0.00771 0.00000 0.00903 0.00854 2.18897 A9 2.02902 0.00623 0.00000 -0.00790 -0.00751 2.02151 A10 2.12192 -0.00155 0.00000 0.00288 0.00279 2.12471 A11 2.07384 0.00077 0.00000 -0.00350 -0.00345 2.07039 A12 2.08743 0.00077 0.00000 0.00061 0.00065 2.08807 A13 2.08737 0.00005 0.00000 -0.00151 -0.00149 2.08588 A14 2.09824 0.00000 0.00000 0.00158 0.00157 2.09981 A15 2.09758 -0.00005 0.00000 -0.00007 -0.00008 2.09749 A16 2.08765 0.00004 0.00000 -0.00105 -0.00101 2.08664 A17 2.09795 0.00001 0.00000 0.00128 0.00126 2.09921 A18 2.09758 -0.00005 0.00000 -0.00023 -0.00025 2.09733 A19 2.06653 -0.00076 0.00000 0.02506 0.02071 2.08725 A20 2.06870 -0.00039 0.00000 0.03147 0.02552 2.09422 A21 1.74039 0.00046 0.00000 -0.03874 -0.03901 1.70138 A22 2.02870 -0.00055 0.00000 0.03387 0.02701 2.05571 A23 1.72120 0.00167 0.00000 -0.05769 -0.05618 1.66501 A24 1.70912 0.00121 0.00000 -0.08114 -0.08063 1.62849 A25 2.02898 -0.00107 0.00000 -0.00318 -0.00260 2.02639 A26 2.03130 -0.00073 0.00000 0.00314 0.00326 2.03455 A27 1.83673 -0.00014 0.00000 0.03663 0.03640 1.87313 A28 1.99280 -0.00078 0.00000 0.01500 0.01430 2.00710 A29 1.76205 0.00216 0.00000 -0.02434 -0.02542 1.73663 A30 1.75476 0.00177 0.00000 -0.03504 -0.03394 1.72082 A31 1.47691 0.01518 0.00000 -0.02740 -0.02867 1.44824 A32 1.91595 -0.00273 0.00000 0.00708 0.00692 1.92287 A33 1.90813 -0.00301 0.00000 -0.00796 -0.00773 1.90040 A34 1.91589 -0.00281 0.00000 0.00045 0.00041 1.91630 A35 1.90868 -0.00303 0.00000 -0.01155 -0.01119 1.89749 A36 2.20200 0.00126 0.00000 0.02120 0.02104 2.22304 D1 -0.00168 -0.00005 0.00000 -0.00248 -0.00204 -0.00372 D2 -3.13954 0.00007 0.00000 0.00376 0.00426 -3.13528 D3 3.14124 -0.00003 0.00000 -0.00023 -0.00008 3.14116 D4 0.00337 0.00009 0.00000 0.00601 0.00622 0.00959 D5 0.00225 0.00005 0.00000 0.00378 0.00372 0.00597 D6 -3.13948 0.00003 0.00000 0.00368 0.00352 -3.13595 D7 -3.14067 0.00003 0.00000 0.00152 0.00175 -3.13892 D8 0.00079 0.00001 0.00000 0.00142 0.00155 0.00234 D9 -0.00080 0.00000 0.00000 -0.00186 -0.00241 -0.00320 D10 -3.13868 0.00012 0.00000 0.00479 0.00372 -3.13497 D11 3.13668 -0.00010 0.00000 -0.00883 -0.00957 3.12711 D12 -0.00121 0.00002 0.00000 -0.00218 -0.00344 -0.00465 D13 1.16346 -0.00195 0.00000 -0.04971 -0.05035 1.11311 D14 -1.26217 0.00179 0.00000 -0.07560 -0.07628 -1.33845 D15 3.09611 0.00007 0.00000 -0.05766 -0.05957 3.03654 D16 -1.97413 -0.00185 0.00000 -0.04294 -0.04344 -2.01757 D17 1.88343 0.00189 0.00000 -0.06883 -0.06937 1.81406 D18 -0.04148 0.00018 0.00000 -0.05089 -0.05266 -0.09414 D19 0.00276 0.00005 0.00000 0.00501 0.00531 0.00807 D20 -3.14075 0.00004 0.00000 0.00173 0.00175 -3.13900 D21 3.14096 -0.00009 0.00000 -0.00103 -0.00020 3.14076 D22 -0.00255 -0.00009 0.00000 -0.00432 -0.00377 -0.00631 D23 1.87778 0.00181 0.00000 -0.03910 -0.04026 1.83753 D24 -1.78751 -0.00178 0.00000 0.15388 0.15526 -1.63225 D25 0.03835 -0.00020 0.00000 0.04451 0.04364 0.08199 D26 -1.26019 0.00193 0.00000 -0.03262 -0.03430 -1.29449 D27 1.35770 -0.00166 0.00000 0.16036 0.16122 1.51892 D28 -3.09962 -0.00008 0.00000 0.05100 0.04959 -3.05003 D29 -0.00222 -0.00005 0.00000 -0.00378 -0.00369 -0.00591 D30 3.13920 -0.00003 0.00000 -0.00419 -0.00429 3.13490 D31 3.14130 -0.00004 0.00000 -0.00046 -0.00008 3.14121 D32 -0.00047 -0.00002 0.00000 -0.00087 -0.00069 -0.00115 D33 -0.00029 0.00000 0.00000 -0.00064 -0.00085 -0.00114 D34 3.14143 0.00002 0.00000 -0.00054 -0.00065 3.14078 D35 3.14147 -0.00002 0.00000 -0.00023 -0.00024 3.14123 D36 0.00001 0.00000 0.00000 -0.00013 -0.00004 -0.00003 D37 -0.04408 -0.00033 0.00000 -0.05170 -0.05118 -0.09525 D38 1.86008 0.00189 0.00000 -0.06058 -0.06063 1.79945 D39 -1.94041 -0.00220 0.00000 -0.03004 -0.02991 -1.97032 D40 -2.15479 -0.00014 0.00000 -0.05050 -0.04955 -2.20434 D41 -0.25064 0.00208 0.00000 -0.05938 -0.05900 -0.30963 D42 2.23206 -0.00201 0.00000 -0.02884 -0.02828 2.20378 D43 2.06545 -0.00027 0.00000 -0.05190 -0.05173 2.01372 D44 -2.31358 0.00195 0.00000 -0.06077 -0.06118 -2.37476 D45 0.16911 -0.00214 0.00000 -0.03023 -0.03047 0.13865 D46 0.04427 0.00035 0.00000 0.05216 0.05173 0.09601 D47 -1.85995 -0.00196 0.00000 0.05415 0.05421 -1.80573 D48 1.94003 0.00224 0.00000 0.03421 0.03418 1.97421 D49 2.16156 0.00005 0.00000 0.05238 0.05152 2.21308 D50 0.25734 -0.00226 0.00000 0.05438 0.05400 0.31134 D51 -2.22587 0.00194 0.00000 0.03443 0.03396 -2.19191 D52 -2.07240 0.00044 0.00000 0.04978 0.04956 -2.02285 D53 2.30656 -0.00187 0.00000 0.05177 0.05204 2.35860 D54 -0.17664 0.00234 0.00000 0.03183 0.03200 -0.14465 Item Value Threshold Converged? Maximum Force 0.069065 0.000450 NO RMS Force 0.009394 0.000300 NO Maximum Displacement 0.156913 0.001800 NO RMS Displacement 0.051441 0.001200 NO Predicted change in Energy= 1.474515D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.968120 -1.369967 0.006789 2 6 0 0.759136 -0.637278 -0.038064 3 6 0 0.821675 0.773667 -0.039381 4 6 0 2.090146 1.398851 0.008157 5 6 0 3.267871 0.661361 0.046241 6 6 0 3.206069 -0.738172 0.044851 7 1 0 1.924102 -2.459518 0.008372 8 1 0 2.135860 2.488462 0.009521 9 1 0 4.231544 1.166442 0.076206 10 1 0 4.121475 -1.326080 0.073698 11 6 0 -0.319114 1.663890 -0.074381 12 1 0 -0.610924 2.184566 0.814549 13 1 0 -0.679041 2.035824 -1.011417 14 6 0 -0.457965 -1.452068 -0.066002 15 1 0 -0.642053 -2.066219 0.810505 16 1 0 -0.708523 -1.918477 -1.013910 17 16 0 -2.128709 -0.111118 0.083469 18 8 0 -2.662329 -0.151569 1.400933 19 8 0 -2.850743 -0.142898 -1.142064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414386 0.000000 3 C 2.431385 1.412331 0.000000 4 C 2.771506 2.433012 1.414968 0.000000 5 C 2.411888 2.826185 2.450269 1.390100 0.000000 6 C 1.390371 2.450416 2.824551 2.411120 1.400898 7 H 1.090441 2.163299 3.416301 3.861941 3.398093 8 H 3.862075 3.415829 2.161017 1.090570 2.149673 9 H 3.400188 3.914599 3.434361 2.155048 1.088426 10 H 2.154841 3.433986 3.912851 3.399388 2.163172 11 C 3.800304 2.541518 1.447453 2.425199 3.726402 12 H 4.465272 3.250664 2.184530 2.926328 4.237393 13 H 4.432112 3.187671 2.188617 3.018885 4.311137 14 C 2.428565 1.464922 2.567505 3.824410 4.284978 15 H 2.818462 2.173769 3.306019 4.485018 4.828177 16 H 2.916695 2.178938 3.246360 4.458905 4.857077 17 S 4.286559 2.937901 3.082646 4.481564 5.451714 18 O 4.986902 3.743400 3.881862 5.189378 6.137044 19 O 5.103626 3.807158 3.942417 5.302111 6.284611 6 7 8 9 10 6 C 0.000000 7 H 2.146579 0.000000 8 H 3.399671 4.952510 0.000000 9 H 2.163363 4.298428 2.478724 0.000000 10 H 1.088318 2.473337 4.300874 2.494953 0.000000 11 C 4.267438 4.694823 2.591111 4.580242 5.355434 12 H 4.868703 5.351990 2.878411 5.003122 5.938779 13 H 4.889257 5.293810 3.028344 5.104174 5.960271 14 C 3.734579 2.587418 4.718200 5.372924 4.583302 15 H 4.142219 2.717214 5.394766 5.894170 4.876668 16 H 4.223521 2.875501 5.344066 5.925314 4.986252 17 S 5.371643 4.684646 4.994981 6.487298 6.367184 18 O 6.051542 5.319888 5.650523 7.142657 7.011492 19 O 6.200652 5.430412 5.754686 7.304611 7.175640 11 12 13 14 15 11 C 0.000000 12 H 1.070726 0.000000 13 H 1.070477 1.833280 0.000000 14 C 3.119061 3.744846 3.620507 0.000000 15 H 3.847210 4.250901 4.488599 1.085972 0.000000 16 H 3.723937 4.493078 3.954411 1.085747 1.831594 17 S 2.539725 2.847510 2.812414 2.147527 2.561474 18 O 3.311057 3.163801 3.812814 2.949986 2.845348 19 O 3.288400 3.776534 3.078991 2.932102 3.519943 16 17 18 19 16 H 0.000000 17 S 2.547099 0.000000 18 O 3.573624 1.422005 0.000000 19 O 2.785356 1.422770 2.549982 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 1.921313 -1.416764 -0.015645 2 6 0 0.740789 -0.639322 -0.064982 3 6 0 0.855590 0.768287 -0.053346 4 6 0 2.145861 1.345501 0.011134 5 6 0 3.295035 0.564480 0.053378 6 6 0 3.181419 -0.831730 0.039143 7 1 0 1.836930 -2.503903 -0.024026 8 1 0 2.231915 2.432612 0.022478 9 1 0 4.276444 1.033148 0.096479 10 1 0 4.074095 -1.453455 0.071094 11 6 0 -0.251042 1.700532 -0.090832 12 1 0 -0.531655 2.224168 0.799963 13 1 0 -0.588158 2.093472 -1.027779 14 6 0 -0.505361 -1.408078 -0.111065 15 1 0 -0.720274 -2.022342 0.758317 16 1 0 -0.764158 -1.856843 -1.065257 17 16 0 -2.126581 -0.007306 0.035076 18 8 0 -2.673631 -0.039024 1.347261 19 8 0 -2.837803 -0.001902 -1.197161 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3315041 0.5884535 0.5242921 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 331.1948713238 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.003562 -0.001996 0.006218 Ang= -0.85 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) = 0.298890378593E-01 A.U. after 19 cycles NFock= 18 Conv=0.41D-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 0.000219130 0.000033217 0.000603570 2 6 0.002916197 -0.004543053 -0.000337862 3 6 0.004733858 0.003269180 -0.000288309 4 6 0.000302440 -0.000012697 0.000680922 5 6 -0.000242183 -0.000344831 -0.000017169 6 6 -0.000198080 0.000399879 0.000015392 7 1 -0.000026274 0.000071039 -0.000039038 8 1 0.000018251 -0.000064594 0.000002561 9 1 0.000021749 -0.000005807 -0.000034614 10 1 0.000032865 0.000003253 -0.000050029 11 6 -0.057179553 -0.053768641 0.004752399 12 1 0.003075364 0.004910801 0.000286101 13 1 0.002085576 0.003535041 -0.001458746 14 6 -0.058966852 0.045973429 0.005013381 15 1 0.003988560 -0.004374633 -0.001159829 16 1 0.003654173 -0.003598162 -0.000181318 17 16 0.100609543 0.009186354 -0.008311826 18 8 -0.002435748 -0.000380945 -0.000209966 19 8 -0.002609016 -0.000288830 0.000734379 ------------------------------------------------------------------- Cartesian Forces: Max 0.100609543 RMS 0.019765021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061637830 RMS 0.008367181 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 --- -0.02282 0.00009 0.00457 0.01115 0.01169 Eigenvalues --- 0.01215 0.01241 0.01400 0.01862 0.02306 Eigenvalues --- 0.02463 0.02694 0.02767 0.02954 0.03352 Eigenvalues --- 0.03549 0.03617 0.04101 0.05024 0.05529 Eigenvalues --- 0.05699 0.06124 0.06291 0.07185 0.08867 Eigenvalues --- 0.10913 0.11202 0.11241 0.12160 0.13916 Eigenvalues --- 0.15124 0.15467 0.16480 0.23162 0.25582 Eigenvalues --- 0.25707 0.26214 0.26500 0.27050 0.27180 Eigenvalues --- 0.27794 0.28136 0.39295 0.39587 0.46944 Eigenvalues --- 0.49371 0.51380 0.52620 0.53434 0.53977 Eigenvalues --- 0.68322 Eigenvectors required to have negative eigenvalues: R15 R18 D27 D24 A31 1 0.78401 0.35393 0.21093 0.20633 -0.15546 A24 D23 D14 A23 D26 1 -0.13263 -0.10012 -0.09976 -0.09793 -0.09553 RFO step: Lambda0=6.661637841D-02 Lambda=-3.15414783D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.04557469 RMS(Int)= 0.00537322 Iteration 2 RMS(Cart)= 0.00733932 RMS(Int)= 0.00092593 Iteration 3 RMS(Cart)= 0.00001824 RMS(Int)= 0.00092586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67280 -0.00048 0.00000 0.00443 0.00442 2.67722 R2 2.62742 0.00031 0.00000 -0.00269 -0.00267 2.62476 R3 2.06064 -0.00007 0.00000 0.00040 0.00040 2.06104 R4 2.66892 -0.00317 0.00000 0.00001 0.00029 2.66920 R5 2.76830 -0.00135 0.00000 -0.00021 0.00016 2.76846 R6 2.67390 -0.00035 0.00000 0.00441 0.00438 2.67828 R7 2.73529 0.00056 0.00000 -0.01280 -0.01280 2.72249 R8 2.62691 0.00027 0.00000 -0.00293 -0.00292 2.62399 R9 2.06088 -0.00006 0.00000 0.00040 0.00040 2.06128 R10 2.64731 0.00055 0.00000 0.00198 0.00201 2.64933 R11 2.05683 0.00002 0.00000 -0.00004 -0.00004 2.05679 R12 2.05662 0.00002 0.00000 0.00002 0.00002 2.05664 R13 2.02338 0.00179 0.00000 -0.00463 -0.00463 2.01875 R14 2.02291 0.00180 0.00000 -0.00536 -0.00536 2.01754 R15 4.79939 -0.06164 0.00000 0.25681 0.25634 5.05573 R16 2.05219 0.00086 0.00000 0.00503 0.00503 2.05721 R17 2.05176 0.00086 0.00000 0.00413 0.00413 2.05589 R18 4.05824 -0.05759 0.00000 -0.08957 -0.08944 3.96879 R19 2.68720 0.00073 0.00000 -0.00067 -0.00067 2.68653 R20 2.68865 0.00070 0.00000 0.00033 0.00033 2.68897 A1 2.12533 -0.00137 0.00000 0.00351 0.00350 2.12883 A2 2.07504 0.00065 0.00000 -0.00177 -0.00177 2.07327 A3 2.08282 0.00072 0.00000 -0.00175 -0.00175 2.08107 A4 2.07111 0.00116 0.00000 -0.00375 -0.00383 2.06727 A5 2.00717 0.00570 0.00000 -0.01126 -0.01130 1.99586 A6 2.20486 -0.00687 0.00000 0.01494 0.01503 2.21989 A7 2.07267 0.00115 0.00000 -0.00017 -0.00011 2.07256 A8 2.18897 -0.00685 0.00000 0.00523 0.00491 2.19388 A9 2.02151 0.00570 0.00000 -0.00513 -0.00489 2.01662 A10 2.12471 -0.00138 0.00000 0.00216 0.00211 2.12682 A11 2.07039 0.00071 0.00000 -0.00291 -0.00288 2.06751 A12 2.08807 0.00067 0.00000 0.00072 0.00074 2.08881 A13 2.08588 0.00022 0.00000 -0.00131 -0.00129 2.08459 A14 2.09981 -0.00009 0.00000 0.00159 0.00158 2.10139 A15 2.09749 -0.00012 0.00000 -0.00028 -0.00029 2.09720 A16 2.08664 0.00022 0.00000 -0.00050 -0.00046 2.08618 A17 2.09921 -0.00009 0.00000 0.00112 0.00110 2.10031 A18 2.09733 -0.00013 0.00000 -0.00062 -0.00064 2.09669 A19 2.08725 -0.00103 0.00000 0.01487 0.01159 2.09884 A20 2.09422 -0.00017 0.00000 0.02574 0.02004 2.11426 A21 1.70138 0.00037 0.00000 -0.03962 -0.03986 1.66153 A22 2.05571 -0.00052 0.00000 0.01034 0.00510 2.06081 A23 1.66501 0.00309 0.00000 -0.03815 -0.03687 1.62815 A24 1.62849 0.00191 0.00000 -0.08057 -0.08001 1.54848 A25 2.02639 -0.00198 0.00000 -0.01372 -0.01358 2.01281 A26 2.03455 -0.00128 0.00000 -0.00309 -0.00324 2.03132 A27 1.87313 -0.00032 0.00000 0.04148 0.04134 1.91447 A28 2.00710 -0.00117 0.00000 0.00337 0.00319 2.01029 A29 1.73663 0.00391 0.00000 -0.00618 -0.00694 1.72968 A30 1.72082 0.00314 0.00000 -0.01593 -0.01498 1.70584 A31 1.44824 0.01363 0.00000 -0.02966 -0.03081 1.41743 A32 1.92287 -0.00173 0.00000 0.01721 0.01708 1.93995 A33 1.90040 -0.00239 0.00000 -0.00700 -0.00697 1.89343 A34 1.91630 -0.00211 0.00000 0.00165 0.00172 1.91802 A35 1.89749 -0.00247 0.00000 -0.01296 -0.01256 1.88493 A36 2.22304 0.00015 0.00000 0.01354 0.01329 2.23633 D1 -0.00372 -0.00012 0.00000 -0.00268 -0.00230 -0.00601 D2 -3.13528 0.00012 0.00000 0.00497 0.00542 -3.12987 D3 3.14116 -0.00005 0.00000 0.00041 0.00054 -3.14149 D4 0.00959 0.00019 0.00000 0.00806 0.00825 0.01784 D5 0.00597 0.00011 0.00000 0.00497 0.00493 0.01089 D6 -3.13595 0.00009 0.00000 0.00508 0.00495 -3.13101 D7 -3.13892 0.00004 0.00000 0.00187 0.00208 -3.13684 D8 0.00234 0.00002 0.00000 0.00198 0.00210 0.00444 D9 -0.00320 0.00001 0.00000 -0.00335 -0.00382 -0.00703 D10 -3.13497 0.00025 0.00000 0.00547 0.00453 -3.13044 D11 3.12711 -0.00018 0.00000 -0.01214 -0.01283 3.11428 D12 -0.00465 0.00006 0.00000 -0.00332 -0.00448 -0.00913 D13 1.11311 -0.00355 0.00000 -0.06855 -0.06904 1.04406 D14 -1.33845 0.00302 0.00000 -0.05134 -0.05196 -1.39041 D15 3.03654 0.00002 0.00000 -0.05675 -0.05847 2.97807 D16 -2.01757 -0.00335 0.00000 -0.06008 -0.06038 -2.07795 D17 1.81406 0.00322 0.00000 -0.04287 -0.04330 1.77076 D18 -0.09414 0.00022 0.00000 -0.04827 -0.04981 -0.14394 D19 0.00807 0.00010 0.00000 0.00730 0.00756 0.01564 D20 -3.13900 0.00008 0.00000 0.00262 0.00264 -3.13636 D21 3.14076 -0.00018 0.00000 -0.00063 0.00010 3.14086 D22 -0.00631 -0.00020 0.00000 -0.00531 -0.00483 -0.01114 D23 1.83753 0.00329 0.00000 -0.02950 -0.03003 1.80749 D24 -1.63225 -0.00276 0.00000 0.14855 0.14937 -1.48288 D25 0.08199 -0.00032 0.00000 0.03562 0.03472 0.11671 D26 -1.29449 0.00354 0.00000 -0.02093 -0.02194 -1.31643 D27 1.51892 -0.00251 0.00000 0.15711 0.15746 1.67638 D28 -3.05003 -0.00007 0.00000 0.04418 0.04282 -3.00721 D29 -0.00591 -0.00011 0.00000 -0.00509 -0.00501 -0.01092 D30 3.13490 -0.00007 0.00000 -0.00593 -0.00602 3.12888 D31 3.14121 -0.00008 0.00000 -0.00035 -0.00002 3.14120 D32 -0.00115 -0.00004 0.00000 -0.00119 -0.00103 -0.00218 D33 -0.00114 0.00001 0.00000 -0.00107 -0.00125 -0.00239 D34 3.14078 0.00003 0.00000 -0.00118 -0.00127 3.13951 D35 3.14123 -0.00004 0.00000 -0.00023 -0.00024 3.14099 D36 -0.00003 -0.00001 0.00000 -0.00034 -0.00026 -0.00030 D37 -0.09525 -0.00073 0.00000 -0.04338 -0.04299 -0.13825 D38 1.79945 0.00175 0.00000 -0.05200 -0.05234 1.74711 D39 -1.97032 -0.00252 0.00000 -0.02034 -0.02042 -1.99074 D40 -2.20434 -0.00039 0.00000 -0.04317 -0.04219 -2.24653 D41 -0.30963 0.00209 0.00000 -0.05180 -0.05155 -0.36118 D42 2.20378 -0.00219 0.00000 -0.02013 -0.01962 2.18416 D43 2.01372 -0.00049 0.00000 -0.03802 -0.03743 1.97629 D44 -2.37476 0.00199 0.00000 -0.04664 -0.04678 -2.42154 D45 0.13865 -0.00228 0.00000 -0.01498 -0.01486 0.12379 D46 0.09601 0.00078 0.00000 0.04448 0.04420 0.14021 D47 -1.80573 -0.00200 0.00000 0.03624 0.03636 -1.76937 D48 1.97421 0.00263 0.00000 0.02799 0.02801 2.00222 D49 2.21308 0.00027 0.00000 0.04228 0.04182 2.25489 D50 0.31134 -0.00252 0.00000 0.03403 0.03397 0.34531 D51 -2.19191 0.00211 0.00000 0.02578 0.02562 -2.16629 D52 -2.02285 0.00089 0.00000 0.03997 0.03957 -1.98328 D53 2.35860 -0.00190 0.00000 0.03172 0.03173 2.39033 D54 -0.14465 0.00273 0.00000 0.02347 0.02338 -0.12127 Item Value Threshold Converged? Maximum Force 0.061638 0.000450 NO RMS Force 0.008367 0.000300 NO Maximum Displacement 0.182710 0.001800 NO RMS Displacement 0.049536 0.001200 NO Predicted change in Energy= 1.212444D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.948598 -1.354133 0.010588 2 6 0 0.749646 -0.602593 -0.058771 3 6 0 0.838498 0.807086 -0.062862 4 6 0 2.119199 1.409606 0.011120 5 6 0 3.282553 0.653705 0.068636 6 6 0 3.195875 -0.745575 0.066889 7 1 0 1.886517 -2.443014 0.014001 8 1 0 2.182030 2.498577 0.012630 9 1 0 4.254602 1.141331 0.113061 10 1 0 4.100558 -1.349045 0.109684 11 6 0 -0.275186 1.719494 -0.115568 12 1 0 -0.592611 2.232841 0.765867 13 1 0 -0.713873 2.001953 -1.047031 14 6 0 -0.470158 -1.413122 -0.095703 15 1 0 -0.622580 -2.064548 0.763092 16 1 0 -0.733620 -1.846669 -1.058107 17 16 0 -2.150722 -0.173106 0.125398 18 8 0 -2.635172 -0.248255 1.459847 19 8 0 -2.897556 -0.224833 -1.084695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416725 0.000000 3 C 2.430758 1.412482 0.000000 4 C 2.768999 2.435057 1.417285 0.000000 5 C 2.411269 2.830219 2.452391 1.388556 0.000000 6 C 1.388961 2.453624 2.825742 2.409801 1.401963 7 H 1.090655 2.164469 3.415758 3.859641 3.397289 8 H 3.859775 3.416734 2.161462 1.090783 2.148916 9 H 3.399337 3.918611 3.436922 2.154601 1.088407 10 H 2.154246 3.437176 3.914040 3.397889 2.163752 11 C 3.795829 2.538817 1.440680 2.417677 3.718514 12 H 4.460333 3.243665 2.183493 2.932793 4.242252 13 H 4.412553 3.146776 2.192294 3.081697 4.362787 14 C 2.421810 1.465006 2.577399 3.831967 4.287380 15 H 2.771626 2.166974 3.326144 4.489160 4.808455 16 H 2.928993 2.178641 3.241063 4.459277 4.863237 17 S 4.267603 2.937773 3.151453 4.555246 5.496119 18 O 4.932978 3.726761 3.936848 5.239404 6.145606 19 O 5.095113 3.807533 4.008379 5.388881 6.347894 6 7 8 9 10 6 C 0.000000 7 H 2.144415 0.000000 8 H 3.399315 4.950419 0.000000 9 H 2.164127 4.297112 2.479467 0.000000 10 H 1.088328 2.471417 4.300507 2.495138 0.000000 11 C 4.261235 4.692145 2.580952 4.572256 5.349188 12 H 4.869513 5.345559 2.887319 5.011289 5.940229 13 H 4.906715 5.257904 3.123423 5.174188 5.978789 14 C 3.729860 2.574225 4.727285 5.375143 4.575777 15 H 4.099389 2.645741 5.408432 5.872572 4.821506 16 H 4.233079 2.893124 5.341222 5.931453 4.998064 17 S 5.377476 4.632947 5.091497 6.538812 6.360942 18 O 6.015710 5.230020 5.731051 7.156379 6.957351 19 O 6.223120 5.386541 5.867136 7.379322 7.187767 11 12 13 14 15 11 C 0.000000 12 H 1.068275 0.000000 13 H 1.067639 1.831560 0.000000 14 C 3.138740 3.748378 3.553471 0.000000 15 H 3.900218 4.297494 4.452113 1.088631 0.000000 16 H 3.716996 4.470924 3.848688 1.087933 1.837544 17 S 2.675375 2.937088 2.858322 2.100195 2.513846 18 O 3.453042 3.287780 3.878049 2.909284 2.799091 19 O 3.405355 3.844153 3.119049 2.877915 3.460402 16 17 18 19 16 H 0.000000 17 S 2.491922 0.000000 18 O 3.537078 1.421651 0.000000 19 O 2.704381 1.422942 2.558141 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 1.874006 -1.427276 -0.032732 2 6 0 0.722861 -0.604360 -0.101907 3 6 0 0.895242 0.797312 -0.075330 4 6 0 2.208254 1.320807 0.027876 5 6 0 3.323776 0.495899 0.084659 6 6 0 3.154265 -0.895406 0.052491 7 1 0 1.747388 -2.510369 -0.052922 8 1 0 2.335554 2.403845 0.053001 9 1 0 4.322313 0.923722 0.151904 10 1 0 4.020850 -1.552470 0.094389 11 6 0 -0.161486 1.775359 -0.123382 12 1 0 -0.460388 2.288870 0.764410 13 1 0 -0.569361 2.102155 -1.054346 14 6 0 -0.542235 -1.339828 -0.171639 15 1 0 -0.745226 -1.998162 0.671278 16 1 0 -0.817253 -1.737442 -1.146249 17 16 0 -2.149240 -0.006541 0.053530 18 8 0 -2.656208 -0.079521 1.379708 19 8 0 -2.880557 0.010706 -1.166979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3139251 0.5827466 0.5198178 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 330.7124886659 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.006634 -0.001425 0.006821 Ang= -1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.418003804295E-01 A.U. after 19 cycles NFock= 18 Conv=0.43D-08 -V/T= 1.0012 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 0.000415279 0.000019461 0.001093245 2 6 0.003378978 -0.005392465 -0.000873321 3 6 0.005411748 0.003935298 -0.000573344 4 6 0.000668484 -0.000047101 0.001324944 5 6 -0.000419265 -0.000099362 -0.000035948 6 6 -0.000343317 0.000215618 0.000029254 7 1 -0.000003439 0.000076306 -0.000061395 8 1 0.000013709 -0.000067868 0.000005809 9 1 0.000024844 0.000003038 -0.000057316 10 1 0.000033034 -0.000008713 -0.000084754 11 6 -0.052814289 -0.050522381 0.006601708 12 1 0.004313903 0.006746874 0.000310029 13 1 0.002266847 0.003716864 -0.002522044 14 6 -0.054969590 0.040203480 0.007012191 15 1 0.004831518 -0.005538184 -0.001956379 16 1 0.004494392 -0.004095312 -0.000581340 17 16 0.088884478 0.011822891 -0.010554320 18 8 -0.002846152 -0.000608265 0.000049198 19 8 -0.003341161 -0.000360179 0.000873781 ------------------------------------------------------------------- Cartesian Forces: Max 0.088884478 RMS 0.018025201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053513030 RMS 0.007261647 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 --- -0.02971 0.00037 0.00455 0.01112 0.01207 Eigenvalues --- 0.01218 0.01346 0.01400 0.01860 0.02305 Eigenvalues --- 0.02455 0.02692 0.02767 0.02953 0.03338 Eigenvalues --- 0.03557 0.03634 0.04081 0.04989 0.05398 Eigenvalues --- 0.05680 0.06094 0.06286 0.07240 0.08862 Eigenvalues --- 0.10913 0.11201 0.11239 0.12043 0.13851 Eigenvalues --- 0.15123 0.15466 0.16476 0.23132 0.25581 Eigenvalues --- 0.25705 0.26213 0.26499 0.27040 0.27170 Eigenvalues --- 0.27792 0.28135 0.39254 0.39518 0.46894 Eigenvalues --- 0.49370 0.51374 0.52602 0.53432 0.53975 Eigenvalues --- 0.68310 Eigenvectors required to have negative eigenvalues: R15 R18 D27 D24 A31 1 0.78077 0.35491 0.22769 0.22224 -0.15797 A24 D14 D17 D41 D38 1 -0.13851 -0.10008 -0.09470 -0.08958 -0.08515 RFO step: Lambda0=5.377203236D-02 Lambda=-2.85225258D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.05553514 RMS(Int)= 0.00533853 Iteration 2 RMS(Cart)= 0.00722820 RMS(Int)= 0.00087134 Iteration 3 RMS(Cart)= 0.00001827 RMS(Int)= 0.00087127 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67722 -0.00032 0.00000 0.00599 0.00597 2.68319 R2 2.62476 0.00012 0.00000 -0.00424 -0.00419 2.62056 R3 2.06104 -0.00008 0.00000 0.00038 0.00038 2.06142 R4 2.66920 -0.00187 0.00000 0.00035 0.00063 2.66983 R5 2.76846 -0.00078 0.00000 -0.00040 0.00005 2.76851 R6 2.67828 -0.00006 0.00000 0.00611 0.00606 2.68434 R7 2.72249 0.00144 0.00000 -0.01090 -0.01092 2.71158 R8 2.62399 0.00002 0.00000 -0.00470 -0.00466 2.61933 R9 2.06128 -0.00007 0.00000 0.00031 0.00031 2.06160 R10 2.64933 0.00062 0.00000 0.00381 0.00389 2.65322 R11 2.05679 0.00002 0.00000 0.00000 0.00000 2.05679 R12 2.05664 0.00003 0.00000 0.00012 0.00012 2.05676 R13 2.01875 0.00222 0.00000 0.00063 0.00063 2.01938 R14 2.01754 0.00225 0.00000 -0.00011 -0.00011 2.01744 R15 5.05573 -0.05351 0.00000 0.25659 0.25600 5.31172 R16 2.05721 0.00109 0.00000 0.00696 0.00696 2.06417 R17 2.05589 0.00106 0.00000 0.00549 0.00549 2.06139 R18 3.96879 -0.04874 0.00000 -0.08300 -0.08274 3.88606 R19 2.68653 0.00105 0.00000 0.00028 0.00028 2.68681 R20 2.68897 0.00102 0.00000 0.00184 0.00184 2.69082 A1 2.12883 -0.00119 0.00000 0.00342 0.00337 2.13220 A2 2.07327 0.00058 0.00000 -0.00214 -0.00212 2.07115 A3 2.08107 0.00061 0.00000 -0.00131 -0.00128 2.07979 A4 2.06727 0.00094 0.00000 -0.00440 -0.00446 2.06282 A5 1.99586 0.00504 0.00000 -0.00851 -0.00841 1.98745 A6 2.21989 -0.00598 0.00000 0.01271 0.01260 2.23249 A7 2.07256 0.00082 0.00000 0.00039 0.00047 2.07303 A8 2.19388 -0.00576 0.00000 0.00270 0.00204 2.19592 A9 2.01662 0.00494 0.00000 -0.00327 -0.00275 2.01387 A10 2.12682 -0.00118 0.00000 0.00160 0.00148 2.12829 A11 2.06751 0.00061 0.00000 -0.00303 -0.00298 2.06453 A12 2.08881 0.00057 0.00000 0.00137 0.00141 2.09022 A13 2.08459 0.00030 0.00000 -0.00112 -0.00109 2.08351 A14 2.10139 -0.00014 0.00000 0.00222 0.00220 2.10359 A15 2.09720 -0.00016 0.00000 -0.00109 -0.00111 2.09609 A16 2.08618 0.00031 0.00000 -0.00005 -0.00001 2.08618 A17 2.10031 -0.00014 0.00000 0.00156 0.00153 2.10184 A18 2.09669 -0.00016 0.00000 -0.00150 -0.00153 2.09517 A19 2.09884 -0.00102 0.00000 0.00655 0.00519 2.10403 A20 2.11426 0.00015 0.00000 0.02081 0.01512 2.12938 A21 1.66153 0.00040 0.00000 -0.03780 -0.03827 1.62326 A22 2.06081 -0.00011 0.00000 -0.00816 -0.01104 2.04977 A23 1.62815 0.00420 0.00000 -0.00467 -0.00330 1.62485 A24 1.54848 0.00219 0.00000 -0.08911 -0.08868 1.45980 A25 2.01281 -0.00249 0.00000 -0.02165 -0.02185 1.99095 A26 2.03132 -0.00170 0.00000 -0.00794 -0.00856 2.02276 A27 1.91447 -0.00043 0.00000 0.04339 0.04286 1.95733 A28 2.01029 -0.00146 0.00000 -0.00457 -0.00496 2.00534 A29 1.72968 0.00484 0.00000 0.00758 0.00685 1.73653 A30 1.70584 0.00394 0.00000 -0.00185 -0.00047 1.70538 A31 1.41743 0.01166 0.00000 -0.03588 -0.03720 1.38023 A32 1.93995 -0.00085 0.00000 0.03263 0.03241 1.97237 A33 1.89343 -0.00185 0.00000 -0.01035 -0.01041 1.88301 A34 1.91802 -0.00156 0.00000 0.00403 0.00424 1.92226 A35 1.88493 -0.00184 0.00000 -0.01473 -0.01420 1.87073 A36 2.23633 -0.00066 0.00000 0.00609 0.00565 2.24198 D1 -0.00601 -0.00018 0.00000 -0.00413 -0.00363 -0.00964 D2 -3.12987 0.00015 0.00000 0.00695 0.00759 -3.12228 D3 -3.14149 -0.00007 0.00000 0.00071 0.00088 -3.14061 D4 0.01784 0.00026 0.00000 0.01179 0.01209 0.02993 D5 0.01089 0.00016 0.00000 0.00750 0.00745 0.01835 D6 -3.13101 0.00014 0.00000 0.00785 0.00768 -3.12333 D7 -3.13684 0.00005 0.00000 0.00263 0.00293 -3.13392 D8 0.00444 0.00003 0.00000 0.00299 0.00315 0.00759 D9 -0.00703 0.00003 0.00000 -0.00494 -0.00557 -0.01260 D10 -3.13044 0.00035 0.00000 0.00798 0.00672 -3.12372 D11 3.11428 -0.00021 0.00000 -0.01788 -0.01885 3.09543 D12 -0.00913 0.00011 0.00000 -0.00496 -0.00656 -0.01569 D13 1.04406 -0.00451 0.00000 -0.10536 -0.10580 0.93826 D14 -1.39041 0.00350 0.00000 -0.05858 -0.05965 -1.45006 D15 2.97807 -0.00019 0.00000 -0.08026 -0.08254 2.89553 D16 -2.07795 -0.00425 0.00000 -0.09290 -0.09304 -2.17098 D17 1.77076 0.00377 0.00000 -0.04612 -0.04688 1.72388 D18 -0.14394 0.00008 0.00000 -0.06780 -0.06977 -0.21372 D19 0.01564 0.00014 0.00000 0.01099 0.01136 0.02699 D20 -3.13636 0.00010 0.00000 0.00383 0.00387 -3.13250 D21 3.14086 -0.00026 0.00000 -0.00058 0.00037 3.14123 D22 -0.01114 -0.00029 0.00000 -0.00775 -0.00712 -0.01826 D23 1.80749 0.00467 0.00000 0.01833 0.01812 1.82561 D24 -1.48288 -0.00314 0.00000 0.17060 0.17109 -1.31179 D25 0.11671 -0.00032 0.00000 0.04535 0.04415 0.16086 D26 -1.31643 0.00502 0.00000 0.03086 0.03002 -1.28641 D27 1.67638 -0.00279 0.00000 0.18313 0.18298 1.85937 D28 -3.00721 0.00003 0.00000 0.05787 0.05605 -2.95116 D29 -0.01092 -0.00016 0.00000 -0.00774 -0.00765 -0.01857 D30 3.12888 -0.00010 0.00000 -0.00907 -0.00920 3.11968 D31 3.14120 -0.00013 0.00000 -0.00047 -0.00002 3.14117 D32 -0.00218 -0.00007 0.00000 -0.00179 -0.00158 -0.00376 D33 -0.00239 0.00002 0.00000 -0.00152 -0.00176 -0.00415 D34 3.13951 0.00004 0.00000 -0.00187 -0.00199 3.13752 D35 3.14099 -0.00004 0.00000 -0.00020 -0.00022 3.14077 D36 -0.00030 -0.00002 0.00000 -0.00056 -0.00045 -0.00074 D37 -0.13825 -0.00102 0.00000 -0.05702 -0.05655 -0.19479 D38 1.74711 0.00149 0.00000 -0.06669 -0.06745 1.67966 D39 -1.99074 -0.00273 0.00000 -0.03124 -0.03158 -2.02232 D40 -2.24653 -0.00062 0.00000 -0.05841 -0.05727 -2.30380 D41 -0.36118 0.00189 0.00000 -0.06809 -0.06818 -0.42935 D42 2.18416 -0.00233 0.00000 -0.03264 -0.03230 2.15185 D43 1.97629 -0.00066 0.00000 -0.04547 -0.04386 1.93243 D44 -2.42154 0.00186 0.00000 -0.05515 -0.05477 -2.47631 D45 0.12379 -0.00236 0.00000 -0.01970 -0.01889 0.10490 D46 0.14021 0.00114 0.00000 0.05934 0.05907 0.19928 D47 -1.76937 -0.00185 0.00000 0.03658 0.03681 -1.73256 D48 2.00222 0.00272 0.00000 0.03888 0.03896 2.04118 D49 2.25489 0.00063 0.00000 0.05617 0.05572 2.31061 D50 0.34531 -0.00236 0.00000 0.03341 0.03346 0.37877 D51 -2.16629 0.00221 0.00000 0.03570 0.03561 -2.13068 D52 -1.98328 0.00123 0.00000 0.05273 0.05206 -1.93122 D53 2.39033 -0.00175 0.00000 0.02997 0.02980 2.42013 D54 -0.12127 0.00282 0.00000 0.03227 0.03195 -0.08932 Item Value Threshold Converged? Maximum Force 0.053513 0.000450 NO RMS Force 0.007262 0.000300 NO Maximum Displacement 0.211637 0.001800 NO RMS Displacement 0.059151 0.001200 NO Predicted change in Energy= 9.485903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.926824 -1.338457 0.016356 2 6 0 0.738677 -0.567928 -0.086885 3 6 0 0.854908 0.840074 -0.095193 4 6 0 2.146820 1.420220 0.015208 5 6 0 3.293600 0.646161 0.098669 6 6 0 3.181530 -0.753379 0.096672 7 1 0 1.846192 -2.426310 0.022557 8 1 0 2.226584 2.508248 0.016643 9 1 0 4.273738 1.115130 0.162143 10 1 0 4.075138 -1.371691 0.157927 11 6 0 -0.233459 1.772035 -0.171711 12 1 0 -0.549129 2.310912 0.695403 13 1 0 -0.759834 1.953687 -1.082571 14 6 0 -0.486119 -1.370372 -0.134591 15 1 0 -0.587809 -2.077732 0.691513 16 1 0 -0.758725 -1.765833 -1.113991 17 16 0 -2.170346 -0.233894 0.182627 18 8 0 -2.599048 -0.360248 1.532354 19 8 0 -2.952944 -0.300921 -1.005056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419882 0.000000 3 C 2.430523 1.412816 0.000000 4 C 2.767435 2.438447 1.420491 0.000000 5 C 2.411133 2.834798 2.454059 1.386087 0.000000 6 C 1.386742 2.456749 2.826495 2.408691 1.404022 7 H 1.090855 2.166137 3.415520 3.858267 3.397185 8 H 3.858367 3.418691 2.162594 1.090949 2.147701 9 H 3.398433 3.923182 3.439517 2.153706 1.088407 10 H 2.153230 3.440631 3.914826 3.396108 2.164727 11 C 3.791748 2.535285 1.434904 2.413388 3.712256 12 H 4.461989 3.249330 2.181680 2.919613 4.230137 13 H 4.389075 3.097655 2.196005 3.152513 4.419873 14 C 2.417871 1.465032 2.585725 3.839559 4.290350 15 H 2.706611 2.155221 3.348721 4.491242 4.778744 16 H 2.944912 2.175347 3.229940 4.457378 4.869251 17 S 4.246706 2.940516 3.222228 4.626234 5.535003 18 O 4.872234 3.715572 4.002436 5.291036 6.147489 19 O 5.092337 3.813449 4.077922 5.478216 6.413617 6 7 8 9 10 6 C 0.000000 7 H 2.141803 0.000000 8 H 3.399491 4.949202 0.000000 9 H 2.165301 4.295843 2.480481 0.000000 10 H 1.088393 2.469564 4.300121 2.494742 0.000000 11 C 4.255807 4.689220 2.574743 4.567035 5.343752 12 H 4.864789 5.350847 2.864305 4.997430 5.935849 13 H 4.924750 5.215079 3.230248 5.252555 5.997827 14 C 3.726368 2.565030 4.735539 5.377919 4.570628 15 H 4.039265 2.548208 5.422866 5.840311 4.746186 16 H 4.244570 2.917801 5.334621 5.937520 5.013916 17 S 5.377716 4.578743 5.184582 6.583806 6.348328 18 O 5.969156 5.129158 5.814842 7.161662 6.888892 19 O 6.249023 5.348362 5.980202 7.456036 7.203681 11 12 13 14 15 11 C 0.000000 12 H 1.068608 0.000000 13 H 1.067583 1.825705 0.000000 14 C 3.152766 3.774217 3.467413 0.000000 15 H 3.961241 4.388817 4.407869 1.092313 0.000000 16 H 3.698690 4.465164 3.719653 1.090838 1.840201 17 S 2.810842 3.060608 2.894094 2.056412 2.482566 18 O 3.611991 3.469547 3.946497 2.874634 2.775221 19 O 3.519546 3.935931 3.146267 2.826068 3.410172 16 17 18 19 16 H 0.000000 17 S 2.453718 0.000000 18 O 3.516475 1.421799 0.000000 19 O 2.640536 1.423918 2.562656 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 1.825137 -1.435935 -0.061926 2 6 0 0.706581 -0.566149 -0.153409 3 6 0 0.937980 0.826571 -0.100164 4 6 0 2.270491 1.292823 0.057376 5 6 0 3.347956 0.423750 0.128223 6 6 0 3.121612 -0.960469 0.065113 7 1 0 1.655495 -2.512731 -0.103120 8 1 0 2.439123 2.369555 0.106190 9 1 0 4.361684 0.807013 0.228698 10 1 0 3.960046 -1.652602 0.115903 11 6 0 -0.068483 1.847756 -0.156374 12 1 0 -0.357079 2.375206 0.727047 13 1 0 -0.558931 2.109241 -1.067867 14 6 0 -0.578594 -1.261856 -0.256530 15 1 0 -0.755266 -1.991378 0.537027 16 1 0 -0.862047 -1.593243 -1.256413 17 16 0 -2.170294 -0.003716 0.078738 18 8 0 -2.636190 -0.148933 1.414165 19 8 0 -2.930610 0.042614 -1.124306 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2914394 0.5770312 0.5153443 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 330.1910659112 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.011728 -0.001700 0.006941 Ang= -1.57 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) = 0.511377332567E-01 A.U. after 19 cycles NFock= 18 Conv=0.72D-08 -V/T= 1.0015 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 0.001204321 -0.000096193 0.001952906 2 6 0.002601822 -0.005929206 -0.001739080 3 6 0.003357161 0.005608089 -0.001121060 4 6 0.001856879 -0.000045372 0.002465218 5 6 -0.000888758 0.000880958 -0.000095498 6 6 -0.000819233 -0.000585925 0.000030614 7 1 0.000033546 0.000071565 -0.000086467 8 1 -0.000008790 -0.000061790 0.000010221 9 1 0.000035534 0.000003734 -0.000087815 10 1 0.000040080 -0.000015081 -0.000139252 11 6 -0.046234433 -0.046267120 0.008698044 12 1 0.006025244 0.008267943 -0.000731476 13 1 0.002106477 0.002617371 -0.002914507 14 6 -0.046484662 0.032860170 0.008677046 15 1 0.004586157 -0.005921126 -0.003043992 16 1 0.004096385 -0.003395573 -0.000841280 17 16 0.074853741 0.012975481 -0.012438699 18 8 -0.002695802 -0.000743418 0.000358886 19 8 -0.003665671 -0.000224506 0.001046193 ------------------------------------------------------------------- Cartesian Forces: Max 0.074853741 RMS 0.015640844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044892157 RMS 0.006081892 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 --- -0.03267 -0.00052 0.00452 0.01091 0.01195 Eigenvalues --- 0.01217 0.01396 0.01542 0.01858 0.02305 Eigenvalues --- 0.02443 0.02691 0.02767 0.02953 0.03316 Eigenvalues --- 0.03547 0.03653 0.04051 0.04936 0.05271 Eigenvalues --- 0.05660 0.06051 0.06270 0.07245 0.08853 Eigenvalues --- 0.10913 0.11198 0.11234 0.11911 0.13738 Eigenvalues --- 0.15120 0.15464 0.16466 0.23086 0.25581 Eigenvalues --- 0.25702 0.26211 0.26497 0.27033 0.27163 Eigenvalues --- 0.27792 0.28135 0.39167 0.39420 0.46818 Eigenvalues --- 0.49370 0.51370 0.52578 0.53429 0.53973 Eigenvalues --- 0.68290 Eigenvectors required to have negative eigenvalues: R15 R18 D27 D24 A31 1 0.76198 0.36640 0.24419 0.23886 -0.15851 A24 D14 D17 D41 D38 1 -0.14639 -0.11344 -0.10737 -0.09528 -0.09297 RFO step: Lambda0=4.088956188D-02 Lambda=-2.74280533D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.07358980 RMS(Int)= 0.00549669 Iteration 2 RMS(Cart)= 0.00563720 RMS(Int)= 0.00109258 Iteration 3 RMS(Cart)= 0.00004626 RMS(Int)= 0.00109164 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00109164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68319 0.00029 0.00000 0.01164 0.01155 2.69474 R2 2.62056 -0.00038 0.00000 -0.00971 -0.00961 2.61095 R3 2.06142 -0.00007 0.00000 0.00040 0.00040 2.06181 R4 2.66983 -0.00048 0.00000 -0.00010 0.00007 2.66990 R5 2.76851 -0.00095 0.00000 -0.00654 -0.00597 2.76254 R6 2.68434 0.00083 0.00000 0.01382 0.01370 2.69804 R7 2.71158 -0.00001 0.00000 -0.01668 -0.01679 2.69478 R8 2.61933 -0.00063 0.00000 -0.01102 -0.01092 2.60840 R9 2.06160 -0.00006 0.00000 0.00025 0.00025 2.06185 R10 2.65322 0.00119 0.00000 0.01029 0.01050 2.66371 R11 2.05679 0.00003 0.00000 0.00015 0.00015 2.05694 R12 2.05676 0.00003 0.00000 0.00023 0.00023 2.05700 R13 2.01938 0.00180 0.00000 0.00481 0.00481 2.02419 R14 2.01744 0.00189 0.00000 0.00454 0.00454 2.02198 R15 5.31172 -0.04489 0.00000 0.24088 0.24009 5.55181 R16 2.06417 0.00111 0.00000 0.00781 0.00781 2.07198 R17 2.06139 0.00096 0.00000 0.00516 0.00516 2.06654 R18 3.88606 -0.03945 0.00000 -0.05354 -0.05297 3.83308 R19 2.68681 0.00122 0.00000 0.00133 0.00133 2.68815 R20 2.69082 0.00115 0.00000 0.00373 0.00373 2.69455 A1 2.13220 -0.00102 0.00000 0.00311 0.00290 2.13510 A2 2.07115 0.00053 0.00000 -0.00397 -0.00388 2.06727 A3 2.07979 0.00049 0.00000 0.00079 0.00089 2.08068 A4 2.06282 0.00072 0.00000 -0.00418 -0.00414 2.05868 A5 1.98745 0.00439 0.00000 -0.00369 -0.00313 1.98433 A6 2.23249 -0.00512 0.00000 0.00735 0.00658 2.23907 A7 2.07303 0.00038 0.00000 -0.00093 -0.00072 2.07231 A8 2.19592 -0.00430 0.00000 0.00234 0.00073 2.19665 A9 2.01387 0.00391 0.00000 -0.00186 -0.00057 2.01330 A10 2.12829 -0.00094 0.00000 0.00158 0.00127 2.12956 A11 2.06453 0.00046 0.00000 -0.00536 -0.00521 2.05932 A12 2.09022 0.00048 0.00000 0.00361 0.00372 2.09395 A13 2.08351 0.00043 0.00000 -0.00050 -0.00043 2.08308 A14 2.10359 -0.00020 0.00000 0.00436 0.00432 2.10791 A15 2.09609 -0.00022 0.00000 -0.00387 -0.00390 2.09219 A16 2.08618 0.00043 0.00000 0.00049 0.00056 2.08673 A17 2.10184 -0.00021 0.00000 0.00356 0.00352 2.10537 A18 2.09517 -0.00022 0.00000 -0.00405 -0.00408 2.09109 A19 2.10403 -0.00102 0.00000 0.00064 0.00117 2.10520 A20 2.12938 0.00054 0.00000 0.01717 0.01069 2.14008 A21 1.62326 0.00046 0.00000 -0.03427 -0.03500 1.58826 A22 2.04977 0.00050 0.00000 -0.01820 -0.01735 2.03242 A23 1.62485 0.00534 0.00000 0.05255 0.05398 1.67883 A24 1.45980 0.00193 0.00000 -0.11116 -0.11063 1.34917 A25 1.99095 -0.00246 0.00000 -0.02158 -0.02145 1.96950 A26 2.02276 -0.00160 0.00000 -0.00295 -0.00342 2.01934 A27 1.95733 -0.00069 0.00000 0.03894 0.03744 1.99477 A28 2.00534 -0.00176 0.00000 -0.01053 -0.01093 1.99441 A29 1.73653 0.00491 0.00000 0.01059 0.00979 1.74632 A30 1.70538 0.00383 0.00000 -0.00283 -0.00096 1.70442 A31 1.38023 0.00936 0.00000 -0.04459 -0.04631 1.33392 A32 1.97237 -0.00008 0.00000 0.05357 0.05319 2.02556 A33 1.88301 -0.00150 0.00000 -0.02129 -0.02140 1.86161 A34 1.92226 -0.00109 0.00000 0.00868 0.00928 1.93154 A35 1.87073 -0.00121 0.00000 -0.01733 -0.01686 1.85386 A36 2.24198 -0.00113 0.00000 -0.00055 -0.00118 2.24079 D1 -0.00964 -0.00027 0.00000 -0.00760 -0.00696 -0.01660 D2 -3.12228 0.00016 0.00000 0.00965 0.01060 -3.11168 D3 -3.14061 -0.00009 0.00000 0.00040 0.00058 -3.14003 D4 0.02993 0.00034 0.00000 0.01766 0.01814 0.04807 D5 0.01835 0.00022 0.00000 0.01169 0.01167 0.03001 D6 -3.12333 0.00021 0.00000 0.01259 0.01237 -3.11096 D7 -3.13392 0.00004 0.00000 0.00362 0.00405 -3.12987 D8 0.00759 0.00004 0.00000 0.00452 0.00475 0.01234 D9 -0.01260 0.00007 0.00000 -0.00588 -0.00672 -0.01932 D10 -3.12372 0.00047 0.00000 0.01287 0.01119 -3.11253 D11 3.09543 -0.00023 0.00000 -0.02614 -0.02743 3.06800 D12 -0.01569 0.00016 0.00000 -0.00739 -0.00952 -0.02521 D13 0.93826 -0.00478 0.00000 -0.14496 -0.14561 0.79265 D14 -1.45006 0.00284 0.00000 -0.09891 -0.10032 -1.55038 D15 2.89553 -0.00057 0.00000 -0.11980 -0.12271 2.77282 D16 -2.17098 -0.00444 0.00000 -0.12542 -0.12560 -2.29659 D17 1.72388 0.00318 0.00000 -0.07937 -0.08032 1.64356 D18 -0.21372 -0.00023 0.00000 -0.10026 -0.10270 -0.31642 D19 0.02699 0.00017 0.00000 0.01582 0.01632 0.04331 D20 -3.13250 0.00012 0.00000 0.00516 0.00524 -3.12726 D21 3.14123 -0.00032 0.00000 -0.00094 0.00028 3.14151 D22 -0.01826 -0.00037 0.00000 -0.01160 -0.01080 -0.02906 D23 1.82561 0.00620 0.00000 0.10393 0.10366 1.92928 D24 -1.31179 -0.00275 0.00000 0.21565 0.21593 -1.09586 D25 0.16086 -0.00019 0.00000 0.06306 0.06155 0.22242 D26 -1.28641 0.00663 0.00000 0.12211 0.12105 -1.16537 D27 1.85937 -0.00232 0.00000 0.23383 0.23331 2.09268 D28 -2.95116 0.00024 0.00000 0.08124 0.07894 -2.87222 D29 -0.01857 -0.00023 0.00000 -0.01195 -0.01185 -0.03042 D30 3.11968 -0.00015 0.00000 -0.01374 -0.01393 3.10575 D31 3.14117 -0.00017 0.00000 -0.00105 -0.00047 3.14071 D32 -0.00376 -0.00009 0.00000 -0.00283 -0.00254 -0.00630 D33 -0.00415 0.00003 0.00000 -0.00181 -0.00214 -0.00629 D34 3.13752 0.00004 0.00000 -0.00270 -0.00284 3.13468 D35 3.14077 -0.00004 0.00000 -0.00005 -0.00010 3.14067 D36 -0.00074 -0.00004 0.00000 -0.00094 -0.00080 -0.00154 D37 -0.19479 -0.00139 0.00000 -0.08040 -0.07974 -0.27454 D38 1.67966 0.00103 0.00000 -0.09180 -0.09319 1.58647 D39 -2.02232 -0.00293 0.00000 -0.05190 -0.05269 -2.07501 D40 -2.30380 -0.00091 0.00000 -0.08272 -0.08171 -2.38551 D41 -0.42935 0.00151 0.00000 -0.09413 -0.09515 -0.52450 D42 2.15185 -0.00245 0.00000 -0.05422 -0.05465 2.09720 D43 1.93243 -0.00090 0.00000 -0.05891 -0.05537 1.87706 D44 -2.47631 0.00152 0.00000 -0.07031 -0.06881 -2.54512 D45 0.10490 -0.00244 0.00000 -0.03041 -0.02832 0.07658 D46 0.19928 0.00154 0.00000 0.08487 0.08447 0.28375 D47 -1.73256 -0.00144 0.00000 0.04252 0.04284 -1.68972 D48 2.04118 0.00260 0.00000 0.05251 0.05262 2.09380 D49 2.31061 0.00119 0.00000 0.08292 0.08218 2.39279 D50 0.37877 -0.00179 0.00000 0.04056 0.04055 0.41932 D51 -2.13068 0.00225 0.00000 0.05056 0.05033 -2.08035 D52 -1.93122 0.00151 0.00000 0.07373 0.07287 -1.85835 D53 2.42013 -0.00147 0.00000 0.03138 0.03124 2.45137 D54 -0.08932 0.00257 0.00000 0.04138 0.04102 -0.04830 Item Value Threshold Converged? Maximum Force 0.044892 0.000450 NO RMS Force 0.006082 0.000300 NO Maximum Displacement 0.244721 0.001800 NO RMS Displacement 0.076971 0.001200 NO Predicted change in Energy= 5.168961D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.907625 -1.325766 0.025449 2 6 0 0.728557 -0.538527 -0.127902 3 6 0 0.868001 0.867361 -0.141283 4 6 0 2.170155 1.429558 0.022335 5 6 0 3.297434 0.642060 0.142086 6 6 0 3.163447 -0.761131 0.139772 7 1 0 1.809384 -2.412353 0.035390 8 1 0 2.262034 2.516765 0.023767 9 1 0 4.284278 1.092304 0.232750 10 1 0 4.048071 -1.389345 0.227270 11 6 0 -0.195298 1.811264 -0.250677 12 1 0 -0.463036 2.430326 0.581459 13 1 0 -0.828348 1.869730 -1.111313 14 6 0 -0.500481 -1.327532 -0.191238 15 1 0 -0.543995 -2.109984 0.575620 16 1 0 -0.800258 -1.659104 -1.189277 17 16 0 -2.182572 -0.290065 0.265440 18 8 0 -2.541442 -0.489749 1.627372 19 8 0 -3.016960 -0.356111 -0.888945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425996 0.000000 3 C 2.432781 1.412850 0.000000 4 C 2.767805 2.444205 1.427741 0.000000 5 C 2.411952 2.840037 2.456258 1.380308 0.000000 6 C 1.381655 2.459653 2.828436 2.408223 1.409575 7 H 1.091064 2.169349 3.416715 3.858835 3.399282 8 H 3.858841 3.421896 2.165896 1.091083 2.144894 9 H 3.396839 3.928464 3.444045 2.151169 1.088485 10 H 2.150880 3.445172 3.916810 3.393343 2.167329 11 C 3.786752 2.527865 1.426017 2.411556 3.704116 12 H 4.476316 3.276763 2.176436 2.871908 4.187133 13 H 4.357633 3.031625 2.196201 3.235727 4.483331 14 C 2.417836 1.461873 2.587043 3.844406 4.291218 15 H 2.632133 2.140983 3.372279 4.494563 4.745343 16 H 2.986520 2.172437 3.203811 4.453223 4.884564 17 S 4.226107 2.948070 3.288016 4.686410 5.560084 18 O 4.802007 3.711638 4.073596 5.334701 6.130215 19 O 5.101753 3.826403 4.141111 5.561044 6.475411 6 7 8 9 10 6 C 0.000000 7 H 2.137970 0.000000 8 H 3.401559 4.949872 0.000000 9 H 2.167978 4.294959 2.482384 0.000000 10 H 1.088516 2.468822 4.299888 2.492870 0.000000 11 C 4.248627 4.683965 2.571290 4.562587 5.336526 12 H 4.850966 5.377139 2.782895 4.944582 5.921606 13 H 4.941767 5.158371 3.355223 5.343204 6.016047 14 C 3.722196 2.561967 4.738812 5.378595 4.568183 15 H 3.969193 2.433448 5.439224 5.803829 4.661302 16 H 4.275942 2.979501 5.318552 5.953563 5.058227 17 S 5.368204 4.526891 5.262245 6.613029 6.326988 18 O 5.901894 5.016024 5.889317 7.144110 6.796413 19 O 6.278513 5.326925 6.079000 7.527561 7.226906 11 12 13 14 15 11 C 0.000000 12 H 1.071154 0.000000 13 H 1.069984 1.820220 0.000000 14 C 3.154157 3.836659 3.343129 0.000000 15 H 4.022505 4.541036 4.331827 1.096447 0.000000 16 H 3.645601 4.469079 3.529807 1.093567 1.839517 17 S 2.937893 3.233758 2.897254 2.028379 2.468452 18 O 3.784986 3.733703 4.000278 2.859150 2.778693 19 O 3.614786 4.055718 3.129511 2.786238 3.366984 16 17 18 19 16 H 0.000000 17 S 2.429251 0.000000 18 O 3.511783 1.422505 0.000000 19 O 2.588776 1.425893 2.564338 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 1.779524 -1.442095 -0.109747 2 6 0 0.693575 -0.525565 -0.228695 3 6 0 0.978111 0.854806 -0.129896 4 6 0 2.325761 1.262629 0.106672 5 6 0 3.361237 0.353816 0.190920 6 6 0 3.082891 -1.023285 0.076811 7 1 0 1.569101 -2.509937 -0.186289 8 1 0 2.529571 2.330907 0.194451 9 1 0 4.386094 0.689352 0.338852 10 1 0 3.894616 -1.746130 0.135676 11 6 0 0.022105 1.911185 -0.190230 12 1 0 -0.205769 2.491191 0.680997 13 1 0 -0.574539 2.100225 -1.058070 14 6 0 -0.607963 -1.173495 -0.381202 15 1 0 -0.755944 -2.002036 0.321520 16 1 0 -0.909395 -1.396139 -1.408557 17 16 0 -2.186986 -0.001282 0.115712 18 8 0 -2.606595 -0.263082 1.449469 19 8 0 -2.987580 0.107471 -1.059189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2599538 0.5723037 0.5118164 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 329.6806614218 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 -0.019491 -0.002191 0.006493 Ang= -2.37 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) = 0.559434278754E-01 A.U. after 20 cycles NFock= 19 Conv=0.27D-08 -V/T= 1.0016 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 0.003204361 -0.000485917 0.003664360 2 6 -0.001179029 -0.008525882 -0.003215660 3 6 -0.002685296 0.010466218 -0.002439339 4 6 0.004782621 0.000121687 0.004506857 5 6 -0.001816986 0.003397020 -0.000271503 6 6 -0.001947519 -0.002667004 -0.000012729 7 1 0.000022435 0.000054379 -0.000113548 8 1 -0.000031159 -0.000044162 0.000020638 9 1 0.000063350 -0.000019362 -0.000112172 10 1 0.000086074 -0.000006791 -0.000219812 11 6 -0.035243884 -0.041422894 0.011104514 12 1 0.007923150 0.009645292 -0.003581892 13 1 0.001100960 0.000392269 -0.002030139 14 6 -0.031525970 0.024289410 0.009207975 15 1 0.003524190 -0.005694713 -0.004456088 16 1 0.002438000 -0.001360135 -0.000854778 17 16 0.056588439 0.012735621 -0.013044602 18 8 -0.001853180 -0.000917727 0.000543368 19 8 -0.003450557 0.000042692 0.001304549 ------------------------------------------------------------------- Cartesian Forces: Max 0.056588439 RMS 0.012460649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034911770 RMS 0.004790704 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 --- -0.03591 -0.00179 0.00450 0.01061 0.01185 Eigenvalues --- 0.01216 0.01394 0.01740 0.01866 0.02304 Eigenvalues --- 0.02439 0.02689 0.02767 0.02953 0.03288 Eigenvalues --- 0.03529 0.03678 0.04009 0.04863 0.05177 Eigenvalues --- 0.05632 0.05999 0.06244 0.07219 0.08841 Eigenvalues --- 0.10912 0.11193 0.11225 0.11755 0.13515 Eigenvalues --- 0.15115 0.15461 0.16444 0.23037 0.25580 Eigenvalues --- 0.25699 0.26207 0.26495 0.27027 0.27152 Eigenvalues --- 0.27791 0.28135 0.38971 0.39250 0.46700 Eigenvalues --- 0.49370 0.51368 0.52534 0.53419 0.53969 Eigenvalues --- 0.68254 Eigenvectors required to have negative eigenvalues: R15 R18 D27 D24 A31 1 -0.72841 -0.38092 -0.26096 -0.25650 0.15580 A24 D14 D17 D41 D38 1 0.15549 0.13483 0.12774 0.10220 0.10104 RFO step: Lambda0=2.436798686D-02 Lambda=-2.87294227D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.718 Iteration 1 RMS(Cart)= 0.09620207 RMS(Int)= 0.01383595 Iteration 2 RMS(Cart)= 0.01488367 RMS(Int)= 0.00170405 Iteration 3 RMS(Cart)= 0.00033824 RMS(Int)= 0.00167027 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00167027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69474 0.00182 0.00000 0.02550 0.02530 2.72004 R2 2.61095 -0.00132 0.00000 -0.02301 -0.02282 2.58813 R3 2.06181 -0.00006 0.00000 0.00047 0.00047 2.06229 R4 2.66990 0.00272 0.00000 0.00526 0.00498 2.67488 R5 2.76254 -0.00330 0.00000 -0.02897 -0.02860 2.73394 R6 2.69804 0.00313 0.00000 0.03415 0.03394 2.73198 R7 2.69478 -0.00480 0.00000 -0.04144 -0.04162 2.65316 R8 2.60840 -0.00195 0.00000 -0.02654 -0.02632 2.58209 R9 2.06185 -0.00005 0.00000 0.00008 0.00008 2.06192 R10 2.66371 0.00298 0.00000 0.02712 0.02755 2.69126 R11 2.05694 0.00004 0.00000 0.00048 0.00048 2.05742 R12 2.05700 0.00006 0.00000 0.00046 0.00046 2.05745 R13 2.02419 0.00081 0.00000 0.00934 0.00934 2.03352 R14 2.02198 0.00100 0.00000 0.01014 0.01014 2.03212 R15 5.55181 -0.03491 0.00000 0.14498 0.14429 5.69610 R16 2.07198 0.00081 0.00000 0.00708 0.00708 2.07906 R17 2.06654 0.00052 0.00000 0.00258 0.00258 2.06913 R18 3.83308 -0.02840 0.00000 0.00079 0.00157 3.83465 R19 2.68815 0.00112 0.00000 0.00227 0.00227 2.69042 R20 2.69455 0.00096 0.00000 0.00570 0.00570 2.70025 A1 2.13510 -0.00081 0.00000 0.00250 0.00196 2.13706 A2 2.06727 0.00041 0.00000 -0.00943 -0.00921 2.05806 A3 2.08068 0.00040 0.00000 0.00673 0.00698 2.08766 A4 2.05868 0.00027 0.00000 -0.00337 -0.00305 2.05562 A5 1.98433 0.00376 0.00000 0.00960 0.01132 1.99565 A6 2.23907 -0.00405 0.00000 -0.00754 -0.00999 2.22907 A7 2.07231 -0.00032 0.00000 -0.00602 -0.00564 2.06668 A8 2.19665 -0.00239 0.00000 0.00231 -0.00084 2.19581 A9 2.01330 0.00269 0.00000 0.00269 0.00521 2.01851 A10 2.12956 -0.00072 0.00000 0.00220 0.00159 2.13115 A11 2.05932 0.00033 0.00000 -0.01141 -0.01114 2.04818 A12 2.09395 0.00039 0.00000 0.00889 0.00913 2.10308 A13 2.08308 0.00076 0.00000 0.00171 0.00182 2.08490 A14 2.10791 -0.00034 0.00000 0.00919 0.00913 2.11704 A15 2.09219 -0.00042 0.00000 -0.01090 -0.01096 2.08123 A16 2.08673 0.00080 0.00000 0.00208 0.00215 2.08889 A17 2.10537 -0.00037 0.00000 0.00831 0.00828 2.11364 A18 2.09109 -0.00044 0.00000 -0.01040 -0.01043 2.08065 A19 2.10520 -0.00107 0.00000 -0.00198 -0.00257 2.10263 A20 2.14008 0.00098 0.00000 0.01777 0.01029 2.15037 A21 1.58826 0.00042 0.00000 -0.02393 -0.02516 1.56310 A22 2.03242 0.00095 0.00000 -0.01828 -0.01067 2.02175 A23 1.67883 0.00660 0.00000 0.14748 0.14825 1.82707 A24 1.34917 0.00103 0.00000 -0.13940 -0.13732 1.21185 A25 1.96950 -0.00182 0.00000 -0.00887 -0.00790 1.96160 A26 2.01934 -0.00083 0.00000 0.01978 0.02000 2.03934 A27 1.99477 -0.00131 0.00000 0.01495 0.01168 2.00645 A28 1.99441 -0.00185 0.00000 -0.01751 -0.01777 1.97664 A29 1.74632 0.00434 0.00000 0.01113 0.01105 1.75737 A30 1.70442 0.00285 0.00000 -0.02038 -0.01829 1.68613 A31 1.33392 0.00667 0.00000 -0.04659 -0.04943 1.28449 A32 2.02556 0.00065 0.00000 0.07957 0.07917 2.10472 A33 1.86161 -0.00133 0.00000 -0.04204 -0.04203 1.81958 A34 1.93154 -0.00069 0.00000 0.01585 0.01750 1.94904 A35 1.85386 -0.00067 0.00000 -0.02309 -0.02338 1.83048 A36 2.24079 -0.00122 0.00000 -0.00696 -0.00769 2.23310 D1 -0.01660 -0.00040 0.00000 -0.01555 -0.01505 -0.03165 D2 -3.11168 0.00015 0.00000 0.01189 0.01311 -3.09856 D3 -3.14003 -0.00013 0.00000 -0.00244 -0.00243 3.14073 D4 0.04807 0.00042 0.00000 0.02500 0.02574 0.07381 D5 0.03001 0.00029 0.00000 0.01729 0.01740 0.04742 D6 -3.11096 0.00032 0.00000 0.01938 0.01925 -3.09171 D7 -3.12987 0.00002 0.00000 0.00391 0.00440 -3.12547 D8 0.01234 0.00005 0.00000 0.00601 0.00625 0.01859 D9 -0.01932 0.00018 0.00000 -0.00193 -0.00269 -0.02202 D10 -3.11253 0.00064 0.00000 0.02459 0.02320 -3.08933 D11 3.06800 -0.00019 0.00000 -0.03341 -0.03446 3.03354 D12 -0.02521 0.00026 0.00000 -0.00688 -0.00857 -0.03377 D13 0.79265 -0.00476 0.00000 -0.19205 -0.19262 0.60004 D14 -1.55038 0.00092 0.00000 -0.17652 -0.17786 -1.72824 D15 2.77282 -0.00131 0.00000 -0.17403 -0.17616 2.59666 D16 -2.29659 -0.00432 0.00000 -0.16138 -0.16142 -2.45801 D17 1.64356 0.00137 0.00000 -0.14585 -0.14666 1.49690 D18 -0.31642 -0.00087 0.00000 -0.14336 -0.14497 -0.46139 D19 0.04331 0.00015 0.00000 0.01836 0.01889 0.06220 D20 -3.12726 0.00010 0.00000 0.00542 0.00562 -3.12164 D21 3.14151 -0.00039 0.00000 -0.00541 -0.00453 3.13698 D22 -0.02906 -0.00044 0.00000 -0.01835 -0.01780 -0.04686 D23 1.92928 0.00803 0.00000 0.24450 0.24343 2.17271 D24 -1.09586 -0.00118 0.00000 0.27214 0.27203 -0.82383 D25 0.22242 0.00018 0.00000 0.08706 0.08570 0.30812 D26 -1.16537 0.00854 0.00000 0.27045 0.26895 -0.89641 D27 2.09268 -0.00067 0.00000 0.29809 0.29756 2.39024 D28 -2.87222 0.00069 0.00000 0.11301 0.11122 -2.76100 D29 -0.03042 -0.00030 0.00000 -0.01723 -0.01725 -0.04767 D30 3.10575 -0.00019 0.00000 -0.01816 -0.01839 3.08736 D31 3.14071 -0.00024 0.00000 -0.00371 -0.00324 3.13747 D32 -0.00630 -0.00013 0.00000 -0.00464 -0.00438 -0.01068 D33 -0.00629 0.00006 0.00000 -0.00065 -0.00096 -0.00726 D34 3.13468 0.00004 0.00000 -0.00272 -0.00277 3.13192 D35 3.14067 -0.00004 0.00000 0.00021 0.00009 3.14076 D36 -0.00154 -0.00007 0.00000 -0.00186 -0.00171 -0.00325 D37 -0.27454 -0.00187 0.00000 -0.11162 -0.11093 -0.38547 D38 1.58647 0.00022 0.00000 -0.12274 -0.12448 1.46199 D39 -2.07501 -0.00307 0.00000 -0.08296 -0.08403 -2.15904 D40 -2.38551 -0.00142 0.00000 -0.11894 -0.12023 -2.50574 D41 -0.52450 0.00067 0.00000 -0.13006 -0.13378 -0.65828 D42 2.09720 -0.00261 0.00000 -0.09028 -0.09332 2.00388 D43 1.87706 -0.00110 0.00000 -0.06939 -0.06333 1.81373 D44 -2.54512 0.00099 0.00000 -0.08052 -0.07687 -2.62199 D45 0.07658 -0.00229 0.00000 -0.04074 -0.03642 0.04016 D46 0.28375 0.00197 0.00000 0.11940 0.11854 0.40229 D47 -1.68972 -0.00085 0.00000 0.04990 0.05010 -1.63961 D48 2.09380 0.00229 0.00000 0.06788 0.06777 2.16157 D49 2.39279 0.00191 0.00000 0.12293 0.12186 2.51465 D50 0.41932 -0.00091 0.00000 0.05343 0.05342 0.47274 D51 -2.08035 0.00223 0.00000 0.07141 0.07109 -2.00926 D52 -1.85835 0.00176 0.00000 0.10192 0.10104 -1.75731 D53 2.45137 -0.00105 0.00000 0.03242 0.03260 2.48396 D54 -0.04830 0.00209 0.00000 0.05040 0.05026 0.00196 Item Value Threshold Converged? Maximum Force 0.034912 0.000450 NO RMS Force 0.004791 0.000300 NO Maximum Displacement 0.375577 0.001800 NO RMS Displacement 0.105049 0.001200 NO Predicted change in Energy=-6.887381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.898489 -1.323742 0.040170 2 6 0 0.720585 -0.528443 -0.187580 3 6 0 0.868037 0.879250 -0.203826 4 6 0 2.180501 1.436218 0.035512 5 6 0 3.284115 0.648340 0.203694 6 6 0 3.140005 -0.768502 0.201703 7 1 0 1.787272 -2.409287 0.053976 8 1 0 2.270808 2.523596 0.038056 9 1 0 4.274253 1.082102 0.333432 10 1 0 4.023278 -1.392632 0.326936 11 6 0 -0.170595 1.812383 -0.351140 12 1 0 -0.317715 2.585556 0.382713 13 1 0 -0.932339 1.731483 -1.105845 14 6 0 -0.505576 -1.290997 -0.277580 15 1 0 -0.502863 -2.168771 0.385688 16 1 0 -0.878777 -1.510304 -1.283317 17 16 0 -2.164446 -0.326084 0.381805 18 8 0 -2.438384 -0.624126 1.746750 19 8 0 -3.070050 -0.356339 -0.723072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439384 0.000000 3 C 2.444287 1.415488 0.000000 4 C 2.774335 2.457848 1.445703 0.000000 5 C 2.415741 2.847736 2.461062 1.366383 0.000000 6 C 1.369579 2.462268 2.835732 2.410199 1.424153 7 H 1.091315 2.175717 3.424315 3.865602 3.407644 8 H 3.865311 3.430603 2.174889 1.091124 2.137946 9 H 3.393869 3.936225 3.454288 2.144284 1.088740 10 H 2.145160 3.452439 3.924118 3.388680 2.174194 11 C 3.777500 2.510064 1.403993 2.412188 3.687528 12 H 4.506829 3.331710 2.159054 2.771752 4.093658 13 H 4.319876 2.946630 2.186616 3.328610 4.546050 14 C 2.425193 1.446740 2.569479 3.840669 4.284204 15 H 2.569036 2.125121 3.393719 4.507662 4.723393 16 H 3.082146 2.173166 3.150656 4.447526 4.919412 17 S 4.197556 2.947635 3.315380 4.701510 5.537873 18 O 4.712785 3.705384 4.122779 5.339237 6.061946 19 O 5.119060 3.832138 4.159906 5.599731 6.499514 6 7 8 9 10 6 C 0.000000 7 H 2.131639 0.000000 8 H 3.408840 4.956550 0.000000 9 H 2.174536 4.295692 2.485748 0.000000 10 H 1.088758 2.471400 4.300168 2.487437 0.000000 11 C 4.233990 4.671173 2.572498 4.556163 5.321699 12 H 4.820612 5.430239 2.612102 4.832078 5.888405 13 H 4.954148 5.087971 3.492291 5.440754 6.030845 14 C 3.713889 2.572480 4.728535 5.371378 4.570152 15 H 3.907056 2.326499 5.461905 5.778559 4.592580 16 H 4.348122 3.115179 5.285665 5.990673 5.161095 17 S 5.325915 4.479206 5.283021 6.591068 6.279209 18 O 5.790202 4.889627 5.916441 7.068818 6.660297 19 O 6.292047 5.330288 6.115398 7.558048 7.245117 11 12 13 14 15 11 C 0.000000 12 H 1.076095 0.000000 13 H 1.075350 1.822911 0.000000 14 C 3.122273 3.936869 3.162836 0.000000 15 H 4.062377 4.757932 4.197750 1.100191 0.000000 16 H 3.522886 4.457187 3.247084 1.094935 1.833158 17 S 3.014248 3.447907 2.822193 2.029211 2.481204 18 O 3.934538 4.081654 3.994291 2.877217 2.825714 19 O 3.639852 4.177661 3.012528 2.765605 3.332373 16 17 18 19 16 H 0.000000 17 S 2.414116 0.000000 18 O 3.521220 1.423709 0.000000 19 O 2.539131 1.428910 2.563343 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 1.744822 -1.445813 -0.178420 2 6 0 0.681037 -0.489159 -0.336548 3 6 0 0.995155 0.880648 -0.167542 4 6 0 2.352445 1.237373 0.179688 5 6 0 3.346084 0.304577 0.277544 6 6 0 3.035010 -1.072391 0.089383 7 1 0 1.505004 -2.502608 -0.307409 8 1 0 2.571010 2.296527 0.324507 9 1 0 4.373923 0.593362 0.490864 10 1 0 3.831448 -1.811444 0.159241 11 6 0 0.082287 1.945853 -0.224154 12 1 0 -0.004647 2.634332 0.598293 13 1 0 -0.649177 2.053743 -1.004986 14 6 0 -0.621730 -1.077459 -0.559618 15 1 0 -0.752898 -2.024227 -0.014783 16 1 0 -0.973003 -1.122695 -1.595689 17 16 0 -2.182107 -0.004369 0.169352 18 8 0 -2.550222 -0.433142 1.476101 19 8 0 -3.034604 0.214534 -0.956309 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2146627 0.5739448 0.5137713 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 329.5715443710 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999582 -0.028440 -0.002884 0.004266 Ang= -3.31 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) = 0.487302028911E-01 A.U. after 19 cycles NFock= 18 Conv=0.40D-08 -V/T= 1.0014 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 0.003849746 -0.001339142 0.005779633 2 6 -0.008170314 -0.016529305 -0.004420391 3 6 -0.008554048 0.020076602 -0.004348431 4 6 0.005601295 0.001118274 0.005902514 5 6 -0.001192846 0.004752702 -0.000320329 6 6 -0.001927517 -0.004168541 -0.000029521 7 1 -0.000142070 0.000015812 -0.000095520 8 1 -0.000057845 -0.000012327 0.000036381 9 1 0.000124925 -0.000113445 0.000026487 10 1 0.000189816 0.000064829 -0.000201386 11 6 -0.019192099 -0.033336010 0.012548785 12 1 0.007425758 0.009062766 -0.008534087 13 1 -0.000181162 -0.001257179 0.000952873 14 6 -0.007184607 0.013547256 0.006331767 15 1 0.001526454 -0.004614121 -0.005858067 16 1 -0.000473498 0.002188244 -0.000230615 17 16 0.031261442 0.011086047 -0.009536255 18 8 -0.000253652 -0.001099770 0.000597251 19 8 -0.002649777 0.000557309 0.001398912 ------------------------------------------------------------------- Cartesian Forces: Max 0.033336010 RMS 0.008793439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022392112 RMS 0.003600712 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 --- -0.04035 -0.00090 0.00464 0.01061 0.01188 Eigenvalues --- 0.01216 0.01391 0.01838 0.02013 0.02302 Eigenvalues --- 0.02452 0.02688 0.02766 0.02952 0.03254 Eigenvalues --- 0.03511 0.03718 0.03956 0.04778 0.05163 Eigenvalues --- 0.05593 0.05954 0.06218 0.07191 0.08826 Eigenvalues --- 0.10912 0.11180 0.11205 0.11557 0.13075 Eigenvalues --- 0.15106 0.15457 0.16396 0.23004 0.25579 Eigenvalues --- 0.25695 0.26200 0.26494 0.27022 0.27132 Eigenvalues --- 0.27790 0.28134 0.38532 0.39219 0.46539 Eigenvalues --- 0.49370 0.51367 0.52454 0.53410 0.53960 Eigenvalues --- 0.68207 Eigenvectors required to have negative eigenvalues: R15 R18 D27 D24 D14 1 0.68584 0.40486 0.26768 0.26514 -0.15942 A24 D17 A31 D41 D38 1 -0.15602 -0.15258 -0.15105 -0.11375 -0.11070 RFO step: Lambda0=5.841480816D-03 Lambda=-2.74402071D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.09216286 RMS(Int)= 0.01229791 Iteration 2 RMS(Cart)= 0.01152413 RMS(Int)= 0.00138752 Iteration 3 RMS(Cart)= 0.00030214 RMS(Int)= 0.00134866 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00134866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72004 0.00322 0.00000 0.02047 0.02033 2.74038 R2 2.58813 -0.00084 0.00000 -0.01718 -0.01707 2.57106 R3 2.06229 0.00000 0.00000 0.00027 0.00027 2.06255 R4 2.67488 0.01021 0.00000 0.03158 0.03086 2.70574 R5 2.73394 -0.00867 0.00000 -0.05458 -0.05538 2.67856 R6 2.73198 0.00489 0.00000 0.03053 0.03045 2.76243 R7 2.65316 -0.01012 0.00000 -0.05170 -0.05146 2.60171 R8 2.58209 -0.00121 0.00000 -0.01940 -0.01927 2.56282 R9 2.06192 -0.00002 0.00000 -0.00037 -0.00037 2.06156 R10 2.69126 0.00485 0.00000 0.02642 0.02666 2.71792 R11 2.05742 0.00007 0.00000 0.00041 0.00041 2.05783 R12 2.05745 0.00009 0.00000 0.00046 0.00046 2.05792 R13 2.03352 -0.00032 0.00000 0.01095 0.01095 2.04447 R14 2.03212 -0.00045 0.00000 0.00974 0.00974 2.04185 R15 5.69610 -0.02239 0.00000 -0.13682 -0.13588 5.56022 R16 2.07906 0.00015 0.00000 0.00083 0.00083 2.07989 R17 2.06913 -0.00007 0.00000 -0.00169 -0.00169 2.06744 R18 3.83465 -0.01293 0.00000 0.07059 0.06998 3.90463 R19 2.69042 0.00085 0.00000 0.00222 0.00222 2.69264 R20 2.70025 0.00059 0.00000 0.00489 0.00489 2.70514 A1 2.13706 -0.00062 0.00000 0.00006 -0.00038 2.13668 A2 2.05806 0.00014 0.00000 -0.00932 -0.00913 2.04893 A3 2.08766 0.00047 0.00000 0.00896 0.00915 2.09681 A4 2.05562 -0.00032 0.00000 -0.00102 -0.00062 2.05500 A5 1.99565 0.00307 0.00000 0.03140 0.03332 2.02896 A6 2.22907 -0.00278 0.00000 -0.03214 -0.03474 2.19433 A7 2.06668 -0.00131 0.00000 -0.01033 -0.01020 2.05647 A8 2.19581 -0.00050 0.00000 -0.00707 -0.00841 2.18740 A9 2.01851 0.00178 0.00000 0.01602 0.01696 2.03547 A10 2.13115 -0.00053 0.00000 0.00184 0.00158 2.13272 A11 2.04818 0.00021 0.00000 -0.00862 -0.00850 2.03968 A12 2.10308 0.00033 0.00000 0.00670 0.00685 2.10993 A13 2.08490 0.00137 0.00000 0.00478 0.00480 2.08970 A14 2.11704 -0.00052 0.00000 0.00662 0.00661 2.12364 A15 2.08123 -0.00084 0.00000 -0.01138 -0.01139 2.06984 A16 2.08889 0.00141 0.00000 0.00399 0.00397 2.09286 A17 2.11364 -0.00056 0.00000 0.00660 0.00661 2.12025 A18 2.08065 -0.00086 0.00000 -0.01060 -0.01059 2.07006 A19 2.10263 -0.00106 0.00000 -0.00875 -0.01545 2.08719 A20 2.15037 0.00136 0.00000 0.02860 0.02657 2.17694 A21 1.56310 0.00015 0.00000 0.01062 0.00820 1.57130 A22 2.02175 0.00060 0.00000 -0.00743 -0.00337 2.01838 A23 1.82707 0.00691 0.00000 0.16706 0.16713 1.99421 A24 1.21185 0.00006 0.00000 -0.07606 -0.07285 1.13900 A25 1.96160 -0.00043 0.00000 0.01876 0.01890 1.98050 A26 2.03934 0.00059 0.00000 0.04409 0.04326 2.08261 A27 2.00645 -0.00238 0.00000 -0.04034 -0.04263 1.96382 A28 1.97664 -0.00149 0.00000 -0.01692 -0.01763 1.95900 A29 1.75737 0.00316 0.00000 0.01709 0.01970 1.77708 A30 1.68613 0.00096 0.00000 -0.03801 -0.03768 1.64846 A31 1.28449 0.00403 0.00000 -0.01031 -0.01329 1.27120 A32 2.10472 0.00118 0.00000 0.06634 0.06682 2.17154 A33 1.81958 -0.00153 0.00000 -0.04841 -0.04834 1.77124 A34 1.94904 -0.00046 0.00000 0.01506 0.01652 1.96555 A35 1.83048 -0.00039 0.00000 -0.02067 -0.02154 1.80894 A36 2.23310 -0.00073 0.00000 -0.00844 -0.00864 2.22446 D1 -0.03165 -0.00052 0.00000 -0.01938 -0.01996 -0.05162 D2 -3.09856 0.00007 0.00000 0.00510 0.00529 -3.09327 D3 3.14073 -0.00023 0.00000 -0.00817 -0.00859 3.13214 D4 0.07381 0.00036 0.00000 0.01631 0.01667 0.09048 D5 0.04742 0.00027 0.00000 0.01204 0.01231 0.05973 D6 -3.09171 0.00032 0.00000 0.01397 0.01422 -3.07749 D7 -3.12547 -0.00003 0.00000 0.00033 0.00032 -3.12515 D8 0.01859 0.00002 0.00000 0.00226 0.00222 0.02081 D9 -0.02202 0.00047 0.00000 0.01211 0.01258 -0.00943 D10 -3.08933 0.00089 0.00000 0.03489 0.03590 -3.05343 D11 3.03354 0.00010 0.00000 -0.01275 -0.01183 3.02171 D12 -0.03377 0.00052 0.00000 0.01003 0.01149 -0.02228 D13 0.60004 -0.00440 0.00000 -0.15639 -0.15500 0.44504 D14 -1.72824 -0.00227 0.00000 -0.19693 -0.19742 -1.92566 D15 2.59666 -0.00221 0.00000 -0.14806 -0.14541 2.45125 D16 -2.45801 -0.00391 0.00000 -0.13102 -0.12956 -2.58757 D17 1.49690 -0.00178 0.00000 -0.17156 -0.17198 1.32492 D18 -0.46139 -0.00172 0.00000 -0.12270 -0.11997 -0.58136 D19 0.06220 -0.00014 0.00000 0.00232 0.00220 0.06440 D20 -3.12164 -0.00001 0.00000 0.00017 0.00029 -3.12135 D21 3.13698 -0.00060 0.00000 -0.01902 -0.02003 3.11695 D22 -0.04686 -0.00047 0.00000 -0.02116 -0.02194 -0.06880 D23 2.17271 0.00895 0.00000 0.27863 0.27685 2.44955 D24 -0.82383 0.00119 0.00000 0.17304 0.17322 -0.65061 D25 0.30812 0.00094 0.00000 0.07771 0.07821 0.38632 D26 -0.89641 0.00948 0.00000 0.30182 0.30092 -0.59550 D27 2.39024 0.00172 0.00000 0.19623 0.19729 2.58753 D28 -2.76100 0.00147 0.00000 0.10090 0.10228 -2.65873 D29 -0.04767 -0.00025 0.00000 -0.01067 -0.01091 -0.05859 D30 3.08736 -0.00004 0.00000 -0.00672 -0.00665 3.08071 D31 3.13747 -0.00038 0.00000 -0.00809 -0.00856 3.12891 D32 -0.01068 -0.00016 0.00000 -0.00414 -0.00429 -0.01498 D33 -0.00726 0.00013 0.00000 0.00322 0.00342 -0.00384 D34 3.13192 0.00008 0.00000 0.00135 0.00159 3.13351 D35 3.14076 -0.00009 0.00000 -0.00071 -0.00078 3.13998 D36 -0.00325 -0.00013 0.00000 -0.00258 -0.00261 -0.00586 D37 -0.38547 -0.00233 0.00000 -0.10024 -0.10015 -0.48562 D38 1.46199 -0.00089 0.00000 -0.09726 -0.09689 1.36510 D39 -2.15904 -0.00310 0.00000 -0.08827 -0.08770 -2.24674 D40 -2.50574 -0.00231 0.00000 -0.11961 -0.12325 -2.62899 D41 -0.65828 -0.00087 0.00000 -0.11663 -0.11999 -0.77827 D42 2.00388 -0.00308 0.00000 -0.10765 -0.11080 1.89307 D43 1.81373 -0.00091 0.00000 -0.05217 -0.05080 1.76293 D44 -2.62199 0.00053 0.00000 -0.04919 -0.04754 -2.66954 D45 0.04016 -0.00168 0.00000 -0.04020 -0.03836 0.00180 D46 0.40229 0.00238 0.00000 0.10842 0.10846 0.51076 D47 -1.63961 -0.00014 0.00000 0.04151 0.04182 -1.59779 D48 2.16157 0.00172 0.00000 0.05984 0.05990 2.22147 D49 2.51465 0.00275 0.00000 0.12218 0.12234 2.63699 D50 0.47274 0.00022 0.00000 0.05527 0.05570 0.52844 D51 -2.00926 0.00209 0.00000 0.07360 0.07378 -1.93548 D52 -1.75731 0.00214 0.00000 0.09827 0.09800 -1.65931 D53 2.48396 -0.00039 0.00000 0.03136 0.03136 2.51532 D54 0.00196 0.00147 0.00000 0.04969 0.04944 0.05140 Item Value Threshold Converged? Maximum Force 0.022392 0.000450 NO RMS Force 0.003601 0.000300 NO Maximum Displacement 0.397038 0.001800 NO RMS Displacement 0.097660 0.001200 NO Predicted change in Energy=-1.765786D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.906673 -1.342325 0.054534 2 6 0 0.721096 -0.561066 -0.240358 3 6 0 0.848197 0.865062 -0.250738 4 6 0 2.160529 1.435388 0.048286 5 6 0 3.254240 0.661227 0.257358 6 6 0 3.124580 -0.771180 0.258432 7 1 0 1.801324 -2.428577 0.069876 8 1 0 2.235090 2.523744 0.055242 9 1 0 4.238808 1.095523 0.424214 10 1 0 4.016046 -1.375281 0.420535 11 6 0 -0.189118 1.755641 -0.412983 12 1 0 -0.208855 2.665131 0.172609 13 1 0 -1.032856 1.604644 -1.070852 14 6 0 -0.490717 -1.284960 -0.369227 15 1 0 -0.493156 -2.237498 0.182181 16 1 0 -0.958764 -1.375294 -1.353960 17 16 0 -2.095426 -0.299549 0.481197 18 8 0 -2.304970 -0.666195 1.842063 19 8 0 -3.066124 -0.264733 -0.570336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450145 0.000000 3 C 2.467006 1.431817 0.000000 4 C 2.789296 2.478126 1.461815 0.000000 5 C 2.423076 2.856316 2.467540 1.356186 0.000000 6 C 1.360544 2.463672 2.849292 2.417126 1.438263 7 H 1.091456 2.179618 3.443733 3.880686 3.419503 8 H 3.879994 3.449001 2.183650 1.090929 2.132719 9 H 3.393910 3.944647 3.464812 2.139176 1.088958 10 H 2.141144 3.457806 3.937641 3.388418 2.180445 11 C 3.769391 2.495079 1.376763 2.415817 3.674754 12 H 4.533112 3.382853 2.129984 2.672396 4.001980 13 H 4.311838 2.907983 2.181267 3.388041 4.586215 14 C 2.435229 1.417434 2.535611 3.821481 4.266726 15 H 2.564528 2.112669 3.407715 4.533217 4.738273 16 H 3.193066 2.173708 3.082434 4.426762 4.949057 17 S 4.157670 2.919217 3.249148 4.616337 5.439864 18 O 4.624970 3.674860 4.082526 5.251186 5.931117 19 O 5.126439 3.813100 4.086623 5.530914 6.441233 6 7 8 9 10 6 C 0.000000 7 H 2.129208 0.000000 8 H 3.418919 4.971303 0.000000 9 H 2.180268 4.299554 2.488140 0.000000 10 H 1.089003 2.477375 4.302051 2.480829 0.000000 11 C 4.220927 4.658615 2.585731 4.554469 5.308562 12 H 4.788255 5.476973 2.450843 4.723206 5.851170 13 H 4.969488 5.059714 3.576633 5.503169 6.049430 14 C 3.705172 2.598869 4.702811 5.353938 4.576330 15 H 3.904346 2.305159 5.488977 5.793021 4.597079 16 H 4.431531 3.279451 5.233456 6.023421 5.281815 17 S 5.246001 4.459440 5.187079 6.486293 6.205721 18 O 5.656759 4.807108 5.829286 6.923509 6.517575 19 O 6.266432 5.365086 6.022444 7.496764 7.236870 11 12 13 14 15 11 C 0.000000 12 H 1.081888 0.000000 13 H 1.080501 1.830248 0.000000 14 C 3.055836 3.997031 3.022583 0.000000 15 H 4.048681 4.910875 4.077183 1.100629 0.000000 16 H 3.358652 4.383813 2.994273 1.094042 1.822063 17 S 2.942341 3.527564 2.676539 2.066240 2.532257 18 O 3.927766 4.275337 3.906411 2.926463 2.916654 19 O 3.519067 4.159335 2.807003 2.777415 3.328401 16 17 18 19 16 H 0.000000 17 S 2.411852 0.000000 18 O 3.539725 1.424883 0.000000 19 O 2.507664 1.431499 2.561288 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 1.744002 -1.446524 -0.223396 2 6 0 0.670993 -0.493616 -0.432054 3 6 0 0.956510 0.891365 -0.207532 4 6 0 2.305586 1.248120 0.227925 5 6 0 3.292991 0.326467 0.349693 6 6 0 3.004752 -1.062916 0.114885 7 1 0 1.517645 -2.501580 -0.387393 8 1 0 2.500393 2.305420 0.413113 9 1 0 4.309028 0.609373 0.620733 10 1 0 3.813027 -1.786462 0.210283 11 6 0 0.035432 1.913176 -0.262252 12 1 0 0.084674 2.716047 0.461250 13 1 0 -0.782095 1.967916 -0.966622 14 6 0 -0.604881 -1.039434 -0.720755 15 1 0 -0.743955 -2.059189 -0.330702 16 1 0 -1.024759 -0.918860 -1.723797 17 16 0 -2.134526 -0.015154 0.217534 18 8 0 -2.458722 -0.562014 1.492733 19 8 0 -3.035509 0.298262 -0.849795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1737556 0.5881777 0.5267962 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 330.4000407040 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 -0.018036 -0.002894 -0.003135 Ang= -2.12 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) = 0.325913447070E-01 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 1.0010 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 0.001856649 -0.001090607 0.005587101 2 6 -0.005485803 -0.011613773 -0.002970288 3 6 -0.001812395 0.013181413 -0.003329289 4 6 0.001588381 0.000966733 0.004090714 5 6 0.000080627 0.001528747 0.000158943 6 6 -0.000797610 -0.001801687 -0.000121790 7 1 -0.000227847 0.000047442 0.000034991 8 1 -0.000020668 -0.000021922 -0.000110499 9 1 0.000100644 -0.000164987 0.000189713 10 1 0.000147143 0.000139116 -0.000002343 11 6 -0.012471265 -0.017559192 0.009270035 12 1 0.002253842 0.005382449 -0.009643424 13 1 0.000576487 -0.000923130 0.002870582 14 6 0.003727900 0.001561104 0.001586405 15 1 -0.000404282 -0.003084376 -0.005810143 16 1 -0.002209416 0.004600573 0.000712640 17 16 0.013427837 0.008724205 -0.004268172 18 8 0.001111664 -0.000911150 0.000148101 19 8 -0.001441886 0.001039043 0.001606721 ------------------------------------------------------------------- Cartesian Forces: Max 0.017559192 RMS 0.005098974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013350033 RMS 0.002388172 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 --- -0.04127 0.00195 0.00554 0.01104 0.01212 Eigenvalues --- 0.01228 0.01389 0.01844 0.02251 0.02309 Eigenvalues --- 0.02509 0.02690 0.02765 0.02956 0.03259 Eigenvalues --- 0.03509 0.03739 0.03915 0.04745 0.05266 Eigenvalues --- 0.05582 0.05961 0.06211 0.07185 0.08813 Eigenvalues --- 0.10912 0.11153 0.11185 0.11438 0.12596 Eigenvalues --- 0.15097 0.15452 0.16338 0.23061 0.25581 Eigenvalues --- 0.25697 0.26197 0.26494 0.27017 0.27134 Eigenvalues --- 0.27791 0.28133 0.38075 0.39254 0.46487 Eigenvalues --- 0.49371 0.51367 0.52372 0.53402 0.53953 Eigenvalues --- 0.68214 Eigenvectors required to have negative eigenvalues: R15 R18 D27 D24 D14 1 0.66963 0.41490 0.26783 0.26659 -0.17157 D17 A31 A24 D41 D15 1 -0.16658 -0.14954 -0.14826 -0.12216 -0.11624 RFO step: Lambda0=5.377571119D-04 Lambda=-1.93330596D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.07134100 RMS(Int)= 0.00444860 Iteration 2 RMS(Cart)= 0.00551271 RMS(Int)= 0.00088111 Iteration 3 RMS(Cart)= 0.00001107 RMS(Int)= 0.00088105 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74038 0.00220 0.00000 0.00659 0.00654 2.74692 R2 2.57106 -0.00013 0.00000 -0.00403 -0.00394 2.56712 R3 2.06255 -0.00002 0.00000 -0.00019 -0.00019 2.06236 R4 2.70574 0.00882 0.00000 0.02813 0.02780 2.73355 R5 2.67856 -0.00522 0.00000 -0.03706 -0.03728 2.64128 R6 2.76243 0.00227 0.00000 0.00848 0.00841 2.77084 R7 2.60171 -0.00260 0.00000 -0.01408 -0.01410 2.58761 R8 2.56282 0.00066 0.00000 -0.00221 -0.00219 2.56063 R9 2.06156 -0.00002 0.00000 -0.00040 -0.00040 2.06116 R10 2.71792 0.00242 0.00000 0.00997 0.01009 2.72802 R11 2.05783 0.00005 0.00000 0.00021 0.00021 2.05804 R12 2.05792 0.00004 0.00000 0.00042 0.00042 2.05834 R13 2.04447 -0.00074 0.00000 0.00601 0.00601 2.05049 R14 2.04185 -0.00207 0.00000 -0.00103 -0.00103 2.04083 R15 5.56022 -0.01335 0.00000 -0.22940 -0.22858 5.33163 R16 2.07989 -0.00024 0.00000 -0.00520 -0.00520 2.07469 R17 2.06744 -0.00008 0.00000 -0.00349 -0.00349 2.06395 R18 3.90463 -0.00256 0.00000 0.09390 0.09311 3.99774 R19 2.69264 0.00021 0.00000 0.00088 0.00088 2.69352 R20 2.70514 -0.00018 0.00000 0.00189 0.00189 2.70703 A1 2.13668 -0.00049 0.00000 -0.00267 -0.00284 2.13383 A2 2.04893 0.00002 0.00000 -0.00379 -0.00370 2.04523 A3 2.09681 0.00047 0.00000 0.00630 0.00637 2.10317 A4 2.05500 -0.00020 0.00000 0.00149 0.00146 2.05646 A5 2.02896 0.00169 0.00000 0.02721 0.02822 2.05719 A6 2.19433 -0.00153 0.00000 -0.02958 -0.03059 2.16374 A7 2.05647 -0.00117 0.00000 -0.00609 -0.00590 2.05058 A8 2.18740 -0.00029 0.00000 -0.01097 -0.01161 2.17578 A9 2.03547 0.00143 0.00000 0.01585 0.01615 2.05162 A10 2.13272 -0.00031 0.00000 -0.00020 -0.00036 2.13236 A11 2.03968 0.00010 0.00000 -0.00094 -0.00088 2.03880 A12 2.10993 0.00022 0.00000 0.00143 0.00152 2.11144 A13 2.08970 0.00113 0.00000 0.00434 0.00430 2.09400 A14 2.12364 -0.00035 0.00000 0.00107 0.00109 2.12473 A15 2.06984 -0.00078 0.00000 -0.00540 -0.00539 2.06445 A16 2.09286 0.00105 0.00000 0.00325 0.00329 2.09615 A17 2.12025 -0.00032 0.00000 0.00193 0.00190 2.12216 A18 2.07006 -0.00073 0.00000 -0.00518 -0.00520 2.06487 A19 2.08719 -0.00041 0.00000 -0.01411 -0.01710 2.07009 A20 2.17694 0.00110 0.00000 0.03090 0.03018 2.20712 A21 1.57130 -0.00046 0.00000 0.01903 0.01698 1.58828 A22 2.01838 -0.00055 0.00000 -0.01330 -0.01395 2.00443 A23 1.99421 0.00440 0.00000 0.08772 0.08793 2.08214 A24 1.13900 0.00024 0.00000 -0.00727 -0.00573 1.13327 A25 1.98050 0.00076 0.00000 0.03098 0.03030 2.01080 A26 2.08261 0.00134 0.00000 0.03680 0.03443 2.11704 A27 1.96382 -0.00320 0.00000 -0.06525 -0.06574 1.89809 A28 1.95900 -0.00100 0.00000 -0.00730 -0.00812 1.95088 A29 1.77708 0.00214 0.00000 0.02035 0.02305 1.80013 A30 1.64846 -0.00035 0.00000 -0.03703 -0.03751 1.61094 A31 1.27120 0.00321 0.00000 0.01356 0.01111 1.28231 A32 2.17154 0.00120 0.00000 0.03900 0.03971 2.21125 A33 1.77124 -0.00205 0.00000 -0.03981 -0.03987 1.73137 A34 1.96555 -0.00055 0.00000 0.00747 0.00812 1.97367 A35 1.80894 -0.00055 0.00000 -0.01353 -0.01359 1.79535 A36 2.22446 0.00007 0.00000 -0.00245 -0.00263 2.22183 D1 -0.05162 -0.00045 0.00000 -0.01410 -0.01476 -0.06638 D2 -3.09327 0.00002 0.00000 -0.00339 -0.00386 -3.09713 D3 3.13214 -0.00033 0.00000 -0.00995 -0.01025 3.12189 D4 0.09048 0.00014 0.00000 0.00077 0.00066 0.09114 D5 0.05973 0.00011 0.00000 0.00191 0.00205 0.06178 D6 -3.07749 0.00011 0.00000 0.00232 0.00257 -3.07492 D7 -3.12515 -0.00003 0.00000 -0.00260 -0.00286 -3.12801 D8 0.02081 -0.00003 0.00000 -0.00219 -0.00233 0.01848 D9 -0.00943 0.00062 0.00000 0.01939 0.02012 0.01068 D10 -3.05343 0.00103 0.00000 0.03372 0.03503 -3.01840 D11 3.02171 0.00031 0.00000 0.01138 0.01238 3.03409 D12 -0.02228 0.00072 0.00000 0.02572 0.02729 0.00501 D13 0.44504 -0.00327 0.00000 -0.08831 -0.08668 0.35836 D14 -1.92566 -0.00417 0.00000 -0.15923 -0.15953 -2.08519 D15 2.45125 -0.00219 0.00000 -0.08580 -0.08293 2.36832 D16 -2.58757 -0.00287 0.00000 -0.07903 -0.07743 -2.66500 D17 1.32492 -0.00376 0.00000 -0.14995 -0.15028 1.17464 D18 -0.58136 -0.00178 0.00000 -0.07652 -0.07368 -0.65504 D19 0.06440 -0.00046 0.00000 -0.01382 -0.01414 0.05026 D20 -3.12135 -0.00012 0.00000 -0.00630 -0.00626 -3.12760 D21 3.11695 -0.00091 0.00000 -0.02830 -0.02944 3.08751 D22 -0.06880 -0.00057 0.00000 -0.02077 -0.02156 -0.09036 D23 2.44955 0.00631 0.00000 0.16722 0.16636 2.61591 D24 -0.65061 0.00201 0.00000 0.06156 0.06184 -0.58877 D25 0.38632 0.00150 0.00000 0.05490 0.05591 0.44224 D26 -0.59550 0.00684 0.00000 0.18248 0.18239 -0.41311 D27 2.58753 0.00255 0.00000 0.07682 0.07787 2.66540 D28 -2.65873 0.00203 0.00000 0.07016 0.07194 -2.58678 D29 -0.05859 -0.00001 0.00000 0.00119 0.00106 -0.05752 D30 3.08071 0.00023 0.00000 0.00657 0.00675 3.08746 D31 3.12891 -0.00036 0.00000 -0.00657 -0.00708 3.12183 D32 -0.01498 -0.00012 0.00000 -0.00119 -0.00140 -0.01638 D33 -0.00384 0.00013 0.00000 0.00467 0.00499 0.00115 D34 3.13351 0.00013 0.00000 0.00429 0.00449 3.13800 D35 3.13998 -0.00010 0.00000 -0.00055 -0.00051 3.13947 D36 -0.00586 -0.00010 0.00000 -0.00093 -0.00100 -0.00686 D37 -0.48562 -0.00241 0.00000 -0.07070 -0.07101 -0.55662 D38 1.36510 -0.00123 0.00000 -0.05799 -0.05788 1.30722 D39 -2.24674 -0.00286 0.00000 -0.06936 -0.06902 -2.31576 D40 -2.62899 -0.00298 0.00000 -0.09042 -0.09152 -2.72051 D41 -0.77827 -0.00180 0.00000 -0.07771 -0.07839 -0.85666 D42 1.89307 -0.00343 0.00000 -0.08909 -0.08954 1.80354 D43 1.76293 -0.00094 0.00000 -0.04336 -0.04385 1.71908 D44 -2.66954 0.00023 0.00000 -0.03065 -0.03072 -2.70026 D45 0.00180 -0.00140 0.00000 -0.04202 -0.04186 -0.04006 D46 0.51076 0.00266 0.00000 0.07747 0.07850 0.58926 D47 -1.59779 0.00033 0.00000 0.03176 0.03258 -1.56521 D48 2.22147 0.00127 0.00000 0.04153 0.04206 2.26353 D49 2.63699 0.00328 0.00000 0.09417 0.09488 2.73188 D50 0.52844 0.00095 0.00000 0.04846 0.04897 0.57741 D51 -1.93548 0.00189 0.00000 0.05823 0.05845 -1.87704 D52 -1.65931 0.00253 0.00000 0.08048 0.08015 -1.57916 D53 2.51532 0.00020 0.00000 0.03476 0.03424 2.54956 D54 0.05140 0.00114 0.00000 0.04453 0.04371 0.09511 Item Value Threshold Converged? Maximum Force 0.013350 0.000450 NO RMS Force 0.002388 0.000300 NO Maximum Displacement 0.304238 0.001800 NO RMS Displacement 0.073217 0.001200 NO Predicted change in Energy=-1.110540D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.917707 -1.364148 0.064361 2 6 0 0.728445 -0.600414 -0.275261 3 6 0 0.830189 0.842533 -0.276735 4 6 0 2.132988 1.429492 0.052090 5 6 0 3.227425 0.667785 0.293148 6 6 0 3.117128 -0.771582 0.300310 7 1 0 1.824220 -2.451370 0.080709 8 1 0 2.193905 2.518473 0.060908 9 1 0 4.202714 1.111592 0.487877 10 1 0 4.014776 -1.357451 0.493701 11 6 0 -0.226956 1.697636 -0.438720 12 1 0 -0.185918 2.670872 0.039303 13 1 0 -1.100976 1.528934 -1.050226 14 6 0 -0.470004 -1.299070 -0.446097 15 1 0 -0.503159 -2.291985 0.021185 16 1 0 -1.006905 -1.280629 -1.397038 17 16 0 -2.016405 -0.249308 0.544877 18 8 0 -2.179833 -0.646798 1.903888 19 8 0 -3.032744 -0.154863 -0.460205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453608 0.000000 3 C 2.483643 1.446530 0.000000 4 C 2.801949 2.490063 1.466264 0.000000 5 C 2.428261 2.859426 2.470231 1.355027 0.000000 6 C 1.358461 2.463003 2.858048 2.423813 1.443604 7 H 1.091356 2.180246 3.459142 3.893231 3.426841 8 H 3.892434 3.462374 2.186892 1.090719 2.132404 9 H 3.395572 3.947643 3.468566 2.138864 1.089070 10 H 2.140578 3.458956 3.946529 3.391636 2.182137 11 C 3.771894 2.494101 1.369304 2.425310 3.678174 12 H 4.550522 3.411205 2.115461 2.630306 3.965817 13 H 4.327202 2.912297 2.190623 3.418115 4.613164 14 C 2.442533 1.397707 2.511105 3.803788 4.252761 15 H 2.592940 2.113324 3.419324 4.560659 4.769848 16 H 3.270477 2.175435 3.022881 4.393592 4.958084 17 S 4.117159 2.886192 3.157572 4.503184 5.329369 18 O 4.548437 3.634407 4.004179 5.132305 5.793189 19 O 5.122939 3.791999 3.993834 5.427467 6.358773 6 7 8 9 10 6 C 0.000000 7 H 2.131085 0.000000 8 H 3.425509 4.983613 0.000000 9 H 2.181747 4.303222 2.489364 0.000000 10 H 1.089227 2.483094 4.304145 2.476191 0.000000 11 C 4.222095 4.657400 2.604605 4.563332 5.309919 12 H 4.777941 5.502702 2.384795 4.678960 5.837781 13 H 4.990863 5.067406 3.615251 5.537965 6.073372 14 C 3.701740 2.620836 4.682637 5.340214 4.582562 15 H 3.936497 2.333589 5.515091 5.826437 4.637710 16 H 4.488626 3.401417 5.177254 6.034547 5.366384 17 S 5.165824 4.451396 5.061773 6.366533 6.132352 18 O 5.535776 4.755302 5.704830 6.770076 6.392717 19 O 6.227330 5.399687 5.893737 7.406390 7.212744 11 12 13 14 15 11 C 0.000000 12 H 1.085071 0.000000 13 H 1.079959 1.824398 0.000000 14 C 3.006554 4.009583 2.959849 0.000000 15 H 4.025527 4.973019 4.013070 1.097876 0.000000 16 H 3.224400 4.283859 2.832450 1.092196 1.813273 17 S 2.821379 3.483352 2.558224 2.115511 2.595514 18 O 3.846804 4.296429 3.824203 2.978490 3.010389 19 O 3.362240 4.042116 2.629644 2.806607 3.346315 16 17 18 19 16 H 0.000000 17 S 2.419451 0.000000 18 O 3.560001 1.425348 0.000000 19 O 2.499805 1.432499 2.560935 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 1.757354 -1.442863 -0.238874 2 6 0 0.667615 -0.515480 -0.494625 3 6 0 0.903437 0.889366 -0.243139 4 6 0 2.232681 1.276710 0.239569 5 6 0 3.234422 0.377474 0.394449 6 6 0 2.990086 -1.023935 0.148794 7 1 0 1.562013 -2.502198 -0.414118 8 1 0 2.394275 2.336904 0.438429 9 1 0 4.233074 0.680346 0.705954 10 1 0 3.815598 -1.722635 0.278264 11 6 0 -0.057382 1.863174 -0.302464 12 1 0 0.044877 2.733581 0.337311 13 1 0 -0.904166 1.889280 -0.972231 14 6 0 -0.578043 -1.049412 -0.836438 15 1 0 -0.732291 -2.097708 -0.549011 16 1 0 -1.051536 -0.817641 -1.792983 17 16 0 -2.077621 -0.027072 0.250517 18 8 0 -2.360474 -0.626973 1.512154 19 8 0 -3.017141 0.337350 -0.767595 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1402912 0.6055221 0.5429400 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 331.4321472393 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.005216 -0.002583 -0.006646 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.221745927798E-01 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 1.0006 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 0.002008920 -0.000179616 0.004845959 2 6 -0.001389460 -0.002478404 -0.001756715 3 6 -0.000562178 0.005747042 -0.002473446 4 6 0.001129334 -0.000678523 0.003094820 5 6 -0.001317224 0.001058781 0.000180101 6 6 -0.001511894 -0.001036204 -0.000451289 7 1 -0.000159687 0.000114167 0.000166085 8 1 0.000008815 -0.000085291 -0.000318655 9 1 0.000015099 -0.000127695 0.000117471 10 1 0.000009864 0.000138940 0.000106303 11 6 -0.005128079 -0.009871119 0.006572511 12 1 -0.001253262 0.002970298 -0.007402285 13 1 0.001023448 -0.001141024 0.001794545 14 6 0.003236527 -0.004209438 -0.000986835 15 1 -0.000862550 -0.002019241 -0.004915108 16 1 -0.002358439 0.005106192 0.001290097 17 16 0.005979268 0.006086075 -0.001234249 18 8 0.001751096 -0.000443209 -0.000489330 19 8 -0.000619599 0.001048268 0.001860018 ------------------------------------------------------------------- Cartesian Forces: Max 0.009871119 RMS 0.002985559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008319973 RMS 0.001635565 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 --- -0.04152 0.00360 0.00652 0.01130 0.01215 Eigenvalues --- 0.01299 0.01389 0.01852 0.02284 0.02349 Eigenvalues --- 0.02506 0.02689 0.02764 0.02958 0.03312 Eigenvalues --- 0.03514 0.03745 0.03888 0.04771 0.05373 Eigenvalues --- 0.05598 0.05994 0.06204 0.07189 0.08827 Eigenvalues --- 0.10912 0.11125 0.11176 0.11418 0.12283 Eigenvalues --- 0.15093 0.15451 0.16305 0.23060 0.25582 Eigenvalues --- 0.25696 0.26192 0.26494 0.27018 0.27122 Eigenvalues --- 0.27792 0.28133 0.37763 0.39259 0.46426 Eigenvalues --- 0.49371 0.51383 0.52340 0.53403 0.53954 Eigenvalues --- 0.68225 Eigenvectors required to have negative eigenvalues: R15 R18 D27 D24 D14 1 0.65260 0.41883 0.27075 0.26931 -0.18358 D17 A31 A24 D41 D15 1 -0.17981 -0.15051 -0.14095 -0.12920 -0.12139 RFO step: Lambda0=2.947331619D-06 Lambda=-1.28645166D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.628 Iteration 1 RMS(Cart)= 0.06724928 RMS(Int)= 0.00595384 Iteration 2 RMS(Cart)= 0.00797121 RMS(Int)= 0.00082601 Iteration 3 RMS(Cart)= 0.00001660 RMS(Int)= 0.00082594 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74692 0.00144 0.00000 0.00706 0.00704 2.75396 R2 2.56712 -0.00155 0.00000 -0.00700 -0.00685 2.56026 R3 2.06236 -0.00010 0.00000 -0.00058 -0.00058 2.06178 R4 2.73355 0.00317 0.00000 0.00985 0.00958 2.74313 R5 2.64128 -0.00070 0.00000 -0.01650 -0.01629 2.62500 R6 2.77084 0.00041 0.00000 0.00502 0.00489 2.77573 R7 2.58761 -0.00139 0.00000 -0.00510 -0.00541 2.58219 R8 2.56063 -0.00106 0.00000 -0.00550 -0.00551 2.55512 R9 2.06116 -0.00009 0.00000 -0.00020 -0.00020 2.06096 R10 2.72802 0.00069 0.00000 0.00852 0.00866 2.73668 R11 2.05804 -0.00002 0.00000 0.00042 0.00042 2.05846 R12 2.05834 -0.00005 0.00000 0.00034 0.00034 2.05868 R13 2.05049 -0.00064 0.00000 0.00399 0.00399 2.05448 R14 2.04083 -0.00167 0.00000 -0.00239 -0.00239 2.03844 R15 5.33163 -0.00832 0.00000 -0.25436 -0.25367 5.07797 R16 2.07469 -0.00024 0.00000 -0.00732 -0.00732 2.06736 R17 2.06395 0.00012 0.00000 -0.00325 -0.00325 2.06070 R18 3.99774 0.00010 0.00000 0.07631 0.07560 4.07333 R19 2.69352 -0.00054 0.00000 -0.00068 -0.00068 2.69284 R20 2.70703 -0.00080 0.00000 -0.00021 -0.00021 2.70682 A1 2.13383 -0.00043 0.00000 -0.00505 -0.00516 2.12867 A2 2.04523 0.00009 0.00000 -0.00241 -0.00235 2.04288 A3 2.10317 0.00034 0.00000 0.00751 0.00754 2.11072 A4 2.05646 -0.00007 0.00000 0.00375 0.00351 2.05997 A5 2.05719 0.00062 0.00000 0.01892 0.01978 2.07696 A6 2.16374 -0.00058 0.00000 -0.02340 -0.02403 2.13971 A7 2.05058 -0.00071 0.00000 -0.00329 -0.00292 2.04765 A8 2.17578 0.00017 0.00000 -0.01177 -0.01280 2.16298 A9 2.05162 0.00050 0.00000 0.01414 0.01469 2.06631 A10 2.13236 -0.00002 0.00000 -0.00163 -0.00191 2.13045 A11 2.03880 -0.00006 0.00000 -0.00088 -0.00076 2.03804 A12 2.11144 0.00008 0.00000 0.00280 0.00294 2.11438 A13 2.09400 0.00073 0.00000 0.00410 0.00404 2.09804 A14 2.12473 -0.00023 0.00000 0.00119 0.00122 2.12595 A15 2.06445 -0.00051 0.00000 -0.00530 -0.00527 2.05918 A16 2.09615 0.00049 0.00000 0.00244 0.00254 2.09869 A17 2.12216 -0.00011 0.00000 0.00238 0.00233 2.12449 A18 2.06487 -0.00038 0.00000 -0.00482 -0.00487 2.06000 A19 2.07009 0.00032 0.00000 -0.00431 -0.00466 2.06542 A20 2.20712 0.00060 0.00000 0.02690 0.02580 2.23292 A21 1.58828 -0.00069 0.00000 0.01172 0.00963 1.59792 A22 2.00443 -0.00101 0.00000 -0.02694 -0.02834 1.97609 A23 2.08214 0.00182 0.00000 0.03191 0.03203 2.11417 A24 1.13327 0.00069 0.00000 0.03526 0.03625 1.16953 A25 2.01080 0.00113 0.00000 0.02958 0.02908 2.03987 A26 2.11704 0.00102 0.00000 0.02338 0.02043 2.13746 A27 1.89809 -0.00347 0.00000 -0.07884 -0.07893 1.81915 A28 1.95088 -0.00061 0.00000 0.00075 0.00028 1.95116 A29 1.80013 0.00175 0.00000 0.03197 0.03449 1.83462 A30 1.61094 -0.00045 0.00000 -0.03096 -0.03209 1.57885 A31 1.28231 0.00199 0.00000 0.02115 0.01874 1.30104 A32 2.21125 0.00078 0.00000 0.02222 0.02283 2.23408 A33 1.73137 -0.00167 0.00000 -0.03228 -0.03236 1.69901 A34 1.97367 -0.00007 0.00000 0.00781 0.00840 1.98207 A35 1.79535 -0.00065 0.00000 -0.00979 -0.00952 1.78583 A36 2.22183 0.00029 0.00000 -0.00033 -0.00063 2.22121 D1 -0.06638 -0.00028 0.00000 -0.01052 -0.01116 -0.07754 D2 -3.09713 0.00013 0.00000 -0.00206 -0.00262 -3.09975 D3 3.12189 -0.00034 0.00000 -0.01197 -0.01224 3.10965 D4 0.09114 0.00006 0.00000 -0.00352 -0.00370 0.08744 D5 0.06178 0.00000 0.00000 -0.00287 -0.00278 0.05900 D6 -3.07492 -0.00005 0.00000 -0.00419 -0.00396 -3.07888 D7 -3.12801 0.00007 0.00000 -0.00165 -0.00193 -3.12994 D8 0.01848 0.00001 0.00000 -0.00297 -0.00312 0.01537 D9 0.01068 0.00049 0.00000 0.02152 0.02228 0.03296 D10 -3.01840 0.00089 0.00000 0.03051 0.03182 -2.98657 D11 3.03409 0.00014 0.00000 0.01555 0.01651 3.05060 D12 0.00501 0.00054 0.00000 0.02454 0.02605 0.03106 D13 0.35836 -0.00252 0.00000 -0.07061 -0.06922 0.28915 D14 -2.08519 -0.00456 0.00000 -0.15065 -0.15057 -2.23576 D15 2.36832 -0.00201 0.00000 -0.06640 -0.06374 2.30457 D16 -2.66500 -0.00213 0.00000 -0.06369 -0.06234 -2.72733 D17 1.17464 -0.00417 0.00000 -0.14373 -0.14369 1.03094 D18 -0.65504 -0.00162 0.00000 -0.05948 -0.05686 -0.71191 D19 0.05026 -0.00045 0.00000 -0.02085 -0.02120 0.02906 D20 -3.12760 -0.00019 0.00000 -0.01183 -0.01181 -3.13942 D21 3.08751 -0.00084 0.00000 -0.03081 -0.03194 3.05557 D22 -0.09036 -0.00058 0.00000 -0.02178 -0.02255 -0.11291 D23 2.61591 0.00363 0.00000 0.10145 0.10115 2.71706 D24 -0.58877 0.00171 0.00000 0.01184 0.01203 -0.57674 D25 0.44224 0.00177 0.00000 0.05676 0.05768 0.49992 D26 -0.41311 0.00410 0.00000 0.11147 0.11185 -0.30126 D27 2.66540 0.00218 0.00000 0.02186 0.02272 2.68812 D28 -2.58678 0.00224 0.00000 0.06678 0.06838 -2.51841 D29 -0.05752 0.00012 0.00000 0.00761 0.00750 -0.05002 D30 3.08746 0.00023 0.00000 0.01065 0.01083 3.09828 D31 3.12183 -0.00015 0.00000 -0.00170 -0.00221 3.11962 D32 -0.01638 -0.00004 0.00000 0.00134 0.00112 -0.01526 D33 0.00115 0.00007 0.00000 0.00438 0.00469 0.00584 D34 3.13800 0.00013 0.00000 0.00568 0.00586 -3.13933 D35 3.13947 -0.00003 0.00000 0.00146 0.00150 3.14098 D36 -0.00686 0.00002 0.00000 0.00276 0.00267 -0.00420 D37 -0.55662 -0.00243 0.00000 -0.07030 -0.07091 -0.62754 D38 1.30722 -0.00121 0.00000 -0.04786 -0.04841 1.25881 D39 -2.31576 -0.00242 0.00000 -0.07108 -0.07126 -2.38703 D40 -2.72051 -0.00307 0.00000 -0.08589 -0.08575 -2.80626 D41 -0.85666 -0.00185 0.00000 -0.06345 -0.06325 -0.91991 D42 1.80354 -0.00306 0.00000 -0.08667 -0.08610 1.71743 D43 1.71908 -0.00158 0.00000 -0.05919 -0.05954 1.65954 D44 -2.70026 -0.00036 0.00000 -0.03675 -0.03704 -2.73730 D45 -0.04006 -0.00157 0.00000 -0.05997 -0.05989 -0.09995 D46 0.58926 0.00211 0.00000 0.07078 0.07217 0.66142 D47 -1.56521 0.00063 0.00000 0.04050 0.04160 -1.52360 D48 2.26353 0.00091 0.00000 0.04340 0.04416 2.30769 D49 2.73188 0.00267 0.00000 0.08389 0.08461 2.81649 D50 0.57741 0.00119 0.00000 0.05361 0.05405 0.63146 D51 -1.87704 0.00147 0.00000 0.05651 0.05660 -1.82043 D52 -1.57916 0.00216 0.00000 0.08085 0.08037 -1.49879 D53 2.54956 0.00068 0.00000 0.05057 0.04981 2.59937 D54 0.09511 0.00096 0.00000 0.05347 0.05237 0.14748 Item Value Threshold Converged? Maximum Force 0.008320 0.000450 NO RMS Force 0.001636 0.000300 NO Maximum Displacement 0.293775 0.001800 NO RMS Displacement 0.070928 0.001200 NO Predicted change in Energy=-7.199269D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.924148 -1.384204 0.070568 2 6 0 0.734911 -0.631981 -0.308507 3 6 0 0.812609 0.817501 -0.298262 4 6 0 2.104441 1.420932 0.054685 5 6 0 3.196038 0.671375 0.328164 6 6 0 3.103290 -0.773791 0.339998 7 1 0 1.838975 -2.471799 0.086992 8 1 0 2.152161 2.510479 0.061625 9 1 0 4.161841 1.123376 0.550591 10 1 0 4.004206 -1.342759 0.566788 11 6 0 -0.266262 1.640300 -0.460104 12 1 0 -0.212562 2.647572 -0.054529 13 1 0 -1.146159 1.469843 -1.060364 14 6 0 -0.454979 -1.316112 -0.522262 15 1 0 -0.516091 -2.336100 -0.131457 16 1 0 -1.044733 -1.194901 -1.431456 17 16 0 -1.918143 -0.196770 0.596876 18 8 0 -2.024373 -0.600740 1.959269 19 8 0 -2.982723 -0.052518 -0.350541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457334 0.000000 3 C 2.493805 1.451600 0.000000 4 C 2.810969 2.494388 1.468853 0.000000 5 C 2.430940 2.856788 2.468703 1.352113 0.000000 6 C 1.354833 2.459652 2.861260 2.428150 1.448188 7 H 1.091048 2.181813 3.467181 3.901906 3.432103 8 H 3.901362 3.467081 2.188628 1.090614 2.131437 9 H 3.394945 3.945019 3.468640 2.137137 1.089290 10 H 2.138830 3.458271 3.949852 3.392542 2.183304 11 C 3.771888 2.487688 1.366439 2.435850 3.680721 12 H 4.564691 3.423110 2.111762 2.623943 3.958581 13 H 4.341818 2.919140 2.200710 3.436878 4.628201 14 C 2.452821 1.389088 2.491839 3.791426 4.243025 15 H 2.627107 2.121409 3.426146 4.584444 4.799591 16 H 3.332592 2.178308 2.963716 4.355284 4.956147 17 S 4.055885 2.836869 3.047463 4.369452 5.194298 18 O 4.446552 3.571756 3.893113 4.976114 5.615290 19 O 5.101774 3.762758 3.894125 5.311732 6.257935 6 7 8 9 10 6 C 0.000000 7 H 2.132073 0.000000 8 H 3.430535 4.992176 0.000000 9 H 2.182687 4.305335 2.490372 0.000000 10 H 1.089407 2.488606 4.304963 2.471221 0.000000 11 C 4.221597 4.651957 2.622629 4.571303 5.309430 12 H 4.780821 5.516955 2.371540 4.671696 5.838657 13 H 5.005270 5.075824 3.636028 5.557884 6.089714 14 C 3.701201 2.639892 4.667001 5.330773 4.590324 15 H 3.970265 2.369066 5.535899 5.858004 4.680530 16 H 4.530064 3.500275 5.116568 6.034180 5.432000 17 S 5.061001 4.421728 4.917628 6.221827 6.032281 18 O 5.380048 4.683134 5.542939 6.574663 6.231642 19 O 6.167385 5.412312 5.753770 7.296544 7.164034 11 12 13 14 15 11 C 0.000000 12 H 1.087185 0.000000 13 H 1.078697 1.808412 0.000000 14 C 2.963081 3.998541 2.920415 0.000000 15 H 3.997773 4.993500 3.968004 1.094002 0.000000 16 H 3.096435 4.165698 2.692370 1.090475 1.808810 17 S 2.687145 3.379884 2.473864 2.155515 2.659502 18 O 3.737190 4.229607 3.765203 3.022044 3.107656 19 O 3.202623 3.879678 2.488854 2.831191 3.368533 16 17 18 19 16 H 0.000000 17 S 2.423478 0.000000 18 O 3.579070 1.424988 0.000000 19 O 2.495841 1.432389 2.560118 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 1.765109 -1.434960 -0.245627 2 6 0 0.660740 -0.533860 -0.549287 3 6 0 0.842554 0.881612 -0.283720 4 6 0 2.149074 1.307916 0.234741 5 6 0 3.163326 0.435341 0.429974 6 6 0 2.965411 -0.978378 0.186093 7 1 0 1.600375 -2.498887 -0.422565 8 1 0 2.275156 2.372909 0.433063 9 1 0 4.142866 0.761903 0.776976 10 1 0 3.806024 -1.649944 0.356902 11 6 0 -0.160976 1.806213 -0.355796 12 1 0 -0.060825 2.722562 0.220611 13 1 0 -1.010034 1.812899 -1.021110 14 6 0 -0.559226 -1.071360 -0.939596 15 1 0 -0.719447 -2.134120 -0.735366 16 1 0 -1.078278 -0.749994 -1.843169 17 16 0 -2.006982 -0.040152 0.279772 18 8 0 -2.230578 -0.658288 1.544092 19 8 0 -2.994445 0.349534 -0.681892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1086283 0.6279800 0.5646215 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 332.9097834645 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000610 -0.003745 -0.007832 Ang= 1.00 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) = 0.152209116362E-01 A.U. after 17 cycles NFock= 16 Conv=0.81D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001759243 0.000007821 0.002661914 2 6 0.000976254 -0.000739352 -0.001271337 3 6 0.002120206 0.001836433 -0.001548515 4 6 -0.002547129 -0.000115205 0.001904303 5 6 0.000482083 -0.001887443 0.000689641 6 6 0.000756472 0.001565958 0.000024448 7 1 -0.000118284 0.000118806 0.000195454 8 1 -0.000004030 -0.000110866 -0.000426438 9 1 0.000014987 -0.000108250 -0.000001091 10 1 -0.000053942 0.000130807 0.000165915 11 6 -0.002343480 -0.003730973 0.005063925 12 1 -0.002304610 0.001425846 -0.004718461 13 1 0.001162003 -0.001665681 -0.000383422 14 6 0.002333339 -0.004018012 -0.000817357 15 1 -0.000828263 -0.001359676 -0.003832635 16 1 -0.001614573 0.004081116 0.001018908 17 16 0.002742948 0.003761399 -0.000029216 18 8 0.002025264 0.000053163 -0.000559116 19 8 -0.001040003 0.000754109 0.001863082 ------------------------------------------------------------------- Cartesian Forces: Max 0.005063925 RMS 0.001925058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004811892 RMS 0.001171845 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 --- -0.04149 0.00420 0.00579 0.01138 0.01215 Eigenvalues --- 0.01369 0.01397 0.01860 0.02293 0.02405 Eigenvalues --- 0.02514 0.02694 0.02763 0.02960 0.03329 Eigenvalues --- 0.03536 0.03750 0.03867 0.04833 0.05427 Eigenvalues --- 0.05619 0.05999 0.06190 0.07189 0.08836 Eigenvalues --- 0.10911 0.11082 0.11171 0.11419 0.12034 Eigenvalues --- 0.15089 0.15445 0.16278 0.23126 0.25582 Eigenvalues --- 0.25698 0.26187 0.26496 0.27011 0.27109 Eigenvalues --- 0.27793 0.28133 0.37471 0.39286 0.46365 Eigenvalues --- 0.49372 0.51385 0.52296 0.53400 0.53955 Eigenvalues --- 0.68194 Eigenvectors required to have negative eigenvalues: R15 R18 D27 D24 D14 1 0.64177 0.42032 0.27250 0.27119 -0.19175 D17 A31 A24 D41 D15 1 -0.18957 -0.15364 -0.13434 -0.13294 -0.12448 RFO step: Lambda0=9.799672604D-06 Lambda=-8.72316885D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.07774575 RMS(Int)= 0.00598862 Iteration 2 RMS(Cart)= 0.00811422 RMS(Int)= 0.00093352 Iteration 3 RMS(Cart)= 0.00001803 RMS(Int)= 0.00093345 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00093345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75396 -0.00058 0.00000 -0.00444 -0.00442 2.74955 R2 2.56026 0.00065 0.00000 0.00590 0.00610 2.56636 R3 2.06178 -0.00011 0.00000 -0.00085 -0.00085 2.06093 R4 2.74313 0.00085 0.00000 0.00929 0.00903 2.75216 R5 2.62500 0.00013 0.00000 -0.00894 -0.00824 2.61676 R6 2.77573 -0.00149 0.00000 -0.00834 -0.00852 2.76721 R7 2.58219 0.00034 0.00000 0.00427 0.00351 2.58571 R8 2.55512 0.00107 0.00000 0.00745 0.00740 2.56253 R9 2.06096 -0.00011 0.00000 -0.00058 -0.00058 2.06038 R10 2.73668 -0.00133 0.00000 -0.00347 -0.00331 2.73336 R11 2.05846 -0.00003 0.00000 0.00012 0.00012 2.05858 R12 2.05868 -0.00008 0.00000 -0.00015 -0.00015 2.05854 R13 2.05448 -0.00055 0.00000 0.00168 0.00168 2.05616 R14 2.03844 -0.00047 0.00000 0.00071 0.00071 2.03915 R15 5.07797 -0.00481 0.00000 -0.25066 -0.24996 4.82801 R16 2.06736 -0.00006 0.00000 -0.00691 -0.00691 2.06046 R17 2.06070 0.00048 0.00000 -0.00169 -0.00169 2.05901 R18 4.07333 0.00090 0.00000 0.07955 0.07883 4.15217 R19 2.69284 -0.00070 0.00000 -0.00110 -0.00110 2.69174 R20 2.70682 -0.00038 0.00000 -0.00025 -0.00025 2.70658 A1 2.12867 -0.00018 0.00000 -0.00463 -0.00467 2.12401 A2 2.04288 0.00002 0.00000 0.00269 0.00270 2.04558 A3 2.11072 0.00017 0.00000 0.00227 0.00226 2.11297 A4 2.05997 0.00012 0.00000 0.00329 0.00282 2.06278 A5 2.07696 -0.00012 0.00000 0.01669 0.01741 2.09437 A6 2.13971 -0.00006 0.00000 -0.02166 -0.02201 2.11771 A7 2.04765 -0.00012 0.00000 0.00027 0.00095 2.04861 A8 2.16298 0.00019 0.00000 -0.01493 -0.01663 2.14635 A9 2.06631 -0.00012 0.00000 0.01375 0.01465 2.08095 A10 2.13045 0.00002 0.00000 -0.00284 -0.00323 2.12722 A11 2.03804 -0.00012 0.00000 0.00382 0.00400 2.04204 A12 2.11438 0.00011 0.00000 -0.00085 -0.00065 2.11373 A13 2.09804 0.00017 0.00000 0.00287 0.00276 2.10080 A14 2.12595 0.00002 0.00000 -0.00296 -0.00291 2.12304 A15 2.05918 -0.00019 0.00000 0.00009 0.00015 2.05933 A16 2.09869 -0.00002 0.00000 0.00135 0.00149 2.10019 A17 2.12449 0.00011 0.00000 -0.00181 -0.00188 2.12260 A18 2.06000 -0.00009 0.00000 0.00047 0.00040 2.06040 A19 2.06542 0.00081 0.00000 0.00706 0.00770 2.07312 A20 2.23292 -0.00010 0.00000 0.01433 0.01215 2.24507 A21 1.59792 -0.00106 0.00000 0.00052 -0.00216 1.59576 A22 1.97609 -0.00081 0.00000 -0.03072 -0.03139 1.94470 A23 2.11417 0.00033 0.00000 -0.01179 -0.01142 2.10275 A24 1.16953 0.00133 0.00000 0.07488 0.07640 1.24592 A25 2.03987 0.00073 0.00000 0.02602 0.02540 2.06528 A26 2.13746 0.00061 0.00000 0.01562 0.01317 2.15063 A27 1.81915 -0.00275 0.00000 -0.08496 -0.08496 1.73419 A28 1.95116 -0.00037 0.00000 0.00258 0.00221 1.95338 A29 1.83462 0.00142 0.00000 0.03454 0.03709 1.87170 A30 1.57885 -0.00016 0.00000 -0.02089 -0.02244 1.55642 A31 1.30104 0.00123 0.00000 0.01889 0.01605 1.31710 A32 2.23408 0.00015 0.00000 -0.00311 -0.00220 2.23188 A33 1.69901 -0.00083 0.00000 -0.00750 -0.00778 1.69123 A34 1.98207 0.00012 0.00000 0.00667 0.00783 1.98990 A35 1.78583 -0.00023 0.00000 0.00488 0.00519 1.79102 A36 2.22121 0.00007 0.00000 -0.00559 -0.00622 2.21499 D1 -0.07754 -0.00012 0.00000 -0.00325 -0.00396 -0.08150 D2 -3.09975 0.00044 0.00000 0.01350 0.01306 -3.08668 D3 3.10965 -0.00033 0.00000 -0.01150 -0.01182 3.09783 D4 0.08744 0.00023 0.00000 0.00525 0.00520 0.09265 D5 0.05900 -0.00002 0.00000 -0.00604 -0.00586 0.05314 D6 -3.07888 -0.00014 0.00000 -0.01021 -0.00994 -3.08882 D7 -3.12994 0.00020 0.00000 0.00253 0.00231 -3.12764 D8 0.01537 0.00009 0.00000 -0.00164 -0.00177 0.01359 D9 0.03296 0.00023 0.00000 0.01482 0.01565 0.04862 D10 -2.98657 0.00070 0.00000 0.02263 0.02409 -2.96248 D11 3.05060 -0.00036 0.00000 0.00029 0.00129 3.05189 D12 0.03106 0.00012 0.00000 0.00810 0.00973 0.04079 D13 0.28915 -0.00198 0.00000 -0.06198 -0.06069 0.22845 D14 -2.23576 -0.00360 0.00000 -0.14242 -0.14204 -2.37780 D15 2.30457 -0.00172 0.00000 -0.06363 -0.06066 2.24391 D16 -2.72733 -0.00141 0.00000 -0.04638 -0.04502 -2.77235 D17 1.03094 -0.00302 0.00000 -0.12681 -0.12636 0.90458 D18 -0.71191 -0.00115 0.00000 -0.04802 -0.04499 -0.75689 D19 0.02906 -0.00022 0.00000 -0.01824 -0.01858 0.01048 D20 -3.13942 -0.00015 0.00000 -0.01270 -0.01265 3.13111 D21 3.05557 -0.00065 0.00000 -0.02762 -0.02891 3.02666 D22 -0.11291 -0.00057 0.00000 -0.02208 -0.02298 -0.13589 D23 2.71706 0.00176 0.00000 0.06542 0.06504 2.78210 D24 -0.57674 0.00086 0.00000 -0.01788 -0.01773 -0.59447 D25 0.49992 0.00174 0.00000 0.07632 0.07710 0.57702 D26 -0.30126 0.00224 0.00000 0.07422 0.07457 -0.22669 D27 2.68812 0.00134 0.00000 -0.00908 -0.00820 2.67993 D28 -2.51841 0.00222 0.00000 0.08511 0.08663 -2.43177 D29 -0.05002 0.00009 0.00000 0.00945 0.00926 -0.04076 D30 3.09828 0.00010 0.00000 0.00988 0.01003 3.10831 D31 3.11962 0.00001 0.00000 0.00360 0.00302 3.12264 D32 -0.01526 0.00003 0.00000 0.00403 0.00379 -0.01147 D33 0.00584 0.00003 0.00000 0.00295 0.00327 0.00911 D34 -3.13933 0.00014 0.00000 0.00696 0.00720 -3.13213 D35 3.14098 0.00002 0.00000 0.00252 0.00252 -3.13969 D36 -0.00420 0.00013 0.00000 0.00654 0.00645 0.00225 D37 -0.62754 -0.00200 0.00000 -0.08266 -0.08308 -0.71062 D38 1.25881 -0.00095 0.00000 -0.06026 -0.06135 1.19746 D39 -2.38703 -0.00207 0.00000 -0.09115 -0.09160 -2.47863 D40 -2.80626 -0.00237 0.00000 -0.08655 -0.08596 -2.89222 D41 -0.91991 -0.00132 0.00000 -0.06416 -0.06424 -0.98415 D42 1.71743 -0.00244 0.00000 -0.09504 -0.09449 1.62295 D43 1.65954 -0.00199 0.00000 -0.09161 -0.09100 1.56854 D44 -2.73730 -0.00094 0.00000 -0.06921 -0.06927 -2.80657 D45 -0.09995 -0.00206 0.00000 -0.10010 -0.09952 -0.19947 D46 0.66142 0.00170 0.00000 0.07638 0.07799 0.73942 D47 -1.52360 0.00112 0.00000 0.07357 0.07490 -1.44870 D48 2.30769 0.00112 0.00000 0.07093 0.07172 2.37941 D49 2.81649 0.00187 0.00000 0.08103 0.08181 2.89830 D50 0.63146 0.00129 0.00000 0.07823 0.07872 0.71018 D51 -1.82043 0.00129 0.00000 0.07558 0.07554 -1.74489 D52 -1.49879 0.00161 0.00000 0.08174 0.08149 -1.41730 D53 2.59937 0.00103 0.00000 0.07894 0.07839 2.67776 D54 0.14748 0.00103 0.00000 0.07629 0.07521 0.22269 Item Value Threshold Converged? Maximum Force 0.004812 0.000450 NO RMS Force 0.001172 0.000300 NO Maximum Displacement 0.410857 0.001800 NO RMS Displacement 0.081205 0.001200 NO Predicted change in Energy=-5.152121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.921547 -1.403144 0.063559 2 6 0 0.741387 -0.661004 -0.352935 3 6 0 0.798049 0.793989 -0.324235 4 6 0 2.067790 1.410861 0.065043 5 6 0 3.158851 0.668437 0.376833 6 6 0 3.083380 -0.776018 0.381647 7 1 0 1.847656 -2.491165 0.075906 8 1 0 2.106331 2.500445 0.074722 9 1 0 4.110106 1.131564 0.636282 10 1 0 3.980097 -1.334971 0.646432 11 6 0 -0.304626 1.585788 -0.495696 12 1 0 -0.273254 2.612488 -0.136806 13 1 0 -1.168197 1.412386 -1.119054 14 6 0 -0.443860 -1.330662 -0.606353 15 1 0 -0.531362 -2.368220 -0.282819 16 1 0 -1.077346 -1.118158 -1.467004 17 16 0 -1.801410 -0.141116 0.646590 18 8 0 -1.806957 -0.522335 2.019023 19 8 0 -2.941582 0.030535 -0.203062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454997 0.000000 3 C 2.498005 1.456379 0.000000 4 C 2.817804 2.495331 1.464346 0.000000 5 C 2.433210 2.853789 2.465897 1.356032 0.000000 6 C 1.358059 2.457188 2.861107 2.431893 1.446434 7 H 1.090597 2.181106 3.471891 3.908246 3.434075 8 H 3.907977 3.469975 2.186953 1.090308 2.134320 9 H 3.397432 3.942096 3.465007 2.139013 1.089351 10 H 2.140565 3.455750 3.949696 3.396252 2.181919 11 C 3.768598 2.482458 1.368297 2.444051 3.687616 12 H 4.580677 3.433942 2.118905 2.639154 3.977751 13 H 4.344226 2.921026 2.209134 3.445823 4.638370 14 C 2.459509 1.384728 2.477109 3.778241 4.235868 15 H 2.658591 2.130584 3.430541 4.599788 4.824323 16 H 3.378935 2.181267 2.911930 4.316826 4.953486 17 S 3.974047 2.781214 2.928158 4.209221 5.033124 18 O 4.301326 3.484174 3.742943 4.750679 5.364137 19 O 5.077061 3.750326 3.818689 5.202979 6.161045 6 7 8 9 10 6 C 0.000000 7 H 2.135935 0.000000 8 H 3.432789 4.998308 0.000000 9 H 2.181255 4.307768 2.490843 0.000000 10 H 1.089330 2.491905 4.306770 2.469979 0.000000 11 C 4.222138 4.645492 2.640964 4.580126 5.309816 12 H 4.797683 5.530894 2.391595 4.690911 5.855501 13 H 5.011699 5.075530 3.651234 5.569609 6.096707 14 C 3.704753 2.657685 4.652389 5.324030 4.597922 15 H 4.005369 2.409050 5.548798 5.885274 4.720632 16 H 4.565766 3.580692 5.060337 6.032803 5.485559 17 S 4.932998 4.377682 4.751349 6.046970 5.903483 18 O 5.163405 4.583470 5.313316 6.297538 6.002864 19 O 6.106765 5.419741 5.626637 7.186311 7.106046 11 12 13 14 15 11 C 0.000000 12 H 1.088072 0.000000 13 H 1.079072 1.790525 0.000000 14 C 2.921868 3.974672 2.883026 0.000000 15 H 3.966220 4.989528 3.924007 1.090347 0.000000 16 H 2.975207 4.041498 2.555968 1.089579 1.806391 17 S 2.554873 3.245197 2.435533 2.197232 2.727053 18 O 3.609015 4.102068 3.741481 3.066598 3.214485 19 O 3.075383 3.713603 2.427642 2.872998 3.401404 16 17 18 19 16 H 0.000000 17 S 2.438474 0.000000 18 O 3.611055 1.424406 0.000000 19 O 2.528324 1.432258 2.555523 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 1.764289 -1.422001 -0.250173 2 6 0 0.652246 -0.555391 -0.609850 3 6 0 0.777451 0.870921 -0.343396 4 6 0 2.046602 1.342919 0.214084 5 6 0 3.076879 0.497805 0.465345 6 6 0 2.931189 -0.922312 0.232506 7 1 0 1.636978 -2.492066 -0.417964 8 1 0 2.137281 2.413120 0.401754 9 1 0 4.029904 0.857468 0.851442 10 1 0 3.779863 -1.567744 0.455686 11 6 0 -0.271437 1.743211 -0.449124 12 1 0 -0.214439 2.696669 0.071999 13 1 0 -1.098539 1.721482 -1.141820 14 6 0 -0.544400 -1.105848 -1.037057 15 1 0 -0.703749 -2.174545 -0.890935 16 1 0 -1.107512 -0.723203 -1.887746 17 16 0 -1.923747 -0.051614 0.309726 18 8 0 -2.040074 -0.643915 1.599912 19 8 0 -2.994521 0.318767 -0.566416 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0709639 0.6548061 0.5926729 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 334.6157226391 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.008624 -0.006333 -0.009630 Ang= 1.65 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) = 0.101880471321E-01 A.U. after 18 cycles NFock= 17 Conv=0.44D-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 0.001239424 0.001428204 0.002140196 2 6 0.002215771 0.002979406 -0.001350448 3 6 0.002740810 -0.002442521 -0.001800160 4 6 0.000362046 -0.001756627 0.002369389 5 6 -0.001942391 0.000234806 -0.000189044 6 6 -0.001953633 -0.000196409 -0.000411303 7 1 -0.000012263 0.000141292 0.000031412 8 1 0.000004372 -0.000154078 -0.000353075 9 1 -0.000025451 -0.000079167 -0.000104455 10 1 -0.000101355 0.000087594 0.000101742 11 6 -0.002205880 -0.000925977 0.004977695 12 1 -0.001752934 0.000248497 -0.002189837 13 1 0.001488204 -0.002240801 -0.002263454 14 6 -0.000884897 -0.001640612 0.001221228 15 1 -0.000654756 -0.000936009 -0.002824309 16 1 -0.000639914 0.002644338 0.000748550 17 16 0.000856322 0.002008212 -0.001821612 18 8 0.002494703 0.000494871 -0.000058498 19 8 -0.001228176 0.000104981 0.001775983 ------------------------------------------------------------------- Cartesian Forces: Max 0.004977695 RMS 0.001620317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003160285 RMS 0.000939575 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 --- -0.04152 0.00373 0.00529 0.01138 0.01216 Eigenvalues --- 0.01365 0.01457 0.01871 0.02290 0.02384 Eigenvalues --- 0.02569 0.02705 0.02763 0.02960 0.03345 Eigenvalues --- 0.03558 0.03754 0.03855 0.04904 0.05478 Eigenvalues --- 0.05640 0.05983 0.06170 0.07181 0.08851 Eigenvalues --- 0.10909 0.11010 0.11175 0.11469 0.11819 Eigenvalues --- 0.15083 0.15442 0.16236 0.23167 0.25581 Eigenvalues --- 0.25699 0.26181 0.26496 0.27004 0.27095 Eigenvalues --- 0.27792 0.28134 0.37178 0.39297 0.46235 Eigenvalues --- 0.49372 0.51385 0.52248 0.53397 0.53957 Eigenvalues --- 0.68197 Eigenvectors required to have negative eigenvalues: R15 R18 D24 D27 D17 1 0.65527 0.41240 0.27489 0.27484 -0.18555 D14 A31 A24 D41 D18 1 -0.18485 -0.15800 -0.13699 -0.12843 -0.12311 RFO step: Lambda0=1.871241381D-05 Lambda=-6.17099354D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.10700457 RMS(Int)= 0.00540815 Iteration 2 RMS(Cart)= 0.00681170 RMS(Int)= 0.00123952 Iteration 3 RMS(Cart)= 0.00001448 RMS(Int)= 0.00123947 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74955 -0.00044 0.00000 0.00799 0.00800 2.75754 R2 2.56636 -0.00247 0.00000 -0.01296 -0.01268 2.55368 R3 2.06093 -0.00014 0.00000 -0.00065 -0.00065 2.06028 R4 2.75216 -0.00298 0.00000 -0.01313 -0.01343 2.73872 R5 2.61676 0.00142 0.00000 -0.00205 -0.00101 2.61575 R6 2.76721 -0.00113 0.00000 0.00237 0.00211 2.76932 R7 2.58571 0.00105 0.00000 0.00571 0.00465 2.59035 R8 2.56253 -0.00221 0.00000 -0.01208 -0.01210 2.55043 R9 2.06038 -0.00016 0.00000 -0.00052 -0.00052 2.05986 R10 2.73336 -0.00105 0.00000 0.00873 0.00898 2.74235 R11 2.05858 -0.00008 0.00000 0.00055 0.00055 2.05912 R12 2.05854 -0.00010 0.00000 0.00028 0.00028 2.05881 R13 2.05616 -0.00054 0.00000 -0.00167 -0.00167 2.05448 R14 2.03915 0.00048 0.00000 0.00563 0.00563 2.04478 R15 4.82801 -0.00316 0.00000 -0.21130 -0.21043 4.61758 R16 2.06046 0.00011 0.00000 -0.00638 -0.00638 2.05408 R17 2.05901 0.00030 0.00000 -0.00169 -0.00169 2.05732 R18 4.15217 -0.00043 0.00000 0.08885 0.08794 4.24011 R19 2.69174 -0.00020 0.00000 0.00021 0.00021 2.69195 R20 2.70658 -0.00006 0.00000 -0.00087 -0.00087 2.70571 A1 2.12401 -0.00002 0.00000 -0.00514 -0.00522 2.11878 A2 2.04558 -0.00001 0.00000 -0.00225 -0.00225 2.04333 A3 2.11297 0.00003 0.00000 0.00783 0.00782 2.12080 A4 2.06278 -0.00001 0.00000 0.00191 0.00127 2.06405 A5 2.09437 -0.00018 0.00000 0.01298 0.01418 2.10855 A6 2.11771 0.00010 0.00000 -0.01875 -0.01977 2.09794 A7 2.04861 0.00007 0.00000 0.00454 0.00557 2.05418 A8 2.14635 -0.00023 0.00000 -0.02380 -0.02658 2.11977 A9 2.08095 0.00011 0.00000 0.01789 0.01945 2.10041 A10 2.12722 0.00003 0.00000 -0.00557 -0.00613 2.12109 A11 2.04204 -0.00011 0.00000 -0.00135 -0.00108 2.04096 A12 2.11373 0.00008 0.00000 0.00691 0.00721 2.12094 A13 2.10080 0.00002 0.00000 0.00292 0.00282 2.10362 A14 2.12304 0.00004 0.00000 0.00294 0.00298 2.12602 A15 2.05933 -0.00006 0.00000 -0.00584 -0.00580 2.05353 A16 2.10019 -0.00009 0.00000 0.00215 0.00238 2.10257 A17 2.12260 0.00008 0.00000 0.00357 0.00345 2.12605 A18 2.06040 0.00001 0.00000 -0.00572 -0.00584 2.05455 A19 2.07312 0.00057 0.00000 0.01765 0.01789 2.09102 A20 2.24507 -0.00071 0.00000 -0.01054 -0.01399 2.23109 A21 1.59576 -0.00035 0.00000 -0.01335 -0.01732 1.57844 A22 1.94470 -0.00001 0.00000 -0.01985 -0.01833 1.92636 A23 2.10275 -0.00057 0.00000 -0.05176 -0.05074 2.05201 A24 1.24592 0.00122 0.00000 0.11232 0.11605 1.36197 A25 2.06528 0.00015 0.00000 0.02393 0.02379 2.08907 A26 2.15063 0.00032 0.00000 0.01022 0.00748 2.15812 A27 1.73419 -0.00116 0.00000 -0.08361 -0.08398 1.65021 A28 1.95338 -0.00017 0.00000 0.00187 0.00171 1.95509 A29 1.87170 0.00099 0.00000 0.04082 0.04366 1.91537 A30 1.55642 -0.00029 0.00000 -0.02385 -0.02555 1.53087 A31 1.31710 0.00012 0.00000 -0.00228 -0.00633 1.31077 A32 2.23188 -0.00078 0.00000 -0.05210 -0.05072 2.18115 A33 1.69123 0.00041 0.00000 0.04370 0.04386 1.73509 A34 1.98990 0.00037 0.00000 0.01032 0.01126 2.00116 A35 1.79102 0.00012 0.00000 0.02046 0.02099 1.81201 A36 2.21499 -0.00005 0.00000 -0.00842 -0.00936 2.20563 D1 -0.08150 0.00009 0.00000 0.01113 0.01027 -0.07123 D2 -3.08668 0.00077 0.00000 0.04406 0.04368 -3.04301 D3 3.09783 -0.00018 0.00000 -0.00227 -0.00266 3.09518 D4 0.09265 0.00051 0.00000 0.03066 0.03075 0.12340 D5 0.05314 -0.00001 0.00000 -0.00973 -0.00948 0.04366 D6 -3.08882 -0.00014 0.00000 -0.01506 -0.01476 -3.10358 D7 -3.12764 0.00026 0.00000 0.00395 0.00379 -3.12384 D8 0.01359 0.00013 0.00000 -0.00138 -0.00150 0.01210 D9 0.04862 -0.00014 0.00000 -0.00294 -0.00204 0.04658 D10 -2.96248 0.00033 0.00000 0.00787 0.00941 -2.95307 D11 3.05189 -0.00086 0.00000 -0.03371 -0.03247 3.01942 D12 0.04079 -0.00039 0.00000 -0.02290 -0.02102 0.01977 D13 0.22845 -0.00162 0.00000 -0.07839 -0.07711 0.15135 D14 -2.37780 -0.00220 0.00000 -0.15759 -0.15702 -2.53482 D15 2.24391 -0.00114 0.00000 -0.07464 -0.07121 2.17271 D16 -2.77235 -0.00090 0.00000 -0.04615 -0.04479 -2.81714 D17 0.90458 -0.00149 0.00000 -0.12535 -0.12470 0.77988 D18 -0.75689 -0.00042 0.00000 -0.04240 -0.03889 -0.79579 D19 0.01048 0.00011 0.00000 -0.00643 -0.00678 0.00370 D20 3.13111 0.00000 0.00000 -0.00684 -0.00676 3.12436 D21 3.02666 -0.00037 0.00000 -0.02003 -0.02166 3.00500 D22 -0.13589 -0.00048 0.00000 -0.02044 -0.02163 -0.15753 D23 2.78210 0.00056 0.00000 0.04743 0.04654 2.82865 D24 -0.59447 -0.00027 0.00000 -0.02747 -0.02687 -0.62133 D25 0.57702 0.00125 0.00000 0.11230 0.11299 0.69001 D26 -0.22669 0.00105 0.00000 0.05945 0.05940 -0.16729 D27 2.67993 0.00022 0.00000 -0.01545 -0.01401 2.66591 D28 -2.43177 0.00174 0.00000 0.12433 0.12584 -2.30593 D29 -0.04076 -0.00004 0.00000 0.00819 0.00789 -0.03287 D30 3.10831 -0.00008 0.00000 0.00593 0.00607 3.11438 D31 3.12264 0.00008 0.00000 0.00872 0.00797 3.13061 D32 -0.01147 0.00005 0.00000 0.00646 0.00615 -0.00532 D33 0.00911 -0.00003 0.00000 -0.00015 0.00022 0.00933 D34 -3.13213 0.00009 0.00000 0.00498 0.00529 -3.12684 D35 -3.13969 0.00001 0.00000 0.00206 0.00200 -3.13769 D36 0.00225 0.00013 0.00000 0.00720 0.00707 0.00933 D37 -0.71062 -0.00124 0.00000 -0.10626 -0.10617 -0.81678 D38 1.19746 -0.00068 0.00000 -0.09476 -0.09574 1.10173 D39 -2.47863 -0.00128 0.00000 -0.11678 -0.11690 -2.59553 D40 -2.89222 -0.00144 0.00000 -0.09545 -0.09550 -2.98773 D41 -0.98415 -0.00088 0.00000 -0.08395 -0.08507 -1.06922 D42 1.62295 -0.00148 0.00000 -0.10598 -0.10624 1.51671 D43 1.56854 -0.00217 0.00000 -0.14078 -0.13893 1.42961 D44 -2.80657 -0.00161 0.00000 -0.12928 -0.12850 -2.93506 D45 -0.19947 -0.00221 0.00000 -0.15131 -0.14967 -0.34914 D46 0.73942 0.00078 0.00000 0.08795 0.08929 0.82870 D47 -1.44870 0.00159 0.00000 0.14583 0.14745 -1.30125 D48 2.37941 0.00121 0.00000 0.12853 0.12914 2.50855 D49 2.89830 0.00079 0.00000 0.09099 0.09141 2.98971 D50 0.71018 0.00160 0.00000 0.14887 0.14958 0.85976 D51 -1.74489 0.00122 0.00000 0.13156 0.13127 -1.61363 D52 -1.41730 0.00062 0.00000 0.08975 0.08907 -1.32823 D53 2.67776 0.00143 0.00000 0.14763 0.14724 2.82500 D54 0.22269 0.00105 0.00000 0.13032 0.12892 0.35161 Item Value Threshold Converged? Maximum Force 0.003160 0.000450 NO RMS Force 0.000940 0.000300 NO Maximum Displacement 0.605851 0.001800 NO RMS Displacement 0.108820 0.001200 NO Predicted change in Energy=-4.386314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.917105 -1.419290 0.040038 2 6 0 0.746998 -0.677127 -0.417561 3 6 0 0.787941 0.770524 -0.362661 4 6 0 2.029680 1.399917 0.095077 5 6 0 3.104092 0.664718 0.450911 6 6 0 3.045487 -0.785110 0.428260 7 1 0 1.848880 -2.507378 0.032162 8 1 0 2.052549 2.489512 0.115805 9 1 0 4.037801 1.128307 0.768067 10 1 0 3.934753 -1.333094 0.737906 11 6 0 -0.337711 1.526117 -0.565046 12 1 0 -0.358230 2.563169 -0.239353 13 1 0 -1.156598 1.328283 -1.244101 14 6 0 -0.440048 -1.329895 -0.701836 15 1 0 -0.549551 -2.381832 -0.450952 16 1 0 -1.119889 -1.026869 -1.496333 17 16 0 -1.669046 -0.083908 0.702295 18 8 0 -1.486354 -0.388175 2.081896 19 8 0 -2.921261 0.061832 0.023498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459230 0.000000 3 C 2.496490 1.449270 0.000000 4 C 2.821990 2.494431 1.465461 0.000000 5 C 2.433278 2.847926 2.457163 1.349629 0.000000 6 C 1.351350 2.451555 2.853431 2.432533 1.451188 7 H 1.090253 2.183166 3.467869 3.911982 3.437019 8 H 3.911881 3.466489 2.187026 1.090032 2.132583 9 H 3.393764 3.936330 3.459501 2.135238 1.089641 10 H 2.136669 3.453574 3.941939 3.392916 2.182570 11 C 3.758423 2.460210 1.370756 2.460941 3.690554 12 H 4.595126 3.428237 2.131312 2.677147 4.008523 13 H 4.318081 2.885917 2.206641 3.457007 4.633235 14 C 2.472759 1.384195 2.456574 3.766497 4.227083 15 H 2.692944 2.142001 3.425496 4.610011 4.841893 16 H 3.426042 2.184339 2.855810 4.282717 4.949267 17 S 3.883594 2.728232 2.810866 4.031256 4.838024 18 O 4.100722 3.364319 3.534242 4.416698 4.984064 19 O 5.060017 3.767853 3.795990 5.129075 6.070504 6 7 8 9 10 6 C 0.000000 7 H 2.134237 0.000000 8 H 3.436088 5.001738 0.000000 9 H 2.182046 4.307103 2.493903 0.000000 10 H 1.089477 2.495572 4.306044 2.463742 0.000000 11 C 4.215976 4.626761 2.665526 4.591356 5.303463 12 H 4.820992 5.536741 2.437912 4.732739 5.879252 13 H 4.992068 5.037266 3.673748 5.574101 6.077264 14 C 3.704438 2.676642 4.633513 5.315497 4.605621 15 H 4.030735 2.449823 5.551767 5.903464 4.756281 16 H 4.594874 3.652643 5.002828 6.031092 5.534890 17 S 4.774264 4.324128 4.562535 5.834543 5.741454 18 O 4.840419 4.451541 4.966934 5.877258 5.664590 19 O 6.040134 5.418040 5.535425 7.079569 7.032860 11 12 13 14 15 11 C 0.000000 12 H 1.087186 0.000000 13 H 1.082049 1.780970 0.000000 14 C 2.861117 3.921293 2.805960 0.000000 15 H 3.915349 4.953223 3.842206 1.086970 0.000000 16 H 2.827868 3.879239 2.368905 1.088685 1.803894 17 S 2.443519 3.100316 2.458728 2.243769 2.804229 18 O 3.462687 3.920625 3.757290 3.119416 3.356723 19 O 3.027415 3.590947 2.514903 2.935887 3.438256 16 17 18 19 16 H 0.000000 17 S 2.454529 0.000000 18 O 3.653211 1.424519 0.000000 19 O 2.596169 1.431798 2.549209 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 1.758810 -1.409529 -0.240610 2 6 0 0.640177 -0.581390 -0.679015 3 6 0 0.710572 0.847040 -0.444463 4 6 0 1.932209 1.377489 0.166932 5 6 0 2.962526 0.571538 0.499176 6 6 0 2.872255 -0.862397 0.295142 7 1 0 1.666259 -2.486036 -0.386281 8 1 0 1.978677 2.455353 0.322560 9 1 0 3.882748 0.964069 0.930949 10 1 0 3.725382 -1.471242 0.592539 11 6 0 -0.380889 1.656287 -0.625583 12 1 0 -0.399788 2.646531 -0.177215 13 1 0 -1.155690 1.567572 -1.375678 14 6 0 -0.539326 -1.157693 -1.117930 15 1 0 -0.689933 -2.228302 -1.005604 16 1 0 -1.156012 -0.739852 -1.911872 17 16 0 -1.832585 -0.052733 0.345301 18 8 0 -1.751845 -0.526981 1.686131 19 8 0 -3.031692 0.212926 -0.390644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0283226 0.6855628 0.6301341 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 336.6458049798 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999579 0.024519 -0.010789 -0.011144 Ang= 3.33 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) = 0.616024421578E-02 A.U. after 18 cycles NFock= 17 Conv=0.49D-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 -0.006547128 -0.000749696 -0.002016069 2 6 0.003463458 -0.003365153 -0.000558673 3 6 0.007175378 0.001186274 -0.001552438 4 6 -0.007792369 0.001502699 -0.001377297 5 6 0.004405260 -0.005789731 0.001459009 6 6 0.004135255 0.004956345 0.001799653 7 1 0.000042415 0.000025136 -0.000186498 8 1 -0.000096185 -0.000030777 -0.000080754 9 1 0.000045689 -0.000038872 -0.000027335 10 1 0.000002343 0.000017360 0.000066055 11 6 -0.004834027 0.001466954 0.005724463 12 1 -0.000598879 -0.000128939 -0.000450948 13 1 0.001588521 -0.002532854 -0.001879033 14 6 -0.001369435 0.001102882 0.004125677 15 1 -0.000335273 -0.000469838 -0.001654880 16 1 0.000379917 0.000832317 -0.000017623 17 16 -0.002552220 0.001316882 -0.004708781 18 8 0.003123721 0.000859746 0.000041623 19 8 -0.000236442 -0.000160735 0.001293849 ------------------------------------------------------------------- Cartesian Forces: Max 0.007792369 RMS 0.002744566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005614120 RMS 0.001147724 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 --- -0.04151 0.00379 0.00520 0.01135 0.01216 Eigenvalues --- 0.01354 0.01468 0.01865 0.02288 0.02376 Eigenvalues --- 0.02576 0.02706 0.02761 0.02961 0.03374 Eigenvalues --- 0.03568 0.03751 0.03839 0.04932 0.05532 Eigenvalues --- 0.05656 0.05949 0.06155 0.07172 0.08950 Eigenvalues --- 0.10816 0.10917 0.11190 0.11518 0.11707 Eigenvalues --- 0.15066 0.15438 0.16156 0.23288 0.25578 Eigenvalues --- 0.25700 0.26173 0.26500 0.26994 0.27073 Eigenvalues --- 0.27792 0.28134 0.36806 0.39302 0.46080 Eigenvalues --- 0.49372 0.51386 0.52180 0.53391 0.53958 Eigenvalues --- 0.68152 Eigenvectors required to have negative eigenvalues: R15 R18 D24 D27 D17 1 0.68667 0.39335 0.27996 0.27684 -0.16913 D14 A31 A24 D18 D15 1 -0.16276 -0.15829 -0.15640 -0.12284 -0.11647 RFO step: Lambda0=3.656635999D-04 Lambda=-3.76597183D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09304644 RMS(Int)= 0.00480472 Iteration 2 RMS(Cart)= 0.00516879 RMS(Int)= 0.00088776 Iteration 3 RMS(Cart)= 0.00001277 RMS(Int)= 0.00088768 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75754 -0.00279 0.00000 -0.02462 -0.02461 2.73293 R2 2.55368 0.00486 0.00000 0.02986 0.03006 2.58374 R3 2.06028 -0.00003 0.00000 -0.00104 -0.00104 2.05924 R4 2.73872 0.00091 0.00000 0.02882 0.02860 2.76733 R5 2.61575 0.00053 0.00000 -0.01098 -0.01023 2.60552 R6 2.76932 -0.00344 0.00000 -0.03175 -0.03194 2.73738 R7 2.59035 0.00318 0.00000 0.01185 0.01106 2.60141 R8 2.55043 0.00561 0.00000 0.03260 0.03259 2.58302 R9 2.05986 -0.00003 0.00000 -0.00120 -0.00120 2.05866 R10 2.74235 -0.00291 0.00000 -0.02525 -0.02506 2.71729 R11 2.05912 0.00001 0.00000 -0.00077 -0.00077 2.05835 R12 2.05881 0.00001 0.00000 -0.00047 -0.00047 2.05834 R13 2.05448 -0.00025 0.00000 -0.00683 -0.00683 2.04766 R14 2.04478 0.00044 0.00000 0.00756 0.00756 2.05234 R15 4.61758 -0.00291 0.00000 -0.07431 -0.07359 4.54399 R16 2.05408 0.00011 0.00000 -0.00738 -0.00738 2.04669 R17 2.05732 0.00001 0.00000 -0.00314 -0.00314 2.05417 R18 4.24011 -0.00091 0.00000 0.15980 0.15911 4.39922 R19 2.69195 0.00026 0.00000 0.00015 0.00015 2.69210 R20 2.70571 -0.00042 0.00000 -0.00558 -0.00558 2.70012 A1 2.11878 0.00001 0.00000 0.00005 -0.00004 2.11874 A2 2.04333 -0.00004 0.00000 0.00996 0.00999 2.05332 A3 2.12080 0.00003 0.00000 -0.00979 -0.00977 2.11102 A4 2.06405 0.00037 0.00000 -0.00258 -0.00307 2.06098 A5 2.10855 -0.00012 0.00000 0.01352 0.01439 2.12294 A6 2.09794 -0.00035 0.00000 -0.01620 -0.01706 2.08088 A7 2.05418 0.00065 0.00000 0.00551 0.00619 2.06037 A8 2.11977 -0.00113 0.00000 -0.02568 -0.02776 2.09202 A9 2.10041 0.00039 0.00000 0.01596 0.01682 2.11723 A10 2.12109 -0.00014 0.00000 -0.00258 -0.00301 2.11809 A11 2.04096 -0.00005 0.00000 0.01188 0.01209 2.05304 A12 2.12094 0.00019 0.00000 -0.00931 -0.00909 2.11185 A13 2.10362 -0.00046 0.00000 -0.00002 -0.00011 2.10351 A14 2.12602 0.00028 0.00000 -0.01061 -0.01057 2.11545 A15 2.05353 0.00018 0.00000 0.01063 0.01067 2.06420 A16 2.10257 -0.00043 0.00000 0.00087 0.00101 2.10357 A17 2.12605 0.00024 0.00000 -0.01073 -0.01080 2.11525 A18 2.05455 0.00019 0.00000 0.00984 0.00977 2.06432 A19 2.09102 0.00021 0.00000 0.02591 0.02673 2.11775 A20 2.23109 -0.00135 0.00000 -0.05629 -0.05792 2.17316 A21 1.57844 0.00091 0.00000 0.00623 0.00517 1.58361 A22 1.92636 0.00093 0.00000 0.02455 0.02535 1.95171 A23 2.05201 -0.00047 0.00000 -0.05478 -0.05489 1.99712 A24 1.36197 -0.00031 0.00000 0.04388 0.04753 1.40950 A25 2.08907 -0.00060 0.00000 0.02446 0.02409 2.11316 A26 2.15812 0.00024 0.00000 0.00286 0.00073 2.15885 A27 1.65021 0.00092 0.00000 -0.03488 -0.03434 1.61587 A28 1.95509 0.00004 0.00000 -0.00023 -0.00025 1.95484 A29 1.91537 0.00080 0.00000 0.02019 0.02103 1.93640 A30 1.53087 -0.00096 0.00000 -0.04924 -0.05016 1.48070 A31 1.31077 0.00055 0.00000 -0.03041 -0.03279 1.27798 A32 2.18115 -0.00176 0.00000 -0.09647 -0.09666 2.08449 A33 1.73509 0.00076 0.00000 0.08160 0.08207 1.81715 A34 2.00116 -0.00057 0.00000 -0.01401 -0.01812 1.98305 A35 1.81201 0.00045 0.00000 0.03713 0.03827 1.85028 A36 2.20563 0.00067 0.00000 0.01434 0.01514 2.22076 D1 -0.07123 0.00011 0.00000 0.02397 0.02340 -0.04783 D2 -3.04301 0.00082 0.00000 0.06065 0.06008 -2.98292 D3 3.09518 -0.00004 0.00000 0.01393 0.01363 3.10881 D4 0.12340 0.00067 0.00000 0.05062 0.05032 0.17372 D5 0.04366 0.00003 0.00000 -0.01050 -0.01046 0.03320 D6 -3.10358 -0.00008 0.00000 -0.01467 -0.01449 -3.11807 D7 -3.12384 0.00019 0.00000 0.00027 -0.00009 -3.12393 D8 0.01210 0.00008 0.00000 -0.00390 -0.00412 0.00798 D9 0.04658 -0.00026 0.00000 -0.02407 -0.02356 0.02302 D10 -2.95307 0.00042 0.00000 0.00815 0.00842 -2.94465 D11 3.01942 -0.00095 0.00000 -0.05754 -0.05620 2.96322 D12 0.01977 -0.00026 0.00000 -0.02531 -0.02422 -0.00445 D13 0.15135 -0.00095 0.00000 -0.05753 -0.05695 0.09440 D14 -2.53482 -0.00012 0.00000 -0.12997 -0.12943 -2.66425 D15 2.17271 0.00041 0.00000 -0.04768 -0.04631 2.12639 D16 -2.81714 -0.00030 0.00000 -0.02153 -0.02126 -2.83840 D17 0.77988 0.00053 0.00000 -0.09397 -0.09374 0.68614 D18 -0.79579 0.00106 0.00000 -0.01168 -0.01062 -0.80641 D19 0.00370 0.00033 0.00000 0.01275 0.01246 0.01617 D20 3.12436 0.00028 0.00000 0.01200 0.01204 3.13640 D21 3.00500 -0.00048 0.00000 -0.02263 -0.02380 2.98120 D22 -0.15753 -0.00052 0.00000 -0.02338 -0.02422 -0.18175 D23 2.82865 -0.00019 0.00000 0.03460 0.03474 2.86339 D24 -0.62133 -0.00093 0.00000 0.01463 0.01594 -0.60540 D25 0.69001 -0.00032 0.00000 0.08702 0.08820 0.77821 D26 -0.16729 0.00050 0.00000 0.06863 0.06880 -0.09850 D27 2.66591 -0.00024 0.00000 0.04866 0.04999 2.71590 D28 -2.30593 0.00036 0.00000 0.12104 0.12225 -2.18368 D29 -0.03287 -0.00016 0.00000 0.00069 0.00053 -0.03234 D30 3.11438 -0.00009 0.00000 0.00247 0.00255 3.11693 D31 3.13061 -0.00011 0.00000 0.00122 0.00072 3.13133 D32 -0.00532 -0.00004 0.00000 0.00300 0.00274 -0.00258 D33 0.00933 -0.00001 0.00000 -0.00183 -0.00163 0.00770 D34 -3.12684 0.00009 0.00000 0.00224 0.00235 -3.12449 D35 -3.13769 -0.00008 0.00000 -0.00361 -0.00365 -3.14135 D36 0.00933 0.00002 0.00000 0.00046 0.00032 0.00965 D37 -0.81678 0.00026 0.00000 -0.06295 -0.06339 -0.88017 D38 1.10173 -0.00002 0.00000 -0.09690 -0.09549 1.00623 D39 -2.59553 -0.00009 0.00000 -0.07882 -0.07856 -2.67410 D40 -2.98773 -0.00040 0.00000 -0.07757 -0.07839 -3.06612 D41 -1.06922 -0.00069 0.00000 -0.11152 -0.11050 -1.17971 D42 1.51671 -0.00076 0.00000 -0.09344 -0.09357 1.42314 D43 1.42961 -0.00133 0.00000 -0.12987 -0.13004 1.29958 D44 -2.93506 -0.00162 0.00000 -0.16382 -0.16214 -3.09720 D45 -0.34914 -0.00169 0.00000 -0.14574 -0.14521 -0.49435 D46 0.82870 0.00002 0.00000 0.05345 0.05420 0.88290 D47 -1.30125 0.00174 0.00000 0.17066 0.17070 -1.13055 D48 2.50855 0.00084 0.00000 0.12417 0.12458 2.63313 D49 2.98971 0.00007 0.00000 0.07057 0.07111 3.06083 D50 0.85976 0.00178 0.00000 0.18778 0.18762 1.04738 D51 -1.61363 0.00088 0.00000 0.14129 0.14150 -1.47213 D52 -1.32823 -0.00016 0.00000 0.05415 0.05379 -1.27445 D53 2.82500 0.00156 0.00000 0.17136 0.17029 2.99529 D54 0.35161 0.00065 0.00000 0.12487 0.12417 0.47578 Item Value Threshold Converged? Maximum Force 0.005614 0.000450 NO RMS Force 0.001148 0.000300 NO Maximum Displacement 0.494878 0.001800 NO RMS Displacement 0.093541 0.001200 NO Predicted change in Energy=-2.455342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.911895 -1.431080 -0.001089 2 6 0 0.761811 -0.697173 -0.480875 3 6 0 0.795342 0.764781 -0.403090 4 6 0 1.990533 1.391699 0.123044 5 6 0 3.067479 0.649232 0.519618 6 6 0 3.025924 -0.786891 0.460815 7 1 0 1.866702 -2.519365 -0.033333 8 1 0 2.010051 2.479763 0.173226 9 1 0 3.973536 1.124239 0.893596 10 1 0 3.898637 -1.342732 0.801151 11 6 0 -0.353379 1.489648 -0.626823 12 1 0 -0.429509 2.529890 -0.333170 13 1 0 -1.127157 1.212880 -1.336876 14 6 0 -0.428411 -1.328612 -0.773611 15 1 0 -0.566199 -2.383567 -0.570852 16 1 0 -1.145348 -0.956667 -1.501123 17 16 0 -1.614970 -0.026664 0.748374 18 8 0 -1.224476 -0.233398 2.102719 19 8 0 -2.945864 0.063719 0.236373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446205 0.000000 3 C 2.496017 1.464406 0.000000 4 C 2.826601 2.497571 1.448559 0.000000 5 C 2.436023 2.851298 2.455066 1.366873 0.000000 6 C 1.367258 2.453780 2.851230 2.435647 1.437927 7 H 1.089700 2.177490 3.474212 3.916148 3.433312 8 H 3.915957 3.475468 2.179179 1.089396 2.142192 9 H 3.403010 3.939782 3.451307 2.144198 1.089233 10 H 2.144421 3.449640 3.939828 3.402617 2.176696 11 C 3.748822 2.459093 1.376608 2.462888 3.704443 12 H 4.613213 3.443108 2.149595 2.712972 4.061164 13 H 4.243901 2.819440 2.183748 3.447221 4.621606 14 C 2.466642 1.378781 2.452988 3.749049 4.219663 15 H 2.715292 2.148402 3.434244 4.612049 4.857017 16 H 3.438300 2.178417 2.816973 4.241048 4.940670 17 S 3.869478 2.758573 2.786012 3.924595 4.736507 18 O 3.961979 3.291714 3.369734 4.110515 4.658984 19 O 5.088088 3.852305 3.859667 5.113159 6.048418 6 7 8 9 10 6 C 0.000000 7 H 2.142299 0.000000 8 H 3.433036 5.005448 0.000000 9 H 2.176622 4.309733 2.492319 0.000000 10 H 1.089227 2.491906 4.309584 2.469838 0.000000 11 C 4.217260 4.620950 2.684438 4.600803 5.304822 12 H 4.855046 5.554950 2.492068 4.782010 5.917494 13 H 4.947612 4.959039 3.705061 5.567758 6.030002 14 C 3.708058 2.689507 4.620208 5.307842 4.604717 15 H 4.064118 2.495270 5.553620 5.921022 4.785446 16 H 4.612758 3.697144 4.956717 6.022277 5.557994 17 S 4.711532 4.352777 4.444520 5.707632 5.668747 18 O 4.590000 4.398153 4.641805 5.506767 5.401018 19 O 6.036238 5.468625 5.513833 7.030984 7.010298 11 12 13 14 15 11 C 0.000000 12 H 1.083573 0.000000 13 H 1.086052 1.796846 0.000000 14 C 2.823078 3.883559 2.695310 0.000000 15 H 3.879461 4.921101 3.719663 1.083063 0.000000 16 H 2.715893 3.746014 2.175831 1.087022 1.799128 17 S 2.404575 3.018447 2.474409 2.327967 2.897459 18 O 3.343366 3.768459 3.732560 3.179070 3.493499 19 O 3.082103 3.569092 2.665217 3.048971 3.507653 16 17 18 19 16 H 0.000000 17 S 2.479050 0.000000 18 O 3.676556 1.424596 0.000000 19 O 2.702211 1.428843 2.556306 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 1.767846 -1.409142 -0.177081 2 6 0 0.654821 -0.654072 -0.708637 3 6 0 0.681935 0.803560 -0.570588 4 6 0 1.835929 1.406294 0.064497 5 6 0 2.881987 0.646146 0.507531 6 6 0 2.845493 -0.786410 0.388851 7 1 0 1.725640 -2.495180 -0.255726 8 1 0 1.851239 2.491461 0.159166 9 1 0 3.758600 1.103807 0.964177 10 1 0 3.691790 -1.357368 0.768594 11 6 0 -0.448119 1.539432 -0.847216 12 1 0 -0.545673 2.567375 -0.518664 13 1 0 -1.168756 1.292880 -1.621427 14 6 0 -0.510979 -1.270598 -1.110934 15 1 0 -0.662438 -2.332443 -0.960691 16 1 0 -1.173999 -0.868390 -1.872675 17 16 0 -1.804455 -0.027299 0.372493 18 8 0 -1.512142 -0.288538 1.742085 19 8 0 -3.095182 0.086459 -0.229732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9931086 0.6980438 0.6519346 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 337.3648557569 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998799 0.047371 -0.008386 -0.009248 Ang= 5.62 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) = 0.475934574399E-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 0.012688360 0.002580123 0.004745827 2 6 -0.005109410 0.005449732 0.000297208 3 6 -0.005067566 -0.002767425 -0.002646261 4 6 0.012247922 -0.004294138 0.004211622 5 6 -0.008399932 0.009716795 -0.002921836 6 6 -0.008955488 -0.008843352 -0.003586003 7 1 0.000110775 0.000029290 -0.000254771 8 1 -0.000025465 -0.000010887 0.000028844 9 1 -0.000066847 0.000015045 -0.000000735 10 1 -0.000019022 -0.000027403 -0.000096207 11 6 0.000812638 -0.002869127 0.002319416 12 1 0.000159681 -0.000191765 -0.000006839 13 1 0.000842180 0.000417786 -0.000411375 14 6 -0.000127656 0.001146529 0.001383902 15 1 0.000264881 -0.000818650 -0.000643882 16 1 0.000149249 -0.000078955 -0.000066005 17 16 -0.002267683 -0.000331044 -0.001878801 18 8 0.001801429 0.000872556 -0.000652409 19 8 0.000961953 0.000004888 0.000178306 ------------------------------------------------------------------- Cartesian Forces: Max 0.012688360 RMS 0.003864964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010626846 RMS 0.001698133 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 --- -0.04121 0.00190 0.00523 0.01135 0.01217 Eigenvalues --- 0.01352 0.01488 0.01857 0.02282 0.02365 Eigenvalues --- 0.02569 0.02704 0.02764 0.02961 0.03372 Eigenvalues --- 0.03569 0.03740 0.03764 0.04937 0.05557 Eigenvalues --- 0.05649 0.05914 0.06113 0.07145 0.09257 Eigenvalues --- 0.10546 0.10914 0.11206 0.11448 0.11752 Eigenvalues --- 0.15030 0.15432 0.16024 0.23803 0.25577 Eigenvalues --- 0.25701 0.26167 0.26524 0.26986 0.27058 Eigenvalues --- 0.27796 0.28134 0.36560 0.39341 0.46109 Eigenvalues --- 0.49372 0.51387 0.52113 0.53377 0.53955 Eigenvalues --- 0.68195 Eigenvectors required to have negative eigenvalues: R15 R18 D24 D27 D17 1 0.69260 0.38849 0.27733 0.27317 -0.16857 A24 D14 A31 D18 D15 1 -0.16647 -0.16081 -0.15465 -0.12550 -0.11774 RFO step: Lambda0=1.444784382D-05 Lambda=-2.78637617D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08124684 RMS(Int)= 0.00440524 Iteration 2 RMS(Cart)= 0.00456063 RMS(Int)= 0.00068643 Iteration 3 RMS(Cart)= 0.00001317 RMS(Int)= 0.00068633 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73293 0.00447 0.00000 0.04626 0.04617 2.77910 R2 2.58374 -0.01060 0.00000 -0.05771 -0.05757 2.52617 R3 2.05924 -0.00003 0.00000 0.00091 0.00091 2.06015 R4 2.76733 -0.00317 0.00000 -0.03811 -0.03842 2.72890 R5 2.60552 -0.00047 0.00000 -0.00846 -0.00807 2.59745 R6 2.73738 0.00395 0.00000 0.03980 0.03968 2.77706 R7 2.60141 -0.00242 0.00000 -0.01001 -0.01049 2.59093 R8 2.58302 -0.01063 0.00000 -0.05690 -0.05680 2.52622 R9 2.05866 -0.00001 0.00000 0.00132 0.00132 2.05998 R10 2.71729 0.00425 0.00000 0.04468 0.04491 2.76220 R11 2.05835 -0.00005 0.00000 0.00138 0.00138 2.05973 R12 2.05834 -0.00003 0.00000 0.00155 0.00155 2.05989 R13 2.04766 -0.00020 0.00000 -0.00231 -0.00231 2.04535 R14 2.05234 -0.00044 0.00000 0.00224 0.00224 2.05458 R15 4.54399 -0.00154 0.00000 -0.07374 -0.07333 4.47066 R16 2.04669 0.00064 0.00000 -0.00086 -0.00086 2.04583 R17 2.05417 -0.00008 0.00000 -0.00119 -0.00119 2.05298 R18 4.39922 -0.00113 0.00000 0.08314 0.08283 4.48205 R19 2.69210 -0.00025 0.00000 -0.00124 -0.00124 2.69086 R20 2.70012 -0.00096 0.00000 -0.00797 -0.00797 2.69215 A1 2.11874 0.00002 0.00000 -0.00193 -0.00223 2.11652 A2 2.05332 -0.00001 0.00000 -0.01879 -0.01865 2.03467 A3 2.11102 -0.00002 0.00000 0.02076 0.02090 2.13192 A4 2.06098 -0.00082 0.00000 -0.00228 -0.00263 2.05835 A5 2.12294 0.00002 0.00000 -0.00167 -0.00070 2.12224 A6 2.08088 0.00088 0.00000 0.00615 0.00550 2.08638 A7 2.06037 -0.00086 0.00000 0.00177 0.00208 2.06244 A8 2.09202 0.00027 0.00000 -0.01609 -0.01754 2.07447 A9 2.11723 0.00060 0.00000 0.01118 0.01214 2.12938 A10 2.11809 0.00020 0.00000 -0.00236 -0.00271 2.11538 A11 2.05304 -0.00011 0.00000 -0.01886 -0.01869 2.03435 A12 2.11185 -0.00009 0.00000 0.02127 0.02145 2.13330 A13 2.10351 0.00075 0.00000 0.00278 0.00277 2.10628 A14 2.11545 -0.00042 0.00000 0.01778 0.01778 2.13324 A15 2.06420 -0.00033 0.00000 -0.02054 -0.02054 2.04366 A16 2.10357 0.00071 0.00000 0.00345 0.00348 2.10705 A17 2.11525 -0.00041 0.00000 0.01751 0.01749 2.13274 A18 2.06432 -0.00030 0.00000 -0.02092 -0.02094 2.04338 A19 2.11775 -0.00011 0.00000 0.01802 0.01816 2.13591 A20 2.17316 -0.00007 0.00000 -0.02789 -0.02892 2.14424 A21 1.58361 0.00013 0.00000 -0.01186 -0.01274 1.57087 A22 1.95171 0.00002 0.00000 0.00221 0.00286 1.95458 A23 1.99712 0.00001 0.00000 -0.03776 -0.03768 1.95944 A24 1.40950 0.00039 0.00000 0.06768 0.06942 1.47892 A25 2.11316 0.00008 0.00000 0.02368 0.02414 2.13730 A26 2.15885 -0.00012 0.00000 -0.00992 -0.01139 2.14746 A27 1.61587 -0.00061 0.00000 -0.04980 -0.04976 1.56611 A28 1.95484 -0.00008 0.00000 -0.00315 -0.00277 1.95207 A29 1.93640 0.00086 0.00000 0.04441 0.04476 1.98116 A30 1.48070 0.00017 0.00000 -0.02415 -0.02474 1.45596 A31 1.27798 -0.00011 0.00000 -0.02020 -0.02194 1.25604 A32 2.08449 -0.00162 0.00000 -0.11576 -0.11638 1.96812 A33 1.81715 0.00070 0.00000 0.08430 0.08447 1.90162 A34 1.98305 -0.00051 0.00000 -0.02703 -0.03101 1.95204 A35 1.85028 0.00030 0.00000 0.03605 0.03651 1.88679 A36 2.22076 0.00086 0.00000 0.02749 0.02869 2.24945 D1 -0.04783 0.00032 0.00000 0.03975 0.03956 -0.00828 D2 -2.98292 -0.00020 0.00000 0.02683 0.02654 -2.95639 D3 3.10881 0.00037 0.00000 0.03725 0.03726 -3.13712 D4 0.17372 -0.00015 0.00000 0.02433 0.02424 0.19796 D5 0.03320 -0.00015 0.00000 -0.01934 -0.01928 0.01392 D6 -3.11807 -0.00003 0.00000 -0.01408 -0.01390 -3.13197 D7 -3.12393 -0.00020 0.00000 -0.01710 -0.01721 -3.14114 D8 0.00798 -0.00008 0.00000 -0.01184 -0.01182 -0.00384 D9 0.02302 -0.00024 0.00000 -0.03523 -0.03487 -0.01185 D10 -2.94465 -0.00035 0.00000 -0.01650 -0.01636 -2.96102 D11 2.96322 0.00016 0.00000 -0.02356 -0.02286 2.94036 D12 -0.00445 0.00006 0.00000 -0.00482 -0.00435 -0.00880 D13 0.09440 -0.00023 0.00000 -0.03672 -0.03652 0.05788 D14 -2.66425 0.00022 0.00000 -0.07102 -0.07057 -2.73482 D15 2.12639 0.00042 0.00000 -0.00893 -0.00862 2.11777 D16 -2.83840 -0.00056 0.00000 -0.04880 -0.04880 -2.88720 D17 0.68614 -0.00011 0.00000 -0.08310 -0.08284 0.60330 D18 -0.80641 0.00009 0.00000 -0.02101 -0.02090 -0.82731 D19 0.01617 0.00000 0.00000 0.01156 0.01150 0.02767 D20 3.13640 0.00003 0.00000 0.01450 0.01458 -3.13221 D21 2.98120 0.00007 0.00000 -0.01033 -0.01076 2.97044 D22 -0.18175 0.00010 0.00000 -0.00739 -0.00769 -0.18944 D23 2.86339 0.00001 0.00000 0.01375 0.01375 2.87714 D24 -0.60540 -0.00062 0.00000 -0.01562 -0.01501 -0.62041 D25 0.77821 -0.00005 0.00000 0.06190 0.06279 0.84100 D26 -0.09850 0.00005 0.00000 0.03419 0.03419 -0.06431 D27 2.71590 -0.00057 0.00000 0.00482 0.00542 2.72132 D28 -2.18368 -0.00001 0.00000 0.08234 0.08322 -2.10046 D29 -0.03234 0.00012 0.00000 0.00933 0.00940 -0.02295 D30 3.11693 0.00002 0.00000 0.00680 0.00695 3.12388 D31 3.13133 0.00008 0.00000 0.00679 0.00665 3.13798 D32 -0.00258 -0.00002 0.00000 0.00427 0.00421 0.00162 D33 0.00770 -0.00006 0.00000 -0.00599 -0.00581 0.00190 D34 -3.12449 -0.00018 0.00000 -0.01130 -0.01113 -3.13562 D35 -3.14135 0.00004 0.00000 -0.00338 -0.00332 3.13852 D36 0.00965 -0.00008 0.00000 -0.00869 -0.00865 0.00100 D37 -0.88017 0.00019 0.00000 -0.04970 -0.05001 -0.93018 D38 1.00623 -0.00024 0.00000 -0.07556 -0.07376 0.93247 D39 -2.67410 0.00007 0.00000 -0.06289 -0.06279 -2.73689 D40 -3.06612 0.00024 0.00000 -0.05099 -0.05199 -3.11811 D41 -1.17971 -0.00019 0.00000 -0.07685 -0.07574 -1.25546 D42 1.42314 0.00012 0.00000 -0.06418 -0.06477 1.35837 D43 1.29958 0.00006 0.00000 -0.08246 -0.08278 1.21679 D44 -3.09720 -0.00037 0.00000 -0.10832 -0.10654 3.07944 D45 -0.49435 -0.00006 0.00000 -0.09565 -0.09557 -0.58992 D46 0.88290 -0.00086 0.00000 0.03772 0.03843 0.92133 D47 -1.13055 0.00089 0.00000 0.16838 0.16809 -0.96246 D48 2.63313 -0.00022 0.00000 0.11405 0.11473 2.74786 D49 3.06083 -0.00081 0.00000 0.05367 0.05401 3.11484 D50 1.04738 0.00095 0.00000 0.18433 0.18367 1.23105 D51 -1.47213 -0.00017 0.00000 0.13000 0.13031 -1.34182 D52 -1.27445 -0.00079 0.00000 0.04363 0.04335 -1.23110 D53 2.99529 0.00097 0.00000 0.17428 0.17301 -3.11489 D54 0.47578 -0.00014 0.00000 0.11996 0.11964 0.59543 Item Value Threshold Converged? Maximum Force 0.010627 0.000450 NO RMS Force 0.001698 0.000300 NO Maximum Displacement 0.484479 0.001800 NO RMS Displacement 0.081932 0.001200 NO Predicted change in Energy=-1.806393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.918903 -1.438022 -0.015107 2 6 0 0.750546 -0.692812 -0.507422 3 6 0 0.783727 0.748538 -0.425256 4 6 0 1.974018 1.382934 0.158131 5 6 0 3.014275 0.653338 0.573622 6 6 0 2.985065 -0.805371 0.484962 7 1 0 1.872127 -2.524510 -0.091652 8 1 0 1.967462 2.471494 0.215569 9 1 0 3.911755 1.107253 0.993747 10 1 0 3.862512 -1.342068 0.845854 11 6 0 -0.366300 1.452207 -0.674439 12 1 0 -0.478939 2.493765 -0.402487 13 1 0 -1.096379 1.144636 -1.419067 14 6 0 -0.427933 -1.326752 -0.821421 15 1 0 -0.573183 -2.389419 -0.674192 16 1 0 -1.160530 -0.909730 -1.506720 17 16 0 -1.560923 0.013165 0.774320 18 8 0 -0.968101 -0.085142 2.065251 19 8 0 -2.941505 0.046197 0.424382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470637 0.000000 3 C 2.497578 1.444072 0.000000 4 C 2.826808 2.499714 1.469555 0.000000 5 C 2.433152 2.846972 2.445846 1.336816 0.000000 6 C 1.336794 2.447565 2.844120 2.432635 1.461692 7 H 1.090184 2.187675 3.465364 3.916745 3.441773 8 H 3.916617 3.466474 2.186427 1.090094 2.128312 9 H 3.386395 3.935352 3.453521 2.128163 1.089961 10 H 2.127927 3.455029 3.932591 3.386002 2.185237 11 C 3.743033 2.424117 1.371059 2.484967 3.691088 12 H 4.621543 3.417151 2.154219 2.750498 4.067248 13 H 4.211075 2.760153 2.163181 3.460011 4.594525 14 C 2.483981 1.374513 2.435548 3.751172 4.209001 15 H 2.747734 2.158366 3.427820 4.627272 4.866751 16 H 3.462213 2.167455 2.774807 4.225332 4.919350 17 S 3.852055 2.735718 2.734436 3.840803 4.624125 18 O 3.806964 3.153040 3.156985 3.801108 4.316205 19 O 5.100944 3.878870 3.884910 5.100993 5.988506 6 7 8 9 10 6 C 0.000000 7 H 2.127570 0.000000 8 H 3.441792 5.006349 0.000000 9 H 2.185348 4.304402 2.499398 0.000000 10 H 1.090046 2.497742 4.304850 2.454277 0.000000 11 C 4.203869 4.600485 2.697685 4.604735 5.291702 12 H 4.865304 5.550424 2.523365 4.811453 5.926227 13 H 4.907753 4.902722 3.717487 5.559179 5.992008 14 C 3.691481 2.693967 4.608681 5.296424 4.603038 15 H 4.063739 2.517368 5.556531 5.926501 4.804464 16 H 4.600397 3.715770 4.917651 6.004052 5.563495 17 S 4.628146 4.356091 4.336483 5.585282 5.590654 18 O 4.317820 4.320838 4.309901 5.136431 5.138250 19 O 5.987744 5.481412 5.479382 6.958246 6.956980 11 12 13 14 15 11 C 0.000000 12 H 1.082353 0.000000 13 H 1.087238 1.798559 0.000000 14 C 2.783525 3.843755 2.629022 0.000000 15 H 3.847193 4.891645 3.649400 1.082606 0.000000 16 H 2.627211 3.642481 2.057235 1.086390 1.796542 17 S 2.365770 2.951091 2.511369 2.371799 2.974261 18 O 3.198673 3.602745 3.697199 3.188456 3.601417 19 O 3.133042 3.569108 2.830081 3.123309 3.570440 16 17 18 19 16 H 0.000000 17 S 2.493029 0.000000 18 O 3.670961 1.423940 0.000000 19 O 2.795500 1.424625 2.569830 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 1.777396 -1.413222 -0.065017 2 6 0 0.634133 -0.724043 -0.682069 3 6 0 0.637579 0.720014 -0.687927 4 6 0 1.773471 1.413583 -0.064786 5 6 0 2.794077 0.732615 0.465988 6 6 0 2.795335 -0.729076 0.466737 7 1 0 1.754112 -2.503096 -0.076642 8 1 0 1.744862 2.503244 -0.075982 9 1 0 3.652326 1.229992 0.917697 10 1 0 3.654172 -1.224283 0.919913 11 6 0 -0.503715 1.382978 -1.059044 12 1 0 -0.652356 2.436629 -0.861016 13 1 0 -1.174728 1.015307 -1.831472 14 6 0 -0.508824 -1.400449 -1.036201 15 1 0 -0.646372 -2.454934 -0.833280 16 1 0 -1.198514 -1.041467 -1.794951 17 16 0 -1.772706 0.010527 0.391097 18 8 0 -1.270072 0.003685 1.723357 19 8 0 -3.125792 -0.006715 -0.054345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9863248 0.7188330 0.6757582 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 339.0075932304 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998296 0.057232 -0.009836 -0.005700 Ang= 6.69 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) = 0.562982082829E-02 A.U. after 17 cycles NFock= 16 Conv=0.95D-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 -0.019836877 -0.006406662 -0.009520543 2 6 0.004490279 -0.016778833 0.000982203 3 6 0.006086700 0.012585646 0.003384629 4 6 -0.019139067 0.008318827 -0.009039543 5 6 0.014694695 -0.014915251 0.005815469 6 6 0.015374107 0.013542067 0.007239724 7 1 -0.000220025 -0.000121600 0.000090934 8 1 -0.000134400 0.000145528 0.000129468 9 1 0.000167107 -0.000019381 0.000124601 10 1 0.000212660 0.000011898 0.000024712 11 6 -0.000565096 0.004015672 -0.001065440 12 1 0.000842559 0.000305567 0.000205206 13 1 -0.001274925 0.000898655 0.000626040 14 6 0.002541328 -0.000504940 -0.000705709 15 1 0.001037701 0.000169132 0.000586930 16 1 -0.000962069 -0.001069936 -0.000250496 17 16 -0.002840159 -0.000759204 0.000469588 18 8 -0.000479350 0.000289978 0.001041435 19 8 0.000004832 0.000292837 -0.000139208 ------------------------------------------------------------------- Cartesian Forces: Max 0.019836877 RMS 0.006674090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019148288 RMS 0.003084702 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04120 -0.00454 0.00533 0.01134 0.01218 Eigenvalues --- 0.01349 0.01490 0.01853 0.02287 0.02382 Eigenvalues --- 0.02558 0.02700 0.02758 0.02960 0.03365 Eigenvalues --- 0.03558 0.03690 0.03756 0.04923 0.05581 Eigenvalues --- 0.05643 0.05880 0.06062 0.07137 0.09923 Eigenvalues --- 0.10444 0.10914 0.11251 0.11429 0.11820 Eigenvalues --- 0.15018 0.15443 0.16013 0.25552 0.25695 Eigenvalues --- 0.25721 0.26170 0.26729 0.27025 0.27206 Eigenvalues --- 0.27890 0.28135 0.36369 0.39341 0.46143 Eigenvalues --- 0.49372 0.51388 0.52093 0.53377 0.53959 Eigenvalues --- 0.68819 Eigenvectors required to have negative eigenvalues: R15 R18 D24 D27 D17 1 -0.68836 -0.39566 -0.27496 -0.27116 0.17470 D14 A24 A31 D18 D15 1 0.16565 0.16543 0.15521 0.12958 0.12053 RFO step: Lambda0=7.439935837D-06 Lambda=-5.93637110D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.06368588 RMS(Int)= 0.00342202 Iteration 2 RMS(Cart)= 0.00335061 RMS(Int)= 0.00062273 Iteration 3 RMS(Cart)= 0.00000741 RMS(Int)= 0.00062270 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77910 -0.00562 0.00000 -0.04830 -0.04831 2.73079 R2 2.52617 0.01912 0.00000 0.06624 0.06630 2.59247 R3 2.06015 0.00012 0.00000 -0.00168 -0.00168 2.05847 R4 2.72890 0.01294 0.00000 0.06510 0.06498 2.79388 R5 2.59745 -0.00114 0.00000 -0.00735 -0.00700 2.59045 R6 2.77706 -0.00529 0.00000 -0.05257 -0.05262 2.72443 R7 2.59093 0.00271 0.00000 0.01297 0.01258 2.60351 R8 2.52622 0.01915 0.00000 0.06745 0.06746 2.59368 R9 2.05998 0.00015 0.00000 -0.00121 -0.00121 2.05877 R10 2.76220 -0.00476 0.00000 -0.04629 -0.04622 2.71598 R11 2.05973 0.00018 0.00000 -0.00158 -0.00158 2.05815 R12 2.05989 0.00017 0.00000 -0.00153 -0.00153 2.05836 R13 2.04535 0.00026 0.00000 -0.00025 -0.00025 2.04510 R14 2.05458 0.00017 0.00000 0.00285 0.00285 2.05743 R15 4.47066 0.00288 0.00000 -0.07020 -0.06978 4.40088 R16 2.04583 -0.00023 0.00000 -0.00645 -0.00645 2.03938 R17 2.05298 0.00040 0.00000 0.00039 0.00039 2.05337 R18 4.48205 0.00324 0.00000 0.13468 0.13433 4.61638 R19 2.69086 0.00072 0.00000 0.00107 0.00107 2.69192 R20 2.69215 0.00004 0.00000 -0.00645 -0.00645 2.68570 A1 2.11652 -0.00018 0.00000 0.00050 0.00041 2.11692 A2 2.03467 -0.00007 0.00000 0.01573 0.01578 2.05045 A3 2.13192 0.00025 0.00000 -0.01622 -0.01618 2.11575 A4 2.05835 0.00102 0.00000 0.00022 -0.00019 2.05816 A5 2.12224 -0.00031 0.00000 0.01571 0.01599 2.13823 A6 2.08638 -0.00076 0.00000 -0.01188 -0.01197 2.07440 A7 2.06244 0.00062 0.00000 -0.00016 0.00004 2.06248 A8 2.07447 -0.00002 0.00000 -0.01586 -0.01647 2.05801 A9 2.12938 -0.00064 0.00000 0.01154 0.01163 2.14101 A10 2.11538 -0.00012 0.00000 0.00140 0.00121 2.11659 A11 2.03435 -0.00002 0.00000 0.01705 0.01712 2.05147 A12 2.13330 0.00014 0.00000 -0.01829 -0.01821 2.11509 A13 2.10628 -0.00066 0.00000 -0.00071 -0.00077 2.10550 A14 2.13324 0.00043 0.00000 -0.01677 -0.01673 2.11650 A15 2.04366 0.00023 0.00000 0.01747 0.01750 2.06116 A16 2.10705 -0.00069 0.00000 -0.00103 -0.00105 2.10600 A17 2.13274 0.00046 0.00000 -0.01640 -0.01640 2.11635 A18 2.04338 0.00023 0.00000 0.01745 0.01745 2.06084 A19 2.13591 -0.00007 0.00000 0.00798 0.00820 2.14411 A20 2.14424 0.00023 0.00000 -0.02060 -0.02237 2.12188 A21 1.57087 -0.00017 0.00000 0.01623 0.01610 1.58696 A22 1.95458 -0.00012 0.00000 -0.00026 0.00043 1.95501 A23 1.95944 0.00119 0.00000 -0.04556 -0.04593 1.91351 A24 1.47892 -0.00111 0.00000 0.06343 0.06504 1.54396 A25 2.13730 -0.00100 0.00000 0.02139 0.02113 2.15842 A26 2.14746 0.00085 0.00000 -0.00984 -0.01116 2.13630 A27 1.56611 0.00083 0.00000 -0.02460 -0.02414 1.54197 A28 1.95207 0.00004 0.00000 -0.00053 0.00023 1.95230 A29 1.98116 0.00065 0.00000 0.03727 0.03712 2.01828 A30 1.45596 -0.00096 0.00000 -0.05040 -0.05094 1.40503 A31 1.25604 0.00230 0.00000 -0.00922 -0.01037 1.24566 A32 1.96812 -0.00046 0.00000 -0.12617 -0.12668 1.84143 A33 1.90162 -0.00039 0.00000 0.09958 0.09914 2.00076 A34 1.95204 -0.00082 0.00000 -0.03376 -0.03666 1.91538 A35 1.88679 0.00032 0.00000 0.04420 0.04350 1.93029 A36 2.24945 0.00008 0.00000 0.01597 0.01753 2.26698 D1 -0.00828 -0.00025 0.00000 0.03727 0.03698 0.02870 D2 -2.95639 0.00008 0.00000 0.01477 0.01405 -2.94234 D3 -3.13712 -0.00023 0.00000 0.03672 0.03662 -3.10050 D4 0.19796 0.00010 0.00000 0.01421 0.01369 0.21164 D5 0.01392 0.00016 0.00000 -0.01895 -0.01909 -0.00517 D6 -3.13197 0.00007 0.00000 -0.01406 -0.01409 3.13713 D7 -3.14114 0.00013 0.00000 -0.01812 -0.01848 3.12357 D8 -0.00384 0.00005 0.00000 -0.01323 -0.01348 -0.01732 D9 -0.01185 0.00015 0.00000 -0.03045 -0.03019 -0.04204 D10 -2.96102 0.00041 0.00000 -0.00649 -0.00645 -2.96746 D11 2.94036 -0.00013 0.00000 -0.00529 -0.00496 2.93540 D12 -0.00880 0.00013 0.00000 0.01866 0.01878 0.00998 D13 0.05788 0.00024 0.00000 -0.01346 -0.01339 0.04449 D14 -2.73482 0.00062 0.00000 -0.05366 -0.05311 -2.78793 D15 2.11777 0.00131 0.00000 0.02189 0.02217 2.13994 D16 -2.88720 0.00038 0.00000 -0.03769 -0.03783 -2.92503 D17 0.60330 0.00077 0.00000 -0.07789 -0.07756 0.52573 D18 -0.82731 0.00145 0.00000 -0.00234 -0.00227 -0.82958 D19 0.02767 -0.00005 0.00000 0.00630 0.00596 0.03363 D20 -3.13221 0.00010 0.00000 0.01567 0.01563 -3.11658 D21 2.97044 -0.00023 0.00000 -0.02168 -0.02232 2.94812 D22 -0.18944 -0.00009 0.00000 -0.01232 -0.01265 -0.20209 D23 2.87714 -0.00022 0.00000 -0.01219 -0.01197 2.86517 D24 -0.62041 -0.00009 0.00000 -0.05803 -0.05744 -0.67785 D25 0.84100 -0.00154 0.00000 0.02962 0.03039 0.87138 D26 -0.06431 -0.00010 0.00000 0.01423 0.01444 -0.04987 D27 2.72132 0.00002 0.00000 -0.03161 -0.03103 2.69029 D28 -2.10046 -0.00142 0.00000 0.05604 0.05679 -2.04366 D29 -0.02295 -0.00003 0.00000 0.01292 0.01282 -0.01012 D30 3.12388 0.00005 0.00000 0.01344 0.01341 3.13730 D31 3.13798 -0.00018 0.00000 0.00263 0.00242 3.14040 D32 0.00162 -0.00010 0.00000 0.00315 0.00301 0.00463 D33 0.00190 -0.00005 0.00000 -0.00691 -0.00682 -0.00492 D34 -3.13562 0.00004 0.00000 -0.01148 -0.01158 3.13599 D35 3.13852 -0.00011 0.00000 -0.00750 -0.00749 3.13103 D36 0.00100 -0.00003 0.00000 -0.01207 -0.01225 -0.01125 D37 -0.93018 0.00103 0.00000 -0.02056 -0.02120 -0.95138 D38 0.93247 0.00101 0.00000 -0.03403 -0.03298 0.89949 D39 -2.73689 -0.00004 0.00000 -0.04095 -0.04193 -2.77882 D40 -3.11811 0.00084 0.00000 -0.02440 -0.02495 3.14013 D41 -1.25546 0.00082 0.00000 -0.03787 -0.03673 -1.29219 D42 1.35837 -0.00023 0.00000 -0.04478 -0.04568 1.31269 D43 1.21679 0.00135 0.00000 -0.04686 -0.04651 1.17028 D44 3.07944 0.00133 0.00000 -0.06033 -0.05829 3.02115 D45 -0.58992 0.00027 0.00000 -0.06725 -0.06723 -0.65716 D46 0.92133 0.00023 0.00000 0.02959 0.03021 0.95154 D47 -0.96246 -0.00017 0.00000 0.16388 0.16347 -0.79899 D48 2.74786 0.00030 0.00000 0.12387 0.12484 2.87270 D49 3.11484 -0.00026 0.00000 0.05216 0.05268 -3.11566 D50 1.23105 -0.00066 0.00000 0.18645 0.18595 1.41700 D51 -1.34182 -0.00018 0.00000 0.14645 0.14732 -1.19450 D52 -1.23110 -0.00059 0.00000 0.03195 0.03147 -1.19963 D53 -3.11489 -0.00099 0.00000 0.16624 0.16473 -2.95016 D54 0.59543 -0.00052 0.00000 0.12623 0.12610 0.72153 Item Value Threshold Converged? Maximum Force 0.019148 0.000450 NO RMS Force 0.003085 0.000300 NO Maximum Displacement 0.316880 0.001800 NO RMS Displacement 0.063792 0.001200 NO Predicted change in Energy=-3.238997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.910464 -1.453703 -0.040034 2 6 0 0.756882 -0.726854 -0.518760 3 6 0 0.784509 0.748948 -0.434578 4 6 0 1.935317 1.374945 0.167328 5 6 0 2.997930 0.631021 0.615911 6 6 0 2.986172 -0.802107 0.507986 7 1 0 1.898942 -2.538200 -0.141491 8 1 0 1.934311 2.461577 0.245704 9 1 0 3.868977 1.104296 1.067002 10 1 0 3.853675 -1.350799 0.872424 11 6 0 -0.384358 1.431620 -0.691123 12 1 0 -0.530844 2.468346 -0.417373 13 1 0 -1.067122 1.117109 -1.478703 14 6 0 -0.417151 -1.348295 -0.857247 15 1 0 -0.582948 -2.409873 -0.756149 16 1 0 -1.157357 -0.882856 -1.502349 17 16 0 -1.553521 0.060030 0.783774 18 8 0 -0.807731 0.082544 1.997241 19 8 0 -2.959550 0.031951 0.578511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445074 0.000000 3 C 2.505017 1.478459 0.000000 4 C 2.836346 2.505391 1.441708 0.000000 5 C 2.441090 2.855451 2.452890 1.372514 0.000000 6 C 1.371879 2.455526 2.853335 2.441291 1.437235 7 H 1.089293 2.174306 3.483274 3.925480 3.438807 8 H 3.925764 3.483795 2.172079 1.089455 2.149249 9 H 3.406561 3.943714 3.448907 2.149815 1.089125 10 H 2.149241 3.451786 3.941697 3.406896 2.173870 11 C 3.743689 2.447682 1.377718 2.474074 3.713377 12 H 4.635174 3.446421 2.164897 2.760318 4.110436 13 H 4.188658 2.765625 2.157377 3.433735 4.598732 14 C 2.469157 1.370808 2.453785 3.741643 4.213154 15 H 2.764812 2.164267 3.457093 4.638891 4.894107 16 H 3.446122 2.157799 2.752046 4.177334 4.903597 17 S 3.869010 2.766540 2.724954 3.779021 4.590198 18 O 3.728153 3.071384 2.982125 3.541637 4.085579 19 O 5.129016 3.948627 3.944415 5.092389 5.987642 6 7 8 9 10 6 C 0.000000 7 H 2.148931 0.000000 8 H 3.439017 5.014871 0.000000 9 H 2.173986 4.313846 2.501934 0.000000 10 H 1.089238 2.501784 4.314041 2.462841 0.000000 11 C 4.217567 4.612485 2.704567 4.614001 5.305418 12 H 4.890967 5.571846 2.552784 4.839672 5.955960 13 H 4.905050 4.893562 3.713458 5.553904 5.986035 14 C 3.707397 2.700457 4.610964 5.299889 4.607789 15 H 4.113584 2.560088 5.574165 5.957592 4.843296 16 H 4.606170 3.732701 4.878455 5.984510 5.564976 17 S 4.629056 4.418870 4.268713 5.529393 5.588924 18 O 4.170634 4.332268 4.030691 4.876568 5.004837 19 O 6.004352 5.543377 5.473912 6.929453 6.958335 11 12 13 14 15 11 C 0.000000 12 H 1.082219 0.000000 13 H 1.088745 1.799960 0.000000 14 C 2.785066 3.843587 2.624288 0.000000 15 H 3.847171 4.890245 3.632645 1.079193 0.000000 16 H 2.571461 3.577743 2.002140 1.086598 1.794029 17 S 2.328845 2.878994 2.544171 2.442881 3.068191 18 O 3.037523 3.405742 3.635904 3.216823 3.720729 19 O 3.194159 3.581398 2.998497 3.229594 3.659516 16 17 18 19 16 H 0.000000 17 S 2.504464 0.000000 18 O 3.647103 1.424504 0.000000 19 O 2.900819 1.421211 2.577922 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 1.789326 -1.413289 0.065201 2 6 0 0.647732 -0.835358 -0.606363 3 6 0 0.617345 0.632384 -0.781436 4 6 0 1.699810 1.406551 -0.226947 5 6 0 2.753460 0.802326 0.412215 6 6 0 2.799847 -0.626798 0.557470 7 1 0 1.823215 -2.498302 0.155515 8 1 0 1.654993 2.489082 -0.341108 9 1 0 3.573115 1.386982 0.827591 10 1 0 3.658094 -1.062701 1.067213 11 6 0 -0.553689 1.204586 -1.227943 12 1 0 -0.755630 2.264986 -1.150667 13 1 0 -1.167376 0.726747 -1.989799 14 6 0 -0.476729 -1.560548 -0.904361 15 1 0 -0.611804 -2.595219 -0.628922 16 1 0 -1.185242 -1.249130 -1.667069 17 16 0 -1.775504 0.055466 0.387671 18 8 0 -1.118917 0.322714 1.623261 19 8 0 -3.161571 -0.073844 0.101426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9833182 0.7278411 0.6805631 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 339.3854750969 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997863 0.064809 -0.005828 -0.005888 Ang= 7.49 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) = 0.713568129703E-02 A.U. after 18 cycles NFock= 17 Conv=0.56D-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 0.017770080 0.004674081 0.008485225 2 6 -0.004041998 0.008538367 -0.003633620 3 6 -0.008545464 -0.009276745 -0.000696615 4 6 0.018149169 -0.005887399 0.007551362 5 6 -0.012924409 0.013445982 -0.004783742 6 6 -0.012910893 -0.012363923 -0.007576276 7 1 0.000262247 0.000130690 0.000721589 8 1 0.000548619 -0.000171068 0.000234551 9 1 -0.000321370 0.000409785 -0.000323523 10 1 -0.000340663 -0.000336037 -0.000329703 11 6 0.003150601 0.001561976 -0.004266599 12 1 0.001835662 0.000103541 0.000224761 13 1 -0.002115535 0.000505652 0.002126593 14 6 0.001031514 0.002572410 -0.002205772 15 1 0.001498535 -0.000479161 0.001762315 16 1 -0.001197073 -0.002206492 -0.000405111 17 16 0.002118249 -0.001376826 0.000453051 18 8 -0.003173927 -0.000622500 0.003255748 19 8 -0.000793342 0.000777669 -0.000594232 ------------------------------------------------------------------- Cartesian Forces: Max 0.018149169 RMS 0.005832723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016802901 RMS 0.002670542 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04162 0.00129 0.00535 0.01134 0.01218 Eigenvalues --- 0.01347 0.01487 0.01850 0.02289 0.02371 Eigenvalues --- 0.02544 0.02697 0.02763 0.02961 0.03376 Eigenvalues --- 0.03551 0.03652 0.03748 0.04924 0.05607 Eigenvalues --- 0.05644 0.05853 0.06024 0.07194 0.10180 Eigenvalues --- 0.10411 0.10913 0.11298 0.11418 0.11848 Eigenvalues --- 0.15000 0.15460 0.16013 0.25570 0.25701 Eigenvalues --- 0.26148 0.26276 0.26895 0.27036 0.27687 Eigenvalues --- 0.28135 0.29684 0.36368 0.39394 0.46794 Eigenvalues --- 0.49372 0.51389 0.52095 0.53377 0.53959 Eigenvalues --- 0.69821 Eigenvectors required to have negative eigenvalues: R15 R18 D27 D24 D17 1 -0.65837 -0.42983 -0.25892 -0.25564 0.19797 D14 A31 A24 D18 D15 1 0.18092 0.15846 0.14478 0.13158 0.11452 RFO step: Lambda0=2.891723023D-04 Lambda=-5.26516090D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.08536108 RMS(Int)= 0.00535383 Iteration 2 RMS(Cart)= 0.00537381 RMS(Int)= 0.00089127 Iteration 3 RMS(Cart)= 0.00002334 RMS(Int)= 0.00089104 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00089104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73079 0.00568 0.00000 0.01093 0.01093 2.74172 R2 2.59247 -0.01680 0.00000 -0.01482 -0.01468 2.57779 R3 2.05847 -0.00020 0.00000 0.00075 0.00075 2.05922 R4 2.79388 -0.00603 0.00000 -0.01822 -0.01848 2.77540 R5 2.59045 -0.00069 0.00000 0.00584 0.00647 2.59692 R6 2.72443 0.00629 0.00000 0.01679 0.01667 2.74111 R7 2.60351 -0.00104 0.00000 -0.00656 -0.00731 2.59619 R8 2.59368 -0.01668 0.00000 -0.01621 -0.01621 2.57747 R9 2.05877 -0.00015 0.00000 0.00037 0.00037 2.05914 R10 2.71598 0.00543 0.00000 0.00931 0.00945 2.72543 R11 2.05815 -0.00021 0.00000 0.00035 0.00035 2.05849 R12 2.05836 -0.00021 0.00000 0.00024 0.00024 2.05860 R13 2.04510 -0.00009 0.00000 0.00104 0.00104 2.04614 R14 2.05743 -0.00036 0.00000 -0.00353 -0.00353 2.05390 R15 4.40088 0.00256 0.00000 0.11179 0.11262 4.51350 R16 2.03938 0.00041 0.00000 0.00609 0.00609 2.04547 R17 2.05337 0.00011 0.00000 0.00028 0.00028 2.05365 R18 4.61638 0.00127 0.00000 -0.12716 -0.12785 4.48852 R19 2.69192 0.00110 0.00000 -0.00067 -0.00067 2.69125 R20 2.68570 0.00086 0.00000 0.00664 0.00664 2.69233 A1 2.11692 -0.00004 0.00000 0.00239 0.00224 2.11917 A2 2.05045 0.00057 0.00000 -0.00372 -0.00364 2.04681 A3 2.11575 -0.00053 0.00000 0.00131 0.00137 2.11712 A4 2.05816 -0.00096 0.00000 0.00090 0.00030 2.05846 A5 2.13823 0.00102 0.00000 -0.01527 -0.01452 2.12371 A6 2.07440 -0.00003 0.00000 0.01104 0.01073 2.08513 A7 2.06248 -0.00142 0.00000 -0.00272 -0.00220 2.06028 A8 2.05801 0.00126 0.00000 0.02435 0.02296 2.08097 A9 2.14101 0.00033 0.00000 -0.01625 -0.01574 2.12526 A10 2.11659 -0.00003 0.00000 0.00248 0.00212 2.11871 A11 2.05147 0.00063 0.00000 -0.00498 -0.00482 2.04665 A12 2.11509 -0.00061 0.00000 0.00244 0.00262 2.11770 A13 2.10550 0.00123 0.00000 -0.00095 -0.00106 2.10444 A14 2.11650 -0.00118 0.00000 0.00415 0.00421 2.12071 A15 2.06116 -0.00005 0.00000 -0.00320 -0.00314 2.05802 A16 2.10600 0.00123 0.00000 -0.00108 -0.00106 2.10494 A17 2.11635 -0.00116 0.00000 0.00398 0.00396 2.12031 A18 2.06084 -0.00008 0.00000 -0.00290 -0.00291 2.05793 A19 2.14411 -0.00021 0.00000 -0.01272 -0.01266 2.13145 A20 2.12188 0.00033 0.00000 0.03324 0.03094 2.15282 A21 1.58696 0.00027 0.00000 -0.00290 -0.00371 1.58326 A22 1.95501 0.00009 0.00000 -0.00466 -0.00339 1.95162 A23 1.91351 0.00048 0.00000 0.05699 0.05666 1.97017 A24 1.54396 -0.00134 0.00000 -0.09427 -0.09145 1.45251 A25 2.15842 -0.00024 0.00000 -0.02937 -0.02948 2.12894 A26 2.13630 0.00037 0.00000 0.01852 0.01651 2.15281 A27 1.54197 0.00078 0.00000 0.04516 0.04551 1.58748 A28 1.95230 -0.00025 0.00000 -0.00075 0.00020 1.95250 A29 2.01828 -0.00081 0.00000 -0.04590 -0.04531 1.97297 A30 1.40503 0.00051 0.00000 0.04659 0.04522 1.45025 A31 1.24566 -0.00170 0.00000 0.02125 0.01908 1.26474 A32 1.84143 0.00200 0.00000 0.13613 0.13580 1.97723 A33 2.00076 0.00005 0.00000 -0.10866 -0.10887 1.89189 A34 1.91538 0.00125 0.00000 0.03812 0.03412 1.94950 A35 1.93029 0.00098 0.00000 -0.04437 -0.04429 1.88599 A36 2.26698 -0.00217 0.00000 -0.01988 -0.01818 2.24880 D1 0.02870 -0.00043 0.00000 -0.04136 -0.04187 -0.01316 D2 -2.94234 -0.00067 0.00000 -0.01982 -0.02077 -2.96311 D3 -3.10050 -0.00028 0.00000 -0.03963 -0.03977 -3.14027 D4 0.21164 -0.00053 0.00000 -0.01810 -0.01868 0.19297 D5 -0.00517 0.00020 0.00000 0.02235 0.02230 0.01713 D6 3.13713 0.00023 0.00000 0.01705 0.01720 -3.12886 D7 3.12357 0.00006 0.00000 0.02053 0.02009 -3.13953 D8 -0.01732 0.00009 0.00000 0.01522 0.01498 -0.00234 D9 -0.04204 0.00056 0.00000 0.03347 0.03404 -0.00800 D10 -2.96746 -0.00032 0.00000 0.00912 0.00953 -2.95794 D11 2.93540 0.00090 0.00000 0.01014 0.01092 2.94632 D12 0.00998 0.00003 0.00000 -0.01421 -0.01360 -0.00362 D13 0.04449 0.00014 0.00000 0.02488 0.02528 0.06977 D14 -2.78793 0.00069 0.00000 0.07330 0.07421 -2.71372 D15 2.13994 -0.00038 0.00000 -0.00894 -0.00789 2.13206 D16 -2.92503 -0.00002 0.00000 0.04758 0.04771 -2.87732 D17 0.52573 0.00053 0.00000 0.09600 0.09664 0.62237 D18 -0.82958 -0.00054 0.00000 0.01377 0.01454 -0.81504 D19 0.03363 -0.00033 0.00000 -0.00706 -0.00747 0.02617 D20 -3.11658 -0.00043 0.00000 -0.01551 -0.01552 -3.13210 D21 2.94812 0.00069 0.00000 0.02395 0.02285 2.97097 D22 -0.20209 0.00060 0.00000 0.01550 0.01479 -0.18730 D23 2.86517 0.00094 0.00000 0.00499 0.00509 2.87027 D24 -0.67785 0.00162 0.00000 0.05325 0.05411 -0.62374 D25 0.87138 0.00022 0.00000 -0.05909 -0.05780 0.81358 D26 -0.04987 0.00025 0.00000 -0.02264 -0.02240 -0.07227 D27 2.69029 0.00093 0.00000 0.02563 0.02662 2.71691 D28 -2.04366 -0.00048 0.00000 -0.08671 -0.08530 -2.12896 D29 -0.01012 0.00009 0.00000 -0.01300 -0.01308 -0.02320 D30 3.13730 -0.00007 0.00000 -0.01345 -0.01331 3.12399 D31 3.14040 0.00018 0.00000 -0.00420 -0.00466 3.13575 D32 0.00463 0.00002 0.00000 -0.00465 -0.00488 -0.00025 D33 -0.00492 0.00000 0.00000 0.00585 0.00612 0.00120 D34 3.13599 -0.00003 0.00000 0.01099 0.01105 -3.13615 D35 3.13103 0.00015 0.00000 0.00631 0.00636 3.13739 D36 -0.01125 0.00012 0.00000 0.01145 0.01129 0.00005 D37 -0.95138 0.00106 0.00000 0.04643 0.04588 -0.90551 D38 0.89949 0.00154 0.00000 0.05450 0.05599 0.95547 D39 -2.77882 0.00063 0.00000 0.06329 0.06271 -2.71612 D40 3.14013 0.00104 0.00000 0.04600 0.04500 -3.09806 D41 -1.29219 0.00151 0.00000 0.05408 0.05511 -1.23708 D42 1.31269 0.00060 0.00000 0.06287 0.06183 1.37451 D43 1.17028 0.00138 0.00000 0.07950 0.07994 1.25023 D44 3.02115 0.00186 0.00000 0.08758 0.09005 3.11121 D45 -0.65716 0.00095 0.00000 0.09637 0.09677 -0.56039 D46 0.95154 -0.00065 0.00000 -0.04996 -0.04883 0.90271 D47 -0.79899 -0.00199 0.00000 -0.19531 -0.19535 -0.99433 D48 2.87270 -0.00128 0.00000 -0.15279 -0.15156 2.72114 D49 -3.11566 -0.00074 0.00000 -0.07268 -0.07195 3.09557 D50 1.41700 -0.00208 0.00000 -0.21804 -0.21847 1.19853 D51 -1.19450 -0.00137 0.00000 -0.17552 -0.17468 -1.36919 D52 -1.19963 -0.00079 0.00000 -0.05232 -0.05296 -1.25259 D53 -2.95016 -0.00212 0.00000 -0.19767 -0.19947 3.13356 D54 0.72153 -0.00141 0.00000 -0.15515 -0.15569 0.56584 Item Value Threshold Converged? Maximum Force 0.016803 0.000450 NO RMS Force 0.002671 0.000300 NO Maximum Displacement 0.452980 0.001800 NO RMS Displacement 0.085899 0.001200 NO Predicted change in Energy=-3.470598D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.912275 -1.439289 -0.017915 2 6 0 0.756317 -0.705416 -0.497680 3 6 0 0.790439 0.760718 -0.418324 4 6 0 1.972463 1.385963 0.143751 5 6 0 3.038590 0.644238 0.560334 6 6 0 3.007548 -0.795345 0.478580 7 1 0 1.875866 -2.526420 -0.083080 8 1 0 1.980479 2.473865 0.204903 9 1 0 3.933656 1.112727 0.967723 10 1 0 3.880736 -1.344893 0.828233 11 6 0 -0.360162 1.472468 -0.657035 12 1 0 -0.461528 2.513643 -0.377628 13 1 0 -1.103134 1.177657 -1.393497 14 6 0 -0.424170 -1.338574 -0.804397 15 1 0 -0.564586 -2.399532 -0.642302 16 1 0 -1.155384 -0.935036 -1.499738 17 16 0 -1.598255 0.004879 0.763515 18 8 0 -1.047438 -0.109723 2.071821 19 8 0 -2.967115 0.047773 0.370811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450856 0.000000 3 C 2.501774 1.468677 0.000000 4 C 2.830513 2.502861 1.450531 0.000000 5 C 2.438040 2.854773 2.454693 1.363937 0.000000 6 C 1.364109 2.455445 2.853303 2.437542 1.442236 7 H 1.089691 2.177461 3.477904 3.920143 3.437874 8 H 3.920086 3.478509 2.177034 1.089649 2.143238 9 H 3.401506 3.943163 3.453237 2.144730 1.089308 10 H 2.144694 3.453833 3.941755 3.401116 2.176607 11 C 3.748437 2.452570 1.373847 2.467769 3.703980 12 H 4.624933 3.443821 2.154489 2.732730 4.077410 13 H 4.222952 2.793924 2.170350 3.444680 4.610409 14 C 2.467322 1.374232 2.455882 3.750458 4.217196 15 H 2.728877 2.153074 3.445786 4.624334 4.867622 16 H 3.443923 2.170587 2.798441 4.227473 4.932284 17 S 3.875575 2.763900 2.770180 3.878341 4.685125 18 O 3.859358 3.195422 3.215009 3.882568 4.421388 19 O 5.115751 3.896860 3.905156 5.122669 6.038227 6 7 8 9 10 6 C 0.000000 7 H 2.143079 0.000000 8 H 3.437659 5.009664 0.000000 9 H 2.176620 4.310693 2.499899 0.000000 10 H 1.089365 2.499200 4.310734 2.462144 0.000000 11 C 4.215930 4.617397 2.687812 4.605011 5.303655 12 H 4.870008 5.563489 2.510841 4.805225 5.932761 13 H 4.929007 4.930702 3.707251 5.563167 6.011513 14 C 3.703757 2.687274 4.619060 5.304709 4.604100 15 H 4.073074 2.506918 5.562833 5.929783 4.799544 16 H 4.611211 3.705119 4.935590 6.014984 5.563267 17 S 4.683478 4.381064 4.383524 5.645447 5.643174 18 O 4.410375 4.362308 4.396429 5.246401 5.230588 19 O 6.034821 5.503359 5.512906 7.007930 7.002986 11 12 13 14 15 11 C 0.000000 12 H 1.082769 0.000000 13 H 1.086875 1.796804 0.000000 14 C 2.815630 3.875965 2.671975 0.000000 15 H 3.877421 4.921378 3.694673 1.082416 0.000000 16 H 2.671817 3.692419 2.116008 1.086746 1.796938 17 S 2.388443 2.981317 2.504646 2.375225 2.970856 18 O 3.228364 3.636638 3.697145 3.189228 3.583691 19 O 3.143633 3.594251 2.804254 3.125643 3.576010 16 17 18 19 16 H 0.000000 17 S 2.490359 0.000000 18 O 3.667265 1.424149 0.000000 19 O 2.783386 1.424722 2.569708 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 1.777678 -1.415308 -0.091674 2 6 0 0.648671 -0.720210 -0.680883 3 6 0 0.657233 0.748285 -0.659428 4 6 0 1.788007 1.414751 -0.042003 5 6 0 2.831985 0.707815 0.478261 6 6 0 2.826305 -0.734198 0.453544 7 1 0 1.760697 -2.504624 -0.114664 8 1 0 1.776940 2.504212 -0.025034 9 1 0 3.689599 1.206795 0.927825 10 1 0 3.679970 -1.254970 0.885713 11 6 0 -0.483163 1.430984 -1.007096 12 1 0 -0.618117 2.480673 -0.778341 13 1 0 -1.168178 1.094887 -1.781106 14 6 0 -0.498506 -1.384371 -1.043361 15 1 0 -0.635636 -2.440178 -0.848196 16 1 0 -1.184161 -1.020935 -1.804155 17 16 0 -1.798538 0.001122 0.382128 18 8 0 -1.340038 -0.052154 1.729399 19 8 0 -3.136683 0.005866 -0.106929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9861649 0.7075028 0.6629029 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 337.9755406874 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997001 -0.076553 0.009180 0.006649 Ang= -8.88 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) = 0.439764791628E-02 A.U. after 18 cycles NFock= 17 Conv=0.53D-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 0.010150589 0.002686485 0.004226942 2 6 -0.003368721 0.003913731 -0.000404755 3 6 -0.004888562 -0.004061669 -0.000398179 4 6 0.010097430 -0.003448101 0.003575623 5 6 -0.007254962 0.007500142 -0.002597252 6 6 -0.007566193 -0.006917321 -0.003735553 7 1 0.000290933 0.000076179 0.000253498 8 1 0.000353719 -0.000096672 0.000167787 9 1 -0.000249049 0.000295872 -0.000100584 10 1 -0.000239166 -0.000264420 -0.000189533 11 6 0.001520056 -0.000445058 -0.001644058 12 1 0.000770611 -0.000093361 0.000349356 13 1 -0.000538609 0.000374255 0.000855363 14 6 0.001696762 0.001194756 -0.001854392 15 1 0.000546355 -0.000171139 0.000463745 16 1 -0.000495971 -0.000643505 0.000329290 17 16 -0.000474004 -0.000507261 0.000875116 18 8 -0.000467609 0.000392920 0.000159498 19 8 0.000116391 0.000214167 -0.000331913 ------------------------------------------------------------------- Cartesian Forces: Max 0.010150589 RMS 0.003177299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009546490 RMS 0.001453163 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04011 0.00459 0.00823 0.01135 0.01204 Eigenvalues --- 0.01346 0.01427 0.01854 0.02182 0.02321 Eigenvalues --- 0.02563 0.02703 0.02763 0.02958 0.03376 Eigenvalues --- 0.03576 0.03677 0.03756 0.04926 0.05568 Eigenvalues --- 0.05579 0.05811 0.06027 0.07217 0.10383 Eigenvalues --- 0.10463 0.10914 0.11325 0.11435 0.11831 Eigenvalues --- 0.15021 0.15463 0.16023 0.25574 0.25700 Eigenvalues --- 0.26162 0.26329 0.26939 0.27045 0.27724 Eigenvalues --- 0.28135 0.32703 0.36574 0.39777 0.48710 Eigenvalues --- 0.49374 0.51401 0.52123 0.53386 0.53961 Eigenvalues --- 0.71849 Eigenvectors required to have negative eigenvalues: R15 R18 D27 D24 D17 1 -0.66840 -0.42140 -0.26330 -0.26201 0.19346 D14 A31 A24 D18 D15 1 0.17913 0.15634 0.14985 0.12974 0.11541 RFO step: Lambda0=4.902677591D-05 Lambda=-7.83983045D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02401703 RMS(Int)= 0.00025484 Iteration 2 RMS(Cart)= 0.00030006 RMS(Int)= 0.00004360 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74172 0.00308 0.00000 0.01184 0.01184 2.75356 R2 2.57779 -0.00955 0.00000 -0.01897 -0.01896 2.55884 R3 2.05922 -0.00010 0.00000 0.00050 0.00050 2.05972 R4 2.77540 -0.00308 0.00000 -0.01600 -0.01604 2.75936 R5 2.59692 -0.00113 0.00000 -0.00104 -0.00104 2.59588 R6 2.74111 0.00322 0.00000 0.01345 0.01344 2.75455 R7 2.59619 -0.00135 0.00000 -0.00054 -0.00058 2.59561 R8 2.57747 -0.00937 0.00000 -0.01868 -0.01868 2.55879 R9 2.05914 -0.00008 0.00000 0.00046 0.00046 2.05960 R10 2.72543 0.00304 0.00000 0.01089 0.01090 2.73633 R11 2.05849 -0.00012 0.00000 0.00039 0.00039 2.05888 R12 2.05860 -0.00012 0.00000 0.00036 0.00036 2.05896 R13 2.04614 -0.00007 0.00000 0.00168 0.00168 2.04782 R14 2.05390 -0.00031 0.00000 -0.00218 -0.00218 2.05172 R15 4.51350 0.00026 0.00000 0.00521 0.00522 4.51872 R16 2.04547 0.00017 0.00000 0.00085 0.00085 2.04632 R17 2.05365 -0.00012 0.00000 -0.00092 -0.00092 2.05273 R18 4.48852 0.00075 0.00000 -0.01260 -0.01258 4.47595 R19 2.69125 -0.00007 0.00000 -0.00096 -0.00096 2.69029 R20 2.69233 -0.00001 0.00000 0.00072 0.00072 2.69305 A1 2.11917 0.00000 0.00000 0.00044 0.00043 2.11960 A2 2.04681 0.00037 0.00000 -0.00162 -0.00162 2.04519 A3 2.11712 -0.00038 0.00000 0.00115 0.00116 2.11827 A4 2.05846 -0.00058 0.00000 0.00068 0.00067 2.05913 A5 2.12371 0.00044 0.00000 -0.00423 -0.00416 2.11955 A6 2.08513 0.00020 0.00000 0.00525 0.00515 2.09028 A7 2.06028 -0.00081 0.00000 -0.00236 -0.00233 2.05795 A8 2.08097 0.00067 0.00000 0.01140 0.01127 2.09224 A9 2.12526 0.00022 0.00000 -0.00828 -0.00820 2.11706 A10 2.11871 0.00001 0.00000 0.00120 0.00117 2.11988 A11 2.04665 0.00040 0.00000 -0.00163 -0.00162 2.04503 A12 2.11770 -0.00041 0.00000 0.00044 0.00046 2.11816 A13 2.10444 0.00071 0.00000 0.00026 0.00025 2.10469 A14 2.12071 -0.00075 0.00000 0.00079 0.00079 2.12151 A15 2.05802 0.00004 0.00000 -0.00104 -0.00104 2.05698 A16 2.10494 0.00068 0.00000 -0.00025 -0.00025 2.10470 A17 2.12031 -0.00073 0.00000 0.00108 0.00108 2.12139 A18 2.05793 0.00005 0.00000 -0.00083 -0.00083 2.05709 A19 2.13145 -0.00015 0.00000 -0.01143 -0.01141 2.12004 A20 2.15282 0.00017 0.00000 0.01240 0.01239 2.16521 A21 1.58326 -0.00003 0.00000 0.00591 0.00572 1.58898 A22 1.95162 0.00006 0.00000 0.00104 0.00104 1.95266 A23 1.97017 0.00005 0.00000 0.00546 0.00560 1.97578 A24 1.45251 -0.00022 0.00000 -0.01449 -0.01439 1.43812 A25 2.12894 -0.00019 0.00000 -0.00632 -0.00630 2.12264 A26 2.15281 0.00029 0.00000 0.00392 0.00389 2.15671 A27 1.58748 -0.00002 0.00000 0.00699 0.00697 1.59445 A28 1.95250 -0.00006 0.00000 0.00142 0.00143 1.95393 A29 1.97297 -0.00004 0.00000 -0.00461 -0.00454 1.96844 A30 1.45025 0.00002 0.00000 0.00146 0.00139 1.45164 A31 1.26474 -0.00080 0.00000 0.00694 0.00678 1.27152 A32 1.97723 -0.00008 0.00000 0.00976 0.00973 1.98696 A33 1.89189 0.00023 0.00000 -0.01196 -0.01192 1.87998 A34 1.94950 0.00016 0.00000 0.00819 0.00817 1.95767 A35 1.88599 0.00043 0.00000 -0.01140 -0.01138 1.87462 A36 2.24880 -0.00018 0.00000 0.00079 0.00079 2.24960 D1 -0.01316 -0.00002 0.00000 -0.00836 -0.00839 -0.02156 D2 -2.96311 -0.00038 0.00000 -0.01914 -0.01913 -2.98224 D3 -3.14027 0.00004 0.00000 -0.00602 -0.00605 3.13687 D4 0.19297 -0.00032 0.00000 -0.01680 -0.01678 0.17619 D5 0.01713 -0.00001 0.00000 0.00440 0.00441 0.02154 D6 -3.12886 0.00005 0.00000 0.00564 0.00564 -3.12322 D7 -3.13953 -0.00007 0.00000 0.00194 0.00194 -3.13759 D8 -0.00234 -0.00001 0.00000 0.00318 0.00318 0.00084 D9 -0.00800 0.00013 0.00000 0.00786 0.00786 -0.00014 D10 -2.95794 -0.00033 0.00000 0.00450 0.00451 -2.95343 D11 2.94632 0.00051 0.00000 0.01733 0.01736 2.96368 D12 -0.00362 0.00005 0.00000 0.01397 0.01401 0.01039 D13 0.06977 0.00015 0.00000 0.01666 0.01668 0.08645 D14 -2.71372 0.00002 0.00000 0.01986 0.01988 -2.69384 D15 2.13206 0.00002 0.00000 0.01377 0.01385 2.14591 D16 -2.87732 -0.00013 0.00000 0.00622 0.00626 -2.87106 D17 0.62237 -0.00027 0.00000 0.00943 0.00947 0.63184 D18 -0.81504 -0.00026 0.00000 0.00333 0.00343 -0.81161 D19 0.02617 -0.00019 0.00000 -0.00368 -0.00367 0.02249 D20 -3.13210 -0.00018 0.00000 -0.00296 -0.00294 -3.13505 D21 2.97097 0.00034 0.00000 0.00207 0.00199 2.97296 D22 -0.18730 0.00034 0.00000 0.00278 0.00272 -0.18458 D23 2.87027 0.00030 0.00000 -0.01775 -0.01783 2.85244 D24 -0.62374 0.00060 0.00000 -0.01035 -0.01033 -0.63407 D25 0.81358 0.00031 0.00000 -0.02475 -0.02480 0.78878 D26 -0.07227 -0.00007 0.00000 -0.02201 -0.02205 -0.09433 D27 2.71691 0.00024 0.00000 -0.01462 -0.01456 2.70235 D28 -2.12896 -0.00006 0.00000 -0.02902 -0.02903 -2.15799 D29 -0.02320 0.00012 0.00000 -0.00044 -0.00047 -0.02367 D30 3.12399 0.00003 0.00000 -0.00064 -0.00065 3.12334 D31 3.13575 0.00011 0.00000 -0.00117 -0.00121 3.13454 D32 -0.00025 0.00002 0.00000 -0.00137 -0.00139 -0.00164 D33 0.00120 -0.00002 0.00000 0.00017 0.00017 0.00137 D34 -3.13615 -0.00008 0.00000 -0.00103 -0.00102 -3.13717 D35 3.13739 0.00006 0.00000 0.00037 0.00036 3.13775 D36 0.00005 0.00000 0.00000 -0.00083 -0.00084 -0.00080 D37 -0.90551 0.00041 0.00000 0.02305 0.02301 -0.88249 D38 0.95547 0.00032 0.00000 0.03262 0.03262 0.98810 D39 -2.71612 0.00022 0.00000 0.03063 0.03064 -2.68548 D40 -3.09806 0.00058 0.00000 0.03112 0.03109 -3.06697 D41 -1.23708 0.00049 0.00000 0.04069 0.04070 -1.19638 D42 1.37451 0.00039 0.00000 0.03870 0.03871 1.41323 D43 1.25023 0.00061 0.00000 0.03570 0.03567 1.28589 D44 3.11121 0.00051 0.00000 0.04526 0.04528 -3.12670 D45 -0.56039 0.00041 0.00000 0.04327 0.04329 -0.51710 D46 0.90271 -0.00027 0.00000 -0.01611 -0.01610 0.88661 D47 -0.99433 0.00010 0.00000 -0.02733 -0.02735 -1.02168 D48 2.72114 -0.00033 0.00000 -0.02446 -0.02448 2.69666 D49 3.09557 -0.00051 0.00000 -0.02103 -0.02101 3.07456 D50 1.19853 -0.00014 0.00000 -0.03225 -0.03226 1.16628 D51 -1.36919 -0.00057 0.00000 -0.02938 -0.02938 -1.39857 D52 -1.25259 -0.00057 0.00000 -0.01904 -0.01903 -1.27162 D53 3.13356 -0.00020 0.00000 -0.03026 -0.03028 3.10327 D54 0.56584 -0.00063 0.00000 -0.02739 -0.02741 0.53843 Item Value Threshold Converged? Maximum Force 0.009546 0.000450 NO RMS Force 0.001453 0.000300 NO Maximum Displacement 0.123359 0.001800 NO RMS Displacement 0.024009 0.001200 NO Predicted change in Energy=-3.769770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.917845 -1.437173 -0.007135 2 6 0 0.754226 -0.701476 -0.484570 3 6 0 0.787908 0.756461 -0.410841 4 6 0 1.984120 1.384559 0.136237 5 6 0 3.046291 0.648897 0.541276 6 6 0 3.012031 -0.796876 0.468578 7 1 0 1.876958 -2.524875 -0.064013 8 1 0 1.993820 2.473010 0.191476 9 1 0 3.947675 1.117616 0.934790 10 1 0 3.889592 -1.344848 0.810252 11 6 0 -0.357579 1.479658 -0.637680 12 1 0 -0.439565 2.518022 -0.338694 13 1 0 -1.113439 1.208090 -1.368242 14 6 0 -0.421401 -1.341724 -0.792771 15 1 0 -0.552881 -2.402323 -0.618284 16 1 0 -1.150039 -0.952877 -1.498349 17 16 0 -1.620448 -0.002818 0.749868 18 8 0 -1.112717 -0.123951 2.074361 19 8 0 -2.975803 0.042328 0.311815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457122 0.000000 3 C 2.500354 1.460189 0.000000 4 C 2.826149 2.499916 1.457644 0.000000 5 C 2.434304 2.851216 2.453242 1.354054 0.000000 6 C 1.354078 2.452606 2.851835 2.434278 1.448005 7 H 1.089955 2.182242 3.474693 3.916026 3.436066 8 H 3.915962 3.474333 2.182556 1.089895 2.134817 9 H 3.396230 3.939771 3.453300 2.136467 1.089515 10 H 2.136453 3.452682 3.940434 3.396289 2.181404 11 C 3.752739 2.452937 1.373539 2.468106 3.696814 12 H 4.616372 3.436798 2.148253 2.717452 4.052057 13 H 4.247200 2.813448 2.176167 3.448111 4.611107 14 C 2.469495 1.373683 2.451669 3.752627 4.215109 15 H 2.722041 2.149254 3.437829 4.620189 4.858865 16 H 3.445312 2.171906 2.803595 4.237739 4.933046 17 S 3.892293 2.766050 2.779196 3.910789 4.716641 18 O 3.904035 3.219804 3.250190 3.952509 4.499444 19 O 5.122348 3.885948 3.898428 5.141328 6.056914 6 7 8 9 10 6 C 0.000000 7 H 2.134954 0.000000 8 H 3.435942 5.005776 0.000000 9 H 2.181299 4.307345 2.491416 0.000000 10 H 1.089554 2.491486 4.307305 2.466296 0.000000 11 C 4.214343 4.621530 2.683901 4.597711 5.302151 12 H 4.853221 5.556307 2.490877 4.778155 5.914680 13 H 4.940982 4.957672 3.699703 5.561206 6.024421 14 C 3.698151 2.685775 4.621064 5.302985 4.599386 15 H 4.057996 2.495266 5.559701 5.920897 4.784824 16 H 4.606079 3.700164 4.947329 6.016128 5.557082 17 S 4.708451 4.388054 4.416386 5.682742 5.671440 18 O 4.477155 4.390357 4.465427 5.333637 5.302043 19 O 6.048388 5.502824 5.533521 7.034123 7.021848 11 12 13 14 15 11 C 0.000000 12 H 1.083658 0.000000 13 H 1.085723 1.797220 0.000000 14 C 2.826363 3.886407 2.704003 0.000000 15 H 3.886939 4.929585 3.729845 1.082868 0.000000 16 H 2.699254 3.727829 2.165189 1.086258 1.797778 17 S 2.391205 2.988995 2.491936 2.368569 2.961277 18 O 3.239901 3.640878 3.691321 3.190821 3.571377 19 O 3.134096 3.603433 2.765862 3.108164 3.565383 16 17 18 19 16 H 0.000000 17 S 2.485634 0.000000 18 O 3.667802 1.423638 0.000000 19 O 2.756909 1.425103 2.570079 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 1.785166 -1.414684 -0.095924 2 6 0 0.650086 -0.706057 -0.672678 3 6 0 0.663615 0.753624 -0.636607 4 6 0 1.812387 1.410453 -0.025360 5 6 0 2.851304 0.698714 0.472174 6 6 0 2.837002 -0.748788 0.436759 7 1 0 1.759482 -2.503927 -0.125793 8 1 0 1.807067 2.500024 0.000695 9 1 0 3.718289 1.188589 0.914217 10 1 0 3.694248 -1.276834 0.853199 11 6 0 -0.470676 1.456618 -0.961863 12 1 0 -0.583893 2.501474 -0.697718 13 1 0 -1.171079 1.156638 -1.735324 14 6 0 -0.494639 -1.368450 -1.043953 15 1 0 -0.627058 -2.425566 -0.850111 16 1 0 -1.176394 -1.007303 -1.808635 17 16 0 -1.811718 -0.003746 0.374851 18 8 0 -1.396108 -0.083561 1.734131 19 8 0 -3.133722 0.013344 -0.157062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9976491 0.7020554 0.6562516 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 337.7200760541 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007258 0.002401 0.001092 Ang= -0.88 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) = 0.402395511242E-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 0.000032088 -0.000662508 -0.000012872 2 6 -0.001073345 -0.001420952 -0.000637485 3 6 -0.001928782 0.001775113 0.000877166 4 6 0.000093324 0.000593767 0.000005344 5 6 0.000415976 0.000277553 0.000261611 6 6 0.000537664 -0.000277390 0.000044446 7 1 -0.000192017 -0.000044322 0.000018675 8 1 -0.000135738 0.000065339 -0.000074673 9 1 0.000133663 -0.000138733 0.000014281 10 1 0.000125707 0.000135721 0.000067998 11 6 0.001546825 -0.000230180 -0.000803393 12 1 0.000327119 -0.000012426 -0.000207533 13 1 -0.000239683 -0.000050859 0.000472559 14 6 0.001276426 0.000461613 -0.001400286 15 1 0.000226406 -0.000261499 0.000148608 16 1 -0.000538577 -0.000334762 0.000269609 17 16 -0.000521122 -0.000427458 0.000864557 18 8 -0.000207293 0.000353470 0.000218347 19 8 0.000121360 0.000198512 -0.000126958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001928782 RMS 0.000625226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001376537 RMS 0.000299064 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 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03898 0.00538 0.00721 0.01110 0.01158 Eigenvalues --- 0.01286 0.01432 0.01838 0.02003 0.02327 Eigenvalues --- 0.02610 0.02714 0.02762 0.02962 0.03358 Eigenvalues --- 0.03563 0.03630 0.03945 0.04837 0.05183 Eigenvalues --- 0.05574 0.05772 0.05993 0.07121 0.10378 Eigenvalues --- 0.10555 0.10914 0.11320 0.11454 0.11783 Eigenvalues --- 0.15033 0.15458 0.16055 0.25575 0.25700 Eigenvalues --- 0.26163 0.26329 0.26925 0.27050 0.27725 Eigenvalues --- 0.28135 0.32863 0.36649 0.39480 0.48787 Eigenvalues --- 0.49375 0.51387 0.52136 0.53359 0.53961 Eigenvalues --- 0.72090 Eigenvectors required to have negative eigenvalues: R15 R18 D24 D27 D17 1 0.69362 0.41559 0.25644 0.25514 -0.18722 A24 D14 A31 D18 D15 1 -0.16747 -0.16333 -0.15199 -0.12677 -0.10288 RFO step: Lambda0=3.707378734D-05 Lambda=-1.10895438D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01436686 RMS(Int)= 0.00010621 Iteration 2 RMS(Cart)= 0.00011906 RMS(Int)= 0.00002155 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75356 0.00059 0.00000 0.00033 0.00032 2.75388 R2 2.55884 0.00081 0.00000 0.00212 0.00211 2.56095 R3 2.05972 0.00005 0.00000 0.00001 0.00001 2.05973 R4 2.75936 0.00133 0.00000 0.00156 0.00156 2.76091 R5 2.59588 -0.00073 0.00000 0.00060 0.00058 2.59646 R6 2.75455 0.00056 0.00000 -0.00003 -0.00003 2.75452 R7 2.59561 -0.00138 0.00000 -0.00390 -0.00387 2.59174 R8 2.55879 0.00074 0.00000 0.00160 0.00160 2.56039 R9 2.05960 0.00006 0.00000 0.00008 0.00008 2.05969 R10 2.73633 0.00059 0.00000 -0.00002 -0.00002 2.73631 R11 2.05888 0.00006 0.00000 0.00007 0.00007 2.05895 R12 2.05896 0.00005 0.00000 0.00000 0.00000 2.05896 R13 2.04782 -0.00009 0.00000 0.00087 0.00087 2.04869 R14 2.05172 -0.00014 0.00000 -0.00056 -0.00056 2.05116 R15 4.51872 0.00054 0.00000 -0.02608 -0.02608 4.49264 R16 2.04632 0.00025 0.00000 0.00196 0.00196 2.04828 R17 2.05273 0.00007 0.00000 -0.00092 -0.00092 2.05181 R18 4.47595 0.00092 0.00000 -0.00098 -0.00097 4.47498 R19 2.69029 0.00010 0.00000 -0.00031 -0.00031 2.68998 R20 2.69305 -0.00007 0.00000 0.00032 0.00032 2.69337 A1 2.11960 -0.00006 0.00000 0.00016 0.00015 2.11974 A2 2.04519 -0.00014 0.00000 -0.00139 -0.00138 2.04381 A3 2.11827 0.00020 0.00000 0.00123 0.00124 2.11952 A4 2.05913 -0.00005 0.00000 -0.00089 -0.00085 2.05828 A5 2.11955 0.00000 0.00000 -0.00231 -0.00228 2.11727 A6 2.09028 0.00005 0.00000 0.00260 0.00253 2.09281 A7 2.05795 -0.00001 0.00000 0.00098 0.00095 2.05890 A8 2.09224 0.00006 0.00000 0.00044 0.00037 2.09261 A9 2.11706 -0.00001 0.00000 0.00144 0.00142 2.11848 A10 2.11988 -0.00004 0.00000 -0.00035 -0.00034 2.11954 A11 2.04503 -0.00014 0.00000 -0.00109 -0.00110 2.04393 A12 2.11816 0.00018 0.00000 0.00143 0.00143 2.11959 A13 2.10469 0.00008 0.00000 -0.00009 -0.00009 2.10460 A14 2.12151 0.00015 0.00000 0.00162 0.00162 2.12313 A15 2.05698 -0.00023 0.00000 -0.00152 -0.00152 2.05546 A16 2.10470 0.00008 0.00000 0.00012 0.00012 2.10481 A17 2.12139 0.00016 0.00000 0.00155 0.00155 2.12294 A18 2.05709 -0.00023 0.00000 -0.00168 -0.00167 2.05542 A19 2.12004 -0.00013 0.00000 -0.00517 -0.00519 2.11486 A20 2.16521 0.00012 0.00000 0.00492 0.00492 2.17013 A21 1.58898 -0.00004 0.00000 0.00180 0.00180 1.59078 A22 1.95266 0.00003 0.00000 -0.00143 -0.00143 1.95123 A23 1.97578 0.00015 0.00000 0.00751 0.00753 1.98330 A24 1.43812 -0.00014 0.00000 -0.00241 -0.00242 1.43570 A25 2.12264 -0.00013 0.00000 -0.00829 -0.00826 2.11438 A26 2.15671 0.00030 0.00000 0.00983 0.00980 2.16651 A27 1.59445 -0.00021 0.00000 0.00120 0.00115 1.59560 A28 1.95393 -0.00010 0.00000 -0.00075 -0.00076 1.95317 A29 1.96844 0.00016 0.00000 0.00225 0.00224 1.97068 A30 1.45164 -0.00006 0.00000 -0.00282 -0.00277 1.44887 A31 1.27152 -0.00009 0.00000 0.00630 0.00626 1.27778 A32 1.98696 -0.00011 0.00000 0.00388 0.00376 1.99073 A33 1.87998 -0.00001 0.00000 -0.00960 -0.00958 1.87040 A34 1.95767 0.00033 0.00000 0.01480 0.01479 1.97246 A35 1.87462 -0.00006 0.00000 -0.01172 -0.01171 1.86291 A36 2.24960 -0.00005 0.00000 -0.00062 -0.00061 2.24899 D1 -0.02156 -0.00006 0.00000 -0.00446 -0.00445 -0.02600 D2 -2.98224 -0.00011 0.00000 -0.00098 -0.00097 -2.98321 D3 3.13687 -0.00006 0.00000 -0.00468 -0.00468 3.13219 D4 0.17619 -0.00010 0.00000 -0.00121 -0.00120 0.17499 D5 0.02154 0.00002 0.00000 0.00476 0.00476 0.02630 D6 -3.12322 0.00001 0.00000 0.00386 0.00386 -3.11936 D7 -3.13759 0.00001 0.00000 0.00497 0.00498 -3.13261 D8 0.00084 0.00000 0.00000 0.00407 0.00408 0.00491 D9 -0.00014 0.00010 0.00000 0.00236 0.00235 0.00221 D10 -2.95343 -0.00018 0.00000 -0.01454 -0.01455 -2.96798 D11 2.96368 0.00014 0.00000 -0.00157 -0.00158 2.96209 D12 0.01039 -0.00013 0.00000 -0.01847 -0.01849 -0.00809 D13 0.08645 0.00004 0.00000 0.01596 0.01595 0.10241 D14 -2.69384 -0.00019 0.00000 0.01345 0.01343 -2.68041 D15 2.14591 0.00004 0.00000 0.01663 0.01660 2.16251 D16 -2.87106 0.00000 0.00000 0.01986 0.01986 -2.85120 D17 0.63184 -0.00023 0.00000 0.01735 0.01733 0.64917 D18 -0.81161 0.00000 0.00000 0.02053 0.02050 -0.79110 D19 0.02249 -0.00009 0.00000 -0.00076 -0.00076 0.02174 D20 -3.13505 -0.00011 0.00000 -0.00179 -0.00179 -3.13684 D21 2.97296 0.00019 0.00000 0.01628 0.01629 2.98925 D22 -0.18458 0.00017 0.00000 0.01525 0.01526 -0.16932 D23 2.85244 0.00038 0.00000 0.01691 0.01690 2.86934 D24 -0.63407 0.00047 0.00000 0.01037 0.01037 -0.62370 D25 0.78878 0.00026 0.00000 0.00827 0.00826 0.79704 D26 -0.09433 0.00009 0.00000 -0.00052 -0.00054 -0.09486 D27 2.70235 0.00019 0.00000 -0.00706 -0.00707 2.69528 D28 -2.15799 -0.00002 0.00000 -0.00916 -0.00918 -2.16717 D29 -0.02367 0.00004 0.00000 0.00098 0.00098 -0.02269 D30 3.12334 0.00000 0.00000 -0.00115 -0.00116 3.12218 D31 3.13454 0.00007 0.00000 0.00207 0.00208 3.13662 D32 -0.00164 0.00002 0.00000 -0.00006 -0.00005 -0.00170 D33 0.00137 -0.00001 0.00000 -0.00300 -0.00300 -0.00163 D34 -3.13717 0.00000 0.00000 -0.00213 -0.00213 -3.13931 D35 3.13775 0.00004 0.00000 -0.00093 -0.00094 3.13681 D36 -0.00080 0.00004 0.00000 -0.00007 -0.00007 -0.00087 D37 -0.88249 -0.00017 0.00000 0.00159 0.00158 -0.88092 D38 0.98810 0.00018 0.00000 0.01959 0.01961 1.00771 D39 -2.68548 -0.00008 0.00000 0.01028 0.01029 -2.67519 D40 -3.06697 -0.00006 0.00000 0.00406 0.00403 -3.06293 D41 -1.19638 0.00029 0.00000 0.02207 0.02207 -1.17431 D42 1.41323 0.00003 0.00000 0.01276 0.01275 1.42598 D43 1.28589 -0.00003 0.00000 0.00646 0.00645 1.29234 D44 -3.12670 0.00032 0.00000 0.02447 0.02448 -3.10222 D45 -0.51710 0.00006 0.00000 0.01516 0.01516 -0.50193 D46 0.88661 -0.00002 0.00000 -0.00930 -0.00931 0.87730 D47 -1.02168 0.00019 0.00000 -0.01287 -0.01292 -1.03460 D48 2.69666 -0.00004 0.00000 -0.01524 -0.01526 2.68140 D49 3.07456 -0.00022 0.00000 -0.01733 -0.01732 3.05724 D50 1.16628 -0.00001 0.00000 -0.02089 -0.02093 1.14535 D51 -1.39857 -0.00025 0.00000 -0.02327 -0.02327 -1.42184 D52 -1.27162 -0.00036 0.00000 -0.01921 -0.01920 -1.29082 D53 3.10327 -0.00014 0.00000 -0.02277 -0.02280 3.08047 D54 0.53843 -0.00038 0.00000 -0.02515 -0.02514 0.51329 Item Value Threshold Converged? Maximum Force 0.001377 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.066824 0.001800 NO RMS Displacement 0.014364 0.001200 NO Predicted change in Energy=-3.746811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.922202 -1.438185 -0.014689 2 6 0 0.753811 -0.702870 -0.481460 3 6 0 0.784142 0.755370 -0.396743 4 6 0 1.981896 1.383751 0.146585 5 6 0 3.049564 0.648069 0.539797 6 6 0 3.019402 -0.797204 0.456316 7 1 0 1.881506 -2.525677 -0.075706 8 1 0 1.987711 2.471963 0.207633 9 1 0 3.953332 1.115271 0.929731 10 1 0 3.902355 -1.343284 0.786954 11 6 0 -0.358392 1.477561 -0.629200 12 1 0 -0.433995 2.518288 -0.335109 13 1 0 -1.113760 1.209682 -1.361188 14 6 0 -0.421296 -1.347240 -0.784371 15 1 0 -0.543854 -2.407610 -0.596109 16 1 0 -1.156536 -0.973514 -1.490525 17 16 0 -1.625042 0.005239 0.741897 18 8 0 -1.145051 -0.100740 2.077807 19 8 0 -2.971399 0.050831 0.276454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457292 0.000000 3 C 2.500565 1.461013 0.000000 4 C 2.827171 2.501323 1.457629 0.000000 5 C 2.435335 2.852803 2.453723 1.354903 0.000000 6 C 1.355195 2.453819 2.852119 2.434937 1.447995 7 H 1.089963 2.181504 3.474556 3.917030 3.437422 8 H 3.917011 3.475187 2.181866 1.089939 2.136459 9 H 3.396698 3.941323 3.454392 2.138214 1.089551 10 H 2.138374 3.454320 3.940651 3.396315 2.180327 11 C 3.752374 2.452163 1.371489 2.467304 3.697132 12 H 4.616060 3.436300 2.143720 2.712145 4.049489 13 H 4.247508 2.814178 2.176830 3.447719 4.611120 14 C 2.468332 1.373989 2.454446 3.755039 4.216817 15 H 2.712796 2.145511 3.436242 4.615780 4.851815 16 H 3.445669 2.177358 2.819864 4.252832 4.943988 17 S 3.903694 2.767121 2.768278 3.907005 4.722925 18 O 3.946561 3.243160 3.252401 3.963727 4.530010 19 O 5.123403 3.875524 3.879905 5.131147 6.056240 6 7 8 9 10 6 C 0.000000 7 H 2.136698 0.000000 8 H 3.437104 5.006793 0.000000 9 H 2.180345 4.308117 2.495136 0.000000 10 H 1.089555 2.495208 4.307852 2.463225 0.000000 11 C 4.214546 4.620543 2.682038 4.599183 5.302511 12 H 4.852297 5.556116 2.482211 4.776705 5.913940 13 H 4.941047 4.957519 3.697794 5.561713 6.024414 14 C 3.698682 2.682130 4.623170 5.304665 4.600330 15 H 4.049420 2.483371 5.555633 5.912999 4.776444 16 H 4.610828 3.693321 4.964005 6.027554 5.560217 17 S 4.721899 4.401123 4.407057 5.690844 5.689697 18 O 4.522938 4.435988 4.464365 5.365657 5.355980 19 O 6.053199 5.505733 5.519003 7.036455 7.032258 11 12 13 14 15 11 C 0.000000 12 H 1.084120 0.000000 13 H 1.085425 1.796488 0.000000 14 C 2.829759 3.891568 2.711102 0.000000 15 H 3.889736 4.934031 3.740981 1.083904 0.000000 16 H 2.717846 3.748298 2.187442 1.085772 1.797774 17 S 2.377402 2.982273 2.476904 2.368057 2.963286 18 O 3.230752 3.631401 3.680336 3.204629 3.582306 19 O 3.111844 3.591765 2.734159 3.095638 3.563463 16 17 18 19 16 H 0.000000 17 S 2.482169 0.000000 18 O 3.673536 1.423474 0.000000 19 O 2.732256 1.425270 2.569707 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 1.797196 -1.414478 -0.074404 2 6 0 0.653319 -0.721529 -0.653254 3 6 0 0.657755 0.739376 -0.636023 4 6 0 1.806960 1.412509 -0.043653 5 6 0 2.855375 0.714071 0.455116 6 6 0 2.850844 -0.733823 0.438514 7 1 0 1.775707 -2.504164 -0.086319 8 1 0 1.793640 2.502324 -0.034093 9 1 0 3.723970 1.214118 0.882454 10 1 0 3.716645 -1.248925 0.853468 11 6 0 -0.476111 1.430538 -0.978990 12 1 0 -0.585874 2.482370 -0.740414 13 1 0 -1.176103 1.116197 -1.746679 14 6 0 -0.489453 -1.399082 -1.003741 15 1 0 -0.609960 -2.451488 -0.774030 16 1 0 -1.179947 -1.071061 -1.774793 17 16 0 -1.812858 0.002238 0.371975 18 8 0 -1.423578 -0.033439 1.740722 19 8 0 -3.124879 0.003355 -0.184795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0031886 0.7007869 0.6542844 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 337.6723952954 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.010626 0.000843 -0.001082 Ang= 1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401418421615E-02 A.U. after 16 cycles NFock= 15 Conv=0.71D-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 0.000641872 0.000076843 0.000413967 2 6 -0.000498985 -0.000117577 0.000436087 3 6 0.001192165 -0.000987086 -0.000699368 4 6 0.000435420 -0.000086076 0.000378525 5 6 -0.000221825 0.000377511 -0.000225400 6 6 -0.000474607 -0.000484126 -0.000196094 7 1 0.000077240 0.000015376 -0.000013173 8 1 0.000016115 -0.000022602 0.000049387 9 1 -0.000032563 0.000022076 -0.000007304 10 1 -0.000048346 -0.000028631 0.000021497 11 6 -0.000735079 0.001384115 -0.000388967 12 1 -0.000170135 0.000044345 0.000003178 13 1 -0.000104004 -0.000004287 -0.000188621 14 6 0.000805422 0.000119653 -0.000346225 15 1 0.000020769 -0.000138843 -0.000338227 16 1 -0.000177253 0.000058934 0.000208031 17 16 -0.000485561 -0.000674753 0.000634639 18 8 -0.000029851 0.000241839 0.000219453 19 8 -0.000210797 0.000203289 0.000038616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384115 RMS 0.000418669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001497553 RMS 0.000213549 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 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03727 0.00308 0.00784 0.00987 0.01147 Eigenvalues --- 0.01250 0.01449 0.01858 0.01958 0.02338 Eigenvalues --- 0.02623 0.02715 0.02763 0.02963 0.03349 Eigenvalues --- 0.03520 0.03601 0.04037 0.04630 0.05143 Eigenvalues --- 0.05591 0.05819 0.06002 0.07129 0.10283 Eigenvalues --- 0.10584 0.10914 0.11303 0.11459 0.11778 Eigenvalues --- 0.15043 0.15466 0.16081 0.25574 0.25701 Eigenvalues --- 0.26166 0.26332 0.26899 0.27058 0.27726 Eigenvalues --- 0.28135 0.33043 0.36765 0.39353 0.48795 Eigenvalues --- 0.49376 0.51390 0.52159 0.53365 0.53962 Eigenvalues --- 0.72251 Eigenvectors required to have negative eigenvalues: R15 R18 D24 D27 D17 1 0.65157 0.47151 0.26322 0.23441 -0.18642 A24 D14 A31 D45 A30 1 -0.16779 -0.14998 -0.14575 0.14348 -0.09003 RFO step: Lambda0=1.560181783D-05 Lambda=-3.37260185D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00420999 RMS(Int)= 0.00001647 Iteration 2 RMS(Cart)= 0.00001539 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75388 0.00032 0.00000 0.00041 0.00041 2.75429 R2 2.56095 -0.00061 0.00000 -0.00097 -0.00097 2.55998 R3 2.05973 -0.00002 0.00000 -0.00013 -0.00013 2.05960 R4 2.76091 -0.00005 0.00000 -0.00072 -0.00072 2.76020 R5 2.59646 -0.00023 0.00000 -0.00051 -0.00051 2.59595 R6 2.75452 0.00025 0.00000 -0.00018 -0.00018 2.75434 R7 2.59174 0.00150 0.00000 0.00569 0.00569 2.59743 R8 2.56039 -0.00036 0.00000 -0.00030 -0.00030 2.56010 R9 2.05969 -0.00002 0.00000 -0.00011 -0.00011 2.05958 R10 2.73631 0.00024 0.00000 0.00040 0.00040 2.73672 R11 2.05895 -0.00002 0.00000 -0.00003 -0.00003 2.05892 R12 2.05896 -0.00002 0.00000 0.00001 0.00001 2.05897 R13 2.04869 0.00006 0.00000 -0.00028 -0.00028 2.04841 R14 2.05116 0.00020 0.00000 0.00064 0.00064 2.05179 R15 4.49264 0.00075 0.00000 -0.01461 -0.01461 4.47803 R16 2.04828 0.00007 0.00000 0.00046 0.00046 2.04874 R17 2.05181 0.00001 0.00000 0.00035 0.00035 2.05216 R18 4.47498 0.00064 0.00000 -0.00204 -0.00204 4.47294 R19 2.68998 0.00018 0.00000 0.00043 0.00043 2.69041 R20 2.69337 0.00019 0.00000 0.00027 0.00027 2.69364 A1 2.11974 0.00000 0.00000 -0.00072 -0.00072 2.11902 A2 2.04381 0.00007 0.00000 0.00046 0.00046 2.04426 A3 2.11952 -0.00007 0.00000 0.00026 0.00026 2.11977 A4 2.05828 -0.00001 0.00000 0.00074 0.00074 2.05901 A5 2.11727 -0.00003 0.00000 0.00147 0.00147 2.11874 A6 2.09281 0.00005 0.00000 -0.00157 -0.00158 2.09123 A7 2.05890 -0.00008 0.00000 -0.00013 -0.00013 2.05877 A8 2.09261 -0.00008 0.00000 -0.00064 -0.00066 2.09195 A9 2.11848 0.00014 0.00000 -0.00021 -0.00021 2.11827 A10 2.11954 -0.00003 0.00000 -0.00042 -0.00042 2.11912 A11 2.04393 0.00005 0.00000 0.00028 0.00028 2.04420 A12 2.11959 -0.00002 0.00000 0.00015 0.00015 2.11974 A13 2.10460 0.00006 0.00000 0.00034 0.00034 2.10494 A14 2.12313 -0.00007 0.00000 -0.00022 -0.00022 2.12290 A15 2.05546 0.00000 0.00000 -0.00013 -0.00013 2.05533 A16 2.10481 0.00005 0.00000 0.00016 0.00016 2.10497 A17 2.12294 -0.00007 0.00000 -0.00006 -0.00006 2.12288 A18 2.05542 0.00002 0.00000 -0.00010 -0.00010 2.05532 A19 2.11486 0.00020 0.00000 0.00017 0.00016 2.11502 A20 2.17013 -0.00012 0.00000 -0.00295 -0.00298 2.16714 A21 1.59078 -0.00015 0.00000 0.00139 0.00139 1.59217 A22 1.95123 -0.00007 0.00000 0.00025 0.00025 1.95148 A23 1.98330 -0.00004 0.00000 -0.00403 -0.00403 1.97928 A24 1.43570 0.00011 0.00000 0.00974 0.00975 1.44545 A25 2.11438 -0.00014 0.00000 -0.00007 -0.00007 2.11431 A26 2.16651 0.00016 0.00000 0.00146 0.00145 2.16796 A27 1.59560 0.00020 0.00000 -0.00239 -0.00239 1.59322 A28 1.95317 -0.00003 0.00000 -0.00234 -0.00233 1.95084 A29 1.97068 0.00006 0.00000 0.00715 0.00715 1.97783 A30 1.44887 -0.00017 0.00000 -0.00124 -0.00124 1.44763 A31 1.27778 -0.00009 0.00000 0.00188 0.00188 1.27966 A32 1.99073 0.00007 0.00000 -0.00375 -0.00375 1.98698 A33 1.87040 -0.00013 0.00000 0.00126 0.00125 1.87165 A34 1.97246 0.00010 0.00000 0.00245 0.00245 1.97491 A35 1.86291 0.00017 0.00000 0.00276 0.00276 1.86567 A36 2.24899 -0.00010 0.00000 -0.00225 -0.00227 2.24672 D1 -0.02600 0.00004 0.00000 0.00055 0.00055 -0.02546 D2 -2.98321 -0.00004 0.00000 -0.00320 -0.00320 -2.98641 D3 3.13219 0.00005 0.00000 0.00075 0.00075 3.13294 D4 0.17499 -0.00003 0.00000 -0.00300 -0.00300 0.17199 D5 0.02630 -0.00001 0.00000 -0.00150 -0.00150 0.02481 D6 -3.11936 -0.00002 0.00000 -0.00207 -0.00207 -3.12142 D7 -3.13261 -0.00002 0.00000 -0.00171 -0.00171 -3.13432 D8 0.00491 -0.00003 0.00000 -0.00227 -0.00227 0.00264 D9 0.00221 -0.00007 0.00000 -0.00056 -0.00056 0.00165 D10 -2.96798 0.00001 0.00000 0.00572 0.00572 -2.96226 D11 2.96209 0.00000 0.00000 0.00346 0.00346 2.96555 D12 -0.00809 0.00008 0.00000 0.00974 0.00973 0.00164 D13 0.10241 -0.00019 0.00000 -0.00741 -0.00741 0.09500 D14 -2.68041 -0.00012 0.00000 -0.00360 -0.00360 -2.68401 D15 2.16251 -0.00004 0.00000 -0.00038 -0.00038 2.16213 D16 -2.85120 -0.00027 0.00000 -0.01147 -0.01147 -2.86267 D17 0.64917 -0.00020 0.00000 -0.00767 -0.00767 0.64150 D18 -0.79110 -0.00011 0.00000 -0.00445 -0.00444 -0.79555 D19 0.02174 0.00008 0.00000 0.00164 0.00163 0.02337 D20 -3.13684 0.00007 0.00000 0.00176 0.00176 -3.13508 D21 2.98925 -0.00003 0.00000 -0.00478 -0.00479 2.98446 D22 -0.16932 -0.00004 0.00000 -0.00466 -0.00466 -0.17398 D23 2.86934 -0.00010 0.00000 -0.00860 -0.00860 2.86074 D24 -0.62370 -0.00007 0.00000 -0.01772 -0.01772 -0.64142 D25 0.79704 -0.00002 0.00000 -0.00471 -0.00471 0.79233 D26 -0.09486 0.00001 0.00000 -0.00211 -0.00211 -0.09697 D27 2.69528 0.00004 0.00000 -0.01124 -0.01123 2.68405 D28 -2.16717 0.00008 0.00000 0.00178 0.00178 -2.16539 D29 -0.02269 -0.00006 0.00000 -0.00261 -0.00261 -0.02530 D30 3.12218 -0.00002 0.00000 -0.00131 -0.00131 3.12087 D31 3.13662 -0.00004 0.00000 -0.00274 -0.00274 3.13388 D32 -0.00170 0.00000 0.00000 -0.00145 -0.00145 -0.00314 D33 -0.00163 0.00002 0.00000 0.00255 0.00255 0.00092 D34 -3.13931 0.00003 0.00000 0.00310 0.00310 -3.13621 D35 3.13681 -0.00002 0.00000 0.00130 0.00130 3.13811 D36 -0.00087 -0.00001 0.00000 0.00185 0.00185 0.00098 D37 -0.88092 0.00017 0.00000 0.00092 0.00092 -0.88000 D38 1.00771 0.00023 0.00000 0.00497 0.00496 1.01267 D39 -2.67519 -0.00003 0.00000 -0.00221 -0.00221 -2.67740 D40 -3.06293 0.00003 0.00000 0.00131 0.00131 -3.06163 D41 -1.17431 0.00009 0.00000 0.00536 0.00535 -1.16896 D42 1.42598 -0.00016 0.00000 -0.00182 -0.00183 1.42415 D43 1.29234 0.00006 0.00000 -0.00294 -0.00293 1.28942 D44 -3.10222 0.00012 0.00000 0.00111 0.00112 -3.10110 D45 -0.50193 -0.00013 0.00000 -0.00607 -0.00606 -0.50799 D46 0.87730 0.00022 0.00000 0.00384 0.00384 0.88114 D47 -1.03460 0.00018 0.00000 0.00773 0.00773 -1.02686 D48 2.68140 0.00002 0.00000 0.00498 0.00498 2.68638 D49 3.05724 0.00018 0.00000 0.00482 0.00482 3.06206 D50 1.14535 0.00015 0.00000 0.00870 0.00871 1.15405 D51 -1.42184 -0.00002 0.00000 0.00596 0.00596 -1.41588 D52 -1.29082 0.00008 0.00000 0.00199 0.00199 -1.28883 D53 3.08047 0.00004 0.00000 0.00588 0.00588 3.08635 D54 0.51329 -0.00012 0.00000 0.00313 0.00313 0.51641 Item Value Threshold Converged? Maximum Force 0.001498 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.020352 0.001800 NO RMS Displacement 0.004211 0.001200 NO Predicted change in Energy=-9.089782D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.921985 -1.439505 -0.011761 2 6 0 0.754004 -0.704106 -0.480092 3 6 0 0.784272 0.753919 -0.398270 4 6 0 1.981590 1.383163 0.144761 5 6 0 3.049181 0.647840 0.538318 6 6 0 3.018412 -0.797848 0.458650 7 1 0 1.881336 -2.527004 -0.071428 8 1 0 1.987099 2.471342 0.205391 9 1 0 3.953219 1.115568 0.926947 10 1 0 3.900552 -1.343398 0.792328 11 6 0 -0.362737 1.476101 -0.626469 12 1 0 -0.440754 2.514971 -0.327044 13 1 0 -1.112683 1.211949 -1.365850 14 6 0 -0.420718 -1.346827 -0.786754 15 1 0 -0.542157 -2.409029 -0.606879 16 1 0 -1.156563 -0.970851 -1.491366 17 16 0 -1.621329 0.005465 0.740470 18 8 0 -1.138216 -0.094049 2.075997 19 8 0 -2.969898 0.052000 0.281125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457507 0.000000 3 C 2.500978 1.460633 0.000000 4 C 2.827632 2.500820 1.457532 0.000000 5 C 2.435193 2.851799 2.453215 1.354746 0.000000 6 C 1.354682 2.453073 2.851960 2.435227 1.448208 7 H 1.089892 2.181935 3.474886 3.917421 3.437337 8 H 3.917413 3.474749 2.181913 1.089882 2.136356 9 H 3.396392 3.940298 3.453870 2.137930 1.089535 10 H 2.137878 3.453768 3.940490 3.396453 2.180455 11 C 3.754808 2.453944 1.374501 2.469677 3.699180 12 H 4.617339 3.437052 2.146407 2.715021 4.051503 13 H 4.251232 2.817863 2.178173 3.447576 4.611419 14 C 2.469304 1.373718 2.452764 3.753884 4.216006 15 H 2.714063 2.145430 3.436156 4.616814 4.853208 16 H 3.447655 2.178094 2.817185 4.250446 4.942475 17 S 3.899855 2.763236 2.764747 3.903069 4.718811 18 O 3.941297 3.238249 3.246075 3.955378 4.522074 19 O 5.122587 3.875383 3.879183 5.129115 6.053965 6 7 8 9 10 6 C 0.000000 7 H 2.136330 0.000000 8 H 3.437346 5.007123 0.000000 9 H 2.180441 4.307874 2.494874 0.000000 10 H 1.089558 2.494840 4.307905 2.463211 0.000000 11 C 4.216693 4.622638 2.684070 4.601149 5.304545 12 H 4.853649 5.556883 2.485933 4.778894 5.914976 13 H 4.943079 4.961799 3.696419 5.561436 6.026612 14 C 3.698651 2.684020 4.621726 5.303912 4.600748 15 H 4.050791 2.484742 5.556522 5.914711 4.778180 16 H 4.611172 3.696846 4.960876 6.025882 5.561336 17 S 4.717196 4.397868 4.403138 5.687064 5.684478 18 O 4.515385 4.432652 4.455109 5.357817 5.347697 19 O 6.050919 5.505454 5.516410 7.034047 7.029335 11 12 13 14 15 11 C 0.000000 12 H 1.083971 0.000000 13 H 1.085761 1.796795 0.000000 14 C 2.828069 3.889115 2.713208 0.000000 15 H 3.889320 4.932987 3.743396 1.084147 0.000000 16 H 2.713997 3.744193 2.186846 1.085958 1.796710 17 S 2.369673 2.971694 2.480103 2.366976 2.968121 18 O 3.220258 3.614975 3.681385 3.206181 3.593361 19 O 3.106297 3.582271 2.739938 3.097645 3.569193 16 17 18 19 16 H 0.000000 17 S 2.479979 0.000000 18 O 3.673581 1.423704 0.000000 19 O 2.734252 1.425413 2.568649 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 1.797127 -1.414459 -0.068803 2 6 0 0.652865 -0.724030 -0.650437 3 6 0 0.656065 0.736560 -0.639752 4 6 0 1.804455 1.413101 -0.049926 5 6 0 2.853632 0.717281 0.450472 6 6 0 2.849605 -0.730892 0.441284 7 1 0 1.776618 -2.504131 -0.076625 8 1 0 1.789833 2.502865 -0.043530 9 1 0 3.722285 1.219684 0.874878 10 1 0 3.715042 -1.243472 0.860112 11 6 0 -0.483349 1.425907 -0.980030 12 1 0 -0.596748 2.476593 -0.738800 13 1 0 -1.177511 1.112439 -1.753822 14 6 0 -0.488798 -1.402067 -1.002535 15 1 0 -0.606503 -2.456226 -0.778325 16 1 0 -1.180667 -1.074323 -1.772733 17 16 0 -1.809885 0.001368 0.371391 18 8 0 -1.416951 -0.024013 1.739563 19 8 0 -3.124773 0.001049 -0.178944 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0044969 0.7018170 0.6551362 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 337.7439909123 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001657 -0.000406 -0.000346 Ang= 0.20 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) = 0.400742405361E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-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 -0.000229453 0.000018161 -0.000032224 2 6 0.000390106 0.000724229 -0.000074489 3 6 -0.000118066 -0.000077882 -0.000164412 4 6 -0.000246818 -0.000035799 0.000016834 5 6 0.000091158 -0.000120647 0.000010564 6 6 0.000152732 0.000165290 0.000046462 7 1 0.000006537 -0.000004929 0.000010438 8 1 0.000018927 0.000001118 0.000005024 9 1 -0.000009226 0.000009284 0.000003560 10 1 -0.000001518 -0.000008333 -0.000006934 11 6 0.000557458 -0.000306150 0.000084371 12 1 0.000002973 0.000005323 -0.000028939 13 1 -0.000045917 -0.000037009 0.000029177 14 6 -0.000229600 -0.000294915 -0.000133656 15 1 -0.000074580 0.000012249 -0.000038770 16 1 0.000033129 0.000016607 0.000056426 17 16 -0.000041216 -0.000407866 -0.000023861 18 8 -0.000056438 0.000184262 0.000198069 19 8 -0.000200188 0.000157006 0.000042358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724229 RMS 0.000178693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464890 RMS 0.000104058 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 13 14 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 --- -0.03429 0.00346 0.00581 0.00909 0.01143 Eigenvalues --- 0.01246 0.01466 0.01860 0.01982 0.02353 Eigenvalues --- 0.02624 0.02716 0.02763 0.02963 0.03357 Eigenvalues --- 0.03460 0.03626 0.04050 0.04574 0.05183 Eigenvalues --- 0.05587 0.05814 0.06002 0.07085 0.10268 Eigenvalues --- 0.10661 0.10915 0.11304 0.11484 0.11826 Eigenvalues --- 0.15044 0.15464 0.16083 0.25574 0.25702 Eigenvalues --- 0.26182 0.26333 0.26914 0.27090 0.27726 Eigenvalues --- 0.28135 0.33037 0.37201 0.39456 0.48953 Eigenvalues --- 0.49377 0.51404 0.52214 0.53369 0.53961 Eigenvalues --- 0.72395 Eigenvectors required to have negative eigenvalues: R15 R18 D24 D27 D17 1 -0.60944 -0.49693 -0.26390 -0.22705 0.20834 D14 A24 D45 A31 A30 1 0.15986 0.14917 -0.14718 0.13610 0.10052 RFO step: Lambda0=6.383257041D-07 Lambda=-1.17809340D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00490648 RMS(Int)= 0.00002350 Iteration 2 RMS(Cart)= 0.00002112 RMS(Int)= 0.00000791 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75429 -0.00008 0.00000 -0.00007 -0.00007 2.75422 R2 2.55998 0.00015 0.00000 0.00043 0.00043 2.56041 R3 2.05960 0.00000 0.00000 -0.00004 -0.00004 2.05956 R4 2.76020 -0.00046 0.00000 -0.00176 -0.00176 2.75844 R5 2.59595 0.00042 0.00000 0.00207 0.00207 2.59802 R6 2.75434 -0.00011 0.00000 -0.00047 -0.00047 2.75387 R7 2.59743 -0.00045 0.00000 -0.00152 -0.00152 2.59591 R8 2.56010 0.00006 0.00000 0.00026 0.00026 2.56036 R9 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R10 2.73672 -0.00013 0.00000 -0.00035 -0.00035 2.73637 R11 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05891 R12 2.05897 0.00000 0.00000 -0.00004 -0.00004 2.05892 R13 2.04841 0.00000 0.00000 0.00054 0.00054 2.04894 R14 2.05179 0.00002 0.00000 0.00024 0.00024 2.05203 R15 4.47803 0.00016 0.00000 -0.01062 -0.01062 4.46741 R16 2.04874 -0.00001 0.00000 -0.00040 -0.00040 2.04834 R17 2.05216 -0.00005 0.00000 -0.00049 -0.00049 2.05167 R18 4.47294 0.00013 0.00000 0.00754 0.00753 4.48047 R19 2.69041 0.00015 0.00000 0.00043 0.00043 2.69084 R20 2.69364 0.00018 0.00000 0.00059 0.00059 2.69423 A1 2.11902 0.00001 0.00000 -0.00013 -0.00013 2.11890 A2 2.04426 0.00000 0.00000 0.00039 0.00039 2.04465 A3 2.11977 -0.00002 0.00000 -0.00027 -0.00027 2.11951 A4 2.05901 0.00001 0.00000 -0.00004 -0.00004 2.05897 A5 2.11874 0.00001 0.00000 -0.00115 -0.00115 2.11759 A6 2.09123 -0.00002 0.00000 0.00126 0.00127 2.09250 A7 2.05877 0.00009 0.00000 0.00061 0.00061 2.05938 A8 2.09195 -0.00004 0.00000 -0.00186 -0.00186 2.09009 A9 2.11827 -0.00005 0.00000 0.00086 0.00086 2.11913 A10 2.11912 0.00002 0.00000 -0.00025 -0.00025 2.11886 A11 2.04420 0.00001 0.00000 0.00040 0.00040 2.04460 A12 2.11974 -0.00003 0.00000 -0.00015 -0.00015 2.11959 A13 2.10494 -0.00007 0.00000 -0.00017 -0.00017 2.10477 A14 2.12290 0.00002 0.00000 -0.00012 -0.00012 2.12279 A15 2.05533 0.00005 0.00000 0.00029 0.00029 2.05562 A16 2.10497 -0.00006 0.00000 -0.00012 -0.00012 2.10485 A17 2.12288 0.00002 0.00000 -0.00015 -0.00015 2.12273 A18 2.05532 0.00004 0.00000 0.00027 0.00027 2.05559 A19 2.11502 -0.00009 0.00000 -0.00282 -0.00281 2.11221 A20 2.16714 0.00005 0.00000 0.00253 0.00250 2.16965 A21 1.59217 0.00026 0.00000 0.00571 0.00571 1.59788 A22 1.95148 0.00002 0.00000 -0.00157 -0.00156 1.94992 A23 1.97928 -0.00011 0.00000 -0.00433 -0.00433 1.97495 A24 1.44545 -0.00012 0.00000 0.00449 0.00448 1.44993 A25 2.11431 0.00009 0.00000 0.00114 0.00114 2.11545 A26 2.16796 -0.00008 0.00000 -0.00087 -0.00088 2.16709 A27 1.59322 0.00006 0.00000 -0.00061 -0.00063 1.59259 A28 1.95084 -0.00001 0.00000 0.00013 0.00014 1.95098 A29 1.97783 -0.00007 0.00000 0.00500 0.00500 1.98283 A30 1.44763 -0.00003 0.00000 -0.00592 -0.00591 1.44172 A31 1.27966 -0.00022 0.00000 -0.00027 -0.00027 1.27939 A32 1.98698 -0.00003 0.00000 -0.00592 -0.00592 1.98105 A33 1.87165 0.00007 0.00000 0.00094 0.00093 1.87258 A34 1.97491 0.00020 0.00000 0.00935 0.00935 1.98426 A35 1.86567 0.00009 0.00000 -0.00030 -0.00031 1.86536 A36 2.24672 -0.00013 0.00000 -0.00238 -0.00244 2.24429 D1 -0.02546 -0.00001 0.00000 -0.00247 -0.00247 -0.02792 D2 -2.98641 0.00001 0.00000 -0.00304 -0.00304 -2.98945 D3 3.13294 0.00000 0.00000 -0.00201 -0.00201 3.13093 D4 0.17199 0.00001 0.00000 -0.00259 -0.00258 0.16940 D5 0.02481 0.00002 0.00000 0.00204 0.00204 0.02685 D6 -3.12142 0.00001 0.00000 0.00095 0.00095 -3.12047 D7 -3.13432 0.00001 0.00000 0.00157 0.00157 -3.13275 D8 0.00264 0.00000 0.00000 0.00048 0.00048 0.00312 D9 0.00165 -0.00002 0.00000 0.00022 0.00022 0.00187 D10 -2.96226 0.00000 0.00000 0.00254 0.00254 -2.95972 D11 2.96555 -0.00002 0.00000 0.00053 0.00053 2.96608 D12 0.00164 -0.00001 0.00000 0.00285 0.00285 0.00449 D13 0.09500 -0.00003 0.00000 -0.00352 -0.00352 0.09148 D14 -2.68401 -0.00002 0.00000 -0.00497 -0.00497 -2.68898 D15 2.16213 -0.00004 0.00000 0.00256 0.00255 2.16468 D16 -2.86267 -0.00002 0.00000 -0.00397 -0.00397 -2.86664 D17 0.64150 -0.00001 0.00000 -0.00542 -0.00542 0.63608 D18 -0.79555 -0.00003 0.00000 0.00211 0.00211 -0.79344 D19 0.02337 0.00003 0.00000 0.00252 0.00252 0.02589 D20 -3.13508 0.00001 0.00000 0.00193 0.00193 -3.13314 D21 2.98446 0.00001 0.00000 -0.00013 -0.00013 2.98433 D22 -0.17398 -0.00001 0.00000 -0.00072 -0.00072 -0.17470 D23 2.86074 0.00006 0.00000 -0.00367 -0.00367 2.85707 D24 -0.64142 0.00000 0.00000 -0.01054 -0.01055 -0.65197 D25 0.79233 0.00003 0.00000 -0.00139 -0.00139 0.79094 D26 -0.09697 0.00006 0.00000 -0.00123 -0.00123 -0.09820 D27 2.68405 0.00000 0.00000 -0.00810 -0.00811 2.67594 D28 -2.16539 0.00004 0.00000 0.00105 0.00105 -2.16434 D29 -0.02530 -0.00001 0.00000 -0.00306 -0.00306 -0.02836 D30 3.12087 -0.00001 0.00000 -0.00253 -0.00253 3.11834 D31 3.13388 0.00000 0.00000 -0.00246 -0.00246 3.13142 D32 -0.00314 0.00001 0.00000 -0.00192 -0.00192 -0.00507 D33 0.00092 -0.00001 0.00000 0.00077 0.00077 0.00169 D34 -3.13621 0.00000 0.00000 0.00182 0.00182 -3.13439 D35 3.13811 -0.00001 0.00000 0.00025 0.00025 3.13837 D36 0.00098 0.00000 0.00000 0.00130 0.00130 0.00228 D37 -0.88000 -0.00006 0.00000 0.00141 0.00141 -0.87859 D38 1.01267 0.00009 0.00000 0.01265 0.01263 1.02530 D39 -2.67740 -0.00009 0.00000 0.00203 0.00203 -2.67538 D40 -3.06163 -0.00007 0.00000 0.00294 0.00294 -3.05869 D41 -1.16896 0.00008 0.00000 0.01417 0.01416 -1.15480 D42 1.42415 -0.00010 0.00000 0.00355 0.00356 1.42771 D43 1.28942 -0.00005 0.00000 0.00291 0.00293 1.29234 D44 -3.10110 0.00010 0.00000 0.01415 0.01414 -3.08696 D45 -0.50799 -0.00007 0.00000 0.00352 0.00354 -0.50445 D46 0.88114 -0.00015 0.00000 -0.00259 -0.00259 0.87855 D47 -1.02686 -0.00001 0.00000 0.00559 0.00560 -1.02126 D48 2.68638 -0.00015 0.00000 -0.00158 -0.00159 2.68479 D49 3.06206 -0.00003 0.00000 0.00002 0.00002 3.06208 D50 1.15405 0.00011 0.00000 0.00820 0.00821 1.16227 D51 -1.41588 -0.00003 0.00000 0.00103 0.00102 -1.41486 D52 -1.28883 -0.00006 0.00000 -0.00214 -0.00215 -1.29097 D53 3.08635 0.00009 0.00000 0.00604 0.00605 3.09240 D54 0.51641 -0.00006 0.00000 -0.00113 -0.00115 0.51527 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.033391 0.001800 NO RMS Displacement 0.004907 0.001200 NO Predicted change in Energy=-5.572030D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.923324 -1.439898 -0.011915 2 6 0 0.755141 -0.704675 -0.479908 3 6 0 0.784876 0.752378 -0.397199 4 6 0 1.981457 1.382387 0.145899 5 6 0 3.050812 0.647713 0.536335 6 6 0 3.020649 -0.797791 0.456439 7 1 0 1.882731 -2.527446 -0.070307 8 1 0 1.985639 2.470429 0.208865 9 1 0 3.955366 1.116131 0.922905 10 1 0 3.903245 -1.343225 0.789025 11 6 0 -0.363648 1.471562 -0.622391 12 1 0 -0.441739 2.509362 -0.318282 13 1 0 -1.111722 1.213262 -1.365912 14 6 0 -0.419365 -1.349634 -0.787609 15 1 0 -0.539085 -2.412531 -0.612020 16 1 0 -1.156977 -0.971528 -1.488825 17 16 0 -1.624471 0.006559 0.738800 18 8 0 -1.147330 -0.076379 2.077844 19 8 0 -2.972304 0.053026 0.276329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457471 0.000000 3 C 2.500117 1.459702 0.000000 4 C 2.827292 2.500263 1.457283 0.000000 5 C 2.435144 2.851632 2.452938 1.354882 0.000000 6 C 1.354909 2.453150 2.851387 2.435064 1.448025 7 H 1.089870 2.182138 3.474103 3.917051 3.437159 8 H 3.917051 3.474164 2.181936 1.089870 2.136381 9 H 3.396523 3.940134 3.453549 2.137978 1.089528 10 H 2.137975 3.453765 3.939912 3.396446 2.180442 11 C 3.752269 2.451122 1.373697 2.469360 3.698636 12 H 4.613463 3.433464 2.144249 2.712455 4.048952 13 H 4.252537 2.819337 2.178968 3.447018 4.611407 14 C 2.469421 1.374816 2.453788 3.754907 4.217150 15 H 2.714700 2.146916 3.437393 4.618330 4.855015 16 H 3.448027 2.178376 2.816788 4.250060 4.942540 17 S 3.904185 2.766525 2.766169 3.904760 4.723382 18 O 3.956664 3.249038 3.247475 3.955972 4.530447 19 O 5.126313 3.878125 3.880610 5.130688 6.057985 6 7 8 9 10 6 C 0.000000 7 H 2.136358 0.000000 8 H 3.437121 5.006724 0.000000 9 H 2.180456 4.307893 2.494755 0.000000 10 H 1.089535 2.494656 4.307871 2.463549 0.000000 11 C 4.215128 4.619857 2.684748 4.600886 5.302970 12 H 4.850318 5.552845 2.484263 4.776627 5.911636 13 H 4.943864 4.963692 3.695137 5.560890 6.027377 14 C 3.699444 2.683544 4.622758 5.305104 4.601170 15 H 4.052246 2.484321 5.558001 5.916717 4.779188 16 H 4.611594 3.697688 4.960369 6.025846 5.561709 17 S 4.722695 4.401852 4.402770 5.692067 5.690350 18 O 4.530059 4.450118 4.449136 5.365955 5.364164 19 O 6.055726 5.509116 5.516302 7.038528 7.034596 11 12 13 14 15 11 C 0.000000 12 H 1.084255 0.000000 13 H 1.085890 1.796185 0.000000 14 C 2.826579 3.887495 2.717026 0.000000 15 H 3.888066 4.931611 3.747351 1.083934 0.000000 16 H 2.710861 3.741435 2.188713 1.085698 1.796403 17 S 2.364053 2.963157 2.479689 2.370963 2.975697 18 O 3.209602 3.595182 3.677485 3.218995 3.614268 19 O 3.102423 3.576438 2.739502 3.101115 3.576128 16 17 18 19 16 H 0.000000 17 S 2.477402 0.000000 18 O 3.677297 1.423931 0.000000 19 O 2.731463 1.425726 2.567632 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 1.801306 -1.414239 -0.052400 2 6 0 0.656054 -0.731862 -0.641451 3 6 0 0.656824 0.727832 -0.645927 4 6 0 1.803497 1.413031 -0.063418 5 6 0 2.855427 0.724586 0.441748 6 6 0 2.853854 -0.723423 0.448294 7 1 0 1.782149 -2.503928 -0.046962 8 1 0 1.786012 2.502755 -0.066769 9 1 0 3.724010 1.233307 0.858687 10 1 0 3.720392 -1.230204 0.871815 11 6 0 -0.485070 1.409103 -0.990880 12 1 0 -0.600219 2.461446 -0.756518 13 1 0 -1.176640 1.091892 -1.765647 14 6 0 -0.484365 -1.417473 -0.987140 15 1 0 -0.598757 -2.470165 -0.755478 16 1 0 -1.178538 -1.096807 -1.757878 17 16 0 -1.811966 0.003069 0.369694 18 8 0 -1.425707 0.009872 1.740219 19 8 0 -3.125807 -0.005214 -0.183882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0066634 0.7006603 0.6540526 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 337.6903175798 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006232 0.000396 -0.000414 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400813908993E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-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 -0.000025215 0.000078663 -0.000069141 2 6 -0.000344456 -0.000572170 -0.000285926 3 6 0.000469070 -0.000776686 0.000228905 4 6 -0.000067722 -0.000016825 0.000005735 5 6 0.000047840 -0.000066292 0.000012457 6 6 -0.000005573 0.000027874 0.000019212 7 1 0.000001808 -0.000001233 -0.000015290 8 1 0.000012457 0.000006915 -0.000025938 9 1 -0.000013655 0.000001109 0.000035371 10 1 0.000003415 -0.000002201 -0.000009933 11 6 -0.000679649 0.000942337 -0.000062007 12 1 -0.000112187 0.000105569 -0.000098987 13 1 0.000043731 -0.000220893 0.000071137 14 6 0.000580372 0.000571389 0.000245197 15 1 -0.000039355 0.000067671 0.000128340 16 1 0.000034422 -0.000058098 -0.000146026 17 16 0.000119642 -0.000205979 -0.000045024 18 8 -0.000011961 0.000020053 -0.000011554 19 8 -0.000012983 0.000098796 0.000023472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942337 RMS 0.000255314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000873190 RMS 0.000126896 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 13 14 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 --- -0.03398 0.00161 0.00649 0.00965 0.01143 Eigenvalues --- 0.01248 0.01460 0.01864 0.01984 0.02362 Eigenvalues --- 0.02616 0.02719 0.02765 0.02963 0.03368 Eigenvalues --- 0.03612 0.03672 0.04066 0.04570 0.05197 Eigenvalues --- 0.05568 0.05726 0.05983 0.07083 0.10237 Eigenvalues --- 0.10767 0.10917 0.11300 0.11516 0.11819 Eigenvalues --- 0.15050 0.15464 0.16096 0.25577 0.25705 Eigenvalues --- 0.26194 0.26333 0.26916 0.27111 0.27725 Eigenvalues --- 0.28135 0.33070 0.37501 0.39505 0.48936 Eigenvalues --- 0.49378 0.51406 0.52256 0.53371 0.53963 Eigenvalues --- 0.72514 Eigenvectors required to have negative eigenvalues: R15 R18 D24 D27 D17 1 -0.61862 -0.47652 -0.27311 -0.23359 0.20889 D14 A24 D45 A31 A30 1 0.16573 0.14742 -0.14516 0.13675 0.09445 RFO step: Lambda0=2.015902386D-07 Lambda=-1.13587021D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00387037 RMS(Int)= 0.00000621 Iteration 2 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75422 -0.00007 0.00000 0.00031 0.00031 2.75453 R2 2.56041 -0.00001 0.00000 -0.00038 -0.00038 2.56002 R3 2.05956 0.00000 0.00000 0.00003 0.00003 2.05959 R4 2.75844 0.00000 0.00000 -0.00005 -0.00005 2.75839 R5 2.59802 -0.00068 0.00000 -0.00318 -0.00318 2.59484 R6 2.75387 -0.00002 0.00000 0.00014 0.00014 2.75401 R7 2.59591 0.00087 0.00000 0.00364 0.00364 2.59956 R8 2.56036 0.00005 0.00000 -0.00010 -0.00010 2.56026 R9 2.05956 0.00001 0.00000 0.00007 0.00007 2.05962 R10 2.73637 -0.00005 0.00000 0.00015 0.00015 2.73652 R11 2.05891 0.00000 0.00000 -0.00001 -0.00001 2.05890 R12 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R13 2.04894 0.00008 0.00000 -0.00021 -0.00021 2.04874 R14 2.05203 -0.00003 0.00000 -0.00004 -0.00004 2.05199 R15 4.46741 -0.00005 0.00000 -0.00509 -0.00509 4.46233 R16 2.04834 -0.00004 0.00000 0.00005 0.00005 2.04839 R17 2.05167 0.00005 0.00000 -0.00005 -0.00005 2.05162 R18 4.48047 -0.00003 0.00000 0.00886 0.00886 4.48933 R19 2.69084 -0.00002 0.00000 -0.00010 -0.00010 2.69074 R20 2.69423 0.00001 0.00000 -0.00002 -0.00002 2.69421 A1 2.11890 0.00003 0.00000 0.00020 0.00020 2.11909 A2 2.04465 -0.00002 0.00000 -0.00035 -0.00035 2.04430 A3 2.11951 -0.00001 0.00000 0.00015 0.00015 2.11966 A4 2.05897 0.00000 0.00000 -0.00003 -0.00003 2.05894 A5 2.11759 0.00002 0.00000 0.00082 0.00082 2.11841 A6 2.09250 -0.00002 0.00000 -0.00065 -0.00065 2.09185 A7 2.05938 -0.00002 0.00000 -0.00022 -0.00022 2.05916 A8 2.09009 0.00006 0.00000 0.00234 0.00234 2.09243 A9 2.11913 -0.00003 0.00000 -0.00193 -0.00193 2.11721 A10 2.11886 0.00001 0.00000 0.00023 0.00023 2.11910 A11 2.04460 -0.00001 0.00000 -0.00007 -0.00007 2.04453 A12 2.11959 -0.00001 0.00000 -0.00017 -0.00017 2.11942 A13 2.10477 -0.00002 0.00000 -0.00007 -0.00007 2.10470 A14 2.12279 0.00001 0.00000 0.00009 0.00009 2.12288 A15 2.05562 0.00001 0.00000 -0.00003 -0.00003 2.05559 A16 2.10485 -0.00001 0.00000 -0.00010 -0.00010 2.10475 A17 2.12273 0.00000 0.00000 0.00015 0.00015 2.12288 A18 2.05559 0.00001 0.00000 -0.00005 -0.00005 2.05554 A19 2.11221 0.00023 0.00000 0.00199 0.00199 2.11420 A20 2.16965 -0.00021 0.00000 -0.00432 -0.00433 2.16532 A21 1.59788 -0.00024 0.00000 -0.00073 -0.00073 1.59716 A22 1.94992 0.00001 0.00000 0.00204 0.00204 1.95196 A23 1.97495 0.00009 0.00000 0.00101 0.00101 1.97596 A24 1.44993 0.00002 0.00000 -0.00053 -0.00054 1.44939 A25 2.11545 -0.00011 0.00000 -0.00062 -0.00062 2.11483 A26 2.16709 0.00010 0.00000 0.00321 0.00320 2.17029 A27 1.59259 0.00015 0.00000 0.00000 0.00000 1.59259 A28 1.95098 0.00000 0.00000 -0.00136 -0.00137 1.94961 A29 1.98283 -0.00012 0.00000 -0.00138 -0.00138 1.98145 A30 1.44172 0.00002 0.00000 -0.00154 -0.00154 1.44018 A31 1.27939 0.00006 0.00000 0.00047 0.00047 1.27986 A32 1.98105 0.00008 0.00000 -0.00323 -0.00323 1.97782 A33 1.87258 -0.00013 0.00000 0.00008 0.00008 1.87266 A34 1.98426 -0.00005 0.00000 0.00280 0.00281 1.98706 A35 1.86536 0.00007 0.00000 -0.00053 -0.00053 1.86482 A36 2.24429 0.00000 0.00000 0.00042 0.00041 2.24470 D1 -0.02792 0.00000 0.00000 0.00157 0.00157 -0.02635 D2 -2.98945 0.00004 0.00000 0.00076 0.00076 -2.98869 D3 3.13093 -0.00001 0.00000 0.00120 0.00120 3.13213 D4 0.16940 0.00003 0.00000 0.00038 0.00038 0.16979 D5 0.02685 -0.00001 0.00000 0.00035 0.00035 0.02719 D6 -3.12047 0.00000 0.00000 0.00050 0.00050 -3.11997 D7 -3.13275 0.00000 0.00000 0.00073 0.00073 -3.13202 D8 0.00312 0.00000 0.00000 0.00088 0.00088 0.00400 D9 0.00187 0.00002 0.00000 -0.00241 -0.00241 -0.00054 D10 -2.95972 0.00000 0.00000 -0.00335 -0.00335 -2.96307 D11 2.96608 -0.00002 0.00000 -0.00145 -0.00145 2.96463 D12 0.00449 -0.00003 0.00000 -0.00239 -0.00239 0.00210 D13 0.09148 0.00007 0.00000 0.00638 0.00638 0.09786 D14 -2.68898 0.00010 0.00000 0.00237 0.00236 -2.68662 D15 2.16468 -0.00001 0.00000 0.00447 0.00447 2.16915 D16 -2.86664 0.00011 0.00000 0.00548 0.00548 -2.86116 D17 0.63608 0.00014 0.00000 0.00147 0.00147 0.63755 D18 -0.79344 0.00003 0.00000 0.00357 0.00357 -0.78987 D19 0.02589 -0.00003 0.00000 0.00143 0.00143 0.02732 D20 -3.13314 -0.00002 0.00000 0.00142 0.00142 -3.13172 D21 2.98433 -0.00001 0.00000 0.00285 0.00285 2.98718 D22 -0.17470 0.00000 0.00000 0.00284 0.00284 -0.17187 D23 2.85707 0.00003 0.00000 0.00397 0.00397 2.86104 D24 -0.65197 0.00014 0.00000 0.00342 0.00342 -0.64855 D25 0.79094 0.00001 0.00000 0.00254 0.00254 0.79348 D26 -0.09820 0.00001 0.00000 0.00280 0.00280 -0.09540 D27 2.67594 0.00013 0.00000 0.00225 0.00225 2.67819 D28 -2.16434 0.00000 0.00000 0.00137 0.00137 -2.16297 D29 -0.02836 0.00002 0.00000 0.00050 0.00050 -0.02786 D30 3.11834 0.00003 0.00000 0.00074 0.00074 3.11907 D31 3.13142 0.00001 0.00000 0.00051 0.00051 3.13193 D32 -0.00507 0.00002 0.00000 0.00075 0.00075 -0.00432 D33 0.00169 0.00000 0.00000 -0.00143 -0.00143 0.00026 D34 -3.13439 -0.00001 0.00000 -0.00158 -0.00158 -3.13597 D35 3.13837 -0.00001 0.00000 -0.00166 -0.00166 3.13670 D36 0.00228 -0.00001 0.00000 -0.00181 -0.00181 0.00048 D37 -0.87859 0.00018 0.00000 0.00190 0.00190 -0.87669 D38 1.02530 0.00014 0.00000 0.00570 0.00570 1.03100 D39 -2.67538 0.00006 0.00000 0.00237 0.00237 -2.67300 D40 -3.05869 0.00003 0.00000 -0.00031 -0.00031 -3.05899 D41 -1.15480 -0.00002 0.00000 0.00349 0.00349 -1.15131 D42 1.42771 -0.00010 0.00000 0.00016 0.00017 1.42788 D43 1.29234 0.00001 0.00000 -0.00234 -0.00234 1.29000 D44 -3.08696 -0.00004 0.00000 0.00146 0.00146 -3.08550 D45 -0.50445 -0.00012 0.00000 -0.00187 -0.00187 -0.50632 D46 0.87855 0.00020 0.00000 -0.00005 -0.00005 0.87850 D47 -1.02126 0.00008 0.00000 0.00381 0.00381 -1.01745 D48 2.68479 0.00005 0.00000 0.00027 0.00027 2.68506 D49 3.06208 0.00011 0.00000 -0.00122 -0.00122 3.06086 D50 1.16227 0.00000 0.00000 0.00264 0.00265 1.16491 D51 -1.41486 -0.00004 0.00000 -0.00090 -0.00090 -1.41576 D52 -1.29097 0.00012 0.00000 -0.00339 -0.00339 -1.29436 D53 3.09240 0.00000 0.00000 0.00048 0.00048 3.09288 D54 0.51527 -0.00003 0.00000 -0.00306 -0.00306 0.51220 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.023674 0.001800 NO RMS Displacement 0.003870 0.001200 NO Predicted change in Energy=-5.575582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.925750 -1.441135 -0.015148 2 6 0 0.755713 -0.706694 -0.480236 3 6 0 0.783821 0.750261 -0.395711 4 6 0 1.979554 1.380625 0.149039 5 6 0 3.050031 0.646774 0.537761 6 6 0 3.022348 -0.798629 0.453774 7 1 0 1.886515 -2.528612 -0.076070 8 1 0 1.982143 2.468550 0.214681 9 1 0 3.953587 1.115597 0.926155 10 1 0 3.906360 -1.343386 0.783717 11 6 0 -0.365075 1.472288 -0.621679 12 1 0 -0.443011 2.510686 -0.319975 13 1 0 -1.111280 1.210775 -1.365921 14 6 0 -0.417264 -1.351051 -0.787517 15 1 0 -0.537412 -2.413338 -0.608417 16 1 0 -1.157001 -0.975789 -1.487980 17 16 0 -1.625710 0.010652 0.738632 18 8 0 -1.149459 -0.063852 2.078431 19 8 0 -2.973013 0.055977 0.274538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457635 0.000000 3 C 2.500210 1.459676 0.000000 4 C 2.827045 2.500135 1.457357 0.000000 5 C 2.434971 2.851682 2.453118 1.354830 0.000000 6 C 1.354706 2.453255 2.851612 2.435043 1.448106 7 H 1.089889 2.182075 3.474063 3.916819 3.437097 8 H 3.916840 3.474077 2.181987 1.089906 2.136266 9 H 3.396329 3.940188 3.453725 2.137979 1.089522 10 H 2.137886 3.453916 3.940135 3.396416 2.180489 11 C 3.755502 2.454411 1.375625 2.469755 3.699827 12 H 4.617450 3.437173 2.147079 2.714006 4.051077 13 H 4.252149 2.819005 2.178254 3.446333 4.610707 14 C 2.468681 1.373133 2.451863 3.752856 4.215425 15 H 2.713727 2.145049 3.435005 4.615519 4.852603 16 H 3.448063 2.178632 2.817640 4.250941 4.943224 17 S 3.910083 2.769729 2.763982 3.901586 4.723088 18 O 3.966975 3.254182 3.243721 3.949656 4.529279 19 O 5.130609 3.880045 3.878797 5.128193 6.057672 6 7 8 9 10 6 C 0.000000 7 H 2.136280 0.000000 8 H 3.437099 5.006527 0.000000 9 H 2.180507 4.307842 2.494648 0.000000 10 H 1.089541 2.494748 4.307815 2.463558 0.000000 11 C 4.217617 4.623261 2.683555 4.601506 5.305499 12 H 4.853758 5.557041 2.483747 4.777989 5.915153 13 H 4.943266 4.963216 3.694531 5.560175 6.026724 14 C 3.698231 2.683320 4.620704 5.303335 4.600279 15 H 4.050608 2.484372 5.555040 5.914167 4.778069 16 H 4.611806 3.696991 4.961527 6.026612 5.561777 17 S 4.726577 4.409913 4.396861 5.690749 5.695547 18 O 4.536891 4.464757 4.437741 5.362827 5.373528 19 O 6.058617 5.515255 5.511593 7.037413 7.038697 11 12 13 14 15 11 C 0.000000 12 H 1.084145 0.000000 13 H 1.085867 1.797319 0.000000 14 C 2.828686 3.890022 2.716461 0.000000 15 H 3.889468 4.933369 3.746643 1.083959 0.000000 16 H 2.714904 3.745601 2.190446 1.085670 1.795570 17 S 2.361361 2.961350 2.476707 2.375649 2.979037 18 O 3.203994 3.588825 3.672831 3.225934 3.621303 19 O 3.100078 3.574906 2.736917 3.104761 3.579006 16 17 18 19 16 H 0.000000 17 S 2.480031 0.000000 18 O 3.681164 1.423878 0.000000 19 O 2.732931 1.425714 2.567827 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 1.807483 -1.413390 -0.042681 2 6 0 0.658663 -0.739451 -0.634895 3 6 0 0.654431 0.720134 -0.650625 4 6 0 1.798619 1.413482 -0.072706 5 6 0 2.853316 0.732629 0.436819 6 6 0 2.857726 -0.715388 0.452306 7 1 0 1.792285 -2.503099 -0.029999 8 1 0 1.776932 2.503122 -0.083165 9 1 0 3.719642 1.247475 0.850910 10 1 0 3.726984 -1.215927 0.877690 11 6 0 -0.489359 1.398539 -1.002560 12 1 0 -0.606545 2.453097 -0.779969 13 1 0 -1.178265 1.069708 -1.774820 14 6 0 -0.478743 -1.429983 -0.973960 15 1 0 -0.591457 -2.479991 -0.729531 16 1 0 -1.175767 -1.120556 -1.746677 17 16 0 -1.812897 0.004983 0.369400 18 8 0 -1.427716 0.033259 1.739897 19 8 0 -3.126068 -0.012384 -0.185526 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0066570 0.7003508 0.6536320 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 337.6612597405 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004847 0.000095 -0.000776 Ang= 0.56 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) = 0.400889523081E-02 A.U. after 15 cycles NFock= 14 Conv=0.73D-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 -0.000150771 -0.000037653 0.000015456 2 6 0.000496964 0.000486926 -0.000005196 3 6 -0.000663655 0.000872151 -0.000045411 4 6 -0.000137060 0.000001677 -0.000044743 5 6 0.000066308 -0.000093754 0.000028424 6 6 0.000105680 0.000108243 0.000064138 7 1 0.000016713 0.000000449 -0.000034566 8 1 0.000006470 0.000000605 -0.000017496 9 1 -0.000006849 0.000003637 0.000015832 10 1 0.000000280 -0.000002895 -0.000001284 11 6 0.001003992 -0.000700512 0.000010600 12 1 -0.000016238 -0.000088781 -0.000026147 13 1 -0.000040237 0.000015072 -0.000029856 14 6 -0.000741255 -0.000439191 0.000006965 15 1 -0.000039747 -0.000087381 -0.000009409 16 1 0.000071191 0.000123358 -0.000019450 17 16 0.000034636 -0.000206170 0.000061852 18 8 -0.000006878 -0.000042594 0.000009863 19 8 0.000000455 0.000086813 0.000020427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003992 RMS 0.000268712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001039777 RMS 0.000135185 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 13 14 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 --- -0.03298 -0.00390 0.00623 0.00861 0.01144 Eigenvalues --- 0.01251 0.01456 0.01902 0.02041 0.02362 Eigenvalues --- 0.02604 0.02717 0.02764 0.02962 0.03428 Eigenvalues --- 0.03594 0.03881 0.04123 0.04570 0.05229 Eigenvalues --- 0.05431 0.05653 0.05973 0.07075 0.10223 Eigenvalues --- 0.10907 0.11002 0.11300 0.11641 0.11838 Eigenvalues --- 0.15077 0.15466 0.16201 0.25587 0.25716 Eigenvalues --- 0.26251 0.26334 0.26919 0.27236 0.27726 Eigenvalues --- 0.28135 0.33162 0.38746 0.40416 0.48999 Eigenvalues --- 0.49380 0.51405 0.52608 0.53386 0.53989 Eigenvalues --- 0.72586 Eigenvectors required to have negative eigenvalues: R15 R18 D24 D27 D17 1 -0.60462 -0.48728 -0.27439 -0.23164 0.21101 D14 D45 A24 A31 A30 1 0.16633 -0.14898 0.14535 0.13493 0.09893 RFO step: Lambda0=1.172663764D-08 Lambda=-3.89978135D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.10240371 RMS(Int)= 0.00615497 Iteration 2 RMS(Cart)= 0.00662085 RMS(Int)= 0.00139251 Iteration 3 RMS(Cart)= 0.00002315 RMS(Int)= 0.00139235 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00139235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75453 -0.00003 0.00000 -0.00141 -0.00154 2.75299 R2 2.56002 0.00013 0.00000 -0.00242 -0.00234 2.55768 R3 2.05959 0.00000 0.00000 0.00002 0.00002 2.05961 R4 2.75839 0.00002 0.00000 0.00114 0.00199 2.76037 R5 2.59484 0.00065 0.00000 -0.01615 -0.01611 2.57873 R6 2.75401 -0.00008 0.00000 0.00269 0.00262 2.75663 R7 2.59956 -0.00104 0.00000 0.02268 0.02366 2.62322 R8 2.56026 0.00009 0.00000 -0.00323 -0.00307 2.55719 R9 2.05962 0.00000 0.00000 -0.00061 -0.00061 2.05901 R10 2.73652 -0.00005 0.00000 0.00130 0.00152 2.73804 R11 2.05890 0.00000 0.00000 0.00000 0.00000 2.05889 R12 2.05893 0.00000 0.00000 0.00047 0.00047 2.05941 R13 2.04874 -0.00009 0.00000 -0.00132 -0.00132 2.04742 R14 2.05199 0.00004 0.00000 -0.00706 -0.00706 2.04494 R15 4.46233 0.00015 0.00000 0.14354 0.14245 4.60478 R16 2.04839 0.00009 0.00000 -0.00242 -0.00242 2.04596 R17 2.05162 0.00001 0.00000 0.00631 0.00631 2.05793 R18 4.48933 -0.00016 0.00000 -0.15976 -0.15992 4.32941 R19 2.69074 0.00001 0.00000 0.00111 0.00111 2.69185 R20 2.69421 0.00000 0.00000 -0.00090 -0.00090 2.69331 A1 2.11909 -0.00001 0.00000 -0.00126 -0.00181 2.11728 A2 2.04430 0.00001 0.00000 -0.00034 -0.00007 2.04424 A3 2.11966 0.00000 0.00000 0.00160 0.00189 2.12155 A4 2.05894 0.00001 0.00000 -0.00023 -0.00092 2.05802 A5 2.11841 0.00002 0.00000 0.01310 0.01320 2.13161 A6 2.09185 -0.00003 0.00000 -0.01981 -0.02012 2.07173 A7 2.05916 0.00001 0.00000 0.00110 -0.00012 2.05904 A8 2.09243 -0.00001 0.00000 0.00337 0.00395 2.09638 A9 2.11721 0.00000 0.00000 -0.00675 -0.00616 2.11104 A10 2.11910 0.00001 0.00000 -0.00189 -0.00233 2.11677 A11 2.04453 -0.00001 0.00000 -0.00063 -0.00041 2.04412 A12 2.11942 -0.00001 0.00000 0.00249 0.00271 2.12213 A13 2.10470 0.00000 0.00000 0.00066 0.00051 2.10521 A14 2.12288 0.00000 0.00000 0.00149 0.00154 2.12442 A15 2.05559 0.00001 0.00000 -0.00210 -0.00206 2.05354 A16 2.10475 -0.00002 0.00000 0.00179 0.00157 2.10632 A17 2.12288 0.00001 0.00000 0.00008 0.00019 2.12307 A18 2.05554 0.00001 0.00000 -0.00189 -0.00179 2.05375 A19 2.11420 -0.00016 0.00000 0.01767 0.01780 2.13200 A20 2.16532 0.00016 0.00000 -0.00481 -0.00719 2.15813 A21 1.59716 0.00017 0.00000 -0.03612 -0.03654 1.56062 A22 1.95196 0.00000 0.00000 0.00706 0.00730 1.95927 A23 1.97596 -0.00007 0.00000 0.02814 0.02891 2.00487 A24 1.44939 -0.00005 0.00000 -0.05067 -0.05108 1.39831 A25 2.11483 0.00017 0.00000 -0.00235 -0.00175 2.11308 A26 2.17029 -0.00018 0.00000 -0.01160 -0.01459 2.15571 A27 1.59259 -0.00015 0.00000 0.02018 0.01859 1.61118 A28 1.94961 0.00002 0.00000 -0.00744 -0.00735 1.94226 A29 1.98145 -0.00001 0.00000 -0.03421 -0.03396 1.94749 A30 1.44018 0.00009 0.00000 0.07532 0.07715 1.51733 A31 1.27986 -0.00007 0.00000 -0.00606 -0.00636 1.27351 A32 1.97782 0.00000 0.00000 0.09346 0.09113 2.06896 A33 1.87266 0.00002 0.00000 0.00579 0.00436 1.87702 A34 1.98706 0.00010 0.00000 -0.13220 -0.13023 1.85683 A35 1.86482 -0.00005 0.00000 0.03508 0.03420 1.89903 A36 2.24470 -0.00002 0.00000 0.00149 -0.00848 2.23622 D1 -0.02635 0.00002 0.00000 -0.05395 -0.05369 -0.08004 D2 -2.98869 0.00003 0.00000 -0.00782 -0.00694 -2.99563 D3 3.13213 0.00002 0.00000 -0.05435 -0.05437 3.07777 D4 0.16979 0.00003 0.00000 -0.00822 -0.00762 0.16217 D5 0.02719 -0.00001 0.00000 -0.01074 -0.01064 0.01655 D6 -3.11997 -0.00001 0.00000 -0.01550 -0.01560 -3.13557 D7 -3.13202 -0.00001 0.00000 -0.01034 -0.00996 3.14121 D8 0.00400 -0.00001 0.00000 -0.01510 -0.01491 -0.01091 D9 -0.00054 -0.00001 0.00000 0.08746 0.08708 0.08654 D10 -2.96307 -0.00001 0.00000 0.10218 0.10159 -2.86148 D11 2.96463 -0.00002 0.00000 0.04553 0.04544 3.01007 D12 0.00210 -0.00001 0.00000 0.06025 0.05996 0.06206 D13 0.09786 -0.00003 0.00000 -0.10431 -0.10438 -0.00652 D14 -2.68662 -0.00005 0.00000 -0.02660 -0.02747 -2.71408 D15 2.16915 -0.00008 0.00000 -0.13278 -0.13345 2.03570 D16 -2.86116 -0.00002 0.00000 -0.05938 -0.05925 -2.92041 D17 0.63755 -0.00004 0.00000 0.01833 0.01766 0.65521 D18 -0.78987 -0.00007 0.00000 -0.08785 -0.08832 -0.87819 D19 0.02732 0.00000 0.00000 -0.06037 -0.06002 -0.03271 D20 -3.13172 0.00000 0.00000 -0.06201 -0.06192 3.08954 D21 2.98718 -0.00001 0.00000 -0.07420 -0.07357 2.91361 D22 -0.17187 -0.00001 0.00000 -0.07584 -0.07547 -0.24733 D23 2.86104 0.00000 0.00000 -0.04156 -0.04185 2.81920 D24 -0.64855 -0.00003 0.00000 0.02853 0.02823 -0.62032 D25 0.79348 0.00002 0.00000 -0.05693 -0.05762 0.73586 D26 -0.09540 0.00000 0.00000 -0.02721 -0.02757 -0.12297 D27 2.67819 -0.00002 0.00000 0.04288 0.04251 2.72069 D28 -2.16297 0.00003 0.00000 -0.04258 -0.04334 -2.20631 D29 -0.02786 0.00001 0.00000 -0.00418 -0.00417 -0.03204 D30 3.11907 0.00001 0.00000 -0.01619 -0.01631 3.10276 D31 3.13193 0.00001 0.00000 -0.00244 -0.00215 3.12977 D32 -0.00432 0.00001 0.00000 -0.01445 -0.01429 -0.01861 D33 0.00026 -0.00001 0.00000 0.04145 0.04127 0.04153 D34 -3.13597 -0.00001 0.00000 0.04603 0.04603 -3.08995 D35 3.13670 0.00000 0.00000 0.05301 0.05294 -3.09354 D36 0.00048 -0.00001 0.00000 0.05759 0.05769 0.05817 D37 -0.87669 -0.00023 0.00000 -0.00219 -0.00164 -0.87833 D38 1.03100 -0.00014 0.00000 -0.16548 -0.16843 0.86257 D39 -2.67300 -0.00015 0.00000 -0.03696 -0.03578 -2.70878 D40 -3.05899 -0.00011 0.00000 -0.01208 -0.01122 -3.07021 D41 -1.15131 -0.00002 0.00000 -0.17538 -0.17801 -1.32932 D42 1.42788 -0.00004 0.00000 -0.04685 -0.04536 1.38252 D43 1.29000 -0.00009 0.00000 0.00022 0.00205 1.29205 D44 -3.08550 0.00000 0.00000 -0.16308 -0.16474 3.03294 D45 -0.50632 -0.00001 0.00000 -0.03455 -0.03209 -0.53841 D46 0.87850 -0.00016 0.00000 0.04037 0.04003 0.91853 D47 -1.01745 -0.00011 0.00000 -0.08285 -0.08019 -1.09764 D48 2.68506 -0.00014 0.00000 0.03687 0.03504 2.72010 D49 3.06086 -0.00004 0.00000 0.03739 0.03673 3.09759 D50 1.16491 0.00000 0.00000 -0.08584 -0.08349 1.08142 D51 -1.41576 -0.00003 0.00000 0.03388 0.03174 -1.38402 D52 -1.29436 0.00001 0.00000 0.05982 0.05829 -1.23607 D53 3.09288 0.00006 0.00000 -0.06340 -0.06193 3.03095 D54 0.51220 0.00003 0.00000 0.05632 0.05330 0.56550 Item Value Threshold Converged? Maximum Force 0.001040 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.679460 0.001800 NO RMS Displacement 0.102745 0.001200 NO Predicted change in Energy=-6.359078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873893 -1.423083 0.064135 2 6 0 0.748819 -0.681845 -0.490026 3 6 0 0.797732 0.777053 -0.435735 4 6 0 2.015409 1.402596 0.068146 5 6 0 3.056489 0.659192 0.509355 6 6 0 2.974137 -0.787229 0.529995 7 1 0 1.796969 -2.510232 0.072552 8 1 0 2.056152 2.491349 0.055977 9 1 0 3.982727 1.118004 0.853781 10 1 0 3.821095 -1.336559 0.940537 11 6 0 -0.357820 1.520471 -0.633167 12 1 0 -0.438505 2.554735 -0.320679 13 1 0 -1.141224 1.238869 -1.324535 14 6 0 -0.432061 -1.286536 -0.809438 15 1 0 -0.571859 -2.350470 -0.665594 16 1 0 -1.128939 -0.892533 -1.547723 17 16 0 -1.585332 -0.066630 0.749598 18 8 0 -1.045592 -0.423406 2.018648 19 8 0 -2.955493 -0.004043 0.362245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456818 0.000000 3 C 2.499719 1.460727 0.000000 4 C 2.829224 2.502139 1.458746 0.000000 5 C 2.435698 2.849997 2.451341 1.353205 0.000000 6 C 1.353466 2.450221 2.848921 2.434707 1.448910 7 H 1.089899 2.181309 3.473193 3.918923 3.438377 8 H 3.918682 3.475111 2.182708 1.089583 2.136125 9 H 3.395268 3.937440 3.453012 2.137417 1.089520 10 H 2.137092 3.451672 3.937285 3.394781 2.180267 11 C 3.759160 2.468873 1.388146 2.477489 3.701981 12 H 4.617175 3.451648 2.168334 2.738668 4.061653 13 H 4.255035 2.820960 2.182381 3.454085 4.617356 14 C 2.469656 1.364608 2.431141 3.740548 4.206549 15 H 2.715558 2.135258 3.421990 4.617125 4.858342 16 H 3.449141 2.165430 2.781384 4.214923 4.915000 17 S 3.778368 2.713562 2.792097 3.948207 4.704364 18 O 3.652789 3.095181 3.295897 4.063061 4.503005 19 O 5.042373 3.861051 3.915812 5.174457 6.050245 6 7 8 9 10 6 C 0.000000 7 H 2.136285 0.000000 8 H 3.437509 5.008319 0.000000 9 H 2.179910 4.307198 2.496850 0.000000 10 H 1.089792 2.495595 4.307012 2.461409 0.000000 11 C 4.216676 4.624685 2.691613 4.605794 5.301179 12 H 4.851649 5.550303 2.523727 4.794876 5.905678 13 H 4.947782 4.963928 3.701045 5.569070 6.032246 14 C 3.693991 2.691451 4.605710 5.295136 4.599375 15 H 4.055520 2.486308 5.556107 5.923096 4.785992 16 H 4.600351 3.715262 4.916026 5.994882 5.558006 17 S 4.621282 4.227238 4.503862 5.693636 5.556855 18 O 4.301938 4.027689 4.687077 5.386729 5.067624 19 O 5.983480 5.380595 5.606904 7.045530 6.930525 11 12 13 14 15 11 C 0.000000 12 H 1.083449 0.000000 13 H 1.082133 1.798067 0.000000 14 C 2.813516 3.872247 2.673183 0.000000 15 H 3.876990 4.919125 3.693472 1.082677 0.000000 16 H 2.693256 3.723707 2.143091 1.089010 1.792783 17 S 2.436743 3.054875 2.490699 2.291025 2.871553 18 O 3.359138 3.835405 3.734859 3.019848 3.338136 19 O 3.172207 3.653624 2.771575 3.063550 3.499127 16 17 18 19 16 H 0.000000 17 S 2.483564 0.000000 18 O 3.598058 1.424464 0.000000 19 O 2.788134 1.425237 2.562666 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 1.675830 -1.399362 -0.305628 2 6 0 0.609301 -0.538026 -0.798512 3 6 0 0.691165 0.889874 -0.501656 4 6 0 1.887808 1.381071 0.172667 5 6 0 2.878050 0.538992 0.548816 6 6 0 2.758138 -0.887608 0.325711 7 1 0 1.571188 -2.469920 -0.481231 8 1 0 1.956652 2.455116 0.342604 9 1 0 3.790455 0.902176 1.020693 10 1 0 3.561685 -1.526390 0.691657 11 6 0 -0.429543 1.696374 -0.644903 12 1 0 -0.504879 2.668183 -0.171855 13 1 0 -1.171841 1.559293 -1.420283 14 6 0 -0.562439 -1.040010 -1.285535 15 1 0 -0.738258 -2.107477 -1.327884 16 1 0 -1.198299 -0.506395 -1.990432 17 16 0 -1.786239 -0.049724 0.378929 18 8 0 -1.341641 -0.627421 1.602733 19 8 0 -3.125450 0.124067 -0.076718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9958544 0.7173673 0.6615661 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 338.4874774182 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991271 -0.131035 -0.004862 0.013698 Ang= -15.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.577553397625E-02 A.U. after 18 cycles NFock= 17 Conv=0.77D-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 -0.000258055 -0.000794875 -0.002654758 2 6 0.009111383 0.009305068 0.003764787 3 6 -0.010861326 0.011867490 0.000492177 4 6 -0.002391377 0.000314288 -0.001052668 5 6 0.001726705 -0.001015974 -0.000158069 6 6 0.001395039 0.000910212 0.000918293 7 1 -0.000056752 -0.000109630 0.000134442 8 1 -0.000051686 0.000042890 0.000084814 9 1 -0.000257950 0.000100514 0.000676351 10 1 0.000127851 -0.000066952 -0.000291253 11 6 0.013445874 -0.011052676 0.003498814 12 1 0.001845568 -0.001169647 -0.000664175 13 1 -0.000808577 0.000415746 -0.000573639 14 6 -0.009880401 -0.008193211 -0.007212385 15 1 -0.001185613 -0.001662166 0.001171623 16 1 -0.000248247 -0.000276631 -0.000034915 17 16 -0.000906580 -0.001632066 0.000141309 18 8 -0.000047918 0.002217183 0.002403964 19 8 -0.000697937 0.000800436 -0.000644712 ------------------------------------------------------------------- Cartesian Forces: Max 0.013445874 RMS 0.004241810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015648503 RMS 0.002261037 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 13 14 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 --- -0.03300 0.00525 0.00667 0.00827 0.01141 Eigenvalues --- 0.01252 0.01472 0.01922 0.02074 0.02376 Eigenvalues --- 0.02605 0.02721 0.02764 0.02963 0.03429 Eigenvalues --- 0.03606 0.03884 0.04082 0.04557 0.05162 Eigenvalues --- 0.05387 0.05591 0.06042 0.07100 0.10206 Eigenvalues --- 0.10903 0.10966 0.11299 0.11562 0.11897 Eigenvalues --- 0.15044 0.15443 0.16097 0.25591 0.25717 Eigenvalues --- 0.26265 0.26334 0.26913 0.27273 0.27723 Eigenvalues --- 0.28134 0.33181 0.39033 0.41125 0.48908 Eigenvalues --- 0.49380 0.51414 0.52777 0.53355 0.54034 Eigenvalues --- 0.72590 Eigenvectors required to have negative eigenvalues: R15 R18 D24 D27 D17 1 0.61168 0.47699 0.27342 0.23226 -0.21162 D14 D45 A24 A31 D18 1 -0.16916 0.14894 -0.14527 -0.13559 -0.09396 RFO step: Lambda0=3.348108130D-05 Lambda=-3.08142619D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06917038 RMS(Int)= 0.00288416 Iteration 2 RMS(Cart)= 0.00305404 RMS(Int)= 0.00068149 Iteration 3 RMS(Cart)= 0.00000447 RMS(Int)= 0.00068148 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75299 0.00027 0.00000 -0.00027 -0.00033 2.75265 R2 2.55768 0.00170 0.00000 0.00310 0.00311 2.56080 R3 2.05961 0.00011 0.00000 0.00005 0.00005 2.05967 R4 2.76037 0.00007 0.00000 -0.00182 -0.00143 2.75894 R5 2.57873 0.01313 0.00000 0.02402 0.02400 2.60273 R6 2.75663 -0.00106 0.00000 -0.00288 -0.00289 2.75374 R7 2.62322 -0.01565 0.00000 -0.02980 -0.02931 2.59390 R8 2.55719 0.00177 0.00000 0.00336 0.00343 2.56062 R9 2.05901 0.00004 0.00000 0.00040 0.00040 2.05942 R10 2.73804 -0.00018 0.00000 -0.00205 -0.00196 2.73608 R11 2.05889 0.00004 0.00000 -0.00003 -0.00003 2.05887 R12 2.05941 0.00002 0.00000 -0.00043 -0.00043 2.05898 R13 2.04742 -0.00145 0.00000 -0.00001 -0.00001 2.04741 R14 2.04494 0.00084 0.00000 0.00757 0.00757 2.05251 R15 4.60478 0.00027 0.00000 -0.09907 -0.09951 4.50527 R16 2.04596 0.00194 0.00000 0.00294 0.00294 2.04890 R17 2.05793 0.00008 0.00000 -0.00536 -0.00536 2.05257 R18 4.32941 0.00235 0.00000 0.10993 0.10981 4.43922 R19 2.69185 0.00157 0.00000 0.00023 0.00023 2.69207 R20 2.69331 0.00088 0.00000 0.00099 0.00099 2.69430 A1 2.11728 -0.00005 0.00000 0.00142 0.00119 2.11848 A2 2.04424 0.00004 0.00000 0.00078 0.00089 2.04513 A3 2.12155 0.00002 0.00000 -0.00217 -0.00205 2.11950 A4 2.05802 0.00020 0.00000 0.00156 0.00133 2.05935 A5 2.13161 0.00059 0.00000 -0.01214 -0.01209 2.11952 A6 2.07173 -0.00069 0.00000 0.01666 0.01640 2.08813 A7 2.05904 0.00011 0.00000 0.00064 0.00014 2.05918 A8 2.09638 0.00041 0.00000 -0.00743 -0.00722 2.08915 A9 2.11104 -0.00044 0.00000 0.00962 0.00980 2.12084 A10 2.11677 0.00033 0.00000 0.00195 0.00181 2.11858 A11 2.04412 -0.00017 0.00000 0.00049 0.00056 2.04468 A12 2.12213 -0.00016 0.00000 -0.00242 -0.00236 2.11977 A13 2.10521 -0.00020 0.00000 -0.00039 -0.00042 2.10479 A14 2.12442 0.00003 0.00000 -0.00179 -0.00178 2.12263 A15 2.05354 0.00016 0.00000 0.00222 0.00223 2.05576 A16 2.10632 -0.00034 0.00000 -0.00114 -0.00123 2.10509 A17 2.12307 0.00012 0.00000 -0.00084 -0.00080 2.12228 A18 2.05375 0.00022 0.00000 0.00200 0.00204 2.05579 A19 2.13200 -0.00283 0.00000 -0.01264 -0.01262 2.11938 A20 2.15813 0.00190 0.00000 0.00760 0.00629 2.16443 A21 1.56062 0.00400 0.00000 0.03185 0.03172 1.59233 A22 1.95927 0.00048 0.00000 -0.00747 -0.00737 1.95189 A23 2.00487 -0.00079 0.00000 -0.02046 -0.02010 1.98477 A24 1.39831 -0.00119 0.00000 0.03408 0.03378 1.43209 A25 2.11308 0.00239 0.00000 0.00274 0.00306 2.11614 A26 2.15571 -0.00153 0.00000 0.00803 0.00678 2.16249 A27 1.61118 -0.00236 0.00000 -0.01344 -0.01427 1.59692 A28 1.94226 -0.00038 0.00000 0.00599 0.00597 1.94823 A29 1.94749 0.00038 0.00000 0.02088 0.02103 1.96852 A30 1.51733 0.00050 0.00000 -0.04812 -0.04735 1.46999 A31 1.27351 -0.00102 0.00000 0.00378 0.00361 1.27712 A32 2.06896 -0.00197 0.00000 -0.06354 -0.06490 2.00405 A33 1.87702 0.00128 0.00000 -0.00058 -0.00130 1.87572 A34 1.85683 0.00295 0.00000 0.08738 0.08857 1.94541 A35 1.89903 -0.00117 0.00000 -0.01853 -0.01904 1.87999 A36 2.23622 -0.00012 0.00000 0.01182 0.00698 2.24320 D1 -0.08004 0.00051 0.00000 0.03646 0.03657 -0.04347 D2 -2.99563 0.00007 0.00000 0.00323 0.00371 -2.99193 D3 3.07777 0.00023 0.00000 0.03400 0.03397 3.11174 D4 0.16217 -0.00020 0.00000 0.00077 0.00111 0.16328 D5 0.01655 -0.00015 0.00000 0.00238 0.00244 0.01899 D6 -3.13557 -0.00014 0.00000 0.00477 0.00473 -3.13085 D7 3.14121 0.00014 0.00000 0.00498 0.00518 -3.13680 D8 -0.01091 0.00014 0.00000 0.00736 0.00747 -0.00345 D9 0.08654 -0.00051 0.00000 -0.05320 -0.05339 0.03315 D10 -2.86148 -0.00092 0.00000 -0.07045 -0.07066 -2.93214 D11 3.01007 0.00007 0.00000 -0.02489 -0.02488 2.98520 D12 0.06206 -0.00033 0.00000 -0.04214 -0.04215 0.01991 D13 -0.00652 0.00136 0.00000 0.07721 0.07718 0.07065 D14 -2.71408 0.00004 0.00000 0.02779 0.02742 -2.68666 D15 2.03570 0.00102 0.00000 0.09427 0.09395 2.12965 D16 -2.92041 0.00081 0.00000 0.04564 0.04573 -2.87468 D17 0.65521 -0.00051 0.00000 -0.00378 -0.00403 0.65119 D18 -0.87819 0.00047 0.00000 0.06271 0.06250 -0.81569 D19 -0.03271 0.00018 0.00000 0.03331 0.03347 0.00076 D20 3.08954 0.00014 0.00000 0.03413 0.03416 3.12370 D21 2.91361 0.00069 0.00000 0.04872 0.04907 2.96268 D22 -0.24733 0.00065 0.00000 0.04954 0.04976 -0.19757 D23 2.81920 0.00139 0.00000 0.03345 0.03331 2.85251 D24 -0.62032 -0.00052 0.00000 -0.02173 -0.02188 -0.64221 D25 0.73586 0.00047 0.00000 0.04014 0.03984 0.77569 D26 -0.12297 0.00090 0.00000 0.01676 0.01659 -0.10638 D27 2.72069 -0.00101 0.00000 -0.03841 -0.03861 2.68209 D28 -2.20631 -0.00001 0.00000 0.02345 0.02311 -2.18320 D29 -0.03204 0.00019 0.00000 0.00564 0.00565 -0.02638 D30 3.10276 0.00029 0.00000 0.01371 0.01365 3.11641 D31 3.12977 0.00024 0.00000 0.00475 0.00490 3.13467 D32 -0.01861 0.00034 0.00000 0.01281 0.01289 -0.00572 D33 0.04153 -0.00024 0.00000 -0.02457 -0.02466 0.01687 D34 -3.08995 -0.00024 0.00000 -0.02685 -0.02685 -3.11679 D35 -3.09354 -0.00033 0.00000 -0.03230 -0.03234 -3.12588 D36 0.05817 -0.00034 0.00000 -0.03458 -0.03453 0.02364 D37 -0.87833 -0.00295 0.00000 -0.00290 -0.00270 -0.88103 D38 0.86257 0.00039 0.00000 0.11407 0.11235 0.97492 D39 -2.70878 -0.00114 0.00000 0.01594 0.01656 -2.69222 D40 -3.07021 -0.00169 0.00000 0.00021 0.00065 -3.06956 D41 -1.32932 0.00164 0.00000 0.11718 0.11570 -1.21361 D42 1.38252 0.00011 0.00000 0.01905 0.01991 1.40243 D43 1.29205 -0.00172 0.00000 -0.00654 -0.00557 1.28648 D44 3.03294 0.00161 0.00000 0.11043 0.10948 -3.14076 D45 -0.53841 0.00008 0.00000 0.01230 0.01369 -0.52472 D46 0.91853 -0.00350 0.00000 -0.03246 -0.03255 0.88598 D47 -1.09764 -0.00064 0.00000 0.05168 0.05270 -1.04493 D48 2.72010 -0.00211 0.00000 -0.02770 -0.02852 2.69158 D49 3.09759 -0.00189 0.00000 -0.02947 -0.02968 3.06791 D50 1.08142 0.00097 0.00000 0.05467 0.05557 1.13699 D51 -1.38402 -0.00051 0.00000 -0.02470 -0.02565 -1.40968 D52 -1.23607 -0.00206 0.00000 -0.04038 -0.04091 -1.27698 D53 3.03095 0.00080 0.00000 0.04376 0.04434 3.07529 D54 0.56550 -0.00067 0.00000 -0.03562 -0.03688 0.52862 Item Value Threshold Converged? Maximum Force 0.015649 0.000450 NO RMS Force 0.002261 0.000300 NO Maximum Displacement 0.455290 0.001800 NO RMS Displacement 0.069455 0.001200 NO Predicted change in Energy=-1.748668D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.909525 -1.433222 0.008627 2 6 0 0.754138 -0.694615 -0.482642 3 6 0 0.788454 0.762823 -0.403883 4 6 0 1.993486 1.390925 0.122295 5 6 0 3.054837 0.652424 0.527552 6 6 0 3.007993 -0.793865 0.478656 7 1 0 1.858059 -2.521246 -0.030079 8 1 0 2.011191 2.479957 0.159072 9 1 0 3.966378 1.118772 0.899886 10 1 0 3.878031 -1.342702 0.837768 11 6 0 -0.359951 1.482824 -0.620428 12 1 0 -0.442185 2.519847 -0.317662 13 1 0 -1.116476 1.214382 -1.352075 14 6 0 -0.425579 -1.332211 -0.796830 15 1 0 -0.552709 -2.395499 -0.627092 16 1 0 -1.147114 -0.952302 -1.514345 17 16 0 -1.617970 -0.016356 0.741080 18 8 0 -1.120105 -0.182477 2.065455 19 8 0 -2.973406 0.042242 0.302719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456642 0.000000 3 C 2.499916 1.459968 0.000000 4 C 2.827680 2.500282 1.457216 0.000000 5 C 2.435352 2.851003 2.452804 1.355021 0.000000 6 C 1.355114 2.452306 2.851053 2.435062 1.447873 7 H 1.089928 2.181750 3.474031 3.917479 3.437355 8 H 3.917389 3.474174 2.181869 1.089796 2.136551 9 H 3.396713 3.939320 3.453363 2.137994 1.089505 10 H 2.137916 3.452855 3.939597 3.396488 2.180461 11 C 3.748273 2.449780 1.372635 2.469564 3.697052 12 H 4.611264 3.433828 2.146867 2.720390 4.053494 13 H 4.244761 2.810584 2.175254 3.446273 4.609625 14 C 2.472180 1.377307 2.453049 3.756612 4.219722 15 H 2.718955 2.149819 3.438538 4.624035 4.861833 16 H 3.448735 2.178433 2.814463 4.246489 4.939724 17 S 3.871333 2.753984 2.776497 3.925041 4.725249 18 O 3.869569 3.204352 3.260954 3.993234 4.526847 19 O 5.109452 3.879992 3.894883 5.149904 6.063215 6 7 8 9 10 6 C 0.000000 7 H 2.136587 0.000000 8 H 3.437101 5.007120 0.000000 9 H 2.180394 4.308083 2.494872 0.000000 10 H 1.089564 2.494477 4.307951 2.463842 0.000000 11 C 4.211216 4.615263 2.687788 4.600110 5.298153 12 H 4.849592 5.548553 2.499584 4.783394 5.909194 13 H 4.939218 4.954841 3.696964 5.560204 6.023221 14 C 3.702174 2.686394 4.624307 5.308055 4.603595 15 H 4.057895 2.486773 5.564325 5.924856 4.783896 16 H 4.611081 3.700769 4.955362 6.022097 5.562098 17 S 4.698183 4.353382 4.443098 5.700761 5.654606 18 O 4.464630 4.327881 4.530769 5.378114 5.275860 19 O 6.042116 5.479533 5.550612 7.048129 7.010460 11 12 13 14 15 11 C 0.000000 12 H 1.083442 0.000000 13 H 1.086139 1.796918 0.000000 14 C 2.821320 3.881781 2.696437 0.000000 15 H 3.883116 4.926316 3.724873 1.084230 0.000000 16 H 2.710821 3.739624 2.172968 1.086173 1.795370 17 S 2.384084 2.989269 2.479417 2.349136 2.943977 18 O 3.250390 3.666249 3.691984 3.161792 3.531177 19 O 3.123720 3.595897 2.749627 3.096701 3.559060 16 17 18 19 16 H 0.000000 17 S 2.486894 0.000000 18 O 3.661738 1.424583 0.000000 19 O 2.761555 1.425763 2.567579 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 1.765452 -1.414512 -0.132676 2 6 0 0.643570 -0.674824 -0.694856 3 6 0 0.667765 0.781976 -0.601827 4 6 0 1.832397 1.408777 0.009917 5 6 0 2.866278 0.669678 0.479921 6 6 0 2.827528 -0.776262 0.415929 7 1 0 1.720241 -2.502300 -0.183832 8 1 0 1.844051 2.497499 0.056871 9 1 0 3.749025 1.135262 0.916968 10 1 0 3.673045 -1.325820 0.828526 11 6 0 -0.465679 1.500736 -0.889605 12 1 0 -0.571563 2.534917 -0.584478 13 1 0 -1.170095 1.236526 -1.672988 14 6 0 -0.510118 -1.312858 -1.093469 15 1 0 -0.645002 -2.377890 -0.941581 16 1 0 -1.182677 -0.928770 -1.854988 17 16 0 -1.808080 -0.013339 0.371106 18 8 0 -1.400429 -0.189416 1.724714 19 8 0 -3.130933 0.045383 -0.157489 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052521 0.7031075 0.6559839 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 337.8257847724 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996120 0.087496 0.003614 -0.008685 Ang= 10.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.410699393029E-02 A.U. after 18 cycles NFock= 17 Conv=0.73D-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 -0.000047379 0.000007442 -0.000329079 2 6 -0.001948972 -0.000823716 -0.000183401 3 6 0.001205718 -0.001026850 0.000331562 4 6 0.000039417 -0.000061228 0.000255749 5 6 0.000055245 0.000043649 -0.000228004 6 6 -0.000034498 0.000018192 0.000181492 7 1 0.000009368 0.000004926 -0.000038144 8 1 -0.000057504 -0.000000692 0.000092806 9 1 -0.000065129 -0.000011936 0.000183936 10 1 0.000108347 0.000012974 -0.000226733 11 6 -0.001572632 0.000375078 -0.000393287 12 1 0.000203877 0.000145738 -0.000030554 13 1 -0.000130488 0.000262988 0.000174595 14 6 0.001725095 0.000654502 0.000040624 15 1 0.000100071 0.000222784 0.000381820 16 1 -0.000005646 0.000136983 0.000139010 17 16 0.000557072 -0.000888977 -0.000186510 18 8 -0.000337985 0.000723002 -0.000140978 19 8 0.000196023 0.000205141 -0.000024902 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948972 RMS 0.000529619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001885389 RMS 0.000272666 Search for a saddle point. Step number 23 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 13 14 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03397 0.00574 0.00649 0.00822 0.01136 Eigenvalues --- 0.01252 0.01534 0.01899 0.02048 0.02370 Eigenvalues --- 0.02610 0.02720 0.02765 0.02968 0.03420 Eigenvalues --- 0.03610 0.03877 0.04141 0.04579 0.04994 Eigenvalues --- 0.05294 0.05621 0.06023 0.07109 0.10194 Eigenvalues --- 0.10909 0.11025 0.11297 0.11652 0.11884 Eigenvalues --- 0.15081 0.15465 0.16236 0.25592 0.25719 Eigenvalues --- 0.26280 0.26336 0.26920 0.27297 0.27726 Eigenvalues --- 0.28135 0.33290 0.39163 0.41665 0.48973 Eigenvalues --- 0.49383 0.51420 0.52979 0.53388 0.54089 Eigenvalues --- 0.72664 Eigenvectors required to have negative eigenvalues: R15 R18 D24 D27 D17 1 0.62485 0.46562 0.27870 0.24159 -0.20094 D14 A24 D45 A31 D38 1 -0.16441 -0.14950 0.13743 -0.13614 -0.09723 RFO step: Lambda0=3.050707920D-06 Lambda=-2.60739968D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03182339 RMS(Int)= 0.00065882 Iteration 2 RMS(Cart)= 0.00068047 RMS(Int)= 0.00013264 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75265 -0.00010 0.00000 0.00264 0.00263 2.75529 R2 2.56080 0.00007 0.00000 -0.00075 -0.00074 2.56006 R3 2.05967 0.00000 0.00000 0.00001 0.00001 2.05967 R4 2.75894 -0.00010 0.00000 -0.00017 -0.00012 2.75882 R5 2.60273 -0.00189 0.00000 -0.01337 -0.01339 2.58934 R6 2.75374 0.00006 0.00000 0.00094 0.00092 2.75466 R7 2.59390 0.00127 0.00000 0.00549 0.00558 2.59948 R8 2.56062 -0.00007 0.00000 -0.00069 -0.00067 2.55994 R9 2.05942 0.00000 0.00000 0.00026 0.00026 2.05968 R10 2.73608 -0.00002 0.00000 0.00091 0.00094 2.73702 R11 2.05887 0.00000 0.00000 0.00006 0.00006 2.05892 R12 2.05898 0.00001 0.00000 -0.00004 -0.00004 2.05893 R13 2.04741 0.00012 0.00000 0.00175 0.00175 2.04916 R14 2.05251 -0.00009 0.00000 -0.00184 -0.00184 2.05066 R15 4.50527 -0.00048 0.00000 -0.02744 -0.02752 4.47774 R16 2.04890 -0.00017 0.00000 -0.00020 -0.00020 2.04869 R17 2.05257 -0.00004 0.00000 -0.00055 -0.00055 2.05202 R18 4.43922 -0.00010 0.00000 0.04474 0.04474 4.48396 R19 2.69207 -0.00033 0.00000 -0.00232 -0.00232 2.68975 R20 2.69430 -0.00017 0.00000 -0.00046 -0.00046 2.69384 A1 2.11848 0.00006 0.00000 0.00133 0.00125 2.11973 A2 2.04513 -0.00004 0.00000 -0.00135 -0.00132 2.04381 A3 2.11950 -0.00002 0.00000 -0.00002 0.00001 2.11951 A4 2.05935 -0.00009 0.00000 -0.00128 -0.00136 2.05798 A5 2.11952 -0.00022 0.00000 -0.00217 -0.00213 2.11738 A6 2.08813 0.00032 0.00000 0.00576 0.00572 2.09385 A7 2.05918 0.00010 0.00000 0.00049 0.00034 2.05952 A8 2.08915 -0.00023 0.00000 0.00259 0.00267 2.09182 A9 2.12084 0.00014 0.00000 -0.00312 -0.00305 2.11780 A10 2.11858 -0.00002 0.00000 0.00081 0.00073 2.11931 A11 2.04468 -0.00001 0.00000 -0.00101 -0.00097 2.04371 A12 2.11977 0.00003 0.00000 0.00020 0.00023 2.12000 A13 2.10479 -0.00004 0.00000 -0.00028 -0.00032 2.10447 A14 2.12263 0.00003 0.00000 0.00083 0.00085 2.12349 A15 2.05576 0.00001 0.00000 -0.00055 -0.00054 2.05523 A16 2.10509 0.00001 0.00000 -0.00038 -0.00042 2.10467 A17 2.12228 0.00001 0.00000 0.00104 0.00106 2.12333 A18 2.05579 -0.00002 0.00000 -0.00063 -0.00062 2.05517 A19 2.11938 0.00018 0.00000 -0.00715 -0.00715 2.11223 A20 2.16443 -0.00008 0.00000 0.00688 0.00683 2.17125 A21 1.59233 -0.00032 0.00000 0.00239 0.00234 1.59467 A22 1.95189 -0.00010 0.00000 -0.00230 -0.00228 1.94961 A23 1.98477 0.00012 0.00000 -0.00384 -0.00379 1.98098 A24 1.43209 0.00021 0.00000 0.01185 0.01177 1.44386 A25 2.11614 -0.00024 0.00000 -0.00299 -0.00297 2.11316 A26 2.16249 0.00013 0.00000 0.00737 0.00701 2.16950 A27 1.59692 0.00019 0.00000 -0.00274 -0.00283 1.59409 A28 1.94823 0.00017 0.00000 0.00474 0.00473 1.95296 A29 1.96852 -0.00008 0.00000 0.01026 0.01027 1.97878 A30 1.46999 -0.00027 0.00000 -0.03178 -0.03156 1.43842 A31 1.27712 0.00004 0.00000 0.00131 0.00131 1.27842 A32 2.00405 -0.00006 0.00000 -0.02440 -0.02462 1.97944 A33 1.87572 -0.00021 0.00000 -0.00751 -0.00767 1.86804 A34 1.94541 0.00021 0.00000 0.04539 0.04552 1.99093 A35 1.87999 0.00014 0.00000 -0.01618 -0.01634 1.86365 A36 2.24320 -0.00004 0.00000 0.00306 0.00209 2.24529 D1 -0.04347 0.00010 0.00000 0.01364 0.01366 -0.02981 D2 -2.99193 0.00000 0.00000 -0.00063 -0.00055 -2.99248 D3 3.11174 0.00013 0.00000 0.01771 0.01770 3.12944 D4 0.16328 0.00003 0.00000 0.00343 0.00349 0.16676 D5 0.01899 0.00005 0.00000 0.01010 0.01010 0.02909 D6 -3.13085 0.00009 0.00000 0.01385 0.01384 -3.11700 D7 -3.13680 0.00002 0.00000 0.00585 0.00588 -3.13092 D8 -0.00345 0.00006 0.00000 0.00960 0.00962 0.00617 D9 0.03315 -0.00020 0.00000 -0.03055 -0.03057 0.00258 D10 -2.93214 -0.00026 0.00000 -0.02996 -0.03001 -2.96215 D11 2.98520 -0.00016 0.00000 -0.01743 -0.01744 2.96775 D12 0.01991 -0.00021 0.00000 -0.01684 -0.01688 0.00303 D13 0.07065 0.00028 0.00000 0.02612 0.02612 0.09677 D14 -2.68666 0.00002 0.00000 -0.00480 -0.00488 -2.69155 D15 2.12965 0.00023 0.00000 0.03568 0.03562 2.16527 D16 -2.87468 0.00021 0.00000 0.01240 0.01241 -2.86228 D17 0.65119 -0.00004 0.00000 -0.01852 -0.01860 0.63259 D18 -0.81569 0.00016 0.00000 0.02196 0.02191 -0.79378 D19 0.00076 0.00015 0.00000 0.02514 0.02518 0.02595 D20 3.12370 0.00013 0.00000 0.02473 0.02475 -3.13474 D21 2.96268 0.00017 0.00000 0.02516 0.02522 2.98790 D22 -0.19757 0.00015 0.00000 0.02475 0.02479 -0.17278 D23 2.85251 0.00017 0.00000 0.01021 0.01018 2.86269 D24 -0.64221 0.00014 0.00000 0.00044 0.00040 -0.64181 D25 0.77569 0.00018 0.00000 0.01582 0.01574 0.79143 D26 -0.10638 0.00011 0.00000 0.01041 0.01039 -0.09599 D27 2.68209 0.00009 0.00000 0.00064 0.00061 2.68270 D28 -2.18320 0.00012 0.00000 0.01602 0.01595 -2.16725 D29 -0.02638 0.00000 0.00000 -0.00174 -0.00173 -0.02811 D30 3.11641 0.00002 0.00000 0.00126 0.00125 3.11766 D31 3.13467 0.00002 0.00000 -0.00130 -0.00127 3.13341 D32 -0.00572 0.00005 0.00000 0.00169 0.00171 -0.00400 D33 0.01687 -0.00010 0.00000 -0.01657 -0.01659 0.00028 D34 -3.11679 -0.00014 0.00000 -0.02019 -0.02019 -3.13698 D35 -3.12588 -0.00012 0.00000 -0.01945 -0.01945 3.13785 D36 0.02364 -0.00016 0.00000 -0.02307 -0.02306 0.00059 D37 -0.88103 0.00024 0.00000 0.00465 0.00472 -0.87631 D38 0.97492 0.00050 0.00000 0.06021 0.05994 1.03486 D39 -2.69222 0.00003 0.00000 0.01994 0.02012 -2.67210 D40 -3.06956 0.00017 0.00000 0.01280 0.01286 -3.05670 D41 -1.21361 0.00044 0.00000 0.06836 0.06809 -1.14553 D42 1.40243 -0.00004 0.00000 0.02809 0.02826 1.43070 D43 1.28648 0.00019 0.00000 0.01042 0.01053 1.29700 D44 -3.14076 0.00046 0.00000 0.06599 0.06575 -3.07501 D45 -0.52472 -0.00001 0.00000 0.02572 0.02593 -0.49879 D46 0.88598 0.00022 0.00000 -0.00713 -0.00716 0.87882 D47 -1.04493 0.00031 0.00000 0.02698 0.02720 -1.01773 D48 2.69158 -0.00003 0.00000 -0.01108 -0.01121 2.68038 D49 3.06791 0.00003 0.00000 -0.00863 -0.00868 3.05922 D50 1.13699 0.00012 0.00000 0.02549 0.02567 1.16266 D51 -1.40968 -0.00022 0.00000 -0.01258 -0.01273 -1.42241 D52 -1.27698 0.00010 0.00000 -0.01600 -0.01615 -1.29313 D53 3.07529 0.00019 0.00000 0.01812 0.01820 3.09349 D54 0.52862 -0.00015 0.00000 -0.01994 -0.02020 0.50842 Item Value Threshold Converged? Maximum Force 0.001885 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.211097 0.001800 NO RMS Displacement 0.031849 0.001200 NO Predicted change in Energy=-1.331247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.923465 -1.440385 -0.012110 2 6 0 0.754168 -0.705527 -0.479647 3 6 0 0.784064 0.751640 -0.395440 4 6 0 1.981429 1.381384 0.147370 5 6 0 3.051327 0.647037 0.536173 6 6 0 3.021525 -0.798727 0.454600 7 1 0 1.882330 -2.527990 -0.070212 8 1 0 1.985298 2.469535 0.209602 9 1 0 3.956540 1.114931 0.921858 10 1 0 3.905675 -1.343788 0.783669 11 6 0 -0.364172 1.474325 -0.622423 12 1 0 -0.439104 2.513459 -0.321694 13 1 0 -1.115977 1.215000 -1.360745 14 6 0 -0.415407 -1.349475 -0.787753 15 1 0 -0.533160 -2.412148 -0.608363 16 1 0 -1.155927 -0.972276 -1.486672 17 16 0 -1.627163 0.003058 0.739507 18 8 0 -1.156094 -0.070770 2.080619 19 8 0 -2.972220 0.050418 0.269735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458035 0.000000 3 C 2.500030 1.459904 0.000000 4 C 2.826867 2.500903 1.457705 0.000000 5 C 2.435163 2.852764 2.453432 1.354664 0.000000 6 C 1.354724 2.454060 2.851743 2.434969 1.448370 7 H 1.089932 2.182145 3.473893 3.916678 3.437303 8 H 3.916689 3.474444 2.181789 1.089935 2.136484 9 H 3.396370 3.941252 3.454252 2.138198 1.089536 10 H 2.138166 3.454757 3.940251 3.396198 2.180493 11 C 3.755170 2.454144 1.375587 2.470438 3.700322 12 H 4.616325 3.436672 2.146062 2.713042 4.050010 13 H 4.255361 2.821737 2.180979 3.449061 4.613817 14 C 2.465808 1.370220 2.450984 3.751916 4.213916 15 H 2.708292 2.141573 3.433653 4.613586 4.849446 16 H 3.446174 2.175711 2.815358 4.248861 4.941161 17 S 3.905818 2.767519 2.768121 3.907984 4.726978 18 O 3.967246 3.256835 3.251375 3.961092 4.539047 19 O 5.125394 3.875435 3.878639 5.130798 6.058883 6 7 8 9 10 6 C 0.000000 7 H 2.136245 0.000000 8 H 3.437343 5.006411 0.000000 9 H 2.180521 4.307833 2.495607 0.000000 10 H 1.089541 2.495070 4.307996 2.463124 0.000000 11 C 4.217782 4.622795 2.683788 4.602447 5.305700 12 H 4.852748 5.555943 2.482324 4.777446 5.914160 13 H 4.946665 4.966416 3.695640 5.563337 6.030166 14 C 3.695844 2.680178 4.619842 5.301885 4.597951 15 H 4.045837 2.477421 5.553605 5.910945 4.773091 16 H 4.609746 3.695620 4.958902 6.024514 5.559882 17 S 4.725920 4.402089 4.406152 5.696249 5.694580 18 O 4.541625 4.460496 4.452212 5.374722 5.378119 19 O 6.056418 5.507305 5.516587 7.040325 7.036575 11 12 13 14 15 11 C 0.000000 12 H 1.084367 0.000000 13 H 1.085163 1.795488 0.000000 14 C 2.829100 3.891019 2.719495 0.000000 15 H 3.890171 4.934838 3.749928 1.084122 0.000000 16 H 2.712870 3.744511 2.191263 1.085881 1.797915 17 S 2.369520 2.973170 2.478139 2.372809 2.974360 18 O 3.212615 3.600475 3.673935 3.226649 3.619493 19 O 3.102479 3.582323 2.731366 3.100851 3.575515 16 17 18 19 16 H 0.000000 17 S 2.475725 0.000000 18 O 3.679440 1.423354 0.000000 19 O 2.725764 1.425521 2.567547 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 1.802548 -1.414180 -0.049825 2 6 0 0.656246 -0.733146 -0.639782 3 6 0 0.656956 0.726749 -0.644968 4 6 0 1.804237 1.412654 -0.063432 5 6 0 2.856749 0.725296 0.441419 6 6 0 2.855770 -0.723056 0.448522 7 1 0 1.782919 -2.503910 -0.042489 8 1 0 1.786401 2.502428 -0.069191 9 1 0 3.725914 1.234153 0.856996 10 1 0 3.724032 -1.228938 0.869598 11 6 0 -0.484556 1.410795 -0.993209 12 1 0 -0.596488 2.464668 -0.763701 13 1 0 -1.179972 1.091577 -1.762674 14 6 0 -0.479101 -1.418287 -0.984849 15 1 0 -0.591764 -2.470142 -0.747721 16 1 0 -1.176157 -1.099665 -1.754089 17 16 0 -1.813781 0.000459 0.370146 18 8 0 -1.434201 0.018459 1.741835 19 8 0 -3.124234 -0.008267 -0.190876 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052959 0.6998948 0.6533566 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 337.6318050396 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999196 0.039821 0.001526 -0.004340 Ang= 4.59 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) = 0.402236674199E-02 A.U. after 17 cycles NFock= 16 Conv=0.79D-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 0.000377803 -0.000017838 0.000140677 2 6 0.002914882 0.001346288 0.000734501 3 6 -0.001790247 0.001538893 -0.000422584 4 6 -0.000146549 0.000049871 -0.000102128 5 6 -0.000008551 -0.000040360 -0.000078489 6 6 -0.000127891 -0.000040897 -0.000050953 7 1 0.000059207 0.000007731 -0.000047265 8 1 0.000029640 -0.000015827 0.000059112 9 1 -0.000051210 0.000030765 0.000044410 10 1 -0.000059968 -0.000028600 0.000053469 11 6 0.002293221 -0.000352200 0.000227013 12 1 -0.000070152 -0.000127206 -0.000001105 13 1 -0.000003786 -0.000329077 -0.000091895 14 6 -0.002472805 -0.001871832 -0.000900617 15 1 -0.000323567 -0.000190299 -0.000225519 16 1 -0.000063007 -0.000126327 -0.000127666 17 16 -0.000624204 0.000284167 0.000539377 18 8 0.000251531 -0.000138077 0.000345099 19 8 -0.000184345 0.000020822 -0.000095437 ------------------------------------------------------------------- Cartesian Forces: Max 0.002914882 RMS 0.000773298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003282233 RMS 0.000410128 Search for a saddle point. Step number 24 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 13 14 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03479 0.00158 0.00650 0.00739 0.01132 Eigenvalues --- 0.01250 0.01544 0.01890 0.02072 0.02359 Eigenvalues --- 0.02600 0.02712 0.02766 0.02959 0.03335 Eigenvalues --- 0.03449 0.03872 0.04083 0.04458 0.04869 Eigenvalues --- 0.05081 0.05627 0.06063 0.07106 0.10151 Eigenvalues --- 0.10910 0.11044 0.11293 0.11668 0.11947 Eigenvalues --- 0.15094 0.15473 0.16297 0.25592 0.25719 Eigenvalues --- 0.26306 0.26337 0.26950 0.27381 0.27727 Eigenvalues --- 0.28135 0.33363 0.39505 0.43046 0.49090 Eigenvalues --- 0.49383 0.51415 0.53368 0.53409 0.54415 Eigenvalues --- 0.72715 Eigenvectors required to have negative eigenvalues: R15 R18 D24 D27 D17 1 -0.61919 -0.46617 -0.28367 -0.24240 0.20537 D14 A24 D45 A31 D18 1 0.16938 0.16540 -0.14342 0.11756 0.09359 RFO step: Lambda0=1.197706607D-05 Lambda=-5.09025976D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00511887 RMS(Int)= 0.00002206 Iteration 2 RMS(Cart)= 0.00002327 RMS(Int)= 0.00000614 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75529 0.00021 0.00000 -0.00120 -0.00120 2.75409 R2 2.56006 -0.00021 0.00000 0.00040 0.00040 2.56046 R3 2.05967 -0.00001 0.00000 -0.00008 -0.00008 2.05959 R4 2.75882 0.00042 0.00000 0.00000 0.00000 2.75882 R5 2.58934 0.00328 0.00000 0.00688 0.00688 2.59622 R6 2.75466 -0.00013 0.00000 -0.00087 -0.00087 2.75379 R7 2.59948 -0.00189 0.00000 -0.00228 -0.00227 2.59721 R8 2.55994 0.00000 0.00000 0.00053 0.00053 2.56048 R9 2.05968 -0.00001 0.00000 -0.00010 -0.00010 2.05958 R10 2.73702 0.00003 0.00000 -0.00070 -0.00070 2.73632 R11 2.05892 -0.00001 0.00000 -0.00002 -0.00002 2.05890 R12 2.05893 -0.00002 0.00000 0.00000 0.00000 2.05893 R13 2.04916 -0.00012 0.00000 -0.00064 -0.00064 2.04852 R14 2.05066 0.00014 0.00000 0.00148 0.00148 2.05214 R15 4.47774 0.00058 0.00000 -0.00658 -0.00658 4.47117 R16 2.04869 0.00018 0.00000 -0.00016 -0.00016 2.04853 R17 2.05202 0.00008 0.00000 -0.00002 -0.00002 2.05199 R18 4.48396 0.00064 0.00000 -0.00492 -0.00492 4.47903 R19 2.68975 0.00042 0.00000 0.00105 0.00105 2.69080 R20 2.69384 0.00021 0.00000 0.00033 0.00033 2.69418 A1 2.11973 -0.00009 0.00000 -0.00065 -0.00065 2.11908 A2 2.04381 0.00008 0.00000 0.00072 0.00072 2.04453 A3 2.11951 0.00001 0.00000 -0.00005 -0.00005 2.11946 A4 2.05798 0.00008 0.00000 0.00088 0.00088 2.05886 A5 2.11738 0.00041 0.00000 0.00094 0.00094 2.11833 A6 2.09385 -0.00050 0.00000 -0.00214 -0.00214 2.09171 A7 2.05952 -0.00017 0.00000 -0.00020 -0.00020 2.05932 A8 2.09182 0.00051 0.00000 -0.00136 -0.00136 2.09046 A9 2.11780 -0.00034 0.00000 0.00118 0.00118 2.11898 A10 2.11931 0.00004 0.00000 -0.00033 -0.00033 2.11898 A11 2.04371 0.00003 0.00000 0.00083 0.00083 2.04454 A12 2.12000 -0.00007 0.00000 -0.00047 -0.00047 2.11953 A13 2.10447 0.00012 0.00000 0.00025 0.00025 2.10472 A14 2.12349 -0.00010 0.00000 -0.00072 -0.00072 2.12276 A15 2.05523 -0.00001 0.00000 0.00047 0.00047 2.05569 A16 2.10467 0.00003 0.00000 0.00016 0.00016 2.10484 A17 2.12333 -0.00005 0.00000 -0.00064 -0.00064 2.12269 A18 2.05517 0.00003 0.00000 0.00047 0.00047 2.05565 A19 2.11223 -0.00024 0.00000 0.00268 0.00268 2.11492 A20 2.17125 0.00012 0.00000 -0.00452 -0.00453 2.16672 A21 1.59467 0.00035 0.00000 0.00068 0.00068 1.59535 A22 1.94961 0.00013 0.00000 0.00111 0.00111 1.95072 A23 1.98098 -0.00015 0.00000 -0.00413 -0.00413 1.97685 A24 1.44386 -0.00021 0.00000 0.00423 0.00425 1.44811 A25 2.11316 0.00046 0.00000 0.00222 0.00222 2.11538 A26 2.16950 -0.00022 0.00000 -0.00203 -0.00204 2.16746 A27 1.59409 -0.00051 0.00000 -0.00059 -0.00059 1.59350 A28 1.95296 -0.00022 0.00000 -0.00222 -0.00223 1.95073 A29 1.97878 0.00014 0.00000 0.00057 0.00057 1.97935 A30 1.43842 0.00027 0.00000 0.00570 0.00570 1.44412 A31 1.27842 0.00011 0.00000 0.00035 0.00035 1.27877 A32 1.97944 -0.00016 0.00000 0.00380 0.00379 1.98323 A33 1.86804 0.00010 0.00000 0.00384 0.00383 1.87188 A34 1.99093 0.00013 0.00000 -0.00892 -0.00892 1.98201 A35 1.86365 -0.00026 0.00000 0.00292 0.00291 1.86656 A36 2.24529 0.00009 0.00000 -0.00101 -0.00106 2.24423 D1 -0.02981 0.00005 0.00000 0.00456 0.00456 -0.02525 D2 -2.99248 0.00012 0.00000 0.00680 0.00680 -2.98568 D3 3.12944 0.00001 0.00000 0.00373 0.00373 3.13316 D4 0.16676 0.00008 0.00000 0.00597 0.00597 0.17273 D5 0.02909 -0.00004 0.00000 -0.00308 -0.00308 0.02601 D6 -3.11700 -0.00007 0.00000 -0.00390 -0.00389 -3.12090 D7 -3.13092 0.00000 0.00000 -0.00220 -0.00220 -3.13312 D8 0.00617 -0.00003 0.00000 -0.00302 -0.00302 0.00315 D9 0.00258 -0.00003 0.00000 -0.00303 -0.00303 -0.00045 D10 -2.96215 0.00006 0.00000 -0.00079 -0.00079 -2.96294 D11 2.96775 0.00000 0.00000 -0.00491 -0.00491 2.96284 D12 0.00303 0.00009 0.00000 -0.00268 -0.00268 0.00035 D13 0.09677 -0.00001 0.00000 -0.00196 -0.00195 0.09482 D14 -2.69155 -0.00003 0.00000 0.00577 0.00577 -2.68578 D15 2.16527 -0.00003 0.00000 -0.00089 -0.00089 2.16439 D16 -2.86228 -0.00001 0.00000 0.00001 0.00001 -2.86226 D17 0.63259 -0.00002 0.00000 0.00774 0.00774 0.64033 D18 -0.79378 -0.00003 0.00000 0.00108 0.00108 -0.79269 D19 0.02595 -0.00001 0.00000 0.00015 0.00014 0.02609 D20 -3.13474 0.00003 0.00000 0.00169 0.00169 -3.13305 D21 2.98790 -0.00001 0.00000 -0.00240 -0.00240 2.98550 D22 -0.17278 0.00004 0.00000 -0.00085 -0.00086 -0.17364 D23 2.86269 -0.00007 0.00000 -0.00096 -0.00096 2.86173 D24 -0.64181 -0.00002 0.00000 -0.00327 -0.00326 -0.64507 D25 0.79143 -0.00005 0.00000 0.00265 0.00265 0.79408 D26 -0.09599 0.00000 0.00000 0.00151 0.00151 -0.09449 D27 2.68270 0.00004 0.00000 -0.00080 -0.00080 2.68190 D28 -2.16725 0.00002 0.00000 0.00512 0.00512 -2.16213 D29 -0.02811 0.00002 0.00000 0.00146 0.00146 -0.02666 D30 3.11766 0.00006 0.00000 0.00250 0.00250 3.12016 D31 3.13341 -0.00002 0.00000 -0.00017 -0.00017 3.13323 D32 -0.00400 0.00001 0.00000 0.00087 0.00087 -0.00313 D33 0.00028 0.00000 0.00000 -0.00001 -0.00001 0.00027 D34 -3.13698 0.00003 0.00000 0.00078 0.00078 -3.13620 D35 3.13785 -0.00004 0.00000 -0.00102 -0.00102 3.13683 D36 0.00059 0.00000 0.00000 -0.00023 -0.00023 0.00036 D37 -0.87631 -0.00044 0.00000 -0.00364 -0.00364 -0.87995 D38 1.03486 -0.00022 0.00000 -0.01398 -0.01399 1.02087 D39 -2.67210 -0.00016 0.00000 -0.00594 -0.00594 -2.67804 D40 -3.05670 -0.00030 0.00000 -0.00570 -0.00570 -3.06239 D41 -1.14553 -0.00009 0.00000 -0.01603 -0.01605 -1.16157 D42 1.43070 -0.00003 0.00000 -0.00800 -0.00799 1.42270 D43 1.29700 -0.00035 0.00000 -0.00856 -0.00855 1.28845 D44 -3.07501 -0.00014 0.00000 -0.01889 -0.01890 -3.09391 D45 -0.49879 -0.00008 0.00000 -0.01085 -0.01084 -0.50963 D46 0.87882 -0.00037 0.00000 0.00097 0.00097 0.87979 D47 -1.01773 -0.00020 0.00000 -0.00485 -0.00484 -1.02258 D48 2.68038 -0.00017 0.00000 0.00448 0.00447 2.68484 D49 3.05922 -0.00007 0.00000 0.00336 0.00336 3.06258 D50 1.16266 0.00009 0.00000 -0.00246 -0.00245 1.16021 D51 -1.42241 0.00012 0.00000 0.00687 0.00686 -1.41555 D52 -1.29313 -0.00020 0.00000 0.00330 0.00330 -1.28984 D53 3.09349 -0.00004 0.00000 -0.00252 -0.00251 3.09098 D54 0.50842 0.00000 0.00000 0.00680 0.00680 0.51522 Item Value Threshold Converged? Maximum Force 0.003282 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.024164 0.001800 NO RMS Displacement 0.005114 0.001200 NO Predicted change in Energy=-1.950319D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.923854 -1.439846 -0.014275 2 6 0 0.755152 -0.704782 -0.481001 3 6 0 0.784759 0.752447 -0.397758 4 6 0 1.980545 1.382192 0.147289 5 6 0 3.049512 0.647446 0.538873 6 6 0 3.020373 -0.797900 0.456259 7 1 0 1.884191 -2.527317 -0.075041 8 1 0 1.984586 2.470223 0.210701 9 1 0 3.952822 1.115744 0.928473 10 1 0 3.903150 -1.343415 0.788248 11 6 0 -0.363525 1.472537 -0.625463 12 1 0 -0.443096 2.511369 -0.326103 13 1 0 -1.111266 1.208849 -1.367506 14 6 0 -0.419466 -1.348440 -0.786725 15 1 0 -0.540822 -2.410690 -0.607756 16 1 0 -1.156724 -0.971617 -1.489268 17 16 0 -1.622756 0.007272 0.740364 18 8 0 -1.143307 -0.079214 2.078337 19 8 0 -2.971388 0.054842 0.280426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457400 0.000000 3 C 2.500149 1.459905 0.000000 4 C 2.827227 2.500359 1.457244 0.000000 5 C 2.435132 2.851798 2.453041 1.354946 0.000000 6 C 1.354935 2.453233 2.851472 2.435057 1.447999 7 H 1.089890 2.182010 3.474155 3.917011 3.437148 8 H 3.917006 3.474279 2.181871 1.089885 2.136417 9 H 3.396546 3.940308 3.453621 2.138017 1.089523 10 H 2.137978 3.453799 3.940001 3.396493 2.180461 11 C 3.753348 2.452147 1.374385 2.469812 3.699361 12 H 4.616469 3.435611 2.146292 2.715360 4.052246 13 H 4.249561 2.816272 2.177986 3.447310 4.611022 14 C 2.469045 1.373860 2.452586 3.753503 4.215991 15 H 2.714661 2.146098 3.436087 4.616637 4.853602 16 H 3.447434 2.177860 2.816584 4.249846 4.942382 17 S 3.904110 2.766442 2.765273 3.902041 4.720223 18 O 3.954469 3.247414 3.246559 3.952608 4.525231 19 O 5.126825 3.878647 3.880106 5.128472 6.055510 6 7 8 9 10 6 C 0.000000 7 H 2.136369 0.000000 8 H 3.437118 5.006708 0.000000 9 H 2.180478 4.307919 2.494747 0.000000 10 H 1.089540 2.494611 4.307931 2.463654 0.000000 11 C 4.216132 4.621041 2.684804 4.601399 5.304024 12 H 4.853759 5.555867 2.486663 4.779731 5.915318 13 H 4.942024 4.960057 3.696769 5.561041 6.025420 14 C 3.698729 2.683856 4.621310 5.303868 4.600605 15 H 4.051583 2.485573 5.556155 5.915114 4.778785 16 H 4.611225 3.696945 4.960240 6.025779 5.561261 17 S 4.720981 4.403147 4.399953 5.687809 5.688785 18 O 4.525912 4.449268 4.446506 5.359165 5.359968 19 O 6.054691 5.510948 5.513674 7.034924 7.033652 11 12 13 14 15 11 C 0.000000 12 H 1.084030 0.000000 13 H 1.085944 1.796533 0.000000 14 C 2.826136 3.887269 2.712125 0.000000 15 H 3.887312 4.931079 3.742150 1.084035 0.000000 16 H 2.710943 3.740777 2.184337 1.085869 1.796477 17 S 2.366040 2.966387 2.479622 2.370203 2.972297 18 O 3.213492 3.603159 3.678855 3.216126 3.607473 19 O 3.103456 3.576963 2.739975 3.101664 3.574264 16 17 18 19 16 H 0.000000 17 S 2.479248 0.000000 18 O 3.677550 1.423912 0.000000 19 O 2.734674 1.425697 2.567554 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 1.801950 -1.413823 -0.056373 2 6 0 0.655987 -0.731302 -0.643695 3 6 0 0.656099 0.728601 -0.646108 4 6 0 1.801500 1.413400 -0.060730 5 6 0 2.853095 0.724762 0.445042 6 6 0 2.853212 -0.723235 0.447399 7 1 0 1.784248 -2.503567 -0.054402 8 1 0 1.783478 2.503134 -0.062490 9 1 0 3.719974 1.233364 0.865641 10 1 0 3.720057 -1.230287 0.869982 11 6 0 -0.485557 1.410616 -0.993111 12 1 0 -0.602279 2.463391 -0.762544 13 1 0 -1.176542 1.088712 -1.766540 14 6 0 -0.484397 -1.415516 -0.988466 15 1 0 -0.600355 -2.467681 -0.754728 16 1 0 -1.178055 -1.095615 -1.760225 17 16 0 -1.810983 0.002731 0.370433 18 8 0 -1.422574 0.004650 1.740346 19 8 0 -3.125694 -0.004171 -0.181018 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054146 0.7010320 0.6545550 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 337.7077800057 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001524 -0.000538 0.000028 Ang= -0.19 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) = 0.400285854414E-02 A.U. after 15 cycles NFock= 14 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 0.000056621 0.000029357 0.000057745 2 6 0.000317137 0.000103342 0.000030867 3 6 -0.000097813 -0.000032874 -0.000015018 4 6 0.000013421 -0.000018448 -0.000011657 5 6 -0.000041065 0.000014502 -0.000001703 6 6 -0.000045752 -0.000023914 -0.000011959 7 1 0.000003803 0.000001910 -0.000012455 8 1 0.000001547 0.000000348 0.000004213 9 1 -0.000002341 0.000000895 0.000002731 10 1 0.000002562 0.000000662 -0.000008042 11 6 0.000110017 0.000143961 -0.000052003 12 1 -0.000006534 0.000010172 0.000011430 13 1 -0.000016680 -0.000046028 0.000043780 14 6 -0.000259835 -0.000110829 -0.000052216 15 1 -0.000010455 0.000016739 0.000002975 16 1 0.000011492 -0.000016644 -0.000013613 17 16 -0.000034303 -0.000227300 0.000011977 18 8 0.000013625 0.000059764 0.000014742 19 8 -0.000015445 0.000094386 -0.000001794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317137 RMS 0.000075612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286820 RMS 0.000035919 Search for a saddle point. Step number 25 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 13 14 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03585 0.00588 0.00666 0.00727 0.01120 Eigenvalues --- 0.01232 0.01578 0.01853 0.02059 0.02209 Eigenvalues --- 0.02503 0.02693 0.02768 0.02886 0.03045 Eigenvalues --- 0.03414 0.03826 0.04028 0.04407 0.04724 Eigenvalues --- 0.05088 0.05629 0.06068 0.07104 0.10123 Eigenvalues --- 0.10910 0.11060 0.11286 0.11677 0.11917 Eigenvalues --- 0.15094 0.15476 0.16302 0.25594 0.25720 Eigenvalues --- 0.26313 0.26339 0.26972 0.27406 0.27728 Eigenvalues --- 0.28135 0.33517 0.39633 0.43623 0.48940 Eigenvalues --- 0.49383 0.51413 0.53401 0.53501 0.54611 Eigenvalues --- 0.72777 Eigenvectors required to have negative eigenvalues: R15 R18 D24 D27 D17 1 -0.60354 -0.47102 -0.29580 -0.25416 0.20747 D14 A24 D45 A31 D47 1 0.17166 0.16219 -0.11915 0.11466 -0.10841 RFO step: Lambda0=9.089047443D-08 Lambda=-1.29741574D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055921 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75409 0.00001 0.00000 -0.00012 -0.00012 2.75397 R2 2.56046 -0.00006 0.00000 -0.00007 -0.00007 2.56039 R3 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R4 2.75882 0.00000 0.00000 -0.00009 -0.00009 2.75873 R5 2.59622 0.00029 0.00000 0.00100 0.00100 2.59722 R6 2.75379 -0.00002 0.00000 0.00002 0.00002 2.75381 R7 2.59721 -0.00003 0.00000 0.00009 0.00009 2.59730 R8 2.56048 -0.00004 0.00000 -0.00004 -0.00004 2.56044 R9 2.05958 0.00000 0.00000 0.00002 0.00002 2.05960 R10 2.73632 0.00000 0.00000 -0.00006 -0.00006 2.73627 R11 2.05890 0.00000 0.00000 0.00001 0.00001 2.05891 R12 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R13 2.04852 0.00001 0.00000 -0.00004 -0.00004 2.04848 R14 2.05214 -0.00001 0.00000 -0.00001 -0.00001 2.05212 R15 4.47117 0.00006 0.00000 -0.00034 -0.00034 4.47083 R16 2.04853 -0.00001 0.00000 -0.00007 -0.00007 2.04846 R17 2.05199 0.00000 0.00000 0.00002 0.00002 2.05202 R18 4.47903 0.00001 0.00000 -0.00247 -0.00247 4.47656 R19 2.69080 0.00001 0.00000 0.00007 0.00007 2.69087 R20 2.69418 0.00002 0.00000 0.00012 0.00012 2.69430 A1 2.11908 -0.00001 0.00000 -0.00005 -0.00005 2.11902 A2 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 A3 2.11946 0.00000 0.00000 0.00006 0.00006 2.11951 A4 2.05886 0.00001 0.00000 0.00021 0.00021 2.05907 A5 2.11833 0.00006 0.00000 0.00005 0.00005 2.11838 A6 2.09171 -0.00007 0.00000 -0.00039 -0.00039 2.09132 A7 2.05932 -0.00002 0.00000 -0.00022 -0.00022 2.05911 A8 2.09046 0.00008 0.00000 0.00060 0.00060 2.09106 A9 2.11898 -0.00006 0.00000 -0.00045 -0.00045 2.11853 A10 2.11898 0.00001 0.00000 0.00007 0.00007 2.11906 A11 2.04454 0.00000 0.00000 -0.00003 -0.00003 2.04450 A12 2.11953 -0.00001 0.00000 -0.00004 -0.00004 2.11949 A13 2.10472 0.00001 0.00000 0.00003 0.00003 2.10475 A14 2.12276 -0.00001 0.00000 -0.00001 -0.00001 2.12276 A15 2.05569 0.00000 0.00000 -0.00003 -0.00003 2.05567 A16 2.10484 0.00000 0.00000 -0.00005 -0.00005 2.10478 A17 2.12269 0.00000 0.00000 0.00005 0.00005 2.12274 A18 2.05565 0.00000 0.00000 0.00000 0.00000 2.05565 A19 2.11492 0.00000 0.00000 0.00024 0.00024 2.11516 A20 2.16672 0.00000 0.00000 -0.00046 -0.00046 2.16626 A21 1.59535 -0.00001 0.00000 -0.00037 -0.00037 1.59498 A22 1.95072 0.00001 0.00000 0.00033 0.00033 1.95105 A23 1.97685 0.00001 0.00000 0.00094 0.00094 1.97779 A24 1.44811 -0.00004 0.00000 -0.00100 -0.00100 1.44710 A25 2.11538 0.00002 0.00000 -0.00013 -0.00013 2.11525 A26 2.16746 -0.00001 0.00000 -0.00031 -0.00031 2.16715 A27 1.59350 -0.00002 0.00000 0.00017 0.00017 1.59367 A28 1.95073 -0.00001 0.00000 0.00021 0.00021 1.95093 A29 1.97935 0.00000 0.00000 -0.00033 -0.00033 1.97902 A30 1.44412 0.00002 0.00000 0.00080 0.00080 1.44493 A31 1.27877 0.00003 0.00000 0.00073 0.00073 1.27951 A32 1.98323 -0.00004 0.00000 -0.00010 -0.00010 1.98313 A33 1.87188 -0.00003 0.00000 -0.00156 -0.00157 1.87031 A34 1.98201 0.00001 0.00000 0.00107 0.00107 1.98308 A35 1.86656 0.00003 0.00000 0.00074 0.00074 1.86729 A36 2.24423 0.00001 0.00000 -0.00036 -0.00036 2.24386 D1 -0.02525 0.00000 0.00000 -0.00050 -0.00050 -0.02575 D2 -2.98568 0.00002 0.00000 0.00034 0.00034 -2.98534 D3 3.13316 0.00000 0.00000 -0.00034 -0.00034 3.13282 D4 0.17273 0.00002 0.00000 0.00050 0.00050 0.17323 D5 0.02601 0.00000 0.00000 0.00041 0.00041 0.02643 D6 -3.12090 0.00000 0.00000 0.00060 0.00060 -3.12030 D7 -3.13312 0.00000 0.00000 0.00025 0.00025 -3.13287 D8 0.00315 0.00000 0.00000 0.00043 0.00043 0.00358 D9 -0.00045 0.00000 0.00000 0.00040 0.00040 -0.00006 D10 -2.96294 0.00002 0.00000 0.00084 0.00084 -2.96210 D11 2.96284 0.00000 0.00000 -0.00038 -0.00038 2.96246 D12 0.00035 0.00001 0.00000 0.00006 0.00006 0.00041 D13 0.09482 0.00000 0.00000 -0.00029 -0.00029 0.09453 D14 -2.68578 0.00000 0.00000 0.00049 0.00049 -2.68528 D15 2.16439 -0.00001 0.00000 -0.00062 -0.00062 2.16377 D16 -2.86226 0.00001 0.00000 0.00050 0.00050 -2.86176 D17 0.64033 0.00001 0.00000 0.00128 0.00128 0.64161 D18 -0.79269 0.00000 0.00000 0.00017 0.00017 -0.79252 D19 0.02609 -0.00001 0.00000 -0.00023 -0.00023 0.02586 D20 -3.13305 0.00000 0.00000 -0.00031 -0.00031 -3.13335 D21 2.98550 0.00000 0.00000 -0.00057 -0.00057 2.98493 D22 -0.17364 0.00000 0.00000 -0.00064 -0.00064 -0.17428 D23 2.86173 -0.00002 0.00000 0.00023 0.00023 2.86196 D24 -0.64507 0.00003 0.00000 0.00069 0.00069 -0.64438 D25 0.79408 -0.00002 0.00000 -0.00074 -0.00074 0.79334 D26 -0.09449 -0.00001 0.00000 0.00065 0.00065 -0.09383 D27 2.68190 0.00004 0.00000 0.00112 0.00112 2.68302 D28 -2.16213 -0.00002 0.00000 -0.00032 -0.00032 -2.16245 D29 -0.02666 0.00001 0.00000 0.00014 0.00014 -0.02652 D30 3.12016 0.00000 0.00000 0.00017 0.00017 3.12034 D31 3.13323 0.00000 0.00000 0.00022 0.00022 3.13345 D32 -0.00313 0.00000 0.00000 0.00025 0.00025 -0.00288 D33 0.00027 0.00000 0.00000 -0.00023 -0.00023 0.00004 D34 -3.13620 -0.00001 0.00000 -0.00041 -0.00041 -3.13661 D35 3.13683 0.00000 0.00000 -0.00026 -0.00026 3.13657 D36 0.00036 0.00000 0.00000 -0.00044 -0.00044 -0.00008 D37 -0.87995 0.00000 0.00000 0.00038 0.00038 -0.87957 D38 1.02087 0.00003 0.00000 0.00185 0.00185 1.02271 D39 -2.67804 -0.00005 0.00000 -0.00096 -0.00096 -2.67900 D40 -3.06239 0.00000 0.00000 0.00000 0.00000 -3.06239 D41 -1.16157 0.00003 0.00000 0.00146 0.00146 -1.16011 D42 1.42270 -0.00005 0.00000 -0.00134 -0.00134 1.42136 D43 1.28845 0.00000 0.00000 0.00002 0.00002 1.28848 D44 -3.09391 0.00003 0.00000 0.00149 0.00149 -3.09242 D45 -0.50963 -0.00005 0.00000 -0.00132 -0.00132 -0.51095 D46 0.87979 -0.00001 0.00000 -0.00020 -0.00020 0.87959 D47 -1.02258 0.00002 0.00000 -0.00017 -0.00017 -1.02275 D48 2.68484 -0.00005 0.00000 -0.00187 -0.00187 2.68297 D49 3.06258 0.00000 0.00000 -0.00036 -0.00036 3.06222 D50 1.16021 0.00003 0.00000 -0.00034 -0.00034 1.15988 D51 -1.41555 -0.00004 0.00000 -0.00204 -0.00204 -1.41759 D52 -1.28984 0.00000 0.00000 0.00019 0.00019 -1.28965 D53 3.09098 0.00003 0.00000 0.00021 0.00021 3.09119 D54 0.51522 -0.00004 0.00000 -0.00149 -0.00149 0.51373 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003104 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-6.032539D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.923975 -1.439873 -0.014171 2 6 0 0.755438 -0.704887 -0.481232 3 6 0 0.784624 0.752303 -0.397964 4 6 0 1.980380 1.382105 0.147115 5 6 0 3.049355 0.647492 0.538855 6 6 0 3.020436 -0.797831 0.456263 7 1 0 1.884279 -2.527352 -0.074753 8 1 0 1.984410 2.470156 0.210353 9 1 0 3.952547 1.115899 0.928617 10 1 0 3.903386 -1.343198 0.788028 11 6 0 -0.363615 1.472769 -0.624990 12 1 0 -0.442921 2.511622 -0.325708 13 1 0 -1.111818 1.208670 -1.366409 14 6 0 -0.419805 -1.348682 -0.786650 15 1 0 -0.541183 -2.410824 -0.607278 16 1 0 -1.156621 -0.972016 -1.489761 17 16 0 -1.622109 0.006259 0.739870 18 8 0 -1.143553 -0.079395 2.078254 19 8 0 -2.970611 0.056485 0.279635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457337 0.000000 3 C 2.500211 1.459859 0.000000 4 C 2.827147 2.500168 1.457256 0.000000 5 C 2.435038 2.851589 2.453084 1.354926 0.000000 6 C 1.354899 2.453111 2.851574 2.435038 1.447969 7 H 1.089888 2.181946 3.474168 3.916927 3.437084 8 H 3.916936 3.474127 2.181870 1.089894 2.136381 9 H 3.396458 3.940107 3.453659 2.138002 1.089530 10 H 2.137975 3.453699 3.940099 3.396469 2.180436 11 C 3.753618 2.452576 1.374432 2.469550 3.699187 12 H 4.616661 3.436012 2.146459 2.715098 4.051967 13 H 4.249631 2.816360 2.177762 3.447104 4.610891 14 C 2.469482 1.374390 2.452726 3.753665 4.216247 15 H 2.715055 2.146471 3.436124 4.616677 4.853749 16 H 3.447655 2.178177 2.816687 4.249944 4.942501 17 S 3.903150 2.765781 2.764707 3.901569 4.719551 18 O 3.954601 3.247825 3.246727 3.952751 4.525328 19 O 5.126634 3.878407 3.878800 5.127099 6.054459 6 7 8 9 10 6 C 0.000000 7 H 2.136369 0.000000 8 H 3.437086 5.006635 0.000000 9 H 2.180439 4.307872 2.494690 0.000000 10 H 1.089538 2.494675 4.307882 2.463603 0.000000 11 C 4.216222 4.621337 2.684362 4.601120 5.304110 12 H 4.853740 5.556086 2.486165 4.779279 5.915270 13 H 4.942034 4.960124 3.696506 5.560894 6.025438 14 C 3.699125 2.684188 4.621448 5.304127 4.601045 15 H 4.051912 2.485966 5.556177 5.915265 4.779214 16 H 4.611415 3.697078 4.960343 6.025905 5.561453 17 S 4.720192 4.401994 4.399790 5.687153 5.688096 18 O 4.526125 4.449235 4.446731 5.359163 5.360361 19 O 6.054230 5.511058 5.512063 7.033751 7.033449 11 12 13 14 15 11 C 0.000000 12 H 1.084009 0.000000 13 H 1.085936 1.796710 0.000000 14 C 2.826637 3.887794 2.712019 0.000000 15 H 3.887691 4.931472 3.742011 1.083999 0.000000 16 H 2.711763 3.741673 2.184631 1.085882 1.796583 17 S 2.365862 2.966949 2.478427 2.368894 2.970774 18 O 3.213260 3.603232 3.677746 3.215987 3.607006 19 O 3.101715 3.575382 2.737170 3.101301 3.574402 16 17 18 19 16 H 0.000000 17 S 2.478901 0.000000 18 O 3.677998 1.423946 0.000000 19 O 2.734800 1.425762 2.567418 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 1.801983 -1.413670 -0.056618 2 6 0 0.656113 -0.731168 -0.643989 3 6 0 0.655737 0.728689 -0.646088 4 6 0 1.801137 1.413474 -0.060663 5 6 0 2.852813 0.724916 0.444996 6 6 0 2.853215 -0.723052 0.447079 7 1 0 1.784287 -2.503412 -0.054698 8 1 0 1.783065 2.503217 -0.062361 9 1 0 3.719584 1.233585 0.865758 10 1 0 3.720314 -1.230016 0.869240 11 6 0 -0.485995 1.411141 -0.992166 12 1 0 -0.602471 2.463883 -0.761422 13 1 0 -1.177546 1.088987 -1.764974 14 6 0 -0.484918 -1.415493 -0.988512 15 1 0 -0.600852 -2.467584 -0.754593 16 1 0 -1.178192 -1.095640 -1.760654 17 16 0 -1.810387 0.001618 0.370380 18 8 0 -1.422763 0.004099 1.740550 19 8 0 -3.125052 -0.002590 -0.181377 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054221 0.7011922 0.6546690 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 337.7169015942 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000140 -0.000022 -0.000019 Ang= -0.02 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) = 0.400212618331E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 -0.000051695 0.000009150 -0.000029550 2 6 -0.000051077 0.000006217 -0.000011566 3 6 0.000047755 -0.000079660 0.000044735 4 6 -0.000009126 0.000007875 -0.000057311 5 6 0.000007196 -0.000022554 0.000010222 6 6 0.000025178 0.000028249 0.000010941 7 1 0.000006343 -0.000000386 -0.000014366 8 1 -0.000000315 -0.000000555 0.000011892 9 1 -0.000001765 0.000003140 0.000000728 10 1 -0.000003722 -0.000002587 0.000007110 11 6 -0.000006736 -0.000048791 -0.000025975 12 1 -0.000010131 -0.000005927 0.000020166 13 1 -0.000013747 0.000026670 -0.000022040 14 6 0.000027309 0.000145895 0.000114513 15 1 -0.000000625 0.000015418 0.000005658 16 1 0.000036354 -0.000025486 -0.000034444 17 16 -0.000020353 -0.000133570 -0.000039115 18 8 0.000019884 0.000026765 -0.000003989 19 8 -0.000000728 0.000050136 0.000012391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145895 RMS 0.000039811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092884 RMS 0.000020106 Search for a saddle point. Step number 26 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 13 14 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04095 0.00433 0.00684 0.00728 0.01117 Eigenvalues --- 0.01192 0.01499 0.01815 0.01884 0.02130 Eigenvalues --- 0.02425 0.02693 0.02770 0.02888 0.03066 Eigenvalues --- 0.03488 0.03760 0.04042 0.04299 0.04648 Eigenvalues --- 0.05118 0.05641 0.06081 0.07112 0.10104 Eigenvalues --- 0.10910 0.11056 0.11287 0.11660 0.12031 Eigenvalues --- 0.15094 0.15477 0.16308 0.25595 0.25732 Eigenvalues --- 0.26317 0.26341 0.26986 0.27419 0.27729 Eigenvalues --- 0.28135 0.33596 0.39723 0.44105 0.48984 Eigenvalues --- 0.49387 0.51417 0.53422 0.53562 0.54890 Eigenvalues --- 0.72835 Eigenvectors required to have negative eigenvalues: R15 R18 D24 D17 D27 1 -0.55192 -0.51465 -0.26569 0.25203 -0.22013 D14 D45 A24 D42 A31 1 0.19900 -0.14799 0.13630 -0.10769 0.10674 RFO step: Lambda0=1.294186647D-07 Lambda=-1.05496575D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113258 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75397 -0.00003 0.00000 -0.00004 -0.00004 2.75393 R2 2.56039 0.00003 0.00000 0.00003 0.00003 2.56042 R3 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R4 2.75873 -0.00009 0.00000 -0.00012 -0.00012 2.75861 R5 2.59722 -0.00009 0.00000 -0.00039 -0.00039 2.59683 R6 2.75381 -0.00001 0.00000 0.00015 0.00015 2.75397 R7 2.59730 0.00002 0.00000 -0.00039 -0.00039 2.59691 R8 2.56044 0.00001 0.00000 -0.00005 -0.00005 2.56039 R9 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.73627 -0.00002 0.00000 0.00010 0.00011 2.73637 R11 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R12 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R13 2.04848 0.00000 0.00000 0.00001 0.00001 2.04849 R14 2.05212 0.00002 0.00000 -0.00010 -0.00010 2.05202 R15 4.47083 0.00000 0.00000 0.00642 0.00641 4.47725 R16 2.04846 -0.00001 0.00000 0.00013 0.00013 2.04859 R17 2.05202 -0.00001 0.00000 0.00002 0.00002 2.05204 R18 4.47656 -0.00006 0.00000 -0.00257 -0.00257 4.47399 R19 2.69087 0.00000 0.00000 -0.00005 -0.00005 2.69082 R20 2.69430 0.00000 0.00000 -0.00008 -0.00008 2.69422 A1 2.11902 0.00000 0.00000 0.00001 0.00001 2.11903 A2 2.04452 0.00000 0.00000 0.00003 0.00003 2.04455 A3 2.11951 0.00000 0.00000 -0.00004 -0.00004 2.11947 A4 2.05907 0.00000 0.00000 0.00003 0.00003 2.05910 A5 2.11838 -0.00001 0.00000 0.00022 0.00022 2.11860 A6 2.09132 0.00000 0.00000 -0.00032 -0.00032 2.09100 A7 2.05911 0.00002 0.00000 0.00003 0.00003 2.05913 A8 2.09106 -0.00002 0.00000 -0.00012 -0.00012 2.09094 A9 2.11853 0.00000 0.00000 0.00017 0.00017 2.11869 A10 2.11906 0.00000 0.00000 -0.00004 -0.00004 2.11902 A11 2.04450 0.00001 0.00000 0.00002 0.00002 2.04452 A12 2.11949 0.00000 0.00000 0.00003 0.00003 2.11952 A13 2.10475 -0.00001 0.00000 0.00001 0.00001 2.10476 A14 2.12276 0.00000 0.00000 -0.00002 -0.00002 2.12274 A15 2.05567 0.00001 0.00000 0.00001 0.00001 2.05567 A16 2.10478 -0.00001 0.00000 -0.00002 -0.00002 2.10477 A17 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A18 2.05565 0.00001 0.00000 0.00003 0.00003 2.05568 A19 2.11516 -0.00001 0.00000 0.00007 0.00007 2.11523 A20 2.16626 0.00002 0.00000 0.00117 0.00117 2.16744 A21 1.59498 0.00002 0.00000 -0.00088 -0.00088 1.59410 A22 1.95105 -0.00001 0.00000 -0.00061 -0.00061 1.95044 A23 1.97779 -0.00002 0.00000 0.00080 0.00080 1.97859 A24 1.44710 0.00001 0.00000 -0.00149 -0.00149 1.44562 A25 2.11525 -0.00001 0.00000 -0.00047 -0.00047 2.11478 A26 2.16715 0.00000 0.00000 0.00044 0.00043 2.16758 A27 1.59367 0.00004 0.00000 0.00129 0.00129 1.59496 A28 1.95093 0.00000 0.00000 -0.00045 -0.00045 1.95048 A29 1.97902 -0.00003 0.00000 -0.00209 -0.00209 1.97693 A30 1.44493 0.00002 0.00000 0.00230 0.00230 1.44722 A31 1.27951 -0.00004 0.00000 -0.00106 -0.00106 1.27844 A32 1.98313 0.00000 0.00000 0.00019 0.00019 1.98332 A33 1.87031 -0.00001 0.00000 -0.00135 -0.00135 1.86896 A34 1.98308 0.00000 0.00000 -0.00033 -0.00033 1.98275 A35 1.86729 0.00004 0.00000 0.00181 0.00181 1.86910 A36 2.24386 0.00000 0.00000 0.00019 0.00019 2.24406 D1 -0.02575 0.00001 0.00000 0.00064 0.00064 -0.02511 D2 -2.98534 0.00001 0.00000 0.00112 0.00112 -2.98423 D3 3.13282 0.00001 0.00000 0.00086 0.00086 3.13369 D4 0.17323 0.00001 0.00000 0.00134 0.00134 0.17457 D5 0.02643 -0.00001 0.00000 -0.00022 -0.00022 0.02620 D6 -3.12030 -0.00001 0.00000 -0.00003 -0.00003 -3.12033 D7 -3.13287 -0.00001 0.00000 -0.00045 -0.00045 -3.13333 D8 0.00358 -0.00001 0.00000 -0.00026 -0.00026 0.00332 D9 -0.00006 0.00000 0.00000 -0.00031 -0.00031 -0.00037 D10 -2.96210 0.00000 0.00000 -0.00076 -0.00076 -2.96286 D11 2.96246 0.00000 0.00000 -0.00072 -0.00072 2.96174 D12 0.00041 0.00000 0.00000 -0.00117 -0.00117 -0.00075 D13 0.09453 0.00000 0.00000 0.00040 0.00040 0.09493 D14 -2.68528 0.00004 0.00000 0.00221 0.00221 -2.68308 D15 2.16377 -0.00001 0.00000 -0.00142 -0.00142 2.16235 D16 -2.86176 0.00000 0.00000 0.00085 0.00084 -2.86091 D17 0.64161 0.00004 0.00000 0.00265 0.00266 0.64427 D18 -0.79252 -0.00001 0.00000 -0.00097 -0.00097 -0.79350 D19 0.02586 -0.00001 0.00000 -0.00045 -0.00045 0.02540 D20 -3.13335 0.00001 0.00000 0.00006 0.00006 -3.13330 D21 2.98493 -0.00001 0.00000 -0.00003 -0.00003 2.98490 D22 -0.17428 0.00001 0.00000 0.00048 0.00048 -0.17380 D23 2.86196 -0.00001 0.00000 0.00073 0.00073 2.86268 D24 -0.64438 -0.00001 0.00000 0.00281 0.00281 -0.64157 D25 0.79334 0.00000 0.00000 0.00033 0.00033 0.79367 D26 -0.09383 -0.00002 0.00000 0.00028 0.00028 -0.09355 D27 2.68302 -0.00002 0.00000 0.00236 0.00236 2.68538 D28 -2.16245 0.00000 0.00000 -0.00011 -0.00011 -2.16256 D29 -0.02652 0.00001 0.00000 0.00090 0.00090 -0.02562 D30 3.12034 0.00001 0.00000 0.00086 0.00086 3.12119 D31 3.13345 0.00000 0.00000 0.00037 0.00037 3.13382 D32 -0.00288 -0.00001 0.00000 0.00033 0.00033 -0.00256 D33 0.00004 0.00000 0.00000 -0.00056 -0.00056 -0.00052 D34 -3.13661 0.00000 0.00000 -0.00075 -0.00075 -3.13736 D35 3.13657 0.00000 0.00000 -0.00052 -0.00052 3.13605 D36 -0.00008 0.00000 0.00000 -0.00071 -0.00071 -0.00079 D37 -0.87957 0.00001 0.00000 -0.00058 -0.00058 -0.88015 D38 1.02271 -0.00001 0.00000 -0.00136 -0.00136 1.02135 D39 -2.67900 -0.00003 0.00000 -0.00258 -0.00258 -2.68158 D40 -3.06239 0.00002 0.00000 -0.00045 -0.00045 -3.06284 D41 -1.16011 0.00000 0.00000 -0.00123 -0.00123 -1.16134 D42 1.42136 -0.00002 0.00000 -0.00245 -0.00245 1.41891 D43 1.28848 0.00002 0.00000 0.00081 0.00081 1.28929 D44 -3.09242 0.00001 0.00000 0.00003 0.00003 -3.09240 D45 -0.51095 -0.00001 0.00000 -0.00119 -0.00119 -0.51214 D46 0.87959 0.00001 0.00000 0.00033 0.00033 0.87993 D47 -1.02275 0.00003 0.00000 0.00045 0.00045 -1.02230 D48 2.68297 -0.00002 0.00000 -0.00180 -0.00180 2.68117 D49 3.06222 0.00000 0.00000 -0.00020 -0.00019 3.06203 D50 1.15988 0.00002 0.00000 -0.00008 -0.00008 1.15980 D51 -1.41759 -0.00002 0.00000 -0.00233 -0.00233 -1.41992 D52 -1.28965 0.00001 0.00000 0.00020 0.00020 -1.28945 D53 3.09119 0.00003 0.00000 0.00032 0.00032 3.09151 D54 0.51373 -0.00002 0.00000 -0.00193 -0.00194 0.51179 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005530 0.001800 NO RMS Displacement 0.001133 0.001200 YES Predicted change in Energy=-4.624515D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.923858 -1.439665 -0.014428 2 6 0 0.755467 -0.704516 -0.481534 3 6 0 0.784915 0.752618 -0.398514 4 6 0 1.980701 1.382353 0.146790 5 6 0 3.049203 0.647565 0.539404 6 6 0 3.020209 -0.797796 0.456543 7 1 0 1.884294 -2.527122 -0.075596 8 1 0 1.984892 2.470410 0.209887 9 1 0 3.952090 1.115826 0.930058 10 1 0 3.903044 -1.343299 0.788371 11 6 0 -0.362918 1.473042 -0.626473 12 1 0 -0.442168 2.512163 -0.328094 13 1 0 -1.112488 1.208502 -1.366275 14 6 0 -0.420048 -1.347687 -0.786292 15 1 0 -0.541642 -2.409694 -0.605856 16 1 0 -1.156202 -0.972273 -1.490779 17 16 0 -1.622466 0.004170 0.740761 18 8 0 -1.143054 -0.082321 2.078757 19 8 0 -2.971089 0.057425 0.281343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457316 0.000000 3 C 2.500163 1.459794 0.000000 4 C 2.827191 2.500203 1.457336 0.000000 5 C 2.435089 2.851607 2.453106 1.354900 0.000000 6 C 1.354915 2.453110 2.851569 2.435072 1.448025 7 H 1.089894 2.181955 3.474133 3.916982 3.437132 8 H 3.916979 3.474148 2.181951 1.089893 2.136376 9 H 3.396514 3.940132 3.453697 2.137971 1.089534 10 H 2.137978 3.453686 3.940088 3.396500 2.180498 11 C 3.753373 2.452254 1.374226 2.469558 3.699088 12 H 4.616645 3.435825 2.146320 2.715195 4.052030 13 H 4.249668 2.816320 2.178194 3.447812 4.611500 14 C 2.469439 1.374184 2.452262 3.753313 4.215946 15 H 2.714671 2.146061 3.435544 4.616093 4.853104 16 H 3.447439 2.178244 2.817130 4.250419 4.942767 17 S 3.902741 2.766009 2.766515 3.903205 4.720063 18 O 3.953448 3.247552 3.248239 3.954189 4.525191 19 O 5.127306 3.879401 3.879827 5.127745 6.054649 6 7 8 9 10 6 C 0.000000 7 H 2.136362 0.000000 8 H 3.437135 5.006690 0.000000 9 H 2.180497 4.307922 2.494677 0.000000 10 H 1.089533 2.494640 4.307938 2.463691 0.000000 11 C 4.216062 4.621119 2.684484 4.601053 5.303961 12 H 4.853817 5.556129 2.486320 4.779353 5.915400 13 H 4.942376 4.959984 3.697359 5.561626 6.025758 14 C 3.698971 2.684426 4.621036 5.303805 4.600947 15 H 4.051381 2.485987 5.555558 5.914554 4.778735 16 H 4.611390 3.696608 4.960927 6.026214 5.561309 17 S 4.719996 4.401277 4.401954 5.687468 5.687636 18 O 4.525068 4.447822 4.448950 5.358690 5.358942 19 O 6.054564 5.511989 5.512654 7.033595 7.033691 11 12 13 14 15 11 C 0.000000 12 H 1.084013 0.000000 13 H 1.085883 1.796296 0.000000 14 C 2.825831 3.887014 2.711081 0.000000 15 H 3.886902 4.930692 3.741049 1.084067 0.000000 16 H 2.712174 3.742054 2.184763 1.085892 1.796372 17 S 2.369256 2.970788 2.479938 2.367534 2.967878 18 O 3.216526 3.607703 3.679049 3.214404 3.603541 19 O 3.103330 3.576673 2.737521 3.101934 3.574354 16 17 18 19 16 H 0.000000 17 S 2.480042 0.000000 18 O 3.678827 1.423921 0.000000 19 O 2.737609 1.425722 2.567477 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 1.801395 -1.413665 -0.060020 2 6 0 0.656068 -0.729198 -0.646109 3 6 0 0.656523 0.730595 -0.645024 4 6 0 1.802058 1.413524 -0.057500 5 6 0 2.852825 0.723255 0.447646 6 6 0 2.852625 -0.724769 0.446075 7 1 0 1.783458 -2.503411 -0.061227 8 1 0 1.784568 2.503277 -0.056787 9 1 0 3.719326 1.230509 0.870675 10 1 0 3.719317 -1.233180 0.867317 11 6 0 -0.484401 1.414200 -0.990676 12 1 0 -0.600421 2.466662 -0.758412 13 1 0 -1.177357 1.093737 -1.762853 14 6 0 -0.485466 -1.411631 -0.991895 15 1 0 -0.602144 -2.464030 -0.759426 16 1 0 -1.177663 -1.091025 -1.764706 17 16 0 -1.810823 -0.000247 0.370691 18 8 0 -1.422628 -0.001955 1.740674 19 8 0 -3.125583 0.000397 -0.180752 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0048265 0.7010300 0.6546409 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 337.7031880620 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001317 0.000036 0.000124 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400198680740E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 0.000024872 0.000000425 0.000013343 2 6 0.000036501 0.000004462 0.000045221 3 6 -0.000089884 0.000077525 -0.000039762 4 6 0.000006855 0.000004385 -0.000002678 5 6 -0.000011565 -0.000004542 -0.000000544 6 6 -0.000013763 0.000001592 -0.000008784 7 1 -0.000000883 0.000002560 -0.000002773 8 1 -0.000002121 -0.000002397 0.000003917 9 1 0.000004258 -0.000001305 -0.000011710 10 1 -0.000003788 0.000001525 0.000009199 11 6 0.000074010 0.000089435 -0.000016575 12 1 -0.000002833 -0.000009710 0.000031065 13 1 0.000019231 -0.000037310 0.000020863 14 6 -0.000034868 -0.000203564 -0.000043141 15 1 -0.000004266 -0.000009488 -0.000019275 16 1 0.000009877 0.000063611 0.000044032 17 16 -0.000041246 0.000022100 -0.000008628 18 8 0.000026920 0.000001727 -0.000006698 19 8 0.000002691 -0.000001030 -0.000007073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203564 RMS 0.000040142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094440 RMS 0.000021349 Search for a saddle point. Step number 27 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 13 14 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03773 0.00491 0.00654 0.00709 0.01121 Eigenvalues --- 0.01227 0.01393 0.01804 0.01890 0.02103 Eigenvalues --- 0.02395 0.02691 0.02770 0.02851 0.03035 Eigenvalues --- 0.03548 0.03764 0.03933 0.04405 0.04675 Eigenvalues --- 0.05080 0.05648 0.06054 0.07129 0.10110 Eigenvalues --- 0.10910 0.11054 0.11290 0.11675 0.12086 Eigenvalues --- 0.15095 0.15480 0.16315 0.25599 0.25738 Eigenvalues --- 0.26321 0.26344 0.26999 0.27433 0.27731 Eigenvalues --- 0.28135 0.33662 0.39761 0.44579 0.49075 Eigenvalues --- 0.49390 0.51423 0.53430 0.53619 0.55252 Eigenvalues --- 0.72872 Eigenvectors required to have negative eigenvalues: R15 R18 D24 D27 D17 1 -0.59165 -0.48651 -0.28527 -0.23667 0.22632 D14 A24 D45 A31 D18 1 0.18070 0.14505 -0.14206 0.11527 0.09539 RFO step: Lambda0=5.306598183D-08 Lambda=-5.35766994D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047162 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75393 0.00001 0.00000 -0.00003 -0.00003 2.75390 R2 2.56042 -0.00002 0.00000 -0.00001 -0.00001 2.56041 R3 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R4 2.75861 0.00009 0.00000 0.00013 0.00013 2.75874 R5 2.59683 0.00008 0.00000 0.00018 0.00018 2.59701 R6 2.75397 0.00000 0.00000 -0.00005 -0.00005 2.75391 R7 2.59691 -0.00006 0.00000 0.00005 0.00005 2.59696 R8 2.56039 -0.00001 0.00000 0.00001 0.00001 2.56040 R9 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.73637 -0.00001 0.00000 -0.00008 -0.00008 2.73629 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04849 0.00000 0.00000 -0.00005 -0.00005 2.04844 R14 2.05202 -0.00002 0.00000 0.00003 0.00003 2.05205 R15 4.47725 0.00001 0.00000 -0.00194 -0.00194 4.47531 R16 2.04859 0.00001 0.00000 -0.00011 -0.00011 2.04848 R17 2.05204 -0.00001 0.00000 0.00002 0.00002 2.05206 R18 4.47399 0.00003 0.00000 0.00027 0.00027 4.47426 R19 2.69082 0.00000 0.00000 0.00003 0.00003 2.69085 R20 2.69422 0.00000 0.00000 0.00000 0.00000 2.69423 A1 2.11903 0.00000 0.00000 0.00004 0.00004 2.11907 A2 2.04455 0.00000 0.00000 -0.00003 -0.00003 2.04452 A3 2.11947 0.00000 0.00000 0.00000 0.00000 2.11947 A4 2.05910 -0.00001 0.00000 -0.00003 -0.00003 2.05908 A5 2.11860 0.00000 0.00000 -0.00015 -0.00015 2.11845 A6 2.09100 0.00001 0.00000 0.00020 0.00020 2.09120 A7 2.05913 -0.00002 0.00000 -0.00005 -0.00005 2.05909 A8 2.09094 0.00005 0.00000 0.00021 0.00021 2.09114 A9 2.11869 -0.00003 0.00000 -0.00019 -0.00019 2.11850 A10 2.11902 0.00000 0.00000 0.00005 0.00005 2.11906 A11 2.04452 0.00000 0.00000 -0.00001 -0.00001 2.04451 A12 2.11952 0.00000 0.00000 -0.00003 -0.00003 2.11948 A13 2.10476 0.00001 0.00000 0.00000 0.00000 2.10476 A14 2.12274 -0.00001 0.00000 0.00000 0.00000 2.12274 A15 2.05567 -0.00001 0.00000 0.00001 0.00001 2.05568 A16 2.10477 0.00001 0.00000 0.00000 0.00000 2.10476 A17 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A18 2.05568 -0.00001 0.00000 0.00000 0.00000 2.05568 A19 2.11523 0.00001 0.00000 0.00016 0.00016 2.11539 A20 2.16744 -0.00002 0.00000 -0.00072 -0.00072 2.16671 A21 1.59410 -0.00002 0.00000 0.00015 0.00015 1.59425 A22 1.95044 0.00002 0.00000 0.00049 0.00049 1.95093 A23 1.97859 0.00001 0.00000 -0.00027 -0.00027 1.97833 A24 1.44562 -0.00002 0.00000 0.00015 0.00015 1.44576 A25 2.11478 0.00004 0.00000 0.00047 0.00047 2.11525 A26 2.16758 -0.00004 0.00000 -0.00090 -0.00090 2.16668 A27 1.59496 -0.00005 0.00000 -0.00051 -0.00051 1.59445 A28 1.95048 0.00002 0.00000 0.00057 0.00057 1.95105 A29 1.97693 0.00004 0.00000 0.00082 0.00082 1.97775 A30 1.44722 -0.00002 0.00000 -0.00094 -0.00094 1.44629 A31 1.27844 0.00006 0.00000 0.00060 0.00060 1.27905 A32 1.98332 -0.00003 0.00000 -0.00077 -0.00077 1.98255 A33 1.86896 0.00000 0.00000 0.00036 0.00036 1.86932 A34 1.98275 -0.00003 0.00000 -0.00027 -0.00027 1.98248 A35 1.86910 -0.00001 0.00000 0.00023 0.00023 1.86933 A36 2.24406 0.00003 0.00000 0.00009 0.00009 2.24414 D1 -0.02511 0.00000 0.00000 -0.00010 -0.00010 -0.02521 D2 -2.98423 0.00000 0.00000 -0.00029 -0.00029 -2.98452 D3 3.13369 0.00000 0.00000 -0.00011 -0.00011 3.13357 D4 0.17457 0.00000 0.00000 -0.00030 -0.00030 0.17427 D5 0.02620 0.00000 0.00000 -0.00019 -0.00019 0.02601 D6 -3.12033 0.00000 0.00000 -0.00030 -0.00030 -3.12063 D7 -3.13333 0.00000 0.00000 -0.00018 -0.00018 -3.13351 D8 0.00332 0.00000 0.00000 -0.00029 -0.00029 0.00303 D9 -0.00037 0.00000 0.00000 0.00026 0.00026 -0.00011 D10 -2.96286 0.00000 0.00000 0.00048 0.00048 -2.96238 D11 2.96174 0.00000 0.00000 0.00040 0.00040 2.96214 D12 -0.00075 0.00001 0.00000 0.00062 0.00062 -0.00013 D13 0.09493 0.00000 0.00000 -0.00042 -0.00042 0.09451 D14 -2.68308 -0.00004 0.00000 -0.00102 -0.00102 -2.68409 D15 2.16235 0.00002 0.00000 0.00040 0.00040 2.16275 D16 -2.86091 0.00000 0.00000 -0.00058 -0.00058 -2.86149 D17 0.64427 -0.00004 0.00000 -0.00118 -0.00118 0.64309 D18 -0.79350 0.00002 0.00000 0.00024 0.00024 -0.79326 D19 0.02540 0.00000 0.00000 -0.00012 -0.00012 0.02528 D20 -3.13330 0.00000 0.00000 -0.00013 -0.00013 -3.13343 D21 2.98490 0.00000 0.00000 -0.00030 -0.00030 2.98460 D22 -0.17380 0.00000 0.00000 -0.00031 -0.00031 -0.17411 D23 2.86268 -0.00003 0.00000 -0.00066 -0.00066 2.86202 D24 -0.64157 0.00001 0.00000 -0.00082 -0.00082 -0.64239 D25 0.79367 -0.00002 0.00000 -0.00049 -0.00049 0.79318 D26 -0.09355 -0.00002 0.00000 -0.00045 -0.00045 -0.09400 D27 2.68538 0.00002 0.00000 -0.00061 -0.00061 2.68477 D28 -2.16256 -0.00002 0.00000 -0.00029 -0.00029 -2.16285 D29 -0.02562 0.00000 0.00000 -0.00018 -0.00018 -0.02579 D30 3.12119 -0.00001 0.00000 -0.00026 -0.00026 3.12094 D31 3.13382 0.00000 0.00000 -0.00017 -0.00017 3.13365 D32 -0.00256 0.00000 0.00000 -0.00024 -0.00024 -0.00280 D33 -0.00052 0.00000 0.00000 0.00034 0.00034 -0.00018 D34 -3.13736 0.00000 0.00000 0.00045 0.00045 -3.13691 D35 3.13605 0.00001 0.00000 0.00042 0.00042 3.13647 D36 -0.00079 0.00001 0.00000 0.00052 0.00052 -0.00027 D37 -0.88015 0.00001 0.00000 0.00038 0.00038 -0.87977 D38 1.02135 0.00001 0.00000 0.00043 0.00043 1.02178 D39 -2.68158 0.00000 0.00000 0.00007 0.00007 -2.68150 D40 -3.06284 0.00001 0.00000 0.00021 0.00021 -3.06264 D41 -1.16134 0.00000 0.00000 0.00025 0.00025 -1.16109 D42 1.41891 0.00000 0.00000 -0.00010 -0.00010 1.41881 D43 1.28929 -0.00001 0.00000 -0.00038 -0.00038 1.28891 D44 -3.09240 -0.00001 0.00000 -0.00033 -0.00033 -3.09273 D45 -0.51214 -0.00001 0.00000 -0.00069 -0.00069 -0.51283 D46 0.87993 -0.00003 0.00000 -0.00023 -0.00023 0.87970 D47 -1.02230 -0.00002 0.00000 0.00035 0.00035 -1.02195 D48 2.68117 -0.00002 0.00000 0.00025 0.00025 2.68142 D49 3.06203 0.00000 0.00000 0.00030 0.00030 3.06233 D50 1.15980 0.00001 0.00000 0.00089 0.00089 1.16069 D51 -1.41992 0.00001 0.00000 0.00079 0.00079 -1.41913 D52 -1.28945 0.00001 0.00000 0.00056 0.00056 -1.28889 D53 3.09151 0.00002 0.00000 0.00114 0.00114 3.09265 D54 0.51179 0.00002 0.00000 0.00104 0.00104 0.51283 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002142 0.001800 NO RMS Displacement 0.000472 0.001200 YES Predicted change in Energy=-2.413572D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.923802 -1.439714 -0.014224 2 6 0 0.755384 -0.704700 -0.481435 3 6 0 0.784721 0.752505 -0.398430 4 6 0 1.980558 1.382276 0.146648 5 6 0 3.049144 0.647572 0.539205 6 6 0 3.020117 -0.797765 0.456711 7 1 0 1.884276 -2.527177 -0.075279 8 1 0 1.984751 2.470340 0.209631 9 1 0 3.952151 1.115928 0.929470 10 1 0 3.902859 -1.343219 0.788872 11 6 0 -0.363152 1.473069 -0.625891 12 1 0 -0.442553 2.511993 -0.326961 13 1 0 -1.112282 1.208410 -1.366115 14 6 0 -0.419974 -1.348245 -0.786445 15 1 0 -0.541613 -2.410296 -0.606659 16 1 0 -1.155998 -0.971764 -1.490514 17 16 0 -1.622262 0.004422 0.740214 18 8 0 -1.142303 -0.081573 2.078064 19 8 0 -2.971029 0.057639 0.281211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457303 0.000000 3 C 2.500188 1.459863 0.000000 4 C 2.827141 2.500202 1.457308 0.000000 5 C 2.435044 2.851610 2.453116 1.354905 0.000000 6 C 1.354912 2.453120 2.851596 2.435036 1.447980 7 H 1.089893 2.181922 3.474157 3.916931 3.437083 8 H 3.916931 3.474161 2.181917 1.089893 2.136360 9 H 3.396478 3.940135 3.453694 2.137973 1.089535 10 H 2.137976 3.453692 3.940118 3.396471 2.180462 11 C 3.753477 2.452482 1.374250 2.469420 3.699007 12 H 4.616647 3.435991 2.146417 2.715149 4.051945 13 H 4.249467 2.816172 2.177816 3.447367 4.611100 14 C 2.469408 1.374281 2.452550 3.753527 4.216090 15 H 2.715010 2.146378 3.435962 4.616538 4.853565 16 H 3.447256 2.177831 2.816407 4.249682 4.942189 17 S 3.902470 2.765588 2.765810 3.902706 4.719754 18 O 3.952621 3.246619 3.246865 3.952908 4.524154 19 O 5.127252 3.879296 3.879486 5.127474 6.054508 6 7 8 9 10 6 C 0.000000 7 H 2.136356 0.000000 8 H 3.437084 5.006641 0.000000 9 H 2.180461 4.307882 2.494647 0.000000 10 H 1.089534 2.494632 4.307888 2.463657 0.000000 11 C 4.216067 4.621263 2.684267 4.600927 5.303949 12 H 4.853733 5.556142 2.486255 4.779229 5.915264 13 H 4.942079 4.959862 3.696897 5.561181 6.025480 14 C 3.699013 2.684252 4.621305 5.303960 4.600928 15 H 4.051781 2.486154 5.556028 5.915054 4.779068 16 H 4.611063 3.696684 4.960129 6.025610 5.561081 17 S 4.719699 4.401117 4.401455 5.687296 5.687307 18 O 4.524098 4.447252 4.447670 5.357867 5.357931 19 O 6.054449 5.512018 5.512350 7.033537 7.033524 11 12 13 14 15 11 C 0.000000 12 H 1.083987 0.000000 13 H 1.085896 1.796583 0.000000 14 C 2.826450 3.887554 2.711418 0.000000 15 H 3.887510 4.931225 3.741319 1.084007 0.000000 16 H 2.711713 3.741581 2.184158 1.085902 1.796676 17 S 2.368232 2.969594 2.479171 2.367677 2.968624 18 O 3.214865 3.605604 3.677951 3.214285 3.604374 19 O 3.102789 3.575881 2.737316 3.102302 3.575063 16 17 18 19 16 H 0.000000 17 S 2.479211 0.000000 18 O 3.677958 1.423937 0.000000 19 O 2.737337 1.425724 2.567547 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 1.801404 -1.413606 -0.059233 2 6 0 0.655905 -0.729699 -0.645606 3 6 0 0.656096 0.730164 -0.645289 4 6 0 1.801708 1.413535 -0.058498 5 6 0 2.852706 0.723715 0.446792 6 6 0 2.852599 -0.724265 0.446318 7 1 0 1.783612 -2.503354 -0.059768 8 1 0 1.784112 2.503286 -0.058450 9 1 0 3.719357 1.231351 0.869057 10 1 0 3.719287 -1.232305 0.868019 11 6 0 -0.485025 1.413639 -0.990640 12 1 0 -0.601308 2.466039 -0.758344 13 1 0 -1.177588 1.092578 -1.762940 14 6 0 -0.485427 -1.412811 -0.991103 15 1 0 -0.601961 -2.465186 -0.758729 16 1 0 -1.177683 -1.091580 -1.763614 17 16 0 -1.810595 -0.000086 0.370525 18 8 0 -1.421659 -0.000559 1.740316 19 8 0 -3.125605 0.000122 -0.180326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051566 0.7011830 0.6547041 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 337.7154223739 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000297 -0.000056 -0.000035 Ang= 0.03 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) = 0.400176737151E-02 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 0.000009906 -0.000002593 -0.000004444 2 6 0.000027096 0.000000494 0.000026003 3 6 0.000009370 -0.000011375 0.000015154 4 6 0.000004830 0.000007226 -0.000006404 5 6 0.000002477 0.000001412 0.000002499 6 6 -0.000000407 -0.000004239 -0.000000261 7 1 -0.000001096 -0.000000081 0.000001281 8 1 -0.000000852 -0.000000102 0.000002595 9 1 0.000001947 0.000000354 -0.000004678 10 1 -0.000000826 -0.000000193 0.000002312 11 6 -0.000012052 -0.000010833 -0.000035813 12 1 -0.000000309 -0.000004329 0.000015576 13 1 -0.000006053 0.000016650 -0.000007010 14 6 -0.000005335 0.000010963 -0.000018684 15 1 -0.000000546 0.000002735 -0.000004055 16 1 -0.000009708 -0.000013008 -0.000003022 17 16 -0.000024965 0.000008224 0.000021442 18 8 0.000004256 -0.000000742 -0.000001848 19 8 0.000002267 -0.000000560 -0.000000641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035813 RMS 0.000010527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025799 RMS 0.000005647 Search for a saddle point. Step number 28 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 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03768 0.00254 0.00666 0.00701 0.01158 Eigenvalues --- 0.01249 0.01452 0.01783 0.01909 0.02095 Eigenvalues --- 0.02363 0.02697 0.02769 0.02887 0.03021 Eigenvalues --- 0.03585 0.03701 0.03803 0.04604 0.04877 Eigenvalues --- 0.05079 0.05666 0.06055 0.07140 0.10088 Eigenvalues --- 0.10910 0.11052 0.11287 0.11695 0.12138 Eigenvalues --- 0.15095 0.15486 0.16318 0.25605 0.25748 Eigenvalues --- 0.26322 0.26348 0.27004 0.27439 0.27732 Eigenvalues --- 0.28135 0.33773 0.39837 0.44840 0.49031 Eigenvalues --- 0.49389 0.51428 0.53437 0.53648 0.55481 Eigenvalues --- 0.72901 Eigenvectors required to have negative eigenvalues: R15 R18 D24 D27 D17 1 -0.59341 -0.46982 -0.29389 -0.24798 0.23315 D14 A24 D45 A31 D18 1 0.18793 0.15230 -0.12948 0.10945 0.09767 RFO step: Lambda0=9.960204675D-10 Lambda=-1.06822485D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054201 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75390 0.00001 0.00000 0.00002 0.00002 2.75392 R2 2.56041 0.00000 0.00000 0.00001 0.00001 2.56043 R3 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R4 2.75874 -0.00001 0.00000 -0.00008 -0.00008 2.75866 R5 2.59701 0.00003 0.00000 -0.00001 -0.00001 2.59701 R6 2.75391 0.00001 0.00000 -0.00003 -0.00003 2.75388 R7 2.59696 0.00002 0.00000 0.00018 0.00018 2.59713 R8 2.56040 0.00000 0.00000 0.00004 0.00004 2.56044 R9 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.73629 0.00000 0.00000 0.00003 0.00003 2.73632 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04844 0.00000 0.00000 0.00006 0.00006 2.04850 R14 2.05205 0.00000 0.00000 0.00001 0.00001 2.05205 R15 4.47531 0.00001 0.00000 -0.00147 -0.00147 4.47384 R16 2.04848 0.00000 0.00000 -0.00002 -0.00002 2.04845 R17 2.05206 0.00000 0.00000 -0.00003 -0.00003 2.05202 R18 4.47426 0.00002 0.00000 0.00172 0.00172 4.47598 R19 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 R20 2.69423 0.00000 0.00000 -0.00003 -0.00003 2.69420 A1 2.11907 0.00000 0.00000 -0.00006 -0.00006 2.11901 A2 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A3 2.11947 0.00000 0.00000 0.00005 0.00005 2.11952 A4 2.05908 0.00000 0.00000 0.00005 0.00005 2.05913 A5 2.11845 0.00001 0.00000 0.00019 0.00019 2.11864 A6 2.09120 -0.00001 0.00000 -0.00019 -0.00019 2.09101 A7 2.05909 0.00000 0.00000 0.00002 0.00002 2.05911 A8 2.09114 0.00000 0.00000 -0.00010 -0.00010 2.09104 A9 2.11850 0.00000 0.00000 0.00009 0.00009 2.11859 A10 2.11906 0.00000 0.00000 -0.00004 -0.00004 2.11903 A11 2.04451 0.00000 0.00000 0.00003 0.00003 2.04453 A12 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A13 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A15 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A16 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A17 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A18 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 A19 2.11539 -0.00001 0.00000 -0.00031 -0.00031 2.11508 A20 2.16671 0.00001 0.00000 0.00015 0.00015 2.16687 A21 1.59425 0.00001 0.00000 0.00041 0.00041 1.59465 A22 1.95093 0.00000 0.00000 -0.00003 -0.00003 1.95090 A23 1.97833 -0.00001 0.00000 -0.00076 -0.00076 1.97757 A24 1.44576 0.00000 0.00000 0.00096 0.00096 1.44672 A25 2.11525 -0.00001 0.00000 -0.00001 -0.00001 2.11525 A26 2.16668 0.00001 0.00000 0.00044 0.00044 2.16712 A27 1.59445 0.00001 0.00000 -0.00036 -0.00036 1.59410 A28 1.95105 -0.00001 0.00000 -0.00028 -0.00028 1.95077 A29 1.97775 0.00000 0.00000 0.00042 0.00042 1.97817 A30 1.44629 0.00000 0.00000 -0.00039 -0.00039 1.44590 A31 1.27905 -0.00001 0.00000 -0.00022 -0.00022 1.27882 A32 1.98255 0.00000 0.00000 -0.00081 -0.00081 1.98174 A33 1.86932 0.00000 0.00000 0.00072 0.00072 1.87004 A34 1.98248 0.00000 0.00000 0.00028 0.00028 1.98275 A35 1.86933 0.00000 0.00000 0.00002 0.00002 1.86935 A36 2.24414 0.00000 0.00000 -0.00004 -0.00004 2.24410 D1 -0.02521 0.00000 0.00000 -0.00033 -0.00033 -0.02554 D2 -2.98452 0.00000 0.00000 -0.00065 -0.00065 -2.98517 D3 3.13357 0.00000 0.00000 -0.00039 -0.00039 3.13318 D4 0.17427 0.00000 0.00000 -0.00072 -0.00072 0.17354 D5 0.02601 0.00000 0.00000 -0.00003 -0.00003 0.02597 D6 -3.12063 0.00000 0.00000 -0.00008 -0.00008 -3.12071 D7 -3.13351 0.00000 0.00000 0.00004 0.00004 -3.13348 D8 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00302 D9 -0.00011 0.00000 0.00000 0.00038 0.00038 0.00027 D10 -2.96238 0.00000 0.00000 0.00033 0.00033 -2.96205 D11 2.96214 0.00000 0.00000 0.00074 0.00074 2.96289 D12 -0.00013 0.00000 0.00000 0.00069 0.00069 0.00057 D13 0.09451 0.00000 0.00000 -0.00018 -0.00018 0.09434 D14 -2.68409 0.00000 0.00000 -0.00066 -0.00066 -2.68475 D15 2.16275 0.00000 0.00000 0.00008 0.00008 2.16283 D16 -2.86149 0.00000 0.00000 -0.00053 -0.00053 -2.86203 D17 0.64309 0.00000 0.00000 -0.00101 -0.00101 0.64207 D18 -0.79326 0.00000 0.00000 -0.00027 -0.00027 -0.79354 D19 0.02528 0.00000 0.00000 -0.00008 -0.00008 0.02520 D20 -3.13343 0.00000 0.00000 -0.00018 -0.00018 -3.13361 D21 2.98460 0.00000 0.00000 -0.00005 -0.00005 2.98455 D22 -0.17411 0.00000 0.00000 -0.00015 -0.00015 -0.17427 D23 2.86202 -0.00001 0.00000 -0.00061 -0.00061 2.86142 D24 -0.64239 -0.00001 0.00000 -0.00128 -0.00128 -0.64367 D25 0.79318 0.00000 0.00000 0.00015 0.00015 0.79333 D26 -0.09400 -0.00001 0.00000 -0.00065 -0.00065 -0.09465 D27 2.68477 -0.00001 0.00000 -0.00132 -0.00132 2.68345 D28 -2.16285 0.00000 0.00000 0.00011 0.00011 -2.16273 D29 -0.02579 0.00000 0.00000 -0.00029 -0.00029 -0.02608 D30 3.12094 0.00000 0.00000 -0.00040 -0.00040 3.12054 D31 3.13365 0.00000 0.00000 -0.00018 -0.00018 3.13347 D32 -0.00280 0.00000 0.00000 -0.00029 -0.00029 -0.00309 D33 -0.00018 0.00000 0.00000 0.00035 0.00035 0.00017 D34 -3.13691 0.00000 0.00000 0.00039 0.00039 -3.13652 D35 3.13647 0.00000 0.00000 0.00046 0.00046 3.13692 D36 -0.00027 0.00000 0.00000 0.00050 0.00050 0.00023 D37 -0.87977 0.00000 0.00000 -0.00012 -0.00012 -0.87988 D38 1.02178 -0.00001 0.00000 0.00024 0.00024 1.02202 D39 -2.68150 0.00000 0.00000 0.00009 0.00009 -2.68141 D40 -3.06264 0.00001 0.00000 0.00027 0.00027 -3.06237 D41 -1.16109 0.00000 0.00000 0.00063 0.00063 -1.16046 D42 1.41881 0.00000 0.00000 0.00048 0.00048 1.41929 D43 1.28891 0.00001 0.00000 -0.00007 -0.00007 1.28884 D44 -3.09273 0.00000 0.00000 0.00029 0.00029 -3.09244 D45 -0.51283 0.00001 0.00000 0.00013 0.00014 -0.51269 D46 0.87970 0.00001 0.00000 0.00039 0.00039 0.88009 D47 -1.02195 0.00001 0.00000 0.00141 0.00141 -1.02054 D48 2.68142 0.00000 0.00000 0.00110 0.00110 2.68252 D49 3.06233 0.00000 0.00000 0.00033 0.00033 3.06266 D50 1.16069 0.00000 0.00000 0.00135 0.00135 1.16203 D51 -1.41913 0.00000 0.00000 0.00104 0.00104 -1.41810 D52 -1.28889 0.00000 0.00000 -0.00012 -0.00012 -1.28901 D53 3.09265 0.00000 0.00000 0.00090 0.00090 3.09355 D54 0.51283 -0.00001 0.00000 0.00059 0.00059 0.51342 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002947 0.001800 NO RMS Displacement 0.000542 0.001200 YES Predicted change in Energy=-5.290474D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.923872 -1.439871 -0.013967 2 6 0 0.755507 -0.704882 -0.481375 3 6 0 0.784668 0.752279 -0.398268 4 6 0 1.980481 1.382185 0.146661 5 6 0 3.049196 0.647554 0.539082 6 6 0 3.020161 -0.797818 0.456907 7 1 0 1.884282 -2.527343 -0.074770 8 1 0 1.984617 2.470253 0.209565 9 1 0 3.952344 1.116005 0.928902 10 1 0 3.902861 -1.343202 0.789294 11 6 0 -0.363471 1.472640 -0.625590 12 1 0 -0.442964 2.511390 -0.325968 13 1 0 -1.112158 1.208611 -1.366491 14 6 0 -0.419733 -1.348282 -0.787126 15 1 0 -0.541398 -2.410424 -0.607972 16 1 0 -1.155996 -0.971599 -1.490811 17 16 0 -1.622410 0.004840 0.740238 18 8 0 -1.141879 -0.080013 2.077957 19 8 0 -2.971384 0.057379 0.281806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457311 0.000000 3 C 2.500199 1.459820 0.000000 4 C 2.827191 2.500168 1.457292 0.000000 5 C 2.435069 2.851565 2.453096 1.354927 0.000000 6 C 1.354919 2.453094 2.851588 2.435077 1.447997 7 H 1.089890 2.181931 3.474151 3.916976 3.437123 8 H 3.916980 3.474132 2.181920 1.089893 2.136386 9 H 3.396499 3.940086 3.453672 2.137989 1.089533 10 H 2.137983 3.453678 3.940110 3.396506 2.180472 11 C 3.753498 2.452450 1.374343 2.469548 3.699125 12 H 4.616463 3.435825 2.146342 2.715064 4.051837 13 H 4.249854 2.816568 2.177991 3.447343 4.611167 14 C 2.469544 1.374277 2.452376 3.753457 4.216119 15 H 2.715211 2.146360 3.435858 4.616626 4.853795 16 H 3.447599 2.178060 2.816307 4.249601 4.942243 17 S 3.902836 2.765960 2.765662 3.902594 4.719899 18 O 3.952745 3.246647 3.245918 3.951843 4.523561 19 O 5.127648 3.879846 3.879860 5.127801 6.054905 6 7 8 9 10 6 C 0.000000 7 H 2.136389 0.000000 8 H 3.437124 5.006684 0.000000 9 H 2.180473 4.307926 2.494672 0.000000 10 H 1.089534 2.494686 4.307921 2.463663 0.000000 11 C 4.216129 4.621219 2.684442 4.601075 5.304003 12 H 4.853554 5.555899 2.486290 4.779178 5.915056 13 H 4.942327 4.960297 3.696716 5.561168 6.025742 14 C 3.699122 2.684423 4.621201 5.304010 4.601081 15 H 4.052057 2.486342 5.556089 5.915353 4.779410 16 H 4.611301 3.697135 4.959947 6.025632 5.561386 17 S 4.719958 4.401486 4.401195 5.687545 5.687552 18 O 4.523895 4.447619 4.446316 5.357415 5.357770 19 O 6.054802 5.512298 5.512633 7.034020 7.033805 11 12 13 14 15 11 C 0.000000 12 H 1.084017 0.000000 13 H 1.085899 1.796592 0.000000 14 C 2.826103 3.887193 2.711607 0.000000 15 H 3.887179 4.930869 3.741461 1.083995 0.000000 16 H 2.711275 3.741188 2.184191 1.085885 1.796484 17 S 2.367456 2.968279 2.479461 2.368588 2.969808 18 O 3.213381 3.603153 3.677724 3.215385 3.606329 19 O 3.102828 3.575537 2.738419 3.103130 3.575834 16 17 18 19 16 H 0.000000 17 S 2.479628 0.000000 18 O 3.678482 1.423939 0.000000 19 O 2.737992 1.425711 2.567513 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 1.801696 -1.413641 -0.057569 2 6 0 0.656157 -0.730544 -0.644828 3 6 0 0.655942 0.729276 -0.645914 4 6 0 1.801435 1.413549 -0.059984 5 6 0 2.852678 0.724476 0.445878 6 6 0 2.852764 -0.723521 0.447205 7 1 0 1.783990 -2.503386 -0.056742 8 1 0 1.783621 2.503296 -0.061134 9 1 0 3.719422 1.232747 0.867180 10 1 0 3.719473 -1.230914 0.869640 11 6 0 -0.485557 1.412024 -0.991827 12 1 0 -0.602137 2.464506 -0.759915 13 1 0 -1.177595 1.090664 -1.764477 14 6 0 -0.484906 -1.414079 -0.990360 15 1 0 -0.601259 -2.466362 -0.757536 16 1 0 -1.177482 -1.093527 -1.762844 17 16 0 -1.810729 0.000323 0.370475 18 8 0 -1.421227 0.002454 1.740105 19 8 0 -3.125975 -0.000882 -0.179776 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052959 0.7011438 0.6546752 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 337.7135994971 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000584 -0.000015 -0.000054 Ang= 0.07 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) = 0.400179828813E-02 A.U. after 12 cycles NFock= 11 Conv=0.27D-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 -0.000000436 0.000006137 -0.000002162 2 6 -0.000031797 -0.000009149 -0.000031003 3 6 -0.000016968 0.000020715 0.000015087 4 6 0.000006832 -0.000005148 0.000000834 5 6 -0.000009943 -0.000003116 -0.000008077 6 6 -0.000008393 0.000005585 -0.000002725 7 1 0.000001617 0.000001191 -0.000001285 8 1 -0.000000071 -0.000001866 0.000002398 9 1 -0.000002214 -0.000000515 0.000003180 10 1 -0.000000655 0.000000470 -0.000000557 11 6 0.000030334 0.000018994 -0.000007780 12 1 -0.000001800 -0.000000400 -0.000002676 13 1 -0.000001675 -0.000008951 0.000011867 14 6 0.000010788 -0.000020183 0.000024185 15 1 0.000000438 -0.000001745 0.000009959 16 1 0.000013548 0.000007217 0.000003873 17 16 0.000008484 -0.000008761 -0.000010517 18 8 0.000000530 -0.000007114 0.000003588 19 8 0.000001382 0.000006641 -0.000008189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031797 RMS 0.000011006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027761 RMS 0.000006792 Search for a saddle point. Step number 29 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 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03795 0.00585 0.00653 0.00733 0.01159 Eigenvalues --- 0.01268 0.01446 0.01765 0.01900 0.02089 Eigenvalues --- 0.02340 0.02690 0.02769 0.02826 0.03009 Eigenvalues --- 0.03478 0.03632 0.03792 0.04587 0.04890 Eigenvalues --- 0.05080 0.05673 0.06047 0.07151 0.10068 Eigenvalues --- 0.10910 0.11050 0.11286 0.11692 0.12158 Eigenvalues --- 0.15096 0.15489 0.16322 0.25609 0.25754 Eigenvalues --- 0.26323 0.26351 0.27012 0.27443 0.27733 Eigenvalues --- 0.28135 0.33868 0.39875 0.45069 0.49085 Eigenvalues --- 0.49392 0.51438 0.53450 0.53671 0.55725 Eigenvalues --- 0.72926 Eigenvectors required to have negative eigenvalues: R15 R18 D24 D27 D17 1 -0.59536 -0.46913 -0.29175 -0.24360 0.23518 D14 A24 D45 A31 D18 1 0.18661 0.14862 -0.12883 0.11184 0.10235 RFO step: Lambda0=1.121829955D-10 Lambda=-1.15066153D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040214 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75392 -0.00001 0.00000 -0.00001 -0.00001 2.75391 R2 2.56043 -0.00001 0.00000 -0.00001 -0.00001 2.56041 R3 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R4 2.75866 0.00002 0.00000 0.00004 0.00004 2.75870 R5 2.59701 -0.00003 0.00000 0.00003 0.00003 2.59704 R6 2.75388 -0.00001 0.00000 0.00003 0.00003 2.75391 R7 2.59713 -0.00002 0.00000 -0.00009 -0.00009 2.59704 R8 2.56044 -0.00001 0.00000 -0.00003 -0.00003 2.56041 R9 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.73632 -0.00001 0.00000 -0.00002 -0.00002 2.73630 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04850 0.00000 0.00000 -0.00002 -0.00002 2.04847 R14 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05204 R15 4.47384 0.00000 0.00000 0.00107 0.00107 4.47491 R16 2.04845 0.00000 0.00000 0.00002 0.00002 2.04847 R17 2.05202 -0.00001 0.00000 0.00001 0.00001 2.05204 R18 4.47598 -0.00001 0.00000 -0.00120 -0.00120 4.47478 R19 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 R20 2.69420 0.00000 0.00000 0.00001 0.00001 2.69422 A1 2.11901 0.00000 0.00000 0.00003 0.00003 2.11904 A2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A3 2.11952 0.00000 0.00000 -0.00003 -0.00003 2.11949 A4 2.05913 -0.00001 0.00000 -0.00003 -0.00003 2.05910 A5 2.11864 -0.00001 0.00000 -0.00013 -0.00013 2.11851 A6 2.09101 0.00002 0.00000 0.00012 0.00012 2.09114 A7 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A8 2.09104 0.00000 0.00000 0.00009 0.00009 2.09113 A9 2.11859 0.00000 0.00000 -0.00006 -0.00006 2.11852 A10 2.11903 0.00000 0.00000 0.00002 0.00002 2.11904 A11 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 A12 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10476 A14 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A15 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A18 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A19 2.11508 0.00001 0.00000 0.00014 0.00014 2.11522 A20 2.16687 0.00000 0.00000 0.00002 0.00002 2.16689 A21 1.59465 -0.00001 0.00000 -0.00026 -0.00026 1.59439 A22 1.95090 0.00000 0.00000 -0.00001 -0.00001 1.95089 A23 1.97757 0.00001 0.00000 0.00043 0.00043 1.97799 A24 1.44672 -0.00001 0.00000 -0.00061 -0.00061 1.44611 A25 2.11525 0.00001 0.00000 -0.00004 -0.00004 2.11521 A26 2.16712 -0.00002 0.00000 -0.00024 -0.00024 2.16687 A27 1.59410 -0.00001 0.00000 0.00030 0.00030 1.59440 A28 1.95077 0.00001 0.00000 0.00016 0.00016 1.95093 A29 1.97817 0.00000 0.00000 -0.00032 -0.00032 1.97785 A30 1.44590 0.00000 0.00000 0.00031 0.00031 1.44621 A31 1.27882 0.00001 0.00000 0.00016 0.00016 1.27898 A32 1.98174 0.00000 0.00000 0.00062 0.00062 1.98236 A33 1.87004 -0.00001 0.00000 -0.00055 -0.00055 1.86949 A34 1.98275 -0.00001 0.00000 -0.00027 -0.00027 1.98248 A35 1.86935 0.00000 0.00000 0.00001 0.00001 1.86936 A36 2.24410 0.00001 0.00000 0.00005 0.00005 2.24416 D1 -0.02554 0.00000 0.00000 0.00018 0.00018 -0.02536 D2 -2.98517 0.00000 0.00000 0.00036 0.00036 -2.98481 D3 3.13318 0.00000 0.00000 0.00022 0.00022 3.13340 D4 0.17354 0.00000 0.00000 0.00040 0.00040 0.17395 D5 0.02597 0.00000 0.00000 0.00001 0.00001 0.02599 D6 -3.12071 0.00000 0.00000 0.00004 0.00004 -3.12068 D7 -3.13348 0.00000 0.00000 -0.00003 -0.00003 -3.13351 D8 0.00302 0.00000 0.00000 -0.00001 -0.00001 0.00301 D9 0.00027 0.00000 0.00000 -0.00020 -0.00020 0.00007 D10 -2.96205 0.00000 0.00000 -0.00029 -0.00029 -2.96234 D11 2.96289 0.00000 0.00000 -0.00041 -0.00041 2.96247 D12 0.00057 -0.00001 0.00000 -0.00050 -0.00050 0.00006 D13 0.09434 0.00000 0.00000 0.00022 0.00022 0.09456 D14 -2.68475 0.00000 0.00000 0.00062 0.00062 -2.68413 D15 2.16283 0.00000 0.00000 0.00003 0.00003 2.16286 D16 -2.86203 0.00001 0.00000 0.00043 0.00043 -2.86160 D17 0.64207 0.00000 0.00000 0.00082 0.00082 0.64289 D18 -0.79354 0.00001 0.00000 0.00023 0.00023 -0.79330 D19 0.02520 0.00000 0.00000 0.00005 0.00005 0.02525 D20 -3.13361 0.00000 0.00000 0.00012 0.00012 -3.13349 D21 2.98455 0.00000 0.00000 0.00016 0.00016 2.98470 D22 -0.17427 0.00000 0.00000 0.00023 0.00023 -0.17404 D23 2.86142 0.00000 0.00000 0.00025 0.00025 2.86167 D24 -0.64367 0.00001 0.00000 0.00078 0.00078 -0.64289 D25 0.79333 0.00000 0.00000 -0.00014 -0.00014 0.79319 D26 -0.09465 0.00000 0.00000 0.00015 0.00015 -0.09449 D27 2.68345 0.00001 0.00000 0.00068 0.00068 2.68414 D28 -2.16273 0.00000 0.00000 -0.00023 -0.00023 -2.16297 D29 -0.02608 0.00000 0.00000 0.00014 0.00014 -0.02594 D30 3.12054 0.00000 0.00000 0.00019 0.00019 3.12073 D31 3.13347 0.00000 0.00000 0.00007 0.00007 3.13354 D32 -0.00309 0.00000 0.00000 0.00011 0.00011 -0.00298 D33 0.00017 0.00000 0.00000 -0.00018 -0.00018 -0.00001 D34 -3.13652 0.00000 0.00000 -0.00020 -0.00020 -3.13672 D35 3.13692 0.00000 0.00000 -0.00022 -0.00022 3.13670 D36 0.00023 0.00000 0.00000 -0.00024 -0.00024 -0.00001 D37 -0.87988 0.00000 0.00000 0.00013 0.00013 -0.87975 D38 1.02202 0.00000 0.00000 -0.00022 -0.00022 1.02181 D39 -2.68141 0.00000 0.00000 -0.00005 -0.00005 -2.68147 D40 -3.06237 0.00000 0.00000 -0.00003 -0.00003 -3.06240 D41 -1.16046 0.00000 0.00000 -0.00038 -0.00038 -1.16084 D42 1.41929 0.00000 0.00000 -0.00022 -0.00022 1.41907 D43 1.28884 0.00000 0.00000 0.00022 0.00022 1.28906 D44 -3.09244 0.00000 0.00000 -0.00013 -0.00013 -3.09257 D45 -0.51269 0.00000 0.00000 0.00004 0.00004 -0.51266 D46 0.88009 -0.00001 0.00000 -0.00032 -0.00032 0.87977 D47 -1.02054 -0.00001 0.00000 -0.00111 -0.00111 -1.02164 D48 2.68252 -0.00001 0.00000 -0.00087 -0.00087 2.68165 D49 3.06266 0.00000 0.00000 -0.00030 -0.00030 3.06236 D50 1.16203 -0.00001 0.00000 -0.00109 -0.00109 1.16094 D51 -1.41810 -0.00001 0.00000 -0.00085 -0.00085 -1.41895 D52 -1.28901 0.00000 0.00000 -0.00001 -0.00001 -1.28902 D53 3.09355 0.00000 0.00000 -0.00080 -0.00080 3.09275 D54 0.51342 0.00000 0.00000 -0.00057 -0.00057 0.51286 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002355 0.001800 NO RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-5.747777D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.923846 -1.439763 -0.014094 2 6 0 0.755431 -0.704760 -0.481333 3 6 0 0.784703 0.752424 -0.398294 4 6 0 1.980569 1.382255 0.146642 5 6 0 3.049230 0.647579 0.539070 6 6 0 3.020180 -0.797772 0.456742 7 1 0 1.884285 -2.527231 -0.075025 8 1 0 1.984741 2.470319 0.209602 9 1 0 3.952338 1.115976 0.929052 10 1 0 3.902915 -1.343200 0.788965 11 6 0 -0.363248 1.472949 -0.625753 12 1 0 -0.442654 2.511780 -0.326437 13 1 0 -1.112244 1.208662 -1.366236 14 6 0 -0.419897 -1.348268 -0.786596 15 1 0 -0.541521 -2.410341 -0.606946 16 1 0 -1.155967 -0.971829 -1.490624 17 16 0 -1.622450 0.004541 0.740157 18 8 0 -1.142434 -0.081260 2.077999 19 8 0 -2.971226 0.057639 0.281182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457304 0.000000 3 C 2.500189 1.459842 0.000000 4 C 2.827162 2.500190 1.457305 0.000000 5 C 2.435052 2.851589 2.453106 1.354911 0.000000 6 C 1.354912 2.453105 2.851588 2.435051 1.447986 7 H 1.089892 2.181926 3.474151 3.916949 3.437096 8 H 3.916949 3.474151 2.181924 1.089892 2.136367 9 H 3.396484 3.940111 3.453683 2.137976 1.089534 10 H 2.137976 3.453682 3.940110 3.396483 2.180465 11 C 3.753508 2.452492 1.374294 2.469473 3.699061 12 H 4.616555 3.435918 2.146369 2.715076 4.051864 13 H 4.249739 2.816460 2.177951 3.447379 4.611168 14 C 2.469465 1.374293 2.452498 3.753521 4.216116 15 H 2.715055 2.146361 3.435911 4.616559 4.853629 16 H 3.447369 2.177943 2.816458 4.249731 4.942249 17 S 3.902708 2.765767 2.765825 3.902833 4.720014 18 O 3.952778 3.246663 3.246677 3.952868 4.524329 19 O 5.127487 3.879517 3.879615 5.127668 6.054785 6 7 8 9 10 6 C 0.000000 7 H 2.136366 0.000000 8 H 3.437096 5.006657 0.000000 9 H 2.180465 4.307896 2.494652 0.000000 10 H 1.089534 2.494649 4.307897 2.463658 0.000000 11 C 4.216106 4.621272 2.684328 4.600992 5.303986 12 H 4.853630 5.556032 2.486223 4.779171 5.915146 13 H 4.942262 4.960173 3.696804 5.561198 6.025670 14 C 3.699062 2.684314 4.621288 5.303996 4.600991 15 H 4.051854 2.486190 5.556041 5.915147 4.779159 16 H 4.611153 3.696800 4.960161 6.025657 5.561180 17 S 4.719962 4.401317 4.401520 5.687638 5.687570 18 O 4.524292 4.447395 4.447548 5.358185 5.358138 19 O 6.054708 5.512207 5.512510 7.033885 7.033776 11 12 13 14 15 11 C 0.000000 12 H 1.084004 0.000000 13 H 1.085890 1.796566 0.000000 14 C 2.826366 3.887446 2.711682 0.000000 15 H 3.887425 4.931099 3.741581 1.084004 0.000000 16 H 2.711705 3.741615 2.184474 1.085892 1.796593 17 S 2.368021 2.969140 2.479337 2.367954 2.968964 18 O 3.214494 3.604838 3.677984 3.214541 3.604808 19 O 3.102771 3.575708 2.737637 3.102580 3.575354 16 17 18 19 16 H 0.000000 17 S 2.479373 0.000000 18 O 3.678093 1.423937 0.000000 19 O 2.737566 1.425718 2.567552 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 1.801544 -1.413610 -0.058813 2 6 0 0.656016 -0.729883 -0.645344 3 6 0 0.656080 0.729959 -0.645300 4 6 0 1.801707 1.413552 -0.058803 5 6 0 2.852821 0.723902 0.446497 6 6 0 2.852739 -0.724084 0.446487 7 1 0 1.783754 -2.503357 -0.059001 8 1 0 1.784048 2.503300 -0.059005 9 1 0 3.719574 1.231687 0.868371 10 1 0 3.719441 -1.231971 0.868345 11 6 0 -0.485149 1.413277 -0.990784 12 1 0 -0.601502 2.465648 -0.758314 13 1 0 -1.177559 1.092386 -1.763282 14 6 0 -0.485243 -1.413089 -0.990941 15 1 0 -0.601708 -2.465451 -0.758482 16 1 0 -1.177568 -1.092088 -1.763474 17 16 0 -1.810732 0.000005 0.370473 18 8 0 -1.421729 0.000026 1.740244 19 8 0 -3.125755 -0.000072 -0.180333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052647 0.7011349 0.6546544 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 337.7126057671 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000463 0.000019 0.000039 Ang= -0.05 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) = 0.400173935191E-02 A.U. after 12 cycles NFock= 11 Conv=0.32D-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 0.000001004 0.000000094 -0.000002256 2 6 -0.000003473 -0.000002633 0.000002055 3 6 -0.000008610 0.000003585 0.000001480 4 6 -0.000001175 0.000001008 -0.000000579 5 6 0.000000605 -0.000001644 -0.000001246 6 6 0.000000081 0.000001267 0.000000094 7 1 -0.000000261 0.000000134 0.000000322 8 1 -0.000000407 -0.000000315 0.000001047 9 1 0.000000105 -0.000000125 -0.000000445 10 1 -0.000000267 0.000000143 0.000000539 11 6 0.000008225 -0.000001405 -0.000006991 12 1 -0.000000213 -0.000002143 0.000004451 13 1 -0.000000262 -0.000000472 0.000000786 14 6 0.000005536 0.000001449 0.000000963 15 1 -0.000000501 0.000000275 -0.000000003 16 1 -0.000000538 -0.000000958 0.000001120 17 16 -0.000002373 0.000001579 0.000001163 18 8 0.000000998 -0.000001047 -0.000001317 19 8 0.000001525 0.000001208 -0.000001185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008610 RMS 0.000002400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008199 RMS 0.000001171 Search for a saddle point. Step number 30 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 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03730 0.00596 0.00652 0.00733 0.01138 Eigenvalues --- 0.01216 0.01445 0.01724 0.01843 0.02088 Eigenvalues --- 0.02318 0.02652 0.02754 0.02769 0.03001 Eigenvalues --- 0.03341 0.03630 0.03795 0.04541 0.04961 Eigenvalues --- 0.05158 0.05672 0.06038 0.07174 0.10075 Eigenvalues --- 0.10910 0.11056 0.11285 0.11715 0.12196 Eigenvalues --- 0.15096 0.15494 0.16324 0.25615 0.25759 Eigenvalues --- 0.26324 0.26353 0.27025 0.27445 0.27734 Eigenvalues --- 0.28135 0.33883 0.39986 0.45242 0.49138 Eigenvalues --- 0.49394 0.51442 0.53463 0.53688 0.55932 Eigenvalues --- 0.72985 Eigenvectors required to have negative eigenvalues: R15 R18 D24 D27 D17 1 -0.60046 -0.46409 -0.29203 -0.24243 0.23510 D14 A24 D45 A31 D18 1 0.18533 0.14856 -0.12791 0.11284 0.10495 RFO step: Lambda0=8.684664099D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75391 0.00000 0.00000 0.00000 0.00000 2.75390 R2 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R3 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R4 2.75870 0.00000 0.00000 0.00000 0.00000 2.75870 R5 2.59704 0.00000 0.00000 -0.00001 -0.00001 2.59702 R6 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R7 2.59704 -0.00001 0.00000 -0.00002 -0.00002 2.59702 R8 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R9 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.73630 0.00000 0.00000 0.00000 0.00000 2.73629 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R15 4.47491 0.00000 0.00000 0.00000 0.00000 4.47491 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 2.05204 0.00000 0.00000 0.00000 0.00000 2.05204 R18 4.47478 0.00000 0.00000 0.00001 0.00001 4.47479 R19 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 R20 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A3 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A4 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.11851 0.00000 0.00000 0.00000 0.00000 2.11852 A6 2.09114 0.00000 0.00000 0.00000 0.00000 2.09114 A7 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05909 A8 2.09113 0.00000 0.00000 0.00002 0.00002 2.09115 A9 2.11852 0.00000 0.00000 -0.00001 -0.00001 2.11851 A10 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A11 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A12 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A15 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10476 A17 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A19 2.11522 0.00000 0.00000 -0.00002 -0.00002 2.11520 A20 2.16689 0.00000 0.00000 0.00001 0.00001 2.16690 A21 1.59439 0.00000 0.00000 0.00000 0.00000 1.59440 A22 1.95089 0.00000 0.00000 0.00003 0.00003 1.95092 A23 1.97799 0.00000 0.00000 -0.00005 -0.00005 1.97794 A24 1.44611 0.00000 0.00000 -0.00002 -0.00002 1.44610 A25 2.11521 0.00000 0.00000 0.00001 0.00001 2.11521 A26 2.16687 0.00000 0.00000 0.00001 0.00001 2.16688 A27 1.59440 0.00000 0.00000 0.00001 0.00001 1.59441 A28 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A29 1.97785 0.00000 0.00000 0.00000 0.00000 1.97785 A30 1.44621 0.00000 0.00000 -0.00002 -0.00002 1.44618 A31 1.27898 0.00000 0.00000 0.00001 0.00001 1.27899 A32 1.98236 0.00000 0.00000 0.00002 0.00002 1.98239 A33 1.86949 0.00000 0.00000 -0.00004 -0.00004 1.86945 A34 1.98248 0.00000 0.00000 -0.00003 -0.00003 1.98245 A35 1.86936 0.00000 0.00000 0.00000 0.00000 1.86936 A36 2.24416 0.00000 0.00000 0.00003 0.00003 2.24418 D1 -0.02536 0.00000 0.00000 0.00001 0.00001 -0.02535 D2 -2.98481 0.00000 0.00000 -0.00004 -0.00004 -2.98485 D3 3.13340 0.00000 0.00000 0.00001 0.00001 3.13341 D4 0.17395 0.00000 0.00000 -0.00004 -0.00004 0.17391 D5 0.02599 0.00000 0.00000 0.00000 0.00000 0.02599 D6 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D7 -3.13351 0.00000 0.00000 0.00001 0.00001 -3.13350 D8 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D9 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D10 -2.96234 0.00000 0.00000 -0.00006 -0.00006 -2.96241 D11 2.96247 0.00000 0.00000 0.00001 0.00001 2.96248 D12 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00005 D13 0.09456 0.00000 0.00000 0.00007 0.00007 0.09463 D14 -2.68413 0.00000 0.00000 0.00006 0.00006 -2.68407 D15 2.16286 0.00000 0.00000 0.00008 0.00008 2.16294 D16 -2.86160 0.00000 0.00000 0.00002 0.00002 -2.86158 D17 0.64289 0.00000 0.00000 0.00001 0.00001 0.64290 D18 -0.79330 0.00000 0.00000 0.00003 0.00003 -0.79327 D19 0.02525 0.00000 0.00000 0.00006 0.00006 0.02531 D20 -3.13349 0.00000 0.00000 0.00006 0.00006 -3.13343 D21 2.98470 0.00000 0.00000 0.00009 0.00009 2.98479 D22 -0.17404 0.00000 0.00000 0.00009 0.00009 -0.17395 D23 2.86167 0.00000 0.00000 -0.00008 -0.00008 2.86159 D24 -0.64289 0.00000 0.00000 0.00001 0.00001 -0.64288 D25 0.79319 0.00000 0.00000 -0.00001 -0.00001 0.79318 D26 -0.09449 0.00000 0.00000 -0.00011 -0.00011 -0.09460 D27 2.68414 0.00000 0.00000 -0.00002 -0.00002 2.68412 D28 -2.16297 0.00000 0.00000 -0.00004 -0.00004 -2.16301 D29 -0.02594 0.00000 0.00000 -0.00004 -0.00004 -0.02598 D30 3.12073 0.00000 0.00000 -0.00004 -0.00004 3.12069 D31 3.13354 0.00000 0.00000 -0.00005 -0.00005 3.13349 D32 -0.00298 0.00000 0.00000 -0.00004 -0.00004 -0.00302 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D34 -3.13672 0.00000 0.00000 0.00002 0.00002 -3.13670 D35 3.13670 0.00000 0.00000 0.00001 0.00001 3.13671 D36 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D37 -0.87975 0.00000 0.00000 0.00003 0.00003 -0.87972 D38 1.02181 0.00000 0.00000 -0.00001 -0.00001 1.02180 D39 -2.68147 0.00000 0.00000 0.00002 0.00002 -2.68145 D40 -3.06240 0.00000 0.00000 0.00007 0.00007 -3.06233 D41 -1.16084 0.00000 0.00000 0.00003 0.00003 -1.16081 D42 1.41907 0.00000 0.00000 0.00005 0.00005 1.41912 D43 1.28906 0.00000 0.00000 0.00005 0.00005 1.28911 D44 -3.09257 0.00000 0.00000 0.00001 0.00001 -3.09256 D45 -0.51266 0.00000 0.00000 0.00003 0.00003 -0.51263 D46 0.87977 0.00000 0.00000 -0.00003 -0.00003 0.87974 D47 -1.02164 0.00000 0.00000 -0.00007 -0.00007 -1.02171 D48 2.68165 0.00000 0.00000 -0.00007 -0.00007 2.68158 D49 3.06236 0.00000 0.00000 -0.00002 -0.00002 3.06234 D50 1.16094 0.00000 0.00000 -0.00005 -0.00005 1.16089 D51 -1.41895 0.00000 0.00000 -0.00006 -0.00006 -1.41901 D52 -1.28902 0.00000 0.00000 -0.00004 -0.00004 -1.28906 D53 3.09275 0.00000 0.00000 -0.00008 -0.00008 3.09267 D54 0.51286 0.00000 0.00000 -0.00008 -0.00008 0.51278 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000239 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-1.144679D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3549 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4598 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4573 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3549 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0899 -DE/DX = 0.0 ! ! R10 R(5,6) 1.448 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.084 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0859 -DE/DX = 0.0 ! ! R15 R(11,17) 2.368 -DE/DX = 0.0 ! ! R16 R(14,15) 1.084 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R18 R(14,17) 2.368 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.4121 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.1428 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4375 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9776 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.3819 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.8134 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9776 -DE/DX = 0.0 ! ! A8 A(2,3,11) 119.8129 -DE/DX = 0.0 ! ! A9 A(4,3,11) 121.3825 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4122 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.1426 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4377 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5941 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.6235 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.7817 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.6235 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.7817 -DE/DX = 0.0 ! ! A19 A(3,11,12) 121.1932 -DE/DX = 0.0 ! ! A20 A(3,11,13) 124.1535 -DE/DX = 0.0 ! ! A21 A(3,11,17) 91.3521 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.7776 -DE/DX = 0.0 ! ! A23 A(12,11,17) 113.3305 -DE/DX = 0.0 ! ! A24 A(13,11,17) 82.8561 -DE/DX = 0.0 ! ! A25 A(2,14,15) 121.1925 -DE/DX = 0.0 ! ! A26 A(2,14,16) 124.1527 -DE/DX = 0.0 ! ! A27 A(2,14,17) 91.3521 -DE/DX = 0.0 ! ! A28 A(15,14,16) 111.78 -DE/DX = 0.0 ! ! A29 A(15,14,17) 113.3225 -DE/DX = 0.0 ! ! A30 A(16,14,17) 82.8615 -DE/DX = 0.0 ! ! A31 A(11,17,14) 73.2802 -DE/DX = 0.0 ! ! A32 A(11,17,18) 113.5811 -DE/DX = 0.0 ! ! A33 A(11,17,19) 107.1138 -DE/DX = 0.0 ! ! A34 A(14,17,18) 113.5876 -DE/DX = 0.0 ! ! A35 A(14,17,19) 107.1066 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.5808 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.453 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -171.017 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.5304 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) 9.9665 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.489 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.8016 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.5368 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.1727 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0038 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -169.7297 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 169.7372 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) 0.0037 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) 5.4178 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) -153.7894 -DE/DX = 0.0 ! ! D15 D(1,2,14,17) 123.9227 -DE/DX = 0.0 ! ! D16 D(3,2,14,15) -163.9578 -DE/DX = 0.0 ! ! D17 D(3,2,14,16) 36.835 -DE/DX = 0.0 ! ! D18 D(3,2,14,17) -45.4529 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 1.4469 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.5357 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) 171.0108 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) -9.9717 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) 163.9615 -DE/DX = 0.0 ! ! D24 D(2,3,11,13) -36.8347 -DE/DX = 0.0 ! ! D25 D(2,3,11,17) 45.4466 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) -5.4141 -DE/DX = 0.0 ! ! D27 D(4,3,11,13) 153.7897 -DE/DX = 0.0 ! ! D28 D(4,3,11,17) -123.929 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -1.4862 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 178.8046 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.5385 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.1707 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0005 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.7208 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.7197 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.0007 -DE/DX = 0.0 ! ! D37 D(3,11,17,14) -50.4061 -DE/DX = 0.0 ! ! D38 D(3,11,17,18) 58.5452 -DE/DX = 0.0 ! ! D39 D(3,11,17,19) -153.6369 -DE/DX = 0.0 ! ! D40 D(12,11,17,14) -175.4624 -DE/DX = 0.0 ! ! D41 D(12,11,17,18) -66.5112 -DE/DX = 0.0 ! ! D42 D(12,11,17,19) 81.3068 -DE/DX = 0.0 ! ! D43 D(13,11,17,14) 73.8577 -DE/DX = 0.0 ! ! D44 D(13,11,17,18) -177.191 -DE/DX = 0.0 ! ! D45 D(13,11,17,19) -29.373 -DE/DX = 0.0 ! ! D46 D(2,14,17,11) 50.4072 -DE/DX = 0.0 ! ! D47 D(2,14,17,18) -58.5359 -DE/DX = 0.0 ! ! D48 D(2,14,17,19) 153.6473 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) 175.4601 -DE/DX = 0.0 ! ! D50 D(15,14,17,18) 66.5171 -DE/DX = 0.0 ! ! D51 D(15,14,17,19) -81.2998 -DE/DX = 0.0 ! ! D52 D(16,14,17,11) -73.8555 -DE/DX = 0.0 ! ! D53 D(16,14,17,18) 177.2015 -DE/DX = 0.0 ! ! D54 D(16,14,17,19) 29.3846 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.923846 -1.439763 -0.014094 2 6 0 0.755431 -0.704760 -0.481333 3 6 0 0.784703 0.752424 -0.398294 4 6 0 1.980569 1.382255 0.146642 5 6 0 3.049230 0.647579 0.539070 6 6 0 3.020180 -0.797772 0.456742 7 1 0 1.884285 -2.527231 -0.075025 8 1 0 1.984741 2.470319 0.209602 9 1 0 3.952338 1.115976 0.929052 10 1 0 3.902915 -1.343200 0.788965 11 6 0 -0.363248 1.472949 -0.625753 12 1 0 -0.442654 2.511780 -0.326437 13 1 0 -1.112244 1.208662 -1.366236 14 6 0 -0.419897 -1.348268 -0.786596 15 1 0 -0.541521 -2.410341 -0.606946 16 1 0 -1.155967 -0.971829 -1.490624 17 16 0 -1.622450 0.004541 0.740157 18 8 0 -1.142434 -0.081260 2.077999 19 8 0 -2.971226 0.057639 0.281182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457304 0.000000 3 C 2.500189 1.459842 0.000000 4 C 2.827162 2.500190 1.457305 0.000000 5 C 2.435052 2.851589 2.453106 1.354911 0.000000 6 C 1.354912 2.453105 2.851588 2.435051 1.447986 7 H 1.089892 2.181926 3.474151 3.916949 3.437096 8 H 3.916949 3.474151 2.181924 1.089892 2.136367 9 H 3.396484 3.940111 3.453683 2.137976 1.089534 10 H 2.137976 3.453682 3.940110 3.396483 2.180465 11 C 3.753508 2.452492 1.374294 2.469473 3.699061 12 H 4.616555 3.435918 2.146369 2.715076 4.051864 13 H 4.249739 2.816460 2.177951 3.447379 4.611168 14 C 2.469465 1.374293 2.452498 3.753521 4.216116 15 H 2.715055 2.146361 3.435911 4.616559 4.853629 16 H 3.447369 2.177943 2.816458 4.249731 4.942249 17 S 3.902708 2.765767 2.765825 3.902833 4.720014 18 O 3.952778 3.246663 3.246677 3.952868 4.524329 19 O 5.127487 3.879517 3.879615 5.127668 6.054785 6 7 8 9 10 6 C 0.000000 7 H 2.136366 0.000000 8 H 3.437096 5.006657 0.000000 9 H 2.180465 4.307896 2.494652 0.000000 10 H 1.089534 2.494649 4.307897 2.463658 0.000000 11 C 4.216106 4.621272 2.684328 4.600992 5.303986 12 H 4.853630 5.556032 2.486223 4.779171 5.915146 13 H 4.942262 4.960173 3.696804 5.561198 6.025670 14 C 3.699062 2.684314 4.621288 5.303996 4.600991 15 H 4.051854 2.486190 5.556041 5.915147 4.779159 16 H 4.611153 3.696800 4.960161 6.025657 5.561180 17 S 4.719962 4.401317 4.401520 5.687638 5.687570 18 O 4.524292 4.447395 4.447548 5.358185 5.358138 19 O 6.054708 5.512207 5.512510 7.033885 7.033776 11 12 13 14 15 11 C 0.000000 12 H 1.084004 0.000000 13 H 1.085890 1.796566 0.000000 14 C 2.826366 3.887446 2.711682 0.000000 15 H 3.887425 4.931099 3.741581 1.084004 0.000000 16 H 2.711705 3.741615 2.184474 1.085892 1.796593 17 S 2.368021 2.969140 2.479337 2.367954 2.968964 18 O 3.214494 3.604838 3.677984 3.214541 3.604808 19 O 3.102771 3.575708 2.737637 3.102580 3.575354 16 17 18 19 16 H 0.000000 17 S 2.479373 0.000000 18 O 3.678093 1.423937 0.000000 19 O 2.737566 1.425718 2.567552 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 1.801544 -1.413610 -0.058813 2 6 0 0.656016 -0.729883 -0.645344 3 6 0 0.656080 0.729959 -0.645300 4 6 0 1.801707 1.413552 -0.058803 5 6 0 2.852821 0.723902 0.446497 6 6 0 2.852739 -0.724084 0.446487 7 1 0 1.783754 -2.503357 -0.059001 8 1 0 1.784048 2.503300 -0.059005 9 1 0 3.719574 1.231687 0.868371 10 1 0 3.719441 -1.231971 0.868345 11 6 0 -0.485149 1.413277 -0.990784 12 1 0 -0.601502 2.465648 -0.758314 13 1 0 -1.177559 1.092386 -1.763282 14 6 0 -0.485243 -1.413089 -0.990941 15 1 0 -0.601708 -2.465451 -0.758482 16 1 0 -1.177568 -1.092088 -1.763474 17 16 0 -1.810732 0.000005 0.370473 18 8 0 -1.421729 0.000026 1.740244 19 8 0 -3.125755 -0.000072 -0.180333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052647 0.7011349 0.6546544 ********************************************************************** 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 -1.10952 -1.09178 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 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 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09178 -1.03167 -0.99733 1 1 C 1S 0.01806 0.32673 -0.04902 0.17464 0.38236 2 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03732 3 1PY 0.00713 0.11650 -0.01664 0.06354 0.00332 4 1PZ -0.00276 -0.00815 0.00171 0.06944 -0.01755 5 2 C 1S 0.06067 0.41303 -0.05960 -0.25026 0.30071 6 1PX -0.02543 0.02945 -0.00347 0.18557 0.00027 7 1PY 0.01004 0.06034 -0.00581 -0.02708 -0.20439 8 1PZ 0.00350 0.03335 0.00416 0.06584 0.01898 9 3 C 1S 0.06067 0.41303 -0.05959 -0.25024 -0.30074 10 1PX -0.02543 0.02944 -0.00347 0.18557 -0.00027 11 1PY -0.01004 -0.06035 0.00581 0.02707 -0.20438 12 1PZ 0.00349 0.03335 0.00416 0.06584 -0.01899 13 4 C 1S 0.01806 0.32673 -0.04902 0.17466 -0.38235 14 1PX -0.00965 -0.01728 -0.00023 0.15218 0.03734 15 1PY -0.00713 -0.11650 0.01664 -0.06356 0.00331 16 1PZ -0.00276 -0.00814 0.00171 0.06943 0.01755 17 5 C 1S 0.00848 0.29617 -0.04784 0.38778 -0.17279 18 1PX -0.00569 -0.09897 0.01417 -0.03798 0.07632 19 1PY -0.00161 -0.04476 0.00723 -0.06443 -0.11992 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 21 6 C 1S 0.00848 0.29617 -0.04784 0.38777 0.17282 22 1PX -0.00569 -0.09896 0.01417 -0.03797 -0.07633 23 1PY 0.00162 0.04478 -0.00723 0.06444 -0.11990 24 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 25 7 H 1S 0.00608 0.09960 -0.01539 0.04584 0.17474 26 8 H 1S 0.00608 0.09960 -0.01539 0.04586 -0.17474 27 9 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 28 10 H 1S 0.00150 0.08381 -0.01418 0.14412 0.06975 29 11 C 1S 0.06749 0.19936 -0.05040 -0.31639 -0.30272 30 1PX -0.00850 0.08852 0.00021 -0.05476 -0.09979 31 1PY -0.02723 -0.06520 0.01343 0.07968 -0.00183 32 1PZ 0.01848 0.02933 0.00668 -0.00868 -0.03427 33 12 H 1S 0.02308 0.06507 -0.01685 -0.10628 -0.14077 34 13 H 1S 0.03844 0.06965 -0.03630 -0.14306 -0.09384 35 14 C 1S 0.06750 0.19937 -0.05042 -0.31642 0.30269 36 1PX -0.00850 0.08853 0.00021 -0.05478 0.09978 37 1PY 0.02723 0.06519 -0.01343 -0.07968 -0.00185 38 1PZ 0.01849 0.02934 0.00667 -0.00869 0.03428 39 15 H 1S 0.02308 0.06507 -0.01686 -0.10629 0.14076 40 16 H 1S 0.03844 0.06965 -0.03631 -0.14307 0.09383 41 17 S 1S 0.63389 -0.02778 -0.00742 -0.02251 0.00000 42 1PX -0.15141 0.12079 0.30237 -0.09624 0.00001 43 1PY -0.00001 0.00000 0.00002 0.00000 -0.04854 44 1PZ 0.14322 0.00138 0.36662 0.07500 0.00000 45 1D 0 0.04152 0.00558 0.07700 0.00422 0.00000 46 1D+1 0.07306 -0.01519 -0.00929 0.01605 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00366 48 1D+2 0.05204 -0.01260 -0.04377 0.00717 0.00000 49 1D-2 0.00001 0.00000 -0.00001 0.00000 -0.00448 50 18 O 1S 0.44563 0.02140 0.58785 0.06690 0.00001 51 1PX -0.09696 0.01912 -0.02876 -0.02637 0.00000 52 1PY -0.00001 0.00000 0.00000 0.00000 -0.01148 53 1PZ -0.24612 -0.00877 -0.18223 -0.00624 0.00000 54 19 O 1S 0.42851 -0.15837 -0.57015 0.08781 -0.00001 55 1PX 0.22784 -0.04865 -0.17944 0.00867 0.00000 56 1PY 0.00001 0.00000 -0.00001 0.00000 -0.01147 57 1PZ 0.12372 -0.03187 -0.04355 0.03046 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.28200 -0.18681 -0.29078 -0.12658 0.03964 2 1PX 0.16702 0.14968 -0.01806 0.26165 0.01085 3 1PY 0.01298 -0.01754 0.19787 0.01171 0.01227 4 1PZ 0.07694 0.07987 -0.01354 0.13107 0.01556 5 2 C 1S -0.13119 -0.19807 0.20640 -0.21134 -0.02954 6 1PX 0.15858 -0.21370 -0.04182 -0.13356 0.03355 7 1PY 0.08666 -0.07071 0.31044 0.12605 0.04753 8 1PZ 0.05866 -0.08261 -0.03364 -0.06275 0.05929 9 3 C 1S 0.13121 -0.19806 0.20640 0.21134 -0.02956 10 1PX -0.15857 -0.21370 -0.04185 0.13358 0.03353 11 1PY 0.08667 0.07074 -0.31043 0.12603 -0.04754 12 1PZ -0.05865 -0.08260 -0.03365 0.06275 0.05927 13 4 C 1S -0.28200 -0.18682 -0.29078 0.12658 0.03962 14 1PX -0.16703 0.14968 -0.01808 -0.26164 0.01088 15 1PY 0.01299 0.01753 -0.19786 0.01175 -0.01227 16 1PZ -0.07694 0.07987 -0.01354 -0.13106 0.01557 17 5 C 1S -0.28037 0.29489 0.10219 -0.24444 -0.03382 18 1PX 0.06406 0.15313 0.10912 -0.06758 -0.05675 19 1PY -0.18573 -0.11617 -0.20262 -0.15084 0.03126 20 1PZ 0.03184 0.07639 0.05056 -0.03386 -0.02281 21 6 C 1S 0.28036 0.29489 0.10219 0.24444 -0.03385 22 1PX -0.06408 0.15314 0.10914 0.06755 -0.05677 23 1PY -0.18572 0.11615 0.20261 -0.15085 -0.03124 24 1PZ -0.03184 0.07639 0.05056 0.03386 -0.02282 25 7 H 1S 0.11675 -0.07304 -0.24978 -0.06684 0.00924 26 8 H 1S -0.11675 -0.07304 -0.24978 0.06685 0.00923 27 9 H 1S -0.13797 0.18816 0.05355 -0.19401 -0.03997 28 10 H 1S 0.13796 0.18816 0.05355 0.19400 -0.03999 29 11 C 1S 0.35979 0.28079 -0.16838 -0.24340 -0.08830 30 1PX 0.03078 -0.10641 0.06143 0.20055 -0.06996 31 1PY 0.00315 0.01004 -0.17413 -0.06883 -0.05499 32 1PZ 0.00223 -0.04934 0.01182 0.08762 0.04781 33 12 H 1S 0.16442 0.13489 -0.18089 -0.15850 -0.06269 34 13 H 1S 0.14829 0.19273 -0.08305 -0.20663 -0.02087 35 14 C 1S -0.35980 0.28077 -0.16837 0.24339 -0.08834 36 1PX -0.03078 -0.10641 0.06145 -0.20056 -0.06993 37 1PY 0.00315 -0.01003 0.17413 -0.06880 0.05499 38 1PZ -0.00223 -0.04934 0.01183 -0.08763 0.04784 39 15 H 1S -0.16442 0.13488 -0.18089 0.15849 -0.06271 40 16 H 1S -0.14828 0.19272 -0.08304 0.20663 -0.02090 41 17 S 1S 0.00000 0.09479 -0.00699 0.00003 0.50448 42 1PX -0.00001 0.08007 0.00409 0.00001 0.06770 43 1PY 0.06997 0.00000 0.00000 -0.09161 0.00001 44 1PZ 0.00000 -0.07204 0.00409 -0.00001 -0.05752 45 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 46 1D+1 0.00000 -0.01224 0.00061 0.00000 -0.00939 47 1D-1 -0.00591 0.00000 0.00000 0.00685 0.00000 48 1D+2 0.00000 -0.01093 0.00657 0.00000 -0.00919 49 1D-2 0.00545 0.00000 0.00000 -0.00140 0.00000 50 18 O 1S 0.00000 -0.06139 -0.00523 -0.00003 -0.49784 51 1PX 0.00000 0.01718 0.00462 0.00000 -0.05776 52 1PY 0.01825 0.00000 0.00000 -0.03524 0.00000 53 1PZ 0.00000 -0.02297 -0.00206 -0.00002 -0.28196 54 19 O 1S 0.00001 -0.12085 0.02814 -0.00004 -0.49636 55 1PX 0.00000 0.02792 -0.00614 0.00002 0.26852 56 1PY 0.02048 0.00000 0.00000 -0.04505 0.00002 57 1PZ 0.00000 -0.02671 0.00337 0.00000 0.09319 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 1 1 C 1S 0.01672 0.07896 -0.18145 -0.00933 -0.01525 2 1PX -0.04766 0.24748 0.02733 0.03370 0.01266 3 1PY -0.28503 -0.10195 0.21384 0.04469 -0.11429 4 1PZ -0.00995 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0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84451 27 9 H 1S 0.00000 0.84977 28 10 H 1S 0.00000 0.00000 0.84977 29 11 C 1S 0.00000 0.00000 0.00000 1.13338 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05872 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.13172 32 1PZ 0.00000 1.08882 33 12 H 1S 0.00000 0.00000 0.83411 34 13 H 1S 0.00000 0.00000 0.00000 0.82430 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.13338 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.05871 37 1PY 0.00000 1.13173 38 1PZ 0.00000 0.00000 1.08881 39 15 H 1S 0.00000 0.00000 0.00000 0.83412 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.82430 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.80176 42 1PX 0.00000 0.81609 43 1PY 0.00000 0.00000 0.75529 44 1PZ 0.00000 0.00000 0.00000 0.80753 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.10733 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.20228 47 1D-1 0.00000 0.05505 48 1D+2 0.00000 0.00000 0.06772 49 1D-2 0.00000 0.00000 0.00000 0.04651 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87481 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.66811 52 1PY 0.00000 1.63619 53 1PZ 0.00000 0.00000 1.46482 54 19 O 1S 0.00000 0.00000 0.00000 1.87419 55 1PX 0.00000 0.00000 0.00000 0.00000 1.51513 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.64442 57 1PZ 0.00000 1.63914 Gross orbital populations: 1 1 1 C 1S 1.11069 2 1PX 0.98471 3 1PY 1.07192 4 1PZ 1.00485 5 2 C 1S 1.08973 6 1PX 0.94268 7 1PY 0.95306 8 1PZ 0.96333 9 3 C 1S 1.08973 10 1PX 0.94268 11 1PY 0.95305 12 1PZ 0.96332 13 4 C 1S 1.11069 14 1PX 0.98471 15 1PY 1.07192 16 1PZ 1.00485 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99097 20 1PZ 0.99167 21 6 C 1S 1.10810 22 1PX 1.03476 23 1PY 0.99098 24 1PZ 0.99167 25 7 H 1S 0.84451 26 8 H 1S 0.84451 27 9 H 1S 0.84977 28 10 H 1S 0.84977 29 11 C 1S 1.13338 30 1PX 1.05872 31 1PY 1.13172 32 1PZ 1.08882 33 12 H 1S 0.83411 34 13 H 1S 0.82430 35 14 C 1S 1.13338 36 1PX 1.05871 37 1PY 1.13173 38 1PZ 1.08881 39 15 H 1S 0.83412 40 16 H 1S 0.82430 41 17 S 1S 1.80176 42 1PX 0.81609 43 1PY 0.75529 44 1PZ 0.80753 45 1D 0 0.10733 46 1D+1 0.20228 47 1D-1 0.05505 48 1D+2 0.06772 49 1D-2 0.04651 50 18 O 1S 1.87481 51 1PX 1.66811 52 1PY 1.63619 53 1PZ 1.46482 54 19 O 1S 1.87419 55 1PX 1.51513 56 1PY 1.64442 57 1PZ 1.63914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172168 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948809 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948786 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172172 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125509 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125513 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844514 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849773 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412646 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834115 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824302 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412630 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834115 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659560 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643920 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672885 Mulliken charges: 1 1 C -0.172168 2 C 0.051191 3 C 0.051214 4 C -0.172172 5 C -0.125509 6 C -0.125513 7 H 0.155486 8 H 0.155486 9 H 0.150227 10 H 0.150227 11 C -0.412646 12 H 0.165885 13 H 0.175698 14 C -0.412630 15 H 0.165885 16 H 0.175703 17 S 1.340440 18 O -0.643920 19 O -0.672885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016682 2 C 0.051191 3 C 0.051214 4 C -0.016685 5 C 0.024718 6 C 0.024714 11 C -0.071062 14 C -0.071043 17 S 1.340440 18 O -0.643920 19 O -0.672885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2222 Y= 0.0001 Z= -1.9532 Tot= 3.7680 N-N= 3.377126057671D+02 E-N=-6.035241294325D+02 KE=-3.434125552905D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179093 -0.911280 2 O -1.109519 -1.101019 3 O -1.091784 -0.871268 4 O -1.031674 -1.024894 5 O -0.997326 -1.002860 6 O -0.910143 -0.910248 7 O -0.858973 -0.859478 8 O -0.782179 -0.777058 9 O -0.736733 -0.735604 10 O -0.731251 -0.607867 11 O -0.640870 -0.624416 12 O -0.619889 -0.575840 13 O -0.601197 -0.606866 14 O -0.554959 -0.472081 15 O -0.552544 -0.403009 16 O -0.541594 -0.426795 17 O -0.537174 -0.519991 18 O -0.532717 -0.426762 19 O -0.521922 -0.533827 20 O -0.512253 -0.481297 21 O -0.481914 -0.442139 22 O -0.466791 -0.448289 23 O -0.443618 -0.438850 24 O -0.435140 -0.269252 25 O -0.431656 -0.268669 26 O -0.415217 -0.381817 27 O -0.398901 -0.404878 28 O -0.329451 -0.290270 29 O -0.329428 -0.354003 30 V -0.054841 -0.293508 31 V -0.015584 -0.176841 32 V 0.016250 -0.263527 33 V 0.027783 -0.230581 34 V 0.046747 -0.097459 35 V 0.082053 -0.238586 36 V 0.102038 -0.037341 37 V 0.130768 -0.214235 38 V 0.134065 -0.206934 39 V 0.148558 -0.229272 40 V 0.159656 -0.196001 41 V 0.169935 -0.217928 42 V 0.175798 -0.197582 43 V 0.183566 -0.207583 44 V 0.196614 -0.235345 45 V 0.197517 -0.222740 46 V 0.201912 -0.240600 47 V 0.204241 -0.244158 48 V 0.208170 -0.268416 49 V 0.213879 -0.230418 50 V 0.215101 -0.230320 51 V 0.215317 -0.232412 52 V 0.220597 -0.224932 53 V 0.289531 -0.077381 54 V 0.292937 -0.123733 55 V 0.301224 -0.085606 56 V 0.302108 -0.106764 57 V 0.337418 -0.036233 Total kinetic energy from orbitals=-3.434125552905D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RPM6|ZDO|C8H8O2S1|MG5715|24-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.923845726,- 1.4397634761,-0.0140939299|C,0.7554306662,-0.7047599819,-0.4813326294| C,0.7847027867,0.7524242052,-0.3982940751|C,1.9805690661,1.3822551549, 0.1466418349|C,3.0492300021,0.6475792082,0.5390701771|C,3.020179724,-0 .797772208,0.4567417036|H,1.8842854246,-2.5272312562,-0.0750251383|H,1 .984741247,2.4703189926,0.2096022387|H,3.9523375671,1.1159756174,0.929 0523312|H,3.9029147656,-1.3431997269,0.7889647877|C,-0.3632477744,1.47 29493077,-0.6257533301|H,-0.4426538765,2.5117802429,-0.3264366852|H,-1 .1122436121,1.2086620652,-1.3662362523|C,-0.4198965613,-1.3482677121,- 0.7865960031|H,-0.541520743,-2.4103406407,-0.6069455441|H,-1.155967128 1,-0.9718289443,-1.4906240654|S,-1.6224503984,0.0045412411,0.740157474 |O,-1.1424339417,-0.08125964,2.0779987819|O,-2.9712259401,0.0576385511 ,0.2811823238||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=3. 209e-009|RMSF=2.400e-006|Dipole=1.2130067,0.0242467,-0.8518532|PG=C01 [X(C8H8O2S1)]||@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 17:57:38 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.923845726,-1.4397634761,-0.0140939299 C,0,0.7554306662,-0.7047599819,-0.4813326294 C,0,0.7847027867,0.7524242052,-0.3982940751 C,0,1.9805690661,1.3822551549,0.1466418349 C,0,3.0492300021,0.6475792082,0.5390701771 C,0,3.020179724,-0.797772208,0.4567417036 H,0,1.8842854246,-2.5272312562,-0.0750251383 H,0,1.984741247,2.4703189926,0.2096022387 H,0,3.9523375671,1.1159756174,0.9290523312 H,0,3.9029147656,-1.3431997269,0.7889647877 C,0,-0.3632477744,1.4729493077,-0.6257533301 H,0,-0.4426538765,2.5117802429,-0.3264366852 H,0,-1.1122436121,1.2086620652,-1.3662362523 C,0,-0.4198965613,-1.3482677121,-0.7865960031 H,0,-0.541520743,-2.4103406407,-0.6069455441 H,0,-1.1559671281,-0.9718289443,-1.4906240654 S,0,-1.6224503984,0.0045412411,0.740157474 O,0,-1.1424339417,-0.08125964,2.0779987819 O,0,-2.9712259401,0.0576385511,0.2811823238 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3549 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4598 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4573 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3549 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0899 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.448 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.084 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.368 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.084 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.368 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.4121 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.1428 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4375 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9776 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.3819 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 119.8134 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9776 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 119.8129 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 121.3825 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.4122 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.1426 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.4377 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5941 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.6235 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.7817 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5942 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.6235 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.7817 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 121.1932 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 124.1535 calculate D2E/DX2 analytically ! ! A21 A(3,11,17) 91.3521 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 111.7776 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 113.3305 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 82.8561 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 121.1925 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 124.1527 calculate D2E/DX2 analytically ! ! A27 A(2,14,17) 91.3521 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 111.78 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 113.3225 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 82.8615 calculate D2E/DX2 analytically ! ! A31 A(11,17,14) 73.2802 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 113.5811 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 107.1138 calculate D2E/DX2 analytically ! ! A34 A(14,17,18) 113.5876 calculate D2E/DX2 analytically ! ! A35 A(14,17,19) 107.1066 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 128.5808 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.453 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -171.017 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.5304 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) 9.9665 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.489 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -178.8016 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.5368 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.1727 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0038 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) -169.7297 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 169.7372 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) 0.0037 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) 5.4178 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) -153.7894 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,17) 123.9227 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,15) -163.9578 calculate D2E/DX2 analytically ! ! D17 D(3,2,14,16) 36.835 calculate D2E/DX2 analytically ! ! D18 D(3,2,14,17) -45.4529 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 1.4469 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.5357 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) 171.0108 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) -9.9717 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) 163.9615 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,13) -36.8347 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,17) 45.4466 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) -5.4141 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,13) 153.7897 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,17) -123.929 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -1.4862 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 178.8046 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.5385 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.1707 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0005 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.7208 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.7197 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0007 calculate D2E/DX2 analytically ! ! D37 D(3,11,17,14) -50.4061 calculate D2E/DX2 analytically ! ! D38 D(3,11,17,18) 58.5452 calculate D2E/DX2 analytically ! ! D39 D(3,11,17,19) -153.6369 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,14) -175.4624 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,18) -66.5112 calculate D2E/DX2 analytically ! ! D42 D(12,11,17,19) 81.3068 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,14) 73.8577 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,18) -177.191 calculate D2E/DX2 analytically ! ! D45 D(13,11,17,19) -29.373 calculate D2E/DX2 analytically ! ! D46 D(2,14,17,11) 50.4072 calculate D2E/DX2 analytically ! ! D47 D(2,14,17,18) -58.5359 calculate D2E/DX2 analytically ! ! D48 D(2,14,17,19) 153.6473 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,11) 175.4601 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,18) 66.5171 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,19) -81.2998 calculate D2E/DX2 analytically ! ! D52 D(16,14,17,11) -73.8555 calculate D2E/DX2 analytically ! ! D53 D(16,14,17,18) 177.2015 calculate D2E/DX2 analytically ! ! D54 D(16,14,17,19) 29.3846 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 1.923846 -1.439763 -0.014094 2 6 0 0.755431 -0.704760 -0.481333 3 6 0 0.784703 0.752424 -0.398294 4 6 0 1.980569 1.382255 0.146642 5 6 0 3.049230 0.647579 0.539070 6 6 0 3.020180 -0.797772 0.456742 7 1 0 1.884285 -2.527231 -0.075025 8 1 0 1.984741 2.470319 0.209602 9 1 0 3.952338 1.115976 0.929052 10 1 0 3.902915 -1.343200 0.788965 11 6 0 -0.363248 1.472949 -0.625753 12 1 0 -0.442654 2.511780 -0.326437 13 1 0 -1.112244 1.208662 -1.366236 14 6 0 -0.419897 -1.348268 -0.786596 15 1 0 -0.541521 -2.410341 -0.606946 16 1 0 -1.155967 -0.971829 -1.490624 17 16 0 -1.622450 0.004541 0.740157 18 8 0 -1.142434 -0.081260 2.077999 19 8 0 -2.971226 0.057639 0.281182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457304 0.000000 3 C 2.500189 1.459842 0.000000 4 C 2.827162 2.500190 1.457305 0.000000 5 C 2.435052 2.851589 2.453106 1.354911 0.000000 6 C 1.354912 2.453105 2.851588 2.435051 1.447986 7 H 1.089892 2.181926 3.474151 3.916949 3.437096 8 H 3.916949 3.474151 2.181924 1.089892 2.136367 9 H 3.396484 3.940111 3.453683 2.137976 1.089534 10 H 2.137976 3.453682 3.940110 3.396483 2.180465 11 C 3.753508 2.452492 1.374294 2.469473 3.699061 12 H 4.616555 3.435918 2.146369 2.715076 4.051864 13 H 4.249739 2.816460 2.177951 3.447379 4.611168 14 C 2.469465 1.374293 2.452498 3.753521 4.216116 15 H 2.715055 2.146361 3.435911 4.616559 4.853629 16 H 3.447369 2.177943 2.816458 4.249731 4.942249 17 S 3.902708 2.765767 2.765825 3.902833 4.720014 18 O 3.952778 3.246663 3.246677 3.952868 4.524329 19 O 5.127487 3.879517 3.879615 5.127668 6.054785 6 7 8 9 10 6 C 0.000000 7 H 2.136366 0.000000 8 H 3.437096 5.006657 0.000000 9 H 2.180465 4.307896 2.494652 0.000000 10 H 1.089534 2.494649 4.307897 2.463658 0.000000 11 C 4.216106 4.621272 2.684328 4.600992 5.303986 12 H 4.853630 5.556032 2.486223 4.779171 5.915146 13 H 4.942262 4.960173 3.696804 5.561198 6.025670 14 C 3.699062 2.684314 4.621288 5.303996 4.600991 15 H 4.051854 2.486190 5.556041 5.915147 4.779159 16 H 4.611153 3.696800 4.960161 6.025657 5.561180 17 S 4.719962 4.401317 4.401520 5.687638 5.687570 18 O 4.524292 4.447395 4.447548 5.358185 5.358138 19 O 6.054708 5.512207 5.512510 7.033885 7.033776 11 12 13 14 15 11 C 0.000000 12 H 1.084004 0.000000 13 H 1.085890 1.796566 0.000000 14 C 2.826366 3.887446 2.711682 0.000000 15 H 3.887425 4.931099 3.741581 1.084004 0.000000 16 H 2.711705 3.741615 2.184474 1.085892 1.796593 17 S 2.368021 2.969140 2.479337 2.367954 2.968964 18 O 3.214494 3.604838 3.677984 3.214541 3.604808 19 O 3.102771 3.575708 2.737637 3.102580 3.575354 16 17 18 19 16 H 0.000000 17 S 2.479373 0.000000 18 O 3.678093 1.423937 0.000000 19 O 2.737566 1.425718 2.567552 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 1.801544 -1.413610 -0.058813 2 6 0 0.656016 -0.729883 -0.645344 3 6 0 0.656080 0.729959 -0.645300 4 6 0 1.801707 1.413552 -0.058803 5 6 0 2.852821 0.723902 0.446497 6 6 0 2.852739 -0.724084 0.446487 7 1 0 1.783754 -2.503357 -0.059001 8 1 0 1.784048 2.503300 -0.059005 9 1 0 3.719574 1.231687 0.868371 10 1 0 3.719441 -1.231971 0.868345 11 6 0 -0.485149 1.413277 -0.990784 12 1 0 -0.601502 2.465648 -0.758314 13 1 0 -1.177559 1.092386 -1.763282 14 6 0 -0.485243 -1.413089 -0.990941 15 1 0 -0.601708 -2.465451 -0.758482 16 1 0 -1.177568 -1.092088 -1.763474 17 16 0 -1.810732 0.000005 0.370473 18 8 0 -1.421729 0.000026 1.740244 19 8 0 -3.125755 -0.000072 -0.180333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052647 0.7011349 0.6546544 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.404424294005 -2.671335918341 -0.111140053390 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 1.239690843162 -1.379278215402 -1.219523824763 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.239811721224 1.379422936330 -1.219439995197 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 3.404733067625 2.671225218189 -0.111121565129 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 5.391050659746 1.367976510816 0.843756614749 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.390896262912 -1.368319918421 0.843738807190 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.370805815336 -4.730658222425 -0.111494951090 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.371362412557 4.730552009807 -0.111502626428 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 7.028976994182 2.327550260901 1.640983973875 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.028724048453 -2.328088547414 1.640933951941 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -0.916797938567 2.670705671998 -1.872309789610 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -1.136674985193 4.659399209039 -1.433006711459 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -2.225264444813 2.064309729117 -3.332120449586 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -0.916976801926 -2.670352060522 -1.872608027820 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -1.137063181190 -4.659026755215 -1.433323908948 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -2.225280456960 -2.063747193161 -3.332482820139 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -3.421787028771 0.000009447734 0.700091761286 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -2.686677641970 0.000048506500 3.288584453600 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -5.906820656921 -0.000136881784 -0.340780407966 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7126057671 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\cheletropic\TS_pm6.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) = 0.400173935390E-02 A.U. after 2 cycles NFock= 1 Conv=0.32D-09 -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=5.93D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.04D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.83D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.52D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.41D-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=2.82D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.92D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.46D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.98D-09 Max=4.03D-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 -1.10952 -1.09178 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 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 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09178 -1.03167 -0.99733 1 1 C 1S 0.01806 0.32673 -0.04902 0.17464 0.38236 2 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03732 3 1PY 0.00713 0.11650 -0.01664 0.06354 0.00332 4 1PZ -0.00276 -0.00815 0.00171 0.06944 -0.01755 5 2 C 1S 0.06067 0.41303 -0.05960 -0.25026 0.30071 6 1PX -0.02543 0.02945 -0.00347 0.18557 0.00027 7 1PY 0.01004 0.06034 -0.00581 -0.02708 -0.20439 8 1PZ 0.00350 0.03335 0.00416 0.06584 0.01898 9 3 C 1S 0.06067 0.41303 -0.05959 -0.25024 -0.30074 10 1PX -0.02543 0.02944 -0.00347 0.18557 -0.00027 11 1PY -0.01004 -0.06035 0.00581 0.02707 -0.20438 12 1PZ 0.00349 0.03335 0.00416 0.06584 -0.01899 13 4 C 1S 0.01806 0.32673 -0.04902 0.17466 -0.38235 14 1PX -0.00965 -0.01728 -0.00023 0.15218 0.03734 15 1PY -0.00713 -0.11650 0.01664 -0.06356 0.00331 16 1PZ -0.00276 -0.00814 0.00171 0.06943 0.01755 17 5 C 1S 0.00848 0.29617 -0.04784 0.38778 -0.17279 18 1PX -0.00569 -0.09897 0.01417 -0.03798 0.07632 19 1PY -0.00161 -0.04476 0.00723 -0.06443 -0.11992 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 21 6 C 1S 0.00848 0.29617 -0.04784 0.38777 0.17282 22 1PX -0.00569 -0.09896 0.01417 -0.03797 -0.07633 23 1PY 0.00162 0.04478 -0.00723 0.06444 -0.11990 24 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 25 7 H 1S 0.00608 0.09960 -0.01539 0.04584 0.17474 26 8 H 1S 0.00608 0.09960 -0.01539 0.04586 -0.17474 27 9 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 28 10 H 1S 0.00150 0.08381 -0.01418 0.14412 0.06975 29 11 C 1S 0.06749 0.19936 -0.05040 -0.31639 -0.30272 30 1PX -0.00850 0.08852 0.00021 -0.05476 -0.09979 31 1PY -0.02723 -0.06520 0.01343 0.07968 -0.00183 32 1PZ 0.01848 0.02933 0.00668 -0.00868 -0.03427 33 12 H 1S 0.02308 0.06507 -0.01685 -0.10628 -0.14077 34 13 H 1S 0.03844 0.06965 -0.03630 -0.14306 -0.09384 35 14 C 1S 0.06750 0.19937 -0.05042 -0.31642 0.30269 36 1PX -0.00850 0.08853 0.00021 -0.05478 0.09978 37 1PY 0.02723 0.06519 -0.01343 -0.07968 -0.00185 38 1PZ 0.01849 0.02934 0.00667 -0.00869 0.03428 39 15 H 1S 0.02308 0.06507 -0.01686 -0.10629 0.14076 40 16 H 1S 0.03844 0.06965 -0.03631 -0.14307 0.09383 41 17 S 1S 0.63389 -0.02778 -0.00742 -0.02251 0.00000 42 1PX -0.15141 0.12079 0.30237 -0.09624 0.00001 43 1PY -0.00001 0.00000 0.00002 0.00000 -0.04854 44 1PZ 0.14322 0.00138 0.36662 0.07500 0.00000 45 1D 0 0.04152 0.00558 0.07700 0.00422 0.00000 46 1D+1 0.07306 -0.01519 -0.00929 0.01605 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00366 48 1D+2 0.05204 -0.01260 -0.04377 0.00717 0.00000 49 1D-2 0.00001 0.00000 -0.00001 0.00000 -0.00448 50 18 O 1S 0.44563 0.02140 0.58785 0.06690 0.00001 51 1PX -0.09696 0.01912 -0.02876 -0.02637 0.00000 52 1PY -0.00001 0.00000 0.00000 0.00000 -0.01148 53 1PZ -0.24612 -0.00877 -0.18223 -0.00624 0.00000 54 19 O 1S 0.42851 -0.15837 -0.57015 0.08781 -0.00001 55 1PX 0.22784 -0.04865 -0.17944 0.00867 0.00000 56 1PY 0.00001 0.00000 -0.00001 0.00000 -0.01147 57 1PZ 0.12372 -0.03187 -0.04355 0.03046 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.28200 -0.18681 -0.29078 -0.12658 0.03964 2 1PX 0.16702 0.14968 -0.01806 0.26165 0.01085 3 1PY 0.01298 -0.01754 0.19787 0.01171 0.01227 4 1PZ 0.07694 0.07987 -0.01354 0.13107 0.01556 5 2 C 1S -0.13119 -0.19807 0.20640 -0.21134 -0.02954 6 1PX 0.15858 -0.21370 -0.04182 -0.13356 0.03355 7 1PY 0.08666 -0.07071 0.31044 0.12605 0.04753 8 1PZ 0.05866 -0.08261 -0.03364 -0.06275 0.05929 9 3 C 1S 0.13121 -0.19806 0.20640 0.21134 -0.02956 10 1PX -0.15857 -0.21370 -0.04185 0.13358 0.03353 11 1PY 0.08667 0.07074 -0.31043 0.12603 -0.04754 12 1PZ -0.05865 -0.08260 -0.03365 0.06275 0.05927 13 4 C 1S -0.28200 -0.18682 -0.29078 0.12658 0.03962 14 1PX -0.16703 0.14968 -0.01808 -0.26164 0.01088 15 1PY 0.01299 0.01753 -0.19786 0.01175 -0.01227 16 1PZ -0.07694 0.07987 -0.01354 -0.13106 0.01557 17 5 C 1S -0.28037 0.29489 0.10219 -0.24444 -0.03382 18 1PX 0.06406 0.15313 0.10912 -0.06758 -0.05675 19 1PY -0.18573 -0.11617 -0.20262 -0.15084 0.03126 20 1PZ 0.03184 0.07639 0.05056 -0.03386 -0.02281 21 6 C 1S 0.28036 0.29489 0.10219 0.24444 -0.03385 22 1PX -0.06408 0.15314 0.10914 0.06755 -0.05677 23 1PY -0.18572 0.11615 0.20261 -0.15085 -0.03124 24 1PZ -0.03184 0.07639 0.05056 0.03386 -0.02282 25 7 H 1S 0.11675 -0.07304 -0.24978 -0.06684 0.00924 26 8 H 1S -0.11675 -0.07304 -0.24978 0.06685 0.00923 27 9 H 1S -0.13797 0.18816 0.05355 -0.19401 -0.03997 28 10 H 1S 0.13796 0.18816 0.05355 0.19400 -0.03999 29 11 C 1S 0.35979 0.28079 -0.16838 -0.24340 -0.08830 30 1PX 0.03078 -0.10641 0.06143 0.20055 -0.06996 31 1PY 0.00315 0.01004 -0.17413 -0.06883 -0.05499 32 1PZ 0.00223 -0.04934 0.01182 0.08762 0.04781 33 12 H 1S 0.16442 0.13489 -0.18089 -0.15850 -0.06269 34 13 H 1S 0.14829 0.19273 -0.08305 -0.20663 -0.02087 35 14 C 1S -0.35980 0.28077 -0.16837 0.24339 -0.08834 36 1PX -0.03078 -0.10641 0.06145 -0.20056 -0.06993 37 1PY 0.00315 -0.01003 0.17413 -0.06880 0.05499 38 1PZ -0.00223 -0.04934 0.01183 -0.08763 0.04784 39 15 H 1S -0.16442 0.13488 -0.18089 0.15849 -0.06271 40 16 H 1S -0.14828 0.19272 -0.08304 0.20663 -0.02090 41 17 S 1S 0.00000 0.09479 -0.00699 0.00003 0.50448 42 1PX -0.00001 0.08007 0.00409 0.00001 0.06770 43 1PY 0.06997 0.00000 0.00000 -0.09161 0.00001 44 1PZ 0.00000 -0.07204 0.00409 -0.00001 -0.05752 45 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 46 1D+1 0.00000 -0.01224 0.00061 0.00000 -0.00939 47 1D-1 -0.00591 0.00000 0.00000 0.00685 0.00000 48 1D+2 0.00000 -0.01093 0.00657 0.00000 -0.00919 49 1D-2 0.00545 0.00000 0.00000 -0.00140 0.00000 50 18 O 1S 0.00000 -0.06139 -0.00523 -0.00003 -0.49784 51 1PX 0.00000 0.01718 0.00462 0.00000 -0.05776 52 1PY 0.01825 0.00000 0.00000 -0.03524 0.00000 53 1PZ 0.00000 -0.02297 -0.00206 -0.00002 -0.28196 54 19 O 1S 0.00001 -0.12085 0.02814 -0.00004 -0.49636 55 1PX 0.00000 0.02792 -0.00614 0.00002 0.26852 56 1PY 0.02048 0.00000 0.00000 -0.04505 0.00002 57 1PZ 0.00000 -0.02671 0.00337 0.00000 0.09319 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 1 1 C 1S 0.01672 0.07896 -0.18145 -0.00933 -0.01525 2 1PX -0.04766 0.24748 0.02733 0.03370 0.01266 3 1PY -0.28503 -0.10195 0.21384 0.04469 -0.11429 4 1PZ -0.00995 0.10541 0.01296 0.17776 -0.01100 5 2 C 1S 0.09118 -0.03618 0.20625 -0.06029 -0.03531 6 1PX -0.15952 -0.11665 -0.15307 -0.21488 -0.01697 7 1PY -0.08587 0.24198 -0.08107 -0.06331 -0.00560 8 1PZ -0.04433 -0.09972 -0.06036 0.19811 -0.05987 9 3 C 1S 0.09119 -0.03620 -0.20624 -0.06036 0.03521 10 1PX -0.15951 -0.11666 0.15310 -0.21487 0.01663 11 1PY 0.08589 -0.24197 -0.08106 0.06331 -0.00545 12 1PZ -0.04433 -0.09973 0.06032 0.19801 0.06017 13 4 C 1S 0.01672 0.07898 0.18145 -0.00933 0.01523 14 1PX -0.04762 0.24749 -0.02732 0.03373 -0.01264 15 1PY 0.28503 0.10194 0.21384 -0.04452 -0.11436 16 1PZ -0.00994 0.10540 -0.01300 0.17774 0.01127 17 5 C 1S 0.03379 -0.02860 -0.19131 0.01650 0.00966 18 1PX 0.29621 -0.09766 -0.13511 -0.17974 -0.05621 19 1PY 0.14648 0.28809 -0.08707 -0.01954 -0.00559 20 1PZ 0.15057 -0.05454 -0.06543 0.03370 -0.02082 21 6 C 1S 0.03379 -0.02858 0.19132 0.01654 -0.00963 22 1PX 0.29619 -0.09769 0.13514 -0.17978 0.05591 23 1PY -0.14651 -0.28808 -0.08707 0.01955 -0.00553 24 1PZ 0.15056 -0.05453 0.06542 0.03370 0.02087 25 7 H 1S 0.19060 0.09614 -0.24198 -0.03792 0.07539 26 8 H 1S 0.19060 0.09616 0.24197 -0.03779 -0.07545 27 9 H 1S 0.25359 0.00762 -0.21497 -0.09180 -0.03397 28 10 H 1S 0.25358 0.00763 0.21498 -0.09180 0.03380 29 11 C 1S -0.08111 -0.04421 0.01270 0.00110 -0.04274 30 1PX 0.23816 -0.12637 -0.26928 0.04894 -0.05438 31 1PY -0.09848 -0.28291 0.21981 -0.03975 -0.10457 32 1PZ 0.12291 -0.14871 -0.07482 0.26588 0.08002 33 12 H 1S -0.09785 -0.20745 0.16453 0.00659 -0.07718 34 13 H 1S -0.18430 0.16304 0.11140 -0.14585 -0.00847 35 14 C 1S -0.08111 -0.04421 -0.01270 0.00102 0.04275 36 1PX 0.23815 -0.12631 0.26932 0.04888 0.05448 37 1PY 0.09845 0.28295 0.21977 0.03986 -0.10450 38 1PZ 0.12293 -0.14871 0.07483 0.26608 -0.07961 39 15 H 1S -0.09784 -0.20747 -0.16452 0.00650 0.07718 40 16 H 1S -0.18430 0.16304 -0.11140 -0.14592 0.00824 41 17 S 1S 0.02244 -0.01769 0.00000 0.06094 0.00005 42 1PX -0.01030 0.08503 -0.00002 0.34070 0.00025 43 1PY -0.00001 0.00003 0.07808 -0.00046 0.57673 44 1PZ 0.05238 -0.11607 0.00001 -0.06295 -0.00002 45 1D 0 -0.00614 0.00691 0.00000 0.01577 0.00002 46 1D+1 -0.00178 0.00397 0.00000 0.03655 0.00003 47 1D-1 0.00000 0.00000 -0.00011 -0.00002 0.03167 48 1D+2 0.00764 -0.00208 0.00000 -0.01323 -0.00001 49 1D-2 0.00000 0.00000 -0.00735 0.00003 -0.03646 50 18 O 1S -0.07527 0.11330 -0.00001 -0.08088 -0.00009 51 1PX -0.02534 0.09337 -0.00002 0.27960 0.00019 52 1PY -0.00001 0.00002 0.05236 -0.00042 0.52313 53 1PZ -0.05542 0.07522 -0.00001 -0.23665 -0.00023 54 19 O 1S 0.00107 0.04713 0.00000 0.25079 0.00022 55 1PX -0.01097 -0.00070 -0.00001 -0.22714 -0.00025 56 1PY 0.00000 0.00002 0.06699 -0.00045 0.52592 57 1PZ 0.05000 -0.11840 0.00002 -0.28904 -0.00023 16 17 18 19 20 O O O O O Eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 1 1 C 1S -0.02031 0.05665 -0.01017 0.06311 -0.04856 2 1PX 0.20071 0.02373 0.08505 0.07421 0.08907 3 1PY 0.04797 0.44862 0.03085 -0.09144 0.09202 4 1PZ 0.03043 -0.00962 0.08722 -0.00094 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0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.20228 47 1D-1 0.00000 0.05505 48 1D+2 0.00000 0.00000 0.06772 49 1D-2 0.00000 0.00000 0.00000 0.04651 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87481 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.66811 52 1PY 0.00000 1.63619 53 1PZ 0.00000 0.00000 1.46482 54 19 O 1S 0.00000 0.00000 0.00000 1.87419 55 1PX 0.00000 0.00000 0.00000 0.00000 1.51513 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.64442 57 1PZ 0.00000 1.63914 Gross orbital populations: 1 1 1 C 1S 1.11069 2 1PX 0.98471 3 1PY 1.07192 4 1PZ 1.00485 5 2 C 1S 1.08973 6 1PX 0.94268 7 1PY 0.95306 8 1PZ 0.96333 9 3 C 1S 1.08973 10 1PX 0.94268 11 1PY 0.95305 12 1PZ 0.96332 13 4 C 1S 1.11069 14 1PX 0.98471 15 1PY 1.07192 16 1PZ 1.00485 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99097 20 1PZ 0.99167 21 6 C 1S 1.10810 22 1PX 1.03476 23 1PY 0.99098 24 1PZ 0.99167 25 7 H 1S 0.84451 26 8 H 1S 0.84451 27 9 H 1S 0.84977 28 10 H 1S 0.84977 29 11 C 1S 1.13338 30 1PX 1.05872 31 1PY 1.13172 32 1PZ 1.08882 33 12 H 1S 0.83411 34 13 H 1S 0.82430 35 14 C 1S 1.13338 36 1PX 1.05871 37 1PY 1.13173 38 1PZ 1.08881 39 15 H 1S 0.83412 40 16 H 1S 0.82430 41 17 S 1S 1.80176 42 1PX 0.81609 43 1PY 0.75529 44 1PZ 0.80753 45 1D 0 0.10733 46 1D+1 0.20228 47 1D-1 0.05505 48 1D+2 0.06772 49 1D-2 0.04651 50 18 O 1S 1.87481 51 1PX 1.66811 52 1PY 1.63619 53 1PZ 1.46482 54 19 O 1S 1.87419 55 1PX 1.51513 56 1PY 1.64442 57 1PZ 1.63914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172168 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948809 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948786 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172172 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125509 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125513 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844514 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849773 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412646 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834115 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824302 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412630 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834115 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659560 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643920 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672885 Mulliken charges: 1 1 C -0.172168 2 C 0.051191 3 C 0.051214 4 C -0.172172 5 C -0.125509 6 C -0.125513 7 H 0.155486 8 H 0.155486 9 H 0.150227 10 H 0.150227 11 C -0.412646 12 H 0.165885 13 H 0.175698 14 C -0.412630 15 H 0.165885 16 H 0.175703 17 S 1.340440 18 O -0.643920 19 O -0.672885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016682 2 C 0.051191 3 C 0.051214 4 C -0.016685 5 C 0.024718 6 C 0.024714 11 C -0.071062 14 C -0.071043 17 S 1.340440 18 O -0.643920 19 O -0.672885 APT charges: 1 1 C -0.166457 2 C -0.082041 3 C -0.081975 4 C -0.166464 5 C -0.161556 6 C -0.161578 7 H 0.179003 8 H 0.179007 9 H 0.190462 10 H 0.190463 11 C -0.264660 12 H 0.220281 13 H 0.123247 14 C -0.264625 15 H 0.220274 16 H 0.123257 17 S 1.671584 18 O -0.792390 19 O -0.955884 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012546 2 C -0.082041 3 C -0.081975 4 C 0.012543 5 C 0.028907 6 C 0.028886 11 C 0.078867 14 C 0.078906 17 S 1.671584 18 O -0.792390 19 O -0.955884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2222 Y= 0.0001 Z= -1.9532 Tot= 3.7680 N-N= 3.377126057671D+02 E-N=-6.035241294355D+02 KE=-3.434125552907D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179093 -0.911280 2 O -1.109519 -1.101019 3 O -1.091784 -0.871268 4 O -1.031674 -1.024894 5 O -0.997326 -1.002860 6 O -0.910143 -0.910248 7 O -0.858973 -0.859478 8 O -0.782179 -0.777058 9 O -0.736733 -0.735604 10 O -0.731251 -0.607867 11 O -0.640870 -0.624416 12 O -0.619889 -0.575840 13 O -0.601197 -0.606866 14 O -0.554959 -0.472081 15 O -0.552544 -0.403009 16 O -0.541594 -0.426795 17 O -0.537174 -0.519991 18 O -0.532717 -0.426762 19 O -0.521922 -0.533827 20 O -0.512253 -0.481297 21 O -0.481914 -0.442139 22 O -0.466791 -0.448289 23 O -0.443618 -0.438850 24 O -0.435140 -0.269252 25 O -0.431656 -0.268669 26 O -0.415217 -0.381817 27 O -0.398901 -0.404878 28 O -0.329451 -0.290270 29 O -0.329428 -0.354003 30 V -0.054841 -0.293508 31 V -0.015584 -0.176841 32 V 0.016250 -0.263527 33 V 0.027783 -0.230581 34 V 0.046747 -0.097459 35 V 0.082053 -0.238586 36 V 0.102038 -0.037341 37 V 0.130768 -0.214235 38 V 0.134065 -0.206934 39 V 0.148558 -0.229272 40 V 0.159656 -0.196001 41 V 0.169935 -0.217928 42 V 0.175798 -0.197582 43 V 0.183566 -0.207583 44 V 0.196614 -0.235345 45 V 0.197517 -0.222740 46 V 0.201912 -0.240600 47 V 0.204241 -0.244158 48 V 0.208170 -0.268416 49 V 0.213879 -0.230418 50 V 0.215101 -0.230320 51 V 0.215317 -0.232412 52 V 0.220597 -0.224932 53 V 0.289531 -0.077381 54 V 0.292937 -0.123733 55 V 0.301224 -0.085606 56 V 0.302108 -0.106764 57 V 0.337418 -0.036233 Total kinetic energy from orbitals=-3.434125552907D+01 Exact polarizability: 160.785 0.002 107.371 19.754 0.001 61.764 Approx polarizability: 131.070 0.001 83.335 27.278 0.001 56.607 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 --- -486.7155 -1.3708 -1.0672 -0.0181 0.1232 0.8899 Low frequencies --- 2.2704 73.6373 77.7571 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2104043 77.6405201 29.4634632 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 -- -486.7155 73.6373 77.7571 Red. masses -- 5.9714 7.6309 6.2045 Frc consts -- 0.8334 0.0244 0.0221 IR Inten -- 10.2160 3.4691 1.5937 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 -0.10 0.00 0.02 -0.11 0.05 0.21 2 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 -0.03 0.04 0.06 3 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 0.03 0.04 -0.06 4 6 0.02 0.01 0.03 -0.10 0.00 0.02 0.11 0.05 -0.21 5 6 -0.01 0.02 0.01 -0.19 0.00 0.21 0.07 0.04 -0.13 6 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 -0.07 0.04 0.13 7 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 -0.20 0.05 0.39 8 1 0.02 0.02 0.02 -0.09 0.00 -0.01 0.20 0.05 -0.39 9 1 0.01 -0.01 0.01 -0.26 0.00 0.35 0.12 0.04 -0.24 10 1 0.01 0.01 0.01 -0.26 0.00 0.35 -0.12 0.04 0.24 11 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 0.05 0.07 -0.05 12 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 0.10 0.08 -0.10 13 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 -0.04 0.04 0.05 14 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 -0.05 0.07 0.05 15 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 -0.10 0.08 0.10 16 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 0.04 0.04 -0.05 17 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 -0.03 0.00 18 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 -0.42 0.00 19 8 -0.04 0.00 -0.03 -0.02 0.00 0.25 0.00 0.16 0.00 4 5 6 A A A Frequencies -- 97.9788 149.9369 165.3804 Red. masses -- 6.5293 10.1522 4.0958 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4860 4.9925 16.4791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 2 6 -0.05 0.10 0.01 0.04 0.00 0.17 0.03 -0.02 -0.05 3 6 0.05 0.10 -0.01 0.04 0.00 0.17 -0.03 -0.02 0.05 4 6 0.15 0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 5 6 0.08 -0.08 -0.06 0.18 0.00 -0.10 0.04 0.01 -0.10 6 6 -0.08 -0.08 0.06 0.18 0.00 -0.10 -0.04 0.01 0.10 7 1 -0.28 0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 8 1 0.28 0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 9 1 0.16 -0.14 -0.13 0.25 0.00 -0.25 0.10 0.02 -0.25 10 1 -0.16 -0.14 0.13 0.25 0.00 -0.25 -0.10 0.02 0.25 11 6 0.09 0.18 0.04 0.08 0.00 0.04 -0.12 -0.05 0.25 12 1 0.17 0.18 0.07 0.06 0.00 0.03 -0.14 -0.08 0.40 13 1 0.01 0.22 0.10 0.17 0.00 -0.03 -0.11 0.07 0.19 14 6 -0.09 0.18 -0.04 0.08 0.00 0.04 0.12 -0.05 -0.25 15 1 -0.17 0.18 -0.07 0.06 0.00 0.03 0.14 -0.08 -0.40 16 1 -0.01 0.22 -0.10 0.17 0.00 -0.03 0.11 0.07 -0.19 17 16 0.00 -0.01 0.00 -0.21 0.00 -0.17 0.00 -0.08 0.00 18 8 0.00 0.12 0.00 0.17 0.00 -0.27 0.00 0.15 0.00 19 8 0.00 -0.45 0.00 -0.38 0.00 0.25 0.00 0.11 0.00 7 8 9 A A A Frequencies -- 227.6376 241.4533 287.6836 Red. masses -- 5.2892 13.2229 3.8464 Frc consts -- 0.1615 0.4542 0.1876 IR Inten -- 5.2487 83.8506 24.9315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 0.18 -0.06 0.04 -0.04 -0.04 -0.01 0.11 2 6 -0.13 -0.01 0.15 -0.04 0.11 0.03 0.03 0.01 0.01 3 6 -0.13 0.01 0.15 0.04 0.11 -0.03 0.03 -0.01 0.01 4 6 -0.14 0.01 0.18 0.06 0.04 0.04 -0.04 0.01 0.11 5 6 0.01 0.00 -0.15 0.01 -0.02 0.06 0.03 0.00 -0.05 6 6 0.01 0.00 -0.15 -0.01 -0.02 -0.06 0.03 0.00 -0.05 7 1 -0.24 0.00 0.37 -0.09 0.04 -0.10 -0.12 -0.01 0.26 8 1 -0.24 0.00 0.37 0.09 0.04 0.10 -0.12 0.01 0.26 9 1 0.09 0.00 -0.32 -0.01 -0.07 0.15 0.06 0.00 -0.11 10 1 0.09 0.00 -0.32 0.01 -0.07 -0.15 0.06 0.00 -0.11 11 6 -0.04 0.05 -0.03 0.15 0.15 -0.19 0.01 -0.13 -0.18 12 1 -0.02 0.07 -0.11 0.17 0.17 -0.30 -0.11 -0.11 -0.33 13 1 -0.02 0.01 -0.03 -0.02 0.05 0.03 0.15 -0.28 -0.25 14 6 -0.04 -0.05 -0.03 -0.15 0.15 0.19 0.01 0.13 -0.18 15 1 -0.02 -0.07 -0.11 -0.17 0.17 0.30 -0.11 0.11 -0.33 16 1 -0.02 -0.01 -0.03 0.02 0.05 -0.03 0.15 0.28 -0.25 17 16 0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 -0.02 18 8 0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 0.08 19 8 0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 0.17 10 11 12 A A A Frequencies -- 366.2306 410.2159 442.5189 Red. masses -- 3.6329 2.5421 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4899 0.5061 0.9945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 2 6 -0.05 0.00 -0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 3 6 -0.05 0.00 -0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 4 6 -0.06 -0.02 0.03 0.03 0.02 0.08 0.08 0.01 -0.10 5 6 -0.03 0.00 -0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 6 6 -0.03 0.00 -0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 7 1 -0.10 0.02 0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 8 1 -0.10 -0.02 0.13 0.12 0.02 0.15 0.20 0.01 -0.14 9 1 -0.03 0.00 -0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 10 1 -0.03 0.00 -0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 11 6 0.07 0.22 0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 12 1 0.27 0.21 0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 13 1 -0.05 0.46 0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 14 6 0.07 -0.22 0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 15 1 0.27 -0.21 0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 16 1 -0.05 -0.46 0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 17 16 0.11 0.00 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 18 8 -0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2816 486.3405 558.3637 Red. masses -- 2.9832 4.8320 6.7789 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1099 0.3612 1.1516 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 0.05 0.35 0.01 2 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 -0.16 0.02 -0.05 3 6 -0.10 0.01 0.23 0.18 -0.02 0.09 -0.16 -0.02 -0.05 4 6 0.05 0.03 -0.11 0.16 0.11 0.05 0.05 -0.35 0.01 5 6 -0.04 0.00 0.03 0.14 0.13 0.10 0.25 -0.02 0.12 6 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 0.25 0.02 0.12 7 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 0.06 0.33 -0.03 8 1 0.24 0.03 -0.49 0.08 0.10 -0.02 0.06 -0.33 -0.03 9 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 0.14 0.20 0.05 10 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 0.14 -0.20 0.05 11 6 0.00 0.03 -0.04 0.12 -0.17 0.06 -0.14 0.05 -0.08 12 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 -0.10 13 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 -0.15 0.06 -0.08 14 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 -0.14 -0.05 -0.08 15 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 -0.10 16 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 -0.15 -0.06 -0.08 17 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 16 17 18 A A A Frequencies -- 708.2521 729.4375 741.3212 Red. masses -- 3.1355 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0286 3.3438 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.04 -0.02 0.01 0.02 0.01 0.00 0.01 2 6 -0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 3 6 0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.00 0.02 0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 5 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 -0.01 0.00 6 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 -0.01 0.00 7 1 0.20 0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 8 1 -0.20 0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 9 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 -0.02 0.01 -0.01 10 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 0.02 0.01 0.01 11 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 12 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 13 1 -0.16 0.06 0.12 0.27 0.15 -0.32 0.28 0.17 -0.34 14 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 15 1 -0.02 -0.06 -0.17 -0.19 0.10 0.38 0.22 -0.13 -0.45 16 1 0.16 0.06 -0.12 0.27 -0.15 -0.31 -0.28 0.17 0.34 17 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0158 820.6276 859.5277 Red. masses -- 1.2593 5.6164 2.7379 Frc consts -- 0.4904 2.2284 1.1918 IR Inten -- 73.9808 2.3842 6.3421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 -0.09 0.14 -0.05 2 6 0.02 0.00 -0.05 0.11 -0.01 0.05 0.03 0.13 0.05 3 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 0.03 -0.13 0.05 4 6 -0.03 0.00 0.06 0.06 -0.22 0.03 -0.09 -0.14 -0.05 5 6 -0.02 0.00 0.05 0.27 0.16 0.13 -0.05 -0.03 -0.03 6 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 -0.05 0.03 -0.03 7 1 0.12 0.00 -0.26 0.06 -0.20 0.09 -0.20 0.14 -0.09 8 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 -0.20 -0.14 -0.09 9 1 0.24 0.00 -0.49 0.29 0.05 0.14 -0.14 0.10 0.00 10 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 -0.14 -0.10 0.00 11 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 0.10 -0.10 0.03 12 1 0.13 0.02 -0.11 -0.06 0.03 0.09 0.53 -0.03 -0.04 13 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 0.13 0.14 -0.07 14 6 0.00 0.03 0.02 0.14 0.05 0.08 0.10 0.10 0.03 15 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 0.53 0.03 -0.04 16 1 -0.20 0.04 0.20 0.22 0.25 0.07 0.13 -0.14 -0.07 17 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 894.3113 944.5299 955.8850 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1304 5.6581 7.1883 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.10 0.02 -0.06 0.05 0.04 -0.09 0.00 2 6 -0.03 0.00 0.06 -0.02 0.01 0.01 -0.04 0.02 0.05 3 6 0.03 0.00 -0.06 -0.02 -0.01 0.01 0.04 0.02 -0.05 4 6 -0.03 0.03 0.10 0.02 0.06 0.05 -0.04 -0.09 0.00 5 6 -0.03 -0.01 0.06 0.04 0.02 -0.02 -0.02 0.02 0.03 6 6 0.03 -0.01 -0.06 0.04 -0.02 -0.02 0.02 0.02 -0.03 7 1 -0.27 0.03 0.48 0.13 -0.06 -0.15 0.05 -0.08 0.11 8 1 0.27 0.03 -0.48 0.13 0.06 -0.15 -0.05 -0.08 -0.11 9 1 0.16 -0.03 -0.31 -0.04 -0.04 0.22 0.03 0.14 -0.20 10 1 -0.16 -0.03 0.31 -0.04 0.04 0.22 -0.03 0.14 0.20 11 6 -0.01 -0.03 -0.01 -0.05 -0.07 -0.07 0.04 0.07 0.07 12 1 0.11 -0.02 0.06 0.31 -0.05 0.20 -0.33 0.06 -0.21 13 1 -0.14 0.08 0.08 -0.30 0.39 0.01 0.30 -0.39 -0.01 14 6 0.01 -0.03 0.01 -0.05 0.07 -0.07 -0.04 0.07 -0.07 15 1 -0.11 -0.02 -0.06 0.31 0.05 0.20 0.33 0.06 0.21 16 1 0.14 0.08 -0.08 -0.30 -0.39 0.01 -0.30 -0.39 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6662 976.2045 985.6479 Red. masses -- 1.6689 2.9038 1.6946 Frc consts -- 0.8999 1.6304 0.9700 IR Inten -- 21.3404 194.9120 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 0.05 -0.01 -0.08 2 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 -0.01 0.00 0.03 3 6 -0.01 0.00 0.01 0.03 0.02 -0.05 0.01 0.00 -0.03 4 6 0.06 0.04 -0.08 -0.04 0.00 0.07 -0.05 -0.01 0.08 5 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 0.06 0.00 -0.13 6 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 -0.06 0.00 0.13 7 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 -0.15 -0.01 0.33 8 1 -0.17 0.03 0.43 0.19 0.01 -0.30 0.15 -0.01 -0.33 9 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 -0.26 0.03 0.51 10 1 0.19 0.03 -0.32 -0.08 0.01 0.17 0.26 0.03 -0.51 11 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 0.01 0.01 0.01 12 1 0.18 0.05 -0.07 0.02 0.15 -0.39 -0.06 0.00 -0.02 13 1 0.04 0.21 -0.16 0.25 -0.06 -0.17 0.02 -0.07 0.03 14 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 -0.01 0.01 -0.01 15 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 0.06 0.00 0.02 16 1 0.03 -0.22 -0.16 0.25 0.06 -0.17 -0.02 -0.07 -0.03 17 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 18 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 19 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1341 1049.1260 1103.5110 Red. masses -- 1.7313 1.1966 1.8017 Frc consts -- 1.0720 0.7760 1.2927 IR Inten -- 38.3731 2.1934 3.3075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 -0.02 -0.06 -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 0.00 0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 4 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 0.03 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 0.03 7 1 -0.09 0.03 0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 8 1 -0.09 -0.03 0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 9 1 -0.02 0.05 -0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 10 1 -0.02 -0.05 -0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 11 6 0.07 -0.02 -0.04 0.06 0.02 -0.06 0.00 0.01 0.01 12 1 -0.25 -0.15 0.35 -0.29 -0.11 0.31 -0.04 0.01 -0.03 13 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 14 6 0.07 0.02 -0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 15 1 -0.25 0.15 0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 16 1 -0.30 0.19 0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 17 16 0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0151 1193.3599 1223.1818 Red. masses -- 1.3488 1.0583 17.7481 Frc consts -- 1.0786 0.8880 15.6453 IR Inten -- 11.2423 1.5611 220.8417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 2 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 3 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 4 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 -0.30 -0.05 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 8 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 9 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 10 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 11 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 12 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 13 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 14 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 15 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 16 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 34 35 36 A A A Frequencies -- 1268.8134 1304.7034 1314.1179 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4124 56.0374 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.04 0.03 -0.02 0.01 0.02 0.00 2 6 0.05 -0.08 0.03 -0.02 -0.05 0.00 0.06 -0.01 0.03 3 6 -0.05 -0.08 -0.03 0.02 -0.05 0.00 0.06 0.01 0.03 4 6 -0.01 0.03 0.00 0.04 0.03 0.02 0.01 -0.02 0.00 5 6 0.00 0.03 0.00 0.00 -0.02 0.00 -0.01 -0.05 -0.01 6 6 0.00 0.03 0.00 0.00 -0.02 0.00 -0.01 0.05 -0.01 7 1 -0.61 0.04 -0.29 0.00 0.02 0.00 -0.18 0.02 -0.09 8 1 0.61 0.04 0.29 0.00 0.02 0.00 -0.18 -0.02 -0.09 9 1 0.05 -0.07 0.02 -0.10 0.20 -0.05 -0.05 0.03 -0.02 10 1 -0.05 -0.07 -0.02 0.10 0.20 0.05 -0.05 -0.03 -0.02 11 6 0.00 0.03 0.01 0.01 0.00 0.01 0.02 -0.01 0.00 12 1 -0.07 0.01 0.00 -0.43 0.01 -0.28 -0.38 0.01 -0.26 13 1 0.05 -0.12 0.00 -0.15 0.39 -0.02 -0.19 0.45 0.00 14 6 0.00 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.01 0.00 15 1 0.07 0.01 0.00 0.43 0.01 0.28 -0.38 -0.01 -0.26 16 1 -0.05 -0.12 0.00 0.15 0.39 0.02 -0.19 -0.45 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7707 1381.9396 1449.3244 Red. masses -- 2.0053 1.9509 6.6480 Frc consts -- 2.1685 2.1952 8.2276 IR Inten -- 0.1100 1.9065 28.9085 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 2 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 3 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 4 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 5 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 6 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 7 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 8 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 9 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 10 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 11 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 12 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 13 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 14 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 15 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 16 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.3725 1640.5904 1651.9962 Red. masses -- 7.0140 9.5787 9.8628 Frc consts -- 9.7038 15.1899 15.8588 IR Inten -- 73.3690 3.5674 2.3335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 0.29 0.21 0.14 2 6 0.28 0.26 0.09 0.43 0.17 0.16 0.14 0.06 0.05 3 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 0.14 -0.06 0.05 4 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 0.29 -0.21 0.14 5 6 0.08 -0.02 0.04 0.08 -0.05 0.04 -0.28 0.32 -0.14 6 6 0.08 0.02 0.04 -0.08 -0.05 -0.04 -0.28 -0.32 -0.14 7 1 0.24 -0.04 0.09 0.09 0.03 0.03 0.04 0.18 0.01 8 1 0.24 0.04 0.09 -0.09 0.03 -0.03 0.04 -0.18 0.01 9 1 0.10 -0.08 0.04 0.00 0.12 0.01 -0.19 0.04 -0.10 10 1 0.10 0.08 0.04 0.00 0.12 -0.01 -0.19 -0.04 -0.10 11 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 -0.13 0.07 -0.05 12 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 0.01 0.06 0.03 13 1 -0.24 -0.21 0.14 0.18 0.11 0.07 -0.08 -0.04 -0.04 14 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 -0.13 -0.07 -0.05 15 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 0.01 -0.06 0.03 16 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 -0.08 0.04 -0.04 17 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2799 2698.7248 2702.1248 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7117 IR Inten -- 0.4877 17.2433 90.0423 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 0.16 0.18 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 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.16 -0.18 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 -0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.17 -0.03 0.00 -0.03 0.00 0.00 0.02 0.00 8 1 0.08 0.17 0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 9 1 0.03 0.27 0.02 0.01 0.01 0.00 0.00 0.00 0.00 10 1 -0.03 0.27 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 -0.01 0.02 -0.01 -0.03 -0.04 -0.04 -0.03 -0.04 -0.04 12 1 0.01 0.02 0.00 -0.07 0.36 0.07 -0.07 0.38 0.07 13 1 -0.01 0.00 0.02 0.39 0.15 0.42 0.38 0.14 0.41 14 6 0.01 0.02 0.01 0.03 -0.04 0.04 -0.03 0.04 -0.04 15 1 -0.01 0.02 0.00 0.07 0.36 -0.07 -0.07 -0.38 0.07 16 1 0.01 0.00 -0.02 -0.39 0.15 -0.42 0.38 -0.14 0.42 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0345 2748.4185 2753.7097 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4783 53.1489 58.9312 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 5 6 0.03 0.02 0.02 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 6 6 -0.03 0.02 -0.02 -0.03 0.01 -0.01 0.03 -0.02 0.01 7 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 8 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 9 1 -0.42 -0.24 -0.21 0.33 0.19 0.16 0.36 0.20 0.17 10 1 0.42 -0.24 0.21 0.33 -0.19 0.16 -0.36 0.20 -0.17 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 1 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.16 -0.04 13 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.08 0.04 0.09 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.16 0.04 16 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.08 0.04 -0.09 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0122 2761.6547 2770.5845 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1004 249.3873 21.1314 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 5 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 6 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 7 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 8 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 9 1 0.10 0.06 0.05 0.43 0.25 0.21 0.16 0.09 0.08 10 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 11 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 12 1 -0.07 0.56 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 13 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 14 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 15 1 0.07 0.56 -0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 16 1 0.23 -0.11 0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.001462574.028502756.78460 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 -0.00001 Z -0.02126 0.00001 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): 2.00526 0.70113 0.65465 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.8 (Joules/Mol) 82.55397 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.95 111.87 140.97 215.73 237.95 (Kelvin) 327.52 347.40 413.91 526.92 590.21 636.69 646.42 699.73 803.36 1019.02 1049.50 1066.59 1169.75 1180.70 1236.67 1286.71 1358.97 1375.30 1376.43 1404.54 1418.13 1474.94 1509.46 1587.70 1676.19 1716.98 1759.88 1825.54 1877.17 1890.72 1949.21 1988.30 2085.25 2204.74 2360.44 2376.85 2488.05 3882.86 3887.75 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095061 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.776 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.275 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 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 1.362 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 0.188471D-43 -43.724757 -100.679973 Total V=0 0.613270D+17 16.787652 38.654997 Vib (Bot) 0.243362D-57 -57.613747 -132.660554 Vib (Bot) 1 0.279938D+01 0.447061 1.029397 Vib (Bot) 2 0.264946D+01 0.423157 0.974355 Vib (Bot) 3 0.209543D+01 0.321272 0.739756 Vib (Bot) 4 0.135239D+01 0.131101 0.301871 Vib (Bot) 5 0.122037D+01 0.086493 0.199158 Vib (Bot) 6 0.866118D+00 -0.062423 -0.143734 Vib (Bot) 7 0.811547D+00 -0.090686 -0.208813 Vib (Bot) 8 0.665572D+00 -0.176805 -0.407109 Vib (Bot) 9 0.498391D+00 -0.302430 -0.696371 Vib (Bot) 10 0.431221D+00 -0.365300 -0.841135 Vib (Bot) 11 0.389868D+00 -0.409082 -0.941946 Vib (Bot) 12 0.381915D+00 -0.418034 -0.962558 Vib (Bot) 13 0.342013D+00 -0.465958 -1.072907 Vib (Bot) 14 0.278797D+00 -0.554712 -1.277272 Vib (V=0) 0.791884D+03 2.898662 6.674415 Vib (V=0) 1 0.334368D+01 0.524225 1.207072 Vib (V=0) 2 0.319622D+01 0.504637 1.161970 Vib (V=0) 3 0.265425D+01 0.423942 0.976163 Vib (V=0) 4 0.194186D+01 0.288217 0.663644 Vib (V=0) 5 0.181883D+01 0.259792 0.598194 Vib (V=0) 6 0.150008D+01 0.176114 0.405519 Vib (V=0) 7 0.145321D+01 0.162328 0.373775 Vib (V=0) 8 0.133246D+01 0.124653 0.287025 Vib (V=0) 9 0.120597D+01 0.081336 0.187284 Vib (V=0) 10 0.116027D+01 0.064558 0.148649 Vib (V=0) 11 0.113403D+01 0.054626 0.125780 Vib (V=0) 12 0.112917D+01 0.052761 0.121486 Vib (V=0) 13 0.110578D+01 0.043670 0.100553 Vib (V=0) 14 0.107248D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904641D+06 5.956476 13.715293 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001004 0.000000095 -0.000002256 2 6 -0.000003472 -0.000002633 0.000002056 3 6 -0.000008611 0.000003584 0.000001480 4 6 -0.000001174 0.000001008 -0.000000579 5 6 0.000000605 -0.000001644 -0.000001245 6 6 0.000000081 0.000001267 0.000000094 7 1 -0.000000261 0.000000134 0.000000322 8 1 -0.000000407 -0.000000315 0.000001047 9 1 0.000000105 -0.000000125 -0.000000445 10 1 -0.000000267 0.000000143 0.000000540 11 6 0.000008225 -0.000001405 -0.000006991 12 1 -0.000000212 -0.000002142 0.000004451 13 1 -0.000000262 -0.000000472 0.000000786 14 6 0.000005536 0.000001449 0.000000963 15 1 -0.000000501 0.000000275 -0.000000003 16 1 -0.000000538 -0.000000958 0.000001120 17 16 -0.000002374 0.000001579 0.000001163 18 8 0.000000999 -0.000001048 -0.000001316 19 8 0.000001525 0.000001208 -0.000001185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008611 RMS 0.000002400 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008199 RMS 0.000001171 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 --- -0.04198 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01480 0.01735 0.01964 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 0.12196 0.12765 Eigenvalues --- 0.14794 0.14944 0.16010 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27065 0.27391 0.27709 Eigenvalues --- 0.27990 0.31690 0.35718 0.39204 0.42878 Eigenvalues --- 0.49758 0.52288 0.57013 0.60770 0.63732 Eigenvalues --- 0.70469 Eigenvectors required to have negative eigenvalues: R15 R18 D24 D17 D27 1 -0.56796 -0.56794 -0.24224 0.24224 -0.19985 D14 A31 A24 A30 R7 1 0.19984 0.12036 0.10382 0.10380 0.09791 Angle between quadratic step and forces= 61.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R2 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R3 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R4 2.75870 0.00000 0.00000 0.00000 0.00000 2.75870 R5 2.59704 0.00000 0.00000 -0.00001 -0.00001 2.59703 R6 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R7 2.59704 -0.00001 0.00000 -0.00001 -0.00001 2.59703 R8 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R9 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.73630 0.00000 0.00000 0.00000 0.00000 2.73629 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R15 4.47491 0.00000 0.00000 -0.00007 -0.00007 4.47484 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R18 4.47478 0.00000 0.00000 0.00005 0.00005 4.47484 R19 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 R20 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A3 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A4 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A6 2.09114 0.00000 0.00000 0.00001 0.00001 2.09115 A7 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.09113 0.00000 0.00000 0.00002 0.00002 2.09115 A9 2.11852 0.00000 0.00000 -0.00001 -0.00001 2.11851 A10 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A11 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A12 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A15 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A19 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A20 2.16689 0.00000 0.00000 0.00001 0.00001 2.16689 A21 1.59439 0.00000 0.00000 0.00001 0.00001 1.59440 A22 1.95089 0.00000 0.00000 0.00003 0.00003 1.95092 A23 1.97799 0.00000 0.00000 -0.00011 -0.00011 1.97789 A24 1.44611 0.00000 0.00000 0.00003 0.00003 1.44614 A25 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A26 2.16687 0.00000 0.00000 0.00002 0.00002 2.16689 A27 1.59440 0.00000 0.00000 0.00001 0.00001 1.59440 A28 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A29 1.97785 0.00000 0.00000 0.00003 0.00003 1.97789 A30 1.44621 0.00000 0.00000 -0.00006 -0.00006 1.44614 A31 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A32 1.98236 0.00000 0.00000 0.00005 0.00005 1.98242 A33 1.86949 0.00000 0.00000 -0.00008 -0.00008 1.86940 A34 1.98248 0.00000 0.00000 -0.00006 -0.00006 1.98242 A35 1.86936 0.00000 0.00000 0.00004 0.00004 1.86940 A36 2.24416 0.00000 0.00000 0.00003 0.00003 2.24419 D1 -0.02536 0.00000 0.00000 0.00002 0.00002 -0.02534 D2 -2.98481 0.00000 0.00000 -0.00002 -0.00002 -2.98483 D3 3.13340 0.00000 0.00000 0.00001 0.00001 3.13341 D4 0.17395 0.00000 0.00000 -0.00003 -0.00003 0.17392 D5 0.02599 0.00000 0.00000 0.00001 0.00001 0.02600 D6 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D7 -3.13351 0.00000 0.00000 0.00002 0.00002 -3.13348 D8 0.00301 0.00000 0.00000 0.00001 0.00001 0.00302 D9 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D10 -2.96234 0.00000 0.00000 -0.00010 -0.00010 -2.96244 D11 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D12 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D13 0.09456 0.00000 0.00000 0.00007 0.00007 0.09463 D14 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D15 2.16286 0.00000 0.00000 0.00012 0.00012 2.16298 D16 -2.86160 0.00000 0.00000 0.00003 0.00003 -2.86157 D17 0.64289 0.00000 0.00000 0.00001 0.00001 0.64290 D18 -0.79330 0.00000 0.00000 0.00008 0.00008 -0.79322 D19 0.02525 0.00000 0.00000 0.00009 0.00009 0.02534 D20 -3.13349 0.00000 0.00000 0.00008 0.00008 -3.13341 D21 2.98470 0.00000 0.00000 0.00013 0.00013 2.98483 D22 -0.17404 0.00000 0.00000 0.00012 0.00012 -0.17392 D23 2.86167 0.00000 0.00000 -0.00010 -0.00010 2.86157 D24 -0.64289 0.00000 0.00000 -0.00002 -0.00002 -0.64290 D25 0.79319 0.00000 0.00000 0.00003 0.00003 0.79322 D26 -0.09449 0.00000 0.00000 -0.00013 -0.00013 -0.09463 D27 2.68414 0.00000 0.00000 -0.00005 -0.00005 2.68408 D28 -2.16297 0.00000 0.00000 -0.00001 -0.00001 -2.16298 D29 -0.02594 0.00000 0.00000 -0.00006 -0.00006 -0.02600 D30 3.12073 0.00000 0.00000 -0.00005 -0.00005 3.12068 D31 3.13354 0.00000 0.00000 -0.00005 -0.00005 3.13348 D32 -0.00298 0.00000 0.00000 -0.00004 -0.00004 -0.00302 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D34 -3.13672 0.00000 0.00000 0.00002 0.00002 -3.13670 D35 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D36 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D37 -0.87975 0.00000 0.00000 0.00002 0.00002 -0.87973 D38 1.02181 0.00000 0.00000 -0.00005 -0.00005 1.02176 D39 -2.68147 0.00000 0.00000 -0.00005 -0.00005 -2.68151 D40 -3.06240 0.00000 0.00000 0.00007 0.00007 -3.06233 D41 -1.16084 0.00000 0.00000 0.00000 0.00000 -1.16084 D42 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 D43 1.28906 0.00000 0.00000 0.00003 0.00003 1.28909 D44 -3.09257 0.00000 0.00000 -0.00005 -0.00005 -3.09261 D45 -0.51266 0.00000 0.00000 -0.00004 -0.00004 -0.51270 D46 0.87977 0.00000 0.00000 -0.00004 -0.00004 0.87973 D47 -1.02164 0.00000 0.00000 -0.00011 -0.00011 -1.02176 D48 2.68165 0.00000 0.00000 -0.00014 -0.00014 2.68151 D49 3.06236 0.00000 0.00000 -0.00003 -0.00003 3.06233 D50 1.16094 0.00000 0.00000 -0.00010 -0.00010 1.16084 D51 -1.41895 0.00000 0.00000 -0.00012 -0.00012 -1.41907 D52 -1.28902 0.00000 0.00000 -0.00006 -0.00006 -1.28909 D53 3.09275 0.00000 0.00000 -0.00014 -0.00014 3.09261 D54 0.51286 0.00000 0.00000 -0.00016 -0.00016 0.51270 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000396 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.597928D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3549 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4598 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4573 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3549 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0899 -DE/DX = 0.0 ! ! R10 R(5,6) 1.448 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.084 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0859 -DE/DX = 0.0 ! ! R15 R(11,17) 2.368 -DE/DX = 0.0 ! ! R16 R(14,15) 1.084 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R18 R(14,17) 2.368 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.4121 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.1428 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4375 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9776 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.3819 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.8134 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9776 -DE/DX = 0.0 ! ! A8 A(2,3,11) 119.8129 -DE/DX = 0.0 ! ! A9 A(4,3,11) 121.3825 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4122 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.1426 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4377 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5941 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.6235 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.7817 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.6235 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.7817 -DE/DX = 0.0 ! ! A19 A(3,11,12) 121.1932 -DE/DX = 0.0 ! ! A20 A(3,11,13) 124.1535 -DE/DX = 0.0 ! ! A21 A(3,11,17) 91.3521 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.7776 -DE/DX = 0.0 ! ! A23 A(12,11,17) 113.3305 -DE/DX = 0.0 ! ! A24 A(13,11,17) 82.8561 -DE/DX = 0.0 ! ! A25 A(2,14,15) 121.1925 -DE/DX = 0.0 ! ! A26 A(2,14,16) 124.1527 -DE/DX = 0.0 ! ! A27 A(2,14,17) 91.3521 -DE/DX = 0.0 ! ! A28 A(15,14,16) 111.78 -DE/DX = 0.0 ! ! A29 A(15,14,17) 113.3225 -DE/DX = 0.0 ! ! A30 A(16,14,17) 82.8615 -DE/DX = 0.0 ! ! A31 A(11,17,14) 73.2802 -DE/DX = 0.0 ! ! A32 A(11,17,18) 113.5811 -DE/DX = 0.0 ! ! A33 A(11,17,19) 107.1138 -DE/DX = 0.0 ! ! A34 A(14,17,18) 113.5876 -DE/DX = 0.0 ! ! A35 A(14,17,19) 107.1066 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.5808 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.453 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -171.017 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.5304 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) 9.9665 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.489 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.8016 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.5368 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.1727 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0038 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -169.7297 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 169.7372 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) 0.0037 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) 5.4178 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) -153.7894 -DE/DX = 0.0 ! ! D15 D(1,2,14,17) 123.9227 -DE/DX = 0.0 ! ! D16 D(3,2,14,15) -163.9578 -DE/DX = 0.0 ! ! D17 D(3,2,14,16) 36.835 -DE/DX = 0.0 ! ! D18 D(3,2,14,17) -45.4529 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 1.4469 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.5357 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) 171.0108 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) -9.9717 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) 163.9615 -DE/DX = 0.0 ! ! D24 D(2,3,11,13) -36.8347 -DE/DX = 0.0 ! ! D25 D(2,3,11,17) 45.4466 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) -5.4141 -DE/DX = 0.0 ! ! D27 D(4,3,11,13) 153.7897 -DE/DX = 0.0 ! ! D28 D(4,3,11,17) -123.929 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -1.4862 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 178.8046 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.5385 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.1707 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0005 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.7208 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.7197 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.0007 -DE/DX = 0.0 ! ! D37 D(3,11,17,14) -50.4061 -DE/DX = 0.0 ! ! D38 D(3,11,17,18) 58.5452 -DE/DX = 0.0 ! ! D39 D(3,11,17,19) -153.6369 -DE/DX = 0.0 ! ! D40 D(12,11,17,14) -175.4624 -DE/DX = 0.0 ! ! D41 D(12,11,17,18) -66.5112 -DE/DX = 0.0 ! ! D42 D(12,11,17,19) 81.3068 -DE/DX = 0.0 ! ! D43 D(13,11,17,14) 73.8577 -DE/DX = 0.0 ! ! D44 D(13,11,17,18) -177.191 -DE/DX = 0.0 ! ! D45 D(13,11,17,19) -29.373 -DE/DX = 0.0 ! ! D46 D(2,14,17,11) 50.4072 -DE/DX = 0.0 ! ! D47 D(2,14,17,18) -58.5359 -DE/DX = 0.0 ! ! D48 D(2,14,17,19) 153.6473 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) 175.4601 -DE/DX = 0.0 ! ! D50 D(15,14,17,18) 66.5171 -DE/DX = 0.0 ! ! D51 D(15,14,17,19) -81.2998 -DE/DX = 0.0 ! ! D52 D(16,14,17,11) -73.8555 -DE/DX = 0.0 ! ! D53 D(16,14,17,18) 177.2015 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 17:57:42 2018.