Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6744. 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 12-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.82546 0.70826 0.00014 C -0.82546 -0.70826 0.00008 C -2.06534 -1.38621 -0.00003 C -3.27541 -0.69956 -0.00008 C -3.27541 0.69956 -0.00003 C -2.06534 1.38621 0.00007 C 0.35498 1.56388 0.00026 C 0.35498 -1.56388 0.00011 H -2.06869 -2.47644 -0.00007 H -4.2162 -1.24718 -0.00015 H -4.2162 1.24718 -0.00006 H -2.06869 2.47644 0.00011 H 0.59145 2.09191 -0.9102 H 0.59145 -2.09181 -0.91041 S 2.18413 -0.00019 0.27977 O 2.82945 -0.00023 1.54678 O 2.82912 -0.00014 -0.9874 H 0.59154 2.09155 0.9109 H 0.59154 -2.09166 0.91069 Add virtual bond connecting atoms S15 and C7 Dist= 4.58D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.58D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4165 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4131 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4579 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4131 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4579 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3913 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3991 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0886 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3913 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0787 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4228 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0787 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0787 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4226 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0787 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4219 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4219 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.6694 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.9356 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.395 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6694 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.9356 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.395 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.7582 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.8457 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.3961 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5724 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.2244 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.2031 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5725 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.2031 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.2244 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.7582 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.8457 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.3961 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 117.6901 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 103.4398 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 117.6905 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 104.3516 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 115.1495 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 93.0287 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 117.6898 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 103.446 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 117.6908 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 104.3483 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 115.1495 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 93.0255 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 80.4065 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 116.4526 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 103.8647 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 116.4561 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 103.8652 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 126.0328 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9986 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9996 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9994 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 107.5967 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -6.8106 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -107.5743 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -72.4029 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 173.1898 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 72.4261 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0004 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9999 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9996 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0009 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -107.5947 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 6.8127 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 107.5763 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 72.4044 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -173.1882 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -72.4246 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0008 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.9992 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.9997 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0003 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0002 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.9997 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0007 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 180.0 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.9992 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.0002 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 7.223 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -107.6477 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 109.264 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -116.4398 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 128.6895 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -14.3988 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 126.6353 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) 11.7646 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) -131.3237 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -7.2236 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 107.6433 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -109.2641 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 116.4404 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -128.6927 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 14.3999 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -126.6364 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) -11.7695 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) 131.3231 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825461 0.708262 0.000141 2 6 0 -0.825461 -0.708262 0.000083 3 6 0 -2.065335 -1.386212 -0.000030 4 6 0 -3.275412 -0.699562 -0.000076 5 6 0 -3.275412 0.699562 -0.000026 6 6 0 -2.065335 1.386212 0.000074 7 6 0 0.354983 1.563879 0.000258 8 6 0 0.354983 -1.563879 0.000110 9 1 0 -2.068691 -2.476440 -0.000074 10 1 0 -4.216201 -1.247183 -0.000150 11 1 0 -4.216201 1.247183 -0.000063 12 1 0 -2.068691 2.476440 0.000112 13 1 0 0.591447 2.091913 -0.910201 14 1 0 0.591446 -2.091811 -0.910408 15 16 0 2.184126 -0.000188 0.279773 16 8 0 2.829446 -0.000232 1.546780 17 8 0 2.829121 -0.000144 -0.987400 18 1 0 0.591535 2.091553 0.910902 19 1 0 0.591536 -2.091655 0.910694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416524 0.000000 3 C 2.433949 1.413118 0.000000 4 C 2.825638 2.449966 1.391321 0.000000 5 C 2.449966 2.825638 2.411377 1.399124 0.000000 6 C 1.413118 2.433949 2.772424 2.411377 1.391321 7 C 1.457919 2.560483 3.815885 4.278193 3.731864 8 C 2.560483 1.457919 2.426830 3.731864 4.278193 9 H 3.418764 2.161498 1.090233 2.147899 3.397523 10 H 3.914190 3.433301 2.155355 1.088565 2.162152 11 H 3.433301 3.914190 3.400146 2.162152 1.088565 12 H 2.161498 3.418764 3.862653 3.397523 2.147899 13 H 2.179642 3.267602 4.470375 4.855230 4.209472 14 H 3.267588 2.179639 2.895711 4.209472 4.855219 15 S 3.104467 3.104386 4.478535 5.511261 5.511306 16 O 4.031427 4.031368 5.317184 6.336491 6.336530 17 O 3.851370 3.851302 5.181871 6.223289 6.223329 18 H 2.179646 3.267481 4.470303 4.855253 4.209597 19 H 3.267495 2.179649 2.895865 4.209598 4.855264 6 7 8 9 10 6 C 0.000000 7 C 2.426830 0.000000 8 C 3.815885 3.127758 0.000000 9 H 3.862653 4.711515 2.589781 0.000000 10 H 3.400146 5.366358 4.582141 2.474444 0.000000 11 H 2.155355 4.582141 5.366357 4.298508 2.494366 12 H 1.090233 2.589781 4.711515 4.952880 4.298508 13 H 2.895705 1.078736 3.774837 5.364188 5.923785 14 H 4.470359 3.774824 1.078735 2.837777 4.965424 15 S 4.478645 2.422850 2.422624 4.929158 6.526679 16 O 5.317275 3.310762 3.310612 5.702290 7.320453 17 O 5.181968 3.089174 3.088981 5.576327 7.222627 18 H 2.895872 1.078735 3.774610 5.364069 5.923808 19 H 4.470319 3.774623 1.078734 2.838021 4.965592 11 12 13 14 15 11 H 0.000000 12 H 2.474444 0.000000 13 H 4.965420 2.837757 0.000000 14 H 5.923772 5.364167 4.183724 0.000000 15 S 6.526748 4.929336 2.886097 2.885836 0.000000 16 O 7.320513 5.702441 3.927145 3.926974 1.421881 17 O 7.222688 5.576488 3.064286 3.064015 1.421881 18 H 4.965596 2.838041 1.821103 4.562642 2.703711 19 H 5.923821 5.364090 4.562664 1.821102 2.703449 16 17 18 19 16 O 0.000000 17 O 2.534180 0.000000 18 H 3.128603 3.603546 0.000000 19 H 3.128402 3.603327 4.183208 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832940 0.708292 -0.056286 2 6 0 -0.832881 -0.708232 -0.056285 3 6 0 -2.070884 -1.386233 0.011291 4 6 0 -3.279191 -0.699633 0.077251 5 6 0 -3.279249 0.699491 0.077243 6 6 0 -2.070999 1.386191 0.011280 7 6 0 0.345714 1.563957 -0.120622 8 6 0 0.345842 -1.563801 -0.120640 9 1 0 -2.074190 -2.476461 0.011476 10 1 0 -4.218558 -1.247293 0.128540 11 1 0 -4.218662 1.247073 0.128523 12 1 0 -2.074396 2.476419 0.011455 13 1 0 0.532119 2.091961 -1.042651 14 1 0 0.532288 -2.091763 -1.042684 15 16 0 2.187454 -0.000022 0.058723 16 8 0 2.900954 0.000016 1.288627 17 8 0 2.762337 -0.000007 -1.241759 18 1 0 0.631585 2.091681 0.775734 19 1 0 0.631757 -2.091527 0.775700 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3281176 0.5673147 0.5067879 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 329.0661121091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.525187611270E-01 A.U. after 21 cycles NFock= 20 Conv=0.35D-08 -V/T= 1.0015 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=1.66D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.81D-03 Max=8.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.35D-03 Max=2.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.01D-04 Max=4.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.25D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.92D-07 Max=8.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.49D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.73D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.63D-08 Max=1.98D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.89D-09 Max=3.59D-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 -- -1.19598 -1.10771 -1.10335 -0.99694 -0.98907 Alpha occ. eigenvalues -- -0.88761 -0.85160 -0.78013 -0.74366 -0.73090 Alpha occ. eigenvalues -- -0.63021 -0.58326 -0.58215 -0.57713 -0.55905 Alpha occ. eigenvalues -- -0.55383 -0.54397 -0.53970 -0.52428 -0.52291 Alpha occ. eigenvalues -- -0.46992 -0.45966 -0.45725 -0.45282 -0.45009 Alpha occ. eigenvalues -- -0.38699 -0.35875 -0.34810 -0.31400 Alpha virt. eigenvalues -- -0.07979 0.00280 0.00478 0.00489 0.05131 Alpha virt. eigenvalues -- 0.08882 0.09634 0.13644 0.15023 0.16289 Alpha virt. eigenvalues -- 0.17558 0.17758 0.17780 0.18413 0.20191 Alpha virt. eigenvalues -- 0.20446 0.20627 0.21071 0.21871 0.21936 Alpha virt. eigenvalues -- 0.22078 0.22232 0.22813 0.26249 0.26592 Alpha virt. eigenvalues -- 0.26889 0.28442 0.31035 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19598 -1.10771 -1.10335 -0.99694 -0.98907 1 1 C 1S 0.01452 0.08813 0.37931 -0.33572 -0.29473 2 1PX 0.01122 -0.01444 -0.09634 -0.13699 0.02959 3 1PY -0.00192 -0.01357 -0.05964 0.03350 -0.21488 4 1PZ 0.00008 -0.00211 0.00678 0.00581 -0.00228 5 2 C 1S 0.01452 0.08814 0.37931 -0.33594 0.29446 6 1PX 0.01122 -0.01444 -0.09635 -0.13697 -0.02966 7 1PY 0.00191 0.01356 0.05962 -0.03336 -0.21492 8 1PZ 0.00008 -0.00211 0.00678 0.00581 0.00228 9 3 C 1S 0.00106 0.07302 0.35348 0.07065 0.38757 10 1PX 0.00281 0.00530 0.01201 -0.20077 0.05893 11 1PY 0.00051 0.02671 0.12904 0.03749 -0.00164 12 1PZ -0.00003 -0.00082 -0.00022 0.01069 -0.00288 13 4 C 1S -0.00102 0.06645 0.33710 0.38455 0.15608 14 1PX 0.00019 0.02393 0.11566 -0.00113 0.07918 15 1PY -0.00001 0.01255 0.06356 0.08762 -0.11364 16 1PZ 0.00001 -0.00139 -0.00615 0.00011 -0.00424 17 5 C 1S -0.00102 0.06645 0.33710 0.38465 -0.15579 18 1PX 0.00019 0.02393 0.11567 -0.00107 -0.07918 19 1PY 0.00001 -0.01255 -0.06355 -0.08754 -0.11371 20 1PZ 0.00001 -0.00139 -0.00615 0.00011 0.00424 21 6 C 1S 0.00106 0.07302 0.35348 0.07092 -0.38753 22 1PX 0.00281 0.00530 0.01202 -0.20072 -0.05908 23 1PY -0.00051 -0.02671 -0.12904 -0.03751 -0.00167 24 1PZ -0.00003 -0.00082 -0.00021 0.01069 0.00288 25 7 C 1S 0.03543 0.04110 0.12558 -0.30622 -0.29860 26 1PX 0.02152 -0.01167 -0.07248 0.07308 0.09635 27 1PY -0.01656 -0.01471 -0.04387 0.06529 0.00703 28 1PZ 0.00230 -0.01034 0.00722 -0.00726 -0.00709 29 8 C 1S 0.03545 0.04111 0.12559 -0.30647 0.29839 30 1PX 0.02152 -0.01166 -0.07248 0.07315 -0.09629 31 1PY 0.01656 0.01471 0.04386 -0.06529 0.00696 32 1PZ 0.00230 -0.01034 0.00722 -0.00726 0.00708 33 9 H 1S 0.00062 0.02190 0.10527 0.01184 0.17910 34 10 H 1S -0.00043 0.01862 0.09623 0.15400 0.06620 35 11 H 1S -0.00043 0.01862 0.09623 0.15404 -0.06608 36 12 H 1S 0.00062 0.02190 0.10527 0.01196 -0.17909 37 13 H 1S 0.01541 0.02150 0.04283 -0.11923 -0.12733 38 14 H 1S 0.01542 0.02151 0.04283 -0.11934 0.12725 39 15 S 1S 0.62426 0.02578 0.00015 -0.04124 -0.00001 40 1PX 0.21928 -0.02551 -0.02617 0.08761 0.00002 41 1PY 0.00000 -0.00001 0.00000 0.00003 -0.03989 42 1PZ 0.00546 -0.46061 0.09942 -0.01104 0.00000 43 1D 0 0.09040 0.01069 -0.00617 0.01191 0.00000 44 1D+1 0.01067 -0.09455 0.02044 -0.00261 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00018 46 1D+2 0.02148 -0.00429 0.00104 0.00062 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00420 48 16 O 1S 0.46842 -0.56515 0.10598 0.03666 0.00001 49 1PX -0.11621 0.11407 -0.02664 0.01459 0.00000 50 1PY -0.00001 0.00001 0.00000 0.00001 -0.00966 51 1PZ -0.25205 0.14072 -0.02365 -0.00967 0.00000 52 17 O 1S 0.42629 0.58285 -0.14266 0.06764 0.00001 53 1PX -0.07949 -0.10452 0.01915 0.01341 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00001 -0.01012 55 1PZ 0.25104 0.16969 -0.04291 0.01533 0.00000 56 18 H 1S 0.01932 0.00860 0.04667 -0.12301 -0.13007 57 19 H 1S 0.01933 0.00860 0.04667 -0.12312 0.12999 6 7 8 9 10 O O O O O Eigenvalues -- -0.88761 -0.85160 -0.78013 -0.74366 -0.73090 1 1 C 1S -0.10233 -0.14857 -0.21360 0.01926 0.21686 2 1PX -0.15466 0.22671 -0.10188 0.06575 -0.13318 3 1PY -0.07921 0.11324 0.31319 0.04551 0.13078 4 1PZ 0.00772 -0.01037 0.00466 -0.00972 0.00656 5 2 C 1S 0.10225 -0.14864 -0.21362 0.01943 -0.21684 6 1PX 0.15472 0.22668 -0.10185 0.06567 0.13318 7 1PY -0.07924 -0.11317 -0.31319 -0.04561 0.13080 8 1PZ -0.00773 -0.01037 0.00466 -0.00972 -0.00657 9 3 C 1S -0.28047 -0.15386 0.32058 -0.05365 -0.11724 10 1PX 0.17975 -0.12249 -0.02169 0.01335 -0.29572 11 1PY -0.00680 -0.04326 -0.19256 -0.01493 -0.00176 12 1PZ -0.00982 0.00712 0.00125 -0.00275 0.01628 13 4 C 1S -0.27395 0.25296 -0.11321 0.04298 0.25429 14 1PX -0.06726 -0.15384 0.14244 -0.07026 -0.06933 15 1PY 0.19054 0.10229 -0.20733 0.03697 -0.16832 16 1PZ 0.00361 0.00862 -0.00783 0.00315 0.00392 17 5 C 1S 0.27405 0.25285 -0.11322 0.04317 -0.25427 18 1PX 0.06720 -0.15384 0.14242 -0.07029 0.06931 19 1PY 0.19051 -0.10238 0.20734 -0.03685 -0.16835 20 1PZ -0.00361 0.00862 -0.00783 0.00315 -0.00392 21 6 C 1S 0.28043 -0.15393 0.32059 -0.05372 0.11721 22 1PX -0.17981 -0.12241 -0.02169 0.01313 0.29573 23 1PY -0.00680 0.04325 0.19256 0.01494 -0.00175 24 1PZ 0.00982 0.00712 0.00125 -0.00274 -0.01628 25 7 C 1S -0.36390 0.36214 0.11800 0.09777 -0.23852 26 1PX 0.01488 0.06794 0.02573 -0.07276 -0.18033 27 1PY -0.01447 0.04384 0.14989 0.05482 -0.11403 28 1PZ -0.00426 0.00378 -0.00105 -0.01280 0.00302 29 8 C 1S 0.36400 0.36202 0.11800 0.09762 0.23854 30 1PX -0.01484 0.06798 0.02576 -0.07292 0.18030 31 1PY -0.01449 -0.04384 -0.14990 -0.05476 -0.11405 32 1PZ 0.00427 0.00378 -0.00105 -0.01281 -0.00303 33 9 H 1S -0.12159 -0.04132 0.25945 -0.01424 -0.05036 34 10 H 1S -0.14375 0.16102 -0.06156 0.04517 0.20429 35 11 H 1S 0.14381 0.16096 -0.06157 0.04532 -0.20428 36 12 H 1S 0.12158 -0.04134 0.25945 -0.01427 0.05034 37 13 H 1S -0.17137 0.18759 0.10120 0.06158 -0.17044 38 14 H 1S 0.17142 0.18754 0.10120 0.06147 0.17046 39 15 S 1S 0.00004 0.13881 -0.01719 -0.49658 -0.00018 40 1PX -0.00004 -0.12891 0.01279 0.08886 0.00002 41 1PY -0.07634 -0.00001 -0.00001 0.00005 -0.12387 42 1PZ 0.00000 0.00700 -0.00033 -0.01504 -0.00001 43 1D 0 -0.00001 -0.01746 0.00005 0.01278 0.00000 44 1D+1 0.00000 0.00164 -0.00043 0.00032 0.00000 45 1D-1 0.00056 0.00000 0.00000 0.00000 0.00104 46 1D+2 0.00000 -0.00519 -0.00245 0.00625 0.00000 47 1D-2 0.00764 0.00000 0.00000 0.00000 0.00641 48 16 O 1S -0.00003 -0.11475 0.00872 0.49692 0.00019 49 1PX -0.00001 -0.04467 0.00594 0.17180 0.00007 50 1PY -0.02190 0.00000 0.00000 0.00003 -0.05467 51 1PZ 0.00000 -0.01141 0.00434 0.25137 0.00011 52 17 O 1S -0.00004 -0.13319 0.01044 0.48505 0.00018 53 1PX -0.00001 -0.04497 0.00578 0.13126 0.00005 54 1PY -0.02315 0.00000 0.00000 0.00002 -0.05688 55 1PZ 0.00000 0.01227 -0.00501 -0.25353 -0.00011 56 18 H 1S -0.17620 0.19657 0.10303 0.04441 -0.17961 57 19 H 1S 0.17626 0.19652 0.10304 0.04429 0.17962 11 12 13 14 15 O O O O O Eigenvalues -- -0.63021 -0.58326 -0.58215 -0.57713 -0.55905 1 1 C 1S -0.10245 0.19540 0.02774 0.01005 0.10008 2 1PX -0.18544 0.14305 -0.17301 -0.06269 -0.00534 3 1PY -0.01713 0.09578 0.25054 0.10424 0.03282 4 1PZ 0.01141 -0.01405 -0.09436 0.26130 0.03631 5 2 C 1S -0.10246 -0.19542 0.02735 0.01011 -0.10009 6 1PX -0.18548 -0.14275 -0.17327 -0.06264 0.00538 7 1PY 0.01712 0.09627 -0.25036 -0.10427 0.03279 8 1PZ 0.01142 0.01430 -0.09434 0.26135 -0.03624 9 3 C 1S -0.04143 0.18108 -0.03095 -0.01025 0.02877 10 1PX -0.00933 -0.00375 0.31356 0.14508 -0.03254 11 1PY 0.30000 -0.21547 0.00951 -0.00044 -0.15432 12 1PZ 0.00118 0.00368 -0.07025 0.12746 -0.01669 13 4 C 1S -0.02663 -0.18658 0.00742 0.00173 -0.05408 14 1PX 0.31079 0.16105 -0.20416 -0.08701 0.00952 15 1PY 0.20982 0.09496 0.24368 0.10116 0.01868 16 1PZ -0.01661 -0.00777 -0.02051 0.08704 -0.00662 17 5 C 1S -0.02660 0.18656 0.00778 0.00167 0.05408 18 1PX 0.31079 -0.16075 -0.20445 -0.08696 -0.00947 19 1PY -0.20978 0.09543 -0.24352 -0.10119 0.01865 20 1PZ -0.01661 0.00782 -0.02049 0.08703 0.00664 21 6 C 1S -0.04146 -0.18102 -0.03130 -0.01020 -0.02877 22 1PX -0.00932 0.00321 0.31358 0.14507 0.03253 23 1PY -0.30001 -0.21541 -0.00992 0.00052 -0.15433 24 1PZ 0.00118 -0.00351 -0.07025 0.12744 0.01674 25 7 C 1S 0.09154 0.01663 -0.01110 -0.01561 -0.04978 26 1PX 0.16602 -0.22931 -0.12661 -0.02360 -0.00545 27 1PY 0.19249 -0.19466 0.12013 0.04392 -0.15431 28 1PZ -0.00408 -0.01981 -0.15930 0.40758 0.15214 29 8 C 1S 0.09151 -0.01664 -0.01111 -0.01561 0.04979 30 1PX 0.16606 0.22959 -0.12616 -0.02364 0.00544 31 1PY -0.19249 -0.19442 -0.12057 -0.04388 -0.15430 32 1PZ -0.00408 0.02021 -0.15932 0.40778 -0.15205 33 9 H 1S -0.21320 0.24385 -0.02042 -0.00443 0.12692 34 10 H 1S -0.25920 -0.22518 0.04000 0.02043 -0.04163 35 11 H 1S -0.25917 0.22515 0.04043 0.02037 0.04160 36 12 H 1S -0.21321 -0.24378 -0.02091 -0.00436 -0.12693 37 13 H 1S 0.12638 -0.07322 0.10514 -0.22984 -0.16420 38 14 H 1S 0.12637 0.07295 0.10535 -0.22998 0.16415 39 15 S 1S -0.01352 0.00004 -0.04456 -0.01418 0.00000 40 1PX -0.02128 -0.00027 0.27652 0.05123 -0.00002 41 1PY -0.00003 -0.22113 -0.00019 0.00000 0.48664 42 1PZ -0.00075 0.00005 -0.03437 0.14746 0.00002 43 1D 0 -0.00267 0.00002 -0.02293 -0.00684 0.00000 44 1D+1 -0.00011 0.00000 -0.00208 0.01008 0.00001 45 1D-1 0.00000 -0.00015 0.00000 0.00000 0.00541 46 1D+2 -0.00634 -0.00002 0.02232 0.00432 0.00000 47 1D-2 0.00000 -0.01864 -0.00002 0.00000 0.05338 48 16 O 1S 0.02323 0.00007 -0.08016 -0.15332 -0.00002 49 1PX 0.00148 -0.00017 0.16914 -0.13108 -0.00006 50 1PY -0.00002 -0.20104 -0.00018 -0.00002 0.51661 51 1PZ 0.03208 0.00020 -0.19941 -0.16393 -0.00003 52 17 O 1S 0.01917 0.00013 -0.11988 0.13621 0.00003 53 1PX -0.00565 -0.00012 0.14227 0.17768 0.00000 54 1PY -0.00002 -0.19358 -0.00017 0.00001 0.47009 55 1PZ -0.02899 -0.00022 0.20579 -0.12270 -0.00004 56 18 H 1S 0.13386 -0.11264 -0.08052 0.23033 0.01209 57 19 H 1S 0.13385 0.11284 -0.08031 0.23042 -0.01204 16 17 18 19 20 O O O O O Eigenvalues -- -0.55383 -0.54397 -0.53970 -0.52428 -0.52291 1 1 C 1S 0.00060 -0.01628 0.01297 0.04057 -0.01971 2 1PX -0.02306 0.01657 0.13310 -0.27497 0.23060 3 1PY 0.02907 -0.00336 -0.13841 -0.27935 0.02669 4 1PZ 0.12772 0.12286 0.03231 0.00947 -0.01361 5 2 C 1S 0.00060 0.01628 0.01295 0.04062 0.01965 6 1PX -0.02306 -0.01658 0.13310 -0.27539 -0.23011 7 1PY -0.02908 -0.00333 0.13842 0.27937 0.02620 8 1PZ 0.12772 -0.12273 0.03232 0.00950 0.01360 9 3 C 1S 0.00130 0.00176 -0.01812 -0.00556 0.06552 10 1PX 0.05003 0.00208 -0.20255 0.07574 -0.01602 11 1PY -0.00405 0.03665 0.02421 0.02198 0.44558 12 1PZ 0.07215 -0.06727 0.03639 -0.00802 0.00180 13 4 C 1S -0.00137 0.00663 0.00731 -0.04967 0.03650 14 1PX -0.02791 0.00857 0.11732 -0.24341 0.25815 15 1PY 0.03111 -0.00069 -0.15890 -0.25218 0.01856 16 1PZ 0.05241 -0.02319 0.01226 0.01009 -0.01375 17 5 C 1S -0.00138 -0.00663 0.00731 -0.04975 -0.03642 18 1PX -0.02791 -0.00858 0.11732 -0.24384 -0.25773 19 1PY -0.03111 -0.00066 0.15891 0.25219 0.01812 20 1PZ 0.05241 0.02325 0.01226 0.01010 0.01373 21 6 C 1S 0.00130 -0.00176 -0.01811 -0.00566 -0.06551 22 1PX 0.05003 -0.00208 -0.20254 0.07574 0.01584 23 1PY 0.00406 0.03666 -0.02426 -0.02120 0.44562 24 1PZ 0.07215 0.06735 0.03638 -0.00802 -0.00178 25 7 C 1S -0.00994 0.00683 0.05364 -0.00813 -0.00853 26 1PX 0.00988 0.01247 -0.03075 0.25477 -0.13279 27 1PY 0.00283 0.02979 0.04049 0.25461 -0.16300 28 1PZ 0.16798 0.50807 0.04871 -0.01800 0.00227 29 8 C 1S -0.00994 -0.00683 0.05365 -0.00812 0.00854 30 1PX 0.00988 -0.01245 -0.03077 0.25500 0.13235 31 1PY -0.00283 0.02978 -0.04054 -0.25488 -0.16255 32 1PZ 0.16797 -0.50792 0.04879 -0.01799 -0.00224 33 9 H 1S 0.00348 -0.02593 -0.02584 -0.01433 -0.28922 34 10 H 1S 0.00702 -0.00221 -0.01111 0.22235 -0.15254 35 11 H 1S 0.00701 0.00223 -0.01112 0.22258 0.15217 36 12 H 1S 0.00349 0.02593 -0.02587 -0.01382 0.28925 37 13 H 1S -0.09912 -0.28610 0.00830 0.12827 -0.07674 38 14 H 1S -0.09912 0.28603 0.00828 0.12839 0.07652 39 15 S 1S 0.00919 -0.00001 -0.11299 -0.00579 0.00000 40 1PX -0.01978 0.00003 0.40418 -0.00163 0.00001 41 1PY 0.00002 -0.14251 0.00001 0.00009 0.06714 42 1PZ -0.31535 0.00002 -0.02546 0.00189 0.00000 43 1D 0 0.00423 -0.00001 -0.11251 0.00003 0.00000 44 1D+1 -0.08121 0.00001 -0.00992 0.00106 0.00000 45 1D-1 0.00000 0.01450 0.00000 0.00000 0.00129 46 1D+2 -0.00417 0.00000 0.05289 -0.00807 0.00001 47 1D-2 0.00000 -0.02258 0.00000 0.00002 0.01186 48 16 O 1S 0.29617 -0.00003 -0.07700 0.00116 0.00000 49 1PX 0.35369 0.00001 0.43131 -0.00762 0.00002 50 1PY 0.00004 -0.14212 0.00000 0.00013 0.09493 51 1PZ 0.39317 -0.00005 -0.30839 0.01015 -0.00002 52 17 O 1S -0.30740 0.00002 -0.08320 0.00405 0.00000 53 1PX -0.30044 0.00005 0.43033 -0.00707 0.00002 54 1PY 0.00001 -0.19472 0.00001 0.00011 0.08225 55 1PZ 0.43430 -0.00002 0.24902 -0.01623 0.00002 56 18 H 1S 0.09011 0.31085 0.06302 0.12629 -0.08415 57 19 H 1S 0.09011 -0.31076 0.06308 0.12645 0.08393 21 22 23 24 25 O O O O O Eigenvalues -- -0.46992 -0.45966 -0.45725 -0.45282 -0.45009 1 1 C 1S -0.00040 -0.01226 0.00285 -0.00521 -0.00641 2 1PX 0.01191 0.29835 -0.01017 0.00414 0.03263 3 1PY -0.00056 -0.02338 0.00125 -0.10014 -0.27847 4 1PZ 0.24240 -0.01491 0.00938 -0.01300 0.00223 5 2 C 1S -0.00040 0.01226 -0.00285 -0.00521 -0.00640 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0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.840455 Mulliken charges: 1 1 C 0.025924 2 C 0.025893 3 C -0.166913 4 C -0.143316 5 C -0.143302 6 C -0.166927 7 C -0.470297 8 C -0.470280 9 H 0.151661 10 H 0.147863 11 H 0.147862 12 H 0.151664 13 H 0.172847 14 H 0.172852 15 S 1.657901 16 O -0.701321 17 O -0.711201 18 H 0.159545 19 H 0.159545 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025924 2 C 0.025893 3 C -0.015252 4 C 0.004547 5 C 0.004560 6 C -0.015263 7 C -0.137905 8 C -0.137883 15 S 1.657901 16 O -0.701321 17 O -0.711201 APT charges: 1 1 C 0.025924 2 C 0.025893 3 C -0.166913 4 C -0.143316 5 C -0.143302 6 C -0.166927 7 C -0.470297 8 C -0.470280 9 H 0.151661 10 H 0.147863 11 H 0.147862 12 H 0.151664 13 H 0.172847 14 H 0.172852 15 S 1.657901 16 O -0.701321 17 O -0.711201 18 H 0.159545 19 H 0.159545 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025924 2 C 0.025893 3 C -0.015252 4 C 0.004547 5 C 0.004560 6 C -0.015263 7 C -0.137905 8 C -0.137883 15 S 1.657901 16 O -0.701321 17 O -0.711201 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1222 Y= -0.0004 Z= 0.4622 Tot= 3.1562 N-N= 3.290661121091D+02 E-N=-5.865091457672D+02 KE=-3.411609509679D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.195976 -0.901462 2 O -1.107713 -0.870013 3 O -1.103354 -1.097608 4 O -0.996942 -1.004238 5 O -0.989073 -1.003618 6 O -0.887606 -0.902039 7 O -0.851597 -0.855491 8 O -0.780126 -0.775892 9 O -0.743661 -0.604361 10 O -0.730897 -0.731789 11 O -0.630206 -0.624138 12 O -0.583258 -0.578133 13 O -0.582151 -0.501276 14 O -0.577127 -0.547405 15 O -0.559046 -0.428396 16 O -0.553825 -0.391564 17 O -0.543973 -0.548102 18 O -0.539698 -0.392132 19 O -0.524280 -0.500310 20 O -0.522911 -0.511230 21 O -0.469915 -0.468418 22 O -0.459656 -0.443216 23 O -0.457245 -0.265026 24 O -0.452815 -0.287442 25 O -0.450086 -0.417759 26 O -0.386995 -0.296154 27 O -0.358749 -0.393570 28 O -0.348096 -0.391995 29 O -0.313997 -0.325269 30 V -0.079792 -0.272892 31 V 0.002804 -0.161117 32 V 0.004777 -0.283665 33 V 0.004889 -0.265678 34 V 0.051311 -0.081516 35 V 0.088819 -0.242126 36 V 0.096344 -0.045620 37 V 0.136436 -0.199959 38 V 0.150234 -0.197791 39 V 0.162893 -0.238558 40 V 0.175583 -0.171379 41 V 0.177578 -0.210311 42 V 0.177797 -0.183470 43 V 0.184127 -0.198394 44 V 0.201906 -0.244988 45 V 0.204456 -0.248413 46 V 0.206270 -0.244103 47 V 0.210708 -0.246495 48 V 0.218707 -0.267092 49 V 0.219356 -0.249649 50 V 0.220778 -0.231690 51 V 0.222316 -0.221119 52 V 0.228131 -0.207146 53 V 0.262495 -0.117682 54 V 0.265923 -0.099798 55 V 0.268889 -0.101567 56 V 0.284420 -0.055638 57 V 0.310352 -0.020376 Total kinetic energy from orbitals=-3.411609509679D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.284 -0.009 133.486 3.793 0.000 45.784 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 0.001127871 0.000678085 -0.000456904 2 6 0.001124510 -0.000675405 -0.000456953 3 6 -0.000089233 0.000057021 0.000108125 4 6 -0.000019543 0.000105313 0.000005931 5 6 -0.000019383 -0.000105418 0.000006028 6 6 -0.000090255 -0.000057356 0.000108336 7 6 0.046588452 -0.041370828 0.014722303 8 6 0.046605101 0.041367421 0.014730097 9 1 -0.000031599 -0.000032560 -0.000061350 10 1 0.000041112 -0.000002310 -0.000025613 11 1 0.000041015 0.000002336 -0.000025617 12 1 -0.000031447 0.000032568 -0.000061315 13 1 0.003281516 -0.003309009 -0.000243104 14 1 0.003278718 0.003305447 -0.000245007 15 16 -0.097575819 0.000015197 -0.029682605 16 8 -0.004055521 -0.000003009 0.001284565 17 8 0.004156774 -0.000001744 0.001135860 18 1 -0.002163429 0.002498480 -0.000422425 19 1 -0.002168839 -0.002504228 -0.000420353 ------------------------------------------------------------------- Cartesian Forces: Max 0.097575819 RMS 0.018116357 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062378959 RMS 0.008757438 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 --- -0.04229 -0.00632 -0.00420 0.00410 0.00866 Eigenvalues --- 0.01047 0.01139 0.01238 0.01742 0.02139 Eigenvalues --- 0.02181 0.02618 0.02640 0.02767 0.02951 Eigenvalues --- 0.03116 0.03483 0.03645 0.04062 0.04449 Eigenvalues --- 0.04776 0.05110 0.05136 0.06233 0.08672 Eigenvalues --- 0.10830 0.10905 0.11263 0.11276 0.13008 Eigenvalues --- 0.15030 0.15281 0.16457 0.23065 0.25685 Eigenvalues --- 0.25754 0.26207 0.26503 0.27063 0.27130 Eigenvalues --- 0.27763 0.28120 0.39181 0.40143 0.47395 Eigenvalues --- 0.50043 0.51326 0.52560 0.53392 0.54382 Eigenvalues --- 0.68230 Eigenvectors required to have negative eigenvalues: R14 R17 A31 A30 A24 1 0.64394 0.64366 -0.18406 -0.12777 -0.12775 D14 D24 D11 D21 A32 1 0.08229 -0.08227 0.07878 -0.07877 0.06989 RFO step: Lambda0=6.771734017D-02 Lambda=-1.43614570D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.294 Iteration 1 RMS(Cart)= 0.03675690 RMS(Int)= 0.00538889 Iteration 2 RMS(Cart)= 0.00754166 RMS(Int)= 0.00080770 Iteration 3 RMS(Cart)= 0.00002036 RMS(Int)= 0.00080760 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67684 -0.00501 0.00000 0.00309 0.00294 2.67979 R2 2.67041 -0.00025 0.00000 0.00157 0.00153 2.67193 R3 2.75507 -0.00376 0.00000 -0.01852 -0.01878 2.73628 R4 2.67041 -0.00025 0.00000 0.00169 0.00169 2.67209 R5 2.75507 -0.00375 0.00000 -0.00876 -0.00860 2.74647 R6 2.62922 0.00032 0.00000 -0.00056 -0.00052 2.62870 R7 2.06024 0.00003 0.00000 0.00040 0.00040 2.06065 R8 2.64396 0.00058 0.00000 -0.00021 -0.00016 2.64381 R9 2.05709 -0.00003 0.00000 0.00002 0.00002 2.05711 R10 2.62922 0.00032 0.00000 -0.00069 -0.00068 2.62854 R11 2.05709 -0.00003 0.00000 -0.00001 -0.00001 2.05708 R12 2.06024 0.00003 0.00000 0.00035 0.00035 2.06059 R13 2.03852 -0.00070 0.00000 -0.00709 -0.00709 2.03142 R14 4.57852 -0.06238 0.00000 0.25668 0.25647 4.83500 R15 2.03851 0.00039 0.00000 -0.00776 -0.00776 2.03076 R16 2.03851 -0.00069 0.00000 -0.00081 -0.00081 2.03770 R17 4.57810 -0.06238 0.00000 -0.01555 -0.01522 4.56287 R18 2.03851 0.00039 0.00000 0.00002 0.00002 2.03853 R19 2.68697 -0.00070 0.00000 -0.00188 -0.00188 2.68508 R20 2.68697 0.00087 0.00000 -0.00104 -0.00104 2.68593 A1 2.07117 0.00123 0.00000 -0.00055 -0.00039 2.07078 A2 2.19799 -0.00598 0.00000 0.00057 -0.00001 2.19798 A3 2.01402 0.00475 0.00000 -0.00002 0.00039 2.01442 A4 2.07117 0.00123 0.00000 -0.00309 -0.00313 2.06804 A5 2.19799 -0.00598 0.00000 0.00845 0.00833 2.20632 A6 2.01402 0.00475 0.00000 -0.00536 -0.00520 2.00882 A7 2.12508 -0.00114 0.00000 0.00296 0.00292 2.12800 A8 2.07425 0.00060 0.00000 -0.00130 -0.00128 2.07297 A9 2.08385 0.00054 0.00000 -0.00166 -0.00164 2.08222 A10 2.08693 -0.00008 0.00000 -0.00039 -0.00037 2.08656 A11 2.09831 0.00002 0.00000 -0.00008 -0.00009 2.09822 A12 2.09794 0.00007 0.00000 0.00047 0.00046 2.09840 A13 2.08693 -0.00008 0.00000 -0.00094 -0.00095 2.08598 A14 2.09794 0.00007 0.00000 0.00071 0.00071 2.09865 A15 2.09831 0.00002 0.00000 0.00023 0.00024 2.09855 A16 2.12508 -0.00114 0.00000 0.00202 0.00191 2.12699 A17 2.07425 0.00060 0.00000 -0.00202 -0.00197 2.07228 A18 2.08385 0.00054 0.00000 0.00001 0.00006 2.08391 A19 2.05408 0.00147 0.00000 0.03301 0.02991 2.08399 A20 1.80536 -0.00004 0.00000 -0.01813 -0.01827 1.78709 A21 2.05409 -0.00078 0.00000 0.02438 0.02134 2.07542 A22 1.82128 -0.00479 0.00000 -0.06703 -0.06649 1.75479 A23 2.00974 -0.00018 0.00000 0.03084 0.02526 2.03499 A24 1.62366 0.00399 0.00000 -0.06439 -0.06352 1.56014 A25 2.05408 0.00146 0.00000 0.01060 0.01107 2.06514 A26 1.80547 -0.00004 0.00000 0.04555 0.04597 1.85144 A27 2.05409 -0.00078 0.00000 0.00418 0.00443 2.05852 A28 1.82122 -0.00478 0.00000 -0.06631 -0.06611 1.75511 A29 2.00974 -0.00018 0.00000 0.01461 0.01269 2.02243 A30 1.62360 0.00399 0.00000 -0.03066 -0.03147 1.59213 A31 1.40336 0.01271 0.00000 -0.04246 -0.04259 1.36077 A32 2.03248 -0.00686 0.00000 0.02584 0.02550 2.05798 A33 1.81278 0.00189 0.00000 -0.01960 -0.01989 1.79289 A34 2.03254 -0.00686 0.00000 0.00124 0.00162 2.03417 A35 1.81279 0.00189 0.00000 -0.00944 -0.00998 1.80281 A36 2.19969 0.00174 0.00000 0.01871 0.01868 2.21837 D1 -0.00001 0.00000 0.00000 0.00295 0.00319 0.00318 D2 3.14157 0.00006 0.00000 0.00601 0.00637 -3.13525 D3 3.14159 -0.00006 0.00000 -0.00130 -0.00090 3.14069 D4 -0.00002 0.00000 0.00000 0.00176 0.00228 0.00226 D5 0.00002 -0.00003 0.00000 -0.00503 -0.00518 -0.00516 D6 -3.14159 0.00002 0.00000 -0.00201 -0.00204 3.13956 D7 -3.14158 0.00002 0.00000 -0.00121 -0.00151 3.14009 D8 0.00000 0.00007 0.00000 0.00181 0.00163 0.00163 D9 1.87792 -0.00188 0.00000 -0.10128 -0.10234 1.77558 D10 -0.11887 0.00333 0.00000 -0.02259 -0.02204 -0.14091 D11 -1.87753 -0.00109 0.00000 0.05556 0.05670 -1.82082 D12 -1.26367 -0.00194 0.00000 -0.10542 -0.10632 -1.36998 D13 3.02273 0.00327 0.00000 -0.02672 -0.02602 2.99671 D14 1.26407 -0.00115 0.00000 0.05142 0.05273 1.31680 D15 -0.00001 0.00003 0.00000 0.00096 0.00079 0.00078 D16 -3.14159 -0.00002 0.00000 -0.00104 -0.00109 3.14050 D17 -3.14159 -0.00002 0.00000 -0.00178 -0.00203 3.13957 D18 0.00002 -0.00007 0.00000 -0.00378 -0.00392 -0.00390 D19 -1.87788 0.00187 0.00000 0.07466 0.07471 -1.80317 D20 0.11890 -0.00333 0.00000 0.02925 0.02993 0.14883 D21 1.87756 0.00109 0.00000 0.02090 0.02107 1.89863 D22 1.26369 0.00194 0.00000 0.07763 0.07780 1.34149 D23 -3.02270 -0.00327 0.00000 0.03222 0.03301 -2.98969 D24 -1.26405 0.00115 0.00000 0.02387 0.02415 -1.23989 D25 0.00001 -0.00003 0.00000 -0.00297 -0.00297 -0.00295 D26 -3.14158 -0.00004 0.00000 -0.00304 -0.00298 3.13862 D27 -3.14159 0.00002 0.00000 -0.00095 -0.00107 3.14053 D28 0.00001 0.00001 0.00000 -0.00103 -0.00109 -0.00108 D29 0.00000 0.00000 0.00000 0.00095 0.00104 0.00104 D30 3.14159 -0.00001 0.00000 0.00021 0.00023 -3.14136 D31 3.14159 0.00001 0.00000 0.00102 0.00106 -3.14054 D32 0.00000 0.00000 0.00000 0.00028 0.00025 0.00025 D33 -0.00001 0.00003 0.00000 0.00308 0.00306 0.00305 D34 3.14159 -0.00002 0.00000 0.00004 -0.00010 3.14149 D35 3.14158 0.00004 0.00000 0.00382 0.00387 -3.13774 D36 0.00000 -0.00001 0.00000 0.00078 0.00071 0.00071 D37 0.12607 -0.00230 0.00000 0.02446 0.02404 0.15011 D38 -1.87881 -0.00031 0.00000 0.04189 0.04196 -1.83685 D39 1.90702 0.00218 0.00000 0.00784 0.00799 1.91500 D40 -2.03226 -0.00175 0.00000 0.02632 0.02658 -2.00568 D41 2.24605 0.00025 0.00000 0.04374 0.04450 2.29055 D42 -0.25131 0.00273 0.00000 0.00970 0.01052 -0.24078 D43 2.21020 -0.00191 0.00000 0.02686 0.02589 2.23609 D44 0.20533 0.00009 0.00000 0.04428 0.04381 0.24914 D45 -2.29203 0.00257 0.00000 0.01024 0.00983 -2.28220 D46 -0.12607 0.00230 0.00000 -0.02516 -0.02494 -0.15101 D47 1.87873 0.00031 0.00000 -0.01618 -0.01603 1.86270 D48 -1.90702 -0.00218 0.00000 0.00321 0.00315 -1.90387 D49 2.03227 0.00175 0.00000 -0.02228 -0.02289 2.00938 D50 -2.24611 -0.00025 0.00000 -0.01330 -0.01398 -2.26010 D51 0.25133 -0.00273 0.00000 0.00609 0.00520 0.25652 D52 -2.21022 0.00191 0.00000 -0.02911 -0.02823 -2.23845 D53 -0.20542 -0.00008 0.00000 -0.02013 -0.01932 -0.22474 D54 2.29202 -0.00257 0.00000 -0.00073 -0.00014 2.29188 Item Value Threshold Converged? Maximum Force 0.062379 0.000450 NO RMS Force 0.008757 0.000300 NO Maximum Displacement 0.173575 0.001800 NO RMS Displacement 0.041393 0.001200 NO Predicted change in Energy= 1.464281D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848875 0.734359 -0.014342 2 6 0 -0.829031 -0.683573 -0.008756 3 6 0 -2.062190 -1.375337 0.005629 4 6 0 -3.281330 -0.705522 0.013415 5 6 0 -3.300071 0.693391 0.010527 6 6 0 -2.098988 1.394841 -0.001350 7 6 0 0.311481 1.600407 -0.027695 8 6 0 0.352521 -1.529859 -0.012699 9 1 0 -2.052315 -2.465734 0.008931 10 1 0 -4.214421 -1.266117 0.021685 11 1 0 -4.247697 1.229049 0.016763 12 1 0 -2.115853 2.485126 -0.003678 13 1 0 0.612736 2.064973 -0.949113 14 1 0 0.635423 -2.009194 -0.936253 15 16 0 2.234341 -0.052575 0.313690 16 8 0 2.858992 -0.092084 1.589292 17 8 0 2.874906 -0.054061 -0.955110 18 1 0 0.596353 2.101389 0.879331 19 1 0 0.590443 -2.070045 0.890231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418082 0.000000 3 C 2.433793 1.414010 0.000000 4 C 2.826812 2.452498 1.391048 0.000000 5 C 2.451665 2.828859 2.410811 1.399042 0.000000 6 C 1.413926 2.435704 2.770431 2.410327 1.390961 7 C 1.447980 2.552978 3.806636 4.269344 3.723903 8 C 2.563209 1.453368 2.419720 3.726270 4.276075 9 H 3.418977 2.161673 1.090446 2.146822 3.396611 10 H 3.915367 3.435280 2.155060 1.088574 2.162367 11 H 3.434775 3.917404 3.399910 2.162508 1.088560 12 H 2.161141 3.420029 3.860847 3.396891 2.147764 13 H 2.186467 3.243065 4.461221 4.875024 4.255844 14 H 3.252713 2.182233 2.926778 4.235845 4.867080 15 S 3.198920 3.144261 4.506082 5.562295 5.592682 16 O 4.123460 4.062650 5.326608 6.368928 6.406522 17 O 3.920867 3.874405 5.200356 6.265914 6.294560 18 H 2.180849 3.252143 4.463051 4.864667 4.233131 19 H 3.279416 2.178390 2.881250 4.197779 4.852479 6 7 8 9 10 6 C 0.000000 7 C 2.419362 0.000000 8 C 3.816267 3.130571 0.000000 9 H 3.860870 4.703443 2.580614 0.000000 10 H 3.399453 5.357536 4.574681 2.472639 0.000000 11 H 2.155172 4.574494 5.364182 4.297811 2.495392 12 H 1.090418 2.583652 4.713073 4.951283 4.298425 13 H 2.949709 1.074983 3.723896 5.343000 5.944750 14 H 4.465254 3.736259 1.078307 2.885435 4.999079 15 S 4.579520 2.558570 2.414569 4.928654 6.568446 16 O 5.415039 3.459621 3.303932 5.679145 7.339544 17 O 5.267693 3.188810 3.070593 5.569834 7.258220 18 H 2.922272 1.074630 3.747150 5.350854 5.934576 19 H 4.475867 3.793761 1.078745 2.813792 4.948473 11 12 13 14 15 11 H 0.000000 12 H 2.474451 0.000000 13 H 5.025485 2.918146 0.000000 14 H 5.936271 5.351460 4.074250 0.000000 15 S 6.614192 5.046269 2.950980 2.819087 0.000000 16 O 7.397517 5.824830 4.017718 3.872718 1.420883 17 O 7.302218 5.679821 3.099638 2.972909 1.421330 18 H 4.996981 2.878024 1.828880 4.493858 2.764509 19 H 5.920689 5.373331 4.525711 1.828050 2.665517 16 17 18 19 16 O 0.000000 17 O 2.544736 0.000000 18 H 3.230310 3.633585 0.000000 19 H 3.089875 3.562056 4.171452 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878075 0.733005 -0.065356 2 6 0 -0.832627 -0.684277 -0.079609 3 6 0 -2.050253 -1.398974 -0.002026 4 6 0 -3.278582 -0.752088 0.086070 5 6 0 -3.322431 0.646167 0.102700 6 6 0 -2.136845 1.369922 0.029630 7 6 0 0.263836 1.620578 -0.135344 8 6 0 0.361562 -1.508337 -0.163987 9 1 0 -2.020737 -2.488959 -0.013662 10 1 0 -4.199410 -1.329995 0.141675 11 1 0 -4.277456 1.163997 0.171558 12 1 0 -2.173278 2.459654 0.042647 13 1 0 0.501970 2.101772 -1.066651 14 1 0 0.598102 -1.971126 -1.108773 15 16 0 2.232663 -0.000371 0.070883 16 8 0 2.931948 -0.043679 1.307019 17 8 0 2.797329 0.025396 -1.233214 18 1 0 0.592634 2.115766 0.759927 19 1 0 0.661844 -2.054883 0.716245 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3226269 0.5548602 0.4974518 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0798929518 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.007828 -0.000005 -0.005221 Ang= -1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.670218343082E-01 A.U. after 19 cycles NFock= 18 Conv=0.90D-08 -V/T= 1.0020 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 -0.000315804 0.000962167 -0.000817317 2 6 0.000275099 -0.001705562 -0.000934433 3 6 -0.000228962 0.000077458 0.000707716 4 6 0.000085775 0.000097128 0.000028428 5 6 0.000058798 -0.000095737 0.000015135 6 6 -0.000199172 -0.000059504 0.000638976 7 6 0.041614955 -0.035593354 0.012839343 8 6 0.045232307 0.035704610 0.014230486 9 1 -0.000000654 -0.000006512 -0.000082864 10 1 0.000022084 0.000003112 -0.000067969 11 1 0.000029463 -0.000006003 -0.000064830 12 1 -0.000017580 0.000000946 -0.000056185 13 1 0.002319742 -0.002687815 -0.000498896 14 1 0.001991605 0.002472136 -0.000195275 15 16 -0.086068105 0.001421147 -0.027260568 16 8 -0.003185958 -0.000348026 0.001059941 17 8 0.004103818 -0.000144102 0.001231758 18 1 -0.002504321 0.003446955 -0.000083023 19 1 -0.003213092 -0.003539044 -0.000690423 ------------------------------------------------------------------- Cartesian Forces: Max 0.086068105 RMS 0.016189962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054671446 RMS 0.007529311 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 --- -0.04614 -0.00613 -0.00438 0.00410 0.00861 Eigenvalues --- 0.01047 0.01139 0.01238 0.01742 0.02138 Eigenvalues --- 0.02180 0.02617 0.02640 0.02767 0.02951 Eigenvalues --- 0.03129 0.03482 0.03645 0.04055 0.04447 Eigenvalues --- 0.04771 0.05086 0.05146 0.06236 0.08667 Eigenvalues --- 0.10794 0.10905 0.11262 0.11275 0.12998 Eigenvalues --- 0.15030 0.15280 0.16456 0.23059 0.25685 Eigenvalues --- 0.25753 0.26207 0.26502 0.27056 0.27125 Eigenvalues --- 0.27762 0.28120 0.39179 0.40113 0.47383 Eigenvalues --- 0.50043 0.51326 0.52553 0.53391 0.54382 Eigenvalues --- 0.68227 Eigenvectors required to have negative eigenvalues: R14 R17 A31 A30 A24 1 -0.66453 -0.62481 0.18012 0.12470 0.12450 D14 D9 D11 D12 A32 1 -0.07933 0.07885 -0.07767 0.07720 -0.07215 RFO step: Lambda0=5.527697261D-02 Lambda=-1.35620801D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.312 Iteration 1 RMS(Cart)= 0.03906783 RMS(Int)= 0.00590623 Iteration 2 RMS(Cart)= 0.00832600 RMS(Int)= 0.00068894 Iteration 3 RMS(Cart)= 0.00002474 RMS(Int)= 0.00068876 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67979 -0.00321 0.00000 0.00432 0.00428 2.68406 R2 2.67193 -0.00019 0.00000 0.00096 0.00093 2.67286 R3 2.73628 -0.00184 0.00000 -0.01653 -0.01676 2.71953 R4 2.67209 -0.00019 0.00000 0.00162 0.00162 2.67371 R5 2.74647 -0.00254 0.00000 -0.00766 -0.00744 2.73902 R6 2.62870 0.00019 0.00000 -0.00057 -0.00054 2.62816 R7 2.06065 0.00001 0.00000 0.00039 0.00039 2.06104 R8 2.64381 0.00047 0.00000 -0.00019 -0.00016 2.64365 R9 2.05711 -0.00002 0.00000 0.00010 0.00010 2.05721 R10 2.62854 0.00020 0.00000 -0.00067 -0.00067 2.62787 R11 2.05708 -0.00003 0.00000 -0.00002 -0.00002 2.05706 R12 2.06059 0.00000 0.00000 0.00026 0.00026 2.06085 R13 2.03142 -0.00008 0.00000 -0.00529 -0.00529 2.02614 R14 4.83500 -0.05269 0.00000 0.26272 0.26246 5.09746 R15 2.03076 0.00087 0.00000 -0.00529 -0.00529 2.02547 R16 2.03770 -0.00041 0.00000 -0.00024 -0.00024 2.03746 R17 4.56287 -0.05467 0.00000 -0.02783 -0.02753 4.53534 R18 2.03853 0.00049 0.00000 0.00090 0.00090 2.03943 R19 2.68508 -0.00044 0.00000 -0.00171 -0.00171 2.68337 R20 2.68593 0.00075 0.00000 -0.00085 -0.00085 2.68508 A1 2.07078 0.00094 0.00000 0.00035 0.00047 2.07126 A2 2.19798 -0.00494 0.00000 -0.00257 -0.00303 2.19495 A3 2.01442 0.00400 0.00000 0.00220 0.00251 2.01693 A4 2.06804 0.00084 0.00000 -0.00407 -0.00414 2.06390 A5 2.20632 -0.00471 0.00000 0.00791 0.00793 2.21425 A6 2.00882 0.00387 0.00000 -0.00386 -0.00383 2.00499 A7 2.12800 -0.00090 0.00000 0.00315 0.00314 2.13114 A8 2.07297 0.00045 0.00000 -0.00158 -0.00158 2.07139 A9 2.08222 0.00045 0.00000 -0.00157 -0.00157 2.08065 A10 2.08656 0.00004 0.00000 -0.00009 -0.00007 2.08650 A11 2.09822 -0.00003 0.00000 -0.00017 -0.00018 2.09803 A12 2.09840 -0.00001 0.00000 0.00026 0.00025 2.09865 A13 2.08598 0.00002 0.00000 -0.00095 -0.00096 2.08502 A14 2.09865 0.00000 0.00000 0.00067 0.00067 2.09933 A15 2.09855 -0.00002 0.00000 0.00028 0.00029 2.09884 A16 2.12699 -0.00094 0.00000 0.00157 0.00148 2.12848 A17 2.07228 0.00049 0.00000 -0.00167 -0.00163 2.07064 A18 2.08391 0.00045 0.00000 0.00009 0.00013 2.08404 A19 2.08399 0.00096 0.00000 0.02769 0.02456 2.10855 A20 1.78709 -0.00066 0.00000 -0.02019 -0.02048 1.76661 A21 2.07542 -0.00078 0.00000 0.01508 0.01252 2.08795 A22 1.75479 -0.00343 0.00000 -0.06634 -0.06583 1.68896 A23 2.03499 -0.00024 0.00000 0.01723 0.01270 2.04770 A24 1.56014 0.00430 0.00000 -0.04979 -0.04888 1.51126 A25 2.06514 0.00090 0.00000 0.00865 0.00932 2.07447 A26 1.85144 -0.00007 0.00000 0.04940 0.04972 1.90116 A27 2.05852 -0.00120 0.00000 -0.00088 -0.00081 2.05772 A28 1.75511 -0.00344 0.00000 -0.06220 -0.06194 1.69318 A29 2.02243 -0.00023 0.00000 0.00880 0.00757 2.02999 A30 1.59213 0.00456 0.00000 -0.01964 -0.02031 1.57183 A31 1.36077 0.01104 0.00000 -0.04219 -0.04235 1.31842 A32 2.05798 -0.00551 0.00000 0.03240 0.03210 2.09008 A33 1.79289 0.00187 0.00000 -0.02067 -0.02111 1.77178 A34 2.03417 -0.00609 0.00000 0.00138 0.00189 2.03606 A35 1.80281 0.00198 0.00000 -0.01273 -0.01319 1.78961 A36 2.21837 0.00108 0.00000 0.01545 0.01532 2.23369 D1 0.00318 0.00000 0.00000 0.00418 0.00443 0.00761 D2 -3.13525 0.00014 0.00000 0.01114 0.01156 -3.12368 D3 3.14069 -0.00016 0.00000 -0.00353 -0.00310 3.13759 D4 0.00226 -0.00002 0.00000 0.00344 0.00404 0.00630 D5 -0.00516 -0.00008 0.00000 -0.00785 -0.00802 -0.01318 D6 3.13956 -0.00001 0.00000 -0.00296 -0.00300 3.13656 D7 3.14009 0.00008 0.00000 -0.00093 -0.00124 3.13885 D8 0.00163 0.00015 0.00000 0.00396 0.00378 0.00541 D9 1.77558 -0.00144 0.00000 -0.10618 -0.10690 1.66867 D10 -0.14091 0.00280 0.00000 -0.02311 -0.02240 -0.16331 D11 -1.82082 -0.00166 0.00000 0.04293 0.04367 -1.77716 D12 -1.36998 -0.00160 0.00000 -0.11367 -0.11422 -1.48421 D13 2.99671 0.00264 0.00000 -0.03060 -0.02972 2.96700 D14 1.31680 -0.00182 0.00000 0.03544 0.03635 1.35315 D15 0.00078 0.00009 0.00000 0.00208 0.00191 0.00269 D16 3.14050 0.00000 0.00000 -0.00112 -0.00116 3.13934 D17 3.13957 -0.00005 0.00000 -0.00408 -0.00437 3.13520 D18 -0.00390 -0.00014 0.00000 -0.00728 -0.00744 -0.01134 D19 -1.80317 0.00107 0.00000 0.07124 0.07118 -1.73199 D20 0.14883 -0.00282 0.00000 0.03231 0.03299 0.18183 D21 1.89863 0.00212 0.00000 0.03766 0.03783 1.93646 D22 1.34149 0.00121 0.00000 0.07800 0.07811 1.41960 D23 -2.98969 -0.00268 0.00000 0.03907 0.03993 -2.94977 D24 -1.23989 0.00226 0.00000 0.04442 0.04476 -1.19514 D25 -0.00295 -0.00009 0.00000 -0.00493 -0.00493 -0.00788 D26 3.13862 -0.00010 0.00000 -0.00506 -0.00499 3.13363 D27 3.14053 0.00001 0.00000 -0.00171 -0.00184 3.13868 D28 -0.00108 -0.00001 0.00000 -0.00184 -0.00191 -0.00299 D29 0.00104 0.00000 0.00000 0.00134 0.00143 0.00247 D30 -3.14136 -0.00001 0.00000 0.00016 0.00019 -3.14118 D31 -3.14054 0.00001 0.00000 0.00147 0.00150 -3.13904 D32 0.00025 0.00001 0.00000 0.00029 0.00025 0.00050 D33 0.00305 0.00009 0.00000 0.00509 0.00507 0.00812 D34 3.14149 0.00002 0.00000 0.00016 0.00002 3.14151 D35 -3.13774 0.00009 0.00000 0.00626 0.00632 -3.13141 D36 0.00071 0.00002 0.00000 0.00134 0.00127 0.00197 D37 0.15011 -0.00172 0.00000 0.02556 0.02509 0.17520 D38 -1.83685 -0.00017 0.00000 0.04443 0.04465 -1.79219 D39 1.91500 0.00210 0.00000 0.00796 0.00816 1.92316 D40 -2.00568 -0.00119 0.00000 0.02853 0.02844 -1.97724 D41 2.29055 0.00036 0.00000 0.04740 0.04800 2.33855 D42 -0.24078 0.00263 0.00000 0.01092 0.01150 -0.22928 D43 2.23609 -0.00153 0.00000 0.02656 0.02556 2.26166 D44 0.24914 0.00001 0.00000 0.04543 0.04512 0.29426 D45 -2.28220 0.00228 0.00000 0.00895 0.00863 -2.27357 D46 -0.15101 0.00170 0.00000 -0.02661 -0.02644 -0.17745 D47 1.86270 0.00053 0.00000 -0.00945 -0.00930 1.85340 D48 -1.90387 -0.00212 0.00000 0.00120 0.00115 -1.90271 D49 2.00938 0.00106 0.00000 -0.02563 -0.02615 1.98323 D50 -2.26010 -0.00012 0.00000 -0.00848 -0.00902 -2.26911 D51 0.25652 -0.00276 0.00000 0.00218 0.00144 0.25796 D52 -2.23845 0.00142 0.00000 -0.02823 -0.02765 -2.26609 D53 -0.22474 0.00025 0.00000 -0.01107 -0.01051 -0.23525 D54 2.29188 -0.00240 0.00000 -0.00041 -0.00006 2.29183 Item Value Threshold Converged? Maximum Force 0.054671 0.000450 NO RMS Force 0.007529 0.000300 NO Maximum Displacement 0.199609 0.001800 NO RMS Displacement 0.044306 0.001200 NO Predicted change in Energy= 1.169712D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872798 0.763483 -0.032848 2 6 0 -0.829993 -0.656166 -0.020928 3 6 0 -2.055272 -1.362912 0.011491 4 6 0 -3.284002 -0.711646 0.028541 5 6 0 -3.323757 0.686735 0.023033 6 6 0 -2.133126 1.404747 -0.002421 7 6 0 0.268935 1.639117 -0.060347 8 6 0 0.355203 -1.490506 -0.026622 9 1 0 -2.030611 -2.453264 0.018661 10 1 0 -4.208371 -1.286406 0.045979 11 1 0 -4.278860 1.208780 0.036608 12 1 0 -2.165190 2.494823 -0.006775 13 1 0 0.634071 2.036508 -0.986812 14 1 0 0.683283 -1.922109 -0.958583 15 16 0 2.281371 -0.109408 0.350795 16 8 0 2.887470 -0.197713 1.631885 17 8 0 2.917571 -0.113518 -0.919693 18 1 0 0.588913 2.121162 0.841911 19 1 0 0.581587 -2.052271 0.866623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420345 0.000000 3 C 2.433468 1.414867 0.000000 4 C 2.827310 2.455135 1.390761 0.000000 5 C 2.452797 2.832698 2.410444 1.398957 0.000000 6 C 1.414416 2.438414 2.768789 2.409273 1.390608 7 C 1.439112 2.545098 3.797272 4.261145 3.717717 8 C 2.566806 1.449429 2.414150 3.722027 4.275230 9 H 3.419159 2.161623 1.090655 2.145768 3.395857 10 H 3.915905 3.437313 2.154735 1.088628 2.162487 11 H 3.435749 3.921226 3.399790 2.162832 1.088547 12 H 2.160670 3.422233 3.859344 3.396238 2.147638 13 H 2.191185 3.213551 4.448059 4.892299 4.301869 14 H 3.238947 2.184447 2.958619 4.263682 4.881189 15 S 3.295133 3.180835 4.526905 5.607131 5.670867 16 O 4.223132 4.094081 5.330484 6.397023 6.476882 17 O 3.990304 3.891849 5.211263 6.302097 6.362650 18 H 2.178324 3.235945 4.451976 4.866811 4.247015 19 H 3.294352 2.174721 2.856482 4.176414 4.844121 6 7 8 9 10 6 C 0.000000 7 C 2.414163 0.000000 8 C 3.817704 3.130994 0.000000 9 H 3.859431 4.694863 2.573143 0.000000 10 H 3.398719 5.349417 4.568713 2.470819 0.000000 11 H 2.155017 4.569138 5.363271 4.297151 2.496198 12 H 1.090555 2.580711 4.715466 4.949982 4.298262 13 H 3.004252 1.072185 3.666001 5.316913 5.963024 14 H 4.462553 3.696057 1.078178 2.932977 5.034039 15 S 4.680301 2.697457 2.400000 4.919062 6.602651 16 O 5.517719 3.618607 3.291555 5.646019 7.351960 17 O 5.353136 3.290209 3.042927 5.553326 7.286100 18 H 2.938647 1.071832 3.721978 5.335263 5.937926 19 H 4.480612 3.818818 1.079220 2.775502 4.919726 11 12 13 14 15 11 H 0.000000 12 H 2.474548 0.000000 13 H 5.086198 3.001064 0.000000 14 H 5.951111 5.341256 3.959023 0.000000 15 S 6.698728 5.165441 3.017904 2.748498 0.000000 16 O 7.475253 5.955193 4.114258 3.813464 1.419981 17 O 7.379133 5.785440 3.137114 2.874815 1.420883 18 H 5.017586 2.906024 1.831238 4.427045 2.842719 19 H 5.911625 5.383648 4.489553 1.832665 2.632501 16 17 18 19 16 O 0.000000 17 O 2.553145 0.000000 18 H 3.359256 3.676914 0.000000 19 H 3.056487 3.522288 4.173513 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926759 0.759928 -0.074300 2 6 0 -0.830310 -0.656733 -0.108189 3 6 0 -2.023804 -1.411567 -0.020759 4 6 0 -3.272421 -0.809669 0.092790 5 6 0 -3.364627 0.585688 0.132239 6 6 0 -2.205663 1.350224 0.054264 7 6 0 0.177424 1.680045 -0.146475 8 6 0 0.382448 -1.443516 -0.213248 9 1 0 -1.958046 -2.499891 -0.048253 10 1 0 -4.171705 -1.420463 0.150484 11 1 0 -4.335756 1.069331 0.221302 12 1 0 -2.278615 2.437902 0.085022 13 1 0 0.467814 2.117173 -1.081447 14 1 0 0.666483 -1.835718 -1.176560 15 16 0 2.275808 0.000894 0.084855 16 8 0 2.965021 -0.099368 1.322304 17 8 0 2.829637 0.057222 -1.222436 18 1 0 0.535910 2.148850 0.748250 19 1 0 0.685992 -2.020726 0.646639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3159559 0.5432041 0.4885754 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.1675800009 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.010117 -0.000049 -0.005682 Ang= -1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.785002350750E-01 A.U. after 20 cycles NFock= 19 Conv=0.60D-08 -V/T= 1.0023 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 -0.001043771 0.001339015 -0.001469678 2 6 0.000578783 -0.003073091 -0.001882557 3 6 -0.000907231 0.000112258 0.001841230 4 6 0.000426784 -0.000367259 0.000081970 5 6 0.000332843 0.000389646 0.000031341 6 6 -0.000820809 -0.000106757 0.001745854 7 6 0.034904478 -0.029768735 0.010704737 8 6 0.041019512 0.030168800 0.013519382 9 1 0.000019313 0.000004163 -0.000142969 10 1 -0.000001814 0.000001461 -0.000163002 11 1 0.000013409 -0.000011818 -0.000152297 12 1 -0.000012221 -0.000016254 -0.000068598 13 1 0.002145502 -0.002741569 -0.001010983 14 1 0.001295790 0.002261362 -0.000311112 15 16 -0.072272769 0.002697504 -0.023910555 16 8 -0.002626411 -0.000834554 0.000950717 17 8 0.003827048 -0.000268519 0.001080328 18 1 -0.002835595 0.004688732 0.000300945 19 1 -0.004042839 -0.004474387 -0.001144754 ------------------------------------------------------------------- Cartesian Forces: Max 0.072272769 RMS 0.013851442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046154314 RMS 0.006244686 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 --- -0.05162 -0.00565 -0.00419 0.00409 0.00842 Eigenvalues --- 0.01046 0.01139 0.01238 0.01741 0.02135 Eigenvalues --- 0.02178 0.02614 0.02640 0.02767 0.02950 Eigenvalues --- 0.03140 0.03478 0.03642 0.04038 0.04437 Eigenvalues --- 0.04754 0.05026 0.05153 0.06236 0.08658 Eigenvalues --- 0.10712 0.10905 0.11260 0.11273 0.12970 Eigenvalues --- 0.15030 0.15277 0.16454 0.23031 0.25684 Eigenvalues --- 0.25752 0.26207 0.26500 0.27039 0.27120 Eigenvalues --- 0.27761 0.28120 0.39163 0.40046 0.47351 Eigenvalues --- 0.50043 0.51325 0.52536 0.53390 0.54381 Eigenvalues --- 0.68220 Eigenvectors required to have negative eigenvalues: R14 R17 A31 A30 A24 1 0.67262 0.61402 -0.17742 -0.11763 -0.10917 D12 D9 D22 D19 A32 1 -0.10238 -0.09981 0.08648 0.08413 0.07683 RFO step: Lambda0=4.089493517D-02 Lambda=-1.73956437D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.05119150 RMS(Int)= 0.00528718 Iteration 2 RMS(Cart)= 0.00723740 RMS(Int)= 0.00064386 Iteration 3 RMS(Cart)= 0.00002006 RMS(Int)= 0.00064374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68406 -0.00157 0.00000 0.00601 0.00589 2.68995 R2 2.67286 0.00022 0.00000 0.00230 0.00225 2.67511 R3 2.71953 -0.00046 0.00000 -0.01511 -0.01540 2.70412 R4 2.67371 0.00025 0.00000 0.00391 0.00390 2.67761 R5 2.73902 -0.00233 0.00000 -0.01223 -0.01200 2.72702 R6 2.62816 -0.00018 0.00000 -0.00271 -0.00267 2.62549 R7 2.06104 0.00000 0.00000 0.00043 0.00043 2.06147 R8 2.64365 0.00071 0.00000 0.00198 0.00204 2.64568 R9 2.05721 0.00000 0.00000 0.00027 0.00027 2.05747 R10 2.62787 -0.00017 0.00000 -0.00264 -0.00263 2.62524 R11 2.05706 -0.00002 0.00000 -0.00003 -0.00003 2.05702 R12 2.06085 -0.00002 0.00000 0.00018 0.00018 2.06103 R13 2.02614 0.00059 0.00000 -0.00162 -0.00162 2.02452 R14 5.09746 -0.04253 0.00000 0.25452 0.25426 5.35172 R15 2.02547 0.00152 0.00000 0.00066 0.00066 2.02613 R16 2.03746 -0.00024 0.00000 -0.00084 -0.00084 2.03662 R17 4.53534 -0.04615 0.00000 -0.00585 -0.00547 4.52987 R18 2.03943 0.00053 0.00000 0.00165 0.00165 2.04108 R19 2.68337 -0.00021 0.00000 -0.00187 -0.00187 2.68151 R20 2.68508 0.00075 0.00000 -0.00019 -0.00019 2.68489 A1 2.07126 0.00064 0.00000 0.00108 0.00123 2.07249 A2 2.19495 -0.00405 0.00000 -0.00729 -0.00807 2.18687 A3 2.01693 0.00341 0.00000 0.00604 0.00654 2.02347 A4 2.06390 0.00046 0.00000 -0.00561 -0.00567 2.05824 A5 2.21425 -0.00361 0.00000 0.00479 0.00458 2.21883 A6 2.00499 0.00315 0.00000 0.00067 0.00079 2.00579 A7 2.13114 -0.00066 0.00000 0.00356 0.00350 2.13464 A8 2.07139 0.00031 0.00000 -0.00315 -0.00314 2.06825 A9 2.08065 0.00035 0.00000 -0.00044 -0.00043 2.08022 A10 2.08650 0.00017 0.00000 0.00041 0.00042 2.08692 A11 2.09803 -0.00008 0.00000 0.00044 0.00043 2.09847 A12 2.09865 -0.00009 0.00000 -0.00085 -0.00085 2.09780 A13 2.08502 0.00013 0.00000 -0.00085 -0.00087 2.08415 A14 2.09933 -0.00007 0.00000 -0.00023 -0.00022 2.09911 A15 2.09884 -0.00006 0.00000 0.00108 0.00108 2.09992 A16 2.12848 -0.00073 0.00000 0.00123 0.00108 2.12956 A17 2.07064 0.00038 0.00000 -0.00209 -0.00203 2.06861 A18 2.08404 0.00035 0.00000 0.00079 0.00083 2.08487 A19 2.10855 0.00069 0.00000 0.02684 0.02343 2.13198 A20 1.76661 -0.00099 0.00000 -0.01435 -0.01489 1.75172 A21 2.08795 -0.00079 0.00000 0.00302 0.00177 2.08971 A22 1.68896 -0.00271 0.00000 -0.08694 -0.08649 1.60247 A23 2.04770 -0.00012 0.00000 0.00498 0.00181 2.04951 A24 1.51126 0.00455 0.00000 -0.01679 -0.01575 1.49552 A25 2.07447 0.00051 0.00000 0.01472 0.01566 2.09013 A26 1.90116 0.00022 0.00000 0.05066 0.05065 1.95181 A27 2.05772 -0.00158 0.00000 -0.00833 -0.00865 2.04906 A28 1.69318 -0.00259 0.00000 -0.07232 -0.07170 1.62147 A29 2.02999 -0.00010 0.00000 0.00609 0.00522 2.03522 A30 1.57183 0.00476 0.00000 -0.00465 -0.00522 1.56661 A31 1.31842 0.00895 0.00000 -0.04837 -0.04843 1.26999 A32 2.09008 -0.00401 0.00000 0.04810 0.04777 2.13785 A33 1.77178 0.00166 0.00000 -0.03009 -0.03101 1.74077 A34 2.03606 -0.00523 0.00000 0.00736 0.00802 2.04408 A35 1.78961 0.00188 0.00000 -0.02358 -0.02418 1.76544 A36 2.23369 0.00061 0.00000 0.01430 0.01409 2.24778 D1 0.00761 -0.00001 0.00000 0.00439 0.00474 0.01235 D2 -3.12368 0.00026 0.00000 0.02319 0.02379 -3.09989 D3 3.13759 -0.00030 0.00000 -0.01414 -0.01344 3.12416 D4 0.00630 -0.00003 0.00000 0.00466 0.00561 0.01192 D5 -0.01318 -0.00018 0.00000 -0.01449 -0.01473 -0.02791 D6 3.13656 -0.00004 0.00000 -0.00433 -0.00440 3.13216 D7 3.13885 0.00013 0.00000 0.00227 0.00186 3.14072 D8 0.00541 0.00027 0.00000 0.01242 0.01219 0.01760 D9 1.66867 -0.00156 0.00000 -0.14386 -0.14446 1.52422 D10 -0.16331 0.00215 0.00000 -0.03795 -0.03688 -0.20019 D11 -1.77716 -0.00243 0.00000 -0.01065 -0.01026 -1.78741 D12 -1.48421 -0.00186 0.00000 -0.16191 -0.16221 -1.64642 D13 2.96700 0.00185 0.00000 -0.05600 -0.05464 2.91236 D14 1.35315 -0.00273 0.00000 -0.02870 -0.02801 1.32514 D15 0.00269 0.00019 0.00000 0.00837 0.00812 0.01081 D16 3.13934 0.00000 0.00000 -0.00019 -0.00025 3.13909 D17 3.13520 -0.00008 0.00000 -0.00818 -0.00860 3.12660 D18 -0.01134 -0.00027 0.00000 -0.01674 -0.01697 -0.02831 D19 -1.73199 0.00076 0.00000 0.09922 0.09916 -1.63283 D20 0.18183 -0.00209 0.00000 0.05133 0.05231 0.23414 D21 1.93646 0.00313 0.00000 0.07246 0.07249 2.00894 D22 1.41960 0.00103 0.00000 0.11751 0.11776 1.53736 D23 -2.94977 -0.00181 0.00000 0.06961 0.07091 -2.87886 D24 -1.19514 0.00341 0.00000 0.09074 0.09108 -1.10405 D25 -0.00788 -0.00018 0.00000 -0.01139 -0.01141 -0.01929 D26 3.13363 -0.00022 0.00000 -0.01250 -0.01242 3.12121 D27 3.13868 0.00001 0.00000 -0.00278 -0.00297 3.13571 D28 -0.00299 -0.00003 0.00000 -0.00389 -0.00399 -0.00698 D29 0.00247 -0.00001 0.00000 0.00131 0.00143 0.00391 D30 -3.14118 -0.00002 0.00000 -0.00081 -0.00078 3.14123 D31 -3.13904 0.00003 0.00000 0.00242 0.00245 -3.13659 D32 0.00050 0.00001 0.00000 0.00030 0.00024 0.00073 D33 0.00812 0.00019 0.00000 0.01168 0.01166 0.01978 D34 3.14151 0.00005 0.00000 0.00143 0.00123 -3.14045 D35 -3.13141 0.00020 0.00000 0.01380 0.01388 -3.11754 D36 0.00197 0.00006 0.00000 0.00355 0.00345 0.00542 D37 0.17520 -0.00108 0.00000 0.04175 0.04101 0.21621 D38 -1.79219 0.00021 0.00000 0.05995 0.06049 -1.73170 D39 1.92316 0.00195 0.00000 0.01611 0.01666 1.93982 D40 -1.97724 -0.00068 0.00000 0.04476 0.04377 -1.93347 D41 2.33855 0.00061 0.00000 0.06296 0.06325 2.40180 D42 -0.22928 0.00235 0.00000 0.01912 0.01942 -0.20986 D43 2.26166 -0.00104 0.00000 0.04094 0.03951 2.30116 D44 0.29426 0.00025 0.00000 0.05914 0.05899 0.35325 D45 -2.27357 0.00199 0.00000 0.01530 0.01516 -2.25841 D46 -0.17745 0.00101 0.00000 -0.04389 -0.04371 -0.22116 D47 1.85340 0.00059 0.00000 -0.01125 -0.01107 1.84232 D48 -1.90271 -0.00197 0.00000 -0.00872 -0.00889 -1.91160 D49 1.98323 0.00038 0.00000 -0.04404 -0.04445 1.93878 D50 -2.26911 -0.00003 0.00000 -0.01139 -0.01181 -2.28093 D51 0.25796 -0.00259 0.00000 -0.00886 -0.00963 0.24833 D52 -2.26609 0.00078 0.00000 -0.04306 -0.04269 -2.30878 D53 -0.23525 0.00036 0.00000 -0.01041 -0.01005 -0.24530 D54 2.29183 -0.00220 0.00000 -0.00788 -0.00787 2.28396 Item Value Threshold Converged? Maximum Force 0.046154 0.000450 NO RMS Force 0.006245 0.000300 NO Maximum Displacement 0.212767 0.001800 NO RMS Displacement 0.054738 0.001200 NO Predicted change in Energy= 8.025856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897197 0.790876 -0.065705 2 6 0 -0.831069 -0.630932 -0.047632 3 6 0 -2.049450 -1.351157 0.019576 4 6 0 -3.285489 -0.717704 0.054763 5 6 0 -3.345516 0.681022 0.046896 6 6 0 -2.166510 1.414235 -0.000762 7 6 0 0.230524 1.670576 -0.110695 8 6 0 0.358515 -1.447801 -0.056847 9 1 0 -2.009787 -2.441251 0.031539 10 1 0 -4.201736 -1.304947 0.087213 11 1 0 -4.307824 1.189093 0.073845 12 1 0 -2.212445 2.503907 -0.005832 13 1 0 0.679625 1.975050 -1.034463 14 1 0 0.750726 -1.810990 -0.992673 15 16 0 2.326865 -0.161332 0.408668 16 8 0 2.907761 -0.310304 1.694710 17 8 0 2.963731 -0.164150 -0.861379 18 1 0 0.552828 2.168042 0.782737 19 1 0 0.552874 -2.052796 0.816541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423460 0.000000 3 C 2.433776 1.416930 0.000000 4 C 2.827413 2.458087 1.389350 0.000000 5 C 2.453368 2.837711 2.410454 1.400036 0.000000 6 C 1.415609 2.443012 2.767944 2.408394 1.389219 7 C 1.430961 2.535330 3.787627 4.253658 3.713773 8 C 2.566821 1.443077 2.411115 3.718100 4.273465 9 H 3.419643 2.161688 1.090881 2.144427 3.396027 10 H 3.916100 3.440040 2.153845 1.088768 2.163056 11 H 3.436630 3.926204 3.399422 2.163656 1.088531 12 H 2.160541 3.425955 3.858592 3.396156 2.146984 13 H 2.197073 3.169728 4.429729 4.915228 4.364128 14 H 3.216306 2.188084 3.012818 4.310850 4.906121 15 S 3.395042 3.225102 4.551835 5.650957 5.745985 16 O 4.334671 4.137320 5.335110 6.419638 6.542286 17 O 4.056099 3.909038 5.226571 6.340228 6.430076 18 H 2.172329 3.230935 4.442862 4.856970 4.236718 19 H 3.311728 2.164207 2.810612 4.134708 4.823232 6 7 8 9 10 6 C 0.000000 7 C 2.413206 0.000000 8 C 3.817086 3.121467 0.000000 9 H 3.858805 4.684692 2.569749 0.000000 10 H 3.397623 5.342081 4.564762 2.469601 0.000000 11 H 2.154410 4.567547 5.361438 4.296762 2.496331 12 H 1.090652 2.583318 4.714705 4.949450 4.298059 13 H 3.079535 1.071329 3.574179 5.279490 5.987005 14 H 4.460518 3.629021 1.077731 3.011091 5.094027 15 S 4.779169 2.832008 2.397104 4.913940 6.635798 16 O 5.621111 3.788268 3.295529 5.611538 7.356516 17 O 5.436113 3.376414 3.013665 5.542415 7.317456 18 H 2.928633 1.072181 3.717120 5.326995 5.928852 19 H 4.481444 3.850608 1.080093 2.708202 4.868010 11 12 13 14 15 11 H 0.000000 12 H 2.475015 0.000000 13 H 5.169210 3.114778 0.000000 14 H 5.977197 5.326591 3.786938 0.000000 15 S 6.779001 5.280213 3.059437 2.677563 0.000000 16 O 7.545865 6.085076 4.199502 3.758576 1.418992 17 O 7.455295 5.885855 3.134210 2.761650 1.420783 18 H 5.008674 2.895062 1.831813 4.361644 2.951799 19 H 5.889638 5.393221 4.434617 1.835993 2.625079 16 17 18 19 16 O 0.000000 17 O 2.560876 0.000000 18 H 3.538306 3.735598 0.000000 19 H 3.058260 3.492081 4.220974 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977772 0.785931 -0.094454 2 6 0 -0.831620 -0.628627 -0.156945 3 6 0 -2.000293 -1.422093 -0.046007 4 6 0 -3.264044 -0.865372 0.106602 5 6 0 -3.402116 0.526028 0.177615 6 6 0 -2.271997 1.329147 0.089514 7 6 0 0.093316 1.731935 -0.168591 8 6 0 0.397893 -1.372250 -0.290341 9 1 0 -1.899365 -2.507187 -0.095059 10 1 0 -4.141653 -1.506663 0.169566 11 1 0 -4.386858 0.974337 0.296780 12 1 0 -2.378662 2.413108 0.145835 13 1 0 0.458401 2.107780 -1.103042 14 1 0 0.742569 -1.664848 -1.268651 15 16 0 2.319674 0.003767 0.108958 16 8 0 2.997375 -0.174049 1.342912 17 8 0 2.864371 0.101476 -1.199623 18 1 0 0.449804 2.202768 0.726287 19 1 0 0.686803 -2.007171 0.534285 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3047274 0.5315725 0.4798771 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2590597864 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.013406 0.000148 -0.005279 Ang= -1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.860810897365E-01 A.U. after 21 cycles NFock= 20 Conv=0.42D-08 -V/T= 1.0025 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 0.002961080 0.003520404 -0.003369432 2 6 0.004222778 -0.005091682 -0.004479049 3 6 -0.004314038 -0.000127662 0.004774378 4 6 0.002178421 -0.003230047 0.000183556 5 6 0.001859945 0.003432034 0.000024326 6 6 -0.004315886 -0.000097095 0.004785404 7 6 0.024621368 -0.024273932 0.008912943 8 6 0.030031092 0.023528907 0.012200566 9 1 0.000015860 -0.000015415 -0.000279307 10 1 -0.000053865 -0.000006455 -0.000406352 11 1 -0.000039994 -0.000015901 -0.000373286 12 1 0.000019125 0.000009829 -0.000154275 13 1 0.003220602 -0.004815885 -0.000776655 14 1 0.001952880 0.003663163 -0.000370013 15 16 -0.054548213 0.003636389 -0.019558733 16 8 -0.002296365 -0.001174831 0.000910600 17 8 0.003337430 -0.000151538 0.000876221 18 1 -0.004356998 0.006988293 -0.000646296 19 1 -0.004495221 -0.005778574 -0.002254594 ------------------------------------------------------------------- Cartesian Forces: Max 0.054548213 RMS 0.010808139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034888621 RMS 0.004844915 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 --- -0.05676 -0.01033 -0.00066 0.00409 0.00812 Eigenvalues --- 0.01045 0.01138 0.01238 0.01740 0.02123 Eigenvalues --- 0.02176 0.02607 0.02639 0.02766 0.02948 Eigenvalues --- 0.03129 0.03469 0.03642 0.04020 0.04420 Eigenvalues --- 0.04732 0.04951 0.05114 0.06230 0.08642 Eigenvalues --- 0.10596 0.10905 0.11254 0.11270 0.12904 Eigenvalues --- 0.15028 0.15273 0.16444 0.22932 0.25684 Eigenvalues --- 0.25751 0.26206 0.26493 0.27025 0.27118 Eigenvalues --- 0.27761 0.28120 0.38988 0.39968 0.47303 Eigenvalues --- 0.50043 0.51324 0.52516 0.53379 0.54378 Eigenvalues --- 0.68204 Eigenvectors required to have negative eigenvalues: R14 R17 A31 D12 D9 1 0.64675 0.62049 -0.17140 -0.14148 -0.13232 D22 D19 A30 A22 A28 1 0.11958 0.11001 -0.10653 -0.09712 -0.08328 RFO step: Lambda0=2.327322530D-02 Lambda=-2.74968843D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.06216200 RMS(Int)= 0.00348812 Iteration 2 RMS(Cart)= 0.00351143 RMS(Int)= 0.00071005 Iteration 3 RMS(Cart)= 0.00001517 RMS(Int)= 0.00070987 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00070987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68995 0.00078 0.00000 0.00414 0.00415 2.69410 R2 2.67511 0.00251 0.00000 0.01879 0.01875 2.69386 R3 2.70412 -0.00248 0.00000 -0.02505 -0.02542 2.67870 R4 2.67761 0.00246 0.00000 0.02002 0.02004 2.69765 R5 2.72702 -0.00427 0.00000 -0.02535 -0.02496 2.70206 R6 2.62549 -0.00195 0.00000 -0.01726 -0.01723 2.60826 R7 2.06147 0.00001 0.00000 0.00042 0.00042 2.06189 R8 2.64568 0.00285 0.00000 0.01745 0.01747 2.66316 R9 2.05747 0.00004 0.00000 0.00056 0.00056 2.05803 R10 2.62524 -0.00197 0.00000 -0.01738 -0.01738 2.60786 R11 2.05702 0.00002 0.00000 0.00022 0.00022 2.05725 R12 2.06103 0.00001 0.00000 0.00024 0.00024 2.06127 R13 2.02452 0.00065 0.00000 0.00150 0.00150 2.02602 R14 5.35172 -0.03157 0.00000 0.21662 0.21626 5.56798 R15 2.02613 0.00139 0.00000 0.00533 0.00533 2.03146 R16 2.03662 -0.00020 0.00000 -0.00036 -0.00036 2.03625 R17 4.52987 -0.03489 0.00000 -0.01774 -0.01733 4.51254 R18 2.04108 0.00060 0.00000 0.00472 0.00472 2.04580 R19 2.68151 0.00001 0.00000 -0.00158 -0.00158 2.67993 R20 2.68489 0.00071 0.00000 0.00110 0.00110 2.68599 A1 2.07249 0.00003 0.00000 -0.00073 -0.00059 2.07190 A2 2.18687 -0.00256 0.00000 -0.00730 -0.00828 2.17859 A3 2.02347 0.00252 0.00000 0.00729 0.00776 2.03123 A4 2.05824 -0.00002 0.00000 -0.00675 -0.00690 2.05133 A5 2.21883 -0.00249 0.00000 0.00140 0.00127 2.22010 A6 2.00579 0.00250 0.00000 0.00458 0.00442 2.01020 A7 2.13464 -0.00049 0.00000 0.00346 0.00340 2.13804 A8 2.06825 0.00021 0.00000 -0.00876 -0.00880 2.05945 A9 2.08022 0.00027 0.00000 0.00511 0.00509 2.08531 A10 2.08692 0.00050 0.00000 0.00164 0.00161 2.08853 A11 2.09847 -0.00023 0.00000 0.00519 0.00519 2.10366 A12 2.09780 -0.00027 0.00000 -0.00682 -0.00681 2.09099 A13 2.08415 0.00047 0.00000 0.00035 0.00029 2.08444 A14 2.09911 -0.00026 0.00000 -0.00627 -0.00624 2.09287 A15 2.09992 -0.00021 0.00000 0.00591 0.00593 2.10585 A16 2.12956 -0.00051 0.00000 0.00139 0.00121 2.13078 A17 2.06861 0.00022 0.00000 -0.00782 -0.00779 2.06082 A18 2.08487 0.00028 0.00000 0.00618 0.00620 2.09107 A19 2.13198 0.00065 0.00000 0.02667 0.02213 2.15411 A20 1.75172 -0.00113 0.00000 -0.01551 -0.01581 1.73591 A21 2.08971 -0.00091 0.00000 -0.00656 -0.00679 2.08292 A22 1.60247 -0.00302 0.00000 -0.11771 -0.11726 1.48521 A23 2.04951 0.00007 0.00000 -0.00526 -0.00509 2.04441 A24 1.49552 0.00545 0.00000 0.04451 0.04549 1.54101 A25 2.09013 0.00060 0.00000 0.02524 0.02637 2.11650 A26 1.95181 0.00016 0.00000 0.04701 0.04688 1.99870 A27 2.04906 -0.00171 0.00000 -0.01725 -0.01849 2.03058 A28 1.62147 -0.00245 0.00000 -0.08560 -0.08487 1.53661 A29 2.03522 -0.00001 0.00000 -0.00218 -0.00202 2.03319 A30 1.56661 0.00475 0.00000 0.02479 0.02440 1.59101 A31 1.26999 0.00626 0.00000 -0.04509 -0.04538 1.22461 A32 2.13785 -0.00228 0.00000 0.06234 0.06225 2.20010 A33 1.74077 0.00108 0.00000 -0.04420 -0.04530 1.69547 A34 2.04408 -0.00389 0.00000 0.01228 0.01295 2.05704 A35 1.76544 0.00151 0.00000 -0.03047 -0.03116 1.73428 A36 2.24778 0.00023 0.00000 0.01112 0.01093 2.25870 D1 0.01235 -0.00009 0.00000 0.00146 0.00180 0.01415 D2 -3.09989 0.00050 0.00000 0.03481 0.03539 -3.06450 D3 3.12416 -0.00068 0.00000 -0.02955 -0.02877 3.09539 D4 0.01192 -0.00008 0.00000 0.00380 0.00482 0.01674 D5 -0.02791 -0.00035 0.00000 -0.02031 -0.02053 -0.04843 D6 3.13216 -0.00003 0.00000 -0.00415 -0.00427 3.12789 D7 3.14072 0.00026 0.00000 0.00807 0.00774 -3.13473 D8 0.01760 0.00058 0.00000 0.02423 0.02400 0.04159 D9 1.52422 -0.00306 0.00000 -0.18382 -0.18443 1.33978 D10 -0.20019 0.00117 0.00000 -0.03809 -0.03695 -0.23714 D11 -1.78741 -0.00436 0.00000 -0.07989 -0.07959 -1.86700 D12 -1.64642 -0.00366 0.00000 -0.21416 -0.21448 -1.86090 D13 2.91236 0.00057 0.00000 -0.06844 -0.06699 2.84537 D14 1.32514 -0.00496 0.00000 -0.11024 -0.10963 1.21551 D15 0.01081 0.00048 0.00000 0.01816 0.01793 0.02874 D16 3.13909 0.00003 0.00000 0.00136 0.00135 3.14044 D17 3.12660 -0.00013 0.00000 -0.01118 -0.01166 3.11494 D18 -0.02831 -0.00058 0.00000 -0.02798 -0.02823 -0.05654 D19 -1.63283 0.00183 0.00000 0.12098 0.12087 -1.51196 D20 0.23414 -0.00087 0.00000 0.05889 0.05984 0.29398 D21 2.00894 0.00423 0.00000 0.10948 0.10916 2.11811 D22 1.53736 0.00245 0.00000 0.15363 0.15395 1.69130 D23 -2.87886 -0.00026 0.00000 0.09154 0.09292 -2.78594 D24 -1.10405 0.00485 0.00000 0.14213 0.14224 -0.96181 D25 -0.01929 -0.00042 0.00000 -0.01936 -0.01942 -0.03871 D26 3.12121 -0.00053 0.00000 -0.02285 -0.02282 3.09838 D27 3.13571 0.00004 0.00000 -0.00234 -0.00251 3.13320 D28 -0.00698 -0.00008 0.00000 -0.00583 -0.00591 -0.01289 D29 0.00391 -0.00004 0.00000 0.00026 0.00037 0.00428 D30 3.14123 -0.00008 0.00000 -0.00286 -0.00281 3.13842 D31 -3.13659 0.00008 0.00000 0.00374 0.00374 -3.13285 D32 0.00073 0.00003 0.00000 0.00062 0.00056 0.00129 D33 0.01978 0.00043 0.00000 0.01960 0.01961 0.03939 D34 -3.14045 0.00011 0.00000 0.00315 0.00293 -3.13752 D35 -3.11754 0.00047 0.00000 0.02275 0.02285 -3.09468 D36 0.00542 0.00015 0.00000 0.00630 0.00617 0.01159 D37 0.21621 -0.00017 0.00000 0.04381 0.04307 0.25928 D38 -1.73170 0.00074 0.00000 0.05964 0.06062 -1.67109 D39 1.93982 0.00189 0.00000 0.01871 0.01979 1.95961 D40 -1.93347 0.00005 0.00000 0.04698 0.04420 -1.88927 D41 2.40180 0.00097 0.00000 0.06281 0.06175 2.46355 D42 -0.20986 0.00212 0.00000 0.02188 0.02092 -0.18894 D43 2.30116 -0.00021 0.00000 0.04434 0.04335 2.34451 D44 0.35325 0.00071 0.00000 0.06017 0.06089 0.41415 D45 -2.25841 0.00186 0.00000 0.01923 0.02006 -2.23834 D46 -0.22116 0.00003 0.00000 -0.04854 -0.04849 -0.26965 D47 1.84232 0.00036 0.00000 0.00202 0.00225 1.84457 D48 -1.91160 -0.00169 0.00000 -0.00325 -0.00339 -1.91499 D49 1.93878 -0.00051 0.00000 -0.04880 -0.04904 1.88973 D50 -2.28093 -0.00017 0.00000 0.00176 0.00170 -2.27923 D51 0.24833 -0.00222 0.00000 -0.00351 -0.00394 0.24439 D52 -2.30878 -0.00030 0.00000 -0.05141 -0.05186 -2.36064 D53 -0.24530 0.00003 0.00000 -0.00084 -0.00112 -0.24642 D54 2.28396 -0.00202 0.00000 -0.00611 -0.00675 2.27721 Item Value Threshold Converged? Maximum Force 0.034889 0.000450 NO RMS Force 0.004845 0.000300 NO Maximum Displacement 0.240316 0.001800 NO RMS Displacement 0.063326 0.001200 NO Predicted change in Energy=-1.736700D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913171 0.814491 -0.109330 2 6 0 -0.825752 -0.608276 -0.084973 3 6 0 -2.044372 -1.342357 0.033112 4 6 0 -3.278498 -0.726839 0.088885 5 6 0 -3.357388 0.680173 0.075781 6 6 0 -2.197140 1.423714 0.002077 7 6 0 0.197844 1.692882 -0.167693 8 6 0 0.363777 -1.401660 -0.094735 9 1 0 -1.986375 -2.431764 0.051396 10 1 0 -4.190688 -1.319708 0.138655 11 1 0 -4.328834 1.169846 0.116618 12 1 0 -2.250769 2.513153 -0.004619 13 1 0 0.755329 1.881164 -1.063911 14 1 0 0.840259 -1.683820 -1.019093 15 16 0 2.354098 -0.210371 0.472431 16 8 0 2.917226 -0.433311 1.754755 17 8 0 2.986002 -0.196276 -0.800669 18 1 0 0.474465 2.251309 0.708246 19 1 0 0.500413 -2.072915 0.743566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425658 0.000000 3 C 2.439651 1.427534 0.000000 4 C 2.830152 2.461757 1.380232 0.000000 5 C 2.454893 2.845193 2.411734 1.409283 0.000000 6 C 1.425532 2.453012 2.770460 2.408682 1.380022 7 C 1.417509 2.519905 3.778959 4.243328 3.704663 8 C 2.557759 1.429871 2.412269 3.708809 4.267337 9 H 3.422831 2.165814 1.091103 2.139569 3.400651 10 H 3.918982 3.446584 2.149029 1.089065 2.167457 11 H 3.441524 3.933693 3.396602 2.168269 1.088649 12 H 2.164621 3.432266 3.861215 3.400371 2.142635 13 H 2.198388 3.107322 4.408273 4.939876 4.433477 14 H 3.184924 2.192024 3.089471 4.371223 4.940390 15 S 3.473303 3.252765 4.562997 5.669214 5.794089 16 O 4.438892 4.174338 5.329904 6.422482 6.590112 17 O 4.086948 3.900184 5.226218 6.349548 6.463352 18 H 2.158335 3.239906 4.440133 4.830911 4.189459 19 H 3.326073 2.142512 2.741240 4.064566 4.786237 6 7 8 9 10 6 C 0.000000 7 C 2.416034 0.000000 8 C 3.814499 3.099846 0.000000 9 H 3.861549 4.672420 2.570152 0.000000 10 H 3.394002 5.331863 4.561177 2.470482 0.000000 11 H 2.149812 4.565656 5.355176 4.296855 2.493481 12 H 1.090779 2.587497 4.708474 4.952297 4.298214 13 H 3.172170 1.072123 3.445221 5.230889 6.012889 14 H 4.463782 3.541143 1.077538 3.113716 5.175267 15 S 4.858522 2.946449 2.387933 4.894034 6.646523 16 O 5.716394 3.951145 3.298244 5.562423 7.343019 17 O 5.489419 3.426864 2.971087 5.517966 7.324569 18 H 2.884624 1.075002 3.741819 5.330887 5.902563 19 H 4.478059 3.886279 1.082590 2.606145 4.789538 11 12 13 14 15 11 H 0.000000 12 H 2.477404 0.000000 13 H 5.267669 3.249328 0.000000 14 H 6.012718 5.310197 3.566277 0.000000 15 S 6.833241 5.371216 3.048102 2.586002 0.000000 16 O 7.599934 6.203645 4.239749 3.683992 1.418157 17 O 7.497635 5.949661 3.059567 2.620059 1.421367 18 H 4.958958 2.829070 1.832057 4.313090 3.106203 19 H 5.850658 5.400075 4.355077 1.836807 2.641729 16 17 18 19 16 O 0.000000 17 O 2.567316 0.000000 18 H 3.777492 3.817763 0.000000 19 H 3.090596 3.476289 4.324446 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 -1.018483 0.811148 -0.117875 2 6 0 -0.826113 -0.597736 -0.220556 3 6 0 -1.975144 -1.432757 -0.078011 4 6 0 -3.242678 -0.922927 0.118133 5 6 0 -3.424543 0.470083 0.230050 6 6 0 -2.330778 1.306388 0.136601 7 6 0 0.017711 1.776359 -0.181114 8 6 0 0.413612 -1.291475 -0.382852 9 1 0 -1.836764 -2.512210 -0.156356 10 1 0 -4.102633 -1.588030 0.182774 11 1 0 -4.422902 0.876773 0.381837 12 1 0 -2.463914 2.385302 0.226152 13 1 0 0.488423 2.078336 -1.095820 14 1 0 0.835828 -1.461165 -1.359596 15 16 0 2.350103 0.004628 0.139014 16 8 0 3.026242 -0.273856 1.354108 17 8 0 2.878096 0.169183 -1.170348 18 1 0 0.320418 2.283865 0.716903 19 1 0 0.663696 -2.014026 0.383555 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2888360 0.5242271 0.4744329 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.7331753487 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 -0.018291 0.000082 -0.004949 Ang= -2.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.831221480056E-01 A.U. after 21 cycles NFock= 20 Conv=0.33D-08 -V/T= 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013781230 0.010790304 -0.007157113 2 6 0.013990505 -0.010890698 -0.009177920 3 6 -0.011125003 -0.001174640 0.009918667 4 6 0.005590244 -0.009695955 0.000211801 5 6 0.004610143 0.010406798 -0.000182642 6 6 -0.011588049 0.000353517 0.010121458 7 6 0.008896778 -0.020751230 0.007115457 8 6 0.008358617 0.015428023 0.008697136 9 1 0.000079570 -0.000114151 -0.000402322 10 1 -0.000212950 0.000044586 -0.000692627 11 1 -0.000188854 -0.000098066 -0.000620177 12 1 0.000142910 0.000126270 -0.000257411 13 1 0.006091093 -0.008857168 0.001343763 14 1 0.004155682 0.007071034 0.000231383 15 16 -0.031840223 0.005217839 -0.012291171 16 8 -0.002159654 -0.001449336 0.001044382 17 8 0.002735621 0.000207268 0.000401669 18 1 -0.006979340 0.011081996 -0.003841781 19 1 -0.004338319 -0.007696392 -0.004462553 ------------------------------------------------------------------- Cartesian Forces: Max 0.031840223 RMS 0.008474073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019898358 RMS 0.004051965 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 --- -0.06830 -0.01404 0.00326 0.00422 0.00829 Eigenvalues --- 0.01047 0.01138 0.01238 0.01739 0.02109 Eigenvalues --- 0.02172 0.02597 0.02639 0.02765 0.02947 Eigenvalues --- 0.03108 0.03456 0.03656 0.03998 0.04391 Eigenvalues --- 0.04710 0.04874 0.05069 0.06223 0.08628 Eigenvalues --- 0.10435 0.10905 0.11238 0.11264 0.12770 Eigenvalues --- 0.15023 0.15266 0.16408 0.22821 0.25683 Eigenvalues --- 0.25749 0.26203 0.26485 0.27006 0.27113 Eigenvalues --- 0.27760 0.28119 0.38648 0.39827 0.47230 Eigenvalues --- 0.50043 0.51322 0.52472 0.53347 0.54368 Eigenvalues --- 0.68166 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 D22 1 0.60267 0.60145 -0.19610 -0.17839 0.16165 A31 D19 A22 A28 D23 1 -0.15867 0.14243 -0.12710 -0.09916 0.08872 RFO step: Lambda0=3.131383075D-03 Lambda=-4.03295366D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.636 Iteration 1 RMS(Cart)= 0.07209998 RMS(Int)= 0.00619694 Iteration 2 RMS(Cart)= 0.00610084 RMS(Int)= 0.00098142 Iteration 3 RMS(Cart)= 0.00006133 RMS(Int)= 0.00097965 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00097965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69410 0.00669 0.00000 0.00771 0.00758 2.70168 R2 2.69386 0.00767 0.00000 0.04699 0.04697 2.74083 R3 2.67870 -0.00948 0.00000 -0.03996 -0.04000 2.63870 R4 2.69765 0.00732 0.00000 0.04506 0.04504 2.74268 R5 2.70206 -0.01047 0.00000 -0.04853 -0.04858 2.65349 R6 2.60826 -0.00499 0.00000 -0.03918 -0.03916 2.56910 R7 2.06189 0.00011 0.00000 0.00023 0.00023 2.06212 R8 2.66316 0.00835 0.00000 0.04464 0.04469 2.70785 R9 2.05803 0.00012 0.00000 0.00077 0.00077 2.05880 R10 2.60786 -0.00522 0.00000 -0.03988 -0.03986 2.56801 R11 2.05725 0.00010 0.00000 0.00061 0.00061 2.05786 R12 2.06127 0.00012 0.00000 0.00034 0.00034 2.06161 R13 2.02602 0.00049 0.00000 0.00745 0.00745 2.03347 R14 5.56798 -0.01990 0.00000 -0.12393 -0.12389 5.44409 R15 2.03146 0.00083 0.00000 0.01166 0.01166 2.04312 R16 2.03625 -0.00021 0.00000 0.00090 0.00090 2.03715 R17 4.51254 -0.01888 0.00000 -0.05343 -0.05338 4.45916 R18 2.04580 0.00077 0.00000 0.00807 0.00807 2.05387 R19 2.67993 0.00031 0.00000 0.00050 0.00050 2.68043 R20 2.68599 0.00086 0.00000 0.00467 0.00467 2.69067 A1 2.07190 -0.00105 0.00000 -0.00668 -0.00665 2.06525 A2 2.17859 -0.00016 0.00000 0.00077 -0.00016 2.17844 A3 2.03123 0.00116 0.00000 0.00408 0.00441 2.03564 A4 2.05133 -0.00077 0.00000 -0.00420 -0.00421 2.04712 A5 2.22010 -0.00124 0.00000 -0.01206 -0.01300 2.20710 A6 2.01020 0.00195 0.00000 0.01425 0.01452 2.02473 A7 2.13804 -0.00050 0.00000 -0.00001 -0.00020 2.13784 A8 2.05945 0.00013 0.00000 -0.01494 -0.01494 2.04451 A9 2.08531 0.00035 0.00000 0.01441 0.01441 2.09972 A10 2.08853 0.00135 0.00000 0.00433 0.00426 2.09279 A11 2.10366 -0.00053 0.00000 0.01166 0.01169 2.11535 A12 2.09099 -0.00082 0.00000 -0.01601 -0.01598 2.07501 A13 2.08444 0.00133 0.00000 0.00426 0.00420 2.08864 A14 2.09287 -0.00082 0.00000 -0.01616 -0.01613 2.07674 A15 2.10585 -0.00051 0.00000 0.01190 0.01193 2.11778 A16 2.13078 -0.00040 0.00000 0.00091 0.00075 2.13152 A17 2.06082 0.00000 0.00000 -0.01538 -0.01534 2.04547 A18 2.09107 0.00038 0.00000 0.01401 0.01404 2.10511 A19 2.15411 0.00071 0.00000 0.01705 0.01401 2.16813 A20 1.73591 -0.00141 0.00000 -0.00627 -0.00633 1.72958 A21 2.08292 -0.00087 0.00000 -0.01225 -0.01456 2.06837 A22 1.48521 -0.00452 0.00000 -0.12211 -0.12123 1.36398 A23 2.04441 0.00009 0.00000 -0.00540 -0.00006 2.04435 A24 1.54101 0.00747 0.00000 0.14309 0.14294 1.68394 A25 2.11650 0.00109 0.00000 0.03375 0.03195 2.14845 A26 1.99870 -0.00107 0.00000 -0.01932 -0.01951 1.97919 A27 2.03058 -0.00125 0.00000 -0.01537 -0.01533 2.01525 A28 1.53661 -0.00288 0.00000 -0.07519 -0.07456 1.46205 A29 2.03319 -0.00015 0.00000 -0.00802 -0.00638 2.02681 A30 1.59101 0.00484 0.00000 0.07434 0.07474 1.66575 A31 1.22461 0.00349 0.00000 0.01002 0.00918 1.23379 A32 2.20010 -0.00043 0.00000 0.03837 0.03841 2.23851 A33 1.69547 -0.00004 0.00000 -0.03708 -0.03690 1.65856 A34 2.05704 -0.00221 0.00000 0.00580 0.00549 2.06252 A35 1.73428 0.00074 0.00000 -0.02188 -0.02179 1.71250 A36 2.25870 0.00008 0.00000 0.00183 0.00182 2.26052 D1 0.01415 -0.00035 0.00000 -0.00751 -0.00749 0.00666 D2 -3.06450 0.00077 0.00000 0.03306 0.03273 -3.03177 D3 3.09539 -0.00140 0.00000 -0.04501 -0.04487 3.05051 D4 0.01674 -0.00028 0.00000 -0.00444 -0.00465 0.01209 D5 -0.04843 -0.00045 0.00000 -0.01717 -0.01714 -0.06557 D6 3.12789 0.00001 0.00000 -0.00219 -0.00227 3.12562 D7 -3.13473 0.00055 0.00000 0.01726 0.01731 -3.11742 D8 0.04159 0.00101 0.00000 0.03224 0.03218 0.07377 D9 1.33978 -0.00644 0.00000 -0.19218 -0.19251 1.14727 D10 -0.23714 -0.00016 0.00000 -0.04316 -0.04330 -0.28045 D11 -1.86700 -0.00788 0.00000 -0.20374 -0.20308 -2.07008 D12 -1.86090 -0.00754 0.00000 -0.22922 -0.22966 -2.09055 D13 2.84537 -0.00126 0.00000 -0.08021 -0.08046 2.76491 D14 1.21551 -0.00898 0.00000 -0.24079 -0.24023 0.97527 D15 0.02874 0.00093 0.00000 0.02742 0.02742 0.05616 D16 3.14044 0.00014 0.00000 0.00643 0.00662 -3.13612 D17 3.11494 -0.00016 0.00000 -0.00915 -0.00948 3.10546 D18 -0.05654 -0.00095 0.00000 -0.03014 -0.03028 -0.08682 D19 -1.51196 0.00471 0.00000 0.15291 0.15348 -1.35848 D20 0.29398 0.00079 0.00000 0.06011 0.05970 0.35367 D21 2.11811 0.00549 0.00000 0.13289 0.13262 2.25072 D22 1.69130 0.00589 0.00000 0.19321 0.19381 1.88512 D23 -2.78594 0.00197 0.00000 0.10041 0.10003 -2.68591 D24 -0.96181 0.00668 0.00000 0.17319 0.17295 -0.78886 D25 -0.03871 -0.00075 0.00000 -0.02293 -0.02304 -0.06175 D26 3.09838 -0.00095 0.00000 -0.02742 -0.02753 3.07085 D27 3.13320 0.00006 0.00000 -0.00114 -0.00111 3.13209 D28 -0.01289 -0.00014 0.00000 -0.00563 -0.00560 -0.01849 D29 0.00428 -0.00012 0.00000 -0.00263 -0.00261 0.00167 D30 3.13842 -0.00013 0.00000 -0.00353 -0.00349 3.13493 D31 -3.13285 0.00008 0.00000 0.00176 0.00171 -3.13114 D32 0.00129 0.00007 0.00000 0.00086 0.00083 0.00212 D33 0.03939 0.00075 0.00000 0.02279 0.02287 0.06226 D34 -3.13752 0.00027 0.00000 0.00699 0.00692 -3.13059 D35 -3.09468 0.00077 0.00000 0.02382 0.02389 -3.07079 D36 0.01159 0.00029 0.00000 0.00801 0.00795 0.01954 D37 0.25928 0.00082 0.00000 0.05062 0.05094 0.31022 D38 -1.67109 0.00127 0.00000 0.04126 0.04135 -1.62974 D39 1.95961 0.00190 0.00000 0.04097 0.04109 2.00070 D40 -1.88927 0.00075 0.00000 0.05083 0.04824 -1.84103 D41 2.46355 0.00121 0.00000 0.04148 0.03865 2.50219 D42 -0.18894 0.00184 0.00000 0.04119 0.03838 -0.15056 D43 2.34451 0.00115 0.00000 0.06278 0.06552 2.41003 D44 0.41415 0.00161 0.00000 0.05342 0.05593 0.47007 D45 -2.23834 0.00223 0.00000 0.05313 0.05566 -2.18268 D46 -0.26965 -0.00103 0.00000 -0.05533 -0.05578 -0.32543 D47 1.84457 0.00009 0.00000 -0.00834 -0.00889 1.83568 D48 -1.91499 -0.00121 0.00000 -0.02461 -0.02509 -1.94008 D49 1.88973 -0.00160 0.00000 -0.06179 -0.06047 1.82927 D50 -2.27923 -0.00047 0.00000 -0.01480 -0.01358 -2.29281 D51 0.24439 -0.00178 0.00000 -0.03107 -0.02977 0.21462 D52 -2.36064 -0.00191 0.00000 -0.07231 -0.07289 -2.43353 D53 -0.24642 -0.00078 0.00000 -0.02533 -0.02601 -0.27243 D54 2.27721 -0.00209 0.00000 -0.04160 -0.04220 2.23501 Item Value Threshold Converged? Maximum Force 0.019898 0.000450 NO RMS Force 0.004052 0.000300 NO Maximum Displacement 0.274052 0.001800 NO RMS Displacement 0.074918 0.001200 NO Predicted change in Energy=-2.358574D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889309 0.806399 -0.152722 2 6 0 -0.809000 -0.620849 -0.131082 3 6 0 -2.048149 -1.354432 0.050101 4 6 0 -3.256813 -0.737396 0.131710 5 6 0 -3.331124 0.693504 0.114563 6 6 0 -2.190354 1.425181 0.014645 7 6 0 0.209523 1.665882 -0.212906 8 6 0 0.364975 -1.390925 -0.152217 9 1 0 -1.983342 -2.443521 0.071507 10 1 0 -4.180000 -1.311586 0.202279 11 1 0 -4.307495 1.172013 0.174438 12 1 0 -2.228201 2.515475 0.010485 13 1 0 0.877609 1.736142 -1.053528 14 1 0 0.935786 -1.569476 -1.049106 15 16 0 2.283246 -0.193793 0.522493 16 8 0 2.814575 -0.451925 1.812059 17 8 0 2.944897 -0.147558 -0.737426 18 1 0 0.369798 2.356500 0.603364 19 1 0 0.439801 -2.150201 0.621845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429669 0.000000 3 C 2.460333 1.451366 0.000000 4 C 2.840648 2.464637 1.359508 0.000000 5 C 2.458994 2.854641 2.417482 1.432931 0.000000 6 C 1.450387 2.472977 2.783474 2.414080 1.358931 7 C 1.396340 2.504640 3.780020 4.232020 3.686318 8 C 2.530111 1.404166 2.421866 3.691215 4.251725 9 H 3.436447 2.177672 1.091225 2.129839 3.414571 10 H 3.929444 3.457150 2.137705 1.089471 2.179144 11 H 3.453217 3.942990 3.391612 2.179817 1.088971 12 H 2.177203 3.445389 3.874296 3.413782 2.132335 13 H 2.190405 3.041539 4.396556 4.961515 4.490542 14 H 3.127181 2.187907 3.187219 4.434475 4.968071 15 S 3.394319 3.189282 4.509015 5.580364 5.698671 16 O 4.377498 4.115170 5.250247 6.306093 6.477894 17 O 3.994127 3.831892 5.196850 6.290033 6.389187 18 H 2.135375 3.285358 4.463584 4.790298 4.086723 19 H 3.332862 2.113130 2.673955 3.987631 4.750144 6 7 8 9 10 6 C 0.000000 7 C 2.422628 0.000000 8 C 3.806311 3.061359 0.000000 9 H 3.874654 4.666556 2.583139 0.000000 10 H 3.388774 5.320301 4.559469 2.474607 0.000000 11 H 2.138204 4.560416 5.339226 4.299345 2.487025 12 H 1.090959 2.591180 4.691588 4.965412 4.300314 13 H 3.263447 1.076068 3.294495 5.188480 6.036978 14 H 4.457835 3.419683 1.078014 3.246696 5.272925 15 S 4.784567 2.880891 2.359686 4.844423 6.567004 16 O 5.639462 3.920700 3.277291 5.478684 7.228726 17 O 5.423092 3.323546 2.923085 5.496668 7.280258 18 H 2.787171 1.081174 3.822842 5.372182 5.858018 19 H 4.479929 3.913097 1.086863 2.502105 4.714007 11 12 13 14 15 11 H 0.000000 12 H 2.480974 0.000000 13 H 5.358307 3.374248 0.000000 14 H 6.041922 5.274503 3.306133 0.000000 15 S 6.739765 5.287291 2.860822 2.485573 0.000000 16 O 7.486178 6.122150 4.092806 3.600698 1.418422 17 O 7.427648 5.866180 2.814591 2.481032 1.423839 18 H 4.843971 2.669528 1.840655 4.297009 3.189329 19 H 5.811549 5.409300 4.254669 1.837204 2.689924 16 17 18 19 16 O 0.000000 17 O 2.570894 0.000000 18 H 3.914732 3.833948 0.000000 19 H 3.152824 3.483347 4.507282 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979292 0.813658 -0.161838 2 6 0 -0.798427 -0.598760 -0.289568 3 6 0 -1.964581 -1.439655 -0.090965 4 6 0 -3.202493 -0.928263 0.142091 5 6 0 -3.377281 0.487819 0.274196 6 6 0 -2.302158 1.311542 0.163369 7 6 0 0.048498 1.757236 -0.217291 8 6 0 0.420585 -1.270446 -0.475391 9 1 0 -1.822663 -2.517619 -0.183838 10 1 0 -4.074642 -1.576102 0.223368 11 1 0 -4.376387 0.881710 0.454458 12 1 0 -2.415945 2.391152 0.271464 13 1 0 0.639078 1.958044 -1.094110 14 1 0 0.927153 -1.318776 -1.425743 15 16 0 2.299708 0.002017 0.171027 16 8 0 2.951396 -0.335120 1.384931 17 8 0 2.851265 0.218137 -1.123729 18 1 0 0.226588 2.377866 0.649911 19 1 0 0.611092 -2.091469 0.210829 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2649549 0.5387808 0.4872784 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0302457527 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.008941 0.002081 0.001224 Ang= -1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.618359574959E-01 A.U. after 19 cycles NFock= 18 Conv=0.25D-08 -V/T= 1.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013027965 0.018394053 -0.007647404 2 6 0.010317439 -0.014635017 -0.009153554 3 6 -0.002194330 -0.002284287 0.010090125 4 6 -0.000540610 -0.003871130 0.000225577 5 6 -0.000812804 0.003913532 0.000175864 6 6 -0.002958802 0.002369677 0.010390229 7 6 0.000059946 -0.016501118 0.006309978 8 6 -0.002859080 0.005998274 0.006036295 9 1 0.000353038 -0.000136566 -0.000177838 10 1 -0.000409881 0.000381609 -0.000364749 11 1 -0.000383754 -0.000435459 -0.000315754 12 1 0.000411826 0.000161973 -0.000228923 13 1 0.006708663 -0.009495732 0.005354038 14 1 0.004640458 0.007555509 0.000686622 15 16 -0.017891654 0.006650239 -0.006915742 16 8 -0.001983356 -0.001333709 0.000805828 17 8 0.002800809 0.000746540 0.000871696 18 1 -0.005990401 0.011086228 -0.009088896 19 1 -0.002295471 -0.008564617 -0.007053391 ------------------------------------------------------------------- Cartesian Forces: Max 0.018394053 RMS 0.006845247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013235281 RMS 0.003580045 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 --- -0.06990 -0.00485 0.00408 0.00751 0.00841 Eigenvalues --- 0.01089 0.01146 0.01242 0.01740 0.02102 Eigenvalues --- 0.02169 0.02590 0.02638 0.02763 0.02957 Eigenvalues --- 0.03117 0.03452 0.03689 0.03995 0.04389 Eigenvalues --- 0.04709 0.04883 0.05061 0.06237 0.08609 Eigenvalues --- 0.10340 0.10904 0.11209 0.11264 0.12551 Eigenvalues --- 0.15011 0.15274 0.16334 0.23075 0.25682 Eigenvalues --- 0.25748 0.26199 0.26485 0.27019 0.27114 Eigenvalues --- 0.27760 0.28117 0.38918 0.39678 0.47207 Eigenvalues --- 0.50042 0.51322 0.52404 0.53355 0.54349 Eigenvalues --- 0.68342 Eigenvectors required to have negative eigenvalues: R17 R14 D12 D9 D22 1 0.59465 0.57959 -0.21443 -0.19447 0.17652 A31 D19 A22 A28 D23 1 -0.15782 0.15563 -0.13361 -0.09917 0.09595 RFO step: Lambda0=2.062748084D-05 Lambda=-3.31554477D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.06168128 RMS(Int)= 0.00464080 Iteration 2 RMS(Cart)= 0.00589987 RMS(Int)= 0.00058535 Iteration 3 RMS(Cart)= 0.00001158 RMS(Int)= 0.00058526 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70168 0.01232 0.00000 0.03303 0.03275 2.73444 R2 2.74083 0.00473 0.00000 0.01274 0.01271 2.75354 R3 2.63870 -0.01157 0.00000 -0.03027 -0.03044 2.60826 R4 2.74268 0.00427 0.00000 0.00955 0.00954 2.75222 R5 2.65349 -0.00801 0.00000 -0.02886 -0.02896 2.62452 R6 2.56910 0.00175 0.00000 -0.00124 -0.00121 2.56789 R7 2.06212 0.00015 0.00000 -0.00009 -0.00009 2.06202 R8 2.70785 0.00501 0.00000 0.01081 0.01085 2.71870 R9 2.05880 0.00012 0.00000 -0.00009 -0.00009 2.05871 R10 2.56801 0.00160 0.00000 -0.00165 -0.00164 2.56636 R11 2.05786 0.00014 0.00000 0.00001 0.00001 2.05786 R12 2.06161 0.00015 0.00000 0.00002 0.00002 2.06163 R13 2.03347 -0.00064 0.00000 0.00323 0.00323 2.03670 R14 5.44409 -0.01324 0.00000 -0.23877 -0.23854 5.20556 R15 2.04312 -0.00067 0.00000 0.00532 0.00532 2.04845 R16 2.03715 0.00063 0.00000 0.00372 0.00372 2.04087 R17 4.45916 -0.00712 0.00000 -0.01903 -0.01900 4.44016 R18 2.05387 0.00080 0.00000 0.00414 0.00414 2.05801 R19 2.68043 0.00023 0.00000 0.00123 0.00123 2.68166 R20 2.69067 0.00055 0.00000 0.00396 0.00396 2.69463 A1 2.06525 -0.00121 0.00000 -0.00804 -0.00790 2.05735 A2 2.17844 0.00113 0.00000 0.00317 0.00259 2.18102 A3 2.03564 -0.00002 0.00000 0.00304 0.00323 2.03887 A4 2.04712 -0.00066 0.00000 -0.00098 -0.00099 2.04613 A5 2.20710 -0.00039 0.00000 -0.01252 -0.01305 2.19405 A6 2.02473 0.00095 0.00000 0.01206 0.01249 2.03721 A7 2.13784 -0.00037 0.00000 0.00017 0.00008 2.13792 A8 2.04451 -0.00020 0.00000 -0.00324 -0.00320 2.04131 A9 2.09972 0.00055 0.00000 0.00276 0.00279 2.10251 A10 2.09279 0.00120 0.00000 0.00241 0.00241 2.09520 A11 2.11535 -0.00006 0.00000 0.00263 0.00263 2.11798 A12 2.07501 -0.00114 0.00000 -0.00504 -0.00504 2.06997 A13 2.08864 0.00118 0.00000 0.00305 0.00301 2.09164 A14 2.07674 -0.00115 0.00000 -0.00548 -0.00546 2.07128 A15 2.11778 -0.00003 0.00000 0.00245 0.00247 2.12025 A16 2.13152 -0.00020 0.00000 0.00261 0.00253 2.13406 A17 2.04547 -0.00038 0.00000 -0.00460 -0.00456 2.04091 A18 2.10511 0.00057 0.00000 0.00194 0.00199 2.10710 A19 2.16813 0.00104 0.00000 0.01444 0.01368 2.18181 A20 1.72958 -0.00146 0.00000 0.00302 0.00215 1.73173 A21 2.06837 -0.00059 0.00000 -0.00798 -0.01031 2.05806 A22 1.36398 -0.00494 0.00000 -0.06980 -0.06861 1.29537 A23 2.04435 -0.00050 0.00000 -0.00936 -0.00707 2.03727 A24 1.68394 0.00747 0.00000 0.11023 0.11005 1.79399 A25 2.14845 0.00071 0.00000 0.01193 0.01077 2.15921 A26 1.97919 -0.00414 0.00000 -0.05793 -0.05770 1.92148 A27 2.01525 0.00044 0.00000 0.00985 0.01066 2.02591 A28 1.46205 -0.00123 0.00000 -0.01714 -0.01787 1.44418 A29 2.02681 -0.00091 0.00000 -0.01443 -0.01427 2.01255 A30 1.66575 0.00498 0.00000 0.05972 0.06078 1.72653 A31 1.23379 0.00376 0.00000 0.03814 0.03786 1.27164 A32 2.23851 0.00018 0.00000 0.01083 0.01085 2.24936 A33 1.65856 -0.00084 0.00000 -0.01738 -0.01762 1.64094 A34 2.06252 -0.00167 0.00000 -0.00486 -0.00497 2.05755 A35 1.71250 0.00035 0.00000 -0.00025 -0.00029 1.71220 A36 2.26052 -0.00005 0.00000 -0.00647 -0.00652 2.25400 D1 0.00666 -0.00052 0.00000 -0.00963 -0.00990 -0.00325 D2 -3.03177 0.00053 0.00000 0.00704 0.00660 -3.02518 D3 3.05051 -0.00184 0.00000 -0.03256 -0.03315 3.01736 D4 0.01209 -0.00079 0.00000 -0.01589 -0.01665 -0.00457 D5 -0.06557 -0.00015 0.00000 -0.00097 -0.00084 -0.06641 D6 3.12562 -0.00003 0.00000 0.00003 0.00002 3.12564 D7 -3.11742 0.00098 0.00000 0.02001 0.02047 -3.09695 D8 0.07377 0.00110 0.00000 0.02101 0.02133 0.09510 D9 1.14727 -0.00797 0.00000 -0.11425 -0.11441 1.03287 D10 -0.28045 -0.00109 0.00000 -0.03265 -0.03292 -0.31337 D11 -2.07008 -0.00882 0.00000 -0.16147 -0.16078 -2.23087 D12 -2.09055 -0.00933 0.00000 -0.13740 -0.13800 -2.22855 D13 2.76491 -0.00245 0.00000 -0.05579 -0.05651 2.70840 D14 0.97527 -0.01018 0.00000 -0.18461 -0.18437 0.79090 D15 0.05616 0.00087 0.00000 0.01431 0.01458 0.07074 D16 -3.13612 0.00032 0.00000 0.00752 0.00765 -3.12847 D17 3.10546 -0.00014 0.00000 -0.00199 -0.00187 3.10359 D18 -0.08682 -0.00069 0.00000 -0.00878 -0.00879 -0.09561 D19 -1.35848 0.00603 0.00000 0.10160 0.10145 -1.25703 D20 0.35367 0.00181 0.00000 0.04384 0.04262 0.39630 D21 2.25072 0.00571 0.00000 0.08807 0.08773 2.33846 D22 1.88512 0.00715 0.00000 0.11874 0.11856 2.00368 D23 -2.68591 0.00293 0.00000 0.06098 0.05973 -2.62618 D24 -0.78886 0.00683 0.00000 0.10520 0.10484 -0.68402 D25 -0.06175 -0.00060 0.00000 -0.00819 -0.00828 -0.07003 D26 3.07085 -0.00066 0.00000 -0.00771 -0.00783 3.06303 D27 3.13209 -0.00002 0.00000 -0.00102 -0.00094 3.13115 D28 -0.01849 -0.00007 0.00000 -0.00054 -0.00049 -0.01898 D29 0.00167 -0.00017 0.00000 -0.00317 -0.00330 -0.00162 D30 3.13493 0.00001 0.00000 0.00059 0.00059 3.13552 D31 -3.13114 -0.00012 0.00000 -0.00368 -0.00377 -3.13491 D32 0.00212 0.00006 0.00000 0.00009 0.00011 0.00223 D33 0.06226 0.00059 0.00000 0.00798 0.00806 0.07032 D34 -3.13059 0.00044 0.00000 0.00677 0.00698 -3.12361 D35 -3.07079 0.00042 0.00000 0.00416 0.00410 -3.06669 D36 0.01954 0.00027 0.00000 0.00295 0.00303 0.02257 D37 0.31022 0.00185 0.00000 0.04143 0.04194 0.35216 D38 -1.62974 0.00132 0.00000 0.02132 0.02116 -1.60857 D39 2.00070 0.00268 0.00000 0.04889 0.04878 2.04947 D40 -1.84103 0.00084 0.00000 0.03086 0.03031 -1.81072 D41 2.50219 0.00031 0.00000 0.01075 0.00954 2.51173 D42 -0.15056 0.00167 0.00000 0.03832 0.03715 -0.11341 D43 2.41003 0.00279 0.00000 0.06160 0.06358 2.47362 D44 0.47007 0.00226 0.00000 0.04149 0.04281 0.51288 D45 -2.18268 0.00362 0.00000 0.06906 0.07043 -2.11226 D46 -0.32543 -0.00166 0.00000 -0.04371 -0.04442 -0.36985 D47 1.83568 0.00018 0.00000 -0.01546 -0.01607 1.81961 D48 -1.94008 -0.00112 0.00000 -0.03010 -0.03075 -1.97083 D49 1.82927 -0.00208 0.00000 -0.04721 -0.04689 1.78238 D50 -2.29281 -0.00023 0.00000 -0.01896 -0.01853 -2.31135 D51 0.21462 -0.00153 0.00000 -0.03360 -0.03322 0.18140 D52 -2.43353 -0.00343 0.00000 -0.06715 -0.06715 -2.50068 D53 -0.27243 -0.00158 0.00000 -0.03891 -0.03879 -0.31122 D54 2.23501 -0.00289 0.00000 -0.05354 -0.05348 2.18153 Item Value Threshold Converged? Maximum Force 0.013235 0.000450 NO RMS Force 0.003580 0.000300 NO Maximum Displacement 0.243222 0.001800 NO RMS Displacement 0.064255 0.001200 NO Predicted change in Energy=-1.696900D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859721 0.793550 -0.177663 2 6 0 -0.798257 -0.652048 -0.160871 3 6 0 -2.046281 -1.369710 0.059451 4 6 0 -3.243932 -0.736297 0.164074 5 6 0 -3.302838 0.701026 0.143776 6 6 0 -2.158832 1.422615 0.021754 7 6 0 0.235874 1.631209 -0.232855 8 6 0 0.361743 -1.414635 -0.202484 9 1 0 -1.992701 -2.459296 0.083846 10 1 0 -4.174537 -1.295132 0.256403 11 1 0 -4.274927 1.185345 0.223399 12 1 0 -2.185045 2.513269 0.021532 13 1 0 0.970729 1.636942 -1.021245 14 1 0 0.976171 -1.523616 -1.083938 15 16 0 2.189701 -0.145283 0.551234 16 8 0 2.685867 -0.405286 1.855071 17 8 0 2.899994 -0.063588 -0.682502 18 1 0 0.312690 2.416025 0.510919 19 1 0 0.420726 -2.235655 0.510598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447002 0.000000 3 C 2.478677 1.456414 0.000000 4 C 2.853363 2.468605 1.358870 0.000000 5 C 2.465909 2.862960 2.423632 1.438673 0.000000 6 C 1.457113 2.487718 2.794846 2.420454 1.358061 7 C 1.380234 2.507562 3.781426 4.227491 3.678257 8 C 2.523623 1.388839 2.422645 3.687195 4.245595 9 H 3.454423 2.180075 1.091176 2.130902 3.421650 10 H 3.941956 3.462216 2.138651 1.089425 2.181099 11 H 3.460923 3.951065 3.394415 2.181554 1.088973 12 H 2.180274 3.460590 3.885643 3.420708 2.132752 13 H 2.184831 3.018117 4.394338 4.980021 4.527316 14 H 3.092101 2.181806 3.235157 4.470646 4.976568 15 S 3.272869 3.113166 4.436734 5.479376 5.572275 16 O 4.259156 4.032870 5.152435 6.175076 6.325903 17 O 3.889088 3.780932 5.169340 6.238354 6.304165 18 H 2.116865 3.331453 4.483342 4.765186 4.018465 19 H 3.359960 2.108223 2.653209 3.974654 4.756426 6 7 8 9 10 6 C 0.000000 7 C 2.417220 0.000000 8 C 3.801785 3.048595 0.000000 9 H 3.885960 4.668948 2.591661 0.000000 10 H 3.391795 5.315502 4.560997 2.479004 0.000000 11 H 2.138882 4.555688 5.332916 4.302493 2.482727 12 H 1.090970 2.589129 4.686656 4.976674 4.303158 13 H 3.305743 1.077777 3.217663 5.175162 6.058317 14 H 4.441967 3.350418 1.079981 3.324668 5.327148 15 S 4.652783 2.754661 2.349633 4.802665 6.473994 16 O 5.493030 3.809096 3.264027 5.407882 7.100191 17 O 5.319445 3.189365 2.915212 5.501379 7.242046 18 H 2.708241 1.083992 3.896834 5.409804 5.828608 19 H 4.502891 3.942021 1.089054 2.461049 4.697408 11 12 13 14 15 11 H 0.000000 12 H 2.484299 0.000000 13 H 5.410174 3.437185 0.000000 14 H 6.051581 5.245168 3.161184 0.000000 15 S 6.608288 5.146541 2.671125 2.458911 0.000000 16 O 7.324283 5.967044 3.922446 3.579315 1.419075 17 O 7.338936 5.743994 2.593956 2.448250 1.425936 18 H 4.758516 2.547083 1.840520 4.301691 3.175704 19 H 5.816777 5.438889 4.200720 1.832502 2.738719 16 17 18 19 16 O 0.000000 17 O 2.569414 0.000000 18 H 3.924094 3.777152 0.000000 19 H 3.207604 3.505443 4.652935 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918330 0.808725 -0.201922 2 6 0 -0.776075 -0.625329 -0.332556 3 6 0 -1.959981 -1.437570 -0.088070 4 6 0 -3.177879 -0.893360 0.170941 5 6 0 -3.317425 0.532962 0.297082 6 6 0 -2.229058 1.333338 0.158565 7 6 0 0.121024 1.715111 -0.258943 8 6 0 0.416722 -1.306168 -0.538875 9 1 0 -1.844566 -2.519101 -0.175449 10 1 0 -4.065351 -1.515815 0.279519 11 1 0 -4.304744 0.945567 0.499121 12 1 0 -2.315291 2.415383 0.267911 13 1 0 0.786335 1.841008 -1.097463 14 1 0 0.960792 -1.293093 -1.471707 15 16 0 2.228251 -0.000691 0.192472 16 8 0 2.844701 -0.350169 1.421955 17 8 0 2.827900 0.240926 -1.078488 18 1 0 0.216037 2.429943 0.550394 19 1 0 0.579975 -2.185136 0.083061 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2380507 0.5588429 0.5043869 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.5413820224 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.001061 0.002799 0.004492 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.463129493867E-01 A.U. after 18 cycles NFock= 17 Conv=0.58D-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 0.005577403 0.005692850 -0.005668738 2 6 0.003104518 -0.003191147 -0.006678536 3 6 -0.003364746 0.000312040 0.008675083 4 6 0.001924328 -0.003423441 -0.000136226 5 6 0.001803293 0.003665613 0.000089310 6 6 -0.004355679 -0.000414321 0.008949370 7 6 0.003249989 -0.010815471 0.005588079 8 6 0.000425531 0.001481030 0.004310324 9 1 0.000252998 0.000005029 -0.000051052 10 1 -0.000217855 0.000332601 -0.000155640 11 1 -0.000214067 -0.000356874 -0.000155644 12 1 0.000157811 0.000022850 -0.000348319 13 1 0.005046501 -0.007157822 0.005291768 14 1 0.004216926 0.006675185 0.001140983 15 16 -0.014528503 0.005364857 -0.005212874 16 8 -0.001930616 -0.000996549 0.000681825 17 8 0.002965274 0.000789991 0.001295791 18 1 -0.002821968 0.009011764 -0.009992376 19 1 -0.001291139 -0.006998185 -0.007623127 ------------------------------------------------------------------- Cartesian Forces: Max 0.014528503 RMS 0.004790106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010871332 RMS 0.002685693 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 --- -0.06998 0.00091 0.00425 0.00797 0.01049 Eigenvalues --- 0.01104 0.01229 0.01284 0.01740 0.02106 Eigenvalues --- 0.02172 0.02601 0.02639 0.02764 0.02960 Eigenvalues --- 0.03153 0.03452 0.03692 0.04008 0.04384 Eigenvalues --- 0.04710 0.04910 0.05065 0.06252 0.08660 Eigenvalues --- 0.10272 0.10904 0.11182 0.11262 0.12384 Eigenvalues --- 0.15004 0.15280 0.16284 0.23150 0.25683 Eigenvalues --- 0.25750 0.26196 0.26484 0.27062 0.27109 Eigenvalues --- 0.27765 0.28116 0.39191 0.39545 0.47261 Eigenvalues --- 0.50042 0.51324 0.52349 0.53417 0.54339 Eigenvalues --- 0.68434 Eigenvectors required to have negative eigenvalues: R17 R14 D12 D9 D22 1 0.59227 0.58119 -0.21441 -0.19534 0.17682 A31 D19 A22 A28 D23 1 -0.16524 0.15755 -0.12985 -0.09657 0.09537 RFO step: Lambda0=1.276861071D-05 Lambda=-2.36491359D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.07555229 RMS(Int)= 0.00482582 Iteration 2 RMS(Cart)= 0.00596297 RMS(Int)= 0.00063286 Iteration 3 RMS(Cart)= 0.00001414 RMS(Int)= 0.00063273 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73444 0.00379 0.00000 0.01050 0.00989 2.74433 R2 2.75354 0.00357 0.00000 0.02472 0.02462 2.77817 R3 2.60826 -0.00342 0.00000 -0.01904 -0.01937 2.58889 R4 2.75222 0.00266 0.00000 0.02000 0.01995 2.77217 R5 2.62452 -0.00136 0.00000 -0.01438 -0.01457 2.60996 R6 2.56789 -0.00169 0.00000 -0.01617 -0.01605 2.55184 R7 2.06202 0.00001 0.00000 0.00006 0.00006 2.06208 R8 2.71870 0.00255 0.00000 0.02032 0.02048 2.73918 R9 2.05871 0.00000 0.00000 0.00013 0.00013 2.05885 R10 2.56636 -0.00184 0.00000 -0.01682 -0.01678 2.54958 R11 2.05786 0.00002 0.00000 0.00036 0.00036 2.05822 R12 2.06163 0.00002 0.00000 0.00010 0.00010 2.06173 R13 2.03670 -0.00047 0.00000 0.00107 0.00107 2.03778 R14 5.20556 -0.01087 0.00000 -0.23242 -0.23193 4.97362 R15 2.04845 -0.00053 0.00000 0.00331 0.00331 2.05176 R16 2.04087 0.00079 0.00000 0.00499 0.00499 2.04586 R17 4.44016 -0.00518 0.00000 -0.04525 -0.04521 4.39495 R18 2.05801 0.00021 0.00000 0.00241 0.00241 2.06042 R19 2.68166 0.00013 0.00000 0.00192 0.00192 2.68358 R20 2.69463 0.00040 0.00000 0.00492 0.00492 2.69955 A1 2.05735 -0.00095 0.00000 -0.00730 -0.00697 2.05038 A2 2.18102 0.00059 0.00000 0.00393 0.00261 2.18363 A3 2.03887 0.00026 0.00000 0.00147 0.00225 2.04112 A4 2.04613 -0.00036 0.00000 0.00064 0.00069 2.04682 A5 2.19405 -0.00005 0.00000 -0.00606 -0.00729 2.18676 A6 2.03721 0.00032 0.00000 0.00411 0.00521 2.04242 A7 2.13792 0.00000 0.00000 -0.00055 -0.00075 2.13716 A8 2.04131 -0.00028 0.00000 -0.00643 -0.00633 2.03498 A9 2.10251 0.00026 0.00000 0.00689 0.00697 2.10948 A10 2.09520 0.00061 0.00000 0.00206 0.00210 2.09730 A11 2.11798 0.00010 0.00000 0.00709 0.00706 2.12505 A12 2.06997 -0.00071 0.00000 -0.00913 -0.00915 2.06082 A13 2.09164 0.00059 0.00000 0.00296 0.00292 2.09456 A14 2.07128 -0.00071 0.00000 -0.00978 -0.00976 2.06152 A15 2.12025 0.00012 0.00000 0.00683 0.00685 2.12710 A16 2.13406 0.00007 0.00000 0.00198 0.00173 2.13579 A17 2.04091 -0.00026 0.00000 -0.00765 -0.00754 2.03337 A18 2.10710 0.00019 0.00000 0.00575 0.00589 2.11299 A19 2.18181 0.00097 0.00000 0.02108 0.01993 2.20174 A20 1.73173 -0.00148 0.00000 -0.01578 -0.01717 1.71456 A21 2.05806 -0.00011 0.00000 -0.00144 -0.00250 2.05556 A22 1.29537 -0.00331 0.00000 -0.04702 -0.04515 1.25022 A23 2.03727 -0.00093 0.00000 -0.02397 -0.02237 2.01491 A24 1.79399 0.00566 0.00000 0.10405 0.10403 1.89802 A25 2.15921 0.00078 0.00000 0.01296 0.01190 2.17112 A26 1.92148 -0.00381 0.00000 -0.07174 -0.07188 1.84961 A27 2.02591 0.00052 0.00000 0.01098 0.01221 2.03812 A28 1.44418 -0.00089 0.00000 -0.00797 -0.00866 1.43552 A29 2.01255 -0.00102 0.00000 -0.02007 -0.02020 1.99235 A30 1.72653 0.00421 0.00000 0.07307 0.07467 1.80120 A31 1.27164 0.00317 0.00000 0.04350 0.04274 1.31438 A32 2.24936 0.00032 0.00000 0.01263 0.01266 2.26202 A33 1.64094 -0.00085 0.00000 -0.01814 -0.01849 1.62245 A34 2.05755 -0.00105 0.00000 -0.00385 -0.00402 2.05353 A35 1.71220 0.00021 0.00000 0.00368 0.00375 1.71595 A36 2.25400 -0.00030 0.00000 -0.01286 -0.01294 2.24106 D1 -0.00325 -0.00044 0.00000 -0.01097 -0.01137 -0.01461 D2 -3.02518 0.00041 0.00000 0.00228 0.00178 -3.02340 D3 3.01736 -0.00150 0.00000 -0.03018 -0.03103 2.98633 D4 -0.00457 -0.00065 0.00000 -0.01694 -0.01789 -0.02245 D5 -0.06641 0.00003 0.00000 0.00643 0.00661 -0.05980 D6 3.12564 0.00005 0.00000 0.00441 0.00439 3.13002 D7 -3.09695 0.00096 0.00000 0.02383 0.02455 -3.07240 D8 0.09510 0.00099 0.00000 0.02181 0.02233 0.11743 D9 1.03287 -0.00665 0.00000 -0.11984 -0.12015 0.91271 D10 -0.31337 -0.00161 0.00000 -0.05182 -0.05199 -0.36536 D11 -2.23087 -0.00738 0.00000 -0.16517 -0.16457 -2.39543 D12 -2.22855 -0.00777 0.00000 -0.13943 -0.14030 -2.36885 D13 2.70840 -0.00274 0.00000 -0.07140 -0.07214 2.63626 D14 0.79090 -0.00851 0.00000 -0.18475 -0.18471 0.60618 D15 0.07074 0.00061 0.00000 0.00939 0.00979 0.08053 D16 -3.12847 0.00032 0.00000 0.00766 0.00786 -3.12061 D17 3.10359 -0.00019 0.00000 -0.00334 -0.00309 3.10050 D18 -0.09561 -0.00048 0.00000 -0.00507 -0.00502 -0.10064 D19 -1.25703 0.00559 0.00000 0.12108 0.12091 -1.13612 D20 0.39630 0.00212 0.00000 0.06620 0.06435 0.46065 D21 2.33846 0.00518 0.00000 0.11654 0.11601 2.45447 D22 2.00368 0.00648 0.00000 0.13448 0.13430 2.13798 D23 -2.62618 0.00301 0.00000 0.07959 0.07774 -2.54844 D24 -0.68402 0.00607 0.00000 0.12993 0.12940 -0.55462 D25 -0.07003 -0.00038 0.00000 -0.00271 -0.00279 -0.07282 D26 3.06303 -0.00037 0.00000 -0.00106 -0.00120 3.06183 D27 3.13115 -0.00006 0.00000 -0.00048 -0.00033 3.13081 D28 -0.01898 -0.00006 0.00000 0.00117 0.00126 -0.01773 D29 -0.00162 -0.00012 0.00000 -0.00257 -0.00275 -0.00437 D30 3.13552 0.00001 0.00000 0.00064 0.00063 3.13614 D31 -3.13491 -0.00013 0.00000 -0.00425 -0.00436 -3.13927 D32 0.00223 0.00000 0.00000 -0.00103 -0.00098 0.00125 D33 0.07032 0.00032 0.00000 0.00082 0.00092 0.07123 D34 -3.12361 0.00028 0.00000 0.00253 0.00285 -3.12076 D35 -3.06669 0.00018 0.00000 -0.00245 -0.00255 -3.06924 D36 0.02257 0.00015 0.00000 -0.00074 -0.00061 0.02196 D37 0.35216 0.00232 0.00000 0.06477 0.06569 0.41785 D38 -1.60857 0.00130 0.00000 0.03734 0.03763 -1.57095 D39 2.04947 0.00290 0.00000 0.07548 0.07578 2.12525 D40 -1.81072 0.00098 0.00000 0.03948 0.03906 -1.77166 D41 2.51173 -0.00003 0.00000 0.01205 0.01100 2.52273 D42 -0.11341 0.00156 0.00000 0.05018 0.04915 -0.06425 D43 2.47362 0.00353 0.00000 0.09176 0.09306 2.56668 D44 0.51288 0.00251 0.00000 0.06433 0.06500 0.57789 D45 -2.11226 0.00411 0.00000 0.10247 0.10315 -2.00910 D46 -0.36985 -0.00217 0.00000 -0.06648 -0.06739 -0.43724 D47 1.81961 -0.00043 0.00000 -0.03348 -0.03422 1.78539 D48 -1.97083 -0.00163 0.00000 -0.05202 -0.05282 -2.02365 D49 1.78238 -0.00199 0.00000 -0.06177 -0.06160 1.72078 D50 -2.31135 -0.00025 0.00000 -0.02877 -0.02843 -2.33978 D51 0.18140 -0.00145 0.00000 -0.04731 -0.04703 0.13437 D52 -2.50068 -0.00341 0.00000 -0.08802 -0.08788 -2.58856 D53 -0.31122 -0.00168 0.00000 -0.05502 -0.05471 -0.36593 D54 2.18153 -0.00287 0.00000 -0.07356 -0.07331 2.10822 Item Value Threshold Converged? Maximum Force 0.010871 0.000450 NO RMS Force 0.002686 0.000300 NO Maximum Displacement 0.346105 0.001800 NO RMS Displacement 0.077597 0.001200 NO Predicted change in Energy=-1.445649D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829956 0.779856 -0.209419 2 6 0 -0.784238 -0.671606 -0.196977 3 6 0 -2.039772 -1.381450 0.070892 4 6 0 -3.219727 -0.739549 0.209383 5 6 0 -3.268228 0.708940 0.184773 6 6 0 -2.132101 1.419582 0.028263 7 6 0 0.264124 1.602225 -0.268988 8 6 0 0.364917 -1.434393 -0.268537 9 1 0 -1.988770 -2.471135 0.097719 10 1 0 -4.156224 -1.281896 0.335220 11 1 0 -4.238261 1.191968 0.294297 12 1 0 -2.146144 2.510511 0.026554 13 1 0 1.059406 1.551269 -0.995456 14 1 0 1.024722 -1.467269 -1.126239 15 16 0 2.068619 -0.107702 0.595299 16 8 0 2.502716 -0.372850 1.921161 17 8 0 2.857683 0.012650 -0.589447 18 1 0 0.275470 2.476620 0.374552 19 1 0 0.402186 -2.326337 0.357449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452235 0.000000 3 C 2.492684 1.466970 0.000000 4 C 2.862689 2.470092 1.350374 0.000000 5 C 2.470948 2.867376 2.427304 1.449509 0.000000 6 C 1.470144 2.498106 2.802878 2.424372 1.349182 7 C 1.369982 2.504906 3.784941 4.224921 3.671698 8 C 2.516767 1.381131 2.429104 3.682511 4.242535 9 H 3.464986 2.185417 1.091207 2.127467 3.428916 10 H 3.951140 3.467849 2.135216 1.089496 2.185085 11 H 3.469886 3.955317 3.392012 2.185264 1.089163 12 H 2.187052 3.468519 3.893667 3.427666 2.128324 13 H 2.186921 2.996292 4.398051 5.001046 4.564085 14 H 3.054498 2.183791 3.291141 4.508748 4.988391 15 S 3.136410 3.014046 4.333164 5.339921 5.414551 16 O 4.120050 3.921712 5.007491 5.984230 6.122835 17 O 3.785725 3.726369 5.134650 6.175666 6.213777 18 H 2.107604 3.370601 4.509685 4.752623 3.964656 19 H 3.389388 2.110243 2.634025 3.957029 4.765990 6 7 8 9 10 6 C 0.000000 7 C 2.421489 0.000000 8 C 3.803730 3.038290 0.000000 9 H 3.893976 4.669290 2.597849 0.000000 10 H 3.389584 5.312504 4.563824 2.483657 0.000000 11 H 2.135063 4.555993 5.329522 4.303159 2.475562 12 H 1.091020 2.592628 4.685592 4.984639 4.303260 13 H 3.354260 1.078344 3.150381 5.163927 6.082788 14 H 4.430836 3.276458 1.082624 3.403961 5.386318 15 S 4.505571 2.631928 2.325709 4.721843 6.339955 16 O 5.317650 3.702563 3.239110 5.282157 6.905291 17 O 5.221012 3.058757 2.900137 5.489033 7.192061 18 H 2.652101 1.085743 3.964541 5.448274 5.811015 19 H 4.534632 3.980589 1.090327 2.409377 4.676585 11 12 13 14 15 11 H 0.000000 12 H 2.487407 0.000000 13 H 5.464233 3.498600 0.000000 14 H 6.065348 5.215942 3.021568 0.000000 15 S 6.446431 4.994270 2.510218 2.429369 0.000000 16 O 7.108876 5.789232 3.780480 3.559334 1.420089 17 O 7.247360 5.626460 2.401248 2.416206 1.428542 18 H 4.693670 2.446725 1.829687 4.285791 3.153225 19 H 5.823763 5.477096 4.159101 1.823973 2.784944 16 17 18 19 16 O 0.000000 17 O 2.564715 0.000000 18 H 3.933460 3.697062 0.000000 19 H 3.267037 3.520929 4.804659 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853992 0.804389 -0.251374 2 6 0 -0.745083 -0.637146 -0.389590 3 6 0 -1.941336 -1.433101 -0.093897 4 6 0 -3.131518 -0.869046 0.204130 5 6 0 -3.244113 0.570574 0.330206 6 6 0 -2.157189 1.350374 0.154704 7 6 0 0.194604 1.683659 -0.316038 8 6 0 0.425379 -1.329440 -0.630983 9 1 0 -1.841469 -2.516177 -0.181679 10 1 0 -4.029594 -1.468353 0.350043 11 1 0 -4.221006 0.990296 0.566402 12 1 0 -2.218164 2.434140 0.264517 13 1 0 0.926031 1.744408 -1.106071 14 1 0 1.009909 -1.244907 -1.538316 15 16 0 2.138402 -0.007419 0.221503 16 8 0 2.695715 -0.377601 1.474109 17 8 0 2.816937 0.267834 -1.005102 18 1 0 0.223599 2.490775 0.409606 19 1 0 0.554525 -2.274926 -0.103546 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1980643 0.5846780 0.5267854 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 330.3884661673 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.001353 0.004583 0.004216 Ang= -0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.326686306927E-01 A.U. after 18 cycles NFock= 17 Conv=0.43D-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 -0.003999419 0.001323381 -0.002549463 2 6 -0.003213748 -0.001504424 -0.003392456 3 6 0.005809271 -0.000080974 0.005065899 4 6 -0.003427610 0.003807618 0.000274461 5 6 -0.003188118 -0.004155496 0.000844656 6 6 0.005560308 0.000479384 0.005078791 7 6 0.005073643 -0.006060159 0.005386786 8 6 0.001867460 0.000319161 0.002793053 9 1 0.000266718 0.000047799 0.000087965 10 1 -0.000133155 0.000292633 0.000080076 11 1 -0.000141573 -0.000294902 0.000034178 12 1 0.000153364 -0.000034631 -0.000343102 13 1 0.002417747 -0.004057469 0.002392272 14 1 0.002563820 0.005128695 0.000929503 15 16 -0.010726202 0.003234278 -0.002932871 16 8 -0.002094804 -0.000634516 0.000729275 17 8 0.003794893 0.000411852 0.001469655 18 1 -0.000307452 0.006424429 -0.008912304 19 1 -0.000275145 -0.004646658 -0.007036374 ------------------------------------------------------------------- Cartesian Forces: Max 0.010726202 RMS 0.003584576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006877444 RMS 0.002067656 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 --- -0.06992 0.00037 0.00425 0.00700 0.01070 Eigenvalues --- 0.01123 0.01240 0.01531 0.01749 0.02159 Eigenvalues --- 0.02195 0.02611 0.02638 0.02762 0.02964 Eigenvalues --- 0.03215 0.03452 0.03690 0.04015 0.04383 Eigenvalues --- 0.04704 0.04938 0.05064 0.06275 0.08699 Eigenvalues --- 0.10213 0.10904 0.11135 0.11267 0.12182 Eigenvalues --- 0.14999 0.15274 0.16240 0.23421 0.25682 Eigenvalues --- 0.25750 0.26192 0.26498 0.27060 0.27099 Eigenvalues --- 0.27767 0.28116 0.39106 0.39544 0.47285 Eigenvalues --- 0.50044 0.51324 0.52284 0.53417 0.54334 Eigenvalues --- 0.68412 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 0.59214 0.59070 -0.20903 -0.19219 -0.17585 D22 D19 A22 D23 A28 1 0.17169 0.15488 -0.12302 0.09295 -0.09253 RFO step: Lambda0=7.224333704D-05 Lambda=-1.72767542D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.11781568 RMS(Int)= 0.00771858 Iteration 2 RMS(Cart)= 0.00954398 RMS(Int)= 0.00146187 Iteration 3 RMS(Cart)= 0.00004222 RMS(Int)= 0.00146150 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00146150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74433 0.00071 0.00000 0.02261 0.02135 2.76567 R2 2.77817 -0.00172 0.00000 -0.00947 -0.00976 2.76841 R3 2.58889 0.00215 0.00000 0.00073 0.00002 2.58891 R4 2.77217 -0.00197 0.00000 -0.01232 -0.01246 2.75971 R5 2.60996 0.00086 0.00000 -0.00696 -0.00710 2.60286 R6 2.55184 0.00376 0.00000 0.02065 0.02100 2.57283 R7 2.06208 -0.00003 0.00000 -0.00047 -0.00047 2.06162 R8 2.73918 -0.00258 0.00000 -0.01110 -0.01063 2.72855 R9 2.05885 -0.00002 0.00000 -0.00069 -0.00069 2.05816 R10 2.54958 0.00399 0.00000 0.02113 0.02126 2.57085 R11 2.05822 0.00000 0.00000 -0.00035 -0.00035 2.05787 R12 2.06173 -0.00004 0.00000 -0.00055 -0.00055 2.06118 R13 2.03778 0.00036 0.00000 0.00350 0.00350 2.04128 R14 4.97362 -0.00688 0.00000 -0.22745 -0.22625 4.74737 R15 2.05176 -0.00011 0.00000 0.00447 0.00447 2.05622 R16 2.04586 0.00067 0.00000 0.00469 0.00469 2.05055 R17 4.39495 -0.00352 0.00000 -0.01071 -0.01100 4.38396 R18 2.06042 -0.00025 0.00000 -0.00013 -0.00013 2.06029 R19 2.68358 0.00016 0.00000 0.00316 0.00316 2.68674 R20 2.69955 0.00091 0.00000 0.00788 0.00788 2.70744 A1 2.05038 -0.00002 0.00000 -0.00417 -0.00324 2.04715 A2 2.18363 0.00011 0.00000 -0.00595 -0.00956 2.17407 A3 2.04112 -0.00017 0.00000 0.00853 0.01095 2.05206 A4 2.04682 0.00038 0.00000 0.00359 0.00362 2.05044 A5 2.18676 -0.00004 0.00000 -0.01552 -0.01869 2.16808 A6 2.04242 -0.00044 0.00000 0.01002 0.01296 2.05538 A7 2.13716 0.00012 0.00000 -0.00091 -0.00144 2.13573 A8 2.03498 -0.00032 0.00000 0.00574 0.00598 2.04097 A9 2.10948 0.00020 0.00000 -0.00439 -0.00417 2.10532 A10 2.09730 -0.00035 0.00000 -0.00049 -0.00031 2.09699 A11 2.12505 0.00051 0.00000 -0.00306 -0.00315 2.12190 A12 2.06082 -0.00016 0.00000 0.00358 0.00348 2.06430 A13 2.09456 -0.00028 0.00000 0.00119 0.00113 2.09570 A14 2.06152 -0.00020 0.00000 0.00282 0.00284 2.06436 A15 2.12710 0.00048 0.00000 -0.00400 -0.00398 2.12313 A16 2.13579 0.00014 0.00000 0.00143 0.00070 2.13649 A17 2.03337 -0.00029 0.00000 0.00533 0.00566 2.03903 A18 2.11299 0.00015 0.00000 -0.00642 -0.00603 2.10696 A19 2.20174 0.00059 0.00000 0.03450 0.03423 2.23597 A20 1.71456 -0.00192 0.00000 -0.03159 -0.03638 1.67818 A21 2.05556 0.00024 0.00000 0.00075 0.00107 2.05663 A22 1.25022 -0.00032 0.00000 0.03209 0.03469 1.28491 A23 2.01491 -0.00103 0.00000 -0.04799 -0.05078 1.96413 A24 1.89802 0.00379 0.00000 0.08822 0.09027 1.98829 A25 2.17112 0.00077 0.00000 0.02069 0.02099 2.19211 A26 1.84961 -0.00279 0.00000 -0.09224 -0.09464 1.75497 A27 2.03812 0.00014 0.00000 0.01323 0.01455 2.05266 A28 1.43552 -0.00005 0.00000 0.02177 0.02099 1.45651 A29 1.99235 -0.00083 0.00000 -0.02863 -0.02976 1.96259 A30 1.80120 0.00289 0.00000 0.06403 0.06826 1.86946 A31 1.31438 0.00248 0.00000 0.03591 0.03157 1.34595 A32 2.26202 0.00025 0.00000 0.00057 0.00161 2.26363 A33 1.62245 -0.00036 0.00000 0.00422 0.00372 1.62617 A34 2.05353 -0.00060 0.00000 0.00752 0.00953 2.06306 A35 1.71595 0.00032 0.00000 0.01205 0.01162 1.72757 A36 2.24106 -0.00074 0.00000 -0.02995 -0.03061 2.21045 D1 -0.01461 -0.00030 0.00000 -0.01286 -0.01383 -0.02844 D2 -3.02340 0.00059 0.00000 0.00386 0.00300 -3.02040 D3 2.98633 -0.00111 0.00000 -0.02591 -0.02804 2.95829 D4 -0.02245 -0.00022 0.00000 -0.00918 -0.01121 -0.03367 D5 -0.05980 0.00011 0.00000 0.01614 0.01639 -0.04342 D6 3.13002 0.00002 0.00000 0.00836 0.00810 3.13812 D7 -3.07240 0.00083 0.00000 0.02920 0.03118 -3.04122 D8 0.11743 0.00074 0.00000 0.02141 0.02289 0.14032 D9 0.91271 -0.00389 0.00000 -0.10068 -0.10137 0.81134 D10 -0.36536 -0.00207 0.00000 -0.11538 -0.11452 -0.47989 D11 -2.39543 -0.00547 0.00000 -0.20130 -0.19988 -2.59532 D12 -2.36885 -0.00468 0.00000 -0.11458 -0.11666 -2.48551 D13 2.63626 -0.00286 0.00000 -0.12928 -0.12981 2.50645 D14 0.60618 -0.00626 0.00000 -0.21520 -0.21517 0.39101 D15 0.08053 0.00034 0.00000 0.00309 0.00411 0.08464 D16 -3.12061 0.00039 0.00000 0.01118 0.01175 -3.10885 D17 3.10050 -0.00045 0.00000 -0.01418 -0.01403 3.08647 D18 -0.10064 -0.00040 0.00000 -0.00609 -0.00638 -0.10702 D19 -1.13612 0.00399 0.00000 0.15001 0.14960 -0.98652 D20 0.46065 0.00223 0.00000 0.11965 0.11432 0.57497 D21 2.45447 0.00400 0.00000 0.14353 0.14154 2.59601 D22 2.13798 0.00483 0.00000 0.16713 0.16712 2.30510 D23 -2.54844 0.00306 0.00000 0.13678 0.13184 -2.41660 D24 -0.55462 0.00483 0.00000 0.16065 0.15906 -0.39555 D25 -0.07282 -0.00013 0.00000 0.00469 0.00433 -0.06848 D26 3.06183 -0.00002 0.00000 0.01074 0.01035 3.07218 D27 3.13081 -0.00017 0.00000 -0.00409 -0.00393 3.12688 D28 -0.01773 -0.00007 0.00000 0.00197 0.00209 -0.01564 D29 -0.00437 -0.00005 0.00000 -0.00185 -0.00225 -0.00662 D30 3.13614 0.00005 0.00000 0.00270 0.00279 3.13894 D31 -3.13927 -0.00016 0.00000 -0.00766 -0.00805 3.13587 D32 0.00125 -0.00006 0.00000 -0.00311 -0.00300 -0.00176 D33 0.07123 0.00006 0.00000 -0.00870 -0.00834 0.06289 D34 -3.12076 0.00014 0.00000 -0.00023 0.00059 -3.12016 D35 -3.06924 -0.00005 0.00000 -0.01343 -0.01356 -3.08280 D36 0.02196 0.00003 0.00000 -0.00496 -0.00463 0.01732 D37 0.41785 0.00263 0.00000 0.13185 0.13267 0.55052 D38 -1.57095 0.00143 0.00000 0.09369 0.09479 -1.47615 D39 2.12525 0.00309 0.00000 0.14380 0.14434 2.26959 D40 -1.77166 0.00140 0.00000 0.08770 0.08856 -1.68310 D41 2.52273 0.00020 0.00000 0.04954 0.05068 2.57341 D42 -0.06425 0.00187 0.00000 0.09966 0.10023 0.03597 D43 2.56668 0.00343 0.00000 0.15169 0.15095 2.71763 D44 0.57789 0.00223 0.00000 0.11353 0.11307 0.69096 D45 -2.00910 0.00390 0.00000 0.16365 0.16262 -1.84649 D46 -0.43724 -0.00268 0.00000 -0.13111 -0.13228 -0.56952 D47 1.78539 -0.00130 0.00000 -0.11344 -0.11431 1.67108 D48 -2.02365 -0.00257 0.00000 -0.13749 -0.13799 -2.16165 D49 1.72078 -0.00196 0.00000 -0.10656 -0.10736 1.61341 D50 -2.33978 -0.00059 0.00000 -0.08889 -0.08939 -2.42917 D51 0.13437 -0.00186 0.00000 -0.11294 -0.11308 0.02129 D52 -2.58856 -0.00296 0.00000 -0.13478 -0.13484 -2.72339 D53 -0.36593 -0.00159 0.00000 -0.11711 -0.11686 -0.48279 D54 2.10822 -0.00286 0.00000 -0.14115 -0.14055 1.96767 Item Value Threshold Converged? Maximum Force 0.006877 0.000450 NO RMS Force 0.002068 0.000300 NO Maximum Displacement 0.603889 0.001800 NO RMS Displacement 0.120916 0.001200 NO Predicted change in Energy=-1.385351D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806826 0.767072 -0.261241 2 6 0 -0.777466 -0.696165 -0.260659 3 6 0 -2.015179 -1.394913 0.074767 4 6 0 -3.189122 -0.738068 0.284655 5 6 0 -3.226596 0.705161 0.262527 6 6 0 -2.086689 1.413396 0.039383 7 6 0 0.302059 1.566696 -0.349868 8 6 0 0.369613 -1.447985 -0.387677 9 1 0 -1.975318 -2.484771 0.103340 10 1 0 -4.117865 -1.275495 0.471251 11 1 0 -4.182268 1.199092 0.431624 12 1 0 -2.099183 2.504053 0.040192 13 1 0 1.134032 1.479447 -1.033271 14 1 0 1.077252 -1.386914 -1.208024 15 16 0 1.899730 -0.072936 0.684642 16 8 0 2.183152 -0.323429 2.055165 17 8 0 2.854497 0.067802 -0.374264 18 1 0 0.273924 2.531821 0.151846 19 1 0 0.398676 -2.414429 0.116112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463532 0.000000 3 C 2.499440 1.460374 0.000000 4 C 2.870328 2.472894 1.361484 0.000000 5 C 2.476582 2.869787 2.431686 1.443885 0.000000 6 C 1.464978 2.500868 2.809443 2.429880 1.360434 7 C 1.369993 2.508760 3.784315 4.231182 3.683569 8 C 2.511269 1.377373 2.429796 3.690611 4.241642 9 H 3.474590 2.183221 1.090961 2.134752 3.430263 10 H 3.958737 3.468368 2.143070 1.089132 2.181954 11 H 3.472797 3.957769 3.398895 2.181864 1.088977 12 H 2.185899 3.475464 3.900025 3.429152 2.134598 13 H 2.206907 2.997339 4.405363 5.034278 4.614509 14 H 3.014266 2.194222 3.347946 4.566293 5.006237 15 S 2.987600 2.906783 4.176851 5.147699 5.202196 16 O 3.936356 3.777199 4.764036 5.671680 5.791107 17 O 3.729214 3.713180 5.104401 6.132612 6.147473 18 H 2.110214 3.419865 4.545897 4.764714 3.950010 19 H 3.423095 2.116057 2.620652 3.963696 4.784964 6 7 8 9 10 6 C 0.000000 7 C 2.425105 0.000000 8 C 3.795168 3.015675 0.000000 9 H 3.900282 4.669714 2.610503 0.000000 10 H 3.397399 5.318648 4.572195 2.487612 0.000000 11 H 2.142716 4.566734 5.328968 4.306884 2.475742 12 H 1.090729 2.607058 4.679384 4.990761 4.306492 13 H 3.395289 1.080199 3.093701 5.164781 6.118473 14 H 4.405483 3.171934 1.085104 3.499021 5.460917 15 S 4.303148 2.512202 2.319889 4.601180 6.140288 16 O 5.031052 3.590998 3.243613 5.076799 6.566431 17 O 5.137805 2.960104 2.910745 5.483689 7.150746 18 H 2.614577 1.088106 4.017349 5.497966 5.821124 19 H 4.564556 4.009468 1.090258 2.375070 4.671449 11 12 13 14 15 11 H 0.000000 12 H 2.489053 0.000000 13 H 5.521554 3.557502 0.000000 14 H 6.085920 5.175655 2.872245 0.000000 15 S 6.218744 4.800781 2.438732 2.446465 0.000000 16 O 6.743332 5.513000 3.726856 3.605886 1.421762 17 O 7.172541 5.535887 2.320998 2.443349 1.432714 18 H 4.659623 2.375894 1.803269 4.225052 3.116389 19 H 5.843127 5.516932 4.126028 1.808200 2.838835 16 17 18 19 16 O 0.000000 17 O 2.550665 0.000000 18 H 3.926860 3.606597 0.000000 19 H 3.364010 3.526046 4.947953 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787614 0.805589 -0.338750 2 6 0 -0.716601 -0.648695 -0.486877 3 6 0 -1.897121 -1.422654 -0.112644 4 6 0 -3.064575 -0.833800 0.266755 5 6 0 -3.145106 0.602363 0.392267 6 6 0 -2.051703 1.371217 0.139060 7 6 0 0.284876 1.651155 -0.446743 8 6 0 0.434570 -1.341039 -0.791217 9 1 0 -1.823692 -2.507890 -0.196710 10 1 0 -3.956110 -1.421294 0.481755 11 1 0 -4.094497 1.041336 0.695301 12 1 0 -2.095174 2.455433 0.249855 13 1 0 1.051504 1.661785 -1.207662 14 1 0 1.060433 -1.174313 -1.661819 15 16 0 2.018335 -0.019664 0.270641 16 8 0 2.435601 -0.390772 1.578149 17 8 0 2.865583 0.258674 -0.850684 18 1 0 0.276222 2.561458 0.149284 19 1 0 0.538133 -2.349919 -0.391095 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1216316 0.6184679 0.5594990 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 332.3398371280 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.001626 0.009330 0.006084 Ang= 1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.200166352690E-01 A.U. after 18 cycles NFock= 17 Conv=0.85D-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 -0.002174974 -0.006181979 -0.001282717 2 6 -0.002640855 0.006869035 -0.001307284 3 6 -0.006553802 0.004271437 0.004436450 4 6 0.006964284 -0.003445382 -0.001118401 5 6 0.006910507 0.003665545 -0.000968981 6 6 -0.005772907 -0.004788321 0.004451223 7 6 0.002329787 -0.002834138 0.004312544 8 6 0.003948040 0.000731643 0.002481604 9 1 0.000024096 0.000265827 0.000018199 10 1 0.000187887 0.000093379 0.000070694 11 1 0.000177331 -0.000078323 -0.000021181 12 1 -0.000026775 -0.000255525 -0.000300151 13 1 -0.000471379 -0.003662996 -0.000608108 14 1 0.000794451 0.004836303 0.001101754 15 16 -0.005040094 0.000771516 -0.004374420 16 8 -0.003337185 -0.000168871 0.001127304 17 8 0.002738625 -0.000402066 0.002197322 18 1 0.001325620 0.002616693 -0.005193218 19 1 0.000617341 -0.002303774 -0.005022633 ------------------------------------------------------------------- Cartesian Forces: Max 0.006964284 RMS 0.003275659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008317047 RMS 0.001890715 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 --- -0.06965 0.00160 0.00435 0.00591 0.01066 Eigenvalues --- 0.01136 0.01241 0.01617 0.01770 0.02154 Eigenvalues --- 0.02221 0.02614 0.02640 0.02762 0.02966 Eigenvalues --- 0.03163 0.03453 0.03699 0.04024 0.04392 Eigenvalues --- 0.04690 0.04987 0.05054 0.06283 0.08728 Eigenvalues --- 0.10193 0.10903 0.11012 0.11274 0.11908 Eigenvalues --- 0.14993 0.15276 0.16191 0.23634 0.25681 Eigenvalues --- 0.25747 0.26187 0.26504 0.27054 0.27091 Eigenvalues --- 0.27769 0.28117 0.38745 0.39486 0.47163 Eigenvalues --- 0.50044 0.51324 0.52189 0.53411 0.54333 Eigenvalues --- 0.68573 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 -0.59924 -0.58604 0.20701 0.19331 0.18510 D22 D19 A22 D23 A28 1 -0.16836 -0.15502 0.11728 -0.09288 0.08702 RFO step: Lambda0=6.971262020D-05 Lambda=-1.26215676D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13994720 RMS(Int)= 0.00866653 Iteration 2 RMS(Cart)= 0.01059259 RMS(Int)= 0.00182934 Iteration 3 RMS(Cart)= 0.00004726 RMS(Int)= 0.00182893 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00182893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76567 -0.00713 0.00000 -0.03595 -0.03740 2.72827 R2 2.76841 -0.00078 0.00000 0.03011 0.02984 2.79825 R3 2.58891 0.00095 0.00000 -0.00999 -0.00974 2.57917 R4 2.75971 -0.00012 0.00000 0.03069 0.03030 2.79001 R5 2.60286 0.00191 0.00000 -0.00268 -0.00376 2.59910 R6 2.57283 -0.00832 0.00000 -0.04409 -0.04380 2.52903 R7 2.06162 -0.00026 0.00000 0.00008 0.00008 2.06170 R8 2.72855 -0.00058 0.00000 0.03273 0.03344 2.76199 R9 2.05816 -0.00019 0.00000 0.00091 0.00091 2.05907 R10 2.57085 -0.00818 0.00000 -0.04417 -0.04374 2.52711 R11 2.05787 -0.00019 0.00000 0.00127 0.00127 2.05914 R12 2.06118 -0.00026 0.00000 0.00027 0.00027 2.06145 R13 2.04128 0.00032 0.00000 0.00372 0.00372 2.04500 R14 4.74737 -0.00403 0.00000 -0.07084 -0.07084 4.67654 R15 2.05622 -0.00011 0.00000 0.00047 0.00047 2.05669 R16 2.05055 -0.00004 0.00000 0.00438 0.00438 2.05493 R17 4.38396 -0.00473 0.00000 -0.13446 -0.13349 4.25047 R18 2.06029 -0.00026 0.00000 0.00160 0.00160 2.06189 R19 2.68674 0.00045 0.00000 0.00420 0.00420 2.69094 R20 2.70744 0.00016 0.00000 0.00523 0.00523 2.71266 A1 2.04715 -0.00017 0.00000 0.00088 0.00109 2.04824 A2 2.17407 -0.00009 0.00000 -0.01566 -0.01983 2.15424 A3 2.05206 0.00022 0.00000 0.01529 0.01910 2.07116 A4 2.05044 -0.00012 0.00000 0.00420 0.00523 2.05567 A5 2.16808 -0.00010 0.00000 -0.01533 -0.02067 2.14741 A6 2.05538 0.00015 0.00000 0.00976 0.01383 2.06921 A7 2.13573 -0.00003 0.00000 -0.00575 -0.00675 2.12898 A8 2.04097 -0.00002 0.00000 -0.00979 -0.00937 2.03160 A9 2.10532 0.00006 0.00000 0.01628 0.01675 2.12206 A10 2.09699 0.00004 0.00000 0.00280 0.00287 2.09986 A11 2.12190 -0.00003 0.00000 0.01252 0.01248 2.13438 A12 2.06430 -0.00002 0.00000 -0.01532 -0.01536 2.04894 A13 2.09570 0.00022 0.00000 0.00439 0.00461 2.10030 A14 2.06436 -0.00010 0.00000 -0.01596 -0.01607 2.04829 A15 2.12313 -0.00012 0.00000 0.01157 0.01146 2.13459 A16 2.13649 0.00007 0.00000 -0.00479 -0.00556 2.13093 A17 2.03903 -0.00007 0.00000 -0.01072 -0.01035 2.02868 A18 2.10696 0.00000 0.00000 0.01574 0.01612 2.12308 A19 2.23597 -0.00042 0.00000 0.00526 0.00666 2.24263 A20 1.67818 -0.00095 0.00000 -0.07705 -0.08254 1.59564 A21 2.05663 0.00037 0.00000 0.02271 0.02406 2.08069 A22 1.28491 0.00075 0.00000 0.08201 0.08220 1.36711 A23 1.96413 -0.00016 0.00000 -0.03716 -0.03982 1.92431 A24 1.98829 0.00105 0.00000 0.04051 0.04565 2.03394 A25 2.19211 0.00026 0.00000 0.00717 0.00648 2.19859 A26 1.75497 -0.00099 0.00000 -0.06922 -0.07495 1.68002 A27 2.05266 -0.00007 0.00000 0.00642 0.00935 2.06202 A28 1.45651 -0.00035 0.00000 0.01946 0.02090 1.47741 A29 1.96259 -0.00008 0.00000 -0.01573 -0.01717 1.94542 A30 1.86946 0.00122 0.00000 0.06333 0.06668 1.93614 A31 1.34595 -0.00014 0.00000 0.00432 -0.00230 1.34365 A32 2.26363 -0.00017 0.00000 -0.02839 -0.02695 2.23668 A33 1.62617 0.00056 0.00000 0.04293 0.04401 1.67017 A34 2.06306 0.00050 0.00000 0.01286 0.01635 2.07941 A35 1.72757 0.00002 0.00000 0.01252 0.01217 1.73974 A36 2.21045 -0.00057 0.00000 -0.02646 -0.02760 2.18285 D1 -0.02844 0.00007 0.00000 0.00158 0.00197 -0.02647 D2 -3.02040 0.00062 0.00000 0.01163 0.01289 -3.00750 D3 2.95829 -0.00021 0.00000 0.00701 0.00655 2.96484 D4 -0.03367 0.00033 0.00000 0.01707 0.01747 -0.01619 D5 -0.04342 0.00005 0.00000 0.01460 0.01382 -0.02959 D6 3.13812 0.00006 0.00000 0.00775 0.00724 -3.13783 D7 -3.04122 0.00034 0.00000 0.01228 0.01293 -3.02829 D8 0.14032 0.00035 0.00000 0.00543 0.00634 0.14666 D9 0.81134 -0.00162 0.00000 -0.09274 -0.09274 0.71860 D10 -0.47989 -0.00188 0.00000 -0.13629 -0.13121 -0.61110 D11 -2.59532 -0.00267 0.00000 -0.14306 -0.14038 -2.73570 D12 -2.48551 -0.00193 0.00000 -0.08847 -0.08962 -2.57514 D13 2.50645 -0.00220 0.00000 -0.13202 -0.12809 2.37835 D14 0.39101 -0.00299 0.00000 -0.13879 -0.13726 0.25375 D15 0.08464 -0.00012 0.00000 -0.01604 -0.01582 0.06882 D16 -3.10885 0.00014 0.00000 0.00077 0.00109 -3.10776 D17 3.08647 -0.00065 0.00000 -0.02762 -0.02924 3.05723 D18 -0.10702 -0.00039 0.00000 -0.01080 -0.01233 -0.11935 D19 -0.98652 0.00288 0.00000 0.16140 0.16162 -0.82491 D20 0.57497 0.00179 0.00000 0.13745 0.13458 0.70955 D21 2.59601 0.00258 0.00000 0.17113 0.16941 2.76542 D22 2.30510 0.00345 0.00000 0.17193 0.17333 2.47843 D23 -2.41660 0.00236 0.00000 0.14798 0.14629 -2.27030 D24 -0.39555 0.00315 0.00000 0.18166 0.18112 -0.21444 D25 -0.06848 0.00007 0.00000 0.01478 0.01430 -0.05419 D26 3.07218 0.00017 0.00000 0.01952 0.01955 3.09173 D27 3.12688 -0.00019 0.00000 -0.00186 -0.00269 3.12419 D28 -0.01564 -0.00010 0.00000 0.00288 0.00257 -0.01307 D29 -0.00662 0.00005 0.00000 0.00198 0.00214 -0.00448 D30 3.13894 0.00001 0.00000 0.00094 0.00133 3.14026 D31 3.13587 -0.00004 0.00000 -0.00261 -0.00288 3.13299 D32 -0.00176 -0.00008 0.00000 -0.00366 -0.00369 -0.00545 D33 0.06289 -0.00008 0.00000 -0.01661 -0.01613 0.04677 D34 -3.12016 -0.00009 0.00000 -0.01011 -0.00981 -3.12998 D35 -3.08280 -0.00004 0.00000 -0.01559 -0.01533 -3.09814 D36 0.01732 -0.00005 0.00000 -0.00909 -0.00902 0.00831 D37 0.55052 0.00213 0.00000 0.15974 0.16045 0.71097 D38 -1.47615 0.00161 0.00000 0.14373 0.14506 -1.33109 D39 2.26959 0.00202 0.00000 0.16311 0.16313 2.43273 D40 -1.68310 0.00237 0.00000 0.13959 0.14092 -1.54218 D41 2.57341 0.00185 0.00000 0.12358 0.12553 2.69895 D42 0.03597 0.00226 0.00000 0.14296 0.14360 0.17957 D43 2.71763 0.00244 0.00000 0.15698 0.15628 2.87390 D44 0.69096 0.00192 0.00000 0.14097 0.14089 0.83185 D45 -1.84649 0.00233 0.00000 0.16035 0.15896 -1.68753 D46 -0.56952 -0.00184 0.00000 -0.15104 -0.15037 -0.71989 D47 1.67108 -0.00204 0.00000 -0.17959 -0.18034 1.49074 D48 -2.16165 -0.00239 0.00000 -0.19341 -0.19297 -2.35461 D49 1.61341 -0.00161 0.00000 -0.14022 -0.13985 1.47356 D50 -2.42917 -0.00181 0.00000 -0.16878 -0.16982 -2.59899 D51 0.02129 -0.00217 0.00000 -0.18260 -0.18245 -0.16116 D52 -2.72339 -0.00179 0.00000 -0.15125 -0.14967 -2.87307 D53 -0.48279 -0.00199 0.00000 -0.17981 -0.17964 -0.66243 D54 1.96767 -0.00235 0.00000 -0.19363 -0.19227 1.77540 Item Value Threshold Converged? Maximum Force 0.008317 0.000450 NO RMS Force 0.001891 0.000300 NO Maximum Displacement 0.801329 0.001800 NO RMS Displacement 0.142845 0.001200 NO Predicted change in Energy=-1.120720D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791158 0.761628 -0.315597 2 6 0 -0.758924 -0.681749 -0.319029 3 6 0 -1.985374 -1.398416 0.083458 4 6 0 -3.122529 -0.752749 0.368152 5 6 0 -3.165028 0.708136 0.353032 6 6 0 -2.066999 1.412841 0.059667 7 6 0 0.320028 1.538887 -0.470263 8 6 0 0.396885 -1.405545 -0.497653 9 1 0 -1.926090 -2.487610 0.104254 10 1 0 -4.042689 -1.278496 0.621432 11 1 0 -4.116010 1.183924 0.590936 12 1 0 -2.071952 2.503679 0.052665 13 1 0 1.151504 1.398003 -1.148416 14 1 0 1.144971 -1.234506 -1.268107 15 16 0 1.708197 -0.090641 0.771448 16 8 0 1.759107 -0.312018 2.177199 17 8 0 2.852404 0.011911 -0.089292 18 1 0 0.311668 2.559058 -0.091185 19 1 0 0.418413 -2.436902 -0.142200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443741 0.000000 3 C 2.500237 1.476410 0.000000 4 C 2.862890 2.462497 1.338305 0.000000 5 C 2.466817 2.858808 2.429366 1.461581 0.000000 6 C 1.480768 2.498355 2.812542 2.428803 1.337288 7 C 1.364840 2.473507 3.774816 4.219685 3.676082 8 C 2.478150 1.375384 2.452121 3.682668 4.228302 9 H 3.467260 2.191479 1.091004 2.123877 3.436517 10 H 3.951277 3.467520 2.129870 1.089613 2.188387 11 H 3.471999 3.946999 3.386093 2.187998 1.089651 12 H 2.193352 3.465423 3.903177 3.436214 2.123442 13 H 2.207373 2.943295 4.379209 5.019270 4.621981 14 H 2.939459 2.197977 3.413598 4.595758 4.997804 15 S 2.855662 2.761383 3.978199 4.892541 4.955950 16 O 3.724325 3.564875 4.425511 5.224678 5.349336 17 O 3.726772 3.684512 5.042119 6.041009 6.073703 18 H 2.120694 3.420660 4.579138 4.792991 3.963667 19 H 3.423992 2.120838 2.628224 3.954125 4.793492 6 7 8 9 10 6 C 0.000000 7 C 2.448390 0.000000 8 C 3.784790 2.945563 0.000000 9 H 3.903250 4.646267 2.632370 0.000000 10 H 3.385591 5.306859 4.580209 2.491871 0.000000 11 H 2.129106 4.574995 5.315694 4.302647 2.463701 12 H 1.090872 2.631700 4.656183 4.993686 4.302575 13 H 3.437797 1.082170 2.975370 5.112607 6.105379 14 H 4.369003 3.001466 1.087422 3.589577 5.521242 15 S 4.125433 2.474716 2.249251 4.404390 5.874198 16 O 4.700869 3.536361 3.194727 4.755100 6.084022 17 O 5.117160 2.981564 2.864527 5.396209 7.050716 18 H 2.644736 1.088356 3.986296 5.524004 5.847656 19 H 4.586779 3.990515 1.091104 2.357966 4.671881 11 12 13 14 15 11 H 0.000000 12 H 2.491919 0.000000 13 H 5.551385 3.613279 0.000000 14 H 6.081346 5.105592 2.635237 0.000000 15 S 5.964770 4.640762 2.492357 2.405293 0.000000 16 O 6.266663 5.207572 3.788544 3.619155 1.423986 17 O 7.098952 5.520720 2.436402 2.420431 1.435479 18 H 4.686215 2.388599 1.780761 4.058408 3.116943 19 H 5.848834 5.536175 4.031922 1.800364 2.828999 16 17 18 19 16 O 0.000000 17 O 2.537166 0.000000 18 H 3.934936 3.597680 0.000000 19 H 3.419386 3.453086 4.997361 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735283 0.823490 -0.416027 2 6 0 -0.655543 -0.606438 -0.598607 3 6 0 -1.811946 -1.419990 -0.173576 4 6 0 -2.936442 -0.864213 0.292986 5 6 0 -3.028799 0.584816 0.460333 6 6 0 -1.988995 1.367832 0.153686 7 6 0 0.328832 1.662662 -0.578001 8 6 0 0.500536 -1.251425 -0.971643 9 1 0 -1.714702 -2.500232 -0.291518 10 1 0 -3.809234 -1.456987 0.565218 11 1 0 -3.967077 0.985967 0.842499 12 1 0 -2.030899 2.450512 0.280373 13 1 0 1.093816 1.640435 -1.343113 14 1 0 1.163128 -0.957060 -1.782080 15 16 0 1.885815 -0.038352 0.320094 16 8 0 2.082049 -0.421940 1.677329 17 8 0 2.935788 0.216532 -0.624995 18 1 0 0.323855 2.629424 -0.078135 19 1 0 0.591212 -2.315573 -0.748318 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0509392 0.6609400 0.6037373 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0824587087 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 -0.010510 0.014463 0.001291 Ang= -2.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119847272245E-01 A.U. after 18 cycles NFock= 17 Conv=0.42D-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 -0.013743056 0.005147456 0.001276093 2 6 -0.013531554 -0.007711796 0.000343035 3 6 0.020521416 -0.003821313 -0.004601486 4 6 -0.013871336 0.014794203 0.003770590 5 6 -0.013247936 -0.015662948 0.003709098 6 6 0.021123032 0.005375467 -0.004031824 7 6 0.006690391 0.002851640 0.003581076 8 6 0.003590403 -0.002714839 0.002721175 9 1 0.000231420 0.000024000 -0.000160257 10 1 -0.000139459 0.000143356 0.000170212 11 1 -0.000146901 -0.000141598 0.000101388 12 1 0.000310444 -0.000023745 -0.000068239 13 1 -0.000345362 -0.005017824 0.000113976 14 1 -0.001265841 0.002396906 -0.001605616 15 16 0.005410287 0.003765956 -0.003374416 16 8 -0.004981644 -0.000045358 0.000938034 17 8 0.001071725 0.000363012 0.001750964 18 1 0.000591207 0.000750723 -0.002057974 19 1 0.001732764 -0.000473299 -0.002575830 ------------------------------------------------------------------- Cartesian Forces: Max 0.021123032 RMS 0.006618471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016391005 RMS 0.002896926 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 --- -0.06914 -0.00237 0.00428 0.00868 0.01119 Eigenvalues --- 0.01177 0.01253 0.01643 0.01756 0.02169 Eigenvalues --- 0.02237 0.02607 0.02639 0.02758 0.02967 Eigenvalues --- 0.03108 0.03474 0.03691 0.04029 0.04379 Eigenvalues --- 0.04667 0.05008 0.05081 0.06282 0.09134 Eigenvalues --- 0.10195 0.10753 0.10906 0.11290 0.11702 Eigenvalues --- 0.14990 0.15274 0.16176 0.24336 0.25680 Eigenvalues --- 0.25743 0.26181 0.26554 0.27030 0.27086 Eigenvalues --- 0.27781 0.28117 0.38216 0.39548 0.47001 Eigenvalues --- 0.50044 0.51325 0.52086 0.53411 0.54341 Eigenvalues --- 0.68602 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 -0.59863 -0.58987 0.20442 0.19423 0.19014 D22 D19 A22 D23 A30 1 -0.16316 -0.15297 0.11430 -0.09400 0.08954 RFO step: Lambda0=1.107987227D-04 Lambda=-1.35057246D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.08872771 RMS(Int)= 0.00364633 Iteration 2 RMS(Cart)= 0.00422239 RMS(Int)= 0.00104791 Iteration 3 RMS(Cart)= 0.00000553 RMS(Int)= 0.00104790 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72827 0.00400 0.00000 0.02865 0.02853 2.75681 R2 2.79825 -0.00819 0.00000 -0.05209 -0.05228 2.74597 R3 2.57917 0.00607 0.00000 0.02725 0.02620 2.60537 R4 2.79001 -0.00778 0.00000 -0.05194 -0.05186 2.73815 R5 2.59910 0.00542 0.00000 0.01461 0.01570 2.61480 R6 2.52903 0.01623 0.00000 0.05505 0.05526 2.58429 R7 2.06170 -0.00001 0.00000 -0.00180 -0.00180 2.05990 R8 2.76199 -0.00742 0.00000 -0.04303 -0.04293 2.71906 R9 2.05907 0.00009 0.00000 -0.00100 -0.00100 2.05807 R10 2.52711 0.01639 0.00000 0.05567 0.05556 2.58267 R11 2.05914 0.00009 0.00000 -0.00099 -0.00099 2.05816 R12 2.06145 -0.00002 0.00000 -0.00172 -0.00172 2.05973 R13 2.04500 0.00032 0.00000 0.00386 0.00386 2.04886 R14 4.67654 -0.00343 0.00000 -0.17197 -0.17067 4.50587 R15 2.05669 -0.00002 0.00000 -0.00149 -0.00149 2.05520 R16 2.05493 0.00064 0.00000 0.00001 0.00001 2.05494 R17 4.25047 0.00231 0.00000 0.15411 0.15276 4.40323 R18 2.06189 -0.00036 0.00000 -0.00946 -0.00946 2.05242 R19 2.69094 0.00075 0.00000 0.00140 0.00140 2.69234 R20 2.71266 -0.00017 0.00000 -0.00169 -0.00169 2.71097 A1 2.04824 0.00178 0.00000 0.00617 0.00719 2.05543 A2 2.15424 -0.00159 0.00000 -0.02763 -0.02955 2.12468 A3 2.07116 -0.00030 0.00000 0.02107 0.02187 2.09303 A4 2.05567 0.00130 0.00000 0.00739 0.00670 2.06237 A5 2.14741 -0.00253 0.00000 -0.04430 -0.04434 2.10307 A6 2.06921 0.00112 0.00000 0.03620 0.03693 2.10615 A7 2.12898 -0.00039 0.00000 -0.00673 -0.00669 2.12229 A8 2.03160 -0.00009 0.00000 0.01831 0.01827 2.04987 A9 2.12206 0.00048 0.00000 -0.01127 -0.01133 2.11074 A10 2.09986 -0.00107 0.00000 0.00006 0.00019 2.10005 A11 2.13438 0.00075 0.00000 -0.01558 -0.01564 2.11873 A12 2.04894 0.00032 0.00000 0.01552 0.01545 2.06439 A13 2.10030 -0.00112 0.00000 0.00054 0.00034 2.10064 A14 2.04829 0.00035 0.00000 0.01544 0.01553 2.06382 A15 2.13459 0.00077 0.00000 -0.01599 -0.01589 2.11870 A16 2.13093 -0.00051 0.00000 -0.00655 -0.00701 2.12392 A17 2.02868 -0.00008 0.00000 0.01986 0.02006 2.04874 A18 2.12308 0.00060 0.00000 -0.01297 -0.01275 2.11032 A19 2.24263 -0.00065 0.00000 -0.01753 -0.01878 2.22385 A20 1.59564 0.00192 0.00000 0.01716 0.01471 1.61035 A21 2.08069 -0.00076 0.00000 -0.00621 -0.00508 2.07561 A22 1.36711 -0.00212 0.00000 0.02274 0.02542 1.39252 A23 1.92431 0.00142 0.00000 0.01428 0.01386 1.93818 A24 2.03394 -0.00016 0.00000 -0.01443 -0.01452 2.01942 A25 2.19859 -0.00030 0.00000 -0.00603 -0.00543 2.19315 A26 1.68002 0.00097 0.00000 -0.04902 -0.04959 1.63043 A27 2.06202 -0.00029 0.00000 0.02102 0.01976 2.08178 A28 1.47741 -0.00030 0.00000 0.02644 0.02440 1.50181 A29 1.94542 0.00017 0.00000 -0.00100 -0.00085 1.94457 A30 1.93614 0.00024 0.00000 -0.00986 -0.00708 1.92906 A31 1.34365 0.00067 0.00000 -0.02238 -0.02602 1.31763 A32 2.23668 -0.00084 0.00000 -0.05387 -0.05242 2.18426 A33 1.67017 -0.00021 0.00000 0.04497 0.04504 1.71521 A34 2.07941 -0.00086 0.00000 -0.00062 -0.00168 2.07773 A35 1.73974 0.00048 0.00000 0.02971 0.03056 1.77030 A36 2.18285 0.00084 0.00000 0.00422 0.00379 2.18664 D1 -0.02647 -0.00020 0.00000 -0.00491 -0.00602 -0.03249 D2 -3.00750 0.00052 0.00000 -0.00328 -0.00460 -3.01210 D3 2.96484 -0.00110 0.00000 -0.00592 -0.00774 2.95710 D4 -0.01619 -0.00039 0.00000 -0.00429 -0.00632 -0.02251 D5 -0.02959 -0.00002 0.00000 0.01406 0.01466 -0.01493 D6 -3.13783 -0.00027 0.00000 0.00273 0.00271 -3.13512 D7 -3.02829 0.00097 0.00000 0.01930 0.02090 -3.00739 D8 0.14666 0.00072 0.00000 0.00798 0.00895 0.15561 D9 0.71860 -0.00108 0.00000 -0.04544 -0.04615 0.67245 D10 -0.61110 -0.00001 0.00000 -0.09168 -0.09285 -0.70395 D11 -2.73570 -0.00082 0.00000 -0.08349 -0.08332 -2.81902 D12 -2.57514 -0.00183 0.00000 -0.04774 -0.04921 -2.62435 D13 2.37835 -0.00076 0.00000 -0.09398 -0.09592 2.28243 D14 0.25375 -0.00157 0.00000 -0.08580 -0.08639 0.16736 D15 0.06882 0.00019 0.00000 -0.00885 -0.00800 0.06081 D16 -3.10776 0.00034 0.00000 0.00075 0.00116 -3.10661 D17 3.05723 -0.00084 0.00000 -0.01790 -0.01710 3.04012 D18 -0.11935 -0.00069 0.00000 -0.00829 -0.00794 -0.12730 D19 -0.82491 -0.00075 0.00000 0.05067 0.04976 -0.77514 D20 0.70955 -0.00045 0.00000 0.04751 0.04393 0.75348 D21 2.76542 0.00037 0.00000 0.01169 0.01022 2.77563 D22 2.47843 -0.00004 0.00000 0.05490 0.05410 2.53252 D23 -2.27030 0.00026 0.00000 0.05173 0.04826 -2.22204 D24 -0.21444 0.00108 0.00000 0.01591 0.01455 -0.19989 D25 -0.05419 0.00001 0.00000 0.01355 0.01340 -0.04079 D26 3.09173 0.00009 0.00000 0.01460 0.01424 3.10597 D27 3.12419 -0.00013 0.00000 0.00286 0.00333 3.12753 D28 -0.01307 -0.00005 0.00000 0.00391 0.00417 -0.00890 D29 -0.00448 -0.00013 0.00000 -0.00389 -0.00432 -0.00881 D30 3.14026 0.00008 0.00000 0.00004 0.00002 3.14028 D31 3.13299 -0.00020 0.00000 -0.00496 -0.00521 3.12778 D32 -0.00545 0.00001 0.00000 -0.00103 -0.00087 -0.00632 D33 0.04677 0.00009 0.00000 -0.01035 -0.01016 0.03661 D34 -3.12998 0.00034 0.00000 0.00220 0.00283 -3.12714 D35 -3.09814 -0.00013 0.00000 -0.01442 -0.01458 -3.11272 D36 0.00831 0.00011 0.00000 -0.00187 -0.00158 0.00672 D37 0.71097 0.00084 0.00000 0.08764 0.08751 0.79848 D38 -1.33109 0.00155 0.00000 0.11312 0.11300 -1.21808 D39 2.43273 0.00143 0.00000 0.10689 0.10661 2.53933 D40 -1.54218 0.00170 0.00000 0.11301 0.11285 -1.42933 D41 2.69895 0.00240 0.00000 0.13849 0.13835 2.83729 D42 0.17957 0.00228 0.00000 0.13226 0.13195 0.31153 D43 2.87390 0.00107 0.00000 0.08566 0.08522 2.95912 D44 0.83185 0.00178 0.00000 0.11114 0.11071 0.94256 D45 -1.68753 0.00166 0.00000 0.10492 0.10432 -1.58321 D46 -0.71989 -0.00143 0.00000 -0.09151 -0.09224 -0.81213 D47 1.49074 -0.00216 0.00000 -0.16535 -0.16576 1.32498 D48 -2.35461 -0.00121 0.00000 -0.12815 -0.12783 -2.48245 D49 1.47356 -0.00179 0.00000 -0.09400 -0.09462 1.37894 D50 -2.59899 -0.00252 0.00000 -0.16784 -0.16815 -2.76714 D51 -0.16116 -0.00157 0.00000 -0.13064 -0.13022 -0.29138 D52 -2.87307 -0.00171 0.00000 -0.08565 -0.08682 -2.95988 D53 -0.66243 -0.00244 0.00000 -0.15949 -0.16034 -0.82277 D54 1.77540 -0.00149 0.00000 -0.12229 -0.12241 1.65299 Item Value Threshold Converged? Maximum Force 0.016391 0.000450 NO RMS Force 0.002897 0.000300 NO Maximum Displacement 0.459615 0.001800 NO RMS Displacement 0.089238 0.001200 NO Predicted change in Energy=-8.597650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795271 0.743657 -0.334045 2 6 0 -0.783822 -0.714924 -0.359012 3 6 0 -1.979626 -1.415600 0.063614 4 6 0 -3.119135 -0.743590 0.410182 5 6 0 -3.142341 0.695086 0.410856 6 6 0 -2.023205 1.404109 0.075213 7 6 0 0.356099 1.481052 -0.511295 8 6 0 0.393547 -1.404058 -0.590310 9 1 0 -1.947011 -2.505127 0.072246 10 1 0 -4.026176 -1.274421 0.695844 11 1 0 -4.068121 1.195566 0.691304 12 1 0 -2.026772 2.494016 0.085656 13 1 0 1.173562 1.272678 -1.192360 14 1 0 1.129671 -1.163062 -1.353556 15 16 0 1.639297 -0.026929 0.817149 16 8 0 1.515889 -0.186395 2.227533 17 8 0 2.877626 0.067799 0.099097 18 1 0 0.369598 2.520366 -0.191223 19 1 0 0.472616 -2.440788 -0.276395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458840 0.000000 3 C 2.494638 1.448967 0.000000 4 C 2.857643 2.458896 1.367548 0.000000 5 C 2.462919 2.853670 2.434640 1.438863 0.000000 6 C 1.453103 2.492975 2.820069 2.434313 1.366688 7 C 1.378703 2.478895 3.765199 4.227931 3.702321 8 C 2.468125 1.383692 2.461646 3.711623 4.232167 9 H 3.470760 2.178031 1.090050 2.142682 3.432904 10 H 3.946144 3.455230 2.146628 1.089085 2.177461 11 H 3.459351 3.942050 3.402057 2.177138 1.089129 12 H 2.180939 3.469863 3.909962 3.432298 2.141588 13 H 2.211984 2.911422 4.329769 5.006069 4.640143 14 H 2.894890 2.202590 3.426350 4.619425 4.981561 15 S 2.801102 2.779963 3.948775 4.829276 4.852879 16 O 3.573253 3.501175 4.290934 5.009659 5.077049 17 O 3.759597 3.772097 5.078841 6.059395 6.060584 18 H 2.129322 3.438842 4.590819 4.815221 4.003481 19 H 3.428055 2.136368 2.679573 4.031445 4.834660 6 7 8 9 10 6 C 0.000000 7 C 2.451734 0.000000 8 C 3.764228 2.886435 0.000000 9 H 3.909980 4.640524 2.670122 0.000000 10 H 3.401705 5.315463 4.604883 2.495283 0.000000 11 H 2.145866 4.593634 5.320439 4.310159 2.470347 12 H 1.089963 2.657163 4.637872 4.999797 4.309415 13 H 3.441414 1.084212 2.852332 5.060535 6.090180 14 H 4.309568 2.880826 1.087429 3.646920 5.549342 15 S 4.001532 2.384401 2.330089 4.422437 5.802459 16 O 4.437045 3.409791 3.268423 4.691850 5.851867 17 O 5.079807 2.954312 2.968550 5.467887 7.058338 18 H 2.653775 1.087567 3.944737 5.540007 5.874532 19 H 4.597389 3.930596 1.086096 2.445463 4.748136 11 12 13 14 15 11 H 0.000000 12 H 2.493971 0.000000 13 H 5.570402 3.656108 0.000000 14 H 6.063137 5.040703 2.441462 0.000000 15 S 5.838232 4.508914 2.438034 2.502493 0.000000 16 O 5.954073 4.931803 3.733865 3.731922 1.424725 17 O 7.061584 5.471729 2.454267 2.584678 1.434583 18 H 4.714584 2.412456 1.790352 3.936543 3.019547 19 H 5.897272 5.543493 3.888463 1.795711 2.895462 16 17 18 19 16 O 0.000000 17 O 2.539524 0.000000 18 H 3.806694 3.519883 0.000000 19 H 3.527090 3.495436 4.962955 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698507 0.783401 -0.506698 2 6 0 -0.680807 -0.670768 -0.622000 3 6 0 -1.823966 -1.410141 -0.125994 4 6 0 -2.927031 -0.774159 0.372966 5 6 0 -2.958742 0.661465 0.464094 6 6 0 -1.883195 1.402989 0.062629 7 6 0 0.424819 1.544074 -0.752335 8 6 0 0.471586 -1.330340 -1.011306 9 1 0 -1.784069 -2.497727 -0.187427 10 1 0 -3.797642 -1.332237 0.714568 11 1 0 -3.854751 1.132829 0.865573 12 1 0 -1.892280 2.490155 0.140133 13 1 0 1.171133 1.387126 -1.522982 14 1 0 1.126019 -1.034797 -1.827929 15 16 0 1.843812 -0.025648 0.346666 16 8 0 1.863378 -0.271435 1.749894 17 8 0 3.003325 0.127275 -0.484101 18 1 0 0.464058 2.562262 -0.372130 19 1 0 0.587986 -2.383090 -0.770950 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0186798 0.6740069 0.6243287 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7765596581 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999300 0.035038 0.008399 0.010045 Ang= 4.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.744845292763E-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 0.000985274 -0.003433589 -0.003680088 2 6 0.005300674 0.004761534 -0.003004811 3 6 -0.010855787 0.003909318 0.004525545 4 6 0.009383807 -0.007143189 -0.002630198 5 6 0.008960827 0.007292944 -0.002395137 6 6 -0.010114913 -0.004725213 0.004320036 7 6 -0.000213593 -0.002551254 0.005960825 8 6 0.000194358 0.002875106 0.006391246 9 1 -0.000259185 0.000183733 -0.000124787 10 1 0.000224627 -0.000136597 -0.000145241 11 1 0.000196702 0.000134416 -0.000178755 12 1 -0.000242587 -0.000221059 -0.000111262 13 1 -0.002310773 -0.002215217 -0.001741200 14 1 -0.001297710 0.003199284 0.001824599 15 16 0.003598120 -0.000886625 -0.007487814 16 8 -0.004780048 0.000436125 -0.000692625 17 8 -0.000835273 -0.000478238 0.001774055 18 1 0.001583244 -0.000095970 -0.000789520 19 1 0.000482236 -0.000905509 -0.001814868 ------------------------------------------------------------------- Cartesian Forces: Max 0.010855787 RMS 0.003958762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011164296 RMS 0.001931357 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 --- -0.06878 -0.00114 0.00428 0.00878 0.01120 Eigenvalues --- 0.01215 0.01299 0.01637 0.01755 0.02177 Eigenvalues --- 0.02263 0.02637 0.02659 0.02767 0.02967 Eigenvalues --- 0.03151 0.03483 0.03683 0.04035 0.04429 Eigenvalues --- 0.04671 0.05022 0.05092 0.06295 0.09537 Eigenvalues --- 0.10305 0.10583 0.10905 0.11326 0.11640 Eigenvalues --- 0.14984 0.15282 0.16152 0.25521 0.25687 Eigenvalues --- 0.25800 0.26177 0.26811 0.27017 0.27143 Eigenvalues --- 0.27862 0.28118 0.37903 0.39784 0.47074 Eigenvalues --- 0.50046 0.51330 0.52027 0.53419 0.54344 Eigenvalues --- 0.69084 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 -0.61518 -0.57527 0.20146 0.19203 0.18594 D22 D19 A22 D23 A32 1 -0.15997 -0.15106 0.11628 -0.09167 -0.08903 RFO step: Lambda0=2.357197033D-04 Lambda=-7.95012157D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.946 Iteration 1 RMS(Cart)= 0.12039216 RMS(Int)= 0.01788415 Iteration 2 RMS(Cart)= 0.01852715 RMS(Int)= 0.00198196 Iteration 3 RMS(Cart)= 0.00042461 RMS(Int)= 0.00193061 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00193061 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00193061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75681 -0.00501 0.00000 -0.03381 -0.03554 2.72126 R2 2.74597 0.00156 0.00000 0.02903 0.02870 2.77467 R3 2.60537 -0.00185 0.00000 -0.01485 -0.01603 2.58934 R4 2.73815 0.00220 0.00000 0.03699 0.03677 2.77492 R5 2.61480 -0.00326 0.00000 -0.02162 -0.02158 2.59322 R6 2.58429 -0.01116 0.00000 -0.05600 -0.05565 2.52865 R7 2.05990 -0.00019 0.00000 -0.00006 -0.00006 2.05983 R8 2.71906 0.00224 0.00000 0.03667 0.03726 2.75631 R9 2.05807 -0.00016 0.00000 0.00157 0.00157 2.05965 R10 2.58267 -0.01084 0.00000 -0.05493 -0.05469 2.52797 R11 2.05816 -0.00015 0.00000 0.00159 0.00159 2.05975 R12 2.05973 -0.00022 0.00000 -0.00026 -0.00026 2.05947 R13 2.04886 -0.00022 0.00000 0.00688 0.00688 2.05574 R14 4.50587 -0.00326 0.00000 -0.02643 -0.02564 4.48022 R15 2.05520 -0.00030 0.00000 -0.00744 -0.00744 2.04776 R16 2.05494 -0.00145 0.00000 -0.00345 -0.00345 2.05150 R17 4.40323 -0.00587 0.00000 0.01522 0.01580 4.41903 R18 2.05242 0.00037 0.00000 -0.00361 -0.00361 2.04881 R19 2.69234 -0.00032 0.00000 -0.00304 -0.00304 2.68930 R20 2.71097 -0.00164 0.00000 -0.01161 -0.01161 2.69936 A1 2.05543 -0.00040 0.00000 0.00613 0.00703 2.06246 A2 2.12468 -0.00108 0.00000 -0.03985 -0.04401 2.08067 A3 2.09303 0.00142 0.00000 0.03105 0.03412 2.12715 A4 2.06237 -0.00065 0.00000 -0.00222 -0.00218 2.06019 A5 2.10307 0.00107 0.00000 -0.00916 -0.01233 2.09074 A6 2.10615 -0.00049 0.00000 0.00721 0.00999 2.11613 A7 2.12229 -0.00014 0.00000 -0.00596 -0.00661 2.11567 A8 2.04987 0.00027 0.00000 -0.01030 -0.01000 2.03987 A9 2.11074 -0.00013 0.00000 0.01648 0.01679 2.12753 A10 2.10005 0.00068 0.00000 0.00596 0.00612 2.10618 A11 2.11873 -0.00059 0.00000 0.00982 0.00974 2.12847 A12 2.06439 -0.00009 0.00000 -0.01579 -0.01587 2.04851 A13 2.10064 0.00069 0.00000 0.00531 0.00536 2.10600 A14 2.06382 -0.00011 0.00000 -0.01529 -0.01532 2.04850 A15 2.11870 -0.00058 0.00000 0.01001 0.00998 2.12868 A16 2.12392 -0.00018 0.00000 -0.00811 -0.00894 2.11498 A17 2.04874 0.00029 0.00000 -0.00981 -0.00940 2.03933 A18 2.11032 -0.00012 0.00000 0.01790 0.01833 2.12865 A19 2.22385 -0.00138 0.00000 -0.05653 -0.05738 2.16647 A20 1.61035 0.00062 0.00000 -0.02507 -0.02761 1.58274 A21 2.07561 0.00061 0.00000 0.04377 0.04464 2.12025 A22 1.39252 0.00014 0.00000 0.04986 0.05211 1.44464 A23 1.93818 0.00054 0.00000 0.00980 0.01021 1.94839 A24 2.01942 -0.00061 0.00000 -0.03526 -0.03401 1.98541 A25 2.19315 -0.00089 0.00000 -0.04406 -0.04663 2.14653 A26 1.63043 0.00091 0.00000 -0.03463 -0.03568 1.59475 A27 2.08178 0.00009 0.00000 0.03677 0.03726 2.11904 A28 1.50181 -0.00163 0.00000 -0.05406 -0.05600 1.44580 A29 1.94457 0.00080 0.00000 0.02796 0.02838 1.97295 A30 1.92906 0.00048 0.00000 0.02645 0.02689 1.95595 A31 1.31763 -0.00060 0.00000 -0.04409 -0.04917 1.26846 A32 2.18426 -0.00192 0.00000 -0.14591 -0.14997 2.03429 A33 1.71521 0.00129 0.00000 0.12076 0.12185 1.83706 A34 2.07773 -0.00066 0.00000 -0.04984 -0.06156 2.01617 A35 1.77030 0.00046 0.00000 0.06231 0.06398 1.83428 A36 2.18664 0.00099 0.00000 0.04332 0.04750 2.23414 D1 -0.03249 0.00045 0.00000 0.02674 0.02643 -0.00606 D2 -3.01210 0.00101 0.00000 0.05496 0.05395 -2.95815 D3 2.95710 0.00012 0.00000 0.00955 0.00978 2.96688 D4 -0.02251 0.00068 0.00000 0.03778 0.03730 0.01479 D5 -0.01493 -0.00035 0.00000 -0.01226 -0.01230 -0.02723 D6 -3.13512 -0.00016 0.00000 -0.01135 -0.01159 3.13647 D7 -3.00739 0.00020 0.00000 0.01098 0.01196 -2.99543 D8 0.15561 0.00039 0.00000 0.01189 0.01266 0.16827 D9 0.67245 0.00097 0.00000 -0.05494 -0.05573 0.61672 D10 -0.70395 0.00016 0.00000 -0.10484 -0.10571 -0.80966 D11 -2.81902 0.00025 0.00000 -0.06225 -0.06176 -2.88078 D12 -2.62435 0.00047 0.00000 -0.07478 -0.07567 -2.70002 D13 2.28243 -0.00034 0.00000 -0.12469 -0.12564 2.15679 D14 0.16736 -0.00025 0.00000 -0.08209 -0.08170 0.08566 D15 0.06081 -0.00024 0.00000 -0.02522 -0.02482 0.03600 D16 -3.10661 -0.00013 0.00000 -0.01501 -0.01488 -3.12149 D17 3.04012 -0.00064 0.00000 -0.05508 -0.05493 2.98519 D18 -0.12730 -0.00054 0.00000 -0.04487 -0.04500 -0.17229 D19 -0.77514 0.00095 0.00000 0.14449 0.14366 -0.63148 D20 0.75348 -0.00043 0.00000 0.05186 0.05232 0.80580 D21 2.77563 0.00076 0.00000 0.07332 0.07331 2.84894 D22 2.53252 0.00153 0.00000 0.17435 0.17330 2.70583 D23 -2.22204 0.00015 0.00000 0.08172 0.08196 -2.14008 D24 -0.19989 0.00135 0.00000 0.10319 0.10295 -0.09694 D25 -0.04079 -0.00008 0.00000 0.00782 0.00768 -0.03310 D26 3.10597 0.00000 0.00000 0.01043 0.01032 3.11629 D27 3.12753 -0.00019 0.00000 -0.00234 -0.00234 3.12518 D28 -0.00890 -0.00011 0.00000 0.00028 0.00029 -0.00861 D29 -0.00881 0.00014 0.00000 0.00774 0.00755 -0.00126 D30 3.14028 0.00004 0.00000 0.00401 0.00405 -3.13885 D31 3.12778 0.00006 0.00000 0.00528 0.00511 3.13289 D32 -0.00632 -0.00004 0.00000 0.00155 0.00161 -0.00471 D33 0.03661 0.00010 0.00000 -0.00501 -0.00486 0.03174 D34 -3.12714 -0.00010 0.00000 -0.00630 -0.00596 -3.13310 D35 -3.11272 0.00020 0.00000 -0.00127 -0.00131 -3.11403 D36 0.00672 0.00001 0.00000 -0.00256 -0.00241 0.00431 D37 0.79848 -0.00029 0.00000 0.09970 0.10214 0.90062 D38 -1.21808 0.00101 0.00000 0.19691 0.19184 -1.02625 D39 2.53933 -0.00018 0.00000 0.13114 0.13112 2.67045 D40 -1.42933 0.00125 0.00000 0.15686 0.15983 -1.26950 D41 2.83729 0.00255 0.00000 0.25407 0.24952 3.08681 D42 0.31153 0.00136 0.00000 0.18830 0.18880 0.50033 D43 2.95912 0.00057 0.00000 0.12267 0.12596 3.08508 D44 0.94256 0.00187 0.00000 0.21988 0.21566 1.15821 D45 -1.58321 0.00068 0.00000 0.15412 0.15494 -1.42827 D46 -0.81213 0.00090 0.00000 -0.07784 -0.07948 -0.89161 D47 1.32498 -0.00162 0.00000 -0.26896 -0.26673 1.05824 D48 -2.48245 -0.00024 0.00000 -0.18165 -0.18270 -2.66514 D49 1.37894 -0.00007 0.00000 -0.12186 -0.12232 1.25662 D50 -2.76714 -0.00259 0.00000 -0.31297 -0.30958 -3.07671 D51 -0.29138 -0.00121 0.00000 -0.22566 -0.22554 -0.51691 D52 -2.95988 0.00021 0.00000 -0.11029 -0.11179 -3.07167 D53 -0.82277 -0.00231 0.00000 -0.30141 -0.29904 -1.12182 D54 1.65299 -0.00093 0.00000 -0.21410 -0.21501 1.43798 Item Value Threshold Converged? Maximum Force 0.011164 0.000450 NO RMS Force 0.001931 0.000300 NO Maximum Displacement 0.818650 0.001800 NO RMS Displacement 0.132782 0.001200 NO Predicted change in Energy=-7.475788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793881 0.737055 -0.379221 2 6 0 -0.775920 -0.702359 -0.417342 3 6 0 -1.968183 -1.420235 0.051095 4 6 0 -3.057490 -0.761124 0.462795 5 6 0 -3.076556 0.696938 0.496587 6 6 0 -2.004767 1.402240 0.117930 7 6 0 0.367167 1.426731 -0.611201 8 6 0 0.400627 -1.363151 -0.666781 9 1 0 -1.926804 -2.509300 0.032077 10 1 0 -3.957052 -1.281761 0.790890 11 1 0 -3.990860 1.178223 0.843645 12 1 0 -1.993116 2.491738 0.142078 13 1 0 1.133993 1.111535 -1.315510 14 1 0 1.152928 -0.991168 -1.355411 15 16 0 1.548333 -0.011389 0.857643 16 8 0 1.082678 -0.070541 2.201120 17 8 0 2.899693 0.006458 0.395107 18 1 0 0.460689 2.477264 -0.362435 19 1 0 0.514945 -2.417719 -0.442567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440031 0.000000 3 C 2.493603 1.468424 0.000000 4 C 2.842087 2.446151 1.338101 0.000000 5 C 2.445251 2.843628 2.430921 1.458577 0.000000 6 C 1.468290 2.495179 2.823503 2.430494 1.337746 7 C 1.370219 2.424304 3.741351 4.203385 3.690395 8 C 2.433189 1.372272 2.475856 3.687405 4.205733 9 H 3.462875 2.188960 1.090017 2.126051 3.437683 10 H 3.930704 3.451830 2.126517 1.089918 2.185666 11 H 3.451189 3.932240 3.386937 2.185702 1.089971 12 H 2.188338 3.463635 3.913110 3.437566 2.126223 13 H 2.175678 2.782928 4.230953 4.923185 4.602642 14 H 2.780247 2.164219 3.450173 4.591995 4.916110 15 S 2.752448 2.739558 3.873144 4.683120 4.692727 16 O 3.291177 3.272602 3.968883 4.543091 4.560009 17 O 3.843937 3.830487 5.084290 6.006812 6.016861 18 H 2.145357 3.412070 4.610957 4.852396 4.052108 19 H 3.416086 2.146959 2.721140 4.040580 4.845821 6 7 8 9 10 6 C 0.000000 7 C 2.481593 0.000000 8 C 3.748210 2.790636 0.000000 9 H 3.913259 4.600918 2.686819 0.000000 10 H 3.386466 5.291565 4.595737 2.490896 0.000000 11 H 2.126361 4.601166 5.293877 4.303115 2.460782 12 H 1.089827 2.696776 4.609167 5.002687 4.303173 13 H 3.462814 1.087852 2.661342 4.928987 6.006957 14 H 4.227313 2.649057 1.085606 3.703323 5.550041 15 S 3.894874 2.370833 2.338452 4.358634 5.650448 16 O 4.005132 3.265415 3.218834 4.439513 5.371656 17 O 5.106737 3.073031 3.041178 5.454897 6.987926 18 H 2.732197 1.083629 3.852924 5.542706 5.914124 19 H 4.610336 3.850983 1.084184 2.489139 4.776043 11 12 13 14 15 11 H 0.000000 12 H 2.491686 0.000000 13 H 5.561522 3.715957 0.000000 14 H 6.000056 4.926530 2.103167 0.000000 15 S 5.665512 4.395399 2.480974 2.452330 0.000000 16 O 5.398420 4.501715 3.710340 3.674426 1.423118 17 O 7.003852 5.493652 2.695385 2.666600 1.428437 18 H 4.791495 2.505175 1.796360 3.673584 2.977408 19 H 5.906558 5.543911 3.687938 1.809794 2.923843 16 17 18 19 16 O 0.000000 17 O 2.563037 0.000000 18 H 3.667423 3.553519 0.000000 19 H 3.580593 3.502192 4.895940 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658791 0.744806 -0.625763 2 6 0 -0.644692 -0.694507 -0.669004 3 6 0 -1.786782 -1.413715 -0.090524 4 6 0 -2.831682 -0.755785 0.425058 5 6 0 -2.847293 0.702186 0.464142 6 6 0 -1.816543 1.408580 -0.013483 7 6 0 0.474829 1.435222 -0.965956 8 6 0 0.502560 -1.354508 -1.031413 9 1 0 -1.747513 -2.502724 -0.116117 10 1 0 -3.695810 -1.277364 0.836349 11 1 0 -3.724188 1.182476 0.898208 12 1 0 -1.802534 2.498016 0.012147 13 1 0 1.170787 1.121886 -1.741124 14 1 0 1.185622 -0.980709 -1.787879 15 16 0 1.790864 -0.006371 0.379670 16 8 0 1.455765 -0.068925 1.761358 17 8 0 3.091821 0.012819 -0.209884 18 1 0 0.591803 2.485148 -0.724659 19 1 0 0.637689 -2.409614 -0.821775 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0029118 0.7050490 0.6614350 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 338.2975896451 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999288 0.033657 0.016730 0.003299 Ang= 4.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.539644273397E-02 A.U. after 18 cycles NFock= 17 Conv=0.39D-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 -0.007343530 0.012534310 0.000797470 2 6 -0.008915006 -0.015074076 0.002923221 3 6 0.018273131 -0.006675288 -0.007418569 4 6 -0.015087156 0.012211607 0.005974834 5 6 -0.015113222 -0.013061827 0.005151463 6 6 0.018838452 0.007792004 -0.007351624 7 6 0.003330922 0.005039715 0.000557698 8 6 0.002287518 -0.002411153 0.001817242 9 1 0.000376143 -0.000239822 -0.000342424 10 1 -0.000431141 0.000266513 0.000231090 11 1 -0.000382256 -0.000290347 0.000299331 12 1 0.000495776 0.000326404 -0.000048229 13 1 -0.000294109 0.000574459 0.000138622 14 1 0.001174038 -0.002105380 -0.001925583 15 16 0.005025914 0.000624510 -0.000863127 16 8 -0.001385612 0.000148523 0.000355349 17 8 -0.000926014 0.000129310 0.000824996 18 1 0.000017254 0.000207972 0.000217399 19 1 0.000058899 0.000002564 -0.001339160 ------------------------------------------------------------------- Cartesian Forces: Max 0.018838452 RMS 0.006437815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019195500 RMS 0.003153909 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 --- -0.06841 0.00315 0.00461 0.00876 0.01119 Eigenvalues --- 0.01215 0.01294 0.01642 0.01746 0.02168 Eigenvalues --- 0.02271 0.02637 0.02651 0.02761 0.02958 Eigenvalues --- 0.03061 0.03482 0.03682 0.04028 0.04422 Eigenvalues --- 0.04657 0.05004 0.05082 0.06296 0.09615 Eigenvalues --- 0.10234 0.10420 0.10905 0.11345 0.11572 Eigenvalues --- 0.14957 0.15283 0.16050 0.25664 0.25714 Eigenvalues --- 0.26036 0.26168 0.26969 0.26987 0.27391 Eigenvalues --- 0.28068 0.28118 0.37464 0.39821 0.46862 Eigenvalues --- 0.50047 0.51329 0.51919 0.53408 0.54342 Eigenvalues --- 0.69540 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 0.61728 0.57516 -0.20053 -0.19293 -0.18187 D22 D19 A22 D23 A30 1 0.15876 0.15094 -0.11648 0.09426 -0.08895 RFO step: Lambda0=2.882432330D-05 Lambda=-4.16954284D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02884348 RMS(Int)= 0.00095223 Iteration 2 RMS(Cart)= 0.00084673 RMS(Int)= 0.00031695 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00031695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72126 0.01385 0.00000 0.05987 0.05967 2.78093 R2 2.77467 -0.00446 0.00000 -0.03911 -0.03911 2.73556 R3 2.58934 0.00475 0.00000 0.01019 0.00997 2.59931 R4 2.77492 -0.00410 0.00000 -0.03943 -0.03944 2.73548 R5 2.59322 0.00509 0.00000 0.00589 0.00594 2.59916 R6 2.52865 0.01882 0.00000 0.05356 0.05356 2.58221 R7 2.05983 0.00026 0.00000 -0.00070 -0.00070 2.05914 R8 2.75631 -0.00360 0.00000 -0.03675 -0.03673 2.71958 R9 2.05965 0.00030 0.00000 -0.00116 -0.00116 2.05849 R10 2.52797 0.01920 0.00000 0.05476 0.05478 2.58275 R11 2.05975 0.00029 0.00000 -0.00127 -0.00127 2.05847 R12 2.05947 0.00033 0.00000 -0.00026 -0.00026 2.05921 R13 2.05574 -0.00046 0.00000 -0.00233 -0.00233 2.05341 R14 4.48022 0.00199 0.00000 0.08429 0.08445 4.56467 R15 2.04776 0.00025 0.00000 -0.00207 -0.00207 2.04569 R16 2.05150 0.00131 0.00000 0.00519 0.00519 2.05669 R17 4.41903 0.00346 0.00000 0.00225 0.00230 4.42134 R18 2.04881 -0.00027 0.00000 -0.00091 -0.00091 2.04790 R19 2.68930 0.00078 0.00000 0.00012 0.00012 2.68942 R20 2.69936 -0.00114 0.00000 -0.00701 -0.00701 2.69234 A1 2.06246 0.00050 0.00000 -0.00465 -0.00465 2.05781 A2 2.08067 0.00054 0.00000 0.00321 0.00281 2.08348 A3 2.12715 -0.00116 0.00000 -0.00320 -0.00320 2.12395 A4 2.06019 0.00073 0.00000 -0.00066 -0.00071 2.05949 A5 2.09074 -0.00128 0.00000 -0.00953 -0.00951 2.08123 A6 2.11613 0.00048 0.00000 0.00960 0.00963 2.12576 A7 2.11567 0.00003 0.00000 0.00420 0.00418 2.11985 A8 2.03987 -0.00050 0.00000 0.01007 0.01008 2.04995 A9 2.12753 0.00046 0.00000 -0.01428 -0.01427 2.11326 A10 2.10618 -0.00072 0.00000 -0.00225 -0.00224 2.10393 A11 2.12847 0.00084 0.00000 -0.01076 -0.01077 2.11770 A12 2.04851 -0.00012 0.00000 0.01302 0.01301 2.06152 A13 2.10600 -0.00065 0.00000 -0.00174 -0.00172 2.10428 A14 2.04850 -0.00015 0.00000 0.01289 0.01288 2.06138 A15 2.12868 0.00080 0.00000 -0.01116 -0.01117 2.11750 A16 2.11498 0.00011 0.00000 0.00531 0.00530 2.12029 A17 2.03933 -0.00055 0.00000 0.01011 0.01011 2.04944 A18 2.12865 0.00045 0.00000 -0.01536 -0.01536 2.11329 A19 2.16647 0.00007 0.00000 -0.01246 -0.01252 2.15395 A20 1.58274 -0.00063 0.00000 0.00298 0.00319 1.58593 A21 2.12025 0.00002 0.00000 0.01141 0.01147 2.13173 A22 1.44464 -0.00048 0.00000 -0.00320 -0.00311 1.44153 A23 1.94839 -0.00006 0.00000 0.00202 0.00200 1.95039 A24 1.98541 0.00110 0.00000 -0.00762 -0.00789 1.97752 A25 2.14653 0.00114 0.00000 0.00677 0.00669 2.15322 A26 1.59475 -0.00057 0.00000 0.01814 0.01814 1.61289 A27 2.11904 -0.00046 0.00000 0.00318 0.00235 2.12139 A28 1.44580 0.00035 0.00000 -0.00388 -0.00390 1.44190 A29 1.97295 -0.00105 0.00000 -0.02322 -0.02322 1.94973 A30 1.95595 0.00174 0.00000 0.02681 0.02649 1.98244 A31 1.26846 0.00385 0.00000 0.00039 -0.00005 1.26840 A32 2.03429 -0.00179 0.00000 -0.07087 -0.07178 1.96250 A33 1.83706 -0.00004 0.00000 0.05628 0.05589 1.89295 A34 2.01617 -0.00191 0.00000 -0.04984 -0.05126 1.96490 A35 1.83428 0.00024 0.00000 0.03804 0.03763 1.87191 A36 2.23414 0.00093 0.00000 0.02039 0.02155 2.25570 D1 -0.00606 0.00004 0.00000 0.00961 0.00958 0.00352 D2 -2.95815 0.00038 0.00000 0.01198 0.01186 -2.94629 D3 2.96688 -0.00085 0.00000 -0.02069 -0.02066 2.94622 D4 0.01479 -0.00051 0.00000 -0.01833 -0.01838 -0.00359 D5 -0.02723 -0.00012 0.00000 -0.00446 -0.00437 -0.03160 D6 3.13647 -0.00031 0.00000 -0.00684 -0.00678 3.12970 D7 -2.99543 0.00062 0.00000 0.02606 0.02600 -2.96943 D8 0.16827 0.00043 0.00000 0.02367 0.02360 0.19187 D9 0.61672 0.00087 0.00000 0.02711 0.02705 0.64377 D10 -0.80966 0.00189 0.00000 0.02787 0.02760 -0.78206 D11 -2.88078 0.00098 0.00000 0.03112 0.03096 -2.84982 D12 -2.70002 0.00011 0.00000 -0.00448 -0.00449 -2.70451 D13 2.15679 0.00114 0.00000 -0.00372 -0.00394 2.15285 D14 0.08566 0.00023 0.00000 -0.00047 -0.00058 0.08509 D15 0.03600 0.00003 0.00000 -0.01045 -0.01044 0.02556 D16 -3.12149 0.00008 0.00000 -0.01106 -0.01104 -3.13252 D17 2.98519 -0.00051 0.00000 -0.01505 -0.01499 2.97020 D18 -0.17229 -0.00046 0.00000 -0.01566 -0.01559 -0.18789 D19 -0.63148 -0.00162 0.00000 0.00759 0.00760 -0.62388 D20 0.80580 -0.00164 0.00000 0.01435 0.01447 0.82027 D21 2.84894 -0.00008 0.00000 0.06079 0.06084 2.90978 D22 2.70583 -0.00129 0.00000 0.01125 0.01122 2.71705 D23 -2.14008 -0.00131 0.00000 0.01802 0.01809 -2.12199 D24 -0.09694 0.00025 0.00000 0.06446 0.06447 -0.03247 D25 -0.03310 -0.00003 0.00000 0.00554 0.00560 -0.02750 D26 3.11629 0.00006 0.00000 0.00553 0.00558 3.12186 D27 3.12518 -0.00007 0.00000 0.00594 0.00599 3.13118 D28 -0.00861 0.00002 0.00000 0.00594 0.00597 -0.00264 D29 -0.00126 -0.00002 0.00000 0.00008 0.00011 -0.00115 D30 -3.13885 0.00016 0.00000 0.00310 0.00313 -3.13573 D31 3.13289 -0.00010 0.00000 -0.00001 0.00003 3.13292 D32 -0.00471 0.00008 0.00000 0.00301 0.00305 -0.00166 D33 0.03174 0.00008 0.00000 -0.00062 -0.00061 0.03114 D34 -3.13310 0.00026 0.00000 0.00224 0.00222 -3.13088 D35 -3.11403 -0.00011 0.00000 -0.00371 -0.00367 -3.11770 D36 0.00431 0.00007 0.00000 -0.00086 -0.00084 0.00347 D37 0.90062 -0.00046 0.00000 -0.01159 -0.01151 0.88911 D38 -1.02625 -0.00017 0.00000 0.03404 0.03322 -0.99303 D39 2.67045 0.00064 0.00000 0.01437 0.01477 2.68522 D40 -1.26950 -0.00066 0.00000 0.00121 0.00139 -1.26811 D41 3.08681 -0.00037 0.00000 0.04684 0.04612 3.13293 D42 0.50033 0.00044 0.00000 0.02716 0.02767 0.52799 D43 3.08508 -0.00042 0.00000 0.00057 0.00071 3.08579 D44 1.15821 -0.00014 0.00000 0.04620 0.04543 1.20365 D45 -1.42827 0.00067 0.00000 0.02652 0.02698 -1.40129 D46 -0.89161 -0.00027 0.00000 -0.00028 -0.00049 -0.89210 D47 1.05824 -0.00049 0.00000 -0.07207 -0.07131 0.98693 D48 -2.66514 -0.00098 0.00000 -0.05050 -0.05085 -2.71599 D49 1.25662 0.00094 0.00000 0.00432 0.00406 1.26068 D50 -3.07671 0.00072 0.00000 -0.06748 -0.06676 3.13971 D51 -0.51691 0.00023 0.00000 -0.04591 -0.04630 -0.56321 D52 -3.07167 -0.00001 0.00000 -0.02149 -0.02200 -3.09367 D53 -1.12182 -0.00022 0.00000 -0.09328 -0.09282 -1.21464 D54 1.43798 -0.00072 0.00000 -0.07171 -0.07236 1.36562 Item Value Threshold Converged? Maximum Force 0.019196 0.000450 NO RMS Force 0.003154 0.000300 NO Maximum Displacement 0.145023 0.001800 NO RMS Displacement 0.028820 0.001200 NO Predicted change in Energy=-2.252061D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803941 0.754383 -0.400169 2 6 0 -0.780291 -0.716879 -0.421479 3 6 0 -1.951198 -1.422340 0.054658 4 6 0 -3.061730 -0.752219 0.484575 5 6 0 -3.084784 0.686563 0.507117 6 6 0 -1.996024 1.405590 0.100228 7 6 0 0.361007 1.451191 -0.622295 8 6 0 0.406878 -1.366351 -0.667612 9 1 0 -1.920763 -2.511501 0.043047 10 1 0 -3.948471 -1.285251 0.825388 11 1 0 -3.988611 1.179852 0.862544 12 1 0 -2.000729 2.495029 0.123145 13 1 0 1.121564 1.134902 -1.330991 14 1 0 1.161809 -0.992956 -1.356935 15 16 0 1.570137 -0.026437 0.857352 16 8 0 1.005935 -0.068630 2.163236 17 8 0 2.940286 -0.033684 0.466856 18 1 0 0.465095 2.496856 -0.362236 19 1 0 0.520255 -2.428682 -0.485932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471607 0.000000 3 C 2.502237 1.447551 0.000000 4 C 2.854861 2.455025 1.366445 0.000000 5 C 2.455609 2.853529 2.436638 1.439142 0.000000 6 C 1.447594 2.501012 2.828653 2.437128 1.366733 7 C 1.375494 2.458337 3.749898 4.218448 3.705901 8 C 2.456648 1.375414 2.466846 3.706202 4.217362 9 H 3.479904 2.176495 1.089648 2.142855 3.434810 10 H 3.943370 3.451824 2.145208 1.089305 2.176074 11 H 3.452187 3.942033 3.402226 2.175975 1.089297 12 H 2.176237 3.478856 3.918280 3.435254 2.143166 13 H 2.172278 2.805951 4.231002 4.935327 4.612268 14 H 2.798708 2.173258 3.444964 4.613826 4.932446 15 S 2.797728 2.763445 3.872035 4.703181 4.722215 16 O 3.244079 3.208050 3.875986 4.453212 4.477391 17 O 3.923266 3.885690 5.101459 6.044898 6.068100 18 H 2.155945 3.447113 4.623026 4.869504 4.078551 19 H 3.448587 2.150777 2.722689 4.072226 4.866949 6 7 8 9 10 6 C 0.000000 7 C 2.465707 0.000000 8 C 3.747955 2.818280 0.000000 9 H 3.918232 4.620832 2.689668 0.000000 10 H 3.402724 5.306176 4.604854 2.495465 0.000000 11 H 2.145342 4.604080 5.305172 4.309717 2.465710 12 H 1.089690 2.687578 4.618671 5.007809 4.310145 13 H 3.441077 1.086617 2.684607 4.943682 6.017671 14 H 4.224719 2.674852 1.088353 3.710550 5.564434 15 S 3.916815 2.415520 2.339670 4.361768 5.660447 16 O 3.929515 3.238051 3.171223 4.362154 5.274101 17 O 5.154908 3.169193 3.079152 5.472567 7.010701 18 H 2.731636 1.082534 3.875695 5.562393 5.932482 19 H 4.623514 3.885533 1.083701 2.499049 4.795467 11 12 13 14 15 11 H 0.000000 12 H 2.495611 0.000000 13 H 5.561251 3.703130 0.000000 14 H 6.014484 4.935415 2.128397 0.000000 15 S 5.688132 4.432599 2.517692 2.450297 0.000000 16 O 5.309991 4.446836 3.697497 3.642840 1.423179 17 O 7.045485 5.561129 2.811689 2.722020 1.424727 18 H 4.803133 2.513143 1.795649 3.695081 3.012561 19 H 5.930411 5.565003 3.711445 1.797650 2.945750 16 17 18 19 16 O 0.000000 17 O 2.573060 0.000000 18 H 3.640362 3.635601 0.000000 19 H 3.581036 3.535586 4.927399 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676234 0.771995 -0.635698 2 6 0 -0.644863 -0.698418 -0.686006 3 6 0 -1.760751 -1.421918 -0.114390 4 6 0 -2.830110 -0.768780 0.430636 5 6 0 -2.860554 0.669141 0.481522 6 6 0 -1.819985 1.404302 -0.013163 7 6 0 0.457800 1.482337 -0.954075 8 6 0 0.518029 -1.333492 -1.054961 9 1 0 -1.724264 -2.510414 -0.148709 10 1 0 -3.677062 -1.315127 0.843871 11 1 0 -3.730001 1.148522 0.929656 12 1 0 -1.829792 2.493093 0.029985 13 1 0 1.150030 1.184921 -1.737080 14 1 0 1.201877 -0.941742 -1.805558 15 16 0 1.811292 -0.010833 0.377554 16 8 0 1.373404 -0.080661 1.729891 17 8 0 3.138391 0.000263 -0.140646 18 1 0 0.579015 2.524114 -0.685958 19 1 0 0.655183 -2.397859 -0.904226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9973448 0.7027092 0.6571752 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 337.7354681860 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.007299 0.002787 -0.002128 Ang= -0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.473303431716E-02 A.U. after 18 cycles NFock= 17 Conv=0.38D-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 0.007940281 -0.006288628 0.001105006 2 6 0.004576827 0.007756773 -0.000733151 3 6 -0.012721916 0.002947363 0.003987227 4 6 0.009023408 -0.009002346 -0.003481465 5 6 0.009038720 0.009729913 -0.003288942 6 6 -0.013390212 -0.003487394 0.004341493 7 6 -0.001769539 -0.002488007 -0.001764538 8 6 -0.001234293 0.000085453 -0.003132869 9 1 -0.000200531 0.000017584 0.000072363 10 1 0.000207693 -0.000177386 -0.000078903 11 1 0.000225061 0.000187849 -0.000041121 12 1 -0.000218231 -0.000046038 0.000101592 13 1 0.000439158 0.000058770 0.001426641 14 1 -0.000421724 -0.001209375 -0.000595653 15 16 -0.001295707 0.001657756 -0.000183032 16 8 0.000673433 -0.000057029 0.000611804 17 8 -0.000023134 0.000134125 0.000139255 18 1 -0.000981342 -0.000181943 0.000296219 19 1 0.000132050 0.000362558 0.001218074 ------------------------------------------------------------------- Cartesian Forces: Max 0.013390212 RMS 0.004147094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011492415 RMS 0.001845725 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 --- -0.06918 -0.00436 0.00456 0.00900 0.01116 Eigenvalues --- 0.01227 0.01388 0.01655 0.01743 0.02109 Eigenvalues --- 0.02251 0.02639 0.02715 0.02783 0.02957 Eigenvalues --- 0.03094 0.03484 0.03637 0.04030 0.04551 Eigenvalues --- 0.04662 0.05057 0.05088 0.06314 0.10020 Eigenvalues --- 0.10152 0.10490 0.10905 0.11420 0.11566 Eigenvalues --- 0.14934 0.15302 0.15988 0.25680 0.25735 Eigenvalues --- 0.26166 0.26296 0.26987 0.27026 0.27675 Eigenvalues --- 0.28119 0.31082 0.37546 0.40253 0.47400 Eigenvalues --- 0.50047 0.51328 0.51914 0.53403 0.54341 Eigenvalues --- 0.70779 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 0.62829 0.57144 -0.20151 -0.18710 -0.18277 D22 D19 A22 D23 D20 1 0.16014 0.15266 -0.11606 0.10029 0.09281 RFO step: Lambda0=3.047214579D-05 Lambda=-4.38244918D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.831 Iteration 1 RMS(Cart)= 0.08816725 RMS(Int)= 0.00715133 Iteration 2 RMS(Cart)= 0.00702411 RMS(Int)= 0.00128757 Iteration 3 RMS(Cart)= 0.00005601 RMS(Int)= 0.00128653 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00128653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78093 -0.00537 0.00000 -0.03604 -0.03706 2.74387 R2 2.73556 0.00480 0.00000 0.02835 0.02823 2.76379 R3 2.59931 -0.00318 0.00000 0.00059 -0.00001 2.59930 R4 2.73548 0.00425 0.00000 0.02590 0.02583 2.76130 R5 2.59916 -0.00075 0.00000 -0.00346 -0.00359 2.59556 R6 2.58221 -0.01092 0.00000 -0.03944 -0.03931 2.54290 R7 2.05914 -0.00002 0.00000 0.00058 0.00058 2.05971 R8 2.71958 0.00423 0.00000 0.02844 0.02865 2.74823 R9 2.05849 -0.00011 0.00000 0.00081 0.00081 2.05930 R10 2.58275 -0.01149 0.00000 -0.03957 -0.03949 2.54326 R11 2.05847 -0.00012 0.00000 0.00072 0.00072 2.05920 R12 2.05921 -0.00004 0.00000 0.00079 0.00079 2.06001 R13 2.05341 -0.00064 0.00000 -0.00518 -0.00518 2.04823 R14 4.56467 -0.00171 0.00000 -0.06802 -0.06696 4.49771 R15 2.04569 -0.00020 0.00000 -0.00091 -0.00091 2.04478 R16 2.05669 -0.00033 0.00000 -0.00167 -0.00167 2.05502 R17 4.42134 0.00117 0.00000 0.07542 0.07528 4.49662 R18 2.04790 -0.00014 0.00000 -0.00346 -0.00346 2.04444 R19 2.68942 0.00030 0.00000 0.00090 0.00090 2.69032 R20 2.69234 -0.00006 0.00000 -0.00889 -0.00889 2.68346 A1 2.05781 -0.00055 0.00000 -0.00055 -0.00019 2.05762 A2 2.08348 0.00098 0.00000 -0.00014 -0.00198 2.08151 A3 2.12395 -0.00031 0.00000 -0.00494 -0.00390 2.12005 A4 2.05949 -0.00070 0.00000 0.00445 0.00445 2.06394 A5 2.08123 0.00050 0.00000 -0.01477 -0.01630 2.06492 A6 2.12576 0.00028 0.00000 0.01488 0.01612 2.14189 A7 2.11985 -0.00004 0.00000 -0.00455 -0.00487 2.11498 A8 2.04995 0.00024 0.00000 -0.00508 -0.00491 2.04504 A9 2.11326 -0.00020 0.00000 0.00958 0.00974 2.12300 A10 2.10393 0.00073 0.00000 0.00225 0.00219 2.10612 A11 2.11770 -0.00064 0.00000 0.00441 0.00442 2.12212 A12 2.06152 -0.00009 0.00000 -0.00660 -0.00659 2.05494 A13 2.10428 0.00063 0.00000 0.00248 0.00238 2.10666 A14 2.06138 -0.00003 0.00000 -0.00688 -0.00683 2.05455 A15 2.11750 -0.00059 0.00000 0.00438 0.00442 2.12193 A16 2.12029 -0.00006 0.00000 -0.00284 -0.00329 2.11700 A17 2.04944 0.00028 0.00000 -0.00467 -0.00449 2.04495 A18 2.11329 -0.00022 0.00000 0.00777 0.00795 2.12123 A19 2.15395 0.00045 0.00000 -0.01431 -0.01480 2.13915 A20 1.58593 -0.00020 0.00000 -0.00230 -0.00214 1.58379 A21 2.13173 -0.00044 0.00000 -0.00054 -0.00051 2.13121 A22 1.44153 -0.00009 0.00000 0.02677 0.02751 1.46904 A23 1.95039 0.00017 0.00000 0.01757 0.01798 1.96837 A24 1.97752 -0.00008 0.00000 -0.03500 -0.03578 1.94174 A25 2.15322 -0.00003 0.00000 0.00809 0.00884 2.16206 A26 1.61289 -0.00116 0.00000 -0.04545 -0.04567 1.56722 A27 2.12139 0.00049 0.00000 0.03109 0.03108 2.15246 A28 1.44190 0.00131 0.00000 0.06187 0.06187 1.50378 A29 1.94973 -0.00034 0.00000 -0.04639 -0.04696 1.90277 A30 1.98244 -0.00037 0.00000 0.00788 0.00871 1.99115 A31 1.26840 -0.00099 0.00000 -0.02016 -0.02246 1.24594 A32 1.96250 0.00032 0.00000 -0.15465 -0.15792 1.80459 A33 1.89295 0.00037 0.00000 0.13067 0.12926 2.02221 A34 1.96490 0.00037 0.00000 -0.08992 -0.09610 1.86881 A35 1.87191 0.00042 0.00000 0.08275 0.08136 1.95327 A36 2.25570 -0.00061 0.00000 0.03047 0.03488 2.29058 D1 0.00352 -0.00030 0.00000 -0.00600 -0.00625 -0.00273 D2 -2.94629 -0.00079 0.00000 -0.03359 -0.03388 -2.98017 D3 2.94622 0.00032 0.00000 -0.03739 -0.03749 2.90873 D4 -0.00359 -0.00018 0.00000 -0.06498 -0.06512 -0.06872 D5 -0.03160 0.00045 0.00000 0.02711 0.02728 -0.00433 D6 3.12970 0.00031 0.00000 0.01238 0.01244 -3.14105 D7 -2.96943 -0.00033 0.00000 0.05868 0.05900 -2.91042 D8 0.19187 -0.00047 0.00000 0.04395 0.04416 0.23604 D9 0.64377 -0.00124 0.00000 0.01964 0.01934 0.66311 D10 -0.78206 -0.00097 0.00000 -0.01213 -0.01315 -0.79521 D11 -2.84982 -0.00056 0.00000 0.03291 0.03249 -2.81732 D12 -2.70451 -0.00063 0.00000 -0.01243 -0.01261 -2.71712 D13 2.15285 -0.00035 0.00000 -0.04421 -0.04510 2.10774 D14 0.08509 0.00005 0.00000 0.00083 0.00054 0.08563 D15 0.02556 -0.00005 0.00000 -0.02299 -0.02284 0.00272 D16 -3.13252 -0.00010 0.00000 -0.02552 -0.02552 3.12514 D17 2.97020 0.00049 0.00000 0.00187 0.00227 2.97246 D18 -0.18789 0.00043 0.00000 -0.00066 -0.00041 -0.18830 D19 -0.62388 -0.00028 0.00000 0.01706 0.01721 -0.60667 D20 0.82027 0.00054 0.00000 0.06093 0.06069 0.88096 D21 2.90978 -0.00058 0.00000 0.04988 0.04954 2.95932 D22 2.71705 -0.00068 0.00000 -0.01026 -0.01019 2.70686 D23 -2.12199 0.00013 0.00000 0.03360 0.03330 -2.08869 D24 -0.03247 -0.00099 0.00000 0.02256 0.02214 -0.01033 D25 -0.02750 0.00021 0.00000 0.03153 0.03153 0.00402 D26 3.12186 0.00003 0.00000 0.02297 0.02285 -3.13848 D27 3.13118 0.00026 0.00000 0.03429 0.03447 -3.11754 D28 -0.00264 0.00008 0.00000 0.02573 0.02579 0.02315 D29 -0.00115 -0.00008 0.00000 -0.00999 -0.01012 -0.01127 D30 -3.13573 -0.00015 0.00000 -0.00640 -0.00646 3.14100 D31 3.13292 0.00009 0.00000 -0.00165 -0.00172 3.13119 D32 -0.00166 0.00002 0.00000 0.00194 0.00194 0.00028 D33 0.03114 -0.00026 0.00000 -0.01984 -0.01989 0.01125 D34 -3.13088 -0.00011 0.00000 -0.00472 -0.00454 -3.13542 D35 -3.11770 -0.00018 0.00000 -0.02360 -0.02374 -3.14143 D36 0.00347 -0.00002 0.00000 -0.00848 -0.00839 -0.00492 D37 0.88911 0.00012 0.00000 0.02658 0.02742 0.91653 D38 -0.99303 0.00011 0.00000 0.10204 0.09816 -0.89487 D39 2.68522 0.00022 0.00000 0.07884 0.08005 2.76527 D40 -1.26811 -0.00036 0.00000 0.04253 0.04369 -1.22442 D41 3.13293 -0.00037 0.00000 0.11799 0.11444 -3.03582 D42 0.52799 -0.00027 0.00000 0.09478 0.09633 0.62432 D43 3.08579 -0.00051 0.00000 0.01317 0.01467 3.10046 D44 1.20365 -0.00052 0.00000 0.08863 0.08542 1.28906 D45 -1.40129 -0.00042 0.00000 0.06543 0.06730 -1.33398 D46 -0.89210 0.00025 0.00000 -0.05190 -0.05286 -0.94496 D47 0.98693 0.00020 0.00000 -0.21134 -0.20823 0.77871 D48 -2.71599 0.00019 0.00000 -0.16747 -0.16876 -2.88475 D49 1.26068 0.00033 0.00000 -0.04010 -0.04177 1.21891 D50 3.13971 0.00028 0.00000 -0.19954 -0.19714 2.94257 D51 -0.56321 0.00027 0.00000 -0.15567 -0.15767 -0.72089 D52 -3.09367 0.00049 0.00000 -0.06469 -0.06585 3.12366 D53 -1.21464 0.00044 0.00000 -0.22413 -0.22122 -1.43586 D54 1.36562 0.00043 0.00000 -0.18027 -0.18175 1.18387 Item Value Threshold Converged? Maximum Force 0.011492 0.000450 NO RMS Force 0.001846 0.000300 NO Maximum Displacement 0.549361 0.001800 NO RMS Displacement 0.089941 0.001200 NO Predicted change in Energy=-1.701230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793248 0.735150 -0.429865 2 6 0 -0.773171 -0.716685 -0.437950 3 6 0 -1.941821 -1.427517 0.075987 4 6 0 -3.013171 -0.760565 0.543044 5 6 0 -3.039172 0.693502 0.544424 6 6 0 -1.987379 1.400014 0.090721 7 6 0 0.377665 1.424934 -0.642310 8 6 0 0.407366 -1.350152 -0.740585 9 1 0 -1.914377 -2.516741 0.047056 10 1 0 -3.887008 -1.283857 0.930464 11 1 0 -3.931170 1.184076 0.933111 12 1 0 -1.990003 2.490119 0.090787 13 1 0 1.127717 1.096345 -1.352406 14 1 0 1.132842 -0.970560 -1.456253 15 16 0 1.531375 -0.006192 0.869520 16 8 0 0.715226 0.019334 2.035732 17 8 0 2.941855 -0.062488 0.715091 18 1 0 0.491766 2.464116 -0.363178 19 1 0 0.561131 -2.413398 -0.612893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451996 0.000000 3 C 2.500447 1.461218 0.000000 4 C 2.848117 2.445787 1.345643 0.000000 5 C 2.448499 2.844020 2.433585 1.454301 0.000000 6 C 1.462532 2.496839 2.827936 2.434122 1.345836 7 C 1.375490 2.439819 3.745991 4.204669 3.690271 8 C 2.426212 1.373512 2.488264 3.700728 4.207897 9 H 3.472632 2.185814 1.089954 2.130142 3.437761 10 H 3.936779 3.448220 2.129441 1.089734 2.185818 11 H 3.450477 3.932640 3.393020 2.185522 1.089679 12 H 2.187057 3.470423 3.917960 3.437784 2.129407 13 H 2.161401 2.781490 4.222826 4.918110 4.596000 14 H 2.769972 2.175840 3.465563 4.607679 4.917064 15 S 2.764392 2.743212 3.835746 4.618285 4.635208 16 O 2.977760 2.979287 3.604702 4.091125 4.095608 17 O 3.987248 3.944476 5.110973 5.998270 6.031030 18 H 2.155234 3.423909 4.610859 4.848133 4.052942 19 H 3.432374 2.165595 2.776920 4.104105 4.894322 6 7 8 9 10 6 C 0.000000 7 C 2.476163 0.000000 8 C 3.740225 2.776985 0.000000 9 H 3.917678 4.611451 2.715106 0.000000 10 H 3.393659 5.291371 4.608519 2.488310 0.000000 11 H 2.129454 4.594129 5.295891 4.306807 2.468329 12 H 1.090108 2.697758 4.602851 5.007622 4.306574 13 H 3.446542 1.083876 2.622705 4.926177 6.002027 14 H 4.212900 2.640301 1.087468 3.733116 5.567178 15 S 3.868536 2.380085 2.379509 4.341947 5.567317 16 O 3.604639 3.043283 3.110982 4.159486 4.909225 17 O 5.179391 3.260374 3.193854 5.482026 6.940569 18 H 2.735781 1.082050 3.833823 5.546779 5.907155 19 H 4.640267 3.842827 1.081869 2.564050 4.841875 11 12 13 14 15 11 H 0.000000 12 H 2.486642 0.000000 13 H 5.551903 3.707505 0.000000 14 H 5.999645 4.911394 2.069519 0.000000 15 S 5.591080 4.386125 2.513063 2.549128 0.000000 16 O 4.915424 4.147994 3.579048 3.653526 1.423657 17 O 6.988556 5.588271 2.984717 2.968477 1.420025 18 H 4.783433 2.523081 1.803831 3.660983 2.950043 19 H 5.959254 5.572066 3.631280 1.766321 2.988906 16 17 18 19 16 O 0.000000 17 O 2.590108 0.000000 18 H 3.432443 3.680941 0.000000 19 H 3.599603 3.599745 4.884395 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642999 0.717651 -0.715042 2 6 0 -0.620396 -0.733805 -0.682519 3 6 0 -1.735164 -1.428818 -0.042671 4 6 0 -2.760541 -0.748050 0.501308 5 6 0 -2.789665 0.705444 0.462592 6 6 0 -1.785707 1.397948 -0.106424 7 6 0 0.501807 1.400459 -1.054401 8 6 0 0.528754 -1.376326 -1.073871 9 1 0 -1.707981 -2.518432 -0.042169 10 1 0 -3.593820 -1.259424 0.982622 11 1 0 -3.643254 1.207543 0.917216 12 1 0 -1.790833 2.487588 -0.137966 13 1 0 1.184110 1.050911 -1.820602 14 1 0 1.184436 -1.018152 -1.864047 15 16 0 1.793011 0.013805 0.386010 16 8 0 1.087554 0.073813 1.621133 17 8 0 3.183429 -0.047540 0.104148 18 1 0 0.638702 2.447331 -0.817434 19 1 0 0.696071 -2.435433 -0.929861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132310 0.7253237 0.6785246 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 339.7096010293 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999541 0.028241 0.010914 0.001296 Ang= 3.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.707215456936E-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 0.000190683 0.011078419 0.005615438 2 6 0.001903099 -0.008738369 -0.004691865 3 6 0.009423382 -0.004389570 -0.004623638 4 6 -0.007966738 0.006258221 0.002797110 5 6 -0.007140308 -0.006323275 0.003895294 6 6 0.008390741 0.004344478 -0.003908248 7 6 -0.002711361 0.000729462 -0.002854188 8 6 -0.001935372 -0.005401795 -0.005353616 9 1 0.000921156 -0.000029771 0.000489702 10 1 -0.000510694 0.000502000 -0.000009172 11 1 -0.000524863 -0.000520967 -0.000099783 12 1 0.000522833 0.000019661 -0.000289416 13 1 0.002046527 0.001003346 0.000185690 14 1 0.000426064 0.002129084 0.002333915 15 16 -0.005463053 -0.000281980 -0.001748564 16 8 0.004992501 -0.000824120 0.005117250 17 8 0.000702520 0.000328562 0.000315113 18 1 -0.001191620 0.000384991 -0.001029677 19 1 -0.002075498 -0.000268375 0.003858653 ------------------------------------------------------------------- Cartesian Forces: Max 0.011078419 RMS 0.003995148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010343109 RMS 0.002047916 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 --- -0.06858 0.00387 0.00512 0.00991 0.01116 Eigenvalues --- 0.01227 0.01382 0.01663 0.01772 0.02222 Eigenvalues --- 0.02347 0.02643 0.02720 0.02803 0.02946 Eigenvalues --- 0.03052 0.03579 0.03686 0.04028 0.04540 Eigenvalues --- 0.04700 0.05076 0.05125 0.06443 0.10048 Eigenvalues --- 0.10150 0.10497 0.10905 0.11428 0.11556 Eigenvalues --- 0.14909 0.15302 0.15988 0.25688 0.25736 Eigenvalues --- 0.26164 0.26314 0.26977 0.27024 0.27680 Eigenvalues --- 0.28119 0.31977 0.37373 0.40245 0.47271 Eigenvalues --- 0.50046 0.51332 0.51897 0.53402 0.54348 Eigenvalues --- 0.71398 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 0.62394 0.57433 -0.20366 -0.18709 -0.18439 D22 D19 A22 D23 D20 1 0.16013 0.15593 -0.11191 0.10543 0.10123 RFO step: Lambda0=9.423683795D-05 Lambda=-4.80742338D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06647979 RMS(Int)= 0.00407016 Iteration 2 RMS(Cart)= 0.00394625 RMS(Int)= 0.00083140 Iteration 3 RMS(Cart)= 0.00000721 RMS(Int)= 0.00083137 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74387 0.00945 0.00000 0.01782 0.01712 2.76100 R2 2.76379 -0.00163 0.00000 -0.01164 -0.01167 2.75212 R3 2.59930 -0.00132 0.00000 -0.00085 -0.00105 2.59825 R4 2.76130 -0.00231 0.00000 -0.01022 -0.01031 2.75100 R5 2.59556 -0.00309 0.00000 0.00454 0.00419 2.59975 R6 2.54290 0.01034 0.00000 0.01850 0.01853 2.56143 R7 2.05971 0.00004 0.00000 -0.00022 -0.00022 2.05950 R8 2.74823 -0.00155 0.00000 -0.01267 -0.01255 2.73568 R9 2.05930 0.00017 0.00000 -0.00032 -0.00032 2.05898 R10 2.54326 0.01001 0.00000 0.01768 0.01777 2.56103 R11 2.05920 0.00016 0.00000 -0.00023 -0.00023 2.05897 R12 2.06001 0.00002 0.00000 -0.00045 -0.00045 2.05955 R13 2.04823 0.00099 0.00000 0.00358 0.00358 2.05181 R14 4.49771 0.00338 0.00000 -0.01045 -0.01004 4.48767 R15 2.04478 -0.00002 0.00000 0.00164 0.00164 2.04642 R16 2.05502 -0.00051 0.00000 -0.00112 -0.00112 2.05389 R17 4.49662 0.00200 0.00000 -0.01876 -0.01850 4.47812 R18 2.04444 0.00042 0.00000 0.00105 0.00105 2.04549 R19 2.69032 0.00132 0.00000 0.00156 0.00156 2.69189 R20 2.68346 0.00065 0.00000 0.00819 0.00819 2.69164 A1 2.05762 0.00027 0.00000 0.00132 0.00135 2.05897 A2 2.08151 -0.00102 0.00000 0.00504 0.00375 2.08526 A3 2.12005 0.00095 0.00000 0.00202 0.00256 2.12261 A4 2.06394 0.00017 0.00000 -0.00384 -0.00355 2.06038 A5 2.06492 0.00102 0.00000 0.01842 0.01716 2.08208 A6 2.14189 -0.00127 0.00000 -0.01702 -0.01615 2.12574 A7 2.11498 -0.00015 0.00000 0.00304 0.00278 2.11776 A8 2.04504 -0.00059 0.00000 -0.00012 0.00001 2.04505 A9 2.12300 0.00074 0.00000 -0.00288 -0.00275 2.12025 A10 2.10612 0.00004 0.00000 -0.00069 -0.00075 2.10538 A11 2.12212 0.00067 0.00000 0.00007 0.00010 2.12222 A12 2.05494 -0.00070 0.00000 0.00062 0.00065 2.05559 A13 2.10666 -0.00010 0.00000 -0.00128 -0.00128 2.10538 A14 2.05455 -0.00063 0.00000 0.00096 0.00095 2.05550 A15 2.12193 0.00074 0.00000 0.00038 0.00037 2.12230 A16 2.11700 -0.00023 0.00000 0.00142 0.00127 2.11826 A17 2.04495 -0.00050 0.00000 -0.00007 0.00000 2.04494 A18 2.12123 0.00073 0.00000 -0.00140 -0.00134 2.11989 A19 2.13915 0.00036 0.00000 0.01443 0.01423 2.15338 A20 1.58379 -0.00041 0.00000 0.00110 0.00147 1.58526 A21 2.13121 -0.00001 0.00000 -0.00516 -0.00523 2.12598 A22 1.46904 -0.00023 0.00000 -0.01498 -0.01481 1.45423 A23 1.96837 -0.00048 0.00000 -0.01264 -0.01245 1.95592 A24 1.94174 0.00116 0.00000 0.02752 0.02719 1.96893 A25 2.16206 -0.00129 0.00000 -0.01127 -0.01139 2.15067 A26 1.56722 -0.00002 0.00000 0.01650 0.01621 1.58343 A27 2.15246 0.00008 0.00000 -0.01802 -0.01786 2.13461 A28 1.50378 -0.00203 0.00000 -0.04300 -0.04277 1.46101 A29 1.90277 0.00197 0.00000 0.04333 0.04283 1.94560 A30 1.99115 -0.00033 0.00000 -0.01512 -0.01522 1.97593 A31 1.24594 0.00113 0.00000 0.02362 0.02221 1.26815 A32 1.80459 0.00337 0.00000 0.12458 0.12161 1.92620 A33 2.02221 -0.00084 0.00000 -0.08952 -0.09001 1.93219 A34 1.86881 0.00319 0.00000 0.09285 0.08885 1.95766 A35 1.95327 -0.00080 0.00000 -0.06170 -0.06220 1.89107 A36 2.29058 -0.00342 0.00000 -0.04653 -0.04368 2.24689 D1 -0.00273 -0.00031 0.00000 -0.00236 -0.00236 -0.00509 D2 -2.98017 0.00031 0.00000 0.01525 0.01523 -2.96494 D3 2.90873 0.00079 0.00000 0.03741 0.03767 2.94640 D4 -0.06872 0.00141 0.00000 0.05503 0.05526 -0.01345 D5 -0.00433 0.00013 0.00000 -0.00904 -0.00903 -0.01336 D6 -3.14105 0.00034 0.00000 0.00002 0.00001 -3.14104 D7 -2.91042 -0.00071 0.00000 -0.05016 -0.05013 -2.96055 D8 0.23604 -0.00051 0.00000 -0.04110 -0.04109 0.19495 D9 0.66311 -0.00085 0.00000 -0.02541 -0.02555 0.63756 D10 -0.79521 -0.00029 0.00000 -0.00747 -0.00790 -0.80311 D11 -2.81732 -0.00141 0.00000 -0.04025 -0.04049 -2.85782 D12 -2.71712 0.00018 0.00000 0.01576 0.01583 -2.70129 D13 2.10774 0.00075 0.00000 0.03370 0.03348 2.14122 D14 0.08563 -0.00038 0.00000 0.00092 0.00089 0.08652 D15 0.00272 0.00043 0.00000 0.01669 0.01665 0.01937 D16 3.12514 0.00055 0.00000 0.01934 0.01929 -3.13876 D17 2.97246 0.00002 0.00000 0.00185 0.00196 2.97443 D18 -0.18830 0.00013 0.00000 0.00450 0.00459 -0.18370 D19 -0.60667 0.00113 0.00000 -0.01926 -0.01905 -0.62572 D20 0.88096 -0.00125 0.00000 -0.05931 -0.05891 0.82205 D21 2.95932 -0.00164 0.00000 -0.07235 -0.07226 2.88706 D22 2.70686 0.00163 0.00000 -0.00233 -0.00219 2.70467 D23 -2.08869 -0.00075 0.00000 -0.04238 -0.04206 -2.13075 D24 -0.01033 -0.00115 0.00000 -0.05542 -0.05541 -0.06574 D25 0.00402 -0.00034 0.00000 -0.01948 -0.01948 -0.01546 D26 -3.13848 -0.00022 0.00000 -0.01459 -0.01461 3.13010 D27 -3.11754 -0.00045 0.00000 -0.02229 -0.02226 -3.13980 D28 0.02315 -0.00033 0.00000 -0.01740 -0.01739 0.00576 D29 -0.01127 0.00015 0.00000 0.00769 0.00766 -0.00361 D30 3.14100 -0.00010 0.00000 0.00217 0.00214 -3.14005 D31 3.13119 0.00003 0.00000 0.00298 0.00297 3.13417 D32 0.00028 -0.00022 0.00000 -0.00253 -0.00254 -0.00227 D33 0.01125 -0.00004 0.00000 0.00691 0.00687 0.01813 D34 -3.13542 -0.00026 0.00000 -0.00255 -0.00255 -3.13798 D35 -3.14143 0.00022 0.00000 0.01264 0.01261 -3.12883 D36 -0.00492 0.00000 0.00000 0.00318 0.00318 -0.00174 D37 0.91653 0.00029 0.00000 -0.01661 -0.01590 0.90063 D38 -0.89487 -0.00232 0.00000 -0.08366 -0.08598 -0.98085 D39 2.76527 0.00002 0.00000 -0.05780 -0.05708 2.70819 D40 -1.22442 -0.00013 0.00000 -0.03176 -0.03087 -1.25529 D41 -3.03582 -0.00274 0.00000 -0.09880 -0.10095 -3.13677 D42 0.62432 -0.00040 0.00000 -0.07295 -0.07205 0.55227 D43 3.10046 0.00041 0.00000 -0.01385 -0.01279 3.08767 D44 1.28906 -0.00220 0.00000 -0.08089 -0.08287 1.20619 D45 -1.33398 0.00014 0.00000 -0.05504 -0.05397 -1.38795 D46 -0.94496 0.00043 0.00000 0.03989 0.03927 -0.90569 D47 0.77871 0.00344 0.00000 0.15412 0.15608 0.93478 D48 -2.88475 0.00085 0.00000 0.11832 0.11749 -2.76726 D49 1.21891 -0.00077 0.00000 0.02934 0.02843 1.24733 D50 2.94257 0.00225 0.00000 0.14356 0.14523 3.08781 D51 -0.72089 -0.00035 0.00000 0.10777 0.10665 -0.61424 D52 3.12366 0.00046 0.00000 0.05633 0.05575 -3.10377 D53 -1.43586 0.00347 0.00000 0.17056 0.17256 -1.26330 D54 1.18387 0.00088 0.00000 0.13476 0.13397 1.31784 Item Value Threshold Converged? Maximum Force 0.010343 0.000450 NO RMS Force 0.002048 0.000300 NO Maximum Displacement 0.414422 0.001800 NO RMS Displacement 0.066855 0.001200 NO Predicted change in Energy=-2.918116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794320 0.741889 -0.397571 2 6 0 -0.778290 -0.718753 -0.428494 3 6 0 -1.956103 -1.426639 0.052030 4 6 0 -3.048519 -0.757825 0.495385 5 6 0 -3.067097 0.689486 0.521187 6 6 0 -1.991023 1.401326 0.106433 7 6 0 0.371129 1.436171 -0.621504 8 6 0 0.401423 -1.373444 -0.697351 9 1 0 -1.927672 -2.515772 0.025065 10 1 0 -3.936227 -1.283354 0.846019 11 1 0 -3.968687 1.179170 0.887907 12 1 0 -1.989053 2.491064 0.123189 13 1 0 1.128161 1.119127 -1.332334 14 1 0 1.144228 -0.999059 -1.396903 15 16 0 1.551624 -0.001217 0.854940 16 8 0 0.934529 -0.008196 2.138803 17 8 0 2.938838 -0.025028 0.532662 18 1 0 0.471911 2.482000 -0.359221 19 1 0 0.531571 -2.431511 -0.509741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461058 0.000000 3 C 2.500879 1.455764 0.000000 4 C 2.850951 2.451330 1.355451 0.000000 5 C 2.452015 2.850205 2.435652 1.447660 0.000000 6 C 1.456357 2.500321 2.828704 2.435470 1.355238 7 C 1.374935 2.449922 3.750379 4.213674 3.699281 8 C 2.448327 1.375728 2.474335 3.701852 4.215584 9 H 3.474977 2.180842 1.089838 2.137259 3.437747 10 H 3.939505 3.451916 2.138186 1.089564 2.180137 11 H 3.452575 3.938738 3.396972 2.180076 1.089559 12 H 2.181328 3.474655 3.918488 3.437481 2.136882 13 H 2.170720 2.798086 4.232030 4.930331 4.606552 14 H 2.790615 2.170820 3.448809 4.606308 4.926003 15 S 2.761240 2.755098 3.870484 4.675794 4.681992 16 O 3.159864 3.166962 3.836971 4.373492 4.372236 17 O 3.923005 3.901553 5.114290 6.032149 6.048299 18 H 2.152394 3.436950 4.619723 4.860066 4.063595 19 H 3.441081 2.157748 2.741145 4.077811 4.873792 6 7 8 9 10 6 C 0.000000 7 C 2.472018 0.000000 8 C 3.750896 2.810802 0.000000 9 H 3.918456 4.617401 2.692858 0.000000 10 H 3.396808 5.301203 4.604923 2.495419 0.000000 11 H 2.138038 4.601997 5.303465 4.308461 2.463093 12 H 1.089869 2.690321 4.617584 5.008174 4.308155 13 H 3.446592 1.085768 2.672876 4.938942 6.013748 14 H 4.225123 2.670069 1.086874 3.709310 5.560804 15 S 3.883007 2.374772 2.369721 4.372320 5.635642 16 O 3.830944 3.165898 3.192471 4.352931 5.198228 17 O 5.149727 3.171802 3.125641 5.490389 6.996291 18 H 2.729604 1.082917 3.870885 5.557284 5.921332 19 H 4.629665 3.872622 1.082424 2.518132 4.808073 11 12 13 14 15 11 H 0.000000 12 H 2.494957 0.000000 13 H 5.559760 3.703752 0.000000 14 H 6.008904 4.930425 2.119231 0.000000 15 S 5.645196 4.391278 2.493725 2.496489 0.000000 16 O 5.197701 4.342388 3.654743 3.677907 1.424485 17 O 7.020697 5.548198 2.840045 2.809374 1.424357 18 H 4.792870 2.507817 1.798620 3.694126 2.967547 19 H 5.936561 5.566497 3.693185 1.792854 2.968029 16 17 18 19 16 O 0.000000 17 O 2.568507 0.000000 18 H 3.557417 3.628550 0.000000 19 H 3.612424 3.559874 4.916179 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653035 0.726251 -0.674468 2 6 0 -0.643194 -0.734719 -0.661860 3 6 0 -1.772424 -1.421694 -0.051815 4 6 0 -2.817071 -0.734185 0.470957 5 6 0 -2.829958 0.713318 0.453902 6 6 0 -1.795856 1.406759 -0.081302 7 6 0 0.487870 1.407488 -1.027592 8 6 0 0.504730 -1.403252 -1.019576 9 1 0 -1.749045 -2.511274 -0.047843 10 1 0 -3.669224 -1.244307 0.919021 11 1 0 -3.692185 1.218484 0.888077 12 1 0 -1.789921 2.496479 -0.098295 13 1 0 1.174349 1.065157 -1.795999 14 1 0 1.179627 -1.054068 -1.796674 15 16 0 1.798191 0.009655 0.375498 16 8 0 1.303949 0.044818 1.711030 17 8 0 3.149097 -0.030974 -0.074162 18 1 0 0.615066 2.460279 -0.808137 19 1 0 0.649529 -2.455777 -0.812533 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0002427 0.7100212 0.6640422 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 338.3081210829 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.001319 -0.007990 0.001853 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430923806363E-02 A.U. after 17 cycles NFock= 16 Conv=0.91D-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 0.001075793 0.000784095 0.000766263 2 6 0.002230781 -0.001178423 -0.000815434 3 6 -0.000767087 -0.000141003 -0.000020071 4 6 0.000309771 -0.000603287 -0.000228874 5 6 0.000211959 0.000490709 0.000003851 6 6 -0.000561799 0.000132730 0.000115093 7 6 -0.000613123 -0.000715877 -0.000822823 8 6 -0.001543352 0.001090358 -0.001229518 9 1 0.000066327 0.000010088 0.000200879 10 1 -0.000028034 -0.000008064 -0.000089540 11 1 -0.000025118 0.000009184 -0.000075734 12 1 0.000030063 -0.000013657 0.000078850 13 1 0.000627647 0.000577582 0.000157747 14 1 0.000516986 -0.000389901 0.000459680 15 16 -0.000925370 -0.000229380 0.000350622 16 8 0.000955872 -0.000248701 0.000793511 17 8 0.000036491 0.000371209 -0.000573482 18 1 -0.000626257 0.000053025 -0.000030063 19 1 -0.000971550 0.000009314 0.000959043 ------------------------------------------------------------------- Cartesian Forces: Max 0.002230781 RMS 0.000657023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002086707 RMS 0.000330811 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06735 0.00396 0.00508 0.01029 0.01119 Eigenvalues --- 0.01229 0.01357 0.01655 0.01789 0.02222 Eigenvalues --- 0.02346 0.02641 0.02723 0.02816 0.02949 Eigenvalues --- 0.03064 0.03589 0.03685 0.04036 0.04544 Eigenvalues --- 0.04742 0.05087 0.05129 0.06372 0.10113 Eigenvalues --- 0.10216 0.10484 0.10905 0.11431 0.11569 Eigenvalues --- 0.14942 0.15319 0.16034 0.25688 0.25740 Eigenvalues --- 0.26169 0.26325 0.26989 0.27041 0.27688 Eigenvalues --- 0.28119 0.32584 0.37610 0.40378 0.47532 Eigenvalues --- 0.50047 0.51339 0.51945 0.53430 0.54349 Eigenvalues --- 0.71746 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 0.61271 0.58970 -0.20335 -0.19019 -0.18379 D22 D19 A22 D23 D20 1 0.15735 0.15122 -0.11326 0.09866 0.09253 RFO step: Lambda0=9.023658319D-06 Lambda=-6.49720354D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04387084 RMS(Int)= 0.00135107 Iteration 2 RMS(Cart)= 0.00139904 RMS(Int)= 0.00015792 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00015792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76100 0.00058 0.00000 -0.00555 -0.00571 2.75529 R2 2.75212 0.00038 0.00000 0.00491 0.00488 2.75700 R3 2.59825 -0.00070 0.00000 -0.00049 -0.00065 2.59760 R4 2.75100 0.00043 0.00000 0.00484 0.00484 2.75584 R5 2.59975 -0.00209 0.00000 -0.00566 -0.00564 2.59411 R6 2.56143 -0.00039 0.00000 -0.00459 -0.00457 2.55686 R7 2.05950 -0.00001 0.00000 0.00009 0.00009 2.05958 R8 2.73568 0.00048 0.00000 0.00248 0.00250 2.73818 R9 2.05898 0.00000 0.00000 -0.00001 -0.00001 2.05896 R10 2.56103 -0.00019 0.00000 -0.00360 -0.00360 2.55743 R11 2.05897 0.00000 0.00000 -0.00008 -0.00008 2.05889 R12 2.05955 -0.00001 0.00000 0.00006 0.00006 2.05962 R13 2.05181 0.00017 0.00000 -0.00019 -0.00019 2.05161 R14 4.48767 0.00037 0.00000 0.02674 0.02690 4.51457 R15 2.04642 -0.00001 0.00000 0.00169 0.00169 2.04810 R16 2.05389 -0.00008 0.00000 -0.00083 -0.00083 2.05307 R17 4.47812 0.00028 0.00000 -0.02921 -0.02920 4.44892 R18 2.04549 0.00004 0.00000 0.00492 0.00492 2.05041 R19 2.69189 0.00030 0.00000 -0.00186 -0.00186 2.69003 R20 2.69164 0.00016 0.00000 0.00234 0.00234 2.69399 A1 2.05897 -0.00008 0.00000 -0.00148 -0.00140 2.05757 A2 2.08526 -0.00007 0.00000 0.00983 0.00954 2.09480 A3 2.12261 0.00019 0.00000 -0.00811 -0.00793 2.11468 A4 2.06038 -0.00005 0.00000 -0.00007 -0.00012 2.06026 A5 2.08208 0.00015 0.00000 0.00425 0.00411 2.08619 A6 2.12574 -0.00009 0.00000 -0.00429 -0.00411 2.12163 A7 2.11776 -0.00002 0.00000 0.00121 0.00118 2.11894 A8 2.04505 0.00003 0.00000 -0.00081 -0.00079 2.04426 A9 2.12025 0.00000 0.00000 -0.00043 -0.00041 2.11984 A10 2.10538 0.00010 0.00000 -0.00088 -0.00089 2.10449 A11 2.12222 -0.00006 0.00000 0.00065 0.00065 2.12287 A12 2.05559 -0.00004 0.00000 0.00023 0.00023 2.05582 A13 2.10538 0.00010 0.00000 -0.00052 -0.00056 2.10482 A14 2.05550 -0.00004 0.00000 0.00017 0.00019 2.05569 A15 2.12230 -0.00006 0.00000 0.00034 0.00036 2.12266 A16 2.11826 -0.00006 0.00000 0.00140 0.00131 2.11957 A17 2.04494 0.00003 0.00000 -0.00088 -0.00085 2.04410 A18 2.11989 0.00003 0.00000 -0.00058 -0.00054 2.11936 A19 2.15338 0.00024 0.00000 0.01329 0.01325 2.16663 A20 1.58526 -0.00004 0.00000 0.00865 0.00834 1.59360 A21 2.12598 -0.00016 0.00000 -0.01014 -0.01016 2.11582 A22 1.45423 0.00001 0.00000 -0.02397 -0.02371 1.43051 A23 1.95592 -0.00012 0.00000 -0.00216 -0.00206 1.95386 A24 1.96893 0.00023 0.00000 0.01491 0.01508 1.98401 A25 2.15067 0.00022 0.00000 0.02779 0.02758 2.17825 A26 1.58343 0.00028 0.00000 0.02434 0.02420 1.60762 A27 2.13461 -0.00039 0.00000 -0.02610 -0.02610 2.10851 A28 1.46101 -0.00032 0.00000 0.00840 0.00778 1.46879 A29 1.94560 0.00025 0.00000 -0.00682 -0.00672 1.93888 A30 1.97593 -0.00011 0.00000 -0.01091 -0.01061 1.96532 A31 1.26815 -0.00027 0.00000 0.00682 0.00640 1.27455 A32 1.92620 0.00056 0.00000 0.06151 0.06160 1.98779 A33 1.93219 -0.00029 0.00000 -0.06372 -0.06377 1.86843 A34 1.95766 0.00032 0.00000 0.00936 0.00872 1.96638 A35 1.89107 0.00006 0.00000 -0.01750 -0.01763 1.87343 A36 2.24689 -0.00033 0.00000 0.00343 0.00386 2.25076 D1 -0.00509 -0.00002 0.00000 0.00398 0.00390 -0.00118 D2 -2.96494 -0.00008 0.00000 0.00515 0.00507 -2.95987 D3 2.94640 0.00026 0.00000 0.00438 0.00424 2.95064 D4 -0.01345 0.00020 0.00000 0.00555 0.00540 -0.00805 D5 -0.01336 -0.00002 0.00000 -0.01520 -0.01517 -0.02853 D6 -3.14104 0.00004 0.00000 -0.01027 -0.01028 3.13186 D7 -2.96055 -0.00027 0.00000 -0.01768 -0.01753 -2.97808 D8 0.19495 -0.00022 0.00000 -0.01275 -0.01264 0.18231 D9 0.63756 -0.00019 0.00000 0.00049 0.00044 0.63800 D10 -0.80311 -0.00017 0.00000 0.02447 0.02443 -0.77868 D11 -2.85782 -0.00037 0.00000 0.00353 0.00365 -2.85417 D12 -2.70129 0.00007 0.00000 0.00174 0.00161 -2.69969 D13 2.14122 0.00009 0.00000 0.02572 0.02560 2.16682 D14 0.08652 -0.00011 0.00000 0.00479 0.00482 0.09133 D15 0.01937 0.00006 0.00000 0.00953 0.00960 0.02897 D16 -3.13876 0.00007 0.00000 0.00793 0.00797 -3.13079 D17 2.97443 0.00015 0.00000 0.00928 0.00932 2.98375 D18 -0.18370 0.00016 0.00000 0.00769 0.00769 -0.17601 D19 -0.62572 0.00016 0.00000 -0.04217 -0.04245 -0.66817 D20 0.82205 -0.00006 0.00000 -0.01799 -0.01807 0.80398 D21 2.88706 -0.00013 0.00000 -0.02308 -0.02322 2.86383 D22 2.70467 0.00008 0.00000 -0.04146 -0.04172 2.66295 D23 -2.13075 -0.00013 0.00000 -0.01728 -0.01734 -2.14809 D24 -0.06574 -0.00021 0.00000 -0.02237 -0.02249 -0.08823 D25 -0.01546 -0.00007 0.00000 -0.01232 -0.01234 -0.02780 D26 3.13010 -0.00007 0.00000 -0.01160 -0.01163 3.11847 D27 -3.13980 -0.00007 0.00000 -0.01066 -0.01064 3.13275 D28 0.00576 -0.00008 0.00000 -0.00994 -0.00993 -0.00417 D29 -0.00361 0.00003 0.00000 0.00095 0.00092 -0.00269 D30 -3.14005 -0.00003 0.00000 0.00200 0.00201 -3.13804 D31 3.13417 0.00004 0.00000 0.00026 0.00024 3.13440 D32 -0.00227 -0.00002 0.00000 0.00131 0.00132 -0.00094 D33 0.01813 0.00001 0.00000 0.01305 0.01307 0.03120 D34 -3.13798 -0.00004 0.00000 0.00790 0.00797 -3.13000 D35 -3.12883 0.00007 0.00000 0.01196 0.01195 -3.11688 D36 -0.00174 0.00002 0.00000 0.00681 0.00684 0.00510 D37 0.90063 -0.00019 0.00000 -0.02826 -0.02815 0.87247 D38 -0.98085 -0.00033 0.00000 -0.02757 -0.02789 -1.00873 D39 2.70819 -0.00013 0.00000 -0.03060 -0.03047 2.67773 D40 -1.25529 -0.00043 0.00000 -0.04198 -0.04188 -1.29717 D41 -3.13677 -0.00058 0.00000 -0.04129 -0.04161 3.10481 D42 0.55227 -0.00038 0.00000 -0.04432 -0.04419 0.50808 D43 3.08767 -0.00031 0.00000 -0.03047 -0.03028 3.05738 D44 1.20619 -0.00046 0.00000 -0.02978 -0.03002 1.17618 D45 -1.38795 -0.00026 0.00000 -0.03281 -0.03260 -1.42055 D46 -0.90569 0.00000 0.00000 0.02640 0.02625 -0.87944 D47 0.93478 0.00046 0.00000 0.09440 0.09441 1.02919 D48 -2.76726 0.00039 0.00000 0.08939 0.08915 -2.67811 D49 1.24733 0.00020 0.00000 0.05091 0.05099 1.29832 D50 3.08781 0.00066 0.00000 0.11890 0.11914 -3.07623 D51 -0.61424 0.00059 0.00000 0.11390 0.11389 -0.50035 D52 -3.10377 0.00033 0.00000 0.04650 0.04641 -3.05736 D53 -1.26330 0.00079 0.00000 0.11449 0.11457 -1.14873 D54 1.31784 0.00073 0.00000 0.10948 0.10931 1.42716 Item Value Threshold Converged? Maximum Force 0.002087 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.241040 0.001800 NO RMS Displacement 0.043724 0.001200 NO Predicted change in Energy=-3.552772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796024 0.742939 -0.387840 2 6 0 -0.779037 -0.714743 -0.415004 3 6 0 -1.964577 -1.423095 0.053447 4 6 0 -3.065402 -0.756239 0.470808 5 6 0 -3.084282 0.692404 0.496031 6 6 0 -2.000286 1.402335 0.105577 7 6 0 0.364049 1.448397 -0.602457 8 6 0 0.399242 -1.373107 -0.665286 9 1 0 -1.931815 -2.512352 0.036352 10 1 0 -3.960736 -1.281768 0.801458 11 1 0 -3.993201 1.182467 0.843525 12 1 0 -1.995859 2.491972 0.129172 13 1 0 1.137592 1.150275 -1.303473 14 1 0 1.152495 -1.047351 -1.377209 15 16 0 1.583011 -0.009510 0.845300 16 8 0 1.062082 -0.075933 2.168394 17 8 0 2.942666 0.017513 0.417595 18 1 0 0.443109 2.495202 -0.333031 19 1 0 0.503399 -2.429972 -0.442860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458034 0.000000 3 C 2.500391 1.458326 0.000000 4 C 2.852172 2.452315 1.353035 0.000000 5 C 2.453550 2.850299 2.434123 1.448985 0.000000 6 C 1.458941 2.498894 2.826136 2.434606 1.353331 7 C 1.374591 2.453764 3.754754 4.215857 3.697187 8 C 2.446076 1.372743 2.471177 3.697971 4.213066 9 H 3.473741 2.182663 1.089883 2.134878 3.436560 10 H 3.940720 3.453188 2.136386 1.089557 2.181470 11 H 3.454184 3.938801 3.395363 2.181355 1.089517 12 H 2.183122 3.472723 3.915925 3.436788 2.134877 13 H 2.177884 2.818002 4.252872 4.944495 4.612167 14 H 2.825017 2.183411 3.450232 4.614171 4.948339 15 S 2.783275 2.768571 3.900081 4.722879 4.732684 16 O 3.264574 3.236007 3.930459 4.514503 4.536461 17 O 3.892657 3.883361 5.127279 6.057921 6.065125 18 H 2.146831 3.435711 4.615124 4.850534 4.047211 19 H 3.429125 2.141829 2.711278 4.046297 4.847907 6 7 8 9 10 6 C 0.000000 7 C 2.468504 0.000000 8 C 3.749004 2.822423 0.000000 9 H 3.915897 4.622402 2.687749 0.000000 10 H 3.395883 5.303635 4.600987 2.493240 0.000000 11 H 2.136498 4.598610 5.301040 4.307265 2.464808 12 H 1.089902 2.682069 4.615897 5.005595 4.307416 13 H 3.448947 1.085665 2.705531 4.962985 6.028144 14 H 4.259066 2.729588 1.086436 3.695585 5.562974 15 S 3.921799 2.389008 2.354267 4.390058 5.688030 16 O 3.977259 3.238588 3.186182 4.409666 5.343337 17 O 5.142749 3.120449 3.094424 5.505100 7.035087 18 H 2.712364 1.083809 3.882799 5.554485 5.911550 19 H 4.610401 3.884152 1.085028 2.483283 4.774432 11 12 13 14 15 11 H 0.000000 12 H 2.492886 0.000000 13 H 5.561985 3.697450 0.000000 14 H 6.031745 4.970727 2.198914 0.000000 15 S 5.702188 4.424766 2.482080 2.490383 0.000000 16 O 5.375383 4.483700 3.682818 3.677381 1.423502 17 O 7.045906 5.531290 2.739255 2.749540 1.425596 18 H 4.773721 2.482379 1.798025 3.760747 2.993564 19 H 5.909647 5.549689 3.736445 1.790523 2.946787 16 17 18 19 16 O 0.000000 17 O 2.571114 0.000000 18 H 3.640192 3.598635 0.000000 19 H 3.559814 3.560982 4.926768 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665908 0.753292 -0.628837 2 6 0 -0.653632 -0.704186 -0.667158 3 6 0 -1.791110 -1.414728 -0.094455 4 6 0 -2.847056 -0.749816 0.428587 5 6 0 -2.861412 0.698638 0.465094 6 6 0 -1.817724 1.410313 -0.020437 7 6 0 0.469981 1.459247 -0.946461 8 6 0 0.495085 -1.361796 -1.031057 9 1 0 -1.761656 -2.503870 -0.121781 10 1 0 -3.708245 -1.276843 0.838135 11 1 0 -3.733091 1.187078 0.899431 12 1 0 -1.809543 2.499763 0.009880 13 1 0 1.174051 1.165239 -1.718805 14 1 0 1.178828 -1.031851 -1.808215 15 16 0 1.817067 -0.009383 0.371055 16 8 0 1.422232 -0.084316 1.736650 17 8 0 3.130733 0.019429 -0.181915 18 1 0 0.575427 2.504145 -0.678674 19 1 0 0.618097 -2.420223 -0.826391 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0065880 0.6995003 0.6532156 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 337.6234837859 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 -0.021685 -0.004864 -0.000402 Ang= -2.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.408516799331E-02 A.U. after 18 cycles NFock= 17 Conv=0.24D-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 0.000836620 0.002700061 0.001435438 2 6 -0.000621655 0.000466711 0.000046224 3 6 0.001956648 -0.000786148 -0.000834406 4 6 -0.001543693 0.001164680 0.000456344 5 6 -0.001097399 -0.000907725 0.000524071 6 6 0.001204392 0.000648594 -0.000909397 7 6 -0.001124865 -0.000959234 -0.000320250 8 6 0.001254696 -0.003753258 -0.001171841 9 1 0.000111794 -0.000050115 -0.000021286 10 1 -0.000075838 0.000084966 0.000067669 11 1 -0.000062842 -0.000086450 0.000087101 12 1 0.000067940 0.000034145 -0.000069397 13 1 -0.000042966 0.000159762 0.000139192 14 1 -0.000383369 0.001240416 0.000772002 15 16 -0.000697370 0.000161788 -0.000772570 16 8 0.000341297 0.000151070 0.000176775 17 8 -0.000269544 -0.000037086 0.000300394 18 1 0.000010548 -0.000113788 -0.000111446 19 1 0.000135604 -0.000118389 0.000205383 ------------------------------------------------------------------- Cartesian Forces: Max 0.003753258 RMS 0.000917724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001999588 RMS 0.000436643 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06771 0.00452 0.00624 0.00932 0.01117 Eigenvalues --- 0.01218 0.01291 0.01601 0.01782 0.02169 Eigenvalues --- 0.02380 0.02638 0.02738 0.02899 0.02955 Eigenvalues --- 0.03078 0.03555 0.03971 0.04104 0.04453 Eigenvalues --- 0.04530 0.05076 0.05235 0.06345 0.10066 Eigenvalues --- 0.10396 0.10520 0.10905 0.11432 0.11603 Eigenvalues --- 0.14952 0.15316 0.16038 0.25700 0.25752 Eigenvalues --- 0.26174 0.26329 0.27004 0.27054 0.27691 Eigenvalues --- 0.28119 0.32981 0.37749 0.40798 0.47716 Eigenvalues --- 0.50048 0.51339 0.51962 0.53472 0.54346 Eigenvalues --- 0.71982 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 0.61435 0.59317 -0.20269 -0.18502 -0.18492 D22 D19 A22 D23 D20 1 0.15049 0.14471 -0.11495 0.09828 0.09250 RFO step: Lambda0=2.510387109D-06 Lambda=-1.89130070D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00965206 RMS(Int)= 0.00010227 Iteration 2 RMS(Cart)= 0.00009685 RMS(Int)= 0.00005473 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75529 0.00158 0.00000 0.00321 0.00322 2.75851 R2 2.75700 -0.00028 0.00000 -0.00317 -0.00317 2.75383 R3 2.59760 -0.00148 0.00000 -0.00250 -0.00251 2.59509 R4 2.75584 -0.00052 0.00000 -0.00269 -0.00268 2.75315 R5 2.59411 0.00146 0.00000 0.00528 0.00530 2.59941 R6 2.55686 0.00200 0.00000 0.00458 0.00458 2.56144 R7 2.05958 0.00005 0.00000 0.00011 0.00011 2.05969 R8 2.73818 -0.00025 0.00000 -0.00260 -0.00261 2.73558 R9 2.05896 0.00004 0.00000 -0.00006 -0.00006 2.05890 R10 2.55743 0.00147 0.00000 0.00359 0.00358 2.56101 R11 2.05889 0.00004 0.00000 0.00004 0.00004 2.05893 R12 2.05962 0.00003 0.00000 0.00002 0.00002 2.05964 R13 2.05161 -0.00016 0.00000 0.00019 0.00019 2.05180 R14 4.51457 -0.00014 0.00000 -0.02698 -0.02700 4.48757 R15 2.04810 -0.00014 0.00000 0.00028 0.00028 2.04838 R16 2.05307 -0.00040 0.00000 -0.00183 -0.00183 2.05124 R17 4.44892 -0.00001 0.00000 0.03468 0.03469 4.48361 R18 2.05041 0.00017 0.00000 -0.00267 -0.00267 2.04773 R19 2.69003 0.00003 0.00000 0.00037 0.00037 2.69040 R20 2.69399 -0.00035 0.00000 -0.00001 -0.00001 2.69397 A1 2.05757 0.00015 0.00000 0.00125 0.00125 2.05882 A2 2.09480 -0.00014 0.00000 -0.00258 -0.00262 2.09217 A3 2.11468 0.00003 0.00000 0.00335 0.00333 2.11801 A4 2.06026 -0.00006 0.00000 -0.00114 -0.00115 2.05912 A5 2.08619 0.00051 0.00000 0.00696 0.00699 2.09318 A6 2.12163 -0.00045 0.00000 -0.00582 -0.00584 2.11579 A7 2.11894 -0.00003 0.00000 0.00048 0.00049 2.11942 A8 2.04426 -0.00010 0.00000 -0.00021 -0.00022 2.04405 A9 2.11984 0.00013 0.00000 -0.00027 -0.00027 2.11957 A10 2.10449 0.00001 0.00000 -0.00002 -0.00002 2.10446 A11 2.12287 0.00012 0.00000 0.00036 0.00036 2.12323 A12 2.05582 -0.00013 0.00000 -0.00034 -0.00034 2.05548 A13 2.10482 -0.00005 0.00000 -0.00034 -0.00035 2.10447 A14 2.05569 -0.00009 0.00000 -0.00029 -0.00029 2.05540 A15 2.12266 0.00015 0.00000 0.00064 0.00064 2.12330 A16 2.11957 -0.00001 0.00000 -0.00006 -0.00006 2.11951 A17 2.04410 -0.00008 0.00000 -0.00031 -0.00031 2.04379 A18 2.11936 0.00010 0.00000 0.00039 0.00039 2.11975 A19 2.16663 0.00027 0.00000 0.00179 0.00177 2.16840 A20 1.59360 -0.00012 0.00000 0.00104 0.00096 1.59456 A21 2.11582 -0.00018 0.00000 -0.00021 -0.00020 2.11563 A22 1.43051 0.00003 0.00000 0.00731 0.00734 1.43785 A23 1.95386 -0.00007 0.00000 -0.00280 -0.00279 1.95107 A24 1.98401 0.00013 0.00000 -0.00417 -0.00414 1.97987 A25 2.17825 -0.00079 0.00000 -0.01688 -0.01722 2.16103 A26 1.60762 -0.00099 0.00000 -0.01268 -0.01272 1.59491 A27 2.10851 0.00067 0.00000 0.00880 0.00873 2.11724 A28 1.46879 -0.00028 0.00000 -0.02200 -0.02227 1.44652 A29 1.93888 0.00039 0.00000 0.01894 0.01888 1.95777 A30 1.96532 0.00038 0.00000 0.00083 0.00083 1.96615 A31 1.27455 0.00069 0.00000 0.00285 0.00280 1.27735 A32 1.98779 -0.00011 0.00000 -0.00078 -0.00081 1.98698 A33 1.86843 -0.00001 0.00000 -0.00029 -0.00027 1.86816 A34 1.96638 0.00030 0.00000 0.01205 0.01208 1.97845 A35 1.87343 -0.00034 0.00000 -0.00769 -0.00769 1.86575 A36 2.25076 -0.00014 0.00000 -0.00328 -0.00328 2.24747 D1 -0.00118 -0.00004 0.00000 -0.00173 -0.00173 -0.00292 D2 -2.95987 0.00000 0.00000 -0.00109 -0.00109 -2.96096 D3 2.95064 0.00019 0.00000 0.01038 0.01036 2.96099 D4 -0.00805 0.00023 0.00000 0.01103 0.01100 0.00295 D5 -0.02853 0.00012 0.00000 0.00520 0.00520 -0.02333 D6 3.13186 0.00008 0.00000 0.00387 0.00388 3.13574 D7 -2.97808 -0.00009 0.00000 -0.00638 -0.00639 -2.98447 D8 0.18231 -0.00013 0.00000 -0.00771 -0.00772 0.17459 D9 0.63800 -0.00014 0.00000 -0.00640 -0.00640 0.63159 D10 -0.77868 -0.00008 0.00000 -0.01582 -0.01581 -0.79448 D11 -2.85417 -0.00009 0.00000 -0.01136 -0.01135 -2.86551 D12 -2.69969 0.00010 0.00000 0.00586 0.00584 -2.69384 D13 2.16682 0.00017 0.00000 -0.00356 -0.00356 2.16327 D14 0.09133 0.00016 0.00000 0.00089 0.00090 0.09224 D15 0.02897 -0.00004 0.00000 -0.00144 -0.00144 0.02753 D16 -3.13079 0.00000 0.00000 -0.00137 -0.00138 -3.13217 D17 2.98375 0.00002 0.00000 -0.00067 -0.00067 2.98308 D18 -0.17601 0.00006 0.00000 -0.00061 -0.00060 -0.17662 D19 -0.66817 0.00072 0.00000 0.02270 0.02258 -0.64559 D20 0.80398 -0.00028 0.00000 -0.01237 -0.01226 0.79172 D21 2.86383 -0.00027 0.00000 -0.01702 -0.01703 2.84680 D22 2.66295 0.00072 0.00000 0.02279 0.02268 2.68563 D23 -2.14809 -0.00028 0.00000 -0.01228 -0.01216 -2.16025 D24 -0.08823 -0.00027 0.00000 -0.01692 -0.01693 -0.10517 D25 -0.02780 0.00005 0.00000 0.00140 0.00140 -0.02640 D26 3.11847 0.00006 0.00000 0.00131 0.00131 3.11978 D27 3.13275 0.00000 0.00000 0.00133 0.00133 3.13408 D28 -0.00417 0.00002 0.00000 0.00124 0.00124 -0.00293 D29 -0.00269 0.00004 0.00000 0.00207 0.00207 -0.00063 D30 -3.13804 0.00000 0.00000 0.00052 0.00052 -3.13752 D31 3.13440 0.00003 0.00000 0.00215 0.00216 3.13656 D32 -0.00094 -0.00002 0.00000 0.00061 0.00061 -0.00033 D33 0.03120 -0.00013 0.00000 -0.00543 -0.00543 0.02577 D34 -3.13000 -0.00008 0.00000 -0.00405 -0.00405 -3.13405 D35 -3.11688 -0.00008 0.00000 -0.00383 -0.00383 -3.12071 D36 0.00510 -0.00004 0.00000 -0.00245 -0.00245 0.00265 D37 0.87247 0.00056 0.00000 0.00644 0.00645 0.87893 D38 -1.00873 -0.00004 0.00000 -0.00810 -0.00809 -1.01682 D39 2.67773 0.00037 0.00000 -0.00105 -0.00105 2.67668 D40 -1.29717 0.00028 0.00000 0.00529 0.00529 -1.29188 D41 3.10481 -0.00032 0.00000 -0.00925 -0.00925 3.09556 D42 0.50808 0.00009 0.00000 -0.00220 -0.00221 0.50587 D43 3.05738 0.00034 0.00000 0.00536 0.00536 3.06275 D44 1.17618 -0.00026 0.00000 -0.00918 -0.00917 1.16700 D45 -1.42055 0.00015 0.00000 -0.00213 -0.00213 -1.42269 D46 -0.87944 0.00044 0.00000 0.00288 0.00278 -0.87666 D47 1.02919 0.00050 0.00000 0.00085 0.00077 1.02995 D48 -2.67811 0.00020 0.00000 0.00062 0.00054 -2.67757 D49 1.29832 -0.00025 0.00000 -0.01226 -0.01217 1.28615 D50 -3.07623 -0.00019 0.00000 -0.01429 -0.01419 -3.09042 D51 -0.50035 -0.00049 0.00000 -0.01452 -0.01441 -0.51476 D52 -3.05736 0.00008 0.00000 -0.00062 -0.00064 -3.05800 D53 -1.14873 0.00014 0.00000 -0.00265 -0.00266 -1.15139 D54 1.42716 -0.00016 0.00000 -0.00288 -0.00288 1.42427 Item Value Threshold Converged? Maximum Force 0.002000 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.059689 0.001800 NO RMS Displacement 0.009651 0.001200 NO Predicted change in Energy=-9.417876D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793546 0.741155 -0.381141 2 6 0 -0.779623 -0.718059 -0.417735 3 6 0 -1.966840 -1.424724 0.044557 4 6 0 -3.067704 -0.756235 0.467030 5 6 0 -3.082507 0.690890 0.501250 6 6 0 -1.995678 1.400840 0.112128 7 6 0 0.366563 1.441996 -0.602086 8 6 0 0.395520 -1.387094 -0.669850 9 1 0 -1.937814 -2.513994 0.019606 10 1 0 -3.964619 -1.280965 0.794548 11 1 0 -3.989966 1.181044 0.852486 12 1 0 -1.988762 2.490411 0.138668 13 1 0 1.136031 1.143011 -1.307362 14 1 0 1.150916 -1.039443 -1.367529 15 16 0 1.578824 0.002452 0.846165 16 8 0 1.065349 -0.044347 2.173219 17 8 0 2.937442 0.023624 0.414874 18 1 0 0.449150 2.489726 -0.336752 19 1 0 0.503691 -2.440853 -0.441578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459739 0.000000 3 C 2.499773 1.456905 0.000000 4 C 2.851906 2.453484 1.355456 0.000000 5 C 2.453667 2.851832 2.434975 1.447606 0.000000 6 C 1.457265 2.499856 2.826519 2.434784 1.355227 7 C 1.373262 2.452257 3.752465 4.215379 3.698323 8 C 2.454928 1.375547 2.468306 3.699243 4.217364 9 H 3.473606 2.181298 1.089943 2.136950 3.437090 10 H 3.940420 3.454083 2.138755 1.089525 2.179990 11 H 3.454336 3.940349 3.396441 2.179953 1.089541 12 H 2.181431 3.473597 3.916327 3.436953 2.136824 13 H 2.177760 2.815093 4.248382 4.942367 4.612109 14 H 2.815035 2.175403 3.444246 4.608966 4.940471 15 S 2.771299 2.771074 3.905270 4.723301 4.724502 16 O 3.255343 3.251285 3.953582 4.527691 4.532192 17 O 3.881850 3.880709 5.127067 6.055797 6.057432 18 H 2.145638 3.436033 4.615768 4.852895 4.051007 19 H 3.436808 2.148368 2.715211 4.051959 4.853613 6 7 8 9 10 6 C 0.000000 7 C 2.468194 0.000000 8 C 3.755249 2.830049 0.000000 9 H 3.916355 4.620228 2.681362 0.000000 10 H 3.396248 5.303229 4.600710 2.495763 0.000000 11 H 2.138603 4.600350 5.305216 4.307937 2.462821 12 H 1.089916 2.682433 4.623153 5.006080 4.307837 13 H 3.448047 1.085765 2.712234 4.958130 6.025804 14 H 4.247990 2.712683 1.085468 3.693061 5.558921 15 S 3.907859 2.374719 2.372625 4.402550 5.690306 16 O 3.963149 3.224878 3.214760 4.444794 5.360087 17 O 5.130697 3.107315 3.102921 5.510341 7.034525 18 H 2.713733 1.083956 3.891473 5.555340 5.914330 19 H 4.616497 3.888583 1.083613 2.485758 4.779031 11 12 13 14 15 11 H 0.000000 12 H 2.495755 0.000000 13 H 5.562574 3.697407 0.000000 14 H 6.023927 4.958435 2.183334 0.000000 15 S 5.692146 4.406604 2.476816 2.483766 0.000000 16 O 5.366761 4.460044 3.678214 3.678918 1.423699 17 O 7.037052 5.516232 2.732070 2.738384 1.425589 18 H 4.778355 2.483836 1.796532 3.742994 2.976909 19 H 5.914870 5.555751 3.740791 1.800065 2.963770 16 17 18 19 16 O 0.000000 17 O 2.569267 0.000000 18 H 3.619556 3.583043 0.000000 19 H 3.591081 3.567954 4.931994 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658805 0.734634 -0.642042 2 6 0 -0.657225 -0.725074 -0.651265 3 6 0 -1.800074 -1.413521 -0.066022 4 6 0 -2.852355 -0.728534 0.444625 5 6 0 -2.855107 0.719051 0.451803 6 6 0 -1.805313 1.412954 -0.051261 7 6 0 0.479673 1.422029 -0.984392 8 6 0 0.484991 -1.407976 -0.999288 9 1 0 -1.780123 -2.503263 -0.072298 10 1 0 -3.717735 -1.239913 0.864950 11 1 0 -3.722606 1.222874 0.876899 12 1 0 -1.789332 2.502743 -0.046777 13 1 0 1.177723 1.103736 -1.752703 14 1 0 1.173665 -1.079515 -1.771351 15 16 0 1.813760 0.000594 0.371716 16 8 0 1.426829 -0.017099 1.741712 17 8 0 3.126005 0.002927 -0.185340 18 1 0 0.593149 2.473899 -0.748486 19 1 0 0.607719 -2.458056 -0.761615 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0024547 0.7000770 0.6538708 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 337.6168301340 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.014339 -0.000130 0.001534 Ang= 1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401445150760E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-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 0.000317850 0.000162943 -0.000351987 2 6 0.001854925 -0.001636180 0.000259446 3 6 -0.001037133 0.000112187 0.000320758 4 6 0.000582858 -0.000722161 -0.000255365 5 6 0.000445165 0.000624058 -0.000147435 6 6 -0.000728143 -0.000036479 0.000235435 7 6 -0.000118328 0.000421868 -0.000370961 8 6 -0.001697317 0.001498783 0.000331075 9 1 -0.000068496 0.000014215 0.000044507 10 1 0.000053588 -0.000062452 -0.000004435 11 1 0.000049279 0.000065164 -0.000008340 12 1 -0.000066831 -0.000009586 0.000037165 13 1 -0.000037613 0.000028327 -0.000093780 14 1 0.000384554 -0.000239825 0.000055794 15 16 0.000244779 -0.000368900 0.000391352 16 8 0.000045659 0.000115852 -0.000034284 17 8 -0.000074736 0.000085781 0.000078614 18 1 0.000042738 0.000012959 0.000021796 19 1 -0.000192798 -0.000066553 -0.000509355 ------------------------------------------------------------------- Cartesian Forces: Max 0.001854925 RMS 0.000533957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001697625 RMS 0.000236623 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06896 0.00346 0.00631 0.00799 0.01114 Eigenvalues --- 0.01221 0.01258 0.01580 0.01801 0.02179 Eigenvalues --- 0.02392 0.02634 0.02740 0.02892 0.03022 Eigenvalues --- 0.03065 0.03573 0.04043 0.04135 0.04433 Eigenvalues --- 0.04712 0.05130 0.05248 0.06328 0.10031 Eigenvalues --- 0.10415 0.10575 0.10906 0.11432 0.11612 Eigenvalues --- 0.14964 0.15315 0.16087 0.25701 0.25764 Eigenvalues --- 0.26189 0.26327 0.27013 0.27112 0.27696 Eigenvalues --- 0.28119 0.33057 0.38157 0.41132 0.47822 Eigenvalues --- 0.50047 0.51341 0.52009 0.53497 0.54349 Eigenvalues --- 0.72052 Eigenvectors required to have negative eigenvalues: R17 R14 D12 D9 A31 1 0.64897 0.56715 -0.18724 -0.18253 -0.18115 D19 D22 A22 D13 A30 1 0.15486 0.15437 -0.10574 -0.08438 -0.08432 RFO step: Lambda0=5.128341778D-06 Lambda=-3.61195360D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00385431 RMS(Int)= 0.00001496 Iteration 2 RMS(Cart)= 0.00001457 RMS(Int)= 0.00000474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75851 0.00054 0.00000 0.00067 0.00067 2.75918 R2 2.75383 0.00035 0.00000 0.00030 0.00030 2.75413 R3 2.59509 0.00003 0.00000 0.00175 0.00174 2.59683 R4 2.75315 0.00051 0.00000 0.00069 0.00070 2.75385 R5 2.59941 -0.00170 0.00000 -0.00468 -0.00468 2.59473 R6 2.56144 -0.00074 0.00000 -0.00117 -0.00116 2.56028 R7 2.05969 -0.00002 0.00000 -0.00005 -0.00005 2.05965 R8 2.73558 0.00048 0.00000 0.00070 0.00069 2.73627 R9 2.05890 -0.00002 0.00000 0.00000 0.00000 2.05890 R10 2.56101 -0.00055 0.00000 -0.00062 -0.00062 2.56039 R11 2.05893 -0.00001 0.00000 -0.00003 -0.00003 2.05890 R12 2.05964 -0.00001 0.00000 0.00000 0.00000 2.05964 R13 2.05180 0.00003 0.00000 -0.00021 -0.00021 2.05158 R14 4.48757 0.00036 0.00000 -0.00901 -0.00901 4.47856 R15 2.04838 0.00002 0.00000 0.00033 0.00033 2.04871 R16 2.05124 0.00015 0.00000 0.00074 0.00074 2.05198 R17 4.48361 0.00019 0.00000 0.00070 0.00069 4.48430 R18 2.04773 -0.00006 0.00000 0.00049 0.00049 2.04822 R19 2.69040 -0.00005 0.00000 0.00015 0.00015 2.69055 R20 2.69397 -0.00009 0.00000 -0.00014 -0.00014 2.69384 A1 2.05882 -0.00009 0.00000 -0.00032 -0.00032 2.05850 A2 2.09217 0.00004 0.00000 0.00053 0.00053 2.09270 A3 2.11801 0.00006 0.00000 -0.00032 -0.00032 2.11769 A4 2.05912 -0.00013 0.00000 0.00016 0.00015 2.05926 A5 2.09318 0.00004 0.00000 -0.00181 -0.00182 2.09136 A6 2.11579 0.00012 0.00000 0.00303 0.00302 2.11881 A7 2.11942 0.00000 0.00000 -0.00013 -0.00013 2.11929 A8 2.04405 0.00008 0.00000 0.00034 0.00034 2.04438 A9 2.11957 -0.00008 0.00000 -0.00020 -0.00020 2.11937 A10 2.10446 0.00013 0.00000 0.00014 0.00014 2.10461 A11 2.12323 -0.00015 0.00000 -0.00055 -0.00055 2.12268 A12 2.05548 0.00002 0.00000 0.00041 0.00041 2.05589 A13 2.10447 0.00013 0.00000 0.00028 0.00028 2.10475 A14 2.05540 0.00002 0.00000 0.00042 0.00043 2.05583 A15 2.12330 -0.00015 0.00000 -0.00070 -0.00070 2.12260 A16 2.11951 -0.00003 0.00000 -0.00001 -0.00001 2.11950 A17 2.04379 0.00010 0.00000 0.00060 0.00061 2.04439 A18 2.11975 -0.00006 0.00000 -0.00058 -0.00058 2.11917 A19 2.16840 -0.00011 0.00000 0.00088 0.00087 2.16927 A20 1.59456 -0.00029 0.00000 -0.00010 -0.00011 1.59445 A21 2.11563 0.00016 0.00000 -0.00160 -0.00160 2.11403 A22 1.43785 0.00021 0.00000 0.00664 0.00664 1.44449 A23 1.95107 -0.00004 0.00000 -0.00046 -0.00046 1.95061 A24 1.97987 0.00004 0.00000 -0.00241 -0.00241 1.97746 A25 2.16103 0.00036 0.00000 0.00501 0.00500 2.16604 A26 1.59491 0.00013 0.00000 -0.00219 -0.00219 1.59272 A27 2.11724 -0.00027 0.00000 -0.00134 -0.00135 2.11589 A28 1.44652 -0.00003 0.00000 -0.00263 -0.00262 1.44390 A29 1.95777 -0.00015 0.00000 -0.00446 -0.00445 1.95332 A30 1.96615 0.00020 0.00000 0.00877 0.00878 1.97493 A31 1.27735 -0.00012 0.00000 0.00035 0.00035 1.27770 A32 1.98698 0.00006 0.00000 -0.00517 -0.00517 1.98182 A33 1.86816 -0.00005 0.00000 0.00421 0.00421 1.87236 A34 1.97845 0.00002 0.00000 0.00374 0.00374 1.98219 A35 1.86575 0.00013 0.00000 0.00037 0.00037 1.86611 A36 2.24747 -0.00006 0.00000 -0.00207 -0.00208 2.24539 D1 -0.00292 0.00007 0.00000 0.00138 0.00138 -0.00153 D2 -2.96096 -0.00008 0.00000 -0.00723 -0.00722 -2.96819 D3 2.96099 0.00012 0.00000 0.00066 0.00065 2.96165 D4 0.00295 -0.00003 0.00000 -0.00796 -0.00795 -0.00501 D5 -0.02333 -0.00002 0.00000 0.00152 0.00152 -0.02181 D6 3.13574 -0.00001 0.00000 0.00047 0.00047 3.13620 D7 -2.98447 -0.00006 0.00000 0.00217 0.00217 -2.98230 D8 0.17459 -0.00005 0.00000 0.00111 0.00112 0.17571 D9 0.63159 -0.00002 0.00000 0.01063 0.01063 0.64222 D10 -0.79448 -0.00008 0.00000 0.00271 0.00271 -0.79177 D11 -2.86551 0.00002 0.00000 0.00631 0.00631 -2.85921 D12 -2.69384 0.00001 0.00000 0.00988 0.00988 -2.68397 D13 2.16327 -0.00005 0.00000 0.00197 0.00196 2.16523 D14 0.09224 0.00005 0.00000 0.00556 0.00556 0.09779 D15 0.02753 -0.00008 0.00000 -0.00351 -0.00351 0.02401 D16 -3.13217 -0.00005 0.00000 -0.00293 -0.00293 -3.13510 D17 2.98308 0.00006 0.00000 0.00468 0.00469 2.98777 D18 -0.17662 0.00009 0.00000 0.00526 0.00527 -0.17135 D19 -0.64559 0.00014 0.00000 0.00991 0.00991 -0.63567 D20 0.79172 0.00017 0.00000 0.00494 0.00493 0.79665 D21 2.84680 0.00042 0.00000 0.01365 0.01364 2.86045 D22 2.68563 0.00001 0.00000 0.00134 0.00134 2.68697 D23 -2.16025 0.00004 0.00000 -0.00363 -0.00365 -2.16389 D24 -0.10517 0.00029 0.00000 0.00507 0.00507 -0.10010 D25 -0.02640 0.00003 0.00000 0.00273 0.00273 -0.02366 D26 3.11978 0.00004 0.00000 0.00217 0.00216 3.12194 D27 3.13408 0.00000 0.00000 0.00212 0.00213 3.13621 D28 -0.00293 0.00000 0.00000 0.00155 0.00156 -0.00138 D29 -0.00063 0.00002 0.00000 0.00029 0.00029 -0.00034 D30 -3.13752 0.00000 0.00000 0.00003 0.00003 -3.13749 D31 3.13656 0.00002 0.00000 0.00084 0.00084 3.13740 D32 -0.00033 0.00000 0.00000 0.00058 0.00058 0.00025 D33 0.02577 -0.00003 0.00000 -0.00242 -0.00242 0.02335 D34 -3.13405 -0.00003 0.00000 -0.00131 -0.00131 -3.13537 D35 -3.12071 -0.00001 0.00000 -0.00215 -0.00215 -3.12286 D36 0.00265 -0.00001 0.00000 -0.00104 -0.00104 0.00161 D37 0.87893 -0.00014 0.00000 -0.00047 -0.00048 0.87845 D38 -1.01682 -0.00010 0.00000 -0.00562 -0.00561 -1.02243 D39 2.67668 -0.00001 0.00000 -0.00100 -0.00100 2.67568 D40 -1.29188 -0.00006 0.00000 -0.00096 -0.00097 -1.29285 D41 3.09556 -0.00002 0.00000 -0.00610 -0.00611 3.08945 D42 0.50587 0.00007 0.00000 -0.00149 -0.00149 0.50438 D43 3.06275 -0.00010 0.00000 -0.00316 -0.00316 3.05959 D44 1.16700 -0.00006 0.00000 -0.00830 -0.00829 1.15871 D45 -1.42269 0.00003 0.00000 -0.00368 -0.00368 -1.42637 D46 -0.87666 -0.00027 0.00000 -0.00431 -0.00432 -0.88097 D47 1.02995 -0.00025 0.00000 -0.01052 -0.01053 1.01943 D48 -2.67757 -0.00015 0.00000 -0.00882 -0.00882 -2.68639 D49 1.28615 0.00007 0.00000 0.00118 0.00119 1.28734 D50 -3.09042 0.00010 0.00000 -0.00503 -0.00502 -3.09544 D51 -0.51476 0.00019 0.00000 -0.00333 -0.00332 -0.51808 D52 -3.05800 -0.00010 0.00000 -0.00446 -0.00447 -3.06247 D53 -1.15139 -0.00008 0.00000 -0.01067 -0.01068 -1.16206 D54 1.42427 0.00002 0.00000 -0.00897 -0.00898 1.41530 Item Value Threshold Converged? Maximum Force 0.001698 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.021749 0.001800 NO RMS Displacement 0.003857 0.001200 NO Predicted change in Energy=-1.553641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792259 0.739507 -0.380194 2 6 0 -0.778423 -0.720132 -0.413927 3 6 0 -1.967146 -1.426118 0.046691 4 6 0 -3.067085 -0.756985 0.468575 5 6 0 -3.081540 0.690553 0.501015 6 6 0 -1.995272 1.399922 0.110407 7 6 0 0.368780 1.440888 -0.600272 8 6 0 0.394337 -1.386196 -0.671441 9 1 0 -1.939431 -2.515389 0.021359 10 1 0 -3.963972 -1.281479 0.796543 11 1 0 -3.988514 1.181759 0.851980 12 1 0 -1.989390 2.489548 0.134775 13 1 0 1.135861 1.146746 -1.309994 14 1 0 1.152262 -1.038009 -1.366716 15 16 0 1.577486 0.003422 0.845202 16 8 0 1.062201 -0.033611 2.171947 17 8 0 2.937512 0.019768 0.418400 18 1 0 0.450709 2.487786 -0.330764 19 1 0 0.500308 -2.442544 -0.453087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460094 0.000000 3 C 2.500504 1.457273 0.000000 4 C 2.852145 2.453189 1.354840 0.000000 5 C 2.453514 2.851577 2.434868 1.447973 0.000000 6 C 1.457421 2.500055 2.826898 2.435018 1.354901 7 C 1.374184 2.453734 3.754309 4.216426 3.698722 8 C 2.451825 1.373070 2.468584 3.698240 4.215359 9 H 3.474420 2.181825 1.089918 2.136256 3.436938 10 H 3.940667 3.453703 2.137876 1.089525 2.180581 11 H 3.453967 3.940100 3.396387 2.180541 1.089524 12 H 2.181962 3.474127 3.916720 3.436978 2.136189 13 H 2.178995 2.820045 4.253102 4.944922 4.612411 14 H 2.813174 2.176327 3.446600 4.609788 4.939779 15 S 2.767510 2.767534 3.904564 4.721452 4.721984 16 O 3.248101 3.247453 3.953825 4.525014 4.526259 17 O 3.881619 3.879226 5.126834 6.054837 6.056877 18 H 2.145668 3.436338 4.615965 4.852046 4.049528 19 H 3.435330 2.145552 2.715001 4.051773 4.853477 6 7 8 9 10 6 C 0.000000 7 C 2.468904 0.000000 8 C 3.752861 2.828095 0.000000 9 H 3.916722 4.622380 2.683565 0.000000 10 H 3.396539 5.304255 4.600086 2.494436 0.000000 11 H 2.137882 4.600239 5.303261 4.307850 2.463984 12 H 1.089914 2.683458 4.620987 5.006471 4.307848 13 H 3.447555 1.085652 2.715401 4.963986 6.028439 14 H 4.246454 2.710390 1.085860 3.697021 5.560109 15 S 3.905731 2.369953 2.372991 4.403616 5.688681 16 O 3.956400 3.215615 3.218755 4.449050 5.358295 17 O 5.131476 3.107356 3.103583 5.510829 7.033258 18 H 2.713098 1.084131 3.889340 5.555944 5.913339 19 H 4.616275 3.888446 1.083873 2.486510 4.779063 11 12 13 14 15 11 H 0.000000 12 H 2.494232 0.000000 13 H 5.561887 3.695629 0.000000 14 H 6.023085 4.956623 2.185552 0.000000 15 S 5.689366 4.405466 2.479333 2.481527 0.000000 16 O 5.359959 4.452933 3.677307 3.679546 1.423777 17 O 7.036196 5.518571 2.739228 2.737270 1.425517 18 H 4.776116 2.484112 1.796306 3.741203 2.970620 19 H 5.915091 5.556052 3.744492 1.797910 2.971299 16 17 18 19 16 O 0.000000 17 O 2.567990 0.000000 18 H 3.604848 3.582813 0.000000 19 H 3.606866 3.572455 4.932096 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656639 0.730262 -0.645036 2 6 0 -0.655921 -0.729832 -0.644820 3 6 0 -1.801046 -1.414168 -0.058289 4 6 0 -2.852082 -0.725514 0.448339 5 6 0 -2.853619 0.722458 0.447185 6 6 0 -1.803917 1.412729 -0.060169 7 6 0 0.483419 1.415848 -0.989453 8 6 0 0.483027 -1.412242 -0.994725 9 1 0 -1.783213 -2.503938 -0.059911 10 1 0 -3.717852 -1.234132 0.871204 11 1 0 -3.720390 1.229850 0.869468 12 1 0 -1.788390 2.502529 -0.062656 13 1 0 1.178656 1.098358 -1.760481 14 1 0 1.174857 -1.087184 -1.765957 15 16 0 1.812397 0.001625 0.370866 16 8 0 1.423379 0.000149 1.740466 17 8 0 3.126559 -0.004218 -0.181441 18 1 0 0.597323 2.467960 -0.754022 19 1 0 0.601814 -2.464128 -0.761903 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039164 0.7006487 0.6542702 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 337.6688461081 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002851 0.000199 0.000275 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400322824561E-02 A.U. after 13 cycles NFock= 12 Conv=0.81D-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 0.000331221 0.000462676 -0.000121470 2 6 -0.000263260 0.000189035 -0.000325755 3 6 -0.000260348 -0.000093054 0.000223261 4 6 0.000071930 -0.000181489 -0.000056684 5 6 0.000114932 0.000221416 -0.000032310 6 6 -0.000157824 0.000033077 0.000255777 7 6 -0.000617296 0.000122187 -0.000112676 8 6 0.000330824 -0.000343034 -0.000104780 9 1 0.000021290 -0.000004902 0.000040829 10 1 -0.000017432 0.000010896 -0.000004529 11 1 -0.000023948 -0.000008738 -0.000029957 12 1 0.000010581 0.000002600 0.000011976 13 1 -0.000004506 -0.000159995 0.000028637 14 1 0.000119572 -0.000112119 0.000076953 15 16 0.000287053 -0.000210417 0.000442551 16 8 -0.000040032 0.000038005 0.000054864 17 8 0.000067582 0.000103455 -0.000065528 18 1 0.000003820 0.000014657 -0.000091250 19 1 0.000025842 -0.000084257 -0.000189909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617296 RMS 0.000186516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000574887 RMS 0.000104769 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06789 0.00498 0.00622 0.00827 0.01130 Eigenvalues --- 0.01229 0.01333 0.01643 0.01827 0.02183 Eigenvalues --- 0.02378 0.02639 0.02740 0.02836 0.03008 Eigenvalues --- 0.03030 0.03555 0.03954 0.04159 0.04473 Eigenvalues --- 0.04648 0.05135 0.05254 0.06318 0.10039 Eigenvalues --- 0.10409 0.10635 0.10906 0.11433 0.11626 Eigenvalues --- 0.14970 0.15318 0.16110 0.25703 0.25767 Eigenvalues --- 0.26197 0.26325 0.27027 0.27124 0.27696 Eigenvalues --- 0.28119 0.33058 0.38400 0.41174 0.47886 Eigenvalues --- 0.50048 0.51347 0.52080 0.53506 0.54351 Eigenvalues --- 0.72049 Eigenvectors required to have negative eigenvalues: R17 R14 D19 A31 D22 1 -0.69119 -0.51988 -0.19361 0.17909 -0.16478 D12 D9 A28 A22 D53 1 0.14984 0.14801 0.10485 0.08463 0.08406 RFO step: Lambda0=2.921236242D-06 Lambda=-8.36122517D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00189265 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75918 0.00027 0.00000 0.00032 0.00032 2.75950 R2 2.75413 0.00014 0.00000 0.00007 0.00007 2.75420 R3 2.59683 -0.00038 0.00000 -0.00101 -0.00101 2.59582 R4 2.75385 0.00026 0.00000 0.00009 0.00009 2.75394 R5 2.59473 0.00057 0.00000 0.00199 0.00199 2.59672 R6 2.56028 -0.00005 0.00000 0.00020 0.00020 2.56048 R7 2.05965 0.00000 0.00000 -0.00003 -0.00003 2.05962 R8 2.73627 0.00018 0.00000 0.00006 0.00006 2.73633 R9 2.05890 0.00001 0.00000 0.00001 0.00001 2.05892 R10 2.56039 -0.00011 0.00000 0.00001 0.00001 2.56040 R11 2.05890 0.00001 0.00000 0.00002 0.00002 2.05892 R12 2.05964 0.00000 0.00000 -0.00002 -0.00002 2.05962 R13 2.05158 0.00002 0.00000 0.00016 0.00016 2.05175 R14 4.47856 0.00040 0.00000 0.00409 0.00409 4.48265 R15 2.04871 -0.00001 0.00000 -0.00025 -0.00025 2.04847 R16 2.05198 0.00000 0.00000 0.00013 0.00013 2.05211 R17 4.48430 0.00027 0.00000 -0.00903 -0.00903 4.47528 R18 2.04822 0.00005 0.00000 0.00030 0.00030 2.04853 R19 2.69055 0.00006 0.00000 0.00004 0.00004 2.69059 R20 2.69384 0.00009 0.00000 0.00013 0.00013 2.69396 A1 2.05850 0.00001 0.00000 0.00028 0.00028 2.05878 A2 2.09270 0.00000 0.00000 -0.00069 -0.00069 2.09201 A3 2.11769 -0.00002 0.00000 0.00052 0.00052 2.11821 A4 2.05926 -0.00007 0.00000 -0.00025 -0.00025 2.05901 A5 2.09136 0.00001 0.00000 0.00033 0.00033 2.09169 A6 2.11881 0.00005 0.00000 -0.00063 -0.00063 2.11817 A7 2.11929 -0.00003 0.00000 -0.00004 -0.00004 2.11925 A8 2.04438 0.00001 0.00000 0.00005 0.00005 2.04444 A9 2.11937 0.00002 0.00000 0.00000 0.00000 2.11937 A10 2.10461 0.00005 0.00000 0.00013 0.00013 2.10474 A11 2.12268 -0.00001 0.00000 0.00005 0.00005 2.12273 A12 2.05589 -0.00004 0.00000 -0.00018 -0.00018 2.05571 A13 2.10475 0.00005 0.00000 0.00001 0.00001 2.10475 A14 2.05583 -0.00004 0.00000 -0.00014 -0.00014 2.05568 A15 2.12260 -0.00001 0.00000 0.00014 0.00014 2.12274 A16 2.11950 -0.00001 0.00000 -0.00019 -0.00019 2.11931 A17 2.04439 0.00000 0.00000 -0.00004 -0.00004 2.04436 A18 2.11917 0.00001 0.00000 0.00022 0.00022 2.11939 A19 2.16927 0.00000 0.00000 -0.00124 -0.00124 2.16803 A20 1.59445 0.00007 0.00000 -0.00178 -0.00178 1.59267 A21 2.11403 -0.00005 0.00000 0.00130 0.00130 2.11533 A22 1.44449 -0.00007 0.00000 -0.00143 -0.00143 1.44306 A23 1.95061 0.00004 0.00000 0.00023 0.00023 1.95084 A24 1.97746 0.00000 0.00000 0.00210 0.00210 1.97956 A25 2.16604 0.00000 0.00000 0.00044 0.00044 2.16647 A26 1.59272 -0.00011 0.00000 0.00122 0.00122 1.59394 A27 2.11589 0.00009 0.00000 -0.00033 -0.00033 2.11556 A28 1.44390 0.00003 0.00000 0.00282 0.00282 1.44672 A29 1.95332 -0.00010 0.00000 -0.00194 -0.00194 1.95137 A30 1.97493 0.00010 0.00000 0.00160 0.00160 1.97653 A31 1.27770 0.00000 0.00000 0.00082 0.00081 1.27852 A32 1.98182 -0.00007 0.00000 0.00052 0.00052 1.98234 A33 1.87236 0.00000 0.00000 -0.00119 -0.00119 1.87117 A34 1.98219 0.00009 0.00000 -0.00111 -0.00111 1.98109 A35 1.86611 -0.00006 0.00000 0.00086 0.00086 1.86697 A36 2.24539 0.00003 0.00000 0.00031 0.00031 2.24570 D1 -0.00153 0.00001 0.00000 0.00056 0.00056 -0.00097 D2 -2.96819 0.00005 0.00000 0.00407 0.00408 -2.96411 D3 2.96165 0.00000 0.00000 0.00133 0.00133 2.96298 D4 -0.00501 0.00004 0.00000 0.00484 0.00484 -0.00016 D5 -0.02181 -0.00004 0.00000 -0.00177 -0.00177 -0.02358 D6 3.13620 -0.00001 0.00000 -0.00125 -0.00125 3.13496 D7 -2.98230 -0.00004 0.00000 -0.00242 -0.00242 -2.98472 D8 0.17571 0.00000 0.00000 -0.00190 -0.00190 0.17381 D9 0.64222 -0.00006 0.00000 -0.00416 -0.00416 0.63806 D10 -0.79177 -0.00002 0.00000 -0.00130 -0.00130 -0.79307 D11 -2.85921 -0.00006 0.00000 -0.00308 -0.00308 -2.86229 D12 -2.68397 -0.00006 0.00000 -0.00340 -0.00340 -2.68737 D13 2.16523 -0.00003 0.00000 -0.00054 -0.00054 2.16469 D14 0.09779 -0.00006 0.00000 -0.00232 -0.00232 0.09548 D15 0.02401 0.00003 0.00000 0.00104 0.00104 0.02505 D16 -3.13510 0.00003 0.00000 0.00160 0.00160 -3.13350 D17 2.98777 -0.00002 0.00000 -0.00243 -0.00243 2.98534 D18 -0.17135 -0.00001 0.00000 -0.00186 -0.00186 -0.17321 D19 -0.63567 0.00004 0.00000 -0.00588 -0.00588 -0.64156 D20 0.79665 0.00000 0.00000 -0.00167 -0.00167 0.79498 D21 2.86045 0.00008 0.00000 0.00102 0.00102 2.86146 D22 2.68697 0.00009 0.00000 -0.00229 -0.00229 2.68468 D23 -2.16389 0.00005 0.00000 0.00192 0.00192 -2.16197 D24 -0.10010 0.00013 0.00000 0.00461 0.00461 -0.09549 D25 -0.02366 -0.00004 0.00000 -0.00150 -0.00150 -0.02516 D26 3.12194 -0.00002 0.00000 -0.00081 -0.00081 3.12113 D27 3.13621 -0.00004 0.00000 -0.00209 -0.00209 3.13412 D28 -0.00138 -0.00002 0.00000 -0.00140 -0.00140 -0.00278 D29 -0.00034 0.00000 0.00000 0.00027 0.00027 -0.00007 D30 -3.13749 0.00000 0.00000 0.00028 0.00028 -3.13720 D31 3.13740 -0.00001 0.00000 -0.00039 -0.00039 3.13701 D32 0.00025 -0.00002 0.00000 -0.00038 -0.00038 -0.00013 D33 0.02335 0.00004 0.00000 0.00139 0.00139 0.02474 D34 -3.13537 0.00000 0.00000 0.00084 0.00084 -3.13452 D35 -3.12286 0.00004 0.00000 0.00138 0.00138 -3.12148 D36 0.00161 0.00001 0.00000 0.00083 0.00083 0.00244 D37 0.87845 0.00013 0.00000 0.00153 0.00153 0.87998 D38 -1.02243 0.00001 0.00000 0.00255 0.00255 -1.01988 D39 2.67568 0.00006 0.00000 0.00294 0.00294 2.67862 D40 -1.29285 0.00013 0.00000 0.00245 0.00245 -1.29040 D41 3.08945 0.00002 0.00000 0.00347 0.00347 3.09292 D42 0.50438 0.00006 0.00000 0.00386 0.00386 0.50824 D43 3.05959 0.00011 0.00000 0.00274 0.00274 3.06233 D44 1.15871 0.00000 0.00000 0.00376 0.00376 1.16247 D45 -1.42637 0.00004 0.00000 0.00415 0.00415 -1.42222 D46 -0.88097 0.00011 0.00000 0.00099 0.00099 -0.87998 D47 1.01943 0.00002 0.00000 0.00204 0.00204 1.02147 D48 -2.68639 0.00010 0.00000 0.00228 0.00228 -2.68412 D49 1.28734 0.00012 0.00000 0.00110 0.00110 1.28844 D50 -3.09544 0.00003 0.00000 0.00215 0.00215 -3.09329 D51 -0.51808 0.00011 0.00000 0.00239 0.00239 -0.51569 D52 -3.06247 0.00003 0.00000 0.00019 0.00019 -3.06228 D53 -1.16206 -0.00007 0.00000 0.00124 0.00124 -1.16083 D54 1.41530 0.00002 0.00000 0.00147 0.00147 1.41677 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.008590 0.001800 NO RMS Displacement 0.001893 0.001200 NO Predicted change in Energy=-2.720015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792552 0.740777 -0.380134 2 6 0 -0.778065 -0.719004 -0.414755 3 6 0 -1.966403 -1.425516 0.046200 4 6 0 -3.066744 -0.756744 0.467954 5 6 0 -3.081471 0.690791 0.501698 6 6 0 -1.995174 1.400717 0.112170 7 6 0 0.367745 1.441766 -0.602029 8 6 0 0.396383 -1.385373 -0.669396 9 1 0 -1.937939 -2.514774 0.021767 10 1 0 -3.963632 -1.281530 0.795476 11 1 0 -3.988745 1.181382 0.852775 12 1 0 -1.989010 2.490291 0.138176 13 1 0 1.134450 1.144712 -1.311075 14 1 0 1.154282 -1.039780 -1.366099 15 16 0 1.575869 0.001737 0.844927 16 8 0 1.059302 -0.037251 2.171143 17 8 0 2.936229 0.020290 0.419057 18 1 0 0.450759 2.489158 -0.335309 19 1 0 0.501141 -2.442214 -0.452046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460264 0.000000 3 C 2.500503 1.457322 0.000000 4 C 2.851977 2.453294 1.354948 0.000000 5 C 2.453422 2.851857 2.435079 1.448003 0.000000 6 C 1.457458 2.500445 2.827149 2.435053 1.354905 7 C 1.373649 2.452933 3.753632 4.215925 3.698550 8 C 2.453112 1.374125 2.469099 3.698918 4.216325 9 H 3.474485 2.181891 1.089904 2.136341 3.437098 10 H 3.940499 3.453829 2.138006 1.089531 2.180495 11 H 3.453961 3.940377 3.396520 2.180483 1.089532 12 H 2.181962 3.474435 3.916953 3.437078 2.136310 13 H 2.177878 2.816832 4.250125 4.942724 4.611528 14 H 2.816500 2.177594 3.447036 4.610957 4.942180 15 S 2.767015 2.765370 3.901628 4.719243 4.720532 16 O 3.247106 3.244621 3.949373 4.521368 4.523615 17 O 3.880929 3.877857 5.124956 6.053252 6.055503 18 H 2.145848 3.436368 4.616589 4.853240 4.051093 19 H 3.436603 2.146441 2.714902 4.051791 4.853911 6 7 8 9 10 6 C 0.000000 7 C 2.468836 0.000000 8 C 3.754024 2.828087 0.000000 9 H 3.916953 4.621635 2.683713 0.000000 10 H 3.396495 5.303790 4.600692 2.494584 0.000000 11 H 2.137973 4.600354 5.304205 4.307894 2.463706 12 H 1.089902 2.683580 4.622018 5.006679 4.307877 13 H 3.447567 1.085737 2.712531 4.960633 6.026164 14 H 4.249750 2.713027 1.085928 3.696432 5.560925 15 S 3.904668 2.372116 2.368214 4.399689 5.686413 16 O 3.954358 3.218109 3.213340 4.443128 5.354489 17 O 5.130156 3.108106 3.100231 5.508348 7.031679 18 H 2.714320 1.084001 3.889288 5.556322 5.914694 19 H 4.617147 3.889164 1.084033 2.485734 4.778880 11 12 13 14 15 11 H 0.000000 12 H 2.494561 0.000000 13 H 5.561540 3.696880 0.000000 14 H 6.025586 4.960295 2.185274 0.000000 15 S 5.688282 4.404630 2.479837 2.480147 0.000000 16 O 5.357792 4.451250 3.678114 3.677793 1.423801 17 O 7.035021 5.517044 2.739359 2.736031 1.425584 18 H 4.778181 2.485289 1.796410 3.743110 2.974238 19 H 5.915410 5.556871 3.742332 1.796917 2.968177 16 17 18 19 16 O 0.000000 17 O 2.568263 0.000000 18 H 3.610452 3.583565 0.000000 19 H 3.602292 3.571050 4.933010 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656767 0.732740 -0.643534 2 6 0 -0.654540 -0.727517 -0.647516 3 6 0 -1.798945 -1.414420 -0.062461 4 6 0 -2.850955 -0.727938 0.445378 5 6 0 -2.853577 0.720058 0.448775 6 6 0 -1.804074 1.412716 -0.055740 7 6 0 0.482014 1.419404 -0.987893 8 6 0 0.486875 -1.408667 -0.995974 9 1 0 -1.779576 -2.504147 -0.065685 10 1 0 -3.716535 -1.238358 0.866472 11 1 0 -3.721063 1.225338 0.872145 12 1 0 -1.788817 2.502511 -0.054186 13 1 0 1.177302 1.101191 -1.758698 14 1 0 1.178493 -1.084065 -1.767684 15 16 0 1.811142 0.000484 0.371156 16 8 0 1.420477 -0.006252 1.740296 17 8 0 3.125866 -0.001055 -0.180015 18 1 0 0.596008 2.471488 -0.752979 19 1 0 0.604984 -2.461496 -0.766346 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0038927 0.7011572 0.6546881 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 337.6978818801 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001353 0.000180 -0.000248 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400124055074E-02 A.U. after 12 cycles NFock= 11 Conv=0.82D-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 -0.000080934 -0.000090287 -0.000106653 2 6 0.000200361 -0.000098784 -0.000079461 3 6 -0.000186742 0.000023859 0.000132052 4 6 0.000124788 -0.000146819 -0.000052853 5 6 0.000099166 0.000141655 -0.000058764 6 6 -0.000147630 -0.000022676 0.000132141 7 6 -0.000043591 0.000196445 -0.000174245 8 6 -0.000326837 0.000017742 -0.000176243 9 1 0.000000878 -0.000000458 0.000003404 10 1 -0.000000905 0.000000048 -0.000001861 11 1 -0.000001509 -0.000000379 -0.000005272 12 1 0.000004227 -0.000001242 0.000012499 13 1 0.000029630 -0.000044899 0.000005941 14 1 0.000047846 -0.000003290 0.000077381 15 16 0.000248719 -0.000096157 0.000292850 16 8 0.000007951 0.000028816 0.000063567 17 8 0.000032025 0.000065702 -0.000002887 18 1 0.000009332 0.000015275 -0.000011182 19 1 -0.000016776 0.000015447 -0.000050413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326837 RMS 0.000105910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262357 RMS 0.000051487 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04928 0.00329 0.00628 0.00859 0.01075 Eigenvalues --- 0.01234 0.01381 0.01614 0.01842 0.02147 Eigenvalues --- 0.02293 0.02561 0.02654 0.02754 0.02921 Eigenvalues --- 0.03042 0.03450 0.03751 0.04160 0.04442 Eigenvalues --- 0.04617 0.05083 0.05272 0.06306 0.10119 Eigenvalues --- 0.10417 0.10700 0.10907 0.11426 0.11637 Eigenvalues --- 0.14972 0.15319 0.16115 0.25703 0.25767 Eigenvalues --- 0.26203 0.26327 0.27029 0.27135 0.27697 Eigenvalues --- 0.28119 0.33090 0.38916 0.41194 0.47802 Eigenvalues --- 0.50047 0.51354 0.52191 0.53511 0.54351 Eigenvalues --- 0.72173 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D12 A31 1 0.60182 0.59296 -0.20688 -0.19373 -0.17788 D19 D22 A22 D53 D10 1 0.16416 0.15287 -0.10139 -0.09973 -0.09414 RFO step: Lambda0=3.190751241D-06 Lambda=-1.23267027D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116230 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75950 0.00000 0.00000 -0.00033 -0.00033 2.75916 R2 2.75420 0.00007 0.00000 -0.00015 -0.00015 2.75405 R3 2.59582 0.00012 0.00000 0.00088 0.00088 2.59670 R4 2.75394 0.00009 0.00000 -0.00001 -0.00001 2.75393 R5 2.59672 -0.00017 0.00000 0.00023 0.00023 2.59695 R6 2.56048 -0.00014 0.00000 -0.00007 -0.00007 2.56041 R7 2.05962 0.00000 0.00000 -0.00002 -0.00002 2.05960 R8 2.73633 0.00009 0.00000 0.00000 0.00000 2.73633 R9 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R10 2.56040 -0.00013 0.00000 -0.00002 -0.00002 2.56038 R11 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R12 2.05962 0.00000 0.00000 -0.00003 -0.00003 2.05959 R13 2.05175 0.00003 0.00000 0.00015 0.00015 2.05189 R14 4.48265 0.00023 0.00000 -0.00538 -0.00538 4.47727 R15 2.04847 0.00001 0.00000 0.00002 0.00002 2.04849 R16 2.05211 -0.00002 0.00000 -0.00010 -0.00010 2.05201 R17 4.47528 0.00026 0.00000 -0.00291 -0.00291 4.47236 R18 2.04853 -0.00003 0.00000 0.00003 0.00003 2.04856 R19 2.69059 0.00006 0.00000 0.00017 0.00017 2.69077 R20 2.69396 0.00003 0.00000 0.00017 0.00017 2.69413 A1 2.05878 0.00000 0.00000 0.00020 0.00020 2.05898 A2 2.09201 -0.00002 0.00000 -0.00042 -0.00042 2.09159 A3 2.11821 0.00002 0.00000 0.00019 0.00020 2.11841 A4 2.05901 -0.00002 0.00000 0.00008 0.00008 2.05909 A5 2.09169 0.00000 0.00000 -0.00022 -0.00022 2.09147 A6 2.11817 0.00002 0.00000 0.00014 0.00014 2.11831 A7 2.11925 -0.00001 0.00000 -0.00021 -0.00021 2.11904 A8 2.04444 0.00000 0.00000 0.00006 0.00006 2.04450 A9 2.11937 0.00000 0.00000 0.00015 0.00015 2.11952 A10 2.10474 0.00002 0.00000 0.00007 0.00007 2.10481 A11 2.12273 -0.00001 0.00000 0.00003 0.00003 2.12276 A12 2.05571 -0.00001 0.00000 -0.00010 -0.00010 2.05560 A13 2.10475 0.00002 0.00000 0.00007 0.00007 2.10482 A14 2.05568 -0.00001 0.00000 -0.00010 -0.00010 2.05559 A15 2.12274 -0.00001 0.00000 0.00003 0.00003 2.12277 A16 2.11931 -0.00002 0.00000 -0.00024 -0.00024 2.11907 A17 2.04436 0.00001 0.00000 0.00009 0.00009 2.04445 A18 2.11939 0.00001 0.00000 0.00015 0.00015 2.11954 A19 2.16803 -0.00002 0.00000 -0.00002 -0.00003 2.16800 A20 1.59267 0.00003 0.00000 0.00060 0.00060 1.59327 A21 2.11533 0.00001 0.00000 -0.00038 -0.00038 2.11495 A22 1.44306 -0.00001 0.00000 0.00189 0.00189 1.44495 A23 1.95084 0.00001 0.00000 -0.00039 -0.00039 1.95045 A24 1.97956 -0.00003 0.00000 -0.00010 -0.00010 1.97946 A25 2.16647 0.00004 0.00000 0.00043 0.00043 2.16691 A26 1.59394 0.00008 0.00000 0.00015 0.00015 1.59409 A27 2.11556 -0.00003 0.00000 -0.00083 -0.00083 2.11473 A28 1.44672 -0.00005 0.00000 0.00018 0.00018 1.44690 A29 1.95137 0.00000 0.00000 0.00018 0.00018 1.95155 A30 1.97653 -0.00002 0.00000 0.00052 0.00052 1.97704 A31 1.27852 -0.00011 0.00000 0.00104 0.00104 1.27956 A32 1.98234 0.00004 0.00000 0.00082 0.00081 1.98315 A33 1.87117 -0.00002 0.00000 -0.00142 -0.00143 1.86974 A34 1.98109 0.00004 0.00000 0.00030 0.00030 1.98139 A35 1.86697 0.00005 0.00000 0.00099 0.00099 1.86796 A36 2.24570 -0.00003 0.00000 -0.00082 -0.00083 2.24488 D1 -0.00097 0.00001 0.00000 -0.00002 -0.00002 -0.00099 D2 -2.96411 0.00000 0.00000 -0.00003 -0.00003 -2.96414 D3 2.96298 0.00001 0.00000 -0.00017 -0.00017 2.96280 D4 -0.00016 0.00000 0.00000 -0.00018 -0.00018 -0.00035 D5 -0.02358 -0.00002 0.00000 -0.00083 -0.00083 -0.02441 D6 3.13496 -0.00001 0.00000 -0.00073 -0.00073 3.13422 D7 -2.98472 -0.00001 0.00000 -0.00062 -0.00062 -2.98534 D8 0.17381 0.00000 0.00000 -0.00051 -0.00051 0.17330 D9 0.63806 -0.00003 0.00000 0.00332 0.00332 0.64138 D10 -0.79307 -0.00004 0.00000 0.00062 0.00062 -0.79245 D11 -2.86229 -0.00002 0.00000 0.00045 0.00045 -2.86183 D12 -2.68737 -0.00003 0.00000 0.00316 0.00316 -2.68420 D13 2.16469 -0.00004 0.00000 0.00046 0.00046 2.16515 D14 0.09548 -0.00003 0.00000 0.00030 0.00030 0.09577 D15 0.02505 0.00001 0.00000 0.00071 0.00071 0.02576 D16 -3.13350 0.00000 0.00000 0.00073 0.00073 -3.13277 D17 2.98534 0.00001 0.00000 0.00068 0.00068 2.98603 D18 -0.17321 0.00000 0.00000 0.00070 0.00070 -0.17251 D19 -0.64156 0.00004 0.00000 -0.00125 -0.00125 -0.64281 D20 0.79498 0.00003 0.00000 -0.00096 -0.00096 0.79401 D21 2.86146 0.00005 0.00000 -0.00052 -0.00052 2.86094 D22 2.68468 0.00004 0.00000 -0.00125 -0.00125 2.68343 D23 -2.16197 0.00003 0.00000 -0.00097 -0.00097 -2.16294 D24 -0.09549 0.00005 0.00000 -0.00053 -0.00053 -0.09601 D25 -0.02516 -0.00001 0.00000 -0.00057 -0.00057 -0.02573 D26 3.12113 -0.00001 0.00000 -0.00027 -0.00027 3.12086 D27 3.13412 0.00000 0.00000 -0.00059 -0.00059 3.13353 D28 -0.00278 0.00000 0.00000 -0.00028 -0.00028 -0.00306 D29 -0.00007 0.00000 0.00000 -0.00031 -0.00031 -0.00037 D30 -3.13720 0.00000 0.00000 -0.00001 -0.00001 -3.13722 D31 3.13701 0.00000 0.00000 -0.00060 -0.00060 3.13641 D32 -0.00013 0.00000 0.00000 -0.00030 -0.00030 -0.00043 D33 0.02474 0.00002 0.00000 0.00101 0.00101 0.02575 D34 -3.13452 0.00001 0.00000 0.00091 0.00091 -3.13362 D35 -3.12148 0.00001 0.00000 0.00071 0.00071 -3.12077 D36 0.00244 0.00000 0.00000 0.00060 0.00060 0.00304 D37 0.87998 -0.00003 0.00000 -0.00031 -0.00031 0.87967 D38 -1.01988 -0.00003 0.00000 -0.00088 -0.00088 -1.02076 D39 2.67862 0.00000 0.00000 0.00134 0.00134 2.67996 D40 -1.29040 -0.00001 0.00000 -0.00009 -0.00009 -1.29049 D41 3.09292 -0.00001 0.00000 -0.00066 -0.00066 3.09226 D42 0.50824 0.00002 0.00000 0.00157 0.00157 0.50980 D43 3.06233 -0.00001 0.00000 -0.00045 -0.00045 3.06188 D44 1.16247 -0.00001 0.00000 -0.00102 -0.00102 1.16145 D45 -1.42222 0.00002 0.00000 0.00121 0.00121 -1.42101 D46 -0.87998 -0.00003 0.00000 0.00019 0.00019 -0.87979 D47 1.02147 -0.00003 0.00000 0.00141 0.00141 1.02288 D48 -2.68412 0.00003 0.00000 0.00170 0.00170 -2.68241 D49 1.28844 0.00000 0.00000 0.00060 0.00060 1.28904 D50 -3.09329 0.00000 0.00000 0.00182 0.00182 -3.09147 D51 -0.51569 0.00006 0.00000 0.00211 0.00211 -0.51358 D52 -3.06228 -0.00003 0.00000 0.00089 0.00089 -3.06139 D53 -1.16083 -0.00003 0.00000 0.00211 0.00211 -1.15872 D54 1.41677 0.00003 0.00000 0.00240 0.00240 1.41917 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.005388 0.001800 NO RMS Displacement 0.001162 0.001200 YES Predicted change in Energy= 9.791690D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792518 0.740430 -0.379338 2 6 0 -0.778187 -0.719172 -0.414143 3 6 0 -1.966653 -1.425708 0.046426 4 6 0 -3.067201 -0.756734 0.467206 5 6 0 -3.081787 0.690803 0.500928 6 6 0 -1.995000 1.400664 0.112682 7 6 0 0.368631 1.441053 -0.600822 8 6 0 0.396491 -1.385435 -0.668666 9 1 0 -1.938027 -2.514960 0.022507 10 1 0 -3.964387 -1.281320 0.794249 11 1 0 -3.989356 1.181413 0.851230 12 1 0 -1.988346 2.490201 0.139449 13 1 0 1.134135 1.145164 -1.311771 14 1 0 1.154233 -1.040604 -1.365837 15 16 0 1.575486 0.001913 0.843411 16 8 0 1.060778 -0.037465 2.170437 17 8 0 2.935659 0.023141 0.416770 18 1 0 0.451851 2.488286 -0.333495 19 1 0 0.500620 -2.442234 -0.450724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460087 0.000000 3 C 2.500404 1.457315 0.000000 4 C 2.851722 2.453115 1.354913 0.000000 5 C 2.453178 2.851658 2.435101 1.448003 0.000000 6 C 1.457380 2.500377 2.827291 2.435091 1.354896 7 C 1.374115 2.452878 3.753771 4.216146 3.698933 8 C 2.452907 1.374247 2.469296 3.699004 4.216293 9 H 3.474369 2.181914 1.089891 2.136387 3.437149 10 H 3.940246 3.453707 2.137997 1.089537 2.180434 11 H 3.453771 3.940177 3.396486 2.180426 1.089537 12 H 2.181936 3.474337 3.917073 3.437141 2.136378 13 H 2.178355 2.817527 4.250761 4.942995 4.611542 14 H 2.816931 2.177909 3.447132 4.610980 4.942312 15 S 2.765495 2.764268 3.901285 4.719281 4.720386 16 O 3.246718 3.244467 3.950187 4.523113 4.525315 17 O 3.879123 3.877383 5.125327 6.053518 6.054957 18 H 2.146056 3.436173 4.616584 4.853350 4.051395 19 H 3.436081 2.146073 2.714391 4.051278 4.853370 6 7 8 9 10 6 C 0.000000 7 C 2.469305 0.000000 8 C 3.753942 2.827439 0.000000 9 H 3.917077 4.621607 2.683937 0.000000 10 H 3.396478 5.304016 4.600893 2.494712 0.000000 11 H 2.137985 4.600860 5.304191 4.307889 2.463519 12 H 1.089885 2.684036 4.621801 5.006780 4.307885 13 H 3.447584 1.085816 2.713234 4.961350 6.026448 14 H 4.250115 2.713124 1.085877 3.696390 5.560952 15 S 3.903695 2.369268 2.366672 4.399239 5.686765 16 O 3.954788 3.216358 3.212290 4.443469 5.356618 17 O 5.128493 3.104127 3.099941 5.509103 7.032407 18 H 2.714604 1.084015 3.888589 5.556144 5.914804 19 H 4.616645 3.888427 1.084051 2.485203 4.778490 11 12 13 14 15 11 H 0.000000 12 H 2.494714 0.000000 13 H 5.561479 3.696627 0.000000 14 H 6.025716 4.960673 2.186529 0.000000 15 S 5.688474 4.403185 2.479238 2.478925 0.000000 16 O 5.360021 4.450973 3.678283 3.676989 1.423893 17 O 7.034642 5.514447 2.737203 2.735456 1.425674 18 H 4.778683 2.485607 1.796250 3.743279 2.971484 19 H 5.914878 5.556273 3.743283 1.797000 2.967149 16 17 18 19 16 O 0.000000 17 O 2.567917 0.000000 18 H 3.608307 3.578986 0.000000 19 H 3.600996 3.572119 4.932155 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656175 0.732366 -0.642741 2 6 0 -0.654676 -0.727715 -0.646560 3 6 0 -1.799672 -1.414081 -0.062049 4 6 0 -2.851862 -0.726900 0.444377 5 6 0 -2.853795 0.721099 0.447407 6 6 0 -1.803277 1.413201 -0.055733 7 6 0 0.483849 1.418153 -0.986590 8 6 0 0.486820 -1.409274 -0.994440 9 1 0 -1.780509 -2.503800 -0.064520 10 1 0 -3.718098 -1.236701 0.864886 11 1 0 -3.721577 1.226810 0.869667 12 1 0 -1.787048 2.502963 -0.053712 13 1 0 1.177872 1.100634 -1.758931 14 1 0 1.178580 -1.085882 -1.766460 15 16 0 1.810536 -0.000120 0.370552 16 8 0 1.421399 -0.006782 1.740224 17 8 0 3.125177 0.000374 -0.181049 18 1 0 0.598437 2.470101 -0.751295 19 1 0 0.603893 -2.462035 -0.763891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052550 0.7012974 0.6547021 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 337.7196599006 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 0.000024 0.000125 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400236844615E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-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 -0.000102414 -0.000165839 -0.000121182 2 6 -0.000097310 0.000148280 -0.000064400 3 6 0.000000487 0.000035976 0.000044870 4 6 0.000009144 -0.000004586 -0.000004978 5 6 0.000003645 0.000003292 -0.000008673 6 6 0.000030248 -0.000031749 0.000045753 7 6 0.000027927 0.000034805 0.000021411 8 6 -0.000014018 0.000022399 0.000063471 9 1 -0.000007353 -0.000000530 -0.000004175 10 1 0.000001225 -0.000004158 -0.000004719 11 1 0.000003270 0.000004293 -0.000000548 12 1 -0.000004959 0.000000960 0.000002080 13 1 -0.000021165 -0.000051073 -0.000012157 14 1 0.000007931 -0.000021231 -0.000016176 15 16 0.000073554 -0.000041447 0.000053300 16 8 0.000017600 0.000027266 0.000030195 17 8 0.000033514 0.000034475 0.000025245 18 1 0.000009353 0.000012627 0.000011028 19 1 0.000029319 -0.000003758 -0.000060343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165839 RMS 0.000047189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168807 RMS 0.000029684 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03975 0.00091 0.00455 0.00688 0.01094 Eigenvalues --- 0.01224 0.01325 0.01585 0.01843 0.01979 Eigenvalues --- 0.02244 0.02469 0.02657 0.02750 0.02918 Eigenvalues --- 0.03045 0.03394 0.03689 0.04165 0.04459 Eigenvalues --- 0.04665 0.05092 0.05301 0.06243 0.10260 Eigenvalues --- 0.10425 0.10781 0.10908 0.11428 0.11646 Eigenvalues --- 0.14974 0.15322 0.16120 0.25704 0.25768 Eigenvalues --- 0.26205 0.26334 0.27031 0.27142 0.27698 Eigenvalues --- 0.28119 0.33191 0.39143 0.41296 0.47870 Eigenvalues --- 0.50047 0.51358 0.52230 0.53517 0.54350 Eigenvalues --- 0.72244 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.61257 -0.55454 0.23718 -0.20274 0.18474 D22 A31 D10 A28 A22 1 -0.17213 0.14665 0.11234 0.10959 0.09002 RFO step: Lambda0=1.067320349D-07 Lambda=-4.43989043D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01086029 RMS(Int)= 0.00004213 Iteration 2 RMS(Cart)= 0.00005694 RMS(Int)= 0.00001400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75916 -0.00017 0.00000 -0.00166 -0.00166 2.75750 R2 2.75405 -0.00002 0.00000 -0.00077 -0.00078 2.75327 R3 2.59670 0.00005 0.00000 0.00197 0.00197 2.59867 R4 2.75393 0.00000 0.00000 -0.00001 -0.00001 2.75392 R5 2.59695 0.00007 0.00000 -0.00076 -0.00075 2.59620 R6 2.56041 -0.00002 0.00000 -0.00021 -0.00021 2.56021 R7 2.05960 0.00000 0.00000 -0.00008 -0.00008 2.05952 R8 2.73633 -0.00002 0.00000 0.00006 0.00006 2.73639 R9 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R10 2.56038 -0.00002 0.00000 -0.00009 -0.00009 2.56029 R11 2.05893 0.00000 0.00000 -0.00002 -0.00002 2.05890 R12 2.05959 0.00000 0.00000 -0.00005 -0.00005 2.05954 R13 2.05189 0.00001 0.00000 0.00070 0.00070 2.05259 R14 4.47727 0.00005 0.00000 -0.01542 -0.01541 4.46186 R15 2.04849 0.00002 0.00000 0.00004 0.00004 2.04853 R16 2.05201 0.00001 0.00000 0.00001 0.00001 2.05202 R17 4.47236 0.00009 0.00000 0.01215 0.01213 4.48449 R18 2.04856 -0.00001 0.00000 0.00001 0.00001 2.04857 R19 2.69077 0.00002 0.00000 0.00054 0.00054 2.69131 R20 2.69413 0.00002 0.00000 0.00029 0.00029 2.69442 A1 2.05898 0.00002 0.00000 0.00116 0.00116 2.06014 A2 2.09159 -0.00002 0.00000 -0.00252 -0.00255 2.08904 A3 2.11841 0.00000 0.00000 0.00211 0.00212 2.12053 A4 2.05909 0.00001 0.00000 -0.00028 -0.00029 2.05881 A5 2.09147 -0.00003 0.00000 -0.00154 -0.00156 2.08991 A6 2.11831 0.00003 0.00000 0.00146 0.00149 2.11980 A7 2.11904 0.00001 0.00000 -0.00035 -0.00035 2.11869 A8 2.04450 0.00000 0.00000 0.00039 0.00039 2.04489 A9 2.11952 -0.00001 0.00000 -0.00003 -0.00002 2.11950 A10 2.10481 -0.00002 0.00000 0.00016 0.00016 2.10497 A11 2.12276 0.00000 0.00000 -0.00028 -0.00028 2.12248 A12 2.05560 0.00001 0.00000 0.00012 0.00012 2.05572 A13 2.10482 -0.00002 0.00000 -0.00006 -0.00007 2.10475 A14 2.05559 0.00001 0.00000 0.00026 0.00026 2.05585 A15 2.12277 0.00000 0.00000 -0.00020 -0.00020 2.12257 A16 2.11907 0.00001 0.00000 -0.00081 -0.00083 2.11825 A17 2.04445 0.00000 0.00000 0.00072 0.00072 2.04517 A18 2.11954 -0.00001 0.00000 0.00011 0.00011 2.11965 A19 2.16800 -0.00002 0.00000 -0.00325 -0.00331 2.16470 A20 1.59327 0.00008 0.00000 0.00296 0.00294 1.59622 A21 2.11495 -0.00001 0.00000 0.00146 0.00147 2.11642 A22 1.44495 -0.00003 0.00000 0.00924 0.00929 1.45424 A23 1.95045 0.00002 0.00000 -0.00117 -0.00117 1.94929 A24 1.97946 -0.00005 0.00000 -0.00446 -0.00447 1.97499 A25 2.16691 0.00000 0.00000 0.00484 0.00483 2.17173 A26 1.59409 0.00007 0.00000 0.00270 0.00268 1.59677 A27 2.11473 0.00000 0.00000 -0.00198 -0.00199 2.11274 A28 1.44690 -0.00002 0.00000 -0.00492 -0.00491 1.44198 A29 1.95155 -0.00002 0.00000 -0.00436 -0.00434 1.94721 A30 1.97704 -0.00002 0.00000 0.00772 0.00773 1.98477 A31 1.27956 -0.00009 0.00000 -0.00230 -0.00231 1.27725 A32 1.98315 0.00002 0.00000 -0.00055 -0.00056 1.98260 A33 1.86974 0.00001 0.00000 -0.00259 -0.00258 1.86717 A34 1.98139 0.00004 0.00000 0.00411 0.00409 1.98548 A35 1.86796 0.00003 0.00000 0.00704 0.00704 1.87500 A36 2.24488 -0.00004 0.00000 -0.00433 -0.00439 2.24049 D1 -0.00099 0.00001 0.00000 0.00800 0.00799 0.00700 D2 -2.96414 0.00001 0.00000 0.01006 0.01004 -2.95410 D3 2.96280 -0.00001 0.00000 0.01282 0.01280 2.97561 D4 -0.00035 0.00000 0.00000 0.01487 0.01485 0.01450 D5 -0.02441 -0.00001 0.00000 -0.00950 -0.00949 -0.03390 D6 3.13422 -0.00001 0.00000 -0.01023 -0.01022 3.12400 D7 -2.98534 0.00001 0.00000 -0.01389 -0.01389 -2.99922 D8 0.17330 0.00001 0.00000 -0.01462 -0.01462 0.15868 D9 0.64138 0.00001 0.00000 0.00071 0.00069 0.64207 D10 -0.79245 -0.00001 0.00000 -0.01274 -0.01276 -0.80521 D11 -2.86183 0.00000 0.00000 -0.00989 -0.00989 -2.87172 D12 -2.68420 0.00000 0.00000 0.00557 0.00555 -2.67866 D13 2.16515 -0.00003 0.00000 -0.00788 -0.00790 2.15725 D14 0.09577 -0.00002 0.00000 -0.00503 -0.00503 0.09074 D15 0.02576 0.00000 0.00000 -0.00113 -0.00112 0.02465 D16 -3.13277 0.00000 0.00000 -0.00009 -0.00008 -3.13285 D17 2.98603 -0.00001 0.00000 -0.00354 -0.00353 2.98249 D18 -0.17251 -0.00001 0.00000 -0.00250 -0.00250 -0.17500 D19 -0.64281 -0.00003 0.00000 -0.00757 -0.00757 -0.65037 D20 0.79401 0.00001 0.00000 -0.01201 -0.01202 0.78200 D21 2.86094 0.00003 0.00000 -0.00140 -0.00141 2.85954 D22 2.68343 -0.00002 0.00000 -0.00524 -0.00525 2.67818 D23 -2.16294 0.00001 0.00000 -0.00969 -0.00970 -2.17264 D24 -0.09601 0.00004 0.00000 0.00092 0.00091 -0.09510 D25 -0.02573 -0.00001 0.00000 -0.00473 -0.00473 -0.03046 D26 3.12086 -0.00001 0.00000 -0.00349 -0.00349 3.11737 D27 3.13353 0.00000 0.00000 -0.00582 -0.00582 3.12772 D28 -0.00306 0.00000 0.00000 -0.00458 -0.00457 -0.00764 D29 -0.00037 0.00000 0.00000 0.00346 0.00346 0.00309 D30 -3.13722 0.00001 0.00000 0.00397 0.00396 -3.13325 D31 3.13641 0.00000 0.00000 0.00226 0.00226 3.13867 D32 -0.00043 0.00000 0.00000 0.00277 0.00277 0.00233 D33 0.02575 0.00001 0.00000 0.00384 0.00384 0.02959 D34 -3.13362 0.00000 0.00000 0.00461 0.00461 -3.12900 D35 -3.12077 0.00001 0.00000 0.00332 0.00331 -3.11746 D36 0.00304 0.00000 0.00000 0.00409 0.00409 0.00713 D37 0.87967 -0.00001 0.00000 0.00309 0.00309 0.88275 D38 -1.02076 -0.00003 0.00000 -0.00071 -0.00070 -1.02146 D39 2.67996 0.00000 0.00000 0.01068 0.01068 2.69064 D40 -1.29049 0.00002 0.00000 0.00733 0.00731 -1.28318 D41 3.09226 0.00001 0.00000 0.00353 0.00352 3.09579 D42 0.50980 0.00003 0.00000 0.01492 0.01490 0.52470 D43 3.06188 0.00001 0.00000 0.00489 0.00488 3.06676 D44 1.16145 -0.00001 0.00000 0.00109 0.00110 1.16254 D45 -1.42101 0.00002 0.00000 0.01248 0.01247 -1.40854 D46 -0.87979 0.00001 0.00000 0.00146 0.00149 -0.87830 D47 1.02288 0.00000 0.00000 -0.00065 -0.00065 1.02224 D48 -2.68241 0.00003 0.00000 0.00646 0.00649 -2.67592 D49 1.28904 0.00000 0.00000 0.00626 0.00627 1.29531 D50 -3.09147 -0.00001 0.00000 0.00414 0.00414 -3.08733 D51 -0.51358 0.00002 0.00000 0.01125 0.01128 -0.50231 D52 -3.06139 -0.00002 0.00000 -0.00029 -0.00030 -3.06169 D53 -1.15872 -0.00004 0.00000 -0.00241 -0.00243 -1.16115 D54 1.41917 -0.00001 0.00000 0.00470 0.00470 1.42387 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.047050 0.001800 NO RMS Displacement 0.010864 0.001200 NO Predicted change in Energy=-2.172895D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792369 0.736646 -0.373915 2 6 0 -0.780563 -0.721960 -0.414105 3 6 0 -1.972468 -1.427656 0.038788 4 6 0 -3.072640 -0.757535 0.458374 5 6 0 -3.081529 0.689752 0.504073 6 6 0 -1.990884 1.398332 0.124574 7 6 0 0.370525 1.433850 -0.603347 8 6 0 0.395143 -1.387426 -0.663770 9 1 0 -1.946448 -2.516843 0.011104 10 1 0 -3.973481 -1.281258 0.776636 11 1 0 -3.987751 1.181321 0.856473 12 1 0 -1.978264 2.487393 0.164347 13 1 0 1.126725 1.134501 -1.323313 14 1 0 1.157347 -1.047683 -1.358579 15 16 0 1.579286 0.012074 0.843135 16 8 0 1.069571 -0.015263 2.172694 17 8 0 2.939651 0.043804 0.417246 18 1 0 0.458677 2.482301 -0.342362 19 1 0 0.495896 -2.444912 -0.447552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459208 0.000000 3 C 2.499433 1.457312 0.000000 4 C 2.850425 2.452775 1.354804 0.000000 5 C 2.452207 2.851390 2.435144 1.448036 0.000000 6 C 1.456968 2.500138 2.827350 2.435033 1.354848 7 C 1.375156 2.451190 3.753688 4.217204 3.700911 8 C 2.450691 1.373850 2.469978 3.698850 4.214947 9 H 3.473519 2.182131 1.089849 2.136241 3.437104 10 H 3.938932 3.453318 2.137734 1.089537 2.180539 11 H 3.452834 3.939911 3.396577 2.180613 1.089524 12 H 2.182014 3.474052 3.917066 3.437102 2.136380 13 H 2.177743 2.812624 4.245582 4.938510 4.609398 14 H 2.820423 2.180281 3.448588 4.612841 4.945324 15 S 2.762419 2.772787 3.915962 4.730830 4.722013 16 O 3.243055 3.257905 3.975225 4.543983 4.529126 17 O 3.877362 3.888127 5.141725 6.065598 6.056352 18 H 2.147887 3.436299 4.619903 4.858798 4.057431 19 H 3.433273 2.144535 2.713698 4.049987 4.850740 6 7 8 9 10 6 C 0.000000 7 C 2.471312 0.000000 8 C 3.751674 2.822030 0.000000 9 H 3.917071 4.621027 2.685906 0.000000 10 H 3.396481 5.305333 4.601187 2.494308 0.000000 11 H 2.137814 4.603197 5.302769 4.307898 2.463914 12 H 1.089860 2.686283 4.618772 5.006683 4.307960 13 H 3.447530 1.086185 2.707457 4.955540 6.021443 14 H 4.253715 2.710622 1.085882 3.697027 5.562293 15 S 3.896684 2.361114 2.373091 4.417975 5.701785 16 O 3.944545 3.208582 3.222300 4.475125 5.383688 17 O 5.121579 3.094227 3.113123 5.531349 7.048144 18 H 2.719074 1.084036 3.883571 5.558867 5.921195 19 H 4.613233 3.883913 1.084056 2.486078 4.777872 11 12 13 14 15 11 H 0.000000 12 H 2.494574 0.000000 13 H 5.559813 3.699243 0.000000 14 H 6.028843 4.964687 2.182684 0.000000 15 S 5.688516 4.386811 2.481562 2.479650 0.000000 16 O 5.361041 4.425612 3.680664 3.680148 1.424178 17 O 7.033901 5.497360 2.739683 2.742537 1.425826 18 H 4.785444 2.489068 1.795861 3.739201 2.960268 19 H 5.912118 5.551893 3.738596 1.794362 2.979327 16 17 18 19 16 O 0.000000 17 O 2.565596 0.000000 18 H 3.596738 3.560688 0.000000 19 H 3.619114 3.593539 4.928476 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652983 0.716415 -0.650864 2 6 0 -0.662848 -0.742642 -0.632340 3 6 0 -1.815569 -1.410712 -0.041853 4 6 0 -2.863257 -0.707001 0.450726 5 6 0 -2.850111 0.740918 0.437873 6 6 0 -1.791276 1.416391 -0.070279 7 6 0 0.491711 1.385299 -1.015998 8 6 0 0.476029 -1.436192 -0.963112 9 1 0 -1.805590 -2.500418 -0.027309 10 1 0 -3.736619 -1.203244 0.872712 11 1 0 -3.713204 1.260478 0.852832 12 1 0 -1.761657 2.505831 -0.076394 13 1 0 1.173334 1.045651 -1.790484 14 1 0 1.173809 -1.136432 -1.739248 15 16 0 1.813317 0.002666 0.368393 16 8 0 1.430250 0.036083 1.739679 17 8 0 3.128029 -0.004246 -0.183392 18 1 0 0.616774 2.441704 -0.807431 19 1 0 0.583669 -2.485778 -0.714195 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0085851 0.6997453 0.6533472 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 337.6506487485 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.010192 -0.000411 0.001823 Ang= 1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401895103306E-02 A.U. after 16 cycles NFock= 15 Conv=0.54D-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 0.000304633 0.000506874 -0.000693173 2 6 -0.000180741 0.000381352 0.000598700 3 6 0.000250946 -0.000111725 0.000062870 4 6 -0.000185033 0.000155017 0.000079981 5 6 -0.000197939 -0.000181728 0.000014807 6 6 0.000294432 0.000075276 -0.000009617 7 6 -0.000280996 0.000024568 0.000244243 8 6 0.000596324 -0.000790595 -0.000282327 9 1 -0.000021014 -0.000010712 -0.000116347 10 1 -0.000003158 0.000018075 0.000046074 11 1 -0.000002498 -0.000020421 0.000047918 12 1 -0.000014057 0.000013966 -0.000110418 13 1 0.000009798 -0.000045861 0.000098227 14 1 -0.000182057 0.000292193 0.000152110 15 16 -0.000323686 0.000035065 -0.000204483 16 8 -0.000120237 -0.000045656 -0.000144040 17 8 0.000004873 -0.000114922 -0.000155616 18 1 -0.000051556 -0.000092816 0.000215958 19 1 0.000101966 -0.000087951 0.000155133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790595 RMS 0.000243631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000539225 RMS 0.000137690 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04312 0.00380 0.00586 0.00651 0.01124 Eigenvalues --- 0.01224 0.01302 0.01559 0.01912 0.02030 Eigenvalues --- 0.02279 0.02485 0.02662 0.02749 0.02920 Eigenvalues --- 0.03040 0.03531 0.03701 0.04189 0.04456 Eigenvalues --- 0.04675 0.05110 0.05351 0.06319 0.10225 Eigenvalues --- 0.10422 0.10850 0.10910 0.11425 0.11659 Eigenvalues --- 0.14978 0.15323 0.16132 0.25706 0.25779 Eigenvalues --- 0.26208 0.26339 0.27033 0.27141 0.27699 Eigenvalues --- 0.28119 0.33358 0.39198 0.41225 0.47845 Eigenvalues --- 0.50049 0.51359 0.52236 0.53515 0.54349 Eigenvalues --- 0.72269 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D12 D19 1 -0.60826 -0.55661 0.24290 0.20079 -0.19315 D22 A31 A22 D42 D10 1 -0.17379 0.15142 0.11298 0.10751 0.08782 RFO step: Lambda0=2.939116170D-06 Lambda=-3.71908877D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00963336 RMS(Int)= 0.00003213 Iteration 2 RMS(Cart)= 0.00004457 RMS(Int)= 0.00001004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75750 0.00032 0.00000 0.00122 0.00122 2.75872 R2 2.75327 -0.00009 0.00000 0.00072 0.00072 2.75399 R3 2.59867 -0.00049 0.00000 -0.00174 -0.00174 2.59693 R4 2.75392 -0.00002 0.00000 0.00006 0.00005 2.75397 R5 2.59620 0.00054 0.00000 0.00112 0.00112 2.59732 R6 2.56021 0.00023 0.00000 0.00011 0.00011 2.56032 R7 2.05952 0.00001 0.00000 0.00007 0.00007 2.05959 R8 2.73639 -0.00007 0.00000 -0.00006 -0.00005 2.73634 R9 2.05893 0.00001 0.00000 0.00000 0.00000 2.05893 R10 2.56029 0.00026 0.00000 0.00002 0.00002 2.56032 R11 2.05890 0.00001 0.00000 0.00002 0.00002 2.05893 R12 2.05954 0.00001 0.00000 0.00005 0.00005 2.05959 R13 2.05259 -0.00005 0.00000 -0.00057 -0.00057 2.05203 R14 4.46186 -0.00019 0.00000 0.01264 0.01264 4.47450 R15 2.04853 -0.00004 0.00000 -0.00004 -0.00004 2.04849 R16 2.05202 -0.00013 0.00000 0.00002 0.00002 2.05204 R17 4.48449 -0.00039 0.00000 -0.00952 -0.00953 4.47496 R18 2.04857 0.00013 0.00000 -0.00008 -0.00008 2.04849 R19 2.69131 -0.00009 0.00000 -0.00042 -0.00042 2.69089 R20 2.69442 0.00005 0.00000 -0.00018 -0.00018 2.69424 A1 2.06014 -0.00005 0.00000 -0.00106 -0.00106 2.05908 A2 2.08904 0.00016 0.00000 0.00222 0.00220 2.09123 A3 2.12053 -0.00014 0.00000 -0.00208 -0.00206 2.11847 A4 2.05881 0.00001 0.00000 0.00031 0.00031 2.05911 A5 2.08991 0.00011 0.00000 0.00145 0.00143 2.09134 A6 2.11980 -0.00011 0.00000 -0.00141 -0.00139 2.11841 A7 2.11869 0.00001 0.00000 0.00031 0.00030 2.11899 A8 2.04489 -0.00002 0.00000 -0.00032 -0.00032 2.04457 A9 2.11950 0.00002 0.00000 0.00000 0.00000 2.11950 A10 2.10497 -0.00001 0.00000 -0.00017 -0.00017 2.10480 A11 2.12248 0.00003 0.00000 0.00026 0.00026 2.12274 A12 2.05572 -0.00002 0.00000 -0.00008 -0.00008 2.05564 A13 2.10475 0.00001 0.00000 0.00005 0.00004 2.10480 A14 2.05585 -0.00003 0.00000 -0.00021 -0.00021 2.05564 A15 2.12257 0.00002 0.00000 0.00017 0.00017 2.12274 A16 2.11825 0.00003 0.00000 0.00077 0.00076 2.11900 A17 2.04517 -0.00004 0.00000 -0.00064 -0.00064 2.04453 A18 2.11965 0.00001 0.00000 -0.00014 -0.00013 2.11952 A19 2.16470 0.00001 0.00000 0.00248 0.00245 2.16715 A20 1.59622 -0.00015 0.00000 -0.00168 -0.00170 1.59451 A21 2.11642 -0.00002 0.00000 -0.00147 -0.00146 2.11496 A22 1.45424 -0.00008 0.00000 -0.00791 -0.00787 1.44636 A23 1.94929 0.00006 0.00000 0.00152 0.00152 1.95080 A24 1.97499 0.00007 0.00000 0.00297 0.00296 1.97795 A25 2.17173 -0.00024 0.00000 -0.00474 -0.00475 2.16699 A26 1.59677 -0.00038 0.00000 -0.00255 -0.00257 1.59420 A27 2.11274 0.00024 0.00000 0.00252 0.00251 2.11525 A28 1.44198 0.00007 0.00000 0.00387 0.00387 1.44586 A29 1.94721 0.00008 0.00000 0.00335 0.00336 1.95058 A30 1.98477 0.00003 0.00000 -0.00575 -0.00573 1.97904 A31 1.27725 0.00036 0.00000 0.00200 0.00199 1.27924 A32 1.98260 -0.00015 0.00000 -0.00015 -0.00016 1.98244 A33 1.86717 -0.00005 0.00000 0.00240 0.00241 1.86958 A34 1.98548 -0.00016 0.00000 -0.00302 -0.00303 1.98245 A35 1.87500 -0.00015 0.00000 -0.00572 -0.00572 1.86928 A36 2.24049 0.00020 0.00000 0.00357 0.00354 2.24403 D1 0.00700 0.00001 0.00000 -0.00682 -0.00682 0.00018 D2 -2.95410 -0.00001 0.00000 -0.00879 -0.00880 -2.96291 D3 2.97561 -0.00015 0.00000 -0.01282 -0.01283 2.96277 D4 0.01450 -0.00018 0.00000 -0.01479 -0.01481 -0.00031 D5 -0.03390 0.00001 0.00000 0.00767 0.00767 -0.02623 D6 3.12400 0.00001 0.00000 0.00841 0.00841 3.13241 D7 -2.99922 0.00014 0.00000 0.01333 0.01333 -2.98589 D8 0.15868 0.00015 0.00000 0.01408 0.01408 0.17275 D9 0.64207 0.00004 0.00000 0.00151 0.00149 0.64356 D10 -0.80521 0.00023 0.00000 0.01234 0.01233 -0.79288 D11 -2.87172 0.00025 0.00000 0.01042 0.01042 -2.86130 D12 -2.67866 -0.00012 0.00000 -0.00459 -0.00460 -2.68326 D13 2.15725 0.00007 0.00000 0.00625 0.00623 2.16348 D14 0.09074 0.00010 0.00000 0.00433 0.00432 0.09506 D15 0.02465 -0.00003 0.00000 0.00125 0.00126 0.02590 D16 -3.13285 -0.00007 0.00000 0.00003 0.00004 -3.13281 D17 2.98249 0.00002 0.00000 0.00357 0.00358 2.98607 D18 -0.17500 -0.00001 0.00000 0.00236 0.00236 -0.17264 D19 -0.65037 0.00020 0.00000 0.00789 0.00789 -0.64248 D20 0.78200 0.00004 0.00000 0.01116 0.01116 0.79315 D21 2.85954 -0.00011 0.00000 0.00325 0.00325 2.86279 D22 2.67818 0.00016 0.00000 0.00566 0.00565 2.68383 D23 -2.17264 0.00000 0.00000 0.00892 0.00892 -2.16372 D24 -0.09510 -0.00015 0.00000 0.00102 0.00101 -0.09409 D25 -0.03046 0.00004 0.00000 0.00384 0.00384 -0.02662 D26 3.11737 0.00002 0.00000 0.00283 0.00283 3.12020 D27 3.12772 0.00007 0.00000 0.00511 0.00512 3.13283 D28 -0.00764 0.00006 0.00000 0.00410 0.00410 -0.00353 D29 0.00309 -0.00001 0.00000 -0.00319 -0.00319 -0.00010 D30 -3.13325 0.00001 0.00000 -0.00335 -0.00336 -3.13661 D31 3.13867 0.00000 0.00000 -0.00221 -0.00221 3.13646 D32 0.00233 0.00002 0.00000 -0.00238 -0.00238 -0.00005 D33 0.02959 0.00000 0.00000 -0.00272 -0.00272 0.02687 D34 -3.12900 -0.00001 0.00000 -0.00350 -0.00350 -3.13251 D35 -3.11746 -0.00003 0.00000 -0.00254 -0.00255 -3.12001 D36 0.00713 -0.00003 0.00000 -0.00333 -0.00333 0.00380 D37 0.88275 0.00004 0.00000 -0.00323 -0.00324 0.87952 D38 -1.02146 0.00006 0.00000 -0.00064 -0.00063 -1.02209 D39 2.69064 -0.00002 0.00000 -0.00945 -0.00945 2.68119 D40 -1.28318 0.00000 0.00000 -0.00633 -0.00634 -1.28953 D41 3.09579 0.00002 0.00000 -0.00374 -0.00374 3.09205 D42 0.52470 -0.00006 0.00000 -0.01255 -0.01256 0.51214 D43 3.06676 -0.00004 0.00000 -0.00483 -0.00484 3.06192 D44 1.16254 -0.00001 0.00000 -0.00224 -0.00223 1.16031 D45 -1.40854 -0.00010 0.00000 -0.01105 -0.01106 -1.41960 D46 -0.87830 0.00012 0.00000 -0.00120 -0.00118 -0.87948 D47 1.02224 0.00011 0.00000 -0.00013 -0.00013 1.02211 D48 -2.67592 0.00005 0.00000 -0.00565 -0.00562 -2.68155 D49 1.29531 -0.00007 0.00000 -0.00585 -0.00584 1.28947 D50 -3.08733 -0.00008 0.00000 -0.00479 -0.00479 -3.09212 D51 -0.50231 -0.00015 0.00000 -0.01030 -0.01029 -0.51259 D52 -3.06169 0.00005 0.00000 -0.00071 -0.00071 -3.06240 D53 -1.16115 0.00004 0.00000 0.00036 0.00035 -1.16081 D54 1.42387 -0.00003 0.00000 -0.00515 -0.00515 1.41872 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.042075 0.001800 NO RMS Displacement 0.009634 0.001200 NO Predicted change in Energy=-1.717791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792725 0.739772 -0.379413 2 6 0 -0.778674 -0.719598 -0.414239 3 6 0 -1.967403 -1.425951 0.046013 4 6 0 -3.067926 -0.756761 0.466352 5 6 0 -3.081856 0.690766 0.500953 6 6 0 -1.994560 1.400312 0.113682 7 6 0 0.368968 1.439816 -0.600630 8 6 0 0.396208 -1.386026 -0.668447 9 1 0 -1.939052 -2.515204 0.022058 10 1 0 -3.965515 -1.281168 0.792578 11 1 0 -3.989233 1.181625 0.851402 12 1 0 -1.987045 2.489802 0.142081 13 1 0 1.133157 1.143761 -1.313029 14 1 0 1.154390 -1.041129 -1.365128 15 16 0 1.576128 0.003138 0.843395 16 8 0 1.062054 -0.033613 2.170808 17 8 0 2.936489 0.026170 0.417246 18 1 0 0.452855 2.486892 -0.332890 19 1 0 0.500166 -2.443170 -0.452292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459853 0.000000 3 C 2.500243 1.457341 0.000000 4 C 2.851574 2.453059 1.354863 0.000000 5 C 2.453073 2.851552 2.435049 1.448007 0.000000 6 C 1.457349 2.500220 2.827204 2.435048 1.354861 7 C 1.374237 2.452528 3.753585 4.216118 3.699020 8 C 2.452778 1.374444 2.469555 3.699185 4.216336 9 H 3.474207 2.181979 1.089886 2.136323 3.437090 10 H 3.940096 3.453653 2.137937 1.089537 2.180463 11 H 3.453665 3.940074 3.396454 2.180461 1.089536 12 H 2.181963 3.474176 3.916981 3.437096 2.136336 13 H 2.178042 2.816918 4.250163 4.942397 4.611081 14 H 2.816825 2.178144 3.447463 4.611198 4.942419 15 S 2.765747 2.765698 3.903169 4.720896 4.720903 16 O 3.246838 3.246740 3.953602 4.526019 4.526050 17 O 3.879552 3.879429 5.127828 6.055443 6.055507 18 H 2.146173 3.435820 4.616444 4.853450 4.051610 19 H 3.436277 2.146527 2.715131 4.052057 4.853979 6 7 8 9 10 6 C 0.000000 7 C 2.469427 0.000000 8 C 3.753822 2.826787 0.000000 9 H 3.916982 4.621351 2.684265 0.000000 10 H 3.396454 5.304010 4.601110 2.494614 0.000000 11 H 2.137936 4.600975 5.304230 4.307854 2.463610 12 H 1.089886 2.684192 4.621568 5.006676 4.307865 13 H 3.447309 1.085885 2.712637 4.960740 6.025804 14 H 4.250107 2.712275 1.085891 3.696832 5.561182 15 S 3.903127 2.367803 2.368049 4.401492 5.688746 16 O 3.953581 3.214379 3.214614 4.447702 5.360257 17 O 5.127930 3.102681 3.102588 5.512318 7.034746 18 H 2.714760 1.084015 3.887840 5.555913 5.914976 19 H 4.616962 3.888033 1.084013 2.485956 4.779357 11 12 13 14 15 11 H 0.000000 12 H 2.494638 0.000000 13 H 5.561031 3.696598 0.000000 14 H 6.025819 4.960622 2.185614 0.000000 15 S 5.688773 4.401312 2.479397 2.479100 0.000000 16 O 5.360329 4.447512 3.678096 3.677834 1.423955 17 O 7.034855 5.512385 2.737676 2.737126 1.425733 18 H 4.778955 2.485702 1.796520 3.742272 2.968910 19 H 5.915527 5.556412 3.742675 1.796384 2.970004 16 17 18 19 16 O 0.000000 17 O 2.567501 0.000000 18 H 3.604521 3.575793 0.000000 19 H 3.605876 3.576227 4.931734 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656085 0.729833 -0.644822 2 6 0 -0.656024 -0.730020 -0.644461 3 6 0 -1.801777 -1.413621 -0.058132 4 6 0 -2.853368 -0.723953 0.446015 5 6 0 -2.853417 0.724054 0.445713 6 6 0 -1.801821 1.413582 -0.058614 7 6 0 0.485001 1.413149 -0.990555 8 6 0 0.485116 -1.413638 -0.990239 9 1 0 -1.783755 -2.503358 -0.057496 10 1 0 -3.720428 -1.231697 0.867316 11 1 0 -3.720532 1.231913 0.866759 12 1 0 -1.783717 2.503318 -0.058170 13 1 0 1.177221 1.092679 -1.763391 14 1 0 1.177513 -1.092935 -1.762828 15 16 0 1.811045 0.000169 0.370174 16 8 0 1.422772 0.000367 1.740171 17 8 0 3.125857 -0.000148 -0.181173 18 1 0 0.601155 2.465521 -0.757936 19 1 0 0.601044 -2.466213 -0.758446 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0056569 0.7010093 0.6544660 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 337.7041767814 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.008586 0.000336 -0.001576 Ang= -1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400192245581E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059713 -0.000085280 0.000038335 2 6 0.000108114 -0.000079935 -0.000064490 3 6 0.000071395 -0.000001407 -0.000020055 4 6 -0.000049484 0.000035463 0.000013859 5 6 -0.000045825 -0.000036500 0.000023247 6 6 0.000067659 0.000005127 -0.000014823 7 6 0.000061430 0.000036956 -0.000004142 8 6 -0.000138388 0.000108137 -0.000003448 9 1 0.000000616 -0.000002328 -0.000011851 10 1 0.000000252 0.000000285 0.000005771 11 1 0.000001292 -0.000000386 0.000007936 12 1 -0.000006327 0.000003210 -0.000019334 13 1 -0.000002643 -0.000021244 0.000007874 14 1 -0.000011789 0.000013011 0.000002073 15 16 -0.000001913 -0.000016138 0.000011772 16 8 -0.000002324 0.000002924 -0.000012091 17 8 -0.000005633 0.000004356 -0.000004346 18 1 0.000012415 0.000011259 -0.000002069 19 1 0.000000865 0.000022489 0.000045781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138388 RMS 0.000040561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173510 RMS 0.000023034 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04263 0.00555 0.00629 0.00683 0.01188 Eigenvalues --- 0.01227 0.01291 0.01558 0.01959 0.02220 Eigenvalues --- 0.02284 0.02587 0.02658 0.02752 0.02945 Eigenvalues --- 0.03075 0.03536 0.03648 0.04131 0.04460 Eigenvalues --- 0.04606 0.05125 0.05357 0.06343 0.10269 Eigenvalues --- 0.10446 0.10902 0.10974 0.11424 0.11673 Eigenvalues --- 0.14980 0.15325 0.16144 0.25706 0.25783 Eigenvalues --- 0.26216 0.26342 0.27040 0.27147 0.27701 Eigenvalues --- 0.28119 0.33450 0.39745 0.41210 0.47958 Eigenvalues --- 0.50047 0.51359 0.52398 0.53528 0.54357 Eigenvalues --- 0.72341 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.59318 -0.57497 0.24673 -0.19870 0.19016 D22 A31 D42 A22 A28 1 -0.16649 0.13884 0.11911 0.11221 0.09198 RFO step: Lambda0=5.648160179D-09 Lambda=-4.04625337D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071403 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 -0.00004 0.00000 0.00005 0.00005 2.75878 R2 2.75399 -0.00002 0.00000 -0.00010 -0.00010 2.75389 R3 2.59693 0.00006 0.00000 0.00015 0.00015 2.59708 R4 2.75397 -0.00003 0.00000 -0.00010 -0.00010 2.75387 R5 2.59732 -0.00017 0.00000 -0.00050 -0.00050 2.59682 R6 2.56032 0.00006 0.00000 0.00013 0.00013 2.56045 R7 2.05959 0.00000 0.00000 0.00001 0.00001 2.05959 R8 2.73634 -0.00002 0.00000 -0.00006 -0.00006 2.73627 R9 2.05893 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56032 0.00005 0.00000 0.00013 0.00013 2.56045 R11 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R12 2.05959 0.00000 0.00000 0.00001 0.00001 2.05959 R13 2.05203 0.00000 0.00000 0.00000 0.00000 2.05202 R14 4.47450 -0.00002 0.00000 0.00034 0.00034 4.47484 R15 2.04849 0.00001 0.00000 -0.00002 -0.00002 2.04847 R16 2.05204 -0.00001 0.00000 0.00001 0.00001 2.05205 R17 4.47496 -0.00002 0.00000 -0.00044 -0.00043 4.47453 R18 2.04849 -0.00001 0.00000 -0.00001 -0.00001 2.04847 R19 2.69089 -0.00001 0.00000 -0.00002 -0.00002 2.69087 R20 2.69424 0.00000 0.00000 -0.00004 -0.00004 2.69421 A1 2.05908 0.00001 0.00000 0.00003 0.00003 2.05910 A2 2.09123 -0.00001 0.00000 -0.00009 -0.00009 2.09115 A3 2.11847 0.00000 0.00000 0.00008 0.00008 2.11855 A4 2.05911 0.00001 0.00000 -0.00002 -0.00002 2.05910 A5 2.09134 0.00000 0.00000 -0.00027 -0.00027 2.09106 A6 2.11841 -0.00001 0.00000 0.00019 0.00019 2.11861 A7 2.11899 0.00001 0.00000 0.00003 0.00003 2.11902 A8 2.04457 -0.00001 0.00000 -0.00003 -0.00003 2.04454 A9 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A10 2.10480 -0.00001 0.00000 -0.00001 -0.00001 2.10478 A11 2.12274 0.00001 0.00000 -0.00001 -0.00001 2.12272 A12 2.05564 0.00001 0.00000 0.00003 0.00003 2.05567 A13 2.10480 -0.00002 0.00000 -0.00002 -0.00002 2.10478 A14 2.05564 0.00001 0.00000 0.00003 0.00003 2.05567 A15 2.12274 0.00001 0.00000 -0.00001 -0.00001 2.12273 A16 2.11900 0.00000 0.00000 0.00002 0.00002 2.11902 A17 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 A18 2.11952 0.00000 0.00000 -0.00003 -0.00003 2.11949 A19 2.16715 -0.00002 0.00000 -0.00027 -0.00027 2.16687 A20 1.59451 -0.00001 0.00000 -0.00028 -0.00028 1.59423 A21 2.11496 0.00002 0.00000 0.00026 0.00026 2.11522 A22 1.44636 0.00000 0.00000 -0.00036 -0.00036 1.44600 A23 1.95080 0.00000 0.00000 0.00013 0.00013 1.95093 A24 1.97795 -0.00001 0.00000 0.00023 0.00023 1.97818 A25 2.16699 0.00001 0.00000 0.00000 0.00000 2.16699 A26 1.59420 0.00004 0.00000 0.00013 0.00013 1.59433 A27 2.11525 -0.00002 0.00000 -0.00011 -0.00011 2.11513 A28 1.44586 -0.00001 0.00000 0.00040 0.00040 1.44625 A29 1.95058 0.00002 0.00000 0.00033 0.00033 1.95090 A30 1.97904 -0.00004 0.00000 -0.00117 -0.00117 1.97787 A31 1.27924 -0.00003 0.00000 -0.00024 -0.00024 1.27900 A32 1.98244 0.00002 0.00000 -0.00004 -0.00004 1.98240 A33 1.86958 -0.00001 0.00000 0.00030 0.00030 1.86989 A34 1.98245 0.00000 0.00000 -0.00028 -0.00028 1.98217 A35 1.86928 0.00001 0.00000 0.00004 0.00004 1.86932 A36 2.24403 0.00000 0.00000 0.00008 0.00008 2.24410 D1 0.00018 -0.00001 0.00000 -0.00054 -0.00054 -0.00037 D2 -2.96291 0.00000 0.00000 0.00002 0.00002 -2.96288 D3 2.96277 0.00000 0.00000 -0.00040 -0.00040 2.96237 D4 -0.00031 0.00001 0.00000 0.00016 0.00016 -0.00014 D5 -0.02623 0.00001 0.00000 0.00095 0.00095 -0.02528 D6 3.13241 0.00001 0.00000 0.00109 0.00109 3.13351 D7 -2.98589 0.00001 0.00000 0.00083 0.00083 -2.98506 D8 0.17275 0.00001 0.00000 0.00097 0.00097 0.17372 D9 0.64356 -0.00002 0.00000 -0.00095 -0.00095 0.64262 D10 -0.79288 -0.00001 0.00000 -0.00034 -0.00034 -0.79322 D11 -2.86130 -0.00001 0.00000 -0.00051 -0.00051 -2.86182 D12 -2.68326 -0.00001 0.00000 -0.00081 -0.00081 -2.68407 D13 2.16348 -0.00001 0.00000 -0.00020 -0.00020 2.16328 D14 0.09506 0.00000 0.00000 -0.00038 -0.00038 0.09468 D15 0.02590 0.00000 0.00000 -0.00014 -0.00014 0.02576 D16 -3.13281 0.00000 0.00000 -0.00013 -0.00013 -3.13294 D17 2.98607 -0.00001 0.00000 -0.00077 -0.00077 2.98531 D18 -0.17264 -0.00001 0.00000 -0.00075 -0.00075 -0.17340 D19 -0.64248 -0.00001 0.00000 -0.00025 -0.00025 -0.64273 D20 0.79315 0.00000 0.00000 0.00032 0.00032 0.79347 D21 2.86279 -0.00003 0.00000 -0.00106 -0.00106 2.86172 D22 2.68383 0.00000 0.00000 0.00036 0.00036 2.68419 D23 -2.16372 0.00001 0.00000 0.00093 0.00093 -2.16279 D24 -0.09409 -0.00002 0.00000 -0.00045 -0.00045 -0.09454 D25 -0.02662 0.00000 0.00000 0.00046 0.00046 -0.02616 D26 3.12020 0.00000 0.00000 0.00052 0.00052 3.12072 D27 3.13283 0.00000 0.00000 0.00045 0.00045 3.13328 D28 -0.00353 0.00000 0.00000 0.00051 0.00051 -0.00302 D29 -0.00010 0.00000 0.00000 -0.00006 -0.00006 -0.00016 D30 -3.13661 0.00000 0.00000 -0.00014 -0.00014 -3.13675 D31 3.13646 0.00000 0.00000 -0.00012 -0.00012 3.13634 D32 -0.00005 0.00000 0.00000 -0.00020 -0.00020 -0.00025 D33 0.02687 -0.00001 0.00000 -0.00066 -0.00066 0.02621 D34 -3.13251 -0.00001 0.00000 -0.00081 -0.00081 -3.13332 D35 -3.12001 -0.00001 0.00000 -0.00058 -0.00058 -3.12058 D36 0.00380 -0.00001 0.00000 -0.00073 -0.00073 0.00308 D37 0.87952 -0.00002 0.00000 0.00032 0.00032 0.87984 D38 -1.02209 -0.00001 0.00000 0.00071 0.00071 -1.02138 D39 2.68119 -0.00002 0.00000 0.00023 0.00023 2.68142 D40 -1.28953 0.00000 0.00000 0.00054 0.00054 -1.28899 D41 3.09205 0.00001 0.00000 0.00092 0.00092 3.09298 D42 0.51214 0.00000 0.00000 0.00045 0.00045 0.51259 D43 3.06192 0.00000 0.00000 0.00054 0.00054 3.06246 D44 1.16031 0.00001 0.00000 0.00093 0.00093 1.16124 D45 -1.41960 0.00000 0.00000 0.00045 0.00045 -1.41915 D46 -0.87948 -0.00002 0.00000 -0.00049 -0.00049 -0.87998 D47 1.02211 -0.00002 0.00000 -0.00058 -0.00058 1.02153 D48 -2.68155 0.00000 0.00000 -0.00075 -0.00075 -2.68230 D49 1.28947 -0.00002 0.00000 -0.00053 -0.00053 1.28894 D50 -3.09212 -0.00001 0.00000 -0.00062 -0.00062 -3.09274 D51 -0.51259 0.00000 0.00000 -0.00079 -0.00079 -0.51338 D52 -3.06240 -0.00001 0.00000 -0.00005 -0.00005 -3.06245 D53 -1.16081 0.00000 0.00000 -0.00013 -0.00013 -1.16094 D54 1.41872 0.00001 0.00000 -0.00030 -0.00030 1.41842 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003095 0.001800 NO RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-1.995063D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792745 0.739857 -0.379742 2 6 0 -0.778706 -0.719536 -0.414820 3 6 0 -1.967201 -1.425923 0.045812 4 6 0 -3.067552 -0.756790 0.466914 5 6 0 -3.081602 0.690705 0.501393 6 6 0 -1.994565 1.400338 0.113310 7 6 0 0.369071 1.439867 -0.600899 8 6 0 0.396157 -1.385474 -0.668966 9 1 0 -1.938887 -2.515174 0.021540 10 1 0 -3.964815 -1.281283 0.793886 11 1 0 -3.988804 1.181535 0.852324 12 1 0 -1.987410 2.489853 0.140904 13 1 0 1.133437 1.143160 -1.312833 14 1 0 1.154252 -1.040336 -1.365632 15 16 0 1.575504 0.002873 0.843714 16 8 0 1.060416 -0.034314 2.170712 17 8 0 2.936143 0.025490 0.418503 18 1 0 0.453172 2.487007 -0.333531 19 1 0 0.500558 -2.442420 -0.452092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459882 0.000000 3 C 2.500209 1.457287 0.000000 4 C 2.851582 2.453091 1.354931 0.000000 5 C 2.453096 2.851588 2.435068 1.447973 0.000000 6 C 1.457294 2.500220 2.827199 2.435063 1.354930 7 C 1.374315 2.452558 3.753553 4.216148 3.699113 8 C 2.452381 1.374178 2.469413 3.699019 4.216048 9 H 3.474176 2.181914 1.089890 2.136389 3.437109 10 H 3.940106 3.453668 2.137989 1.089534 2.180448 11 H 3.453673 3.940108 3.396495 2.180447 1.089533 12 H 2.181922 3.474187 3.916983 3.437103 2.136386 13 H 2.177956 2.816444 4.249713 4.942228 4.611148 14 H 2.816357 2.177908 3.447365 4.611101 4.942140 15 S 2.765609 2.765517 3.902417 4.719854 4.720056 16 O 3.246285 3.246056 3.951992 4.523827 4.524223 17 O 3.879707 3.879381 5.127210 6.054639 6.054968 18 H 2.146388 3.435994 4.616615 4.853703 4.051966 19 H 3.435804 2.146214 2.714960 4.051830 4.853604 6 7 8 9 10 6 C 0.000000 7 C 2.469501 0.000000 8 C 3.753432 2.826291 0.000000 9 H 3.916983 4.621304 2.684297 0.000000 10 H 3.396492 5.304022 4.600964 2.494673 0.000000 11 H 2.137991 4.601051 5.303936 4.307903 2.463628 12 H 1.089889 2.684352 4.621195 5.006686 4.307898 13 H 3.447379 1.085883 2.711483 4.960155 6.025642 14 H 4.249613 2.711593 1.085898 3.696878 5.561153 15 S 3.902792 2.367982 2.367819 4.400849 5.687413 16 O 3.952726 3.214498 3.214132 4.446282 5.357567 17 O 5.127888 3.103144 3.102409 5.511667 7.033619 18 H 2.715131 1.084002 3.887400 5.556064 5.915209 19 H 4.616503 3.887362 1.084005 2.486064 4.779149 11 12 13 14 15 11 H 0.000000 12 H 2.494672 0.000000 13 H 5.561181 3.696840 0.000000 14 H 6.025535 4.960033 2.184233 0.000000 15 S 5.687779 4.401519 2.479188 2.479303 0.000000 16 O 5.358270 4.447560 3.677889 3.677855 1.423946 17 O 7.034169 5.512851 2.737967 2.737564 1.425712 18 H 4.779295 2.486270 1.796585 3.741510 2.969252 19 H 5.915144 5.555983 3.741362 1.796583 2.968851 16 17 18 19 16 O 0.000000 17 O 2.567521 0.000000 18 H 3.605141 3.576279 0.000000 19 H 3.604375 3.574994 4.931080 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656035 0.730244 -0.644881 2 6 0 -0.655822 -0.729637 -0.645467 3 6 0 -1.801204 -1.413693 -0.059077 4 6 0 -2.852628 -0.724440 0.446172 5 6 0 -2.852994 0.723533 0.446452 6 6 0 -1.801833 1.413506 -0.058360 7 6 0 0.485082 1.413839 -0.990268 8 6 0 0.485386 -1.412452 -0.991549 9 1 0 -1.783109 -2.503432 -0.059273 10 1 0 -3.719219 -1.232568 0.867967 11 1 0 -3.719945 1.231060 0.868228 12 1 0 -1.784302 2.503254 -0.058164 13 1 0 1.177538 1.093185 -1.762813 14 1 0 1.177639 -1.091048 -1.763986 15 16 0 1.810670 0.000083 0.370411 16 8 0 1.421383 -0.000859 1.740110 17 8 0 3.125831 -0.000197 -0.180052 18 1 0 0.601287 2.466168 -0.757542 19 1 0 0.601966 -2.464912 -0.759592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054131 0.7011743 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 337.7167752502 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000286 0.000057 -0.000034 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400178291170E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-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 0.000003032 0.000008501 -0.000025941 2 6 -0.000086499 0.000098095 0.000012290 3 6 -0.000026115 0.000008424 0.000007097 4 6 0.000018704 -0.000014189 0.000004821 5 6 0.000015489 0.000013287 -0.000000558 6 6 -0.000011464 -0.000011744 0.000004978 7 6 -0.000028133 -0.000021120 0.000007607 8 6 0.000095145 -0.000070567 -0.000011558 9 1 -0.000003441 -0.000000204 -0.000003687 10 1 -0.000001259 -0.000001063 -0.000005094 11 1 0.000000395 0.000001277 -0.000000670 12 1 -0.000001076 -0.000000104 -0.000000290 13 1 0.000000917 0.000005039 -0.000006461 14 1 -0.000001969 -0.000002664 -0.000003526 15 16 0.000011617 -0.000016233 0.000025060 16 8 0.000000345 0.000005967 -0.000000033 17 8 0.000003933 0.000010125 -0.000007597 18 1 0.000000269 -0.000003313 0.000005624 19 1 0.000010111 -0.000009515 -0.000002062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098095 RMS 0.000025542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121435 RMS 0.000013532 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 12 13 15 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 --- -0.04052 0.00189 0.00610 0.00627 0.01026 Eigenvalues --- 0.01237 0.01320 0.01586 0.01926 0.02234 Eigenvalues --- 0.02317 0.02655 0.02675 0.02753 0.02957 Eigenvalues --- 0.03110 0.03484 0.03569 0.04083 0.04424 Eigenvalues --- 0.04571 0.05130 0.05425 0.06380 0.10248 Eigenvalues --- 0.10454 0.10903 0.11028 0.11424 0.11695 Eigenvalues --- 0.14985 0.15336 0.16170 0.25710 0.25785 Eigenvalues --- 0.26229 0.26341 0.27044 0.27175 0.27702 Eigenvalues --- 0.28119 0.33575 0.40161 0.41319 0.48059 Eigenvalues --- 0.50046 0.51359 0.52572 0.53564 0.54366 Eigenvalues --- 0.72408 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.59017 -0.56218 0.25553 -0.20987 0.19561 D22 A31 D42 A22 A28 1 -0.17391 0.13101 0.11639 0.11457 0.09369 RFO step: Lambda0=2.233279915D-10 Lambda=-1.16961231D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060858 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75878 -0.00002 0.00000 -0.00009 -0.00009 2.75868 R2 2.75389 0.00000 0.00000 0.00002 0.00002 2.75390 R3 2.59708 -0.00002 0.00000 -0.00014 -0.00014 2.59694 R4 2.75387 0.00001 0.00000 0.00001 0.00001 2.75388 R5 2.59682 0.00012 0.00000 0.00051 0.00051 2.59734 R6 2.56045 -0.00002 0.00000 -0.00006 -0.00006 2.56038 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73627 0.00000 0.00000 0.00004 0.00004 2.73631 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56045 -0.00002 0.00000 -0.00007 -0.00007 2.56038 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R13 2.05202 0.00000 0.00000 0.00002 0.00002 2.05204 R14 4.47484 0.00002 0.00000 0.00078 0.00078 4.47562 R15 2.04847 0.00000 0.00000 -0.00001 -0.00001 2.04846 R16 2.05205 0.00000 0.00000 0.00000 0.00000 2.05204 R17 4.47453 0.00001 0.00000 -0.00037 -0.00037 4.47416 R18 2.04847 0.00001 0.00000 0.00000 0.00000 2.04847 R19 2.69087 0.00000 0.00000 0.00000 0.00000 2.69087 R20 2.69421 0.00001 0.00000 -0.00002 -0.00002 2.69419 A1 2.05910 0.00000 0.00000 0.00001 0.00001 2.05911 A2 2.09115 0.00000 0.00000 -0.00019 -0.00019 2.09096 A3 2.11855 0.00000 0.00000 0.00013 0.00013 2.11868 A4 2.05910 0.00000 0.00000 0.00002 0.00002 2.05912 A5 2.09106 -0.00001 0.00000 -0.00002 -0.00002 2.09105 A6 2.11861 0.00001 0.00000 -0.00006 -0.00006 2.11855 A7 2.11902 0.00000 0.00000 -0.00001 -0.00001 2.11901 A8 2.04454 0.00000 0.00000 0.00002 0.00002 2.04456 A9 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11948 A10 2.10478 0.00000 0.00000 0.00000 0.00000 2.10479 A11 2.12272 0.00000 0.00000 -0.00001 -0.00001 2.12271 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10478 0.00000 0.00000 0.00000 0.00000 2.10478 A14 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12273 0.00000 0.00000 -0.00002 -0.00001 2.12271 A16 2.11902 0.00000 0.00000 0.00000 0.00000 2.11902 A17 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A18 2.11949 0.00000 0.00000 0.00001 0.00001 2.11950 A19 2.16687 0.00001 0.00000 0.00020 0.00020 2.16708 A20 1.59423 0.00002 0.00000 0.00009 0.00009 1.59432 A21 2.11522 -0.00001 0.00000 -0.00001 -0.00001 2.11521 A22 1.44600 -0.00001 0.00000 0.00029 0.00029 1.44629 A23 1.95093 0.00000 0.00000 -0.00023 -0.00023 1.95070 A24 1.97818 -0.00001 0.00000 -0.00022 -0.00022 1.97796 A25 2.16699 -0.00001 0.00000 -0.00033 -0.00033 2.16666 A26 1.59433 -0.00001 0.00000 0.00007 0.00007 1.59441 A27 2.11513 0.00002 0.00000 0.00018 0.00018 2.11531 A28 1.44625 0.00000 0.00000 0.00051 0.00051 1.44677 A29 1.95090 0.00000 0.00000 0.00004 0.00004 1.95094 A30 1.97787 0.00000 0.00000 -0.00035 -0.00035 1.97752 A31 1.27900 0.00000 0.00000 -0.00017 -0.00017 1.27882 A32 1.98240 -0.00001 0.00000 -0.00043 -0.00043 1.98197 A33 1.86989 0.00000 0.00000 0.00031 0.00031 1.87020 A34 1.98217 0.00001 0.00000 -0.00030 -0.00030 1.98187 A35 1.86932 0.00000 0.00000 0.00046 0.00046 1.86978 A36 2.24410 0.00000 0.00000 0.00005 0.00005 2.24415 D1 -0.00037 0.00000 0.00000 -0.00011 -0.00011 -0.00048 D2 -2.96288 0.00000 0.00000 0.00025 0.00025 -2.96263 D3 2.96237 0.00000 0.00000 -0.00043 -0.00043 2.96194 D4 -0.00014 0.00000 0.00000 -0.00007 -0.00007 -0.00022 D5 -0.02528 0.00000 0.00000 0.00074 0.00074 -0.02454 D6 3.13351 0.00000 0.00000 0.00084 0.00084 3.13435 D7 -2.98506 0.00000 0.00000 0.00110 0.00110 -2.98397 D8 0.17372 0.00000 0.00000 0.00120 0.00120 0.17492 D9 0.64262 0.00001 0.00000 0.00046 0.00046 0.64307 D10 -0.79322 0.00000 0.00000 0.00007 0.00007 -0.79316 D11 -2.86182 0.00001 0.00000 0.00028 0.00028 -2.86154 D12 -2.68407 0.00000 0.00000 0.00011 0.00011 -2.68395 D13 2.16328 0.00000 0.00000 -0.00028 -0.00028 2.16300 D14 0.09468 0.00000 0.00000 -0.00007 -0.00007 0.09462 D15 0.02576 0.00000 0.00000 -0.00056 -0.00056 0.02520 D16 -3.13294 0.00000 0.00000 -0.00060 -0.00060 -3.13354 D17 2.98531 -0.00001 0.00000 -0.00092 -0.00092 2.98438 D18 -0.17340 -0.00001 0.00000 -0.00096 -0.00096 -0.17436 D19 -0.64273 0.00000 0.00000 -0.00041 -0.00041 -0.64314 D20 0.79347 0.00000 0.00000 0.00028 0.00028 0.79376 D21 2.86172 0.00000 0.00000 -0.00003 -0.00003 2.86169 D22 2.68419 0.00000 0.00000 -0.00005 -0.00005 2.68414 D23 -2.16279 0.00000 0.00000 0.00065 0.00065 -2.16215 D24 -0.09454 0.00000 0.00000 0.00033 0.00033 -0.09421 D25 -0.02616 0.00000 0.00000 0.00063 0.00063 -0.02553 D26 3.12072 0.00000 0.00000 0.00048 0.00048 3.12119 D27 3.13328 0.00000 0.00000 0.00067 0.00067 3.13395 D28 -0.00302 0.00000 0.00000 0.00051 0.00051 -0.00251 D29 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00016 D30 -3.13675 0.00000 0.00000 -0.00012 -0.00012 -3.13687 D31 3.13634 0.00000 0.00000 0.00016 0.00016 3.13650 D32 -0.00025 0.00000 0.00000 0.00004 0.00004 -0.00021 D33 0.02621 0.00000 0.00000 -0.00070 -0.00070 0.02551 D34 -3.13332 0.00000 0.00000 -0.00081 -0.00081 -3.13413 D35 -3.12058 0.00000 0.00000 -0.00057 -0.00057 -3.12116 D36 0.00308 0.00000 0.00000 -0.00068 -0.00068 0.00240 D37 0.87984 0.00001 0.00000 0.00022 0.00022 0.88006 D38 -1.02138 0.00000 0.00000 0.00054 0.00054 -1.02085 D39 2.68142 0.00001 0.00000 0.00059 0.00059 2.68201 D40 -1.28899 0.00001 0.00000 0.00004 0.00004 -1.28895 D41 3.09298 0.00000 0.00000 0.00036 0.00036 3.09334 D42 0.51259 0.00000 0.00000 0.00042 0.00042 0.51301 D43 3.06246 0.00001 0.00000 0.00018 0.00018 3.06264 D44 1.16124 0.00000 0.00000 0.00050 0.00050 1.16174 D45 -1.41915 0.00000 0.00000 0.00055 0.00055 -1.41859 D46 -0.87998 0.00002 0.00000 -0.00003 -0.00003 -0.88001 D47 1.02153 0.00001 0.00000 -0.00051 -0.00051 1.02102 D48 -2.68230 0.00002 0.00000 -0.00022 -0.00022 -2.68251 D49 1.28894 0.00001 0.00000 -0.00040 -0.00040 1.28853 D50 -3.09274 0.00000 0.00000 -0.00089 -0.00089 -3.09363 D51 -0.51338 0.00001 0.00000 -0.00059 -0.00059 -0.51397 D52 -3.06245 0.00000 0.00000 -0.00016 -0.00016 -3.06261 D53 -1.16094 -0.00001 0.00000 -0.00064 -0.00064 -1.16158 D54 1.41842 0.00000 0.00000 -0.00034 -0.00034 1.41807 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002606 0.001800 NO RMS Displacement 0.000609 0.001200 YES Predicted change in Energy=-5.837160D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792890 0.739973 -0.380215 2 6 0 -0.778782 -0.719371 -0.415225 3 6 0 -1.967157 -1.425825 0.045631 4 6 0 -3.067219 -0.756757 0.467482 5 6 0 -3.081367 0.690761 0.501831 6 6 0 -1.994717 1.400434 0.112869 7 6 0 0.369027 1.439758 -0.601113 8 6 0 0.396402 -1.385382 -0.669164 9 1 0 -1.939007 -2.515071 0.020864 10 1 0 -3.964240 -1.281303 0.795036 11 1 0 -3.988384 1.181562 0.853287 12 1 0 -1.987897 2.489973 0.139647 13 1 0 1.133475 1.143272 -1.313068 14 1 0 1.154247 -1.040125 -1.366041 15 16 0 1.575286 0.002470 0.844029 16 8 0 1.059105 -0.034748 2.170604 17 8 0 2.936244 0.025279 0.419882 18 1 0 0.453284 2.486836 -0.333572 19 1 0 0.501016 -2.442300 -0.452266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459833 0.000000 3 C 2.500187 1.457292 0.000000 4 C 2.851555 2.453062 1.354897 0.000000 5 C 2.453071 2.851554 2.435060 1.447995 0.000000 6 C 1.457302 2.500191 2.827194 2.435054 1.354894 7 C 1.374243 2.452317 3.753345 4.215965 3.699014 8 C 2.452558 1.374451 2.469612 3.699163 4.216216 9 H 3.474156 2.181933 1.089891 2.136351 3.437102 10 H 3.940081 3.453642 2.137951 1.089535 2.180474 11 H 3.453652 3.940077 3.396488 2.180475 1.089534 12 H 2.181925 3.474152 3.916982 3.437102 2.136357 13 H 2.178014 2.816432 4.249735 4.942297 4.611238 14 H 2.816371 2.177966 3.447427 4.611170 4.942200 15 S 2.766033 2.765576 3.902098 4.719223 4.719667 16 O 3.246037 3.245466 3.950806 4.521999 4.522685 17 O 3.880384 3.879862 5.127291 6.054372 6.054852 18 H 2.146311 3.435756 4.616411 4.853507 4.051857 19 H 3.436022 2.146565 2.715327 4.052073 4.853848 6 7 8 9 10 6 C 0.000000 7 C 2.469535 0.000000 8 C 3.753638 2.826092 0.000000 9 H 3.916982 4.621098 2.684488 0.000000 10 H 3.396481 5.303829 4.601078 2.494613 0.000000 11 H 2.137950 4.600975 5.304093 4.307896 2.463671 12 H 1.089889 2.684542 4.621411 5.006692 4.307899 13 H 3.447465 1.085893 2.711453 4.960140 6.025725 14 H 4.249645 2.711366 1.085895 3.696917 5.561235 15 S 3.903053 2.368395 2.367625 4.400666 5.686547 16 O 3.952196 3.214466 3.213669 4.445454 5.355379 17 O 5.128322 3.103834 3.102705 5.511866 7.033106 18 H 2.715196 1.083997 3.887149 5.555875 5.914993 19 H 4.616782 3.887152 1.084004 2.486536 4.779350 11 12 13 14 15 11 H 0.000000 12 H 2.494629 0.000000 13 H 5.561294 3.696883 0.000000 14 H 6.025609 4.960016 2.184139 0.000000 15 S 5.687246 4.402283 2.479857 2.479655 0.000000 16 O 5.356480 4.447834 3.678210 3.678002 1.423949 17 O 7.033868 5.513657 2.739160 2.738634 1.425703 18 H 4.779204 2.486626 1.796451 3.741229 2.969462 19 H 5.915366 5.556291 3.741298 1.796605 2.968390 16 17 18 19 16 O 0.000000 17 O 2.567544 0.000000 18 H 3.605038 3.576597 0.000000 19 H 3.603779 3.574902 4.930796 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656260 0.730574 -0.645162 2 6 0 -0.655770 -0.729258 -0.646204 3 6 0 -1.800886 -1.413742 -0.059781 4 6 0 -2.852021 -0.724864 0.446488 5 6 0 -2.852696 0.723130 0.447161 6 6 0 -1.802124 1.413451 -0.058303 7 6 0 0.484866 1.414228 -0.990115 8 6 0 0.485854 -1.411863 -0.992413 9 1 0 -1.782850 -2.503483 -0.060843 10 1 0 -3.718223 -1.233302 0.868709 11 1 0 -3.719461 1.230368 0.869669 12 1 0 -1.785153 2.503208 -0.058504 13 1 0 1.177407 1.094164 -1.762845 14 1 0 1.177751 -1.089974 -1.764963 15 16 0 1.810599 -0.000106 0.370541 16 8 0 1.420258 -0.001617 1.739943 17 8 0 3.126148 0.000205 -0.178968 18 1 0 0.601110 2.466431 -0.756862 19 1 0 0.602804 -2.464363 -0.760832 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051630 0.7012256 0.6547616 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 337.7177885777 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000196 0.000037 -0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400185343682E-02 A.U. after 12 cycles NFock= 11 Conv=0.61D-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 -0.000011393 -0.000049077 -0.000007603 2 6 0.000107880 -0.000087027 -0.000015802 3 6 0.000028795 -0.000006907 -0.000019461 4 6 -0.000017854 0.000018156 0.000018628 5 6 -0.000017667 -0.000018569 0.000010765 6 6 0.000021133 0.000011230 -0.000012564 7 6 0.000048194 0.000056797 -0.000013206 8 6 -0.000116481 0.000069410 0.000025969 9 1 0.000005628 -0.000000246 0.000006722 10 1 -0.000005321 0.000001993 -0.000008734 11 1 -0.000004670 -0.000001713 -0.000007271 12 1 0.000007892 0.000000063 0.000014952 13 1 -0.000004678 -0.000019773 0.000020573 14 1 0.000002458 -0.000001457 0.000008459 15 16 -0.000036197 0.000001868 -0.000027957 16 8 0.000011627 0.000001635 0.000002990 17 8 -0.000003923 0.000005976 -0.000008561 18 1 -0.000003392 0.000006603 0.000008300 19 1 -0.000012031 0.000011038 0.000003802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116481 RMS 0.000031015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139788 RMS 0.000016496 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 12 13 15 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 --- -0.03878 0.00010 0.00620 0.00641 0.00877 Eigenvalues --- 0.01236 0.01365 0.01584 0.01892 0.02234 Eigenvalues --- 0.02324 0.02635 0.02678 0.02754 0.02954 Eigenvalues --- 0.03207 0.03367 0.03731 0.04109 0.04406 Eigenvalues --- 0.04560 0.05167 0.05455 0.06425 0.10292 Eigenvalues --- 0.10473 0.10904 0.11049 0.11423 0.11711 Eigenvalues --- 0.14990 0.15342 0.16191 0.25717 0.25787 Eigenvalues --- 0.26238 0.26341 0.27046 0.27207 0.27702 Eigenvalues --- 0.28119 0.33532 0.40372 0.41882 0.48085 Eigenvalues --- 0.50046 0.51360 0.52758 0.53644 0.54384 Eigenvalues --- 0.72419 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.57443 -0.57020 0.25364 -0.22044 0.18534 D22 A31 D42 A22 A28 1 -0.17512 0.12780 0.12735 0.10799 0.10258 RFO step: Lambda0=3.774370587D-09 Lambda=-8.93080190D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01292958 RMS(Int)= 0.00008386 Iteration 2 RMS(Cart)= 0.00009892 RMS(Int)= 0.00001062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 0.00001 0.00000 -0.00155 -0.00155 2.75713 R2 2.75390 0.00000 0.00000 0.00017 0.00017 2.75408 R3 2.59694 0.00003 0.00000 -0.00101 -0.00101 2.59594 R4 2.75388 -0.00001 0.00000 0.00055 0.00055 2.75443 R5 2.59734 -0.00014 0.00000 0.00315 0.00315 2.60048 R6 2.56038 0.00003 0.00000 -0.00038 -0.00038 2.56000 R7 2.05960 0.00000 0.00000 -0.00002 -0.00002 2.05958 R8 2.73631 -0.00001 0.00000 0.00048 0.00048 2.73679 R9 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05891 R10 2.56038 0.00002 0.00000 -0.00035 -0.00035 2.56002 R11 2.05892 0.00000 0.00000 -0.00002 -0.00002 2.05890 R12 2.05959 0.00000 0.00000 -0.00004 -0.00004 2.05955 R13 2.05204 -0.00001 0.00000 0.00026 0.00026 2.05231 R14 4.47562 -0.00004 0.00000 -0.00484 -0.00484 4.47078 R15 2.04846 0.00001 0.00000 0.00081 0.00081 2.04927 R16 2.05204 0.00000 0.00000 -0.00091 -0.00091 2.05113 R17 4.47416 -0.00001 0.00000 0.00819 0.00820 4.48236 R18 2.04847 -0.00001 0.00000 0.00081 0.00081 2.04928 R19 2.69087 0.00000 0.00000 -0.00028 -0.00028 2.69059 R20 2.69419 0.00000 0.00000 0.00039 0.00039 2.69457 A1 2.05911 0.00000 0.00000 0.00064 0.00063 2.05974 A2 2.09096 0.00001 0.00000 -0.00044 -0.00045 2.09050 A3 2.11868 -0.00001 0.00000 0.00152 0.00150 2.12018 A4 2.05912 0.00000 0.00000 -0.00002 -0.00002 2.05910 A5 2.09105 0.00001 0.00000 0.00249 0.00248 2.09353 A6 2.11855 -0.00001 0.00000 -0.00119 -0.00120 2.11734 A7 2.11901 0.00000 0.00000 -0.00043 -0.00044 2.11857 A8 2.04456 0.00000 0.00000 0.00030 0.00030 2.04486 A9 2.11948 0.00000 0.00000 0.00015 0.00016 2.11964 A10 2.10479 0.00000 0.00000 0.00010 0.00009 2.10488 A11 2.12271 0.00000 0.00000 0.00000 0.00001 2.12272 A12 2.05568 0.00000 0.00000 -0.00012 -0.00012 2.05556 A13 2.10478 0.00000 0.00000 -0.00001 -0.00002 2.10476 A14 2.05568 0.00000 0.00000 -0.00004 -0.00004 2.05565 A15 2.12271 0.00000 0.00000 0.00004 0.00004 2.12276 A16 2.11902 0.00000 0.00000 -0.00060 -0.00060 2.11842 A17 2.04453 0.00000 0.00000 0.00030 0.00030 2.04484 A18 2.11950 0.00000 0.00000 0.00030 0.00030 2.11980 A19 2.16708 -0.00002 0.00000 0.00756 0.00754 2.17461 A20 1.59432 -0.00002 0.00000 0.00382 0.00383 1.59815 A21 2.11521 0.00002 0.00000 -0.00522 -0.00522 2.10999 A22 1.44629 0.00000 0.00000 0.00516 0.00511 1.45140 A23 1.95070 0.00001 0.00000 -0.00443 -0.00442 1.94628 A24 1.97796 0.00001 0.00000 -0.00073 -0.00073 1.97723 A25 2.16666 0.00001 0.00000 0.00578 0.00578 2.17243 A26 1.59441 0.00001 0.00000 0.00032 0.00032 1.59472 A27 2.11531 -0.00001 0.00000 -0.00448 -0.00448 2.11083 A28 1.44677 -0.00001 0.00000 -0.00389 -0.00387 1.44290 A29 1.95094 0.00000 0.00000 -0.00058 -0.00058 1.95036 A30 1.97752 0.00000 0.00000 0.00323 0.00323 1.98074 A31 1.27882 0.00000 0.00000 0.00060 0.00058 1.27940 A32 1.98197 0.00001 0.00000 0.01032 0.01030 1.99228 A33 1.87020 -0.00001 0.00000 -0.00896 -0.00898 1.86122 A34 1.98187 0.00000 0.00000 0.00792 0.00789 1.98977 A35 1.86978 0.00001 0.00000 -0.00907 -0.00909 1.86069 A36 2.24415 0.00000 0.00000 -0.00069 -0.00066 2.24349 D1 -0.00048 0.00000 0.00000 0.00017 0.00017 -0.00030 D2 -2.96263 0.00000 0.00000 -0.00762 -0.00762 -2.97025 D3 2.96194 0.00000 0.00000 0.01094 0.01095 2.97289 D4 -0.00022 0.00000 0.00000 0.00315 0.00315 0.00294 D5 -0.02454 -0.00001 0.00000 -0.00725 -0.00726 -0.03180 D6 3.13435 -0.00001 0.00000 -0.00764 -0.00764 3.12671 D7 -2.98397 -0.00001 0.00000 -0.01799 -0.01801 -3.00198 D8 0.17492 -0.00001 0.00000 -0.01838 -0.01839 0.15653 D9 0.64307 -0.00002 0.00000 0.00756 0.00758 0.65065 D10 -0.79316 0.00000 0.00000 -0.00077 -0.00077 -0.79393 D11 -2.86154 0.00000 0.00000 -0.00070 -0.00070 -2.86224 D12 -2.68395 -0.00002 0.00000 0.01861 0.01863 -2.66532 D13 2.16300 0.00000 0.00000 0.01028 0.01028 2.17328 D14 0.09462 0.00000 0.00000 0.01035 0.01035 0.10497 D15 0.02520 0.00000 0.00000 0.00716 0.00716 0.03236 D16 -3.13354 0.00000 0.00000 0.00833 0.00833 -3.12521 D17 2.98438 0.00001 0.00000 0.01548 0.01546 2.99985 D18 -0.17436 0.00000 0.00000 0.01665 0.01664 -0.15772 D19 -0.64314 0.00000 0.00000 -0.00132 -0.00132 -0.64445 D20 0.79376 0.00000 0.00000 -0.00620 -0.00619 0.78757 D21 2.86169 0.00000 0.00000 -0.00362 -0.00362 2.85807 D22 2.68414 0.00000 0.00000 -0.00952 -0.00951 2.67463 D23 -2.16215 -0.00001 0.00000 -0.01440 -0.01439 -2.17654 D24 -0.09421 0.00000 0.00000 -0.01182 -0.01182 -0.10603 D25 -0.02553 0.00000 0.00000 -0.00759 -0.00759 -0.03312 D26 3.12119 -0.00001 0.00000 -0.00372 -0.00372 3.11748 D27 3.13395 0.00000 0.00000 -0.00881 -0.00882 3.12513 D28 -0.00251 -0.00001 0.00000 -0.00494 -0.00494 -0.00745 D29 -0.00016 0.00000 0.00000 0.00032 0.00033 0.00017 D30 -3.13687 0.00000 0.00000 0.00253 0.00253 -3.13433 D31 3.13650 0.00000 0.00000 -0.00340 -0.00340 3.13310 D32 -0.00021 0.00000 0.00000 -0.00119 -0.00119 -0.00141 D33 0.02551 0.00000 0.00000 0.00719 0.00719 0.03270 D34 -3.13413 0.00001 0.00000 0.00760 0.00759 -3.12654 D35 -3.12116 0.00001 0.00000 0.00489 0.00490 -3.11626 D36 0.00240 0.00001 0.00000 0.00530 0.00530 0.00769 D37 0.88006 -0.00003 0.00000 -0.00212 -0.00211 0.87794 D38 -1.02085 -0.00002 0.00000 -0.00934 -0.00935 -1.03020 D39 2.68201 -0.00002 0.00000 -0.00959 -0.00957 2.67244 D40 -1.28895 -0.00001 0.00000 -0.00894 -0.00894 -1.29789 D41 3.09334 0.00000 0.00000 -0.01616 -0.01619 3.07715 D42 0.51301 0.00000 0.00000 -0.01641 -0.01640 0.49660 D43 3.06264 -0.00001 0.00000 -0.00623 -0.00622 3.05642 D44 1.16174 -0.00001 0.00000 -0.01345 -0.01346 1.14827 D45 -1.41859 0.00000 0.00000 -0.01370 -0.01368 -1.43228 D46 -0.88001 -0.00001 0.00000 0.00523 0.00522 -0.87479 D47 1.02102 0.00000 0.00000 0.01550 0.01551 1.03653 D48 -2.68251 0.00000 0.00000 0.01255 0.01253 -2.66998 D49 1.28853 -0.00001 0.00000 0.01124 0.01123 1.29976 D50 -3.09363 0.00001 0.00000 0.02151 0.02153 -3.07210 D51 -0.51397 0.00001 0.00000 0.01856 0.01855 -0.49542 D52 -3.06261 -0.00001 0.00000 0.00909 0.00908 -3.05352 D53 -1.16158 0.00001 0.00000 0.01937 0.01938 -1.14220 D54 1.41807 0.00001 0.00000 0.01641 0.01640 1.43448 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.073842 0.001800 NO RMS Displacement 0.012925 0.001200 NO Predicted change in Energy=-4.266258D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792412 0.739296 -0.368714 2 6 0 -0.778723 -0.719181 -0.405694 3 6 0 -1.970300 -1.425894 0.047353 4 6 0 -3.074978 -0.756554 0.455848 5 6 0 -3.088359 0.691171 0.492369 6 6 0 -1.996404 1.400422 0.118433 7 6 0 0.368322 1.438391 -0.594651 8 6 0 0.395581 -1.388915 -0.662910 9 1 0 -1.939880 -2.515194 0.028868 10 1 0 -3.975454 -1.280810 0.774240 11 1 0 -3.998637 1.182096 0.835078 12 1 0 -1.986283 2.489677 0.153573 13 1 0 1.130336 1.152482 -1.313719 14 1 0 1.155539 -1.050876 -1.360269 15 16 0 1.586989 0.006012 0.840730 16 8 0 1.098180 -0.032447 2.177438 17 8 0 2.939444 0.030220 0.389633 18 1 0 0.449077 2.485601 -0.324816 19 1 0 0.494386 -2.446061 -0.442291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459011 0.000000 3 C 2.499717 1.457584 0.000000 4 C 2.850891 2.452843 1.354695 0.000000 5 C 2.452581 2.851320 2.435172 1.448247 0.000000 6 C 1.457394 2.500035 2.827330 2.435100 1.354706 7 C 1.373711 2.450823 3.753059 4.216354 3.699809 8 C 2.455028 1.376115 2.470472 3.700848 4.218917 9 H 3.473681 2.182382 1.089881 2.136252 3.437239 10 H 3.939408 3.453514 2.137769 1.089530 2.180619 11 H 3.453269 3.939824 3.396509 2.180670 1.089524 12 H 2.182188 3.473867 3.917045 3.437243 2.136347 13 H 2.181906 2.823498 4.256112 4.945751 4.612174 14 H 2.825316 2.182339 3.448610 4.613261 4.947491 15 S 2.768033 2.770572 3.915879 4.739575 4.738109 16 O 3.263865 3.266029 3.986794 4.572029 4.570579 17 O 3.873581 3.875425 5.132545 6.066026 6.064802 18 H 2.143082 3.432880 4.614292 4.851800 4.049842 19 H 3.436243 2.145754 2.712042 4.049870 4.853028 6 7 8 9 10 6 C 0.000000 7 C 2.470194 0.000000 8 C 3.756659 2.828261 0.000000 9 H 3.917047 4.620325 2.683549 0.000000 10 H 3.396428 5.304366 4.602503 2.494563 0.000000 11 H 2.137798 4.602188 5.306903 4.307947 2.463766 12 H 1.089869 2.684996 4.624219 5.006639 4.307970 13 H 3.448048 1.086033 2.724357 4.967959 6.029061 14 H 4.257953 2.720722 1.085411 3.695341 5.562022 15 S 3.912390 2.365835 2.371962 4.410714 5.709738 16 O 3.983600 3.221884 3.225093 4.473276 5.410097 17 O 5.129679 3.092318 3.097262 5.515169 7.048585 18 H 2.711911 1.084427 3.889607 5.553391 5.913565 19 H 4.616696 3.889482 1.084432 2.480408 4.776738 11 12 13 14 15 11 H 0.000000 12 H 2.494752 0.000000 13 H 5.560986 3.695180 0.000000 14 H 6.030857 4.969736 2.203994 0.000000 15 S 5.708102 4.405570 2.482856 2.479427 0.000000 16 O 5.408752 4.468899 3.686905 3.681828 1.423799 17 O 7.047142 5.510666 2.726491 2.722727 1.425907 18 H 4.777723 2.481905 1.794226 3.752055 2.966766 19 H 5.914597 5.556104 3.756772 1.796204 2.975329 16 17 18 19 16 O 0.000000 17 O 2.567183 0.000000 18 H 3.608763 3.569490 0.000000 19 H 3.612905 3.578041 4.933269 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658113 0.727665 -0.634641 2 6 0 -0.659643 -0.731343 -0.632316 3 6 0 -1.809296 -1.413005 -0.050778 4 6 0 -2.865556 -0.721300 0.440198 5 6 0 -2.863849 0.726944 0.437686 6 6 0 -1.805965 1.414318 -0.055901 7 6 0 0.481996 1.408131 -0.987058 8 6 0 0.480071 -1.420118 -0.979208 9 1 0 -1.789477 -2.502669 -0.041834 10 1 0 -3.736512 -1.227273 0.855531 11 1 0 -3.734146 1.236486 0.850011 12 1 0 -1.783865 2.503957 -0.052047 13 1 0 1.171155 1.094989 -1.765821 14 1 0 1.174217 -1.108968 -1.753459 15 16 0 1.817945 0.001978 0.367619 16 8 0 1.455908 0.004572 1.744618 17 8 0 3.122473 -0.000230 -0.208064 18 1 0 0.596016 2.461292 -0.755039 19 1 0 0.590577 -2.471949 -0.739557 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0096502 0.6974880 0.6508196 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 337.4825206465 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001888 -0.001455 0.000290 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.403834962356E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 -0.000404665 -0.000728686 -0.000783410 2 6 0.001360612 -0.001248231 -0.000688217 3 6 0.000535418 0.000008967 0.000137599 4 6 -0.000168484 0.000292586 0.000284893 5 6 -0.000198410 -0.000306560 0.000122051 6 6 0.000471615 0.000026505 0.000224007 7 6 0.000600138 0.001358309 0.000320993 8 6 -0.001608501 0.000711736 0.001075448 9 1 -0.000054706 0.000003857 -0.000174324 10 1 -0.000028520 0.000013959 -0.000044505 11 1 -0.000012135 -0.000014969 -0.000001701 12 1 -0.000040135 0.000004068 -0.000131071 13 1 -0.000250409 -0.000634084 0.000336629 14 1 -0.000211447 0.000327023 0.000041030 15 16 -0.000128836 -0.000163823 -0.000581896 16 8 -0.000206669 0.000059520 -0.000131612 17 8 0.000057013 0.000029901 0.000115365 18 1 0.000196817 0.000122787 0.000017992 19 1 0.000091303 0.000137137 -0.000139272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608501 RMS 0.000496005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001950769 RMS 0.000248123 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 12 13 15 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 --- -0.03982 0.00353 0.00596 0.00678 0.00889 Eigenvalues --- 0.01236 0.01345 0.01626 0.01891 0.02231 Eigenvalues --- 0.02320 0.02631 0.02684 0.02755 0.02952 Eigenvalues --- 0.03174 0.03357 0.03968 0.04145 0.04405 Eigenvalues --- 0.04549 0.05162 0.05475 0.06456 0.10286 Eigenvalues --- 0.10456 0.10903 0.11061 0.11423 0.11727 Eigenvalues --- 0.15002 0.15346 0.16234 0.25721 0.25791 Eigenvalues --- 0.26243 0.26341 0.27046 0.27219 0.27703 Eigenvalues --- 0.28119 0.33577 0.40452 0.42133 0.48216 Eigenvalues --- 0.50047 0.51360 0.52877 0.53707 0.54397 Eigenvalues --- 0.72478 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.59617 -0.54378 0.25985 -0.21530 0.19760 D22 A31 D42 A22 D10 1 -0.17936 0.13291 0.11628 0.10845 0.09520 RFO step: Lambda0=1.591895638D-06 Lambda=-7.44747322D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01155336 RMS(Int)= 0.00006769 Iteration 2 RMS(Cart)= 0.00008096 RMS(Int)= 0.00000918 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75713 0.00017 0.00000 0.00163 0.00163 2.75876 R2 2.75408 -0.00014 0.00000 -0.00012 -0.00012 2.75396 R3 2.59594 0.00054 0.00000 0.00121 0.00121 2.59714 R4 2.75443 -0.00023 0.00000 -0.00040 -0.00040 2.75404 R5 2.60048 -0.00195 0.00000 -0.00397 -0.00397 2.59651 R6 2.56000 0.00028 0.00000 0.00034 0.00033 2.56034 R7 2.05958 0.00000 0.00000 0.00003 0.00003 2.05961 R8 2.73679 -0.00021 0.00000 -0.00051 -0.00052 2.73627 R9 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R10 2.56002 0.00026 0.00000 0.00034 0.00034 2.56037 R11 2.05890 0.00000 0.00000 0.00002 0.00002 2.05892 R12 2.05955 0.00000 0.00000 0.00005 0.00005 2.05961 R13 2.05231 -0.00023 0.00000 -0.00028 -0.00028 2.05202 R14 4.47078 -0.00039 0.00000 0.00207 0.00207 4.47285 R15 2.04927 0.00014 0.00000 -0.00077 -0.00077 2.04850 R16 2.05113 -0.00007 0.00000 0.00083 0.00083 2.05196 R17 4.48236 -0.00033 0.00000 -0.00451 -0.00451 4.47785 R18 2.04928 -0.00015 0.00000 -0.00084 -0.00084 2.04844 R19 2.69059 -0.00005 0.00000 0.00022 0.00022 2.69081 R20 2.69457 0.00002 0.00000 -0.00034 -0.00034 2.69424 A1 2.05974 -0.00001 0.00000 -0.00069 -0.00070 2.05903 A2 2.09050 0.00014 0.00000 0.00113 0.00111 2.09161 A3 2.12018 -0.00016 0.00000 -0.00207 -0.00209 2.11809 A4 2.05910 -0.00001 0.00000 -0.00009 -0.00010 2.05900 A5 2.09353 0.00016 0.00000 -0.00189 -0.00190 2.09163 A6 2.11734 -0.00016 0.00000 0.00087 0.00085 2.11819 A7 2.11857 0.00005 0.00000 0.00058 0.00058 2.11915 A8 2.04486 -0.00004 0.00000 -0.00038 -0.00038 2.04448 A9 2.11964 -0.00001 0.00000 -0.00022 -0.00022 2.11942 A10 2.10488 -0.00003 0.00000 -0.00014 -0.00015 2.10473 A11 2.12272 0.00003 0.00000 0.00002 0.00003 2.12274 A12 2.05556 0.00000 0.00000 0.00014 0.00014 2.05570 A13 2.10476 -0.00003 0.00000 -0.00002 -0.00003 2.10473 A14 2.05565 0.00000 0.00000 0.00006 0.00006 2.05570 A15 2.12276 0.00003 0.00000 -0.00002 -0.00002 2.12274 A16 2.11842 0.00002 0.00000 0.00073 0.00073 2.11915 A17 2.04484 -0.00002 0.00000 -0.00033 -0.00033 2.04450 A18 2.11980 0.00000 0.00000 -0.00040 -0.00040 2.11940 A19 2.17461 -0.00049 0.00000 -0.00817 -0.00819 2.16642 A20 1.59815 -0.00039 0.00000 -0.00324 -0.00324 1.59491 A21 2.10999 0.00044 0.00000 0.00527 0.00526 2.11525 A22 1.45140 -0.00011 0.00000 -0.00528 -0.00532 1.44609 A23 1.94628 0.00016 0.00000 0.00498 0.00499 1.95127 A24 1.97723 0.00007 0.00000 0.00026 0.00026 1.97749 A25 2.17243 -0.00007 0.00000 -0.00530 -0.00530 2.16713 A26 1.59472 0.00014 0.00000 -0.00069 -0.00069 1.59403 A27 2.11083 -0.00004 0.00000 0.00444 0.00444 2.11527 A28 1.44290 -0.00011 0.00000 0.00173 0.00174 1.44463 A29 1.95036 0.00010 0.00000 0.00066 0.00066 1.95103 A30 1.98074 -0.00004 0.00000 -0.00214 -0.00214 1.97860 A31 1.27940 0.00015 0.00000 -0.00001 -0.00002 1.27938 A32 1.99228 -0.00004 0.00000 -0.00979 -0.00980 1.98247 A33 1.86122 -0.00008 0.00000 0.00751 0.00750 1.86872 A34 1.98977 -0.00024 0.00000 -0.00696 -0.00698 1.98279 A35 1.86069 0.00018 0.00000 0.00855 0.00854 1.86923 A36 2.24349 0.00007 0.00000 0.00080 0.00082 2.24431 D1 -0.00030 0.00000 0.00000 0.00066 0.00066 0.00036 D2 -2.97025 0.00012 0.00000 0.00777 0.00777 -2.96248 D3 2.97289 -0.00018 0.00000 -0.01024 -0.01025 2.96264 D4 0.00294 -0.00006 0.00000 -0.00313 -0.00313 -0.00020 D5 -0.03180 0.00002 0.00000 0.00601 0.00601 -0.02579 D6 3.12671 0.00003 0.00000 0.00638 0.00638 3.13309 D7 -3.00198 0.00017 0.00000 0.01678 0.01676 -2.98522 D8 0.15653 0.00018 0.00000 0.01715 0.01714 0.17367 D9 0.65065 -0.00025 0.00000 -0.00733 -0.00731 0.64334 D10 -0.79393 0.00012 0.00000 0.00085 0.00084 -0.79309 D11 -2.86224 0.00015 0.00000 0.00091 0.00091 -2.86133 D12 -2.66532 -0.00042 0.00000 -0.01846 -0.01844 -2.68377 D13 2.17328 -0.00005 0.00000 -0.01029 -0.01029 2.16299 D14 0.10497 -0.00002 0.00000 -0.01022 -0.01022 0.09475 D15 0.03236 -0.00003 0.00000 -0.00706 -0.00706 0.02529 D16 -3.12521 -0.00007 0.00000 -0.00842 -0.00842 -3.13363 D17 2.99985 -0.00012 0.00000 -0.01456 -0.01458 2.98527 D18 -0.15772 -0.00016 0.00000 -0.01592 -0.01593 -0.17365 D19 -0.64445 -0.00001 0.00000 0.00260 0.00260 -0.64185 D20 0.78757 -0.00005 0.00000 0.00460 0.00461 0.79218 D21 2.85807 -0.00002 0.00000 0.00309 0.00309 2.86116 D22 2.67463 0.00009 0.00000 0.01006 0.01007 2.68470 D23 -2.17654 0.00006 0.00000 0.01207 0.01208 -2.16446 D24 -0.10603 0.00009 0.00000 0.01055 0.01055 -0.09548 D25 -0.03312 0.00004 0.00000 0.00692 0.00692 -0.02619 D26 3.11748 -0.00003 0.00000 0.00306 0.00307 3.12054 D27 3.12513 0.00008 0.00000 0.00834 0.00834 3.13347 D28 -0.00745 0.00001 0.00000 0.00448 0.00448 -0.00297 D29 0.00017 -0.00002 0.00000 -0.00006 -0.00006 0.00011 D30 -3.13433 -0.00004 0.00000 -0.00208 -0.00208 -3.13642 D31 3.13310 0.00005 0.00000 0.00365 0.00365 3.13675 D32 -0.00141 0.00003 0.00000 0.00163 0.00163 0.00022 D33 0.03270 -0.00001 0.00000 -0.00647 -0.00648 0.02622 D34 -3.12654 -0.00003 0.00000 -0.00686 -0.00687 -3.13341 D35 -3.11626 0.00001 0.00000 -0.00438 -0.00437 -3.12063 D36 0.00769 -0.00001 0.00000 -0.00476 -0.00477 0.00292 D37 0.87794 -0.00042 0.00000 0.00083 0.00084 0.87878 D38 -1.03020 -0.00022 0.00000 0.00697 0.00696 -1.02324 D39 2.67244 -0.00018 0.00000 0.00819 0.00821 2.68064 D40 -1.29789 0.00002 0.00000 0.00840 0.00840 -1.28949 D41 3.07715 0.00022 0.00000 0.01453 0.01451 3.09167 D42 0.49660 0.00026 0.00000 0.01576 0.01576 0.51236 D43 3.05642 -0.00012 0.00000 0.00515 0.00516 3.06158 D44 1.14827 0.00009 0.00000 0.01129 0.01128 1.15955 D45 -1.43228 0.00013 0.00000 0.01251 0.01253 -1.41975 D46 -0.87479 -0.00016 0.00000 -0.00416 -0.00417 -0.87896 D47 1.03653 -0.00011 0.00000 -0.01387 -0.01386 1.02267 D48 -2.66998 -0.00007 0.00000 -0.01015 -0.01017 -2.68014 D49 1.29976 -0.00024 0.00000 -0.00952 -0.00953 1.29024 D50 -3.07210 -0.00019 0.00000 -0.01923 -0.01922 -3.09132 D51 -0.49542 -0.00015 0.00000 -0.01552 -0.01553 -0.51095 D52 -3.05352 -0.00018 0.00000 -0.00813 -0.00814 -3.06166 D53 -1.14220 -0.00013 0.00000 -0.01785 -0.01783 -1.16003 D54 1.43448 -0.00008 0.00000 -0.01413 -0.01414 1.42034 Item Value Threshold Converged? Maximum Force 0.001951 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.066480 0.001800 NO RMS Displacement 0.011564 0.001200 NO Predicted change in Energy=-3.666001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792539 0.739393 -0.379545 2 6 0 -0.778787 -0.719990 -0.414770 3 6 0 -1.967848 -1.426094 0.045108 4 6 0 -3.068096 -0.756843 0.466103 5 6 0 -3.081603 0.690640 0.501315 6 6 0 -1.994254 1.399984 0.113730 7 6 0 0.369208 1.439758 -0.600156 8 6 0 0.395499 -1.386745 -0.668547 9 1 0 -1.940032 -2.515348 0.020131 10 1 0 -3.965722 -1.281186 0.792315 11 1 0 -3.988627 1.181667 0.852429 12 1 0 -1.986772 2.489494 0.141822 13 1 0 1.133340 1.143341 -1.312465 14 1 0 1.154465 -1.041932 -1.364357 15 16 0 1.576361 0.004073 0.843434 16 8 0 1.063001 -0.031950 2.171102 17 8 0 2.936360 0.028039 0.416198 18 1 0 0.453128 2.486764 -0.332145 19 1 0 0.499341 -2.443630 -0.451203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459873 0.000000 3 C 2.500203 1.457374 0.000000 4 C 2.851667 2.453208 1.354872 0.000000 5 C 2.453183 2.851675 2.434981 1.447974 0.000000 6 C 1.457333 2.500192 2.827033 2.434996 1.354887 7 C 1.374349 2.452910 3.753838 4.216280 3.698988 8 C 2.452635 1.374013 2.469061 3.698742 4.215963 9 H 3.474165 2.181958 1.089896 2.136296 3.437016 10 H 3.940189 3.453774 2.137947 1.089534 2.180469 11 H 3.453743 3.940199 3.396429 2.180469 1.089533 12 H 2.181942 3.474163 3.916828 3.437022 2.136298 13 H 2.177733 2.816751 4.249984 4.942273 4.610909 14 H 2.816700 2.177802 3.447174 4.611060 4.942348 15 S 2.765512 2.766598 3.904371 4.721477 4.720704 16 O 3.247121 3.248433 3.955949 4.527521 4.526374 17 O 3.878649 3.879739 5.128691 6.055743 6.054929 18 H 2.146448 3.436235 4.616698 4.853576 4.051548 19 H 3.435946 2.146130 2.714540 4.051334 4.853256 6 7 8 9 10 6 C 0.000000 7 C 2.469244 0.000000 8 C 3.753496 2.827452 0.000000 9 H 3.916826 4.621711 2.683790 0.000000 10 H 3.396444 5.304162 4.600599 2.494564 0.000000 11 H 2.137957 4.600797 5.303835 4.307828 2.463693 12 H 1.089898 2.683863 4.621379 5.006540 4.307832 13 H 3.446990 1.085884 2.713001 4.960588 6.025684 14 H 4.249956 2.712824 1.085853 3.696441 5.561007 15 S 3.902605 2.366930 2.369577 4.403445 5.689393 16 O 3.953482 3.213587 3.216307 4.451084 5.361874 17 O 5.126858 3.100999 3.103911 5.514063 7.035217 18 H 2.714696 1.084018 3.888517 5.556298 5.915073 19 H 4.616333 3.888421 1.083986 2.485526 4.778536 11 12 13 14 15 11 H 0.000000 12 H 2.494553 0.000000 13 H 5.560825 3.696238 0.000000 14 H 6.025772 4.960536 2.185991 0.000000 15 S 5.688224 4.400624 2.478326 2.479206 0.000000 16 O 5.360103 4.447108 3.677158 3.678029 1.423917 17 O 7.033960 5.511014 2.735517 2.736853 1.425729 18 H 4.778669 2.485510 1.796804 3.742864 2.967726 19 H 5.914735 5.555911 3.743005 1.796606 2.971078 16 17 18 19 16 O 0.000000 17 O 2.567638 0.000000 18 H 3.603070 3.573764 0.000000 19 H 3.606992 3.577792 4.932048 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655614 0.728499 -0.645935 2 6 0 -0.656668 -0.731372 -0.643703 3 6 0 -1.803133 -1.413217 -0.056641 4 6 0 -2.854005 -0.722139 0.447101 5 6 0 -2.852803 0.725833 0.445148 6 6 0 -1.800831 1.413813 -0.060578 7 6 0 0.485940 1.411009 -0.992157 8 6 0 0.483541 -1.416439 -0.987969 9 1 0 -1.786322 -2.502983 -0.055300 10 1 0 -3.721363 -1.228708 0.869193 11 1 0 -3.719220 1.234982 0.866062 12 1 0 -1.782206 2.503551 -0.062111 13 1 0 1.177916 1.088626 -1.764415 14 1 0 1.176948 -1.097361 -1.760272 15 16 0 1.811227 0.000392 0.370242 16 8 0 1.423734 0.003627 1.740416 17 8 0 3.125570 -0.000563 -0.182212 18 1 0 0.602721 2.463612 -0.760888 19 1 0 0.598911 -2.468429 -0.753376 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054185 0.7009503 0.6544084 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 337.6996202549 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000584 0.001310 -0.000032 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400200934001E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-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 0.000021517 0.000096978 0.000027712 2 6 -0.000122351 0.000066157 0.000021296 3 6 -0.000020253 -0.000015160 0.000005187 4 6 -0.000007411 -0.000015756 0.000007153 5 6 -0.000002799 0.000016763 0.000016910 6 6 -0.000012067 0.000010722 -0.000007545 7 6 -0.000090365 -0.000100863 -0.000047273 8 6 0.000148168 -0.000022932 -0.000054706 9 1 0.000004557 -0.000001729 0.000001559 10 1 -0.000002224 0.000000645 0.000000610 11 1 -0.000003741 -0.000000308 -0.000003826 12 1 0.000003619 0.000001627 -0.000000534 13 1 0.000023634 0.000027577 -0.000026749 14 1 0.000009398 -0.000003684 -0.000007257 15 16 0.000055181 -0.000031596 0.000092574 16 8 -0.000008459 -0.000000578 -0.000002700 17 8 -0.000005573 -0.000005818 0.000002619 18 1 0.000000596 -0.000009581 -0.000013877 19 1 0.000008572 -0.000012464 -0.000011153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148168 RMS 0.000040623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159461 RMS 0.000022743 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 12 13 15 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 --- -0.03865 0.00385 0.00641 0.00665 0.00726 Eigenvalues --- 0.01235 0.01365 0.01647 0.01866 0.02227 Eigenvalues --- 0.02322 0.02663 0.02684 0.02756 0.02960 Eigenvalues --- 0.03256 0.03334 0.04100 0.04285 0.04513 Eigenvalues --- 0.04591 0.05274 0.05495 0.06467 0.10324 Eigenvalues --- 0.10639 0.10904 0.11080 0.11421 0.11725 Eigenvalues --- 0.14996 0.15350 0.16217 0.25742 0.25802 Eigenvalues --- 0.26250 0.26344 0.27049 0.27238 0.27704 Eigenvalues --- 0.28119 0.33697 0.40513 0.42463 0.48266 Eigenvalues --- 0.50048 0.51361 0.52988 0.53809 0.54427 Eigenvalues --- 0.72498 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.58321 -0.55463 0.25117 -0.23040 0.20128 D22 A31 A22 D42 A28 1 -0.19230 0.12524 0.11147 0.10992 0.10987 RFO step: Lambda0=4.920720965D-08 Lambda=-6.49668986D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119051 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75876 -0.00001 0.00000 -0.00007 -0.00007 2.75869 R2 2.75396 0.00002 0.00000 -0.00008 -0.00008 2.75388 R3 2.59714 -0.00006 0.00000 -0.00012 -0.00012 2.59702 R4 2.75404 0.00003 0.00000 -0.00013 -0.00013 2.75390 R5 2.59651 0.00016 0.00000 0.00061 0.00061 2.59712 R6 2.56034 0.00002 0.00000 0.00011 0.00011 2.56045 R7 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73627 0.00003 0.00000 0.00002 0.00002 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56037 0.00001 0.00000 0.00009 0.00009 2.56045 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.05202 0.00003 0.00000 0.00004 0.00004 2.05206 R14 4.47285 0.00008 0.00000 0.00109 0.00109 4.47394 R15 2.04850 -0.00001 0.00000 0.00000 0.00000 2.04849 R16 2.05196 0.00001 0.00000 0.00003 0.00003 2.05200 R17 4.47785 0.00001 0.00000 -0.00235 -0.00235 4.47550 R18 2.04844 0.00001 0.00000 0.00004 0.00004 2.04848 R19 2.69081 0.00000 0.00000 0.00004 0.00004 2.69086 R20 2.69424 -0.00001 0.00000 -0.00002 -0.00002 2.69421 A1 2.05903 0.00001 0.00000 0.00008 0.00008 2.05911 A2 2.09161 -0.00003 0.00000 -0.00065 -0.00065 2.09097 A3 2.11809 0.00002 0.00000 0.00052 0.00052 2.11861 A4 2.05900 0.00000 0.00000 0.00011 0.00011 2.05911 A5 2.09163 -0.00003 0.00000 -0.00056 -0.00056 2.09107 A6 2.11819 0.00002 0.00000 0.00036 0.00036 2.11856 A7 2.11915 -0.00001 0.00000 -0.00013 -0.00013 2.11903 A8 2.04448 0.00000 0.00000 0.00004 0.00004 2.04452 A9 2.11942 0.00001 0.00000 0.00009 0.00009 2.11951 A10 2.10473 0.00000 0.00000 0.00004 0.00004 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12274 A12 2.05570 0.00000 0.00000 -0.00003 -0.00003 2.05567 A13 2.10473 0.00000 0.00000 0.00004 0.00004 2.10477 A14 2.05570 0.00000 0.00000 -0.00003 -0.00003 2.05567 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11915 0.00000 0.00000 -0.00012 -0.00012 2.11903 A17 2.04450 0.00000 0.00000 0.00001 0.00001 2.04452 A18 2.11940 0.00001 0.00000 0.00010 0.00010 2.11950 A19 2.16642 0.00004 0.00000 0.00060 0.00060 2.16702 A20 1.59491 0.00004 0.00000 -0.00027 -0.00027 1.59464 A21 2.11525 -0.00004 0.00000 -0.00022 -0.00022 2.11503 A22 1.44609 0.00001 0.00000 0.00053 0.00053 1.44662 A23 1.95127 -0.00001 0.00000 -0.00043 -0.00043 1.95083 A24 1.97749 -0.00001 0.00000 0.00011 0.00011 1.97760 A25 2.16713 0.00001 0.00000 -0.00005 -0.00005 2.16708 A26 1.59403 0.00000 0.00000 0.00016 0.00016 1.59419 A27 2.11527 0.00000 0.00000 -0.00012 -0.00012 2.11515 A28 1.44463 0.00002 0.00000 0.00143 0.00143 1.44607 A29 1.95103 -0.00001 0.00000 -0.00014 -0.00014 1.95089 A30 1.97860 -0.00001 0.00000 -0.00066 -0.00066 1.97794 A31 1.27938 -0.00003 0.00000 -0.00050 -0.00050 1.27889 A32 1.98247 0.00001 0.00000 -0.00018 -0.00018 1.98230 A33 1.86872 0.00001 0.00000 0.00064 0.00064 1.86936 A34 1.98279 0.00003 0.00000 -0.00012 -0.00012 1.98266 A35 1.86923 -0.00002 0.00000 0.00026 0.00027 1.86950 A36 2.24431 0.00000 0.00000 -0.00020 -0.00020 2.24411 D1 0.00036 0.00000 0.00000 -0.00039 -0.00039 -0.00003 D2 -2.96248 0.00000 0.00000 0.00010 0.00010 -2.96238 D3 2.96264 0.00001 0.00000 -0.00060 -0.00060 2.96205 D4 -0.00020 0.00000 0.00000 -0.00011 -0.00011 -0.00030 D5 -0.02579 0.00000 0.00000 0.00086 0.00086 -0.02494 D6 3.13309 0.00000 0.00000 0.00080 0.00080 3.13389 D7 -2.98522 0.00000 0.00000 0.00119 0.00119 -2.98403 D8 0.17367 0.00000 0.00000 0.00114 0.00113 0.17480 D9 0.64334 0.00001 0.00000 0.00016 0.00016 0.64350 D10 -0.79309 -0.00002 0.00000 -0.00027 -0.00027 -0.79335 D11 -2.86133 -0.00001 0.00000 -0.00013 -0.00013 -2.86146 D12 -2.68377 0.00002 0.00000 -0.00010 -0.00010 -2.68387 D13 2.16299 -0.00001 0.00000 -0.00053 -0.00053 2.16246 D14 0.09475 -0.00001 0.00000 -0.00039 -0.00039 0.09436 D15 0.02529 0.00000 0.00000 -0.00031 -0.00031 0.02499 D16 -3.13363 0.00000 0.00000 -0.00018 -0.00018 -3.13381 D17 2.98527 -0.00001 0.00000 -0.00090 -0.00090 2.98437 D18 -0.17365 0.00000 0.00000 -0.00078 -0.00078 -0.17443 D19 -0.64185 0.00001 0.00000 -0.00066 -0.00066 -0.64251 D20 0.79218 0.00002 0.00000 0.00119 0.00119 0.79336 D21 2.86116 0.00001 0.00000 0.00045 0.00045 2.86160 D22 2.68470 0.00000 0.00000 -0.00012 -0.00012 2.68458 D23 -2.16446 0.00002 0.00000 0.00172 0.00172 -2.16274 D24 -0.09548 0.00001 0.00000 0.00098 0.00098 -0.09450 D25 -0.02619 0.00000 0.00000 0.00058 0.00058 -0.02561 D26 3.12054 0.00000 0.00000 0.00040 0.00040 3.12094 D27 3.13347 0.00000 0.00000 0.00045 0.00045 3.13392 D28 -0.00297 0.00000 0.00000 0.00026 0.00026 -0.00271 D29 0.00011 0.00000 0.00000 -0.00012 -0.00012 0.00000 D30 -3.13642 0.00000 0.00000 -0.00039 -0.00039 -3.13681 D31 3.13675 0.00000 0.00000 0.00006 0.00006 3.13681 D32 0.00022 0.00000 0.00000 -0.00021 -0.00021 0.00001 D33 0.02622 0.00000 0.00000 -0.00062 -0.00062 0.02560 D34 -3.13341 0.00000 0.00000 -0.00056 -0.00056 -3.13397 D35 -3.12063 0.00000 0.00000 -0.00033 -0.00033 -3.12097 D36 0.00292 0.00000 0.00000 -0.00027 -0.00027 0.00265 D37 0.87878 0.00005 0.00000 0.00113 0.00113 0.87992 D38 -1.02324 0.00004 0.00000 0.00142 0.00142 -1.02183 D39 2.68064 0.00002 0.00000 0.00114 0.00114 2.68178 D40 -1.28949 0.00001 0.00000 0.00052 0.00052 -1.28897 D41 3.09167 0.00000 0.00000 0.00081 0.00081 3.09247 D42 0.51236 -0.00001 0.00000 0.00053 0.00053 0.51290 D43 3.06158 0.00003 0.00000 0.00077 0.00077 3.06235 D44 1.15955 0.00001 0.00000 0.00105 0.00105 1.16060 D45 -1.41975 0.00000 0.00000 0.00078 0.00078 -1.41897 D46 -0.87896 0.00000 0.00000 -0.00099 -0.00099 -0.87994 D47 1.02267 -0.00001 0.00000 -0.00134 -0.00134 1.02133 D48 -2.68014 0.00000 0.00000 -0.00149 -0.00149 -2.68163 D49 1.29024 0.00000 0.00000 -0.00114 -0.00114 1.28910 D50 -3.09132 -0.00001 0.00000 -0.00150 -0.00150 -3.09282 D51 -0.51095 0.00000 0.00000 -0.00164 -0.00164 -0.51259 D52 -3.06166 0.00000 0.00000 -0.00071 -0.00071 -3.06238 D53 -1.16003 -0.00001 0.00000 -0.00107 -0.00107 -1.16110 D54 1.42034 0.00000 0.00000 -0.00122 -0.00122 1.41912 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005435 0.001800 NO RMS Displacement 0.001191 0.001200 YES Predicted change in Energy=-3.002782D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792812 0.739700 -0.380177 2 6 0 -0.778872 -0.719649 -0.415253 3 6 0 -1.967453 -1.425981 0.045292 4 6 0 -3.067477 -0.756793 0.467156 5 6 0 -3.081306 0.690708 0.501922 6 6 0 -1.994454 1.400265 0.113178 7 6 0 0.369244 1.439395 -0.600892 8 6 0 0.396131 -1.385760 -0.669144 9 1 0 -1.939488 -2.515225 0.020225 10 1 0 -3.964731 -1.281221 0.794256 11 1 0 -3.988258 1.181599 0.853418 12 1 0 -1.987332 2.489793 0.140409 13 1 0 1.133557 1.143021 -1.313056 14 1 0 1.154549 -1.040675 -1.365442 15 16 0 1.575251 0.003130 0.844022 16 8 0 1.060125 -0.033261 2.171020 17 8 0 2.935894 0.026633 0.418856 18 1 0 0.453414 2.486448 -0.333146 19 1 0 0.500445 -2.442693 -0.452147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459838 0.000000 3 C 2.500196 1.457303 0.000000 4 C 2.851590 2.453108 1.354929 0.000000 5 C 2.453101 2.851582 2.435067 1.447985 0.000000 6 C 1.457288 2.500184 2.827191 2.435073 1.354932 7 C 1.374286 2.452367 3.753410 4.216043 3.699057 8 C 2.452482 1.374335 2.469527 3.699102 4.216122 9 H 3.474151 2.181917 1.089891 2.136395 3.437118 10 H 3.940112 3.453690 2.137995 1.089534 2.180459 11 H 3.453680 3.940106 3.396498 2.180459 1.089535 12 H 2.181906 3.474142 3.916980 3.437121 2.136394 13 H 2.178034 2.816554 4.249841 4.942382 4.611269 14 H 2.816505 2.178080 3.447539 4.611345 4.942389 15 S 2.765668 2.765877 3.902701 4.719579 4.719462 16 O 3.246452 3.246821 3.952799 4.523687 4.523435 17 O 3.879454 3.879711 5.127616 6.054465 6.054303 18 H 2.146257 3.435743 4.616374 4.853428 4.051699 19 H 3.435887 2.146367 2.715082 4.051844 4.853596 6 7 8 9 10 6 C 0.000000 7 C 2.469513 0.000000 8 C 3.753514 2.826108 0.000000 9 H 3.916979 4.621152 2.684406 0.000000 10 H 3.396502 5.303916 4.601042 2.494694 0.000000 11 H 2.137995 4.601011 5.303998 4.307920 2.463643 12 H 1.089891 2.684458 4.621275 5.006689 4.307920 13 H 3.447430 1.085905 2.711670 4.960243 6.025799 14 H 4.249792 2.711456 1.085870 3.696950 5.561402 15 S 3.902424 2.367507 2.368335 4.401606 5.687128 16 O 3.952235 3.213959 3.215070 4.447892 5.357430 17 O 5.127244 3.102173 3.103062 5.512649 7.033493 18 H 2.714969 1.084016 3.887180 5.555860 5.914927 19 H 4.616540 3.887152 1.084010 2.486296 4.779156 11 12 13 14 15 11 H 0.000000 12 H 2.494686 0.000000 13 H 5.561303 3.696797 0.000000 14 H 6.025804 4.960163 2.184426 0.000000 15 S 5.686960 4.401200 2.479401 2.479567 0.000000 16 O 5.357064 4.447042 3.678018 3.678365 1.423939 17 O 7.033255 5.512064 2.737564 2.737893 1.425717 18 H 4.779018 2.486264 1.796556 3.741367 2.968352 19 H 5.915104 5.556040 3.741570 1.796557 2.969396 16 17 18 19 16 O 0.000000 17 O 2.567523 0.000000 18 H 3.603871 3.574759 0.000000 19 H 3.605497 3.575980 4.930802 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655929 0.729526 -0.645955 2 6 0 -0.656166 -0.730311 -0.645274 3 6 0 -1.801777 -1.413531 -0.058319 4 6 0 -2.852612 -0.723520 0.447116 5 6 0 -2.852381 0.724464 0.446415 6 6 0 -1.801326 1.413659 -0.059681 7 6 0 0.485614 1.412241 -0.991562 8 6 0 0.485023 -1.413866 -0.990581 9 1 0 -1.784367 -2.503283 -0.058338 10 1 0 -3.719282 -1.231008 0.869516 11 1 0 -3.718887 1.232635 0.868335 12 1 0 -1.783599 2.503406 -0.060784 13 1 0 1.177883 1.091084 -1.764098 14 1 0 1.177669 -1.093342 -1.762992 15 16 0 1.810539 0.000077 0.370588 16 8 0 1.421288 0.001204 1.740290 17 8 0 3.125686 -0.000106 -0.179918 18 1 0 0.602187 2.464663 -0.759375 19 1 0 0.601284 -2.466139 -0.757594 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0050864 0.7011972 0.6547435 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 337.7159627272 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000633 0.000109 -0.000137 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400178521016E-02 A.U. after 12 cycles NFock= 11 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 -0.000013828 -0.000045503 0.000017757 2 6 0.000046482 -0.000021674 -0.000022950 3 6 -0.000007582 0.000009924 -0.000004711 4 6 0.000013637 -0.000001385 -0.000007049 5 6 0.000012649 0.000001906 -0.000006653 6 6 -0.000012888 -0.000007359 -0.000005057 7 6 0.000019746 0.000057114 -0.000004714 8 6 -0.000042942 0.000008513 0.000044561 9 1 0.000000805 0.000001226 0.000008559 10 1 0.000000938 -0.000000647 -0.000001999 11 1 0.000000530 0.000000696 -0.000003222 12 1 0.000001719 -0.000001438 0.000010667 13 1 -0.000008077 -0.000010165 0.000006768 14 1 -0.000009560 0.000006970 -0.000002992 15 16 -0.000008089 -0.000000337 -0.000021560 16 8 -0.000002478 -0.000003921 -0.000001681 17 8 0.000002117 -0.000003138 -0.000001849 18 1 0.000007487 0.000005898 -0.000001857 19 1 -0.000000666 0.000003322 -0.000002018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057114 RMS 0.000016456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056539 RMS 0.000008888 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 12 13 15 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 --- -0.03899 0.00511 0.00642 0.00683 0.00757 Eigenvalues --- 0.01236 0.01370 0.01720 0.01906 0.02237 Eigenvalues --- 0.02322 0.02672 0.02695 0.02757 0.02967 Eigenvalues --- 0.03225 0.03313 0.04112 0.04351 0.04482 Eigenvalues --- 0.04751 0.05305 0.05526 0.06486 0.10333 Eigenvalues --- 0.10734 0.10905 0.11129 0.11420 0.11728 Eigenvalues --- 0.14998 0.15353 0.16229 0.25750 0.25809 Eigenvalues --- 0.26257 0.26345 0.27049 0.27261 0.27703 Eigenvalues --- 0.28119 0.33701 0.40554 0.42999 0.48330 Eigenvalues --- 0.50049 0.51360 0.53108 0.53970 0.54508 Eigenvalues --- 0.72566 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.57583 -0.55183 0.26016 -0.23127 0.21015 D22 A31 A22 D42 A28 1 -0.18741 0.12614 0.11666 0.11518 0.11106 RFO step: Lambda0=2.472082938D-09 Lambda=-9.54867263D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040116 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75869 0.00000 0.00000 0.00001 0.00001 2.75871 R2 2.75388 0.00000 0.00000 0.00003 0.00003 2.75390 R3 2.59702 0.00003 0.00000 0.00000 0.00000 2.59703 R4 2.75390 -0.00001 0.00000 0.00001 0.00001 2.75391 R5 2.59712 -0.00006 0.00000 -0.00010 -0.00010 2.59702 R6 2.56045 -0.00002 0.00000 -0.00003 -0.00003 2.56042 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 -0.00001 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56045 -0.00002 0.00000 -0.00003 -0.00003 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05206 -0.00001 0.00000 -0.00003 -0.00003 2.05204 R14 4.47394 0.00000 0.00000 0.00082 0.00082 4.47476 R15 2.04849 0.00001 0.00000 -0.00002 -0.00002 2.04847 R16 2.05200 0.00000 0.00000 0.00003 0.00003 2.05203 R17 4.47550 -0.00001 0.00000 -0.00056 -0.00056 4.47495 R18 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R19 2.69086 0.00000 0.00000 -0.00001 -0.00001 2.69085 R20 2.69421 0.00000 0.00000 0.00000 0.00000 2.69422 A1 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A2 2.09097 0.00001 0.00000 0.00016 0.00016 2.09113 A3 2.11861 0.00000 0.00000 -0.00009 -0.00009 2.11852 A4 2.05911 0.00000 0.00000 -0.00002 -0.00002 2.05909 A5 2.09107 0.00001 0.00000 0.00009 0.00009 2.09116 A6 2.11856 -0.00001 0.00000 -0.00005 -0.00005 2.11851 A7 2.11903 0.00000 0.00000 0.00002 0.00002 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11951 0.00000 0.00000 -0.00002 -0.00002 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10476 A14 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A18 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A19 2.16702 -0.00002 0.00000 -0.00015 -0.00015 2.16688 A20 1.59464 -0.00002 0.00000 -0.00022 -0.00022 1.59442 A21 2.11503 0.00002 0.00000 0.00019 0.00019 2.11521 A22 1.44662 0.00000 0.00000 -0.00046 -0.00046 1.44616 A23 1.95083 0.00000 0.00000 0.00008 0.00008 1.95092 A24 1.97760 0.00001 0.00000 0.00028 0.00028 1.97788 A25 2.16708 -0.00001 0.00000 -0.00017 -0.00017 2.16692 A26 1.59419 0.00000 0.00000 0.00017 0.00017 1.59436 A27 2.11515 0.00000 0.00000 0.00006 0.00006 2.11521 A28 1.44607 0.00000 0.00000 0.00007 0.00007 1.44613 A29 1.95089 0.00000 0.00000 0.00002 0.00002 1.95091 A30 1.97794 0.00000 0.00000 -0.00004 -0.00004 1.97790 A31 1.27889 0.00001 0.00000 0.00010 0.00010 1.27899 A32 1.98230 0.00000 0.00000 0.00021 0.00021 1.98250 A33 1.86936 0.00000 0.00000 0.00006 0.00006 1.86941 A34 1.98266 -0.00001 0.00000 -0.00032 -0.00032 1.98235 A35 1.86950 0.00000 0.00000 -0.00009 -0.00009 1.86941 A36 2.24411 0.00000 0.00000 0.00006 0.00006 2.24417 D1 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D2 -2.96238 0.00000 0.00000 -0.00009 -0.00009 -2.96248 D3 2.96205 0.00000 0.00000 0.00035 0.00035 2.96240 D4 -0.00030 0.00000 0.00000 0.00024 0.00024 -0.00006 D5 -0.02494 0.00000 0.00000 -0.00043 -0.00043 -0.02537 D6 3.13389 0.00000 0.00000 -0.00047 -0.00047 3.13342 D7 -2.98403 -0.00001 0.00000 -0.00080 -0.00080 -2.98482 D8 0.17480 -0.00001 0.00000 -0.00084 -0.00084 0.17396 D9 0.64350 -0.00001 0.00000 -0.00057 -0.00057 0.64294 D10 -0.79335 0.00001 0.00000 0.00013 0.00013 -0.79322 D11 -2.86146 0.00000 0.00000 -0.00013 -0.00013 -2.86158 D12 -2.68387 0.00000 0.00000 -0.00021 -0.00021 -2.68408 D13 2.16246 0.00001 0.00000 0.00049 0.00049 2.16295 D14 0.09436 0.00000 0.00000 0.00023 0.00023 0.09459 D15 0.02499 0.00000 0.00000 0.00040 0.00040 0.02538 D16 -3.13381 0.00000 0.00000 0.00044 0.00044 -3.13337 D17 2.98437 0.00000 0.00000 0.00052 0.00052 2.98488 D18 -0.17443 0.00000 0.00000 0.00057 0.00057 -0.17386 D19 -0.64251 -0.00001 0.00000 -0.00032 -0.00032 -0.64283 D20 0.79336 -0.00001 0.00000 -0.00011 -0.00011 0.79325 D21 2.86160 0.00000 0.00000 -0.00002 -0.00002 2.86158 D22 2.68458 0.00000 0.00000 -0.00043 -0.00043 2.68414 D23 -2.16274 -0.00001 0.00000 -0.00022 -0.00022 -2.16296 D24 -0.09450 0.00000 0.00000 -0.00013 -0.00013 -0.09463 D25 -0.02561 0.00000 0.00000 -0.00040 -0.00040 -0.02601 D26 3.12094 0.00000 0.00000 -0.00025 -0.00025 3.12069 D27 3.13392 0.00000 0.00000 -0.00045 -0.00045 3.13347 D28 -0.00271 0.00000 0.00000 -0.00030 -0.00030 -0.00301 D29 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D30 -3.13681 0.00000 0.00000 0.00010 0.00010 -3.13670 D31 3.13681 0.00000 0.00000 -0.00017 -0.00017 3.13664 D32 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D33 0.02560 0.00000 0.00000 0.00045 0.00045 0.02605 D34 -3.13397 0.00000 0.00000 0.00049 0.00049 -3.13347 D35 -3.12097 0.00000 0.00000 0.00031 0.00031 -3.12065 D36 0.00265 0.00000 0.00000 0.00035 0.00035 0.00300 D37 0.87992 -0.00002 0.00000 -0.00017 -0.00017 0.87974 D38 -1.02183 -0.00001 0.00000 0.00018 0.00018 -1.02165 D39 2.68178 -0.00001 0.00000 -0.00026 -0.00026 2.68153 D40 -1.28897 0.00000 0.00000 -0.00008 -0.00008 -1.28905 D41 3.09247 0.00000 0.00000 0.00027 0.00027 3.09274 D42 0.51290 0.00000 0.00000 -0.00016 -0.00016 0.51273 D43 3.06235 0.00000 0.00000 0.00001 0.00001 3.06236 D44 1.16060 0.00000 0.00000 0.00036 0.00036 1.16097 D45 -1.41897 0.00000 0.00000 -0.00007 -0.00007 -1.41904 D46 -0.87994 0.00000 0.00000 0.00019 0.00019 -0.87975 D47 1.02133 0.00001 0.00000 0.00051 0.00051 1.02184 D48 -2.68163 0.00000 0.00000 0.00008 0.00008 -2.68154 D49 1.28910 -0.00001 0.00000 0.00000 0.00000 1.28909 D50 -3.09282 0.00000 0.00000 0.00031 0.00031 -3.09250 D51 -0.51259 -0.00001 0.00000 -0.00011 -0.00011 -0.51270 D52 -3.06238 0.00000 0.00000 0.00005 0.00005 -3.06233 D53 -1.16110 0.00000 0.00000 0.00036 0.00036 -1.16074 D54 1.41912 0.00000 0.00000 -0.00006 -0.00006 1.41906 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001354 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-4.650760D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3675 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3683 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9785 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8037 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3876 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9785 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8096 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3843 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4112 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1422 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.439 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5943 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6238 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7813 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5946 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7813 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4115 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1423 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4385 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1613 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3664 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1821 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8852 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7745 -DE/DX = 0.0 ! ! A24 A(15,7,18) 113.3081 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1647 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3403 -DE/DX = 0.0 ! ! A27 A(2,8,19) 121.1891 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8535 -DE/DX = 0.0 ! ! A29 A(14,8,19) 111.7779 -DE/DX = 0.0 ! ! A30 A(15,8,19) 113.3275 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2748 -DE/DX = 0.0 ! ! A32 A(7,15,16) 113.5772 -DE/DX = 0.0 ! ! A33 A(7,15,17) 107.1064 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5983 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1144 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5781 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0018 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.732 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7128 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0174 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4288 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5587 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -170.9721 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 10.0155 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.87 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4558 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9493 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7743 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.8999 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4063 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4316 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5541 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 170.9916 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9941 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8131 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4564 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9578 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.8148 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9157 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4142 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4676 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8167 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5605 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1553 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0003 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7258 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7261 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0006 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.467 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.563 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8181 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1519 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4155 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -58.5463 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 153.655 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8526 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 177.1856 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 29.3868 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 175.4595 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) 66.4977 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) -81.301 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.417 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.5179 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.646 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8598 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -177.2053 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -29.3692 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -175.4612 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) -66.5263 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) 81.3098 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792812 0.739700 -0.380177 2 6 0 -0.778872 -0.719649 -0.415253 3 6 0 -1.967453 -1.425981 0.045292 4 6 0 -3.067477 -0.756793 0.467156 5 6 0 -3.081306 0.690708 0.501922 6 6 0 -1.994454 1.400265 0.113178 7 6 0 0.369244 1.439395 -0.600892 8 6 0 0.396131 -1.385760 -0.669144 9 1 0 -1.939488 -2.515225 0.020225 10 1 0 -3.964731 -1.281221 0.794256 11 1 0 -3.988258 1.181599 0.853418 12 1 0 -1.987332 2.489793 0.140409 13 1 0 1.133557 1.143021 -1.313056 14 1 0 1.154549 -1.040675 -1.365442 15 16 0 1.575251 0.003130 0.844022 16 8 0 1.060125 -0.033261 2.171020 17 8 0 2.935894 0.026633 0.418856 18 1 0 0.453414 2.486448 -0.333146 19 1 0 0.500445 -2.442693 -0.452147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459838 0.000000 3 C 2.500196 1.457303 0.000000 4 C 2.851590 2.453108 1.354929 0.000000 5 C 2.453101 2.851582 2.435067 1.447985 0.000000 6 C 1.457288 2.500184 2.827191 2.435073 1.354932 7 C 1.374286 2.452367 3.753410 4.216043 3.699057 8 C 2.452482 1.374335 2.469527 3.699102 4.216122 9 H 3.474151 2.181917 1.089891 2.136395 3.437118 10 H 3.940112 3.453690 2.137995 1.089534 2.180459 11 H 3.453680 3.940106 3.396498 2.180459 1.089535 12 H 2.181906 3.474142 3.916980 3.437121 2.136394 13 H 2.178034 2.816554 4.249841 4.942382 4.611269 14 H 2.816505 2.178080 3.447539 4.611345 4.942389 15 S 2.765668 2.765877 3.902701 4.719579 4.719462 16 O 3.246452 3.246821 3.952799 4.523687 4.523435 17 O 3.879454 3.879711 5.127616 6.054465 6.054303 18 H 2.146257 3.435743 4.616374 4.853428 4.051699 19 H 3.435887 2.146367 2.715082 4.051844 4.853596 6 7 8 9 10 6 C 0.000000 7 C 2.469513 0.000000 8 C 3.753514 2.826108 0.000000 9 H 3.916979 4.621152 2.684406 0.000000 10 H 3.396502 5.303916 4.601042 2.494694 0.000000 11 H 2.137995 4.601011 5.303998 4.307920 2.463643 12 H 1.089891 2.684458 4.621275 5.006689 4.307920 13 H 3.447430 1.085905 2.711670 4.960243 6.025799 14 H 4.249792 2.711456 1.085870 3.696950 5.561402 15 S 3.902424 2.367507 2.368335 4.401606 5.687128 16 O 3.952235 3.213959 3.215070 4.447892 5.357430 17 O 5.127244 3.102173 3.103062 5.512649 7.033493 18 H 2.714969 1.084016 3.887180 5.555860 5.914927 19 H 4.616540 3.887152 1.084010 2.486296 4.779156 11 12 13 14 15 11 H 0.000000 12 H 2.494686 0.000000 13 H 5.561303 3.696797 0.000000 14 H 6.025804 4.960163 2.184426 0.000000 15 S 5.686960 4.401200 2.479401 2.479567 0.000000 16 O 5.357064 4.447042 3.678018 3.678365 1.423939 17 O 7.033255 5.512064 2.737564 2.737893 1.425717 18 H 4.779018 2.486264 1.796556 3.741367 2.968352 19 H 5.915104 5.556040 3.741570 1.796557 2.969396 16 17 18 19 16 O 0.000000 17 O 2.567523 0.000000 18 H 3.603871 3.574759 0.000000 19 H 3.605497 3.575980 4.930802 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655929 0.729526 -0.645955 2 6 0 -0.656166 -0.730311 -0.645274 3 6 0 -1.801777 -1.413531 -0.058319 4 6 0 -2.852612 -0.723520 0.447116 5 6 0 -2.852381 0.724464 0.446415 6 6 0 -1.801326 1.413659 -0.059681 7 6 0 0.485614 1.412241 -0.991562 8 6 0 0.485023 -1.413866 -0.990581 9 1 0 -1.784367 -2.503283 -0.058338 10 1 0 -3.719282 -1.231008 0.869516 11 1 0 -3.718887 1.232635 0.868335 12 1 0 -1.783599 2.503406 -0.060784 13 1 0 1.177883 1.091084 -1.764098 14 1 0 1.177669 -1.093342 -1.762992 15 16 0 1.810539 0.000077 0.370588 16 8 0 1.421288 0.001204 1.740290 17 8 0 3.125686 -0.000106 -0.179918 18 1 0 0.602187 2.464663 -0.759375 19 1 0 0.601284 -2.466139 -0.757594 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0050864 0.7011972 0.6547435 ********************************************************************** 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 -- -1.17910 -1.10952 -1.09178 -1.03167 -0.99731 Alpha occ. eigenvalues -- -0.91013 -0.85897 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60119 -0.55497 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52191 -0.51225 Alpha occ. eigenvalues -- -0.48190 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39889 -0.32947 -0.32941 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04676 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14857 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09178 -1.03167 -0.99731 1 1 C 1S 0.06069 0.41307 -0.05964 -0.25030 0.30062 2 1PX 0.02544 -0.02942 0.00347 -0.18559 -0.00028 3 1PY -0.01003 -0.06032 0.00583 0.02709 0.20440 4 1PZ 0.00351 0.03340 0.00415 0.06582 0.01894 5 2 C 1S 0.06065 0.41301 -0.05965 -0.25013 -0.30083 6 1PX 0.02542 -0.02942 0.00347 -0.18556 0.00027 7 1PY 0.01005 0.06040 -0.00582 -0.02708 0.20436 8 1PZ 0.00349 0.03333 0.00416 0.06586 -0.01907 9 3 C 1S 0.01806 0.32669 -0.04906 0.17475 -0.38236 10 1PX 0.00965 0.01730 0.00022 -0.15213 -0.03738 11 1PY 0.00713 0.11649 -0.01666 0.06361 -0.00330 12 1PZ -0.00276 -0.00818 0.00172 0.06943 0.01756 13 4 C 1S 0.00848 0.29613 -0.04788 0.38782 -0.17273 14 1PX 0.00569 0.09894 -0.01418 0.03799 -0.07630 15 1PY 0.00161 0.04473 -0.00723 0.06441 0.11996 16 1PZ -0.00227 -0.04789 0.00740 -0.01988 0.03665 17 5 C 1S 0.00848 0.29614 -0.04787 0.38776 0.17290 18 1PX 0.00570 0.09893 -0.01417 0.03794 0.07633 19 1PY -0.00162 -0.04480 0.00724 -0.06448 0.11987 20 1PZ -0.00227 -0.04785 0.00739 -0.01980 -0.03676 21 6 C 1S 0.01807 0.32673 -0.04905 0.17459 0.38239 22 1PX 0.00966 0.01728 0.00023 -0.15219 0.03729 23 1PY -0.00713 -0.11650 0.01666 -0.06349 -0.00334 24 1PZ -0.00276 -0.00807 0.00170 0.06951 -0.01751 25 7 C 1S 0.06755 0.19941 -0.05043 -0.31650 0.30258 26 1PX 0.00851 -0.08857 -0.00021 0.05483 -0.09977 27 1PY -0.02723 -0.06516 0.01344 0.07965 0.00194 28 1PZ 0.01852 0.02936 0.00668 -0.00872 0.03425 29 8 C 1S 0.06744 0.19934 -0.05043 -0.31629 -0.30278 30 1PX 0.00849 -0.08850 -0.00020 0.05472 0.09980 31 1PY 0.02723 0.06521 -0.01343 -0.07968 0.00180 32 1PZ 0.01846 0.02932 0.00666 -0.00865 -0.03429 33 9 H 1S 0.00608 0.09958 -0.01540 0.04590 -0.17474 34 10 H 1S 0.00150 0.08380 -0.01419 0.14413 -0.06971 35 11 H 1S 0.00150 0.08380 -0.01418 0.14411 0.06979 36 12 H 1S 0.00609 0.09960 -0.01540 0.04582 0.17475 37 13 H 1S 0.03845 0.06966 -0.03631 -0.14308 0.09378 38 14 H 1S 0.03841 0.06964 -0.03631 -0.14302 -0.09387 39 15 S 1S 0.63389 -0.02777 -0.00742 -0.02252 -0.00002 40 1PX 0.15139 -0.12084 -0.30242 0.09623 0.00000 41 1PY 0.00020 0.00002 0.00024 0.00000 0.04854 42 1PZ 0.14325 0.00139 0.36656 0.07502 -0.00005 43 1D 0 0.04150 0.00560 0.07701 0.00422 0.00000 44 1D+1 -0.07305 0.01518 0.00925 -0.01605 0.00001 45 1D-1 0.00009 0.00000 0.00008 0.00002 -0.00367 46 1D+2 0.05206 -0.01261 -0.04378 0.00717 0.00000 47 1D-2 -0.00004 0.00000 -0.00001 0.00000 -0.00448 48 16 O 1S 0.44563 0.02146 0.58786 0.06690 -0.00004 49 1PX 0.09700 -0.01912 0.02879 0.02637 -0.00001 50 1PY -0.00019 0.00000 -0.00016 -0.00002 0.01148 51 1PZ -0.24610 -0.00879 -0.18223 -0.00623 0.00000 52 17 O 1S 0.42851 -0.15845 -0.57013 0.08781 0.00000 53 1PX -0.22788 0.04868 0.17945 -0.00867 0.00000 54 1PY 0.00007 -0.00001 0.00000 0.00000 0.01147 55 1PZ 0.12367 -0.03186 -0.04350 0.03045 -0.00001 56 18 H 1S 0.02311 0.06509 -0.01687 -0.10633 0.14074 57 19 H 1S 0.02306 0.06506 -0.01687 -0.10624 -0.14080 6 7 8 9 10 O O O O O Eigenvalues -- -0.91013 -0.85897 -0.78217 -0.73673 -0.73125 1 1 C 1S -0.13115 -0.19810 -0.20639 0.21141 -0.02908 2 1PX -0.15861 0.21370 -0.04178 -0.13347 -0.03388 3 1PY -0.08662 0.07061 0.31045 0.12620 -0.04724 4 1PZ 0.05867 -0.08261 0.03351 0.06253 0.05947 5 2 C 1S 0.13127 -0.19804 -0.20640 -0.21127 -0.03000 6 1PX 0.15855 0.21369 -0.04188 0.13366 -0.03322 7 1PY -0.08671 -0.07080 -0.31040 0.12589 0.04785 8 1PZ -0.05863 -0.08257 0.03379 -0.06295 0.05911 9 3 C 1S -0.28196 -0.18684 0.29078 -0.12667 0.03930 10 1PX 0.16703 -0.14963 -0.01813 -0.26158 -0.01144 11 1PY -0.01305 -0.01747 -0.19785 0.01181 0.01233 12 1PZ -0.07700 0.07991 0.01361 0.13111 0.01585 13 4 C 1S -0.28039 0.29487 -0.10219 0.24453 -0.03328 14 1PX -0.06401 -0.15309 0.10907 -0.06771 0.05657 15 1PY 0.18573 0.11625 -0.20266 -0.15075 -0.03159 16 1PZ 0.03178 0.07639 -0.05052 0.03400 -0.02274 17 5 C 1S 0.28031 0.29493 -0.10219 -0.24437 -0.03439 18 1PX 0.06409 -0.15312 0.10913 0.06740 0.05691 19 1PY 0.18570 -0.11609 0.20257 -0.15096 0.03087 20 1PZ -0.03198 0.07650 -0.05072 -0.03375 -0.02293 21 6 C 1S 0.28199 -0.18681 0.29079 0.12647 0.03992 22 1PX -0.16698 -0.14968 -0.01806 0.26163 -0.01027 23 1PY -0.01292 0.01759 0.19787 0.01165 -0.01226 24 1PZ 0.07697 0.07992 0.01341 -0.13119 0.01527 25 7 C 1S -0.35980 0.28074 0.16837 -0.24317 -0.08892 26 1PX 0.03077 0.10643 0.06152 -0.20072 0.06951 27 1PY -0.00320 0.00999 0.17411 -0.06861 -0.05518 28 1PZ -0.00222 -0.04933 -0.01190 0.08749 0.04813 29 8 C 1S 0.35984 0.28081 0.16838 0.24362 -0.08775 30 1PX -0.03079 0.10640 0.06145 0.20039 0.07036 31 1PY -0.00316 -0.01007 -0.17413 -0.06901 0.05482 32 1PZ 0.00225 -0.04932 -0.01175 -0.08769 0.04758 33 9 H 1S -0.11674 -0.07306 0.24977 -0.06688 0.00905 34 10 H 1S -0.13798 0.18815 -0.05355 0.19411 -0.03953 35 11 H 1S 0.13794 0.18818 -0.05355 -0.19392 -0.04043 36 12 H 1S 0.11675 -0.07305 0.24978 0.06682 0.00938 37 13 H 1S -0.14828 0.19270 0.08308 -0.20655 -0.02142 38 14 H 1S 0.14830 0.19274 0.08307 0.20670 -0.02041 39 15 S 1S -0.00002 0.09480 0.00703 -0.00116 0.50448 40 1PX 0.00005 -0.08006 0.00407 0.00020 -0.06769 41 1PY -0.06998 0.00000 0.00004 -0.09161 -0.00027 42 1PZ 0.00009 -0.07206 -0.00411 0.00024 -0.05754 43 1D 0 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29 8 C 1S 1.13338 30 1PX 1.05870 31 1PY 1.13166 32 1PZ 1.08881 33 9 H 1S 0.84452 34 10 H 1S 0.84977 35 11 H 1S 0.84978 36 12 H 1S 0.84451 37 13 H 1S 0.82427 38 14 H 1S 0.82432 39 15 S 1S 1.80169 40 1PX 0.81605 41 1PY 0.75528 42 1PZ 0.80754 43 1D 0 0.10729 44 1D+1 0.20227 45 1D-1 0.05504 46 1D+2 0.06775 47 1D-2 0.04653 48 16 O 1S 1.87481 49 1PX 1.66809 50 1PY 1.63621 51 1PZ 1.46484 52 17 O 1S 1.87419 53 1PX 1.51506 54 1PY 1.64444 55 1PZ 1.63922 56 18 H 1S 0.83411 57 19 H 1S 0.83414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948751 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948867 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172144 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125532 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125476 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172196 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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0.000000 7 C 4.412764 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412560 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844519 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849776 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844512 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824272 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824315 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659441 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643944 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672908 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834115 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834136 Mulliken charges: 1 1 C 0.051249 2 C 0.051133 3 C -0.172144 4 C -0.125532 5 C -0.125476 6 C -0.172196 7 C -0.412764 8 C -0.412560 9 H 0.155481 10 H 0.150228 11 H 0.150224 12 H 0.155488 13 H 0.175728 14 H 0.175685 15 S 1.340559 16 O -0.643944 17 O -0.672908 18 H 0.165885 19 H 0.165864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051249 2 C 0.051133 3 C -0.016663 4 C 0.024696 5 C 0.024748 6 C -0.016707 7 C -0.071151 8 C -0.071011 15 S 1.340559 16 O -0.643944 17 O -0.672908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2213 Y= -0.0025 Z= -1.9534 Tot= 3.7673 N-N= 3.377159627272D+02 E-N=-6.035309365725D+02 KE=-3.434130102745D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179097 -0.911283 2 O -1.109515 -1.101010 3 O -1.091782 -0.871276 4 O -1.031670 -1.024895 5 O -0.997313 -1.002852 6 O -0.910130 -0.910243 7 O -0.858975 -0.859483 8 O -0.782174 -0.777058 9 O -0.736732 -0.735605 10 O -0.731252 -0.607871 11 O -0.640868 -0.624416 12 O -0.619883 -0.575846 13 O -0.601192 -0.606865 14 O -0.554970 -0.472116 15 O -0.552544 -0.403006 16 O -0.541595 -0.426777 17 O -0.537171 -0.519989 18 O -0.532720 -0.426739 19 O -0.521909 -0.533826 20 O -0.512249 -0.481308 21 O -0.481900 -0.442140 22 O -0.466794 -0.448297 23 O -0.443621 -0.438846 24 O -0.435144 -0.269253 25 O -0.431660 -0.268669 26 O -0.415215 -0.381815 27 O -0.398891 -0.404874 28 O -0.329469 -0.310424 29 O -0.329407 -0.333867 30 V -0.054840 -0.293496 31 V -0.015584 -0.176856 32 V 0.016248 -0.263529 33 V 0.027783 -0.230574 34 V 0.046758 -0.097459 35 V 0.082054 -0.238587 36 V 0.102036 -0.037348 37 V 0.130769 -0.214236 38 V 0.134074 -0.206931 39 V 0.148566 -0.229264 40 V 0.159659 -0.196010 41 V 0.169928 -0.217945 42 V 0.175801 -0.197586 43 V 0.183568 -0.207573 44 V 0.196616 -0.235349 45 V 0.197517 -0.222741 46 V 0.201912 -0.240596 47 V 0.204243 -0.244161 48 V 0.208173 -0.268417 49 V 0.213881 -0.230420 50 V 0.215101 -0.230324 51 V 0.215319 -0.232411 52 V 0.220599 -0.224938 53 V 0.289525 -0.077396 54 V 0.292928 -0.123735 55 V 0.301219 -0.085597 56 V 0.302097 -0.106767 57 V 0.337412 -0.036230 Total kinetic energy from orbitals=-3.434130102745D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RPM6|ZDO|C8H8O2S1|AF2115|12-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full||Title Card Required||0,1|C,-0.7928120529,0.73970 02369,-0.3801766756|C,-0.7788718109,-0.7196493954,-0.4152526327|C,-1.9 674530093,-1.425980999,0.0452918798|C,-3.0674766605,-0.7567932991,0.46 71559514|C,-3.0813061338,0.6907079444,0.5019221484|C,-1.9944542146,1.4 002654596,0.1131784558|C,0.3692437524,1.4393953767,-0.6008918882|C,0.3 961310905,-1.3857599041,-0.6691439243|H,-1.9394882485,-2.5152245492,0. 0202252793|H,-3.9647309794,-1.281220985,0.7942558433|H,-3.9882583366,1 .1815994071,0.8534179689|H,-1.9873323838,2.4897934165,0.14040851|H,1.1 335573488,1.1430213314,-1.3130555416|H,1.1545491518,-1.0406752183,-1.3 654421452|S,1.5752506128,0.0031298131,0.8440222387|O,1.0601245046,-0.0 332611292,2.1710204152|O,2.9358936017,0.0266332851,0.4188564054|H,0.45 3413619,2.4864479805,-0.3331462386|H,0.5004445587,-2.442693372,-0.4521 468101||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040018|RMSD=5.149e-00 9|RMSF=1.646e-005|Dipole=-1.1901944,0.0090288,-0.8832689|PG=C01 [X(C8H 8O2S1)]||@ OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 09:19:27 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7928120529,0.7397002369,-0.3801766756 C,0,-0.7788718109,-0.7196493954,-0.4152526327 C,0,-1.9674530093,-1.425980999,0.0452918798 C,0,-3.0674766605,-0.7567932991,0.4671559514 C,0,-3.0813061338,0.6907079444,0.5019221484 C,0,-1.9944542146,1.4002654596,0.1131784558 C,0,0.3692437524,1.4393953767,-0.6008918882 C,0,0.3961310905,-1.3857599041,-0.6691439243 H,0,-1.9394882485,-2.5152245492,0.0202252793 H,0,-3.9647309794,-1.281220985,0.7942558433 H,0,-3.9882583366,1.1815994071,0.8534179689 H,0,-1.9873323838,2.4897934165,0.14040851 H,0,1.1335573488,1.1430213314,-1.3130555416 H,0,1.1545491518,-1.0406752183,-1.3654421452 S,0,1.5752506128,0.0031298131,0.8440222387 O,0,1.0601245046,-0.0332611292,2.1710204152 O,0,2.9358936017,0.0266332851,0.4188564054 H,0,0.453413619,2.4864479805,-0.3331462386 H,0,0.5004445587,-2.442693372,-0.4521468101 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3675 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3683 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9785 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8037 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3876 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9785 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8096 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3843 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4112 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1422 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.439 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5943 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6238 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7813 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5946 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7813 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6236 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4115 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1423 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4385 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1613 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3664 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.1821 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 82.8852 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 111.7745 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 113.3081 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 124.1647 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 91.3403 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 121.1891 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 82.8535 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 111.7779 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 113.3275 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 73.2748 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 113.5772 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 107.1064 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 113.5983 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 107.1144 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5781 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0018 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.732 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7128 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0174 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4288 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5587 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -170.9721 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 10.0155 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.87 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4558 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -163.9493 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7743 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.8999 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 5.4063 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4316 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5541 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 170.9916 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9941 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8131 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4564 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 163.9578 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.8148 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9157 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -5.4142 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4676 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8167 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5605 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1553 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0003 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7258 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7261 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0006 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.467 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.563 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8181 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1519 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4155 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -58.5463 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 153.655 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -73.8526 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 177.1856 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 29.3868 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 175.4595 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) 66.4977 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) -81.301 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -50.417 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 58.5179 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -153.646 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 73.8598 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -177.2053 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -29.3692 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -175.4612 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) -66.5263 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) 81.3098 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792812 0.739700 -0.380177 2 6 0 -0.778872 -0.719649 -0.415253 3 6 0 -1.967453 -1.425981 0.045292 4 6 0 -3.067477 -0.756793 0.467156 5 6 0 -3.081306 0.690708 0.501922 6 6 0 -1.994454 1.400265 0.113178 7 6 0 0.369244 1.439395 -0.600892 8 6 0 0.396131 -1.385760 -0.669144 9 1 0 -1.939488 -2.515225 0.020225 10 1 0 -3.964731 -1.281221 0.794256 11 1 0 -3.988258 1.181599 0.853418 12 1 0 -1.987332 2.489793 0.140409 13 1 0 1.133557 1.143021 -1.313056 14 1 0 1.154549 -1.040675 -1.365442 15 16 0 1.575251 0.003130 0.844022 16 8 0 1.060125 -0.033261 2.171020 17 8 0 2.935894 0.026633 0.418856 18 1 0 0.453414 2.486448 -0.333146 19 1 0 0.500445 -2.442693 -0.452147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459838 0.000000 3 C 2.500196 1.457303 0.000000 4 C 2.851590 2.453108 1.354929 0.000000 5 C 2.453101 2.851582 2.435067 1.447985 0.000000 6 C 1.457288 2.500184 2.827191 2.435073 1.354932 7 C 1.374286 2.452367 3.753410 4.216043 3.699057 8 C 2.452482 1.374335 2.469527 3.699102 4.216122 9 H 3.474151 2.181917 1.089891 2.136395 3.437118 10 H 3.940112 3.453690 2.137995 1.089534 2.180459 11 H 3.453680 3.940106 3.396498 2.180459 1.089535 12 H 2.181906 3.474142 3.916980 3.437121 2.136394 13 H 2.178034 2.816554 4.249841 4.942382 4.611269 14 H 2.816505 2.178080 3.447539 4.611345 4.942389 15 S 2.765668 2.765877 3.902701 4.719579 4.719462 16 O 3.246452 3.246821 3.952799 4.523687 4.523435 17 O 3.879454 3.879711 5.127616 6.054465 6.054303 18 H 2.146257 3.435743 4.616374 4.853428 4.051699 19 H 3.435887 2.146367 2.715082 4.051844 4.853596 6 7 8 9 10 6 C 0.000000 7 C 2.469513 0.000000 8 C 3.753514 2.826108 0.000000 9 H 3.916979 4.621152 2.684406 0.000000 10 H 3.396502 5.303916 4.601042 2.494694 0.000000 11 H 2.137995 4.601011 5.303998 4.307920 2.463643 12 H 1.089891 2.684458 4.621275 5.006689 4.307920 13 H 3.447430 1.085905 2.711670 4.960243 6.025799 14 H 4.249792 2.711456 1.085870 3.696950 5.561402 15 S 3.902424 2.367507 2.368335 4.401606 5.687128 16 O 3.952235 3.213959 3.215070 4.447892 5.357430 17 O 5.127244 3.102173 3.103062 5.512649 7.033493 18 H 2.714969 1.084016 3.887180 5.555860 5.914927 19 H 4.616540 3.887152 1.084010 2.486296 4.779156 11 12 13 14 15 11 H 0.000000 12 H 2.494686 0.000000 13 H 5.561303 3.696797 0.000000 14 H 6.025804 4.960163 2.184426 0.000000 15 S 5.686960 4.401200 2.479401 2.479567 0.000000 16 O 5.357064 4.447042 3.678018 3.678365 1.423939 17 O 7.033255 5.512064 2.737564 2.737893 1.425717 18 H 4.779018 2.486264 1.796556 3.741367 2.968352 19 H 5.915104 5.556040 3.741570 1.796557 2.969396 16 17 18 19 16 O 0.000000 17 O 2.567523 0.000000 18 H 3.603871 3.574759 0.000000 19 H 3.605497 3.575980 4.930802 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655929 0.729526 -0.645955 2 6 0 -0.656166 -0.730311 -0.645274 3 6 0 -1.801777 -1.413531 -0.058319 4 6 0 -2.852612 -0.723520 0.447116 5 6 0 -2.852381 0.724464 0.446415 6 6 0 -1.801326 1.413659 -0.059681 7 6 0 0.485614 1.412241 -0.991562 8 6 0 0.485023 -1.413866 -0.990581 9 1 0 -1.784367 -2.503283 -0.058338 10 1 0 -3.719282 -1.231008 0.869516 11 1 0 -3.718887 1.232635 0.868335 12 1 0 -1.783599 2.503406 -0.060784 13 1 0 1.177883 1.091084 -1.764098 14 1 0 1.177669 -1.093342 -1.762992 15 16 0 1.810539 0.000077 0.370588 16 8 0 1.421288 0.001204 1.740290 17 8 0 3.125686 -0.000106 -0.179918 18 1 0 0.602187 2.464663 -0.759375 19 1 0 0.601284 -2.466139 -0.757594 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0050864 0.7011972 0.6547435 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 337.7159627272 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\af2115\Yr_3_TS_lab\Exercise 3\CHELTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400178521295E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=4.92D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=8.61D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.52D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.17D-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=2.34D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.41D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.54D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.23D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=6.92D-09 Max=6.82D-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 -- -1.17910 -1.10952 -1.09178 -1.03167 -0.99731 Alpha occ. eigenvalues -- -0.91013 -0.85897 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60119 -0.55497 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52191 -0.51225 Alpha occ. eigenvalues -- -0.48190 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39889 -0.32947 -0.32941 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04676 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14857 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09178 -1.03167 -0.99731 1 1 C 1S 0.06069 0.41307 -0.05964 -0.25030 0.30062 2 1PX 0.02544 -0.02942 0.00347 -0.18559 -0.00028 3 1PY -0.01003 -0.06032 0.00583 0.02709 0.20440 4 1PZ 0.00351 0.03340 0.00415 0.06582 0.01894 5 2 C 1S 0.06065 0.41301 -0.05965 -0.25013 -0.30083 6 1PX 0.02542 -0.02942 0.00347 -0.18556 0.00027 7 1PY 0.01005 0.06040 -0.00582 -0.02708 0.20436 8 1PZ 0.00349 0.03333 0.00416 0.06586 -0.01907 9 3 C 1S 0.01806 0.32669 -0.04906 0.17475 -0.38236 10 1PX 0.00965 0.01730 0.00022 -0.15213 -0.03738 11 1PY 0.00713 0.11649 -0.01666 0.06361 -0.00330 12 1PZ -0.00276 -0.00818 0.00172 0.06943 0.01756 13 4 C 1S 0.00848 0.29613 -0.04788 0.38782 -0.17273 14 1PX 0.00569 0.09894 -0.01418 0.03799 -0.07630 15 1PY 0.00161 0.04473 -0.00723 0.06441 0.11996 16 1PZ -0.00227 -0.04789 0.00740 -0.01988 0.03665 17 5 C 1S 0.00848 0.29614 -0.04787 0.38776 0.17290 18 1PX 0.00570 0.09893 -0.01417 0.03794 0.07633 19 1PY -0.00162 -0.04480 0.00724 -0.06448 0.11987 20 1PZ -0.00227 -0.04785 0.00739 -0.01980 -0.03676 21 6 C 1S 0.01807 0.32673 -0.04905 0.17459 0.38239 22 1PX 0.00966 0.01728 0.00023 -0.15219 0.03729 23 1PY -0.00713 -0.11650 0.01666 -0.06349 -0.00334 24 1PZ -0.00276 -0.00807 0.00170 0.06951 -0.01751 25 7 C 1S 0.06755 0.19941 -0.05043 -0.31650 0.30258 26 1PX 0.00851 -0.08857 -0.00021 0.05483 -0.09977 27 1PY -0.02723 -0.06516 0.01344 0.07965 0.00194 28 1PZ 0.01852 0.02936 0.00668 -0.00872 0.03425 29 8 C 1S 0.06744 0.19934 -0.05043 -0.31629 -0.30278 30 1PX 0.00849 -0.08850 -0.00020 0.05472 0.09980 31 1PY 0.02723 0.06521 -0.01343 -0.07968 0.00180 32 1PZ 0.01846 0.02932 0.00666 -0.00865 -0.03429 33 9 H 1S 0.00608 0.09958 -0.01540 0.04590 -0.17474 34 10 H 1S 0.00150 0.08380 -0.01419 0.14413 -0.06971 35 11 H 1S 0.00150 0.08380 -0.01418 0.14411 0.06979 36 12 H 1S 0.00609 0.09960 -0.01540 0.04582 0.17475 37 13 H 1S 0.03845 0.06966 -0.03631 -0.14308 0.09378 38 14 H 1S 0.03841 0.06964 -0.03631 -0.14302 -0.09387 39 15 S 1S 0.63389 -0.02777 -0.00742 -0.02252 -0.00002 40 1PX 0.15139 -0.12084 -0.30242 0.09623 0.00000 41 1PY 0.00020 0.00002 0.00024 0.00000 0.04854 42 1PZ 0.14325 0.00139 0.36656 0.07502 -0.00005 43 1D 0 0.04150 0.00560 0.07701 0.00422 0.00000 44 1D+1 -0.07305 0.01518 0.00925 -0.01605 0.00001 45 1D-1 0.00009 0.00000 0.00008 0.00002 -0.00367 46 1D+2 0.05206 -0.01261 -0.04378 0.00717 0.00000 47 1D-2 -0.00004 0.00000 -0.00001 0.00000 -0.00448 48 16 O 1S 0.44563 0.02146 0.58786 0.06690 -0.00004 49 1PX 0.09700 -0.01912 0.02879 0.02637 -0.00001 50 1PY -0.00019 0.00000 -0.00016 -0.00002 0.01148 51 1PZ -0.24610 -0.00879 -0.18223 -0.00623 0.00000 52 17 O 1S 0.42851 -0.15845 -0.57013 0.08781 0.00000 53 1PX -0.22788 0.04868 0.17945 -0.00867 0.00000 54 1PY 0.00007 -0.00001 0.00000 0.00000 0.01147 55 1PZ 0.12367 -0.03186 -0.04350 0.03045 -0.00001 56 18 H 1S 0.02311 0.06509 -0.01687 -0.10633 0.14074 57 19 H 1S 0.02306 0.06506 -0.01687 -0.10624 -0.14080 6 7 8 9 10 O O O O O Eigenvalues -- -0.91013 -0.85897 -0.78217 -0.73673 -0.73125 1 1 C 1S -0.13115 -0.19810 -0.20639 0.21141 -0.02908 2 1PX -0.15861 0.21370 -0.04178 -0.13347 -0.03388 3 1PY -0.08662 0.07061 0.31045 0.12620 -0.04724 4 1PZ 0.05867 -0.08261 0.03351 0.06253 0.05947 5 2 C 1S 0.13127 -0.19804 -0.20640 -0.21127 -0.03000 6 1PX 0.15855 0.21369 -0.04188 0.13366 -0.03322 7 1PY -0.08671 -0.07080 -0.31040 0.12589 0.04785 8 1PZ -0.05863 -0.08257 0.03379 -0.06295 0.05911 9 3 C 1S -0.28196 -0.18684 0.29078 -0.12667 0.03930 10 1PX 0.16703 -0.14963 -0.01813 -0.26158 -0.01144 11 1PY -0.01305 -0.01747 -0.19785 0.01181 0.01233 12 1PZ -0.07700 0.07991 0.01361 0.13111 0.01585 13 4 C 1S -0.28039 0.29487 -0.10219 0.24453 -0.03328 14 1PX -0.06401 -0.15309 0.10907 -0.06771 0.05657 15 1PY 0.18573 0.11625 -0.20266 -0.15075 -0.03159 16 1PZ 0.03178 0.07639 -0.05052 0.03400 -0.02274 17 5 C 1S 0.28031 0.29493 -0.10219 -0.24437 -0.03439 18 1PX 0.06409 -0.15312 0.10913 0.06740 0.05691 19 1PY 0.18570 -0.11609 0.20257 -0.15096 0.03087 20 1PZ -0.03198 0.07650 -0.05072 -0.03375 -0.02293 21 6 C 1S 0.28199 -0.18681 0.29079 0.12647 0.03992 22 1PX -0.16698 -0.14968 -0.01806 0.26163 -0.01027 23 1PY -0.01292 0.01759 0.19787 0.01165 -0.01226 24 1PZ 0.07697 0.07992 0.01341 -0.13119 0.01527 25 7 C 1S -0.35980 0.28074 0.16837 -0.24317 -0.08892 26 1PX 0.03077 0.10643 0.06152 -0.20072 0.06951 27 1PY -0.00320 0.00999 0.17411 -0.06861 -0.05518 28 1PZ -0.00222 -0.04933 -0.01190 0.08749 0.04813 29 8 C 1S 0.35984 0.28081 0.16838 0.24362 -0.08775 30 1PX -0.03079 0.10640 0.06145 0.20039 0.07036 31 1PY -0.00316 -0.01007 -0.17413 -0.06901 0.05482 32 1PZ 0.00225 -0.04932 -0.01175 -0.08769 0.04758 33 9 H 1S -0.11674 -0.07306 0.24977 -0.06688 0.00905 34 10 H 1S -0.13798 0.18815 -0.05355 0.19411 -0.03953 35 11 H 1S 0.13794 0.18818 -0.05355 -0.19392 -0.04043 36 12 H 1S 0.11675 -0.07305 0.24978 0.06682 0.00938 37 13 H 1S -0.14828 0.19270 0.08308 -0.20655 -0.02142 38 14 H 1S 0.14830 0.19274 0.08307 0.20670 -0.02041 39 15 S 1S -0.00002 0.09480 0.00703 -0.00116 0.50448 40 1PX 0.00005 -0.08006 0.00407 0.00020 -0.06769 41 1PY -0.06998 0.00000 0.00004 -0.09161 -0.00027 42 1PZ 0.00009 -0.07206 -0.00411 0.00024 -0.05754 43 1D 0 0.00000 0.00159 0.00217 0.00001 -0.00670 44 1D+1 -0.00001 0.01224 0.00061 -0.00003 0.00939 45 1D-1 0.00592 -0.00001 0.00000 0.00685 0.00000 46 1D+2 0.00000 -0.01093 -0.00657 0.00003 -0.00920 47 1D-2 0.00545 0.00000 0.00000 0.00140 0.00001 48 16 O 1S 0.00006 -0.06139 0.00520 0.00115 -0.49784 49 1PX 0.00001 -0.01717 0.00462 -0.00011 0.05781 50 1PY -0.01826 0.00000 0.00002 -0.03524 -0.00032 51 1PZ 0.00002 -0.02297 0.00205 0.00066 -0.28196 52 17 O 1S 0.00006 -0.12085 -0.02818 0.00116 -0.49635 53 1PX 0.00001 -0.02791 -0.00616 0.00062 -0.26854 54 1PY -0.02048 0.00000 0.00002 -0.04505 -0.00008 55 1PZ 0.00003 -0.02672 -0.00337 -0.00015 0.09313 56 18 H 1S -0.16444 0.13486 0.18089 -0.15833 -0.06309 57 19 H 1S 0.16445 0.13490 0.18089 0.15865 -0.06232 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61988 -0.60119 -0.55497 -0.55254 1 1 C 1S -0.09118 0.03617 -0.20623 0.06022 0.03559 2 1PX -0.15952 -0.11661 -0.15313 -0.21490 -0.01807 3 1PY -0.08585 0.24205 -0.08101 -0.06331 -0.00598 4 1PZ 0.04440 0.09965 0.06029 -0.19837 0.05930 5 2 C 1S -0.09117 0.03619 0.20626 0.06046 -0.03492 6 1PX -0.15949 -0.11667 0.15306 -0.21495 0.01558 7 1PY 0.08595 -0.24193 -0.08112 0.06330 -0.00505 8 1PZ 0.04434 0.09984 -0.06032 -0.19773 -0.06084 9 3 C 1S -0.01672 -0.07898 -0.18145 0.00941 -0.01515 10 1PX -0.04757 0.24748 -0.02723 0.03379 -0.01237 11 1PY 0.28505 0.10189 0.21385 -0.04426 -0.11467 12 1PZ 0.00988 -0.10548 0.01296 -0.17770 -0.01202 13 4 C 1S -0.03379 0.02859 0.19132 -0.01650 -0.00979 14 1PX 0.29618 -0.09756 -0.13513 -0.17956 -0.05715 15 1PY 0.14636 0.28813 -0.08703 -0.01938 -0.00571 16 1PZ -0.15073 0.05447 0.06554 -0.03367 0.02081 17 5 C 1S -0.03379 0.02857 -0.19132 -0.01654 0.00955 18 1PX 0.29613 -0.09763 0.13506 -0.18004 0.05491 19 1PY -0.14660 -0.28805 -0.08711 0.01946 -0.00540 20 1PZ -0.15058 0.05474 -0.06547 -0.03354 -0.02087 21 6 C 1S -0.01672 -0.07896 0.18146 0.00925 0.01527 22 1PX -0.04767 0.24747 0.02728 0.03367 0.01301 23 1PY -0.28501 -0.10205 0.21385 0.04495 -0.11408 24 1PZ 0.01016 -0.10537 -0.01322 -0.17793 0.01031 25 7 C 1S 0.08110 0.04420 0.01269 -0.00083 -0.04283 26 1PX 0.23823 -0.12624 0.26940 0.04876 0.05485 27 1PY 0.09832 0.28305 0.21959 0.04019 -0.10412 28 1PZ -0.12292 0.14861 -0.07494 -0.26659 0.07878 29 8 C 1S 0.08109 0.04421 -0.01270 -0.00129 0.04267 30 1PX 0.23817 -0.12639 -0.26930 0.04923 -0.05391 31 1PY -0.09850 -0.28285 0.21981 -0.03944 -0.10466 32 1PZ -0.12285 0.14882 0.07474 -0.26543 -0.08109 33 9 H 1S -0.19060 -0.09618 -0.24198 0.03762 0.07572 34 10 H 1S -0.25358 -0.00764 0.21499 0.09163 0.03448 35 11 H 1S -0.25358 -0.00766 -0.21497 0.09194 -0.03322 36 12 H 1S -0.19059 -0.09616 0.24199 0.03817 -0.07522 37 13 H 1S 0.18432 -0.16300 0.11147 0.14610 -0.00775 38 14 H 1S 0.18432 -0.16304 -0.11144 0.14577 0.00919 39 15 S 1S -0.02245 0.01767 -0.00002 -0.06093 -0.00031 40 1PX -0.01030 0.08497 0.00001 0.34062 0.00154 41 1PY 0.00005 0.00012 0.07810 -0.00289 0.57672 42 1PZ -0.05240 0.11606 -0.00009 0.06305 -0.00040 43 1D 0 0.00614 -0.00691 0.00000 -0.01574 -0.00015 44 1D+1 -0.00179 0.00398 0.00000 0.03654 0.00013 45 1D-1 0.00000 0.00000 -0.00011 -0.00017 0.03168 46 1D+2 -0.00764 0.00208 -0.00001 0.01322 0.00003 47 1D-2 0.00000 0.00001 0.00735 -0.00013 0.03646 48 16 O 1S 0.07529 -0.11327 0.00004 0.08082 0.00059 49 1PX -0.02537 0.09335 0.00000 0.27953 0.00113 50 1PY 0.00009 -0.00003 0.05237 -0.00245 0.52314 51 1PZ 0.05542 -0.07519 0.00000 0.23658 0.00097 52 17 O 1S -0.00106 -0.04710 -0.00003 -0.25075 -0.00131 53 1PX -0.01096 -0.00071 -0.00004 -0.22714 -0.00143 54 1PY 0.00003 0.00010 0.06701 -0.00249 0.52592 55 1PZ -0.05002 0.11837 -0.00006 0.28894 0.00087 56 18 H 1S 0.09780 0.20749 0.16443 -0.00621 -0.07706 57 19 H 1S 0.09781 0.20747 -0.16449 -0.00689 0.07707 16 17 18 19 20 O O O O O Eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52191 -0.51225 1 1 C 1S -0.00987 -0.04513 -0.03331 -0.02231 0.05425 2 1PX 0.14092 0.18381 0.21321 -0.08031 0.03399 3 1PY 0.03823 0.01160 0.16563 0.02754 -0.26635 4 1PZ -0.19169 -0.05718 -0.03142 0.10888 0.14949 5 2 C 1S -0.00996 0.04521 -0.03331 0.02234 0.05429 6 1PX 0.14101 -0.18405 0.21295 0.08032 0.03406 7 1PY -0.03847 0.01199 -0.16573 0.02753 0.26644 8 1PZ -0.19180 0.05710 -0.03125 -0.10884 0.14932 9 3 C 1S -0.02034 0.05665 -0.01017 0.06306 -0.04858 10 1PX -0.20065 -0.02358 -0.08510 -0.07429 -0.08886 11 1PY 0.04782 0.44861 0.03112 -0.09130 0.09214 12 1PZ 0.03049 -0.00975 0.08728 -0.00088 0.17892 13 4 C 1S 0.02478 0.03352 0.03443 -0.05284 -0.02399 14 1PX 0.15353 0.24570 0.18174 0.08161 0.02130 15 1PY -0.04254 0.02349 0.07890 0.01492 -0.33759 16 1PZ -0.12615 -0.12679 -0.04875 -0.05504 0.11587 17 5 C 1S 0.02481 -0.03356 0.03440 0.05283 -0.02404 18 1PX 0.15375 -0.24592 0.18153 -0.08161 0.02159 19 1PY 0.04235 0.02389 -0.07899 0.01515 0.33767 20 1PZ -0.12628 0.12678 -0.04857 0.05510 0.11545 21 6 C 1S -0.02029 -0.05665 -0.01019 -0.06308 -0.04852 22 1PX -0.20065 0.02371 -0.08508 0.07424 -0.08901 23 1PY -0.04813 0.44864 -0.03062 -0.09135 -0.09195 24 1PZ 0.03055 0.00920 0.08733 0.00106 0.17905 25 7 C 1S 0.05293 -0.02350 0.01196 -0.03743 0.03083 26 1PX -0.18498 -0.12693 -0.20316 -0.07008 0.06669 27 1PY -0.01367 -0.05501 -0.09438 0.42055 0.23918 28 1PZ -0.05423 0.10487 0.11685 0.28114 0.17039 29 8 C 1S 0.05300 0.02351 0.01199 0.03745 0.03075 30 1PX -0.18511 0.12709 -0.20303 0.07032 0.06656 31 1PY 0.01360 -0.05529 0.09430 0.42029 -0.23924 32 1PZ -0.05423 -0.10502 0.11674 -0.28136 0.17074 33 9 H 1S -0.04885 -0.29413 -0.03159 0.09081 -0.09261 34 10 H 1S -0.09836 -0.16693 -0.12990 -0.09920 0.12620 35 11 H 1S -0.09849 0.16711 -0.12978 0.09927 0.12603 36 12 H 1S -0.04911 0.29415 -0.03133 -0.09084 -0.09259 37 13 H 1S -0.04716 -0.10684 -0.12575 -0.26476 -0.10437 38 14 H 1S -0.04727 0.10697 -0.12572 0.26478 -0.10454 39 15 S 1S -0.07987 -0.00006 -0.00598 -0.00005 -0.03609 40 1PX 0.13663 0.00007 0.19374 0.00015 0.12159 41 1PY 0.00077 0.11496 0.00003 0.03298 -0.00014 42 1PZ 0.35759 0.00011 -0.17292 0.00000 0.03180 43 1D 0 0.01787 0.00000 -0.05811 -0.00006 -0.03499 44 1D+1 0.07112 0.00004 0.00347 0.00003 0.03545 45 1D-1 0.00006 0.01123 -0.00004 0.01412 -0.00006 46 1D+2 -0.01190 -0.00002 0.03435 0.00000 0.00831 47 1D-2 0.00009 0.00573 0.00002 0.00164 0.00001 48 16 O 1S -0.23888 -0.00014 0.22794 0.00005 0.03843 49 1PX 0.35547 0.00020 -0.00614 0.00011 0.10502 50 1PY 0.00028 0.12183 0.00053 0.05729 -0.00007 51 1PZ -0.23631 -0.00024 0.42058 0.00013 0.15278 52 17 O 1S 0.08204 0.00004 -0.23879 -0.00010 -0.06649 53 1PX 0.32912 0.00017 -0.39121 -0.00008 -0.04161 54 1PY 0.00075 0.10452 0.00015 0.01919 -0.00009 55 1PZ 0.30012 0.00009 0.13833 0.00018 0.18699 56 18 H 1S -0.00563 -0.03556 -0.06103 0.31155 0.21910 57 19 H 1S -0.00555 0.03567 -0.06086 -0.31150 0.21920 21 22 23 24 25 O O O O O Eigenvalues -- -0.48190 -0.46679 -0.44362 -0.43514 -0.43166 1 1 C 1S -0.02593 0.06082 -0.00371 0.00077 0.00921 2 1PX 0.06101 -0.29143 -0.08215 -0.02091 0.02609 3 1PY -0.00722 0.03727 0.33883 -0.00028 -0.05384 4 1PZ 0.22926 0.04421 0.04584 0.00063 -0.01129 5 2 C 1S -0.02588 -0.06080 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8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834136 Mulliken charges: 1 1 C 0.051249 2 C 0.051133 3 C -0.172144 4 C -0.125532 5 C -0.125476 6 C -0.172196 7 C -0.412764 8 C -0.412560 9 H 0.155481 10 H 0.150228 11 H 0.150224 12 H 0.155488 13 H 0.175728 14 H 0.175685 15 S 1.340559 16 O -0.643944 17 O -0.672908 18 H 0.165885 19 H 0.165864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051249 2 C 0.051133 3 C -0.016663 4 C 0.024696 5 C 0.024748 6 C -0.016707 7 C -0.071151 8 C -0.071011 15 S 1.340559 16 O -0.643944 17 O -0.672908 APT charges: 1 1 C -0.081957 2 C -0.082145 3 C -0.166416 4 C -0.161640 5 C -0.161492 6 C -0.166523 7 C -0.264739 8 C -0.264329 9 H 0.179013 10 H 0.190460 11 H 0.190459 12 H 0.179013 13 H 0.123290 14 H 0.123222 15 S 1.671601 16 O -0.792410 17 O -0.955948 18 H 0.220258 19 H 0.220220 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081957 2 C -0.082145 3 C 0.012597 4 C 0.028821 5 C 0.028967 6 C 0.012491 7 C 0.078809 8 C 0.079112 15 S 1.671601 16 O -0.792410 17 O -0.955948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2213 Y= -0.0025 Z= -1.9534 Tot= 3.7673 N-N= 3.377159627272D+02 E-N=-6.035309366217D+02 KE=-3.434130102828D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179097 -0.911283 2 O -1.109515 -1.101010 3 O -1.091782 -0.871276 4 O -1.031670 -1.024895 5 O -0.997313 -1.002852 6 O -0.910130 -0.910243 7 O -0.858975 -0.859483 8 O -0.782174 -0.777058 9 O -0.736732 -0.735605 10 O -0.731252 -0.607871 11 O -0.640868 -0.624416 12 O -0.619883 -0.575846 13 O -0.601192 -0.606865 14 O -0.554970 -0.472116 15 O -0.552544 -0.403006 16 O -0.541595 -0.426777 17 O -0.537171 -0.519989 18 O -0.532720 -0.426739 19 O -0.521909 -0.533826 20 O -0.512249 -0.481308 21 O -0.481900 -0.442140 22 O -0.466794 -0.448297 23 O -0.443621 -0.438847 24 O -0.435144 -0.269253 25 O -0.431660 -0.268669 26 O -0.415215 -0.381815 27 O -0.398891 -0.404874 28 O -0.329469 -0.310425 29 O -0.329407 -0.333866 30 V -0.054840 -0.293496 31 V -0.015584 -0.176856 32 V 0.016248 -0.263529 33 V 0.027783 -0.230574 34 V 0.046758 -0.097459 35 V 0.082054 -0.238587 36 V 0.102036 -0.037348 37 V 0.130769 -0.214236 38 V 0.134074 -0.206931 39 V 0.148566 -0.229264 40 V 0.159659 -0.196010 41 V 0.169928 -0.217945 42 V 0.175801 -0.197586 43 V 0.183568 -0.207573 44 V 0.196616 -0.235349 45 V 0.197517 -0.222741 46 V 0.201912 -0.240596 47 V 0.204243 -0.244161 48 V 0.208173 -0.268417 49 V 0.213881 -0.230420 50 V 0.215101 -0.230324 51 V 0.215319 -0.232411 52 V 0.220599 -0.224938 53 V 0.289525 -0.077396 54 V 0.292928 -0.123735 55 V 0.301219 -0.085597 56 V 0.302097 -0.106767 57 V 0.337412 -0.036230 Total kinetic energy from orbitals=-3.434130102828D+01 Exact polarizability: 160.780 0.007 107.364 -19.752 0.012 61.777 Approx polarizability: 131.070 -0.019 83.335 -27.278 0.007 56.617 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 --- -486.8859 -1.3119 -0.4739 -0.0181 0.2809 1.7214 Low frequencies --- 2.7791 73.6585 77.7657 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2007778 77.6394567 29.4614198 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 -- -486.8859 73.6585 77.7657 Red. masses -- 5.9737 7.6321 6.2114 Frc consts -- 0.8343 0.0244 0.0221 IR Inten -- 10.2370 3.4697 1.5923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 2 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 3 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 4 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.06 0.04 0.12 5 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.07 0.04 -0.13 6 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 7 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 8 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 9 1 0.02 0.02 -0.02 0.09 0.00 0.00 0.20 0.05 0.39 10 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.12 0.04 0.24 11 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.13 0.04 -0.24 12 1 0.02 -0.02 -0.02 0.08 0.00 -0.01 -0.20 0.05 -0.39 13 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.05 14 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 -0.04 0.04 -0.04 15 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 16 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 17 8 -0.04 0.00 0.03 0.02 0.00 0.25 0.00 0.16 0.00 18 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 -0.10 0.08 -0.10 19 1 0.27 0.20 0.38 0.05 0.01 -0.17 0.10 0.08 0.10 4 5 6 A A A Frequencies -- 97.9990 149.9685 165.3775 Red. masses -- 6.5239 10.1529 4.0946 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4950 4.9926 16.4550 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 2 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 0.03 0.02 0.05 3 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 4 6 -0.09 0.08 -0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 5 6 0.08 0.08 0.06 0.18 0.00 0.10 0.04 -0.01 0.10 6 6 0.15 -0.01 0.08 0.07 0.00 -0.12 0.03 0.00 0.11 7 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 8 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 0.12 0.05 0.25 9 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 10 1 -0.16 0.14 -0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 11 1 0.16 0.14 0.13 0.25 0.00 0.25 0.10 -0.02 0.25 12 1 0.28 -0.01 0.16 0.03 0.00 -0.21 0.08 0.00 0.23 13 1 0.01 -0.22 -0.10 0.17 0.00 0.03 -0.11 -0.07 -0.18 14 1 -0.01 -0.22 0.10 0.17 0.00 0.03 0.11 -0.07 0.19 15 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 16 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 17 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 18 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 19 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.6940 241.4831 287.7277 Red. masses -- 5.2887 13.2311 3.8473 Frc consts -- 0.1615 0.4546 0.1877 IR Inten -- 5.2560 83.8942 24.9420 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 2 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 3 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 4 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 6 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 7 6 0.04 0.05 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 8 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 9 1 0.24 0.00 0.37 -0.09 -0.04 0.10 -0.12 0.01 -0.26 10 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 11 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.37 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 13 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 14 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 15 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 16 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 17 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 18 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 19 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 10 11 12 A A A Frequencies -- 366.3010 410.1980 442.5891 Red. masses -- 3.6316 2.5421 2.6363 Frc consts -- 0.2871 0.2520 0.3043 IR Inten -- 43.4633 0.5055 0.9927 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.08 2 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.07 3 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 4 6 0.03 0.00 -0.03 0.06 -0.08 0.09 0.07 0.07 0.14 5 6 0.03 0.00 -0.03 -0.06 -0.09 -0.09 -0.07 0.07 -0.14 6 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 7 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 8 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 9 1 0.10 0.02 0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 10 1 0.02 0.00 -0.04 0.19 -0.14 0.29 0.22 0.10 0.49 11 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.09 -0.49 12 1 0.10 -0.02 0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 13 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 14 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 15 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 19 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 13 14 15 A A A Frequencies -- 449.3067 486.3462 558.3604 Red. masses -- 2.9833 4.8321 6.7791 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1223 0.3619 1.1522 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 2 6 0.10 0.00 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 3 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 4 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 5 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 6 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 10 1 -0.02 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 11 1 -0.01 -0.01 -0.05 -0.17 -0.02 0.19 -0.14 0.20 0.05 12 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 13 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 14 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 15 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 19 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 16 17 18 A A A Frequencies -- 708.2598 729.4542 741.3074 Red. masses -- 3.1361 1.1332 1.0746 Frc consts -- 0.9269 0.3553 0.3479 IR Inten -- 0.0287 3.3337 0.0050 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 -0.02 2 6 -0.12 -0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 0.02 3 6 0.00 -0.02 0.04 -0.02 -0.01 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 -0.01 0.00 -0.01 -0.02 -0.01 0.00 5 6 0.04 0.00 0.06 -0.01 0.00 -0.01 0.02 -0.01 0.00 6 6 0.00 -0.02 -0.04 -0.02 0.01 -0.02 0.01 0.00 -0.01 7 6 -0.02 0.04 -0.03 0.02 -0.02 0.05 -0.02 0.01 -0.04 8 6 0.02 0.04 0.03 0.02 0.02 0.05 0.02 0.01 0.04 9 1 0.20 -0.01 0.53 0.09 0.00 0.22 0.02 0.00 0.06 10 1 -0.06 0.03 -0.07 0.09 0.00 0.21 -0.02 0.01 0.00 11 1 0.06 0.03 0.07 0.09 0.00 0.21 0.02 0.01 -0.01 12 1 -0.20 -0.01 -0.53 0.09 0.00 0.22 -0.02 0.00 -0.06 13 1 -0.16 -0.06 -0.12 0.27 -0.15 0.31 -0.28 0.17 -0.34 14 1 0.16 -0.06 0.12 0.28 0.15 0.32 0.28 0.17 0.34 15 16 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.02 0.06 -0.17 -0.18 0.10 -0.38 0.23 -0.13 0.45 19 1 -0.02 0.06 0.17 -0.19 -0.10 -0.38 -0.22 -0.13 -0.45 19 20 21 A A A Frequencies -- 813.0143 820.6262 859.5466 Red. masses -- 1.2593 5.6150 2.7377 Frc consts -- 0.4904 2.2279 1.1917 IR Inten -- 73.9874 2.3857 6.3446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 -0.03 -0.13 0.05 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 -0.03 0.13 0.05 3 6 0.03 0.00 0.06 0.06 -0.22 -0.03 0.09 0.14 -0.05 4 6 0.02 0.00 0.05 0.27 0.16 -0.13 0.05 0.03 -0.03 5 6 0.02 0.00 0.05 -0.27 0.16 0.13 0.05 -0.03 -0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 0.09 -0.14 -0.05 7 6 0.00 -0.03 0.02 0.14 0.05 -0.08 -0.10 -0.10 0.03 8 6 0.00 0.03 0.02 -0.14 0.05 0.08 -0.10 0.10 0.03 9 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 0.20 0.14 -0.09 10 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 0.14 -0.10 0.00 11 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 0.14 0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 0.20 -0.14 -0.09 13 1 0.20 -0.04 0.20 0.22 0.25 -0.07 -0.13 0.14 -0.07 14 1 0.20 0.04 0.20 -0.22 0.25 0.07 -0.13 -0.14 -0.07 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 16 8 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 -0.13 0.02 -0.11 0.06 0.03 0.09 -0.53 -0.03 -0.04 19 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 -0.53 0.03 -0.04 22 23 24 A A A Frequencies -- 894.3173 944.5269 955.8888 Red. masses -- 1.4650 1.5136 1.6193 Frc consts -- 0.6904 0.7956 0.8718 IR Inten -- 1.1266 5.6501 7.1937 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 0.02 -0.01 0.01 0.04 -0.02 0.05 2 6 -0.03 0.00 -0.06 0.02 0.01 0.01 -0.04 -0.02 -0.05 3 6 0.03 -0.03 0.10 -0.02 -0.06 0.05 0.04 0.09 0.00 4 6 0.03 0.01 0.06 -0.04 -0.02 -0.02 0.02 -0.02 0.04 5 6 -0.03 0.01 -0.06 -0.04 0.02 -0.02 -0.02 -0.02 -0.03 6 6 -0.03 -0.03 -0.10 -0.02 0.06 0.05 -0.04 0.09 0.00 7 6 -0.01 0.03 0.01 0.05 -0.07 -0.07 0.04 -0.07 -0.07 8 6 0.01 0.03 -0.01 0.05 0.07 -0.07 -0.04 -0.07 0.07 9 1 -0.27 -0.03 -0.48 -0.13 -0.06 -0.15 0.05 0.08 -0.11 10 1 -0.16 0.03 -0.31 0.04 0.04 0.22 -0.03 -0.14 -0.20 11 1 0.16 0.04 0.31 0.04 -0.04 0.22 0.02 -0.14 0.20 12 1 0.27 -0.03 0.48 -0.13 0.06 -0.15 -0.05 0.08 0.12 13 1 -0.14 -0.08 -0.08 0.30 0.39 0.01 0.30 0.39 0.01 14 1 0.14 -0.08 0.08 0.30 -0.39 0.01 -0.30 0.38 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 18 1 0.11 0.02 -0.06 -0.31 -0.05 0.20 -0.33 -0.06 0.21 19 1 -0.11 0.02 0.06 -0.31 0.05 0.20 0.33 -0.06 -0.21 25 26 27 A A A Frequencies -- 956.6724 976.2049 985.6544 Red. masses -- 1.6691 2.9021 1.6947 Frc consts -- 0.9000 1.6294 0.9700 IR Inten -- 21.3541 194.8793 0.0184 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 0.02 -0.05 0.01 0.00 0.03 2 6 0.01 0.01 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 0.05 0.01 0.08 4 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 -0.06 0.00 -0.13 5 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 0.06 0.00 0.13 6 6 -0.06 0.04 -0.08 0.04 0.00 0.07 -0.05 0.01 -0.08 7 6 0.04 0.00 -0.02 0.03 0.05 0.05 0.01 -0.01 -0.01 8 6 0.04 0.00 -0.02 0.03 -0.05 0.06 -0.01 -0.01 0.01 9 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 -0.15 0.01 -0.33 10 1 -0.19 0.03 -0.32 0.08 0.01 0.17 0.26 -0.03 0.51 11 1 -0.20 -0.03 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 12 1 0.17 0.03 0.43 -0.19 0.01 -0.30 0.15 0.01 0.33 13 1 -0.04 0.21 -0.16 -0.25 -0.06 -0.17 0.02 0.07 -0.03 14 1 -0.03 -0.22 -0.16 -0.25 0.06 -0.17 -0.02 0.07 0.03 15 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 16 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 17 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 18 1 -0.18 0.05 -0.08 -0.02 0.15 -0.39 -0.06 0.00 0.02 19 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 0.06 0.00 -0.02 28 29 30 A A A Frequencies -- 1025.1255 1049.1230 1103.4977 Red. masses -- 1.7319 1.1966 1.8017 Frc consts -- 1.0723 0.7760 1.2927 IR Inten -- 38.4037 2.1890 3.3082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.04 0.01 2 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 0.01 3 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 0.06 0.01 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 -0.04 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 -0.03 6 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 -0.06 0.01 7 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 -0.01 -0.01 8 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 0.01 -0.01 9 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 -0.53 0.06 0.27 10 1 -0.02 0.05 0.03 -0.01 0.03 0.02 -0.02 0.31 0.01 11 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 -0.02 -0.31 0.01 12 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 -0.53 -0.06 0.27 13 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 0.05 0.03 0.02 14 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 0.05 -0.03 0.02 15 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 0.14 -0.35 0.29 -0.11 0.32 -0.04 -0.01 0.03 19 1 -0.25 -0.15 -0.36 -0.29 -0.11 -0.31 -0.04 0.01 0.03 31 32 33 A A A Frequencies -- 1165.0120 1193.3554 1223.1783 Red. masses -- 1.3487 1.0583 17.7478 Frc consts -- 1.0785 0.8880 15.6450 IR Inten -- 11.2474 1.5593 220.8305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 7 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 8 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 9 1 0.30 -0.06 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 11 1 0.24 0.51 -0.12 -0.26 -0.57 0.13 0.01 0.02 0.01 12 1 -0.30 -0.05 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 14 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 18 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 19 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8035 1304.7085 1314.1116 Red. masses -- 1.3218 1.1456 1.1769 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0135 13.4117 56.0506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 0.02 0.05 0.00 -0.06 0.01 0.03 2 6 0.05 0.08 -0.03 -0.02 0.05 0.00 -0.06 -0.01 0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 -0.05 -0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 0.29 0.00 -0.02 0.00 0.18 0.02 -0.09 10 1 -0.05 0.07 0.02 0.10 -0.20 -0.05 0.05 -0.03 -0.02 11 1 0.05 0.07 -0.02 -0.10 -0.20 0.05 0.04 0.03 -0.02 12 1 0.61 -0.04 -0.29 0.00 -0.02 0.00 0.18 -0.02 -0.09 13 1 0.05 0.12 0.00 -0.15 -0.39 0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 0.15 -0.39 -0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.01 0.00 -0.43 -0.01 0.28 0.38 0.01 -0.26 19 1 0.07 -0.01 0.00 0.43 -0.01 -0.28 0.38 -0.01 -0.26 37 38 39 A A A Frequencies -- 1354.7695 1381.9356 1449.3313 Red. masses -- 2.0055 1.9509 6.6475 Frc consts -- 2.1687 2.1952 8.2271 IR Inten -- 0.1098 1.9075 28.9057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 2 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 3 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 4 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 7 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 8 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 9 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 10 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 11 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 12 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 13 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 14 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 19 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 40 41 42 A A A Frequencies -- 1532.2600 1640.5339 1651.8940 Red. masses -- 7.0121 9.5783 9.8628 Frc consts -- 9.6998 15.1883 15.8568 IR Inten -- 73.4001 3.5700 2.3357 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.07 0.05 2 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 3 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 4 6 0.08 -0.02 -0.04 0.09 -0.05 -0.04 0.28 -0.32 -0.14 5 6 0.08 0.02 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 6 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 7 6 -0.17 -0.19 0.11 -0.30 -0.19 0.11 0.13 0.08 -0.05 8 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 9 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 10 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 11 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 12 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 13 1 -0.24 0.21 -0.14 -0.18 0.12 0.07 0.08 -0.04 -0.04 14 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 15 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.07 0.03 19 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 43 44 45 A A A Frequencies -- 1729.2038 2698.7160 2702.1173 Red. masses -- 9.5875 1.0940 1.0953 Frc consts -- 16.8908 4.6943 4.7117 IR Inten -- 0.4886 17.2589 90.0510 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.02 0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 8 6 0.01 -0.02 -0.01 0.03 0.04 -0.04 0.03 0.04 -0.04 9 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.03 0.00 10 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 13 1 -0.01 0.00 -0.02 0.39 -0.15 -0.43 -0.38 0.14 0.41 14 1 0.01 0.00 0.02 -0.39 -0.15 0.42 -0.39 -0.14 0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 0.07 0.38 0.07 19 1 -0.01 -0.02 0.00 0.07 -0.36 0.06 0.07 -0.39 0.07 46 47 48 A A A Frequencies -- 2744.0308 2748.4159 2753.7056 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7449 4.7575 4.7877 IR Inten -- 43.4578 53.1676 59.0023 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 11 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 14 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 19 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0083 2761.6504 2770.5814 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 420.9605 249.3579 21.1650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 0.02 0.03 -0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 8 6 -0.02 0.03 0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 9 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 10 1 -0.10 -0.06 0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 11 1 0.10 -0.06 -0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 12 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 13 1 -0.23 0.11 0.26 0.11 -0.05 -0.12 0.23 -0.11 -0.26 14 1 0.23 0.11 -0.26 0.11 0.05 -0.12 0.23 0.11 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.56 -0.12 0.03 0.23 0.05 0.06 0.52 0.12 19 1 0.07 -0.56 0.12 0.03 -0.23 0.05 0.06 -0.52 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.081522573.799852756.40944 X 0.99977 -0.00001 -0.02127 Y 0.00001 1.00000 -0.00013 Z 0.02127 0.00013 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) 0.09623 0.03365 0.03142 Rotational constants (GHZ): 2.00509 0.70120 0.65474 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.7 (Joules/Mol) 82.55393 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.98 111.89 141.00 215.77 237.94 (Kelvin) 327.60 347.44 413.98 527.02 590.18 636.79 646.45 699.74 803.36 1019.03 1049.52 1066.57 1169.74 1180.70 1236.69 1286.72 1358.96 1375.31 1376.44 1404.54 1418.14 1474.93 1509.45 1587.69 1676.19 1716.97 1759.88 1825.52 1877.18 1890.71 1949.21 1988.29 2085.26 2204.58 2360.36 2376.70 2487.94 3882.85 3887.74 3948.04 3954.35 3961.96 3972.47 3973.39 3986.24 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142942 Thermal correction to Gibbs Free Energy= 0.095062 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= 0.099063 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.332 100.773 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 29.272 Vibration 1 0.599 1.966 4.053 Vibration 2 0.599 1.964 3.946 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 1.897 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.487 Vibration 9 0.739 1.542 1.095 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 0.188277D-43 -43.725202 -100.680998 Total V=0 0.612605D+17 16.787180 38.653911 Vib (Bot) 0.243129D-57 -57.614163 -132.661512 Vib (Bot) 1 0.279856D+01 0.446935 1.029106 Vib (Bot) 2 0.264916D+01 0.423108 0.974243 Vib (Bot) 3 0.209498D+01 0.321181 0.739546 Vib (Bot) 4 0.135209D+01 0.131006 0.301651 Vib (Bot) 5 0.122040D+01 0.086501 0.199176 Vib (Bot) 6 0.865882D+00 -0.062541 -0.144006 Vib (Bot) 7 0.811436D+00 -0.090746 -0.208950 Vib (Bot) 8 0.665454D+00 -0.176882 -0.407286 Vib (Bot) 9 0.498271D+00 -0.302534 -0.696611 Vib (Bot) 10 0.431245D+00 -0.365276 -0.841078 Vib (Bot) 11 0.389784D+00 -0.409175 -0.942161 Vib (Bot) 12 0.381886D+00 -0.418067 -0.962634 Vib (Bot) 13 0.342007D+00 -0.465965 -1.072924 Vib (Bot) 14 0.278799D+00 -0.554708 -1.277263 Vib (V=0) 0.791079D+03 2.898220 6.673398 Vib (V=0) 1 0.334288D+01 0.524121 1.206832 Vib (V=0) 2 0.319593D+01 0.504598 1.161879 Vib (V=0) 3 0.265382D+01 0.423872 0.976002 Vib (V=0) 4 0.194158D+01 0.288155 0.663501 Vib (V=0) 5 0.181885D+01 0.259797 0.598205 Vib (V=0) 6 0.149988D+01 0.176055 0.405383 Vib (V=0) 7 0.145311D+01 0.162300 0.373709 Vib (V=0) 8 0.133236D+01 0.124623 0.286954 Vib (V=0) 9 0.120589D+01 0.081306 0.187214 Vib (V=0) 10 0.116028D+01 0.064564 0.148663 Vib (V=0) 11 0.113398D+01 0.054606 0.125734 Vib (V=0) 12 0.112916D+01 0.052754 0.121470 Vib (V=0) 13 0.110578D+01 0.043669 0.100551 Vib (V=0) 14 0.107248D+01 0.030388 0.069970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904579D+06 5.956447 13.715225 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013828 -0.000045501 0.000017758 2 6 0.000046481 -0.000021674 -0.000022951 3 6 -0.000007582 0.000009924 -0.000004713 4 6 0.000013637 -0.000001385 -0.000007048 5 6 0.000012649 0.000001904 -0.000006651 6 6 -0.000012888 -0.000007358 -0.000005060 7 6 0.000019747 0.000057114 -0.000004714 8 6 -0.000042942 0.000008512 0.000044561 9 1 0.000000805 0.000001225 0.000008559 10 1 0.000000939 -0.000000647 -0.000001999 11 1 0.000000529 0.000000697 -0.000003222 12 1 0.000001719 -0.000001439 0.000010667 13 1 -0.000008077 -0.000010165 0.000006768 14 1 -0.000009560 0.000006970 -0.000002992 15 16 -0.000008084 -0.000000339 -0.000021561 16 8 -0.000002478 -0.000003921 -0.000001679 17 8 0.000002112 -0.000003137 -0.000001849 18 1 0.000007487 0.000005898 -0.000001858 19 1 -0.000000666 0.000003322 -0.000002016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057114 RMS 0.000016456 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056539 RMS 0.000008888 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 --- -0.04201 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01481 0.01735 0.01965 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03194 0.03767 0.04069 0.04336 Eigenvalues --- 0.04550 0.04988 0.05000 0.05698 0.10314 Eigenvalues --- 0.10930 0.11041 0.11052 0.12199 0.12765 Eigenvalues --- 0.14794 0.14943 0.16009 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27065 0.27391 0.27709 Eigenvalues --- 0.27990 0.31690 0.35715 0.39205 0.42877 Eigenvalues --- 0.49758 0.52288 0.57007 0.60766 0.63726 Eigenvalues --- 0.70464 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.56804 -0.56797 0.24223 -0.24212 0.19987 D22 A31 A22 A28 R3 1 -0.19976 0.12038 0.10379 0.10369 0.09798 Angle between quadratic step and forces= 68.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040207 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75869 0.00000 0.00000 0.00001 0.00001 2.75870 R2 2.75388 0.00000 0.00000 0.00003 0.00003 2.75391 R3 2.59702 0.00003 0.00000 0.00000 0.00000 2.59703 R4 2.75390 -0.00001 0.00000 0.00000 0.00000 2.75391 R5 2.59712 -0.00006 0.00000 -0.00009 -0.00009 2.59703 R6 2.56045 -0.00002 0.00000 -0.00003 -0.00003 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 -0.00001 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56045 -0.00002 0.00000 -0.00004 -0.00004 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05206 -0.00001 0.00000 -0.00003 -0.00003 2.05203 R14 4.47394 0.00000 0.00000 0.00090 0.00090 4.47484 R15 2.04849 0.00001 0.00000 -0.00002 -0.00002 2.04847 R16 2.05200 0.00000 0.00000 0.00004 0.00004 2.05203 R17 4.47550 -0.00001 0.00000 -0.00067 -0.00067 4.47484 R18 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R19 2.69086 0.00000 0.00000 -0.00001 -0.00001 2.69085 R20 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.05911 0.00000 0.00000 -0.00002 -0.00002 2.05910 A2 2.09097 0.00001 0.00000 0.00018 0.00018 2.09115 A3 2.11861 0.00000 0.00000 -0.00010 -0.00010 2.11851 A4 2.05911 0.00000 0.00000 -0.00002 -0.00002 2.05910 A5 2.09107 0.00001 0.00000 0.00007 0.00007 2.09115 A6 2.11856 -0.00001 0.00000 -0.00004 -0.00004 2.11851 A7 2.11903 0.00000 0.00000 0.00002 0.00002 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11951 0.00000 0.00000 -0.00002 -0.00002 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10477 A14 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11950 0.00000 0.00000 -0.00002 -0.00002 2.11949 A19 2.16702 -0.00002 0.00000 -0.00013 -0.00013 2.16689 A20 1.59464 -0.00002 0.00000 -0.00024 -0.00024 1.59440 A21 2.11503 0.00002 0.00000 0.00018 0.00018 2.11521 A22 1.44662 0.00000 0.00000 -0.00048 -0.00048 1.44614 A23 1.95083 0.00000 0.00000 0.00008 0.00008 1.95092 A24 1.97760 0.00001 0.00000 0.00029 0.00029 1.97789 A25 2.16708 -0.00001 0.00000 -0.00019 -0.00019 2.16689 A26 1.59419 0.00000 0.00000 0.00021 0.00021 1.59440 A27 2.11515 0.00000 0.00000 0.00006 0.00006 2.11521 A28 1.44607 0.00000 0.00000 0.00008 0.00008 1.44614 A29 1.95089 0.00000 0.00000 0.00002 0.00002 1.95092 A30 1.97794 0.00000 0.00000 -0.00005 -0.00005 1.97789 A31 1.27889 0.00001 0.00000 0.00011 0.00011 1.27900 A32 1.98230 0.00000 0.00000 0.00012 0.00012 1.98242 A33 1.86936 0.00000 0.00000 0.00005 0.00005 1.86940 A34 1.98266 -0.00001 0.00000 -0.00025 -0.00025 1.98242 A35 1.86950 0.00000 0.00000 -0.00009 -0.00009 1.86940 A36 2.24411 0.00000 0.00000 0.00008 0.00008 2.24419 D1 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D2 -2.96238 0.00000 0.00000 -0.00006 -0.00006 -2.96244 D3 2.96205 0.00000 0.00000 0.00040 0.00040 2.96244 D4 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D5 -0.02494 0.00000 0.00000 -0.00041 -0.00041 -0.02534 D6 3.13389 0.00000 0.00000 -0.00049 -0.00049 3.13341 D7 -2.98403 -0.00001 0.00000 -0.00081 -0.00081 -2.98483 D8 0.17480 -0.00001 0.00000 -0.00089 -0.00089 0.17392 D9 0.64350 -0.00001 0.00000 -0.00060 -0.00060 0.64290 D10 -0.79335 0.00001 0.00000 0.00013 0.00013 -0.79322 D11 -2.86146 0.00000 0.00000 -0.00012 -0.00012 -2.86157 D12 -2.68387 0.00000 0.00000 -0.00021 -0.00021 -2.68408 D13 2.16246 0.00001 0.00000 0.00052 0.00052 2.16298 D14 0.09436 0.00000 0.00000 0.00027 0.00027 0.09463 D15 0.02499 0.00000 0.00000 0.00036 0.00036 0.02534 D16 -3.13381 0.00000 0.00000 0.00041 0.00041 -3.13341 D17 2.98437 0.00000 0.00000 0.00047 0.00047 2.98483 D18 -0.17443 0.00000 0.00000 0.00051 0.00051 -0.17392 D19 -0.64251 -0.00001 0.00000 -0.00039 -0.00039 -0.64290 D20 0.79336 -0.00001 0.00000 -0.00014 -0.00014 0.79322 D21 2.86160 0.00000 0.00000 -0.00003 -0.00003 2.86157 D22 2.68458 0.00000 0.00000 -0.00049 -0.00049 2.68408 D23 -2.16274 -0.00001 0.00000 -0.00024 -0.00024 -2.16298 D24 -0.09450 0.00000 0.00000 -0.00013 -0.00013 -0.09463 D25 -0.02561 0.00000 0.00000 -0.00039 -0.00039 -0.02600 D26 3.12094 0.00000 0.00000 -0.00026 -0.00026 3.12068 D27 3.13392 0.00000 0.00000 -0.00044 -0.00044 3.13348 D28 -0.00271 0.00000 0.00000 -0.00031 -0.00031 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13681 0.00000 0.00000 0.00011 0.00011 -3.13670 D31 3.13681 0.00000 0.00000 -0.00012 -0.00012 3.13670 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 0.02560 0.00000 0.00000 0.00040 0.00040 0.02600 D34 -3.13397 0.00000 0.00000 0.00048 0.00048 -3.13348 D35 -3.12097 0.00000 0.00000 0.00029 0.00029 -3.12068 D36 0.00265 0.00000 0.00000 0.00037 0.00037 0.00302 D37 0.87992 -0.00002 0.00000 -0.00018 -0.00018 0.87973 D38 -1.02183 -0.00001 0.00000 0.00007 0.00007 -1.02176 D39 2.68178 -0.00001 0.00000 -0.00027 -0.00027 2.68151 D40 -1.28897 0.00000 0.00000 -0.00011 -0.00011 -1.28909 D41 3.09247 0.00000 0.00000 0.00014 0.00014 3.09261 D42 0.51290 0.00000 0.00000 -0.00020 -0.00020 0.51270 D43 3.06235 0.00000 0.00000 -0.00002 -0.00001 3.06233 D44 1.16060 0.00000 0.00000 0.00024 0.00024 1.16084 D45 -1.41897 0.00000 0.00000 -0.00010 -0.00010 -1.41907 D46 -0.87994 0.00000 0.00000 0.00021 0.00021 -0.87973 D47 1.02133 0.00001 0.00000 0.00043 0.00043 1.02176 D48 -2.68163 0.00000 0.00000 0.00011 0.00011 -2.68152 D49 1.28910 -0.00001 0.00000 -0.00001 -0.00001 1.28909 D50 -3.09282 0.00000 0.00000 0.00020 0.00020 -3.09261 D51 -0.51259 -0.00001 0.00000 -0.00011 -0.00011 -0.51270 D52 -3.06238 0.00000 0.00000 0.00005 0.00005 -3.06233 D53 -1.16110 0.00000 0.00000 0.00026 0.00026 -1.16084 D54 1.41912 0.00000 0.00000 -0.00005 -0.00005 1.41907 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001312 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-4.747354D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3675 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3683 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9785 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8037 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3876 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9785 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8096 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3843 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4112 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1422 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.439 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5943 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6238 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7813 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5946 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7813 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4115 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1423 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4385 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1613 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3664 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1821 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8852 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7745 -DE/DX = 0.0 ! ! A24 A(15,7,18) 113.3081 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1647 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3403 -DE/DX = 0.0 ! ! A27 A(2,8,19) 121.1891 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8535 -DE/DX = 0.0 ! ! A29 A(14,8,19) 111.7779 -DE/DX = 0.0 ! ! A30 A(15,8,19) 113.3275 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2748 -DE/DX = 0.0 ! ! A32 A(7,15,16) 113.5772 -DE/DX = 0.0 ! ! A33 A(7,15,17) 107.1064 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5983 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1144 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5781 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0018 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.732 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7128 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0174 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4288 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5587 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -170.9721 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 10.0155 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.87 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4558 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9493 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7743 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.8999 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4063 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4316 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5541 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 170.9916 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9941 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8131 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4564 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9578 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.8148 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9157 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4142 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4676 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8167 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5605 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1553 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0003 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7258 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7261 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0006 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.467 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.563 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8181 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1519 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4155 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -58.5463 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 153.655 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8526 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 177.1856 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 29.3868 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 175.4595 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) 66.4977 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) -81.301 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.417 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.5179 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.646 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8598 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -177.2053 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -29.3692 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -175.4612 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) -66.5263 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) 81.3098 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C8H8O2S1|AF2115|12-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.7928120529,0.7397002369,-0.3801766756|C,- 0.7788718109,-0.7196493954,-0.4152526327|C,-1.9674530093,-1.425980999, 0.0452918798|C,-3.0674766605,-0.7567932991,0.4671559514|C,-3.081306133 8,0.6907079444,0.5019221484|C,-1.9944542146,1.4002654596,0.1131784558| C,0.3692437524,1.4393953767,-0.6008918882|C,0.3961310905,-1.3857599041 ,-0.6691439243|H,-1.9394882485,-2.5152245492,0.0202252793|H,-3.9647309 794,-1.281220985,0.7942558433|H,-3.9882583366,1.1815994071,0.853417968 9|H,-1.9873323838,2.4897934165,0.14040851|H,1.1335573488,1.1430213314, -1.3130555416|H,1.1545491518,-1.0406752183,-1.3654421452|S,1.575250612 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 09:19:32 2017.