Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3960. 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 17-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_reactants_pm6.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.58995 0.70593 0.19812 C -4.20122 -0.36311 -1.34797 C -4.65775 1.0047 -1.70444 C -2.96028 1.93958 -0.18292 H -4.58024 -2.45895 -1.22651 H -2.12867 0.45658 1.14665 C -4.92915 -1.47335 -1.49648 C -5.89057 1.33737 -2.08684 H -2.85489 2.83955 0.40459 H -6.18347 2.3471 -2.34022 H -6.7012 0.62712 -2.17679 H -5.93372 -1.47783 -1.89492 C -3.53367 2.03441 -1.57425 H -3.80892 3.05763 -1.89799 C -2.79599 -0.38213 -0.80451 H -2.47375 -1.37569 -0.445 O -2.10677 1.50258 -2.92519 S -1.34992 0.00384 -2.68065 O 0.01519 0.16343 -2.19924 Add virtual bond connecting atoms O17 and C13 Dist= 3.85D+00. The following ModRedundant input section has been read: B 13 17 F B 15 18 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3432 estimate D2E/DX2 ! ! R2 R(1,6) 1.0838 estimate D2E/DX2 ! ! R3 R(1,15) 1.4939 estimate D2E/DX2 ! ! R4 R(2,3) 1.4854 estimate D2E/DX2 ! ! R5 R(2,7) 1.3359 estimate D2E/DX2 ! ! R6 R(2,15) 1.5068 estimate D2E/DX2 ! ! R7 R(3,8) 1.3329 estimate D2E/DX2 ! ! R8 R(3,13) 1.53 estimate D2E/DX2 ! ! R9 R(4,9) 1.0799 estimate D2E/DX2 ! ! R10 R(4,13) 1.5078 estimate D2E/DX2 ! ! R11 R(5,7) 1.0798 estimate D2E/DX2 ! ! R12 R(7,12) 1.0807 estimate D2E/DX2 ! ! R13 R(8,10) 1.0814 estimate D2E/DX2 ! ! R14 R(8,11) 1.0815 estimate D2E/DX2 ! ! R15 R(13,14) 1.108 estimate D2E/DX2 ! ! R16 R(13,17) 2.0357 Frozen ! ! R17 R(15,16) 1.1046 estimate D2E/DX2 ! ! R18 R(15,18) 2.4 Frozen ! ! R19 R(17,18) 1.6967 estimate D2E/DX2 ! ! R20 R(18,19) 1.4563 estimate D2E/DX2 ! ! A1 A(4,1,6) 125.2338 estimate D2E/DX2 ! ! A2 A(4,1,15) 116.137 estimate D2E/DX2 ! ! A3 A(6,1,15) 118.5888 estimate D2E/DX2 ! ! A4 A(3,2,7) 124.8307 estimate D2E/DX2 ! ! A5 A(3,2,15) 112.6318 estimate D2E/DX2 ! ! A6 A(7,2,15) 122.5333 estimate D2E/DX2 ! ! A7 A(2,3,8) 125.6566 estimate D2E/DX2 ! ! A8 A(2,3,13) 111.9328 estimate D2E/DX2 ! ! A9 A(8,3,13) 122.409 estimate D2E/DX2 ! ! A10 A(1,4,9) 125.7432 estimate D2E/DX2 ! ! A11 A(1,4,13) 115.1108 estimate D2E/DX2 ! ! A12 A(9,4,13) 119.1234 estimate D2E/DX2 ! ! A13 A(2,7,5) 123.6908 estimate D2E/DX2 ! ! A14 A(2,7,12) 123.4318 estimate D2E/DX2 ! ! A15 A(5,7,12) 112.8765 estimate D2E/DX2 ! ! A16 A(3,8,10) 123.4169 estimate D2E/DX2 ! ! A17 A(3,8,11) 123.5858 estimate D2E/DX2 ! ! A18 A(10,8,11) 112.9973 estimate D2E/DX2 ! ! A19 A(3,13,4) 108.3957 estimate D2E/DX2 ! ! A20 A(3,13,14) 114.4668 estimate D2E/DX2 ! ! A21 A(3,13,17) 106.4209 estimate D2E/DX2 ! ! A22 A(4,13,14) 114.9726 estimate D2E/DX2 ! ! A23 A(4,13,17) 109.2309 estimate D2E/DX2 ! ! A24 A(14,13,17) 102.797 estimate D2E/DX2 ! ! A25 A(1,15,2) 111.1933 estimate D2E/DX2 ! ! A26 A(1,15,16) 113.3558 estimate D2E/DX2 ! ! A27 A(2,15,16) 113.6276 estimate D2E/DX2 ! ! A28 A(13,17,18) 116.6023 estimate D2E/DX2 ! ! A29 A(17,18,19) 111.6533 estimate D2E/DX2 ! ! D1 D(6,1,4,9) -0.4847 estimate D2E/DX2 ! ! D2 D(6,1,4,13) 177.7604 estimate D2E/DX2 ! ! D3 D(15,1,4,9) -178.1307 estimate D2E/DX2 ! ! D4 D(15,1,4,13) 0.1144 estimate D2E/DX2 ! ! D5 D(4,1,15,2) -50.6885 estimate D2E/DX2 ! ! D6 D(4,1,15,16) 179.8421 estimate D2E/DX2 ! ! D7 D(6,1,15,2) 131.5011 estimate D2E/DX2 ! ! D8 D(6,1,15,16) 2.0317 estimate D2E/DX2 ! ! D9 D(7,2,3,8) 7.4101 estimate D2E/DX2 ! ! D10 D(7,2,3,13) -173.0378 estimate D2E/DX2 ! ! D11 D(15,2,3,8) -173.3145 estimate D2E/DX2 ! ! D12 D(15,2,3,13) 6.2376 estimate D2E/DX2 ! ! D13 D(3,2,7,5) -179.6957 estimate D2E/DX2 ! ! D14 D(3,2,7,12) -0.082 estimate D2E/DX2 ! ! D15 D(15,2,7,5) 1.0976 estimate D2E/DX2 ! ! D16 D(15,2,7,12) -179.2887 estimate D2E/DX2 ! ! D17 D(3,2,15,1) 45.2027 estimate D2E/DX2 ! ! D18 D(3,2,15,16) 174.5282 estimate D2E/DX2 ! ! D19 D(7,2,15,1) -135.5028 estimate D2E/DX2 ! ! D20 D(7,2,15,16) -6.1773 estimate D2E/DX2 ! ! D21 D(2,3,8,10) -179.8869 estimate D2E/DX2 ! ! D22 D(2,3,8,11) 0.0679 estimate D2E/DX2 ! ! D23 D(13,3,8,10) 0.6052 estimate D2E/DX2 ! ! D24 D(13,3,8,11) -179.44 estimate D2E/DX2 ! ! D25 D(2,3,13,4) -54.2633 estimate D2E/DX2 ! ! D26 D(2,3,13,14) 175.9341 estimate D2E/DX2 ! ! D27 D(2,3,13,17) 63.1165 estimate D2E/DX2 ! ! D28 D(8,3,13,4) 125.3056 estimate D2E/DX2 ! ! D29 D(8,3,13,14) -4.497 estimate D2E/DX2 ! ! D30 D(8,3,13,17) -117.3146 estimate D2E/DX2 ! ! D31 D(1,4,13,3) 52.3075 estimate D2E/DX2 ! ! D32 D(1,4,13,14) -178.1708 estimate D2E/DX2 ! ! D33 D(1,4,13,17) -63.2576 estimate D2E/DX2 ! ! D34 D(9,4,13,3) -129.323 estimate D2E/DX2 ! ! D35 D(9,4,13,14) 0.1987 estimate D2E/DX2 ! ! D36 D(9,4,13,17) 115.1119 estimate D2E/DX2 ! ! D37 D(3,13,17,18) -63.6194 estimate D2E/DX2 ! ! D38 D(4,13,17,18) 53.2043 estimate D2E/DX2 ! ! D39 D(14,13,17,18) 175.7357 estimate D2E/DX2 ! ! D40 D(13,17,18,19) -107.0616 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.589954 0.705933 0.198123 2 6 0 -4.201221 -0.363114 -1.347974 3 6 0 -4.657754 1.004702 -1.704436 4 6 0 -2.960283 1.939576 -0.182920 5 1 0 -4.580243 -2.458949 -1.226505 6 1 0 -2.128669 0.456578 1.146653 7 6 0 -4.929149 -1.473355 -1.496480 8 6 0 -5.890574 1.337374 -2.086838 9 1 0 -2.854887 2.839547 0.404588 10 1 0 -6.183465 2.347100 -2.340216 11 1 0 -6.701197 0.627118 -2.176793 12 1 0 -5.933715 -1.477832 -1.894915 13 6 0 -3.533671 2.034413 -1.574246 14 1 0 -3.808923 3.057634 -1.897994 15 6 0 -2.795994 -0.382128 -0.804512 16 1 0 -2.473749 -1.375686 -0.445002 17 8 0 -2.106771 1.502584 -2.925193 18 16 0 -1.349915 0.003838 -2.680648 19 8 0 0.015195 0.163425 -2.199244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.475774 0.000000 3 C 2.825737 1.485398 0.000000 4 C 1.343210 2.863505 2.463820 0.000000 5 H 4.000912 2.133292 3.497328 4.802121 0.000000 6 H 1.083822 3.345225 3.850379 2.158386 4.488028 7 C 3.618399 1.335877 2.501533 4.153308 1.079823 8 C 4.063725 2.508285 1.332947 3.546006 4.107214 9 H 2.159890 3.891160 3.326405 1.079917 5.806150 10 H 4.695734 3.501299 2.129329 3.899859 5.187367 11 H 4.748553 2.813784 2.131044 4.437625 3.863328 12 H 4.508922 2.131496 2.797737 4.842613 1.800347 13 C 2.407645 2.498991 1.529973 1.507832 4.626720 14 H 3.377882 3.486823 2.229912 2.216241 5.610572 15 C 1.493856 1.506776 2.489842 2.409082 2.770344 16 H 2.181800 2.196547 3.467319 3.361006 2.494298 17 O 3.259328 3.217945 2.871524 2.905083 4.969643 18 S 3.212157 3.168694 3.591172 3.546690 4.314495 19 O 3.581687 4.333598 4.773786 4.009207 5.379695 6 7 8 9 10 6 H 0.000000 7 C 4.307375 0.000000 8 C 5.038174 3.028706 0.000000 9 H 2.599345 5.149538 4.204655 0.000000 10 H 5.672186 4.108659 1.081449 4.342336 0.000000 11 H 5.655297 2.831072 1.081511 5.133466 1.803633 12 H 5.241322 1.080705 2.822070 5.779849 3.858856 13 C 3.444835 3.775956 2.510698 2.241600 2.775949 14 H 4.342651 4.684654 2.707070 2.501925 2.517711 15 C 2.226162 2.493982 3.765298 3.441596 4.613245 16 H 2.451456 2.672851 4.661653 4.316857 5.586856 17 O 4.204109 4.343185 3.879085 3.665322 4.204146 18 S 3.931878 4.049107 4.769540 4.452512 5.382377 19 O 3.984610 5.255422 6.022367 4.709452 6.573560 11 12 13 14 15 11 H 0.000000 12 H 2.258163 0.000000 13 C 3.518062 4.266017 0.000000 14 H 3.788190 5.008513 1.107952 0.000000 15 C 4.260557 3.497833 2.641274 3.748825 0.000000 16 H 4.988150 3.752872 3.745317 4.852649 1.104648 17 O 4.736591 4.958816 2.035668 2.524013 2.919667 18 S 5.410967 4.880978 3.180590 3.998117 2.400000 19 O 6.732417 6.178663 4.060255 4.805317 3.185230 16 17 18 19 16 H 0.000000 17 O 3.817127 0.000000 18 S 2.857307 1.696724 0.000000 19 O 3.411901 2.612104 1.456277 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 -0.046199 -0.384160 1.870408 2 6 0 1.203190 0.943792 0.195586 3 6 0 1.667689 -0.346186 -0.375909 4 6 0 0.321540 -1.545093 1.303648 5 1 0 1.476470 3.041336 0.472286 6 1 0 -0.346688 -0.260682 2.904395 7 6 0 1.828458 2.114563 0.044251 8 6 0 2.830896 -0.547872 -0.994794 9 1 0 0.373276 -2.501817 1.801870 10 1 0 3.132153 -1.504369 -1.399627 11 1 0 3.570756 0.226512 -1.145131 12 1 0 2.745145 2.231955 -0.515953 13 6 0 0.645271 -1.465011 -0.166842 14 1 0 0.917570 -2.429592 -0.639064 15 6 0 -0.083009 0.805982 0.968292 16 1 0 -0.393479 1.734218 1.480380 17 8 0 -1.025556 -0.916721 -1.192346 18 16 0 -1.812428 0.491254 -0.665739 19 8 0 -3.059865 0.185006 0.020449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5322809 0.7883125 0.7373195 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 337.7652255657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.879050652779E-01 A.U. after 21 cycles NFock= 20 Conv=0.98D-08 -V/T= 1.0026 ********************************************************************** 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 -- -1.13827 -1.09353 -1.01419 -0.98465 -0.96044 Alpha occ. eigenvalues -- -0.88178 -0.85038 -0.76995 -0.75744 -0.71042 Alpha occ. eigenvalues -- -0.63369 -0.61475 -0.60087 -0.55697 -0.54838 Alpha occ. eigenvalues -- -0.53846 -0.52301 -0.50608 -0.49924 -0.48515 Alpha occ. eigenvalues -- -0.47215 -0.45157 -0.44321 -0.42532 -0.40092 Alpha occ. eigenvalues -- -0.39715 -0.37634 -0.36705 -0.30725 Alpha virt. eigenvalues -- -0.04673 -0.03308 0.00669 0.02350 0.04114 Alpha virt. eigenvalues -- 0.04759 0.06749 0.11491 0.12781 0.13492 Alpha virt. eigenvalues -- 0.14809 0.15931 0.17663 0.18814 0.19149 Alpha virt. eigenvalues -- 0.19797 0.20097 0.20378 0.20545 0.20704 Alpha virt. eigenvalues -- 0.21100 0.21384 0.21537 0.21725 0.22023 Alpha virt. eigenvalues -- 0.22629 0.23427 0.25475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.950016 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.874788 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.054206 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.357584 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.836713 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860459 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.419625 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.305683 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.822915 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842484 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.833587 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839176 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 3.730660 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.865324 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.438335 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.846708 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.687326 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.821477 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 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 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612934 Mulliken charges: 1 1 C 0.049984 2 C 0.125212 3 C -0.054206 4 C -0.357584 5 H 0.163287 6 H 0.139541 7 C -0.419625 8 C -0.305683 9 H 0.177085 10 H 0.157516 11 H 0.166413 12 H 0.160824 13 C 0.269340 14 H 0.134676 15 C -0.438335 16 H 0.153292 17 O -0.687326 18 S 1.178523 19 O -0.612934 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.189526 2 C 0.125212 3 C -0.054206 4 C -0.180499 7 C -0.095514 8 C 0.018246 13 C 0.404017 15 C -0.285043 17 O -0.687326 18 S 1.178523 19 O -0.612934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9774 Y= 1.1020 Z= 0.2694 Tot= 4.1360 N-N= 3.377652255657D+02 E-N=-6.048496689673D+02 KE=-3.388767639340D+01 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 0.007004602 -0.042801104 -0.031069175 2 6 0.028997924 0.005916769 -0.003815937 3 6 0.033238782 0.001837848 -0.013185423 4 6 -0.010012974 0.017709978 -0.053602906 5 1 0.000185740 0.000627878 -0.000338444 6 1 0.002295432 0.000562976 -0.000482236 7 6 -0.002580611 -0.001869175 -0.001479285 8 6 -0.000109011 0.004359846 -0.001624810 9 1 0.002691452 0.001004903 -0.002535331 10 1 -0.000331300 0.000176080 -0.000949099 11 1 -0.000352056 -0.000452568 0.001828816 12 1 0.000481090 -0.000228772 0.000815821 13 6 0.000985150 -0.006394612 0.028937920 14 1 0.015676393 -0.010678194 -0.010843685 15 6 0.003355827 0.005867232 0.014675429 16 1 0.001919889 0.007591083 -0.008302767 17 8 -0.015527530 -0.050262159 0.048893925 18 16 -0.052479829 0.074254603 0.034578748 19 8 -0.015438971 -0.007222614 -0.001501561 ------------------------------------------------------------------- Cartesian Forces: Max 0.074254603 RMS 0.020954820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083970220 RMS 0.016231581 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00233 0.00831 0.01199 0.01339 0.01353 Eigenvalues --- 0.01574 0.01670 0.02059 0.02536 0.02937 Eigenvalues --- 0.02937 0.02976 0.02976 0.04615 0.05391 Eigenvalues --- 0.08098 0.11071 0.11237 0.14441 0.15984 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18870 0.21313 0.22069 0.24998 0.24999 Eigenvalues --- 0.25000 0.28304 0.29593 0.30729 0.31778 Eigenvalues --- 0.32818 0.33173 0.33223 0.35536 0.35812 Eigenvalues --- 0.35820 0.35909 0.36004 0.36016 0.36287 Eigenvalues --- 0.53907 0.58139 0.58815 0.931901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.75365357D-02 EMin= 2.32775640D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.838 Iteration 1 RMS(Cart)= 0.08695230 RMS(Int)= 0.00457547 Iteration 2 RMS(Cart)= 0.00581236 RMS(Int)= 0.00157948 Iteration 3 RMS(Cart)= 0.00001462 RMS(Int)= 0.00157946 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00157946 Iteration 1 RMS(Cart)= 0.00016019 RMS(Int)= 0.00003827 Iteration 2 RMS(Cart)= 0.00001544 RMS(Int)= 0.00003990 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00004022 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00004025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53830 0.02913 0.00000 0.03894 0.03889 2.57719 R2 2.04813 0.00043 0.00000 0.00086 0.00086 2.04899 R3 2.82298 -0.03778 0.00000 -0.08017 -0.08021 2.74277 R4 2.80700 0.00720 0.00000 0.01412 0.01393 2.82092 R5 2.52444 0.00238 0.00000 0.00312 0.00312 2.52756 R6 2.84739 -0.02054 0.00000 -0.04503 -0.04507 2.80232 R7 2.51890 0.00197 0.00000 0.00255 0.00255 2.52146 R8 2.89123 -0.02383 0.00000 -0.05920 -0.05938 2.83185 R9 2.04075 -0.00028 0.00000 -0.00056 -0.00056 2.04019 R10 2.84939 -0.04345 0.00000 -0.09954 -0.09956 2.74983 R11 2.04057 -0.00060 0.00000 -0.00120 -0.00120 2.03937 R12 2.04224 -0.00075 0.00000 -0.00150 -0.00150 2.04073 R13 2.04364 0.00048 0.00000 0.00096 0.00096 2.04460 R14 2.04376 0.00041 0.00000 0.00082 0.00082 2.04458 R15 2.09373 -0.01059 0.00000 -0.02301 -0.02301 2.07072 R16 3.84685 -0.06803 0.00000 0.00000 0.00000 3.84685 R17 2.08748 -0.00897 0.00000 -0.01932 -0.01932 2.06817 R18 4.53534 -0.05477 0.00000 0.00000 0.00000 4.53534 R19 3.20634 -0.08397 0.00000 -0.16754 -0.16743 3.03891 R20 2.75196 -0.01576 0.00000 -0.01335 -0.01335 2.73861 A1 2.18574 -0.00242 0.00000 -0.01972 -0.01857 2.16717 A2 2.02697 0.00475 0.00000 0.03905 0.03646 2.06343 A3 2.06976 -0.00217 0.00000 -0.01843 -0.01728 2.05248 A4 2.17871 -0.00230 0.00000 -0.01719 -0.01588 2.16283 A5 1.96580 0.00341 0.00000 0.03120 0.02829 1.99409 A6 2.13861 -0.00106 0.00000 -0.01373 -0.01241 2.12620 A7 2.19312 -0.00049 0.00000 -0.00912 -0.00772 2.18540 A8 1.95360 0.00811 0.00000 0.03765 0.03457 1.98816 A9 2.13644 -0.00765 0.00000 -0.02872 -0.02735 2.10909 A10 2.19463 -0.00130 0.00000 -0.01294 -0.01172 2.18291 A11 2.00906 0.00573 0.00000 0.03754 0.03505 2.04411 A12 2.07910 -0.00434 0.00000 -0.02430 -0.02308 2.05601 A13 2.15881 -0.00062 0.00000 -0.00239 -0.00239 2.15643 A14 2.15429 0.00061 0.00000 0.00236 0.00236 2.15665 A15 1.97007 0.00000 0.00000 0.00001 0.00001 1.97008 A16 2.15403 0.00103 0.00000 0.00396 0.00396 2.15799 A17 2.15698 -0.00117 0.00000 -0.00452 -0.00453 2.15245 A18 1.97217 0.00015 0.00000 0.00056 0.00056 1.97273 A19 1.89186 0.00462 0.00000 0.05281 0.04785 1.93971 A20 1.99782 0.00787 0.00000 0.05064 0.04605 2.04387 A21 1.85739 -0.00634 0.00000 -0.05352 -0.05274 1.80465 A22 2.00665 0.00635 0.00000 0.04230 0.03728 2.04393 A23 1.90644 -0.00446 0.00000 -0.04901 -0.04839 1.85805 A24 1.79415 -0.01069 0.00000 -0.06504 -0.06291 1.73123 A25 1.94069 0.00402 0.00000 0.04474 0.03849 1.97918 A26 1.97843 0.00602 0.00000 0.04400 0.04079 2.01922 A27 1.98318 0.00572 0.00000 0.04132 0.03801 2.02119 A28 2.03509 -0.00892 0.00000 -0.06018 -0.06311 1.97198 A29 1.94872 0.01508 0.00000 0.04109 0.04109 1.98981 D1 -0.00846 0.00040 0.00000 0.00708 0.00716 -0.00130 D2 3.10250 0.00384 0.00000 0.01850 0.01865 3.12116 D3 -3.10897 -0.00406 0.00000 -0.01856 -0.01861 -3.12758 D4 0.00200 -0.00062 0.00000 -0.00715 -0.00712 -0.00513 D5 -0.88468 0.01679 0.00000 0.13455 0.13580 -0.74888 D6 3.13884 0.00017 0.00000 0.00020 -0.00033 3.13850 D7 2.29513 0.01266 0.00000 0.11085 0.11188 2.40700 D8 0.03546 -0.00395 0.00000 -0.02350 -0.02426 0.01120 D9 0.12933 0.00066 0.00000 0.00395 0.00377 0.13310 D10 -3.02008 -0.00343 0.00000 -0.02269 -0.02329 -3.04337 D11 -3.02491 0.00404 0.00000 0.02915 0.02910 -2.99581 D12 0.10887 -0.00006 0.00000 0.00251 0.00204 0.11091 D13 -3.13628 0.00160 0.00000 0.01144 0.01123 -3.12505 D14 -0.00143 0.00139 0.00000 0.00942 0.00921 0.00778 D15 0.01916 -0.00212 0.00000 -0.01644 -0.01622 0.00293 D16 -3.12918 -0.00233 0.00000 -0.01846 -0.01825 3.13576 D17 0.78894 -0.01548 0.00000 -0.12713 -0.12831 0.66063 D18 3.04609 0.00134 0.00000 0.00904 0.00946 3.05555 D19 -2.36497 -0.01221 0.00000 -0.10264 -0.10360 -2.46857 D20 -0.10781 0.00461 0.00000 0.03352 0.03416 -0.07365 D21 -3.13962 -0.00154 0.00000 -0.00800 -0.00778 3.13579 D22 0.00119 -0.00072 0.00000 -0.00013 0.00009 0.00128 D23 0.01056 0.00289 0.00000 0.02098 0.02076 0.03133 D24 -3.13182 0.00371 0.00000 0.02886 0.02864 -3.10318 D25 -0.94707 0.01520 0.00000 0.11560 0.11757 -0.82951 D26 3.07063 -0.00387 0.00000 -0.02922 -0.03086 3.03977 D27 1.10159 0.00897 0.00000 0.05676 0.05597 1.15756 D28 2.18700 0.01129 0.00000 0.09005 0.09190 2.27890 D29 -0.07849 -0.00778 0.00000 -0.05477 -0.05652 -0.13500 D30 -2.04753 0.00506 0.00000 0.03120 0.03031 -2.01722 D31 0.91294 -0.01579 0.00000 -0.11379 -0.11571 0.79723 D32 -3.10967 0.00423 0.00000 0.03653 0.03759 -3.07208 D33 -1.10405 -0.00840 0.00000 -0.05285 -0.05205 -1.15611 D34 -2.25711 -0.01255 0.00000 -0.10307 -0.10496 -2.36207 D35 0.00347 0.00747 0.00000 0.04726 0.04834 0.05181 D36 2.00908 -0.00516 0.00000 -0.04212 -0.04130 1.96778 D37 -1.11037 0.00216 0.00000 0.02537 0.02639 -1.08397 D38 0.92859 0.00190 0.00000 0.03365 0.03274 0.96134 D39 3.06717 0.00114 0.00000 0.02260 0.02255 3.08971 D40 -1.86858 0.00970 0.00000 0.11462 0.11462 -1.75395 Item Value Threshold Converged? Maximum Force 0.083975 0.000450 NO RMS Force 0.013484 0.000300 NO Maximum Displacement 0.433847 0.001800 NO RMS Displacement 0.089206 0.001200 NO Predicted change in Energy=-3.487915D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539211 0.683222 0.159968 2 6 0 -4.169265 -0.374481 -1.336484 3 6 0 -4.621798 1.000182 -1.702374 4 6 0 -2.917123 1.933302 -0.232969 5 1 0 -4.579612 -2.465125 -1.236000 6 1 0 -2.029777 0.465849 1.092110 7 6 0 -4.906833 -1.475679 -1.516302 8 6 0 -5.850108 1.322284 -2.112072 9 1 0 -2.754484 2.837493 0.334101 10 1 0 -6.152348 2.329610 -2.366195 11 1 0 -6.649566 0.601025 -2.218194 12 1 0 -5.895754 -1.467716 -1.950096 13 6 0 -3.569319 2.052625 -1.528289 14 1 0 -3.812390 3.063733 -1.873692 15 6 0 -2.817301 -0.429366 -0.729648 16 1 0 -2.493909 -1.412880 -0.374843 17 8 0 -2.172911 1.558846 -2.924774 18 16 0 -1.518852 0.111248 -2.674325 19 8 0 -0.214388 0.154594 -2.044477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.452586 0.000000 3 C 2.811751 1.492768 0.000000 4 C 1.363788 2.848063 2.436345 0.000000 5 H 4.003005 2.132903 3.496804 4.807920 0.000000 6 H 1.084279 3.343894 3.848794 2.167171 4.529057 7 C 3.616125 1.337527 2.499150 4.150547 1.079188 8 C 4.066030 2.511131 1.334297 3.536491 4.089759 9 H 2.171992 3.887060 3.318102 1.079621 5.823578 10 H 4.706043 3.507852 2.133218 3.895432 5.171104 11 H 4.749466 2.807297 2.130080 4.432517 3.827622 12 H 4.510574 2.133646 2.788341 4.836082 1.799163 13 C 2.405535 2.507502 1.498551 1.455146 4.638555 14 H 3.379880 3.498180 2.223226 2.184342 5.618144 15 C 1.451413 1.482926 2.499202 2.416372 2.739790 16 H 2.163728 2.193136 3.480390 3.375822 2.489772 17 O 3.227464 3.200913 2.793459 2.817780 4.983624 18 S 3.066187 3.008395 3.370929 3.351904 4.251439 19 O 3.247126 4.052435 4.500813 3.708118 5.154779 6 7 8 9 10 6 H 0.000000 7 C 4.341750 0.000000 8 C 5.059168 3.012193 0.000000 9 H 2.593159 5.163337 4.226406 0.000000 10 H 5.694651 4.093146 1.081958 4.369784 0.000000 11 H 5.684965 2.800441 1.081947 5.166010 1.804753 12 H 5.285779 1.079910 2.795070 5.798271 3.828663 13 C 3.428488 3.773330 2.464995 2.179098 2.729624 14 H 4.326972 4.683139 2.691052 2.458597 2.501379 15 C 2.177247 2.465713 3.765274 3.436259 4.627393 16 H 2.428373 2.670032 4.665100 4.316964 5.599632 17 O 4.165391 4.320470 3.773357 3.548722 4.091700 18 S 3.817436 3.916347 4.532385 4.243798 5.146392 19 O 3.637402 4.995578 5.755816 4.394050 6.331948 11 12 13 14 15 11 H 0.000000 12 H 2.218062 0.000000 13 C 3.474339 4.240639 0.000000 14 H 3.772688 4.988012 1.095776 0.000000 15 C 4.238364 3.470524 2.713602 3.807988 0.000000 16 H 4.972247 3.749263 3.807449 4.901531 1.094427 17 O 4.632183 4.895879 2.035668 2.461169 3.030973 18 S 5.174183 4.709024 3.047418 3.823414 2.400000 19 O 6.452984 5.909206 3.889028 4.630106 2.974044 16 17 18 19 16 H 0.000000 17 O 3.928911 0.000000 18 S 2.925974 1.608122 0.000000 19 O 3.231234 2.565670 1.449212 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 -0.223021 -0.161220 1.857983 2 6 0 1.153137 0.946248 0.156549 3 6 0 1.586139 -0.414161 -0.279517 4 6 0 0.129048 -1.399019 1.406519 5 1 0 1.518197 3.046873 0.214711 6 1 0 -0.602579 0.038582 2.853812 7 6 0 1.828974 2.067792 -0.116145 8 6 0 2.753111 -0.701137 -0.859319 9 1 0 0.071267 -2.309502 1.983810 10 1 0 3.043295 -1.698871 -1.160899 11 1 0 3.510544 0.042008 -1.070603 12 1 0 2.747335 2.088420 -0.683942 13 6 0 0.596511 -1.495512 0.031886 14 1 0 0.815459 -2.498281 -0.351835 15 6 0 -0.101595 0.961976 0.946782 16 1 0 -0.398000 1.934942 1.350827 17 8 0 -0.994090 -1.034460 -1.151906 18 16 0 -1.644641 0.393825 -0.801420 19 8 0 -2.846545 0.312562 0.004208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5216079 0.8542188 0.7965832 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 341.8694029331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998341 0.052362 0.019232 0.014286 Ang= 6.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.493303934485E-01 A.U. after 17 cycles NFock= 16 Conv=0.71D-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 0.001933697 -0.036575175 -0.018622932 2 6 0.012870394 0.005020534 -0.005952228 3 6 0.020564244 -0.005408177 -0.012378265 4 6 -0.010928908 0.017107486 -0.037285546 5 1 0.000185711 0.000215159 -0.000211784 6 1 0.005343717 0.003017043 0.000475310 7 6 -0.003531134 -0.001921686 -0.002322213 8 6 -0.003562601 0.001527502 -0.001934443 9 1 0.006492528 0.000863097 0.000438908 10 1 0.000040226 -0.000202581 -0.000799857 11 1 -0.000531895 -0.000154027 0.001087597 12 1 0.000304146 -0.000271453 0.000459688 13 6 0.005449570 -0.002017130 0.025998005 14 1 0.009344286 -0.005033525 -0.009727880 15 6 -0.001088350 0.018259808 0.009993813 16 1 0.003721007 0.002982994 -0.007919689 17 8 -0.011644120 -0.048588507 0.037010354 18 16 -0.029844770 0.057524112 0.027363015 19 8 -0.005117746 -0.006345473 -0.005671854 ------------------------------------------------------------------- Cartesian Forces: Max 0.057524112 RMS 0.016111677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060574643 RMS 0.010940853 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.86D-02 DEPred=-3.49D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 5.0454D-01 1.4318D+00 Trust test= 1.11D+00 RLast= 4.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00819 0.01150 0.01250 0.01400 Eigenvalues --- 0.01567 0.01570 0.01972 0.02144 0.02937 Eigenvalues --- 0.02937 0.02975 0.02977 0.03999 0.05594 Eigenvalues --- 0.09136 0.12019 0.12131 0.14868 0.15687 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16033 Eigenvalues --- 0.17236 0.19855 0.21848 0.23908 0.24995 Eigenvalues --- 0.25076 0.26969 0.28959 0.30081 0.30969 Eigenvalues --- 0.32741 0.33120 0.33810 0.34645 0.35634 Eigenvalues --- 0.35813 0.35823 0.35909 0.36016 0.36150 Eigenvalues --- 0.53165 0.58156 0.58883 0.930681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.69214260D-02 EMin= 2.26304566D-03 Quartic linear search produced a step of 1.30052. Iteration 1 RMS(Cart)= 0.13157176 RMS(Int)= 0.03820179 Iteration 2 RMS(Cart)= 0.03284829 RMS(Int)= 0.01406414 Iteration 3 RMS(Cart)= 0.01212143 RMS(Int)= 0.00955909 Iteration 4 RMS(Cart)= 0.00018591 RMS(Int)= 0.00955859 Iteration 5 RMS(Cart)= 0.00000146 RMS(Int)= 0.00955859 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00955859 Iteration 1 RMS(Cart)= 0.00152879 RMS(Int)= 0.00036592 Iteration 2 RMS(Cart)= 0.00017254 RMS(Int)= 0.00038380 Iteration 3 RMS(Cart)= 0.00001947 RMS(Int)= 0.00038795 Iteration 4 RMS(Cart)= 0.00000220 RMS(Int)= 0.00038844 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00038850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57719 0.01992 0.05057 0.05226 0.10170 2.67888 R2 2.04899 0.00231 0.00112 0.01142 0.01254 2.06153 R3 2.74277 -0.02436 -0.10431 -0.08577 -0.19012 2.55266 R4 2.82092 -0.00315 0.01811 -0.02794 -0.01214 2.80878 R5 2.52756 0.00358 0.00405 0.01035 0.01440 2.54196 R6 2.80232 -0.00834 -0.05862 -0.02549 -0.08507 2.71726 R7 2.52146 0.00452 0.00332 0.01352 0.01684 2.53830 R8 2.83185 -0.00681 -0.07722 -0.00882 -0.08717 2.74468 R9 2.04019 0.00193 -0.00073 0.01007 0.00935 2.04953 R10 2.74983 -0.02886 -0.12948 -0.11125 -0.24192 2.50790 R11 2.03937 -0.00020 -0.00156 -0.00037 -0.00193 2.03744 R12 2.04073 -0.00047 -0.00195 -0.00159 -0.00354 2.03719 R13 2.04460 -0.00001 0.00125 -0.00056 0.00069 2.04530 R14 2.04458 0.00039 0.00107 0.00155 0.00263 2.04721 R15 2.07072 -0.00365 -0.02992 -0.00787 -0.03780 2.03292 R16 3.84685 -0.04353 0.00000 0.00000 0.00000 3.84685 R17 2.06817 -0.00415 -0.02512 -0.01239 -0.03750 2.03066 R18 4.53534 -0.03363 0.00000 0.00000 0.00000 4.53534 R19 3.03891 -0.06057 -0.21775 -0.22002 -0.43585 2.60306 R20 2.73861 -0.00726 -0.01736 -0.00978 -0.02714 2.71147 A1 2.16717 -0.00331 -0.02415 -0.03263 -0.05310 2.11407 A2 2.06343 0.00069 0.04742 0.00567 0.04488 2.10831 A3 2.05248 0.00262 -0.02248 0.02605 0.00700 2.05948 A4 2.16283 -0.00095 -0.02065 -0.00117 -0.01690 2.14593 A5 1.99409 -0.00210 0.03679 -0.02316 0.00342 1.99751 A6 2.12620 0.00305 -0.01614 0.02465 0.01343 2.13963 A7 2.18540 -0.00133 -0.01004 -0.01091 -0.01600 2.16940 A8 1.98816 0.00240 0.04496 0.00793 0.04224 2.03040 A9 2.10909 -0.00110 -0.03557 0.00313 -0.02753 2.08156 A10 2.18291 -0.00151 -0.01524 -0.01929 -0.03068 2.15223 A11 2.04411 -0.00235 0.04558 -0.02419 0.01176 2.05587 A12 2.05601 0.00385 -0.03002 0.04247 0.01699 2.07301 A13 2.15643 -0.00044 -0.00310 -0.00273 -0.00583 2.15059 A14 2.15665 0.00053 0.00307 0.00363 0.00670 2.16335 A15 1.97008 -0.00009 0.00002 -0.00089 -0.00087 1.96921 A16 2.15799 0.00035 0.00514 0.00078 0.00590 2.16389 A17 2.15245 -0.00029 -0.00589 0.00020 -0.00572 2.14673 A18 1.97273 -0.00006 0.00072 -0.00096 -0.00026 1.97247 A19 1.93971 0.01014 0.06223 0.08305 0.11469 2.05440 A20 2.04387 -0.00038 0.05989 -0.01143 0.01431 2.05818 A21 1.80465 -0.00660 -0.06859 -0.04886 -0.11137 1.69328 A22 2.04393 0.00321 0.04848 0.05344 0.06899 2.11292 A23 1.85805 -0.00901 -0.06293 -0.08544 -0.14279 1.71525 A24 1.73123 -0.00268 -0.08182 -0.04125 -0.10954 1.62170 A25 1.97918 0.00920 0.05006 0.07350 0.08792 2.06710 A26 2.01922 0.00143 0.05305 0.03395 0.06029 2.07951 A27 2.02119 0.00056 0.04944 0.02309 0.04534 2.06653 A28 1.97198 0.00543 -0.08208 0.07338 -0.03085 1.94113 A29 1.98981 0.01709 0.05344 0.09486 0.14831 2.13812 D1 -0.00130 -0.00041 0.00932 -0.01409 -0.00175 -0.00305 D2 3.12116 -0.00085 0.02426 -0.07793 -0.05279 3.06837 D3 -3.12758 -0.00014 -0.02421 0.05816 0.03919 -3.08839 D4 -0.00513 -0.00058 -0.00926 -0.00569 -0.01185 -0.01697 D5 -0.74888 0.01016 0.17661 0.06387 0.24249 -0.50639 D6 3.13850 -0.00322 -0.00043 -0.09903 -0.10406 3.03445 D7 2.40700 0.01046 0.14550 0.13183 0.28273 2.68973 D8 0.01120 -0.00292 -0.03155 -0.03107 -0.06382 -0.05262 D9 0.13310 -0.00075 0.00490 -0.00166 0.00343 0.13653 D10 -3.04337 -0.00190 -0.03029 0.00324 -0.02733 -3.07070 D11 -2.99581 -0.00097 0.03785 -0.03098 0.00704 -2.98877 D12 0.11091 -0.00212 0.00266 -0.02608 -0.02372 0.08719 D13 -3.12505 -0.00030 0.01461 -0.01791 -0.00360 -3.12865 D14 0.00778 -0.00032 0.01198 -0.01588 -0.00421 0.00357 D15 0.00293 -0.00011 -0.02110 0.01320 -0.00760 -0.00467 D16 3.13576 -0.00013 -0.02373 0.01523 -0.00820 3.12756 D17 0.66063 -0.00891 -0.16686 -0.05227 -0.22061 0.44002 D18 3.05555 0.00488 0.01230 0.11571 0.12981 -3.09782 D19 -2.46857 -0.00909 -0.13474 -0.08070 -0.21677 -2.68534 D20 -0.07365 0.00470 0.04443 0.08727 0.13365 0.06000 D21 3.13579 0.00010 -0.01012 0.01276 0.00341 3.13919 D22 0.00128 0.00040 0.00012 0.01086 0.01175 0.01303 D23 0.03133 0.00126 0.02700 0.00747 0.03371 0.06503 D24 -3.10318 0.00156 0.03724 0.00557 0.04205 -3.06113 D25 -0.82951 0.00979 0.15290 0.07145 0.23197 -0.59753 D26 3.03977 -0.00715 -0.04013 -0.10143 -0.14162 2.89816 D27 1.15756 0.00027 0.07279 -0.01727 0.04622 1.20378 D28 2.27890 0.00869 0.11952 0.07580 0.20301 2.48191 D29 -0.13500 -0.00825 -0.07350 -0.09708 -0.17058 -0.30559 D30 -2.01722 -0.00083 0.03942 -0.01292 0.01726 -1.99996 D31 0.79723 -0.01084 -0.15048 -0.07116 -0.22797 0.56926 D32 -3.07208 0.00447 0.04889 0.07215 0.13399 -2.93809 D33 -1.15611 -0.00309 -0.06770 -0.00748 -0.06300 -1.21911 D34 -2.36207 -0.01130 -0.13650 -0.13087 -0.27716 -2.63923 D35 0.05181 0.00400 0.06287 0.01244 0.08480 0.13661 D36 1.96778 -0.00355 -0.05371 -0.06719 -0.11219 1.85559 D37 -1.08397 -0.00719 0.03433 -0.25902 -0.22145 -1.30542 D38 0.96134 -0.00257 0.04259 -0.22373 -0.18236 0.77898 D39 3.08971 -0.00359 0.02932 -0.21508 -0.18196 2.90775 D40 -1.75395 -0.00659 0.14907 -0.39951 -0.25044 -2.00439 Item Value Threshold Converged? Maximum Force 0.060546 0.000450 NO RMS Force 0.009363 0.000300 NO Maximum Displacement 0.553378 0.001800 NO RMS Displacement 0.146147 0.001200 NO Predicted change in Energy=-5.911052D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515008 0.612031 0.089536 2 6 0 -4.205635 -0.395744 -1.277306 3 6 0 -4.612782 0.981109 -1.661662 4 6 0 -2.885236 1.917868 -0.319514 5 1 0 -4.674326 -2.479071 -1.245169 6 1 0 -1.834393 0.455296 0.927565 7 6 0 -4.960017 -1.479871 -1.532256 8 6 0 -5.819160 1.303241 -2.156731 9 1 0 -2.525328 2.818572 0.165752 10 1 0 -6.110998 2.308194 -2.433001 11 1 0 -6.608376 0.576529 -2.307227 12 1 0 -5.913221 -1.445472 -2.034629 13 6 0 -3.648718 2.035125 -1.398684 14 1 0 -3.808482 2.991664 -1.864305 15 6 0 -2.945246 -0.473499 -0.589582 16 1 0 -2.569879 -1.443188 -0.318425 17 8 0 -2.276054 1.469868 -2.791602 18 16 0 -1.579966 0.354196 -2.381490 19 8 0 -0.172120 0.381919 -2.105823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.396265 0.000000 3 C 2.757457 1.486345 0.000000 4 C 1.417604 2.830833 2.379768 0.000000 5 H 3.999875 2.135640 3.485699 4.836398 0.000000 6 H 1.090915 3.347911 3.834060 2.190569 4.625635 7 C 3.603378 1.345148 2.488722 4.161741 1.078165 8 C 4.054739 2.502679 1.343209 3.515827 4.055548 9 H 2.207881 3.903545 3.327638 1.084566 5.888455 10 H 4.708642 3.503900 2.144941 3.876174 5.137400 11 H 4.743563 2.789125 2.136079 4.428539 3.768980 12 H 4.504803 2.142737 2.778226 4.839666 1.796228 13 C 2.350595 2.496801 1.452422 1.327125 4.631782 14 H 3.339644 3.460756 2.174924 2.095662 5.573325 15 C 1.350808 1.437911 2.458844 2.407317 2.727971 16 H 2.096036 2.166169 3.443102 3.375817 2.522024 17 O 3.015616 3.081701 2.641202 2.585155 4.872092 18 S 2.654571 2.945466 3.179488 2.898369 4.346687 19 O 3.218956 4.190519 4.502865 3.593194 5.403318 6 7 8 9 10 6 H 0.000000 7 C 4.423247 0.000000 8 C 5.109820 2.978893 0.000000 9 H 2.577367 5.223748 4.305750 0.000000 10 H 5.745953 4.060238 1.082324 4.457693 0.000000 11 H 5.767970 2.747080 1.083337 5.273865 1.806064 12 H 5.387426 1.078036 2.753031 5.873803 3.779924 13 C 3.346501 3.754004 2.412697 2.079243 2.684623 14 H 4.257314 4.629353 2.641801 2.407815 2.468223 15 C 2.097234 2.441458 3.724532 3.403614 4.599782 16 H 2.386980 2.680950 4.634659 4.289406 5.575286 17 O 3.880287 4.182173 3.603391 3.259920 3.941849 18 S 3.320361 3.938241 4.349939 3.668146 4.934674 19 O 3.459766 5.169062 5.721931 4.078593 6.252028 11 12 13 14 15 11 H 0.000000 12 H 2.155467 0.000000 13 C 3.422357 4.200829 0.000000 14 H 3.724038 4.913971 1.075776 0.000000 15 C 4.179878 3.441187 2.728134 3.791761 0.000000 16 H 4.933968 3.758098 3.798620 4.857138 1.074580 17 O 4.449908 4.722415 2.035668 2.350336 3.012206 18 S 5.033870 4.704914 2.840980 3.491418 2.400000 19 O 6.442347 6.025336 3.914061 4.482436 3.274287 16 17 18 19 16 H 0.000000 17 O 3.832601 0.000000 18 S 2.909768 1.377482 0.000000 19 O 3.503577 2.465861 1.434850 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 -0.395605 0.233964 1.697134 2 6 0 1.245747 0.908917 0.087015 3 6 0 1.516519 -0.535666 -0.134537 4 6 0 -0.158314 -1.140556 1.444176 5 1 0 1.868471 2.931619 -0.199079 6 1 0 -0.990855 0.555314 2.553000 7 6 0 2.054576 1.883031 -0.367210 8 6 0 2.650480 -1.020209 -0.667040 9 1 0 -0.542422 -1.936828 2.072424 10 1 0 2.843165 -2.073592 -0.824146 11 1 0 3.476126 -0.388539 -0.971869 12 1 0 2.957636 1.703175 -0.927832 13 6 0 0.502204 -1.461278 0.338683 14 1 0 0.551509 -2.480308 -0.002550 15 6 0 0.055999 1.181666 0.847078 16 1 0 -0.222733 2.206602 1.009980 17 8 0 -0.935664 -0.968112 -1.015298 18 16 0 -1.510787 0.246210 -0.711801 19 8 0 -2.889080 0.373610 -0.333816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6695132 0.8922918 0.8169697 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4775435227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996008 0.078672 0.023478 0.035023 Ang= 10.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.281113351903E-01 A.U. after 18 cycles NFock= 17 Conv=0.32D-08 -V/T= 1.0008 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 0.017884530 0.007921644 0.030584231 2 6 -0.024376634 -0.004217023 -0.024765694 3 6 -0.020433573 -0.014152447 -0.017790965 4 6 0.029035750 0.012449436 0.044468921 5 1 0.000339889 -0.000682431 -0.000016324 6 1 0.005465094 0.006123417 0.000637812 7 6 0.002294574 0.001316672 0.000431183 8 6 -0.002478488 -0.004160120 -0.000381110 9 1 0.009560158 -0.001502643 0.004476312 10 1 0.000965784 -0.001107638 0.000081775 11 1 0.000434216 0.001038095 -0.000131887 12 1 -0.000667622 0.000656782 0.000183670 13 6 -0.037241755 0.026536183 -0.021552521 14 1 -0.001590009 0.009292767 -0.008470581 15 6 0.003790045 -0.017559730 0.014051817 16 1 0.004166772 -0.011562718 -0.001785833 17 8 -0.041302662 0.052896411 -0.026903413 18 16 0.057317143 -0.053503482 0.001194633 19 8 -0.003163211 -0.009783172 0.005687973 ------------------------------------------------------------------- Cartesian Forces: Max 0.057317143 RMS 0.019455843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082877107 RMS 0.014842750 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.12D-02 DEPred=-5.91D-02 R= 3.59D-01 Trust test= 3.59D-01 RLast= 1.10D+00 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00357 0.00792 0.00963 0.01229 0.01324 Eigenvalues --- 0.01523 0.01709 0.01993 0.02230 0.02937 Eigenvalues --- 0.02937 0.02975 0.02976 0.03152 0.03858 Eigenvalues --- 0.11316 0.14143 0.14684 0.15393 0.15945 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16280 Eigenvalues --- 0.20329 0.20802 0.22596 0.23897 0.24978 Eigenvalues --- 0.25164 0.28944 0.30317 0.30888 0.32741 Eigenvalues --- 0.33098 0.33406 0.34218 0.35476 0.35812 Eigenvalues --- 0.35817 0.35909 0.35944 0.36016 0.41642 Eigenvalues --- 0.54424 0.58156 0.58873 0.930081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.12613598D-02 EMin= 3.57194379D-03 Quartic linear search produced a step of -0.31829. Iteration 1 RMS(Cart)= 0.11415566 RMS(Int)= 0.00493898 Iteration 2 RMS(Cart)= 0.00875015 RMS(Int)= 0.00150910 Iteration 3 RMS(Cart)= 0.00003356 RMS(Int)= 0.00150893 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00150893 Iteration 1 RMS(Cart)= 0.00004405 RMS(Int)= 0.00001009 Iteration 2 RMS(Cart)= 0.00000457 RMS(Int)= 0.00001055 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67888 0.01214 -0.03237 0.03129 -0.00106 2.67782 R2 2.06153 0.00302 -0.00399 0.00804 0.00405 2.06558 R3 2.55266 0.03606 0.06051 0.02028 0.08047 2.63312 R4 2.80878 0.00833 0.00386 0.00557 0.00965 2.81843 R5 2.54196 -0.00226 -0.00458 0.00106 -0.00352 2.53844 R6 2.71726 0.03983 0.02708 0.05306 0.08076 2.79802 R7 2.53830 0.00011 -0.00536 0.00416 -0.00120 2.53710 R8 2.74468 0.02947 0.02775 0.03942 0.06645 2.81113 R9 2.04953 0.00393 -0.00297 0.00875 0.00578 2.05531 R10 2.50790 0.07137 0.07700 0.07579 0.15316 2.66106 R11 2.03744 0.00072 0.00062 0.00080 0.00142 2.03886 R12 2.03719 0.00053 0.00113 0.00012 0.00125 2.03844 R13 2.04530 -0.00131 -0.00022 -0.00201 -0.00223 2.04307 R14 2.04721 -0.00099 -0.00084 -0.00094 -0.00177 2.04544 R15 2.03292 0.01217 0.01203 0.01423 0.02626 2.05918 R16 3.84685 0.01703 0.00000 0.00000 0.00000 3.84685 R17 2.03066 0.01144 0.01194 0.01210 0.02404 2.05470 R18 4.53534 0.01029 0.00000 0.00000 0.00000 4.53534 R19 2.60306 0.08288 0.13872 0.03743 0.17611 2.77917 R20 2.71147 -0.00220 0.00864 -0.00522 0.00342 2.71489 A1 2.11407 -0.00182 0.01690 -0.03060 -0.01446 2.09962 A2 2.10831 -0.00941 -0.01429 -0.00168 -0.01557 2.09274 A3 2.05948 0.01102 -0.00223 0.02929 0.02654 2.08602 A4 2.14593 -0.00315 0.00538 -0.01403 -0.00960 2.13633 A5 1.99751 0.00747 -0.00109 0.02189 0.02252 2.02003 A6 2.13963 -0.00433 -0.00427 -0.00807 -0.01317 2.12646 A7 2.16940 -0.00125 0.00509 -0.00982 -0.00472 2.16468 A8 2.03040 -0.00676 -0.01344 -0.00003 -0.01319 2.01722 A9 2.08156 0.00806 0.00876 0.01001 0.01853 2.10009 A10 2.15223 -0.00835 0.00976 -0.04430 -0.03515 2.11708 A11 2.05587 -0.00138 -0.00374 0.01297 0.01050 2.06637 A12 2.07301 0.00961 -0.00541 0.02779 0.02134 2.09434 A13 2.15059 0.00034 0.00186 -0.00036 0.00149 2.15209 A14 2.16335 -0.00077 -0.00213 -0.00066 -0.00279 2.16056 A15 1.96921 0.00042 0.00028 0.00100 0.00128 1.97049 A16 2.16389 -0.00107 -0.00188 -0.00216 -0.00404 2.15985 A17 2.14673 0.00109 0.00182 0.00238 0.00420 2.15093 A18 1.97247 -0.00001 0.00008 -0.00022 -0.00013 1.97234 A19 2.05440 0.00531 -0.03650 0.06175 0.03010 2.08449 A20 2.05818 0.00067 -0.00455 0.00724 0.00818 2.06636 A21 1.69328 -0.01710 0.03545 -0.11695 -0.08361 1.60967 A22 2.11292 -0.00349 -0.02196 0.01179 -0.00455 2.10836 A23 1.71525 0.00680 0.04545 -0.05354 -0.00894 1.70632 A24 1.62170 0.00276 0.03486 -0.05647 -0.02250 1.59920 A25 2.06710 0.00896 -0.02798 0.06733 0.04317 2.11028 A26 2.07951 -0.00124 -0.01919 0.02893 0.01165 2.09116 A27 2.06653 -0.00539 -0.01443 0.00647 -0.00681 2.05972 A28 1.94113 0.01376 0.00982 0.03479 0.04530 1.98644 A29 2.13812 0.02958 -0.04720 0.09766 0.05046 2.18858 D1 -0.00305 0.00199 0.00056 -0.00027 -0.00114 -0.00418 D2 3.06837 0.00041 0.01680 -0.05876 -0.04243 3.02594 D3 -3.08839 0.00602 -0.01247 0.06262 0.04834 -3.04006 D4 -0.01697 0.00444 0.00377 0.00414 0.00704 -0.00993 D5 -0.50639 0.00341 -0.07718 0.17614 0.09788 -0.40851 D6 3.03445 -0.00168 0.03312 -0.10450 -0.07296 2.96149 D7 2.68973 0.00770 -0.08999 0.23896 0.14824 2.83797 D8 -0.05262 0.00261 0.02031 -0.04167 -0.02260 -0.07522 D9 0.13653 0.00195 -0.00109 0.01315 0.01024 0.14677 D10 -3.07070 0.00320 0.00870 0.01641 0.02315 -3.04754 D11 -2.98877 0.00293 -0.00224 0.02714 0.02284 -2.96593 D12 0.08719 0.00418 0.00755 0.03039 0.03575 0.12294 D13 -3.12865 0.00026 0.00115 0.00279 0.00366 -3.12499 D14 0.00357 0.00001 0.00134 0.00014 0.00121 0.00478 D15 -0.00467 -0.00069 0.00242 -0.01205 -0.00937 -0.01403 D16 3.12756 -0.00093 0.00261 -0.01470 -0.01182 3.11574 D17 0.44002 -0.00201 0.07022 -0.17497 -0.10600 0.33402 D18 -3.09782 0.00396 -0.04132 0.10861 0.06584 -3.03197 D19 -2.68534 -0.00105 0.06899 -0.16099 -0.09351 -2.77886 D20 0.06000 0.00493 -0.04254 0.12259 0.07833 0.13833 D21 3.13919 0.00074 -0.00108 0.01338 0.01216 -3.13183 D22 0.01303 0.00030 -0.00374 0.01290 0.00903 0.02206 D23 0.06503 -0.00002 -0.01073 0.01042 -0.00017 0.06486 D24 -3.06113 -0.00045 -0.01338 0.00994 -0.00331 -3.06444 D25 -0.59753 0.00351 -0.07383 0.14159 0.06632 -0.53122 D26 2.89816 -0.00311 0.04507 -0.09907 -0.05630 2.84186 D27 1.20378 0.00299 -0.01471 0.02861 0.01393 1.21771 D28 2.48191 0.00436 -0.06462 0.14390 0.07784 2.55975 D29 -0.30559 -0.00226 0.05429 -0.09676 -0.04477 -0.35036 D30 -1.99996 0.00384 -0.00549 0.03093 0.02546 -1.97451 D31 0.56926 -0.00540 0.07256 -0.15761 -0.08399 0.48526 D32 -2.93809 0.00241 -0.04265 0.09046 0.04458 -2.89351 D33 -1.21911 0.00916 0.02005 -0.00778 0.01130 -1.20781 D34 -2.63923 -0.00762 0.08822 -0.21632 -0.12707 -2.76630 D35 0.13661 0.00018 -0.02699 0.03174 0.00150 0.13811 D36 1.85559 0.00693 0.03571 -0.06649 -0.03177 1.82381 D37 -1.30542 0.00722 0.07048 0.02320 0.09446 -1.21096 D38 0.77898 0.01019 0.05804 0.04749 0.10634 0.88532 D39 2.90775 0.00821 0.05792 0.03998 0.09623 3.00398 D40 -2.00439 0.00862 0.07971 -0.00915 0.07056 -1.93383 Item Value Threshold Converged? Maximum Force 0.082822 0.000450 NO RMS Force 0.014860 0.000300 NO Maximum Displacement 0.595612 0.001800 NO RMS Displacement 0.119004 0.001200 NO Predicted change in Energy=-2.795591D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.464036 0.677546 0.185686 2 6 0 -4.197070 -0.366640 -1.283913 3 6 0 -4.650109 1.003933 -1.659022 4 6 0 -2.846638 1.978278 -0.226283 5 1 0 -4.588909 -2.465355 -1.328047 6 1 0 -1.718337 0.545769 0.973938 7 6 0 -4.895222 -1.468507 -1.604677 8 6 0 -5.850166 1.278125 -2.194918 9 1 0 -2.414338 2.865656 0.230450 10 1 0 -6.170686 2.272448 -2.473245 11 1 0 -6.602599 0.523030 -2.382708 12 1 0 -5.823105 -1.451902 -2.154534 13 6 0 -3.701781 2.104160 -1.337964 14 1 0 -3.838722 3.066507 -1.830431 15 6 0 -2.943479 -0.437201 -0.499154 16 1 0 -2.523436 -1.419071 -0.294903 17 8 0 -2.386549 1.494517 -2.767104 18 16 0 -1.720321 0.220738 -2.456448 19 8 0 -0.329444 0.066734 -2.131277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.500691 0.000000 3 C 2.878957 1.491450 0.000000 4 C 1.417042 2.905321 2.500920 0.000000 5 H 4.084643 2.135437 3.485578 4.898497 0.000000 6 H 1.093056 3.474838 3.967075 2.183043 4.754596 7 C 3.704269 1.343285 2.485154 4.239928 1.078916 8 C 4.182565 2.503579 1.342573 3.658814 4.044241 9 H 2.189132 3.989883 3.469120 1.087625 5.964675 10 H 4.832482 3.503492 2.141084 4.023017 5.124478 11 H 4.873216 2.790239 2.137102 4.568934 3.754691 12 H 4.614599 2.140038 2.766329 4.933928 1.798169 13 C 2.426675 2.520533 1.487583 1.408173 4.654843 14 H 3.414912 3.494796 2.223048 2.177559 5.605058 15 C 1.393390 1.480647 2.516893 2.432772 2.740057 16 H 2.151813 2.210612 3.500644 3.413378 2.535405 17 O 3.064705 2.990276 2.567532 2.627067 4.754142 18 S 2.782563 2.802524 3.135752 3.054697 4.088666 19 O 3.209033 3.983011 4.446292 3.690430 5.019930 6 7 8 9 10 6 H 0.000000 7 C 4.560609 0.000000 8 C 5.258327 2.967202 0.000000 9 H 2.533588 5.320474 4.495284 0.000000 10 H 5.889643 4.046722 1.081146 4.666049 0.000000 11 H 5.926517 2.736181 1.082400 5.464249 1.804220 12 H 5.534180 1.078696 2.730460 5.995761 3.754087 13 C 3.421626 3.776160 2.456066 2.167327 2.722622 14 H 4.326042 4.661921 2.716076 2.513253 2.545937 15 C 2.153417 2.468820 3.777140 3.423621 4.653396 16 H 2.473608 2.709857 4.685303 4.318192 5.628047 17 O 3.916890 4.052677 3.517224 3.296381 3.874432 18 S 3.445750 3.695817 4.271076 3.833624 4.900565 19 O 3.435238 4.845679 5.652424 4.214084 6.253177 11 12 13 14 15 11 H 0.000000 12 H 2.135423 0.000000 13 C 3.464997 4.220471 0.000000 14 H 3.796486 4.945588 1.089674 0.000000 15 C 4.225988 3.473060 2.781572 3.853535 0.000000 16 H 4.976973 3.787760 3.858709 4.920186 1.087301 17 O 4.343573 4.567991 2.035668 2.336089 3.030727 18 S 4.892183 4.440914 2.953722 3.602488 2.400000 19 O 6.294752 5.699747 4.019093 4.626465 3.122652 16 17 18 19 16 H 0.000000 17 O 3.823547 0.000000 18 S 2.829531 1.470673 0.000000 19 O 3.223893 2.583509 1.436660 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 -0.530260 -0.261504 1.788112 2 6 0 1.104316 0.915979 0.306508 3 6 0 1.556981 -0.416030 -0.188740 4 6 0 -0.150980 -1.522602 1.264865 5 1 0 1.461371 3.019654 0.391076 6 1 0 -1.233911 -0.199575 2.622266 7 6 0 1.767242 2.050682 0.028315 8 6 0 2.730141 -0.629118 -0.805823 9 1 0 -0.544332 -2.447901 1.679622 10 1 0 3.050065 -1.595182 -1.170850 11 1 0 3.459738 0.151421 -0.979131 12 1 0 2.664005 2.090324 -0.569875 13 6 0 0.644268 -1.553858 0.103162 14 1 0 0.768780 -2.476466 -0.463125 15 6 0 -0.105682 0.907479 1.159824 16 1 0 -0.528810 1.864442 1.455473 17 8 0 -0.755790 -0.870349 -1.207028 18 16 0 -1.423343 0.365611 -0.771534 19 8 0 -2.796656 0.470017 -0.362753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5381699 0.9122320 0.8440660 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 345.4247503958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993453 -0.107387 0.020972 -0.032855 Ang= -13.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.854490164807E-02 A.U. after 17 cycles NFock= 16 Conv=0.33D-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 -0.007141734 -0.014181521 -0.007577550 2 6 0.001430871 0.001195862 0.002441340 3 6 0.003801737 0.002761935 0.000683142 4 6 -0.019608512 0.005312209 -0.022609362 5 1 0.000050291 -0.000219628 0.000208851 6 1 0.000041982 0.001977486 -0.001460906 7 6 0.003009894 0.000790460 0.001035623 8 6 0.002199616 -0.001527920 0.001112340 9 1 0.001363176 -0.002790496 -0.001351465 10 1 0.000574430 -0.000250890 0.000386486 11 1 0.000535346 0.000410899 -0.000567824 12 1 -0.000040265 0.000175143 -0.000384613 13 6 0.012435706 -0.002757456 0.025172449 14 1 -0.001214765 -0.000714856 0.000720250 15 6 0.003810877 0.015726837 0.001802603 16 1 -0.002806369 -0.001415070 0.001292231 17 8 0.002248878 -0.011966629 0.005199885 18 16 0.007355330 0.009210280 -0.006340823 19 8 -0.008046488 -0.001736644 0.000237344 ------------------------------------------------------------------- Cartesian Forces: Max 0.025172449 RMS 0.007010035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030557525 RMS 0.004453634 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.96D-02 DEPred=-2.80D-02 R= 7.00D-01 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 8.4853D-01 1.4852D+00 Trust test= 7.00D-01 RLast= 4.95D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00317 0.00776 0.00866 0.01192 0.01315 Eigenvalues --- 0.01501 0.01665 0.01951 0.02161 0.02937 Eigenvalues --- 0.02937 0.02966 0.02976 0.03021 0.03560 Eigenvalues --- 0.11788 0.14088 0.15342 0.15648 0.15863 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16492 Eigenvalues --- 0.20593 0.21627 0.22507 0.23979 0.24936 Eigenvalues --- 0.25161 0.29022 0.30228 0.30703 0.32345 Eigenvalues --- 0.32893 0.33223 0.34449 0.35546 0.35812 Eigenvalues --- 0.35820 0.35909 0.35988 0.36017 0.48633 Eigenvalues --- 0.57749 0.58323 0.60484 0.930101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.14229366D-03 EMin= 3.16953218D-03 Quartic linear search produced a step of -0.13445. Iteration 1 RMS(Cart)= 0.10658174 RMS(Int)= 0.01483205 Iteration 2 RMS(Cart)= 0.03706619 RMS(Int)= 0.00259946 Iteration 3 RMS(Cart)= 0.00116101 RMS(Int)= 0.00239848 Iteration 4 RMS(Cart)= 0.00000965 RMS(Int)= 0.00239848 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00239848 Iteration 1 RMS(Cart)= 0.00110253 RMS(Int)= 0.00025292 Iteration 2 RMS(Cart)= 0.00011705 RMS(Int)= 0.00026464 Iteration 3 RMS(Cart)= 0.00001242 RMS(Int)= 0.00026720 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00026748 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00026751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67782 -0.00129 0.00014 0.01765 0.01703 2.69485 R2 2.06558 -0.00126 -0.00054 0.00271 0.00216 2.06774 R3 2.63312 -0.01757 -0.01082 -0.04470 -0.05504 2.57809 R4 2.81843 -0.00391 -0.00130 -0.01462 -0.01716 2.80127 R5 2.53844 -0.00239 0.00047 -0.00094 -0.00047 2.53797 R6 2.79802 -0.00851 -0.01086 -0.00026 -0.01201 2.78600 R7 2.53710 -0.00361 0.00016 -0.00062 -0.00046 2.53664 R8 2.81113 -0.00633 -0.00893 0.00413 -0.00523 2.80590 R9 2.05531 -0.00230 -0.00078 0.00050 -0.00028 2.05503 R10 2.66106 -0.03056 -0.02059 -0.06377 -0.08556 2.57550 R11 2.03886 0.00027 -0.00019 0.00101 0.00082 2.03968 R12 2.03844 0.00023 -0.00017 0.00042 0.00025 2.03869 R13 2.04307 -0.00050 0.00030 -0.00220 -0.00191 2.04116 R14 2.04544 -0.00056 0.00024 -0.00142 -0.00118 2.04426 R15 2.05918 -0.00080 -0.00353 0.00482 0.00129 2.06047 R16 3.84685 0.00228 0.00000 0.00000 0.00000 3.84685 R17 2.05470 0.00044 -0.00323 0.00557 0.00234 2.05704 R18 4.53534 0.00086 0.00000 0.00000 0.00000 4.53534 R19 2.77917 -0.00792 -0.02368 -0.03313 -0.05600 2.72317 R20 2.71489 -0.00755 -0.00046 -0.00968 -0.01014 2.70476 A1 2.09962 -0.00221 0.00194 -0.02758 -0.02585 2.07376 A2 2.09274 0.00079 0.00209 -0.00418 -0.00239 2.09035 A3 2.08602 0.00131 -0.00357 0.02657 0.02245 2.10846 A4 2.13633 0.00355 0.00129 0.00830 0.00982 2.14615 A5 2.02003 -0.00230 -0.00303 -0.00795 -0.01154 2.00848 A6 2.12646 -0.00124 0.00177 0.00005 0.00205 2.12851 A7 2.16468 0.00053 0.00063 -0.00313 -0.00203 2.16265 A8 2.01722 -0.00112 0.00177 -0.00730 -0.00630 2.01092 A9 2.10009 0.00060 -0.00249 0.01111 0.00890 2.10899 A10 2.11708 -0.00241 0.00473 -0.02952 -0.02446 2.09262 A11 2.06637 0.00161 -0.00141 -0.00336 -0.00664 2.05972 A12 2.09434 0.00069 -0.00287 0.02887 0.02688 2.12123 A13 2.15209 0.00006 -0.00020 -0.00002 -0.00022 2.15187 A14 2.16056 -0.00023 0.00038 -0.00103 -0.00066 2.15990 A15 1.97049 0.00017 -0.00017 0.00107 0.00090 1.97139 A16 2.15985 -0.00083 0.00054 -0.00556 -0.00504 2.15481 A17 2.15093 0.00059 -0.00057 0.00477 0.00418 2.15512 A18 1.97234 0.00025 0.00002 0.00092 0.00091 1.97325 A19 2.08449 0.00200 -0.00405 0.02992 0.02853 2.11303 A20 2.06636 -0.00061 -0.00110 -0.01688 -0.01935 2.04702 A21 1.60967 -0.00310 0.01124 -0.04289 -0.03498 1.57469 A22 2.10836 -0.00116 0.00061 -0.00137 -0.00136 2.10701 A23 1.70632 -0.00010 0.00120 -0.01048 -0.01362 1.69270 A24 1.59920 0.00216 0.00303 0.00179 0.01060 1.60980 A25 2.11028 -0.00056 -0.00580 0.01877 0.01422 2.12449 A26 2.09116 0.00206 -0.00157 0.00311 0.00121 2.09237 A27 2.05972 -0.00167 0.00092 -0.02519 -0.02415 2.03557 A28 1.98644 0.00720 -0.00609 0.07600 0.05297 2.03940 A29 2.18858 0.00760 -0.00678 0.07888 0.07210 2.26068 D1 -0.00418 0.00073 0.00015 0.00500 0.00659 0.00241 D2 3.02594 -0.00026 0.00571 -0.03441 -0.02820 2.99774 D3 -3.04006 0.00178 -0.00650 0.06028 0.05557 -2.98449 D4 -0.00993 0.00079 -0.00095 0.02087 0.02078 0.01084 D5 -0.40851 -0.00058 -0.01316 0.01186 -0.00257 -0.41108 D6 2.96149 0.00052 0.00981 0.03207 0.04183 3.00332 D7 2.83797 0.00068 -0.01993 0.06999 0.05037 2.88834 D8 -0.07522 0.00177 0.00304 0.09020 0.09477 0.01956 D9 0.14677 -0.00076 -0.00138 -0.00956 -0.01187 0.13490 D10 -3.04754 -0.00060 -0.00311 0.00562 0.00290 -3.04464 D11 -2.96593 -0.00110 -0.00307 -0.02519 -0.03041 -2.99633 D12 0.12294 -0.00094 -0.00481 -0.01001 -0.01564 0.10731 D13 -3.12499 -0.00006 -0.00049 -0.00685 -0.00803 -3.13302 D14 0.00478 0.00008 -0.00016 -0.00401 -0.00486 -0.00008 D15 -0.01403 0.00029 0.00126 0.00960 0.01155 -0.00248 D16 3.11574 0.00043 0.00159 0.01244 0.01472 3.13046 D17 0.33402 -0.00066 0.01425 -0.01874 -0.00265 0.33137 D18 -3.03197 -0.00126 -0.00885 -0.03512 -0.04264 -3.07462 D19 -2.77886 -0.00108 0.01257 -0.03442 -0.02112 -2.79998 D20 0.13833 -0.00169 -0.01053 -0.05080 -0.06112 0.07722 D21 -3.13183 -0.00003 -0.00164 0.00927 0.00836 -3.12347 D22 0.02206 -0.00050 -0.00121 -0.00497 -0.00546 0.01660 D23 0.06486 -0.00015 0.00002 -0.00605 -0.00675 0.05811 D24 -3.06444 -0.00062 0.00044 -0.02029 -0.02057 -3.08501 D25 -0.53122 0.00061 -0.00892 0.03781 0.02916 -0.50206 D26 2.84186 -0.00028 0.00757 -0.01740 -0.01161 2.83025 D27 1.21771 -0.00102 -0.00187 0.00502 -0.00416 1.21355 D28 2.55975 0.00077 -0.01047 0.05195 0.04309 2.60285 D29 -0.35036 -0.00013 0.00602 -0.00326 0.00233 -0.34803 D30 -1.97451 -0.00087 -0.00342 0.01916 0.00978 -1.96473 D31 0.48526 -0.00056 0.01129 -0.04499 -0.03384 0.45142 D32 -2.89351 0.00045 -0.00599 0.00963 0.00608 -2.88742 D33 -1.20781 0.00270 -0.00152 0.00500 0.00997 -1.19784 D34 -2.76630 -0.00174 0.01708 -0.08769 -0.07266 -2.83896 D35 0.13811 -0.00074 -0.00020 -0.03308 -0.03273 0.10538 D36 1.82381 0.00152 0.00427 -0.03771 -0.02885 1.79496 D37 -1.21096 0.00146 -0.01270 0.25832 0.24356 -0.96740 D38 0.88532 0.00292 -0.01430 0.27972 0.26539 1.15070 D39 3.00398 0.00211 -0.01294 0.27742 0.26422 -3.01498 D40 -1.93383 0.00382 -0.00949 0.11809 0.10860 -1.82523 Item Value Threshold Converged? Maximum Force 0.030547 0.000450 NO RMS Force 0.004497 0.000300 NO Maximum Displacement 0.784158 0.001800 NO RMS Displacement 0.140895 0.001200 NO Predicted change in Energy=-5.646164D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.468746 0.722715 0.210940 2 6 0 -4.145524 -0.334388 -1.279344 3 6 0 -4.627933 1.021702 -1.633903 4 6 0 -2.881075 2.027869 -0.189296 5 1 0 -4.446292 -2.446190 -1.379419 6 1 0 -1.692744 0.626288 0.976314 7 6 0 -4.788577 -1.456581 -1.641167 8 6 0 -5.814301 1.267157 -2.211945 9 1 0 -2.423085 2.903851 0.264031 10 1 0 -6.151778 2.257046 -2.481995 11 1 0 -6.530274 0.493992 -2.456558 12 1 0 -5.702075 -1.465471 -2.215028 13 6 0 -3.719442 2.134544 -1.258525 14 1 0 -3.876512 3.095322 -1.749550 15 6 0 -2.905713 -0.368014 -0.482306 16 1 0 -2.493478 -1.351215 -0.262550 17 8 0 -2.387986 1.536850 -2.677656 18 16 0 -1.932272 0.171511 -2.608647 19 8 0 -0.677139 -0.348224 -2.157950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.479919 0.000000 3 C 2.855683 1.482367 0.000000 4 C 1.426054 2.892628 2.480075 0.000000 5 H 4.059790 2.135459 3.481958 4.887075 0.000000 6 H 1.094200 3.468000 3.947774 2.176053 4.750960 7 C 3.682560 1.343037 2.483495 4.229407 1.079351 8 C 4.166477 2.493895 1.342330 3.643296 4.043946 9 H 2.182259 3.979321 3.464966 1.087476 5.951238 10 H 4.813605 3.490982 2.137157 4.000811 5.122967 11 H 4.864552 2.785512 2.138724 4.561788 3.761367 12 H 4.596509 2.139557 2.770834 4.925957 1.799179 13 C 2.390988 2.505515 1.484817 1.362897 4.639618 14 H 3.384463 3.472229 2.208598 2.136526 5.583011 15 C 1.364266 1.474290 2.494700 2.413860 2.738067 16 H 2.127437 2.190220 3.473794 3.402030 2.501969 17 O 3.002219 2.923311 2.524313 2.583829 4.667618 18 S 2.922619 2.630868 2.989906 3.193674 3.831926 19 O 3.157278 3.577965 4.214272 3.791932 4.383387 6 7 8 9 10 6 H 0.000000 7 C 4.557821 0.000000 8 C 5.250042 2.965914 0.000000 9 H 2.495603 5.314009 4.506614 0.000000 10 H 5.873862 4.044296 1.080137 4.675700 0.000000 11 H 5.933280 2.739180 1.081775 5.484344 1.803404 12 H 5.534876 1.078830 2.734934 5.999040 3.759074 13 C 3.372957 3.766383 2.459635 2.142556 2.725463 14 H 4.277301 4.643644 2.703890 2.490706 2.532986 15 C 2.141846 2.464368 3.758366 3.390435 4.628891 16 H 2.467078 2.679397 4.656595 4.288103 5.597199 17 O 3.829357 3.974641 3.468322 3.243985 3.837068 18 S 3.621621 3.427124 4.053143 3.994853 4.708474 19 O 3.435802 4.289457 5.385425 4.414783 6.071582 11 12 13 14 15 11 H 0.000000 12 H 2.140968 0.000000 13 C 3.468065 4.219697 0.000000 14 H 3.782755 4.934591 1.090354 0.000000 15 C 4.216416 3.467906 2.743622 3.813536 0.000000 16 H 4.951180 3.757701 3.826939 4.888317 1.088538 17 O 4.277264 4.495680 2.035668 2.346470 2.952306 18 S 4.611806 4.128687 2.978305 3.614801 2.400000 19 O 5.920953 5.147958 4.028486 4.718134 2.788317 16 17 18 19 16 H 0.000000 17 O 3.766269 0.000000 18 S 2.852686 1.441037 0.000000 19 O 2.810269 2.598191 1.431297 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 -0.528432 -0.783242 1.696198 2 6 0 0.887820 0.882608 0.526081 3 6 0 1.530831 -0.235268 -0.204877 4 6 0 0.035361 -1.850812 0.937210 5 1 0 0.885075 2.961187 1.015657 6 1 0 -1.260541 -1.018707 2.474560 7 6 0 1.344485 2.144766 0.479564 8 6 0 2.701021 -0.130677 -0.854159 9 1 0 -0.266888 -2.876243 1.136558 10 1 0 3.155195 -0.945815 -1.398194 11 1 0 3.285672 0.778882 -0.887646 12 1 0 2.209895 2.448542 -0.088468 13 6 0 0.811392 -1.532372 -0.136969 14 1 0 1.069308 -2.286557 -0.880983 15 6 0 -0.291934 0.508730 1.327284 16 1 0 -0.822228 1.320004 1.822801 17 8 0 -0.676957 -0.776941 -1.302338 18 16 0 -1.312858 0.432020 -0.843391 19 8 0 -2.597170 0.612441 -0.237915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4582976 0.9962935 0.9032388 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.7050019460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992934 -0.108506 0.015436 -0.045510 Ang= -13.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.923431940976E-02 A.U. after 17 cycles NFock= 16 Conv=0.49D-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 0.006697665 0.000418044 0.003040757 2 6 -0.003034439 -0.003802028 0.000217186 3 6 -0.004049772 0.004157759 -0.001261913 4 6 0.003031801 0.003532722 0.005403006 5 1 -0.000104475 -0.000106575 0.000276001 6 1 -0.000728617 0.000426151 -0.000394442 7 6 0.001069244 -0.000329261 0.000628479 8 6 0.002362512 -0.000530014 0.000345053 9 1 0.000916720 -0.000873937 -0.000200537 10 1 -0.000072513 0.000284892 0.000456952 11 1 0.000394043 0.000301723 0.000002437 12 1 -0.000105167 0.000076976 0.000028623 13 6 -0.012739743 0.008989529 0.000132811 14 1 -0.002299048 0.001035272 -0.000643620 15 6 -0.009762703 -0.009596332 0.005784976 16 1 0.000646923 -0.002695336 0.000092077 17 8 0.002392173 0.003425525 -0.010678781 18 16 0.016116388 -0.005742578 0.004170551 19 8 -0.000730992 0.001027471 -0.007399616 ------------------------------------------------------------------- Cartesian Forces: Max 0.016116388 RMS 0.004494321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013935112 RMS 0.004195323 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 6.89D-04 DEPred=-5.65D-03 R=-1.22D-01 Trust test=-1.22D-01 RLast= 5.27D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54212. Iteration 1 RMS(Cart)= 0.07801778 RMS(Int)= 0.00458382 Iteration 2 RMS(Cart)= 0.00429173 RMS(Int)= 0.00060010 Iteration 3 RMS(Cart)= 0.00004286 RMS(Int)= 0.00059979 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00059979 Iteration 1 RMS(Cart)= 0.00027210 RMS(Int)= 0.00006226 Iteration 2 RMS(Cart)= 0.00002840 RMS(Int)= 0.00006510 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00006571 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00006578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69485 0.00800 -0.00923 0.00000 -0.00899 2.68586 R2 2.06774 -0.00083 -0.00117 0.00000 -0.00117 2.06657 R3 2.57809 0.01033 0.02984 0.00000 0.02981 2.60789 R4 2.80127 0.00322 0.00930 0.00000 0.00957 2.81084 R5 2.53797 -0.00036 0.00025 0.00000 0.00025 2.53823 R6 2.78600 -0.00071 0.00651 0.00000 0.00665 2.79266 R7 2.53664 -0.00271 0.00025 0.00000 0.00025 2.53689 R8 2.80590 0.00229 0.00283 0.00000 0.00299 2.80889 R9 2.05503 -0.00040 0.00015 0.00000 0.00015 2.05518 R10 2.57550 0.00760 0.04638 0.00000 0.04665 2.62215 R11 2.03968 0.00013 -0.00045 0.00000 -0.00045 2.03923 R12 2.03869 0.00007 -0.00014 0.00000 -0.00014 2.03856 R13 2.04116 0.00017 0.00103 0.00000 0.00103 2.04220 R14 2.04426 -0.00048 0.00064 0.00000 0.00064 2.04490 R15 2.06047 0.00153 -0.00070 0.00000 -0.00070 2.05977 R16 3.84685 0.01144 0.00000 0.00000 0.00000 3.84685 R17 2.05704 0.00270 -0.00127 0.00000 -0.00127 2.05577 R18 4.53534 0.01257 0.00000 0.00000 0.00000 4.53534 R19 2.72317 0.01078 0.03036 0.00000 0.03011 2.75328 R20 2.70476 -0.00334 0.00549 0.00000 0.00549 2.71025 A1 2.07376 -0.00127 0.01402 0.00000 0.01407 2.08783 A2 2.09035 0.00190 0.00130 0.00000 0.00144 2.09179 A3 2.10846 -0.00033 -0.01217 0.00000 -0.01205 2.09642 A4 2.14615 0.00202 -0.00532 0.00000 -0.00536 2.14079 A5 2.00848 -0.00107 0.00626 0.00000 0.00636 2.01484 A6 2.12851 -0.00094 -0.00111 0.00000 -0.00115 2.12736 A7 2.16265 -0.00135 0.00110 0.00000 0.00092 2.16357 A8 2.01092 0.00473 0.00341 0.00000 0.00371 2.01463 A9 2.10899 -0.00338 -0.00482 0.00000 -0.00494 2.10405 A10 2.09262 0.00118 0.01326 0.00000 0.01321 2.10583 A11 2.05972 -0.00356 0.00360 0.00000 0.00401 2.06373 A12 2.12123 0.00234 -0.01457 0.00000 -0.01474 2.10649 A13 2.15187 0.00004 0.00012 0.00000 0.00012 2.15199 A14 2.15990 -0.00010 0.00036 0.00000 0.00036 2.16026 A15 1.97139 0.00006 -0.00049 0.00000 -0.00049 1.97090 A16 2.15481 -0.00026 0.00273 0.00000 0.00274 2.15755 A17 2.15512 0.00009 -0.00227 0.00000 -0.00226 2.15286 A18 1.97325 0.00017 -0.00050 0.00000 -0.00049 1.97276 A19 2.11303 -0.00096 -0.01547 0.00000 -0.01604 2.09698 A20 2.04702 -0.00428 0.01049 0.00000 0.01085 2.05786 A21 1.57469 0.00789 0.01896 0.00000 0.01983 1.59452 A22 2.10701 0.00527 0.00074 0.00000 0.00104 2.10804 A23 1.69270 -0.00960 0.00738 0.00000 0.00835 1.70105 A24 1.60980 0.00165 -0.00575 0.00000 -0.00719 1.60261 A25 2.12449 -0.00059 -0.00771 0.00000 -0.00787 2.11662 A26 2.09237 0.00082 -0.00066 0.00000 -0.00044 2.09194 A27 2.03557 -0.00022 0.01309 0.00000 0.01324 2.04881 A28 2.03940 0.00625 -0.02871 0.00000 -0.02445 2.01495 A29 2.26068 0.00200 -0.03909 0.00000 -0.03909 2.22159 D1 0.00241 -0.00030 -0.00357 0.00000 -0.00390 -0.00150 D2 2.99774 -0.00043 0.01529 0.00000 0.01516 3.01290 D3 -2.98449 -0.00241 -0.03013 0.00000 -0.03056 -3.01505 D4 0.01084 -0.00254 -0.01126 0.00000 -0.01149 -0.00065 D5 -0.41108 0.00149 0.00139 0.00000 0.00175 -0.40934 D6 3.00332 0.00149 -0.02268 0.00000 -0.02258 2.98074 D7 2.88834 -0.00059 -0.02731 0.00000 -0.02741 2.86094 D8 0.01956 -0.00059 -0.05138 0.00000 -0.05173 -0.03217 D9 0.13490 -0.00137 0.00643 0.00000 0.00669 0.14160 D10 -3.04464 -0.00113 -0.00157 0.00000 -0.00162 -3.04627 D11 -2.99633 -0.00247 0.01648 0.00000 0.01703 -2.97930 D12 0.10731 -0.00222 0.00848 0.00000 0.00872 0.11603 D13 -3.13302 -0.00034 0.00435 0.00000 0.00452 -3.12850 D14 -0.00008 -0.00066 0.00263 0.00000 0.00281 0.00273 D15 -0.00248 0.00083 -0.00626 0.00000 -0.00643 -0.00892 D16 3.13046 0.00051 -0.00798 0.00000 -0.00815 3.12231 D17 0.33137 0.00090 0.00144 0.00000 0.00102 0.33240 D18 -3.07462 0.00106 0.02312 0.00000 0.02284 -3.05178 D19 -2.79998 -0.00020 0.01145 0.00000 0.01131 -2.78867 D20 0.07722 -0.00004 0.03313 0.00000 0.03312 0.11034 D21 -3.12347 -0.00019 -0.00453 0.00000 -0.00470 -3.12817 D22 0.01660 0.00010 0.00296 0.00000 0.00279 0.01938 D23 0.05811 -0.00062 0.00366 0.00000 0.00383 0.06194 D24 -3.08501 -0.00033 0.01115 0.00000 0.01132 -3.07368 D25 -0.50206 0.00089 -0.01581 0.00000 -0.01589 -0.51795 D26 2.83025 0.00017 0.00629 0.00000 0.00675 2.83700 D27 1.21355 -0.00564 0.00225 0.00000 0.00406 1.21761 D28 2.60285 0.00117 -0.02336 0.00000 -0.02377 2.57908 D29 -0.34803 0.00045 -0.00126 0.00000 -0.00113 -0.34916 D30 -1.96473 -0.00536 -0.00530 0.00000 -0.00381 -1.96854 D31 0.45142 -0.00003 0.01835 0.00000 0.01839 0.46981 D32 -2.88742 -0.00035 -0.00330 0.00000 -0.00392 -2.89134 D33 -1.19784 -0.00328 -0.00540 0.00000 -0.00707 -1.20492 D34 -2.83896 -0.00027 0.03939 0.00000 0.03993 -2.79903 D35 0.10538 -0.00060 0.01775 0.00000 0.01762 0.12300 D36 1.79496 -0.00352 0.01564 0.00000 0.01447 1.80943 D37 -0.96740 -0.01012 -0.13204 0.00000 -0.13174 -1.09914 D38 1.15070 -0.01070 -0.14387 0.00000 -0.14411 1.00659 D39 -3.01498 -0.00624 -0.14324 0.00000 -0.14329 3.12491 D40 -1.82523 -0.01394 -0.05887 0.00000 -0.05887 -1.88411 Item Value Threshold Converged? Maximum Force 0.013935 0.000450 NO RMS Force 0.003831 0.000300 NO Maximum Displacement 0.423405 0.001800 NO RMS Displacement 0.077878 0.001200 NO Predicted change in Energy=-1.867258D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.466856 0.698391 0.197383 2 6 0 -4.174325 -0.351791 -1.281651 3 6 0 -4.640763 1.012461 -1.647299 4 6 0 -2.862923 2.001392 -0.209309 5 1 0 -4.525106 -2.457075 -1.351403 6 1 0 -1.707025 0.582516 0.975295 7 6 0 -4.847698 -1.463274 -1.621186 8 6 0 -5.835122 1.273126 -2.202064 9 1 0 -2.418907 2.883433 0.246358 10 1 0 -6.163593 2.265418 -2.476547 11 1 0 -6.571273 0.509297 -2.415646 12 1 0 -5.769218 -1.458379 -2.181985 13 6 0 -3.710545 2.119061 -1.301589 14 1 0 -3.856998 3.080922 -1.792957 15 6 0 -2.926866 -0.405603 -0.491161 16 1 0 -2.510480 -1.388106 -0.279580 17 8 0 -2.388467 1.518231 -2.728144 18 16 0 -1.815727 0.192914 -2.532520 19 8 0 -0.473058 -0.124168 -2.140549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.491159 0.000000 3 C 2.868338 1.487430 0.000000 4 C 1.421295 2.899511 2.491287 0.000000 5 H 4.073340 2.135447 3.484052 4.893379 0.000000 6 H 1.093580 3.471931 3.958494 2.180045 4.753338 7 C 3.694374 1.343172 2.484506 4.235167 1.079115 8 C 4.175270 2.499152 1.342462 3.651768 4.044028 9 H 2.186116 3.985346 3.467437 1.087557 5.959022 10 H 4.824037 3.497820 2.139290 4.013040 5.123722 11 H 4.869283 2.787970 2.137850 4.565756 3.757496 12 H 4.606370 2.139818 2.768456 4.930315 1.798631 13 C 2.410806 2.514080 1.486399 1.387582 4.648335 14 H 3.401529 3.485062 2.216762 2.159053 5.595602 15 C 1.380038 1.477810 2.506991 2.424285 2.739147 16 H 2.140763 2.201471 3.488765 3.408497 2.519964 17 O 3.039242 2.962873 2.548895 2.608272 4.718443 18 S 2.851640 2.724768 3.071824 3.124823 3.969662 19 O 3.180843 3.806428 4.347986 3.736194 4.741762 6 7 8 9 10 6 H 0.000000 7 C 4.559693 0.000000 8 C 5.254878 2.966532 0.000000 9 H 2.516415 5.317952 4.500932 0.000000 10 H 5.882888 4.045537 1.080684 4.671062 0.000000 11 H 5.929987 2.737319 1.082114 5.474023 1.803850 12 H 5.534897 1.078758 2.732373 5.997730 3.756190 13 C 3.399892 3.772053 2.457700 2.156092 2.723856 14 H 4.304374 4.654107 2.710807 2.503181 2.540221 15 C 2.148228 2.466824 3.768723 3.408770 4.642468 16 H 2.470547 2.695950 4.672402 4.304770 5.614279 17 O 3.880127 4.020267 3.495178 3.272975 3.856574 18 S 3.531058 3.573001 4.175116 3.914701 4.816881 19 O 3.424990 4.604391 5.541475 4.304569 6.181036 11 12 13 14 15 11 H 0.000000 12 H 2.137671 0.000000 13 C 3.466443 4.220344 0.000000 14 H 3.790553 4.940970 1.089985 0.000000 15 C 4.221657 3.470762 2.764937 3.836102 0.000000 16 H 4.965174 3.774050 3.845111 4.906693 1.087867 17 O 4.314102 4.537397 2.035668 2.339479 2.999184 18 S 4.767492 4.298806 2.969102 3.613078 2.400000 19 O 6.137197 5.461790 4.027065 4.673807 2.969993 16 17 18 19 16 H 0.000000 17 O 3.802255 0.000000 18 S 2.838669 1.456971 0.000000 19 O 3.035100 2.590663 1.434204 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 -0.532654 -0.508057 1.762602 2 6 0 1.012413 0.903803 0.411567 3 6 0 1.546387 -0.339410 -0.206284 4 6 0 -0.075230 -1.689423 1.118229 5 1 0 1.217936 3.010726 0.692227 6 1 0 -1.251992 -0.583621 2.582821 7 6 0 1.589593 2.104382 0.239568 8 6 0 2.721146 -0.411232 -0.852028 9 1 0 -0.432437 -2.666977 1.433778 10 1 0 3.098286 -1.314852 -1.309318 11 1 0 3.391274 0.431093 -0.963330 12 1 0 2.475239 2.264319 -0.355217 13 6 0 0.713399 -1.555613 -0.015589 14 1 0 0.894601 -2.406230 -0.672615 15 6 0 -0.187796 0.728339 1.255744 16 1 0 -0.655515 1.626391 1.653484 17 8 0 -0.726359 -0.822712 -1.254095 18 16 0 -1.373519 0.403099 -0.805391 19 8 0 -2.709221 0.546815 -0.303207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4991889 0.9469496 0.8703250 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 346.7929202664 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998455 -0.052093 0.005662 -0.018464 Ang= -6.37 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997986 0.056561 -0.010138 0.026867 Ang= 7.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.657727840621E-02 A.U. after 15 cycles NFock= 14 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 -0.000976324 -0.007115239 -0.003269737 2 6 -0.000706080 -0.001033895 0.001645548 3 6 0.000396757 0.003281166 -0.000199757 4 6 -0.009821882 0.003953184 -0.010627997 5 1 -0.000037126 -0.000134639 0.000240669 6 1 -0.000271109 0.001278391 -0.001012572 7 6 0.002198742 0.000418074 0.000832040 8 6 0.002314695 -0.001052433 0.000755241 9 1 0.001174762 -0.001921337 -0.000848060 10 1 0.000280089 0.000005622 0.000415379 11 1 0.000472008 0.000350953 -0.000306400 12 1 -0.000033546 0.000125244 -0.000213442 13 6 0.002238959 0.002234179 0.014294006 14 1 -0.001680559 0.000061539 0.000117639 15 6 -0.001948662 0.004215330 0.001935323 16 1 -0.001360152 -0.001956734 0.000859615 17 8 0.001207646 -0.005303105 -0.002505214 18 16 0.011325568 0.002825898 0.001272757 19 8 -0.004773786 -0.000232198 -0.003385037 ------------------------------------------------------------------- Cartesian Forces: Max 0.014294006 RMS 0.003702963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014311406 RMS 0.002523647 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00551 0.00774 0.00861 0.01191 0.01320 Eigenvalues --- 0.01511 0.01699 0.02017 0.02872 0.02936 Eigenvalues --- 0.02938 0.02974 0.02996 0.03266 0.04704 Eigenvalues --- 0.11759 0.13595 0.14883 0.15641 0.15829 Eigenvalues --- 0.15985 0.16000 0.16000 0.16002 0.18810 Eigenvalues --- 0.19569 0.21366 0.22577 0.24132 0.24903 Eigenvalues --- 0.25173 0.28223 0.29051 0.30745 0.32471 Eigenvalues --- 0.32941 0.33355 0.34278 0.35522 0.35808 Eigenvalues --- 0.35820 0.35909 0.35968 0.36015 0.43486 Eigenvalues --- 0.57526 0.58089 0.58752 0.923981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.76172492D-03 EMin= 5.50865665D-03 Quartic linear search produced a step of 0.00229. Iteration 1 RMS(Cart)= 0.07579047 RMS(Int)= 0.00407094 Iteration 2 RMS(Cart)= 0.00450554 RMS(Int)= 0.00111761 Iteration 3 RMS(Cart)= 0.00001347 RMS(Int)= 0.00111758 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00111758 Iteration 1 RMS(Cart)= 0.00049996 RMS(Int)= 0.00011289 Iteration 2 RMS(Cart)= 0.00005215 RMS(Int)= 0.00011804 Iteration 3 RMS(Cart)= 0.00000544 RMS(Int)= 0.00011915 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00011927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68586 0.00257 0.00002 0.01161 0.01115 2.69701 R2 2.06657 -0.00104 0.00000 -0.00404 -0.00404 2.06253 R3 2.60789 -0.00492 -0.00006 -0.03762 -0.03772 2.57017 R4 2.81084 -0.00079 -0.00002 -0.00320 -0.00361 2.80723 R5 2.53823 -0.00162 0.00000 -0.00619 -0.00619 2.53204 R6 2.79266 -0.00522 -0.00001 -0.01734 -0.01736 2.77530 R7 2.53689 -0.00322 0.00000 -0.00972 -0.00972 2.52717 R8 2.80889 -0.00237 -0.00001 -0.01227 -0.01271 2.79618 R9 2.05518 -0.00143 0.00000 -0.00673 -0.00673 2.04845 R10 2.62215 -0.01431 -0.00009 -0.08077 -0.08131 2.54084 R11 2.03923 0.00017 0.00000 0.00120 0.00121 2.04044 R12 2.03856 0.00014 0.00000 0.00094 0.00094 2.03950 R13 2.04220 -0.00019 0.00000 -0.00199 -0.00199 2.04020 R14 2.04490 -0.00051 0.00000 -0.00295 -0.00295 2.04195 R15 2.05977 0.00023 0.00000 0.00287 0.00287 2.06264 R16 3.84685 0.00547 0.00000 0.00000 0.00000 3.84685 R17 2.05577 0.00141 0.00000 0.00924 0.00925 2.06502 R18 4.53534 0.00438 0.00000 0.00000 0.00000 4.53534 R19 2.75328 0.00063 -0.00006 0.01224 0.01250 2.76577 R20 2.71025 -0.00534 -0.00001 -0.01375 -0.01376 2.69649 A1 2.08783 -0.00188 -0.00003 -0.02498 -0.02502 2.06282 A2 2.09179 0.00152 0.00000 0.00987 0.00989 2.10167 A3 2.09642 0.00041 0.00002 0.01533 0.01531 2.11172 A4 2.14079 0.00288 0.00001 0.01594 0.01605 2.15684 A5 2.01484 -0.00186 -0.00001 -0.00177 -0.00198 2.01286 A6 2.12736 -0.00100 0.00000 -0.01406 -0.01396 2.11339 A7 2.16357 -0.00036 0.00000 -0.00253 -0.00204 2.16154 A8 2.01463 0.00168 -0.00001 0.00530 0.00437 2.01900 A9 2.10405 -0.00131 0.00001 -0.00240 -0.00197 2.10208 A10 2.10583 -0.00085 -0.00003 -0.02656 -0.02682 2.07901 A11 2.06373 -0.00064 -0.00001 0.00548 0.00466 2.06840 A12 2.10649 0.00142 0.00003 0.01561 0.01554 2.12203 A13 2.15199 0.00005 0.00000 0.00075 0.00075 2.15274 A14 2.16026 -0.00016 0.00000 -0.00266 -0.00266 2.15760 A15 1.97090 0.00011 0.00000 0.00190 0.00190 1.97280 A16 2.15755 -0.00056 -0.00001 -0.00758 -0.00760 2.14995 A17 2.15286 0.00035 0.00000 0.00515 0.00514 2.15799 A18 1.97276 0.00022 0.00000 0.00248 0.00246 1.97523 A19 2.09698 0.00061 0.00003 0.01332 0.01395 2.11094 A20 2.05786 -0.00236 -0.00002 -0.01612 -0.01648 2.04138 A21 1.59452 0.00201 -0.00003 -0.02733 -0.02920 1.56532 A22 2.10804 0.00189 0.00000 0.00927 0.00868 2.11673 A23 1.70105 -0.00463 -0.00001 -0.02839 -0.02994 1.67110 A24 1.60261 0.00194 0.00001 0.02495 0.02766 1.63027 A25 2.11662 -0.00081 0.00001 -0.00099 -0.00148 2.11514 A26 2.09194 0.00159 0.00000 0.00977 0.00848 2.10042 A27 2.04881 -0.00088 -0.00002 -0.02489 -0.02578 2.02303 A28 2.01495 0.00519 0.00007 0.04146 0.03383 2.04878 A29 2.22159 0.00380 0.00008 0.05953 0.05961 2.28120 D1 -0.00150 0.00026 0.00001 0.03510 0.03523 0.03373 D2 3.01290 -0.00030 -0.00003 -0.01224 -0.01211 3.00079 D3 -3.01505 -0.00023 0.00006 0.03200 0.03256 -2.98249 D4 -0.00065 -0.00079 0.00002 -0.01534 -0.01478 -0.01544 D5 -0.40934 0.00048 0.00000 0.04381 0.04311 -0.36623 D6 2.98074 0.00108 0.00004 0.12352 0.12392 3.10466 D7 2.86094 0.00016 0.00005 0.04369 0.04335 2.90428 D8 -0.03217 0.00076 0.00010 0.12339 0.12416 0.09199 D9 0.14160 -0.00108 -0.00001 -0.02852 -0.02887 0.11272 D10 -3.04627 -0.00091 0.00000 -0.01935 -0.01899 -3.06526 D11 -2.97930 -0.00183 -0.00003 -0.03465 -0.03560 -3.01490 D12 0.11603 -0.00165 -0.00002 -0.02548 -0.02572 0.09030 D13 -3.12850 -0.00021 -0.00001 0.00332 0.00303 -3.12547 D14 0.00273 -0.00026 0.00000 0.00217 0.00189 0.00462 D15 -0.00892 0.00058 0.00001 0.01001 0.01030 0.00139 D16 3.12231 0.00053 0.00002 0.00887 0.00916 3.13147 D17 0.33240 -0.00002 0.00000 -0.02476 -0.02416 0.30824 D18 -3.05178 -0.00026 -0.00005 -0.09791 -0.09705 3.13436 D19 -2.78867 -0.00082 -0.00002 -0.03123 -0.03110 -2.81977 D20 0.11034 -0.00106 -0.00006 -0.10438 -0.10398 0.00635 D21 -3.12817 -0.00010 0.00001 -0.00313 -0.00279 -3.13096 D22 0.01938 -0.00023 -0.00001 -0.01560 -0.01528 0.00411 D23 0.06194 -0.00036 -0.00001 -0.01294 -0.01327 0.04867 D24 -3.07368 -0.00049 -0.00002 -0.02541 -0.02576 -3.09945 D25 -0.51795 0.00086 0.00003 0.05012 0.05025 -0.46770 D26 2.83700 -0.00010 -0.00001 0.01546 0.01457 2.85157 D27 1.21761 -0.00325 0.00000 0.00252 -0.00079 1.21682 D28 2.57908 0.00105 0.00004 0.05894 0.05976 2.63884 D29 -0.34916 0.00009 0.00000 0.02428 0.02408 -0.32508 D30 -1.96854 -0.00306 0.00001 0.01133 0.00872 -1.95982 D31 0.46981 -0.00041 -0.00004 -0.03116 -0.03149 0.43832 D32 -2.89134 0.00005 0.00000 0.00140 0.00269 -2.88865 D33 -1.20492 -0.00012 0.00001 0.01528 0.01849 -1.18643 D34 -2.79903 -0.00115 -0.00007 -0.08173 -0.08328 -2.88231 D35 0.12300 -0.00069 -0.00003 -0.04916 -0.04910 0.07390 D36 1.80943 -0.00085 -0.00003 -0.03528 -0.03331 1.77612 D37 -1.09914 -0.00411 0.00026 -0.17606 -0.17616 -1.27530 D38 1.00659 -0.00364 0.00028 -0.17009 -0.16856 0.83803 D39 3.12491 -0.00193 0.00028 -0.15968 -0.15895 2.96596 D40 -1.88411 -0.00419 0.00011 0.05911 0.05923 -1.82488 Item Value Threshold Converged? Maximum Force 0.014310 0.000450 NO RMS Force 0.002439 0.000300 NO Maximum Displacement 0.303479 0.001800 NO RMS Displacement 0.074054 0.001200 NO Predicted change in Energy=-2.814964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.461261 0.668078 0.132168 2 6 0 -4.204012 -0.355805 -1.278489 3 6 0 -4.658457 1.013019 -1.634256 4 6 0 -2.869541 1.980253 -0.253053 5 1 0 -4.550582 -2.460274 -1.330377 6 1 0 -1.663378 0.572357 0.870725 7 6 0 -4.877012 -1.467925 -1.603421 8 6 0 -5.839119 1.281872 -2.201863 9 1 0 -2.358864 2.837323 0.170839 10 1 0 -6.154690 2.280331 -2.464719 11 1 0 -6.570428 0.525846 -2.449262 12 1 0 -5.804713 -1.465373 -2.154923 13 6 0 -3.731443 2.109543 -1.276888 14 1 0 -3.895174 3.073741 -1.761547 15 6 0 -2.951441 -0.423296 -0.514698 16 1 0 -2.611977 -1.425503 -0.241804 17 8 0 -2.438825 1.469925 -2.713541 18 16 0 -1.693883 0.238228 -2.448847 19 8 0 -0.330147 0.036426 -2.080599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.464846 0.000000 3 C 2.840231 1.485520 0.000000 4 C 1.427197 2.879148 2.458350 0.000000 5 H 4.036197 2.133447 3.488230 4.868758 0.000000 6 H 1.091442 3.454768 3.929327 2.167920 4.730501 7 C 3.662053 1.339896 2.490743 4.212288 1.079753 8 C 4.151430 2.491622 1.337318 3.619943 4.052588 9 H 2.172005 3.962472 3.445951 1.083995 5.926365 10 H 4.794225 3.487334 2.129427 3.971614 5.131591 11 H 4.854819 2.783513 2.134761 4.542598 3.774731 12 H 4.578326 2.135773 2.779825 4.909652 1.800709 13 C 2.382567 2.510231 1.479673 1.344556 4.642960 14 H 3.380751 3.477141 2.201222 2.126780 5.589346 15 C 1.360077 1.468627 2.496060 2.419135 2.715117 16 H 2.132053 2.180262 3.474679 3.415499 2.452331 17 O 2.956606 2.916941 2.510057 2.549500 4.671094 18 S 2.726771 2.832554 3.170578 3.039463 4.085782 19 O 3.136394 3.975431 4.459510 3.683328 4.960687 6 7 8 9 10 6 H 0.000000 7 C 4.539999 0.000000 8 C 5.232687 2.974082 0.000000 9 H 2.470549 5.293792 4.490135 0.000000 10 H 5.849294 4.052618 1.079629 4.654535 0.000000 11 H 5.924830 2.749223 1.080553 5.472214 1.803134 12 H 5.518836 1.079255 2.747861 5.982996 3.774752 13 C 3.354411 3.770574 2.446000 2.123570 2.704114 14 H 4.262240 4.649273 2.680223 2.479971 2.495869 15 C 2.137716 2.446302 3.754038 3.384190 4.623092 16 H 2.475682 2.643139 4.646090 4.290224 5.587966 17 O 3.775435 3.975938 3.443715 3.193089 3.811341 18 S 3.336485 3.709180 4.281726 3.749700 4.906041 19 O 3.282535 4.812978 5.649302 4.126704 6.253635 11 12 13 14 15 11 H 0.000000 12 H 2.153580 0.000000 13 C 3.455776 4.224857 0.000000 14 H 3.757885 4.940105 1.091503 0.000000 15 C 4.211944 3.452162 2.757645 3.830734 0.000000 16 H 4.934568 3.722255 3.849825 4.919289 1.092760 17 O 4.246324 4.500803 2.035668 2.366320 2.946518 18 S 4.885020 4.459549 3.004490 3.654887 2.400000 19 O 6.270291 5.677306 4.063567 4.694304 3.087810 16 17 18 19 16 H 0.000000 17 O 3.810901 0.000000 18 S 2.912377 1.463584 0.000000 19 O 3.274928 2.627176 1.426922 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 -0.548284 -0.272714 1.719960 2 6 0 1.093018 0.919396 0.319792 3 6 0 1.571571 -0.400364 -0.165997 4 6 0 -0.118960 -1.535277 1.211524 5 1 0 1.372248 3.031961 0.423208 6 1 0 -1.312542 -0.263519 2.499107 7 6 0 1.715438 2.076282 0.056105 8 6 0 2.731446 -0.582521 -0.806255 9 1 0 -0.582385 -2.440384 1.587107 10 1 0 3.064467 -1.545470 -1.163220 11 1 0 3.426663 0.215438 -1.024264 12 1 0 2.615391 2.149465 -0.535097 13 6 0 0.696618 -1.553006 0.142717 14 1 0 0.866405 -2.469373 -0.425459 15 6 0 -0.123129 0.882863 1.142298 16 1 0 -0.479640 1.847928 1.510640 17 8 0 -0.682066 -0.845752 -1.177496 18 16 0 -1.450808 0.334684 -0.780400 19 8 0 -2.800933 0.459634 -0.335814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5738740 0.9228792 0.8452515 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.1768426210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998792 0.047949 -0.003155 0.010314 Ang= 5.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.701312292830E-02 A.U. after 17 cycles NFock= 16 Conv=0.21D-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 0.007345860 0.005312014 0.010769459 2 6 -0.002947455 0.000750109 -0.003621402 3 6 -0.001019696 -0.002864432 -0.000548297 4 6 0.019507918 0.001368136 0.020975932 5 1 -0.000218230 -0.000095967 -0.000253740 6 1 0.000592994 -0.000049948 0.001344604 7 6 -0.001601282 -0.002269647 -0.000888313 8 6 -0.003527928 0.000056259 -0.002582759 9 1 0.001445320 0.001658627 0.002224003 10 1 -0.000740160 0.000614383 -0.000116336 11 1 -0.000275651 0.000023666 -0.000056543 12 1 -0.000292339 -0.000144513 -0.000082379 13 6 -0.023737181 0.011129293 -0.016874714 14 1 -0.002198939 0.001469176 -0.000587020 15 6 -0.003345254 -0.012495147 0.005272832 16 1 0.002330378 -0.000546190 -0.002022363 17 8 0.014120231 -0.012885810 -0.004356159 18 16 -0.002755500 0.007877110 -0.008195168 19 8 -0.002683085 0.001092881 -0.000401637 ------------------------------------------------------------------- Cartesian Forces: Max 0.023737181 RMS 0.007018054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034523960 RMS 0.004892825 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 DE= 4.36D-04 DEPred=-2.81D-03 R=-1.55D-01 Trust test=-1.55D-01 RLast= 4.37D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53536. Iteration 1 RMS(Cart)= 0.03863581 RMS(Int)= 0.00107339 Iteration 2 RMS(Cart)= 0.00130036 RMS(Int)= 0.00027400 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00027400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027400 Iteration 1 RMS(Cart)= 0.00012135 RMS(Int)= 0.00002755 Iteration 2 RMS(Cart)= 0.00001263 RMS(Int)= 0.00002881 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00002907 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00002910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69701 0.00557 -0.00597 0.00000 -0.00587 2.69115 R2 2.06253 0.00135 0.00216 0.00000 0.00216 2.06469 R3 2.57017 0.01464 0.02019 0.00000 0.02018 2.59035 R4 2.80723 0.00458 0.00193 0.00000 0.00204 2.80927 R5 2.53204 0.00344 0.00331 0.00000 0.00331 2.53535 R6 2.77530 0.01113 0.00929 0.00000 0.00932 2.78462 R7 2.52717 0.00532 0.00520 0.00000 0.00520 2.53237 R8 2.79618 0.00553 0.00681 0.00000 0.00691 2.80308 R9 2.04845 0.00286 0.00360 0.00000 0.00360 2.05206 R10 2.54084 0.03452 0.04353 0.00000 0.04365 2.58449 R11 2.04044 -0.00004 -0.00065 0.00000 -0.00065 2.03979 R12 2.03950 0.00029 -0.00050 0.00000 -0.00050 2.03899 R13 2.04020 0.00081 0.00107 0.00000 0.00107 2.04127 R14 2.04195 0.00018 0.00158 0.00000 0.00158 2.04353 R15 2.06264 0.00189 -0.00154 0.00000 -0.00154 2.06111 R16 3.84685 0.01088 0.00000 0.00000 0.00000 3.84685 R17 2.06502 0.00072 -0.00495 0.00000 -0.00495 2.06007 R18 4.53534 0.00615 0.00000 0.00000 0.00000 4.53534 R19 2.76577 -0.01119 -0.00669 0.00000 -0.00679 2.75899 R20 2.69649 -0.00282 0.00737 0.00000 0.00737 2.70386 A1 2.06282 0.00134 0.01339 0.00000 0.01340 2.07622 A2 2.10167 -0.00294 -0.00529 0.00000 -0.00531 2.09636 A3 2.11172 0.00148 -0.00819 0.00000 -0.00818 2.10355 A4 2.15684 -0.00297 -0.00859 0.00000 -0.00862 2.14822 A5 2.01286 0.00400 0.00106 0.00000 0.00111 2.01398 A6 2.11339 -0.00104 0.00748 0.00000 0.00745 2.12085 A7 2.16154 -0.00028 0.00109 0.00000 0.00097 2.16251 A8 2.01900 -0.00087 -0.00234 0.00000 -0.00212 2.01688 A9 2.10208 0.00117 0.00106 0.00000 0.00096 2.10304 A10 2.07901 -0.00056 0.01436 0.00000 0.01440 2.09341 A11 2.06840 -0.00143 -0.00250 0.00000 -0.00228 2.06612 A12 2.12203 0.00203 -0.00832 0.00000 -0.00830 2.11373 A13 2.15274 0.00034 -0.00040 0.00000 -0.00040 2.15233 A14 2.15760 -0.00002 0.00142 0.00000 0.00142 2.15902 A15 1.97280 -0.00032 -0.00102 0.00000 -0.00102 1.97178 A16 2.14995 0.00048 0.00407 0.00000 0.00407 2.15403 A17 2.15799 -0.00003 -0.00275 0.00000 -0.00274 2.15525 A18 1.97523 -0.00045 -0.00132 0.00000 -0.00131 1.97391 A19 2.11094 -0.00068 -0.00747 0.00000 -0.00762 2.10331 A20 2.04138 0.00053 0.00882 0.00000 0.00894 2.05032 A21 1.56532 -0.00525 0.01563 0.00000 0.01606 1.58138 A22 2.11673 0.00022 -0.00465 0.00000 -0.00452 2.11221 A23 1.67110 0.00302 0.01603 0.00000 0.01642 1.68752 A24 1.63027 0.00173 -0.01481 0.00000 -0.01547 1.61480 A25 2.11514 0.00194 0.00079 0.00000 0.00092 2.11606 A26 2.10042 -0.00111 -0.00454 0.00000 -0.00422 2.09620 A27 2.02303 -0.00040 0.01380 0.00000 0.01403 2.03705 A28 2.04878 -0.00034 -0.01811 0.00000 -0.01622 2.03256 A29 2.28120 -0.00184 -0.03191 0.00000 -0.03191 2.24929 D1 0.03373 0.00022 -0.01886 0.00000 -0.01889 0.01485 D2 3.00079 0.00073 0.00648 0.00000 0.00644 3.00723 D3 -2.98249 0.00110 -0.01743 0.00000 -0.01754 -3.00003 D4 -0.01544 0.00161 0.00792 0.00000 0.00779 -0.00765 D5 -0.36623 -0.00016 -0.02308 0.00000 -0.02290 -0.38913 D6 3.10466 -0.00162 -0.06634 0.00000 -0.06643 3.03822 D7 2.90428 0.00076 -0.02321 0.00000 -0.02310 2.88118 D8 0.09199 -0.00070 -0.06647 0.00000 -0.06664 0.02535 D9 0.11272 0.00093 0.01546 0.00000 0.01554 0.12827 D10 -3.06526 0.00171 0.01017 0.00000 0.01008 -3.05518 D11 -3.01490 0.00101 0.01906 0.00000 0.01929 -2.99561 D12 0.09030 0.00178 0.01377 0.00000 0.01383 0.10413 D13 -3.12547 -0.00007 -0.00162 0.00000 -0.00155 -3.12702 D14 0.00462 -0.00004 -0.00101 0.00000 -0.00094 0.00367 D15 0.00139 -0.00012 -0.00552 0.00000 -0.00558 -0.00420 D16 3.13147 -0.00008 -0.00490 0.00000 -0.00497 3.12649 D17 0.30824 0.00046 0.01294 0.00000 0.01278 0.32102 D18 3.13436 0.00170 0.05196 0.00000 0.05173 -3.09710 D19 -2.81977 0.00055 0.01665 0.00000 0.01661 -2.80316 D20 0.00635 0.00180 0.05567 0.00000 0.05556 0.06191 D21 -3.13096 0.00015 0.00149 0.00000 0.00141 -3.12955 D22 0.00411 0.00044 0.00818 0.00000 0.00810 0.01220 D23 0.04867 -0.00061 0.00711 0.00000 0.00719 0.05586 D24 -3.09945 -0.00033 0.01379 0.00000 0.01387 -3.08557 D25 -0.46770 0.00000 -0.02690 0.00000 -0.02693 -0.49463 D26 2.85157 -0.00041 -0.00780 0.00000 -0.00758 2.84399 D27 1.21682 0.00031 0.00042 0.00000 0.00125 1.21807 D28 2.63884 0.00071 -0.03199 0.00000 -0.03219 2.60666 D29 -0.32508 0.00030 -0.01289 0.00000 -0.01284 -0.33792 D30 -1.95982 0.00103 -0.00467 0.00000 -0.00401 -1.96383 D31 0.43832 -0.00108 0.01686 0.00000 0.01693 0.45526 D32 -2.88865 -0.00063 -0.00144 0.00000 -0.00175 -2.89040 D33 -1.18643 0.00335 -0.00990 0.00000 -0.01066 -1.19709 D34 -2.88231 -0.00084 0.04459 0.00000 0.04495 -2.83736 D35 0.07390 -0.00040 0.02629 0.00000 0.02626 0.10017 D36 1.77612 0.00358 0.01783 0.00000 0.01735 1.79347 D37 -1.27530 0.00326 0.09431 0.00000 0.09448 -1.18082 D38 0.83803 0.00214 0.09024 0.00000 0.08998 0.92801 D39 2.96596 0.00303 0.08510 0.00000 0.08503 3.05099 D40 -1.82488 0.00072 -0.03171 0.00000 -0.03171 -1.85659 Item Value Threshold Converged? Maximum Force 0.034548 0.000450 NO RMS Force 0.004763 0.000300 NO Maximum Displacement 0.161467 0.001800 NO RMS Displacement 0.039172 0.001200 NO Predicted change in Energy=-1.184083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.464176 0.684231 0.167202 2 6 0 -4.188588 -0.353694 -1.280095 3 6 0 -4.649339 1.012769 -1.641309 4 6 0 -2.865965 1.991511 -0.229818 5 1 0 -4.537807 -2.458564 -1.341185 6 1 0 -1.686439 0.577792 0.927163 7 6 0 -4.861996 -1.465423 -1.612666 8 6 0 -5.837436 1.277147 -2.201952 9 1 0 -2.390591 2.862212 0.211862 10 1 0 -6.159945 2.272307 -2.471143 11 1 0 -6.571452 0.516816 -2.431122 12 1 0 -5.786387 -1.461554 -2.169176 13 6 0 -3.720684 2.114894 -1.290340 14 1 0 -3.875284 3.077877 -1.778572 15 6 0 -2.938743 -0.413990 -0.501880 16 1 0 -2.558189 -1.407001 -0.262057 17 8 0 -2.412287 1.497457 -2.722406 18 16 0 -1.756761 0.212995 -2.494317 19 8 0 -0.402878 -0.049018 -2.112744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.479022 0.000000 3 C 2.855448 1.486602 0.000000 4 C 1.424093 2.890052 2.476018 0.000000 5 H 4.056148 2.134517 3.486067 4.881942 0.000000 6 H 1.092587 3.464160 3.945254 2.174508 4.742907 7 C 3.679467 1.341650 2.487464 4.224548 1.079411 8 C 4.164532 2.495629 1.340072 3.637207 4.047900 9 H 2.179682 3.975020 3.457835 1.085902 5.944170 10 H 4.810567 3.492953 2.134711 3.994082 5.127307 11 H 4.863026 2.785801 2.136421 4.555338 3.765177 12 H 4.593488 2.137938 2.773769 4.920735 1.799597 13 C 2.397924 2.512562 1.483327 1.367654 4.646159 14 H 3.392167 3.481711 2.209677 2.144191 5.593069 15 C 1.370756 1.473556 2.502014 2.421931 2.727952 16 H 2.136903 2.191816 3.482890 3.412572 2.487808 17 O 3.002309 2.943173 2.531421 2.581261 4.698479 18 S 2.793955 2.776555 3.119979 3.085678 4.025067 19 O 3.159866 3.888153 4.402507 3.711599 4.847561 6 7 8 9 10 6 H 0.000000 7 C 4.550783 0.000000 8 C 5.245116 2.969922 0.000000 9 H 2.495207 5.307087 4.496629 0.000000 10 H 5.867889 4.048738 1.080194 4.664175 0.000000 11 H 5.928334 2.742514 1.081388 5.474107 1.803521 12 H 5.527732 1.078989 2.739373 5.991305 3.764632 13 C 3.379076 3.771626 2.452243 2.141085 2.714602 14 H 4.285144 4.652171 2.696650 2.492519 2.519578 15 C 2.143376 2.457287 3.761996 3.397558 4.633609 16 H 2.472569 2.671157 4.660612 4.298706 5.602679 17 O 3.833013 4.001407 3.471463 3.236195 3.835162 18 S 3.441591 3.638253 4.227270 3.839727 4.861001 19 O 3.358787 4.705318 5.594738 4.222566 6.217782 11 12 13 14 15 11 H 0.000000 12 H 2.144503 0.000000 13 C 3.461519 4.222613 0.000000 14 H 3.775470 4.940781 1.090691 0.000000 15 C 4.217221 3.462130 2.761948 3.834082 0.000000 16 H 4.950979 3.749845 3.848702 4.914131 1.090141 17 O 4.283124 4.521765 2.035668 2.351363 2.976830 18 S 4.824682 4.375811 2.987269 3.634278 2.400000 19 O 6.202647 5.566022 4.045578 4.684735 3.026334 16 17 18 19 16 H 0.000000 17 O 3.809262 0.000000 18 S 2.872222 1.459993 0.000000 19 O 3.148734 2.607872 1.430821 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 -0.539961 -0.391480 1.748033 2 6 0 1.051437 0.913411 0.365912 3 6 0 1.558846 -0.369452 -0.187969 4 6 0 -0.096184 -1.614517 1.168997 5 1 0 1.292957 3.025527 0.557737 6 1 0 -1.280227 -0.424253 2.550952 7 6 0 1.650606 2.093672 0.146810 8 6 0 2.726815 -0.495259 -0.832805 9 1 0 -0.503859 -2.558656 1.517687 10 1 0 3.083010 -1.429494 -1.241642 11 1 0 3.409243 0.327347 -0.997163 12 1 0 2.542976 2.210761 -0.448322 13 6 0 0.705617 -1.556678 0.062540 14 1 0 0.881048 -2.440981 -0.551331 15 6 0 -0.156444 0.806424 1.203136 16 1 0 -0.571995 1.738978 1.585322 17 8 0 -0.706285 -0.838689 -1.216119 18 16 0 -1.411043 0.368768 -0.795473 19 8 0 -2.753822 0.505410 -0.320581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5330824 0.9347073 0.8581672 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 346.9161254807 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999701 0.023860 -0.001741 0.004974 Ang= 2.80 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999694 -0.024101 0.001407 -0.005330 Ang= -2.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.546212631355E-02 A.U. after 13 cycles NFock= 12 Conv=0.51D-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 0.002560746 -0.001415320 0.003069048 2 6 -0.001658099 -0.000159775 -0.000780788 3 6 -0.000136554 0.000434265 -0.000374283 4 6 0.002688310 0.002878863 0.003219618 5 1 -0.000121895 -0.000110690 0.000011418 6 1 0.000110134 0.000661903 0.000046242 7 6 0.000494066 -0.000783790 0.000029878 8 6 -0.000381798 -0.000553180 -0.000774407 9 1 0.001226904 -0.000291367 0.000546800 10 1 -0.000193546 0.000282930 0.000171149 11 1 0.000126187 0.000202537 -0.000183955 12 1 -0.000152849 0.000001347 -0.000155441 13 6 -0.008526509 0.005936258 0.000517177 14 1 -0.001900266 0.000672047 -0.000199222 15 6 -0.002090193 -0.003342217 0.003089860 16 1 0.000240162 -0.001170343 -0.000449986 17 8 0.006892950 -0.009139615 -0.003207787 18 16 0.004698895 0.005539240 -0.002650847 19 8 -0.003876646 0.000356908 -0.001924474 ------------------------------------------------------------------- Cartesian Forces: Max 0.009139615 RMS 0.002685791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007621467 RMS 0.001680510 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 8 ITU= 0 -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00735 0.00793 0.00956 0.01184 0.01338 Eigenvalues --- 0.01509 0.01721 0.02011 0.02839 0.02936 Eigenvalues --- 0.02938 0.02974 0.02988 0.03248 0.04963 Eigenvalues --- 0.11363 0.13377 0.14993 0.15518 0.15808 Eigenvalues --- 0.15992 0.16000 0.16001 0.16004 0.19301 Eigenvalues --- 0.19995 0.21170 0.22586 0.24506 0.24898 Eigenvalues --- 0.25180 0.29068 0.30620 0.32233 0.32747 Eigenvalues --- 0.33077 0.34274 0.35449 0.35806 0.35809 Eigenvalues --- 0.35893 0.35952 0.36014 0.37504 0.49563 Eigenvalues --- 0.58075 0.58734 0.66572 0.920961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.35130617D-04 EMin= 7.34661302D-03 Quartic linear search produced a step of -0.00090. Iteration 1 RMS(Cart)= 0.02581722 RMS(Int)= 0.00052950 Iteration 2 RMS(Cart)= 0.00061236 RMS(Int)= 0.00006526 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00006526 Iteration 1 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69115 0.00389 0.00000 0.01204 0.01205 2.70320 R2 2.06469 0.00005 0.00000 -0.00013 -0.00013 2.06456 R3 2.59035 0.00385 0.00002 0.00068 0.00069 2.59105 R4 2.80927 0.00156 0.00000 0.00409 0.00410 2.81337 R5 2.53535 0.00066 0.00000 0.00065 0.00066 2.53601 R6 2.78462 0.00213 0.00001 0.00108 0.00108 2.78570 R7 2.53237 0.00071 0.00000 0.00034 0.00035 2.53272 R8 2.80308 0.00121 0.00001 -0.00089 -0.00088 2.80221 R9 2.05206 0.00053 0.00000 0.00074 0.00074 2.05280 R10 2.58449 0.00693 0.00003 0.00511 0.00517 2.58966 R11 2.03979 0.00007 0.00000 0.00026 0.00026 2.04005 R12 2.03899 0.00021 0.00000 0.00059 0.00059 2.03959 R13 2.04127 0.00028 0.00000 0.00055 0.00055 2.04182 R14 2.04353 -0.00019 0.00000 -0.00084 -0.00083 2.04269 R15 2.06111 0.00095 0.00000 0.00181 0.00180 2.06291 R16 3.84685 0.00762 0.00000 0.00000 0.00000 3.84685 R17 2.06007 0.00105 0.00000 0.00304 0.00303 2.06310 R18 4.53534 0.00462 0.00000 0.00000 0.00000 4.53534 R19 2.75899 -0.00489 -0.00001 -0.02486 -0.02487 2.73412 R20 2.70386 -0.00425 0.00001 -0.00729 -0.00729 2.69657 A1 2.07622 -0.00043 0.00001 -0.00905 -0.00900 2.06722 A2 2.09636 -0.00047 0.00000 0.00301 0.00291 2.09928 A3 2.10355 0.00088 -0.00001 0.00556 0.00560 2.10915 A4 2.14822 0.00026 -0.00001 0.00255 0.00257 2.15079 A5 2.01398 0.00073 0.00000 0.00319 0.00312 2.01710 A6 2.12085 -0.00097 0.00001 -0.00562 -0.00559 2.11526 A7 2.16251 -0.00032 0.00000 -0.00215 -0.00219 2.16032 A8 2.01688 0.00050 0.00000 0.00521 0.00513 2.02201 A9 2.10304 -0.00016 0.00000 -0.00237 -0.00241 2.10063 A10 2.09341 -0.00076 0.00001 -0.01184 -0.01181 2.08160 A11 2.06612 -0.00089 0.00000 0.00179 0.00170 2.06782 A12 2.11373 0.00162 -0.00001 0.00847 0.00847 2.12220 A13 2.15233 0.00019 0.00000 0.00108 0.00108 2.15341 A14 2.15902 -0.00010 0.00000 -0.00077 -0.00077 2.15826 A15 1.97178 -0.00009 0.00000 -0.00031 -0.00031 1.97147 A16 2.15403 -0.00008 0.00000 -0.00125 -0.00124 2.15278 A17 2.15525 0.00018 0.00000 0.00148 0.00148 2.15673 A18 1.97391 -0.00009 0.00000 -0.00024 -0.00024 1.97368 A19 2.10331 0.00011 -0.00001 0.00405 0.00380 2.10712 A20 2.05032 -0.00108 0.00001 -0.01129 -0.01129 2.03903 A21 1.58138 -0.00127 0.00001 -0.01893 -0.01889 1.56249 A22 2.11221 0.00109 0.00000 0.01116 0.01118 2.12339 A23 1.68752 -0.00123 0.00001 -0.01724 -0.01716 1.67037 A24 1.61480 0.00190 -0.00001 0.01602 0.01595 1.63075 A25 2.11606 0.00032 0.00000 0.00371 0.00348 2.11954 A26 2.09620 0.00043 0.00000 0.00784 0.00779 2.10398 A27 2.03705 -0.00064 0.00001 -0.00457 -0.00466 2.03240 A28 2.03256 0.00208 -0.00002 0.01507 0.01519 2.04774 A29 2.24929 0.00108 -0.00003 0.01589 0.01587 2.26515 D1 0.01485 0.00024 -0.00001 0.00917 0.00911 0.02396 D2 3.00723 0.00017 0.00001 -0.00187 -0.00186 3.00536 D3 -3.00003 0.00038 -0.00001 0.01297 0.01291 -2.98712 D4 -0.00765 0.00031 0.00001 0.00192 0.00194 -0.00571 D5 -0.38913 0.00021 -0.00002 0.02888 0.02885 -0.36028 D6 3.03822 -0.00011 -0.00005 0.00082 0.00065 3.03888 D7 2.88118 0.00045 -0.00002 0.03381 0.03382 2.91500 D8 0.02535 0.00013 -0.00005 0.00575 0.00562 0.03097 D9 0.12827 -0.00017 0.00001 -0.00820 -0.00817 0.12009 D10 -3.05518 0.00027 0.00001 0.01087 0.01089 -3.04429 D11 -2.99561 -0.00055 0.00001 -0.01635 -0.01631 -3.01192 D12 0.10413 -0.00011 0.00001 0.00272 0.00275 0.10688 D13 -3.12702 -0.00015 0.00000 -0.00183 -0.00181 -3.12882 D14 0.00367 -0.00016 0.00000 -0.00238 -0.00235 0.00132 D15 -0.00420 0.00027 0.00000 0.00690 0.00686 0.00266 D16 3.12649 0.00026 0.00000 0.00635 0.00632 3.13281 D17 0.32102 0.00014 0.00001 -0.02930 -0.02932 0.29170 D18 -3.09710 0.00062 0.00004 -0.00026 -0.00033 -3.09743 D19 -2.80316 -0.00024 0.00001 -0.03740 -0.03736 -2.84053 D20 0.06191 0.00023 0.00004 -0.00836 -0.00838 0.05353 D21 -3.12955 0.00001 0.00000 0.00201 0.00197 -3.12759 D22 0.01220 0.00007 0.00001 0.00281 0.00277 0.01497 D23 0.05586 -0.00047 0.00001 -0.01813 -0.01808 0.03777 D24 -3.08557 -0.00041 0.00001 -0.01733 -0.01728 -3.10285 D25 -0.49463 0.00051 -0.00002 0.02680 0.02679 -0.46784 D26 2.84399 -0.00023 -0.00001 0.00356 0.00370 2.84768 D27 1.21807 -0.00167 0.00000 -0.00419 -0.00417 1.21390 D28 2.60666 0.00094 -0.00002 0.04517 0.04515 2.65180 D29 -0.33792 0.00019 -0.00001 0.02193 0.02205 -0.31586 D30 -1.96383 -0.00125 0.00000 0.01418 0.01418 -1.94965 D31 0.45526 -0.00075 0.00001 -0.03021 -0.03020 0.42506 D32 -2.89040 -0.00023 0.00000 -0.00872 -0.00857 -2.89897 D33 -1.19709 0.00146 -0.00001 0.00168 0.00167 -1.19543 D34 -2.83736 -0.00104 0.00003 -0.04321 -0.04326 -2.88062 D35 0.10017 -0.00052 0.00002 -0.02172 -0.02163 0.07854 D36 1.79347 0.00117 0.00001 -0.01132 -0.01139 1.78208 D37 -1.18082 -0.00075 0.00007 0.00535 0.00524 -1.17558 D38 0.92801 -0.00092 0.00007 0.00532 0.00554 0.93355 D39 3.05099 0.00034 0.00007 0.01714 0.01722 3.06821 D40 -1.85659 -0.00172 -0.00002 -0.06102 -0.06104 -1.91763 Item Value Threshold Converged? Maximum Force 0.006943 0.000450 NO RMS Force 0.001405 0.000300 NO Maximum Displacement 0.117911 0.001800 NO RMS Displacement 0.025898 0.001200 NO Predicted change in Energy=-3.749464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.459538 0.687866 0.177671 2 6 0 -4.190548 -0.349902 -1.267417 3 6 0 -4.653082 1.018394 -1.628338 4 6 0 -2.861923 2.001264 -0.221472 5 1 0 -4.522613 -2.457973 -1.347394 6 1 0 -1.667767 0.590566 0.924146 7 6 0 -4.849649 -1.465241 -1.617506 8 6 0 -5.829506 1.276358 -2.216358 9 1 0 -2.359281 2.863808 0.206781 10 1 0 -6.152870 2.271252 -2.486672 11 1 0 -6.552076 0.512839 -2.468107 12 1 0 -5.765558 -1.464540 -2.188474 13 6 0 -3.735423 2.126689 -1.269913 14 1 0 -3.905526 3.085973 -1.762385 15 6 0 -2.948212 -0.413621 -0.476473 16 1 0 -2.572799 -1.411207 -0.240260 17 8 0 -2.432250 1.486474 -2.696731 18 16 0 -1.784658 0.210857 -2.480510 19 8 0 -0.421668 -0.081091 -2.175140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482265 0.000000 3 C 2.860516 1.488770 0.000000 4 C 1.430470 2.896071 2.480636 0.000000 5 H 4.059360 2.135562 3.490140 4.889824 0.000000 6 H 1.092517 3.471578 3.950989 2.174515 4.754327 7 C 3.683905 1.341997 2.491425 4.232803 1.079551 8 C 4.175450 2.496276 1.340256 3.648508 4.050715 9 H 2.178446 3.981800 3.469112 1.086293 5.951203 10 H 4.821466 3.493957 2.134421 4.004292 5.130424 11 H 4.876438 2.786179 2.137049 4.569465 3.768347 12 H 4.600137 2.138087 2.777826 4.930718 1.799787 13 C 2.406989 2.518065 1.482864 1.370388 4.652397 14 H 3.406702 3.483026 2.202656 2.154093 5.593599 15 C 1.371123 1.474128 2.506799 2.429843 2.723347 16 H 2.143269 2.190555 3.486732 3.424749 2.474518 17 O 2.983406 2.916647 2.508517 2.564475 4.663581 18 S 2.783690 2.752154 3.099383 3.077225 3.987857 19 O 3.206233 3.885959 4.405987 3.756043 4.811703 6 7 8 9 10 6 H 0.000000 7 C 4.561876 0.000000 8 C 5.258626 2.972391 0.000000 9 H 2.482022 5.317012 4.520405 0.000000 10 H 5.880011 4.051569 1.080485 4.690110 0.000000 11 H 5.947259 2.744919 1.080947 5.501055 1.803254 12 H 5.541096 1.079302 2.741786 6.006210 3.767635 13 C 3.383603 3.776808 2.450308 2.148892 2.710250 14 H 4.295587 4.650366 2.680018 2.513532 2.497782 15 C 2.147013 2.454246 3.766309 3.399297 4.638887 16 H 2.486367 2.661536 4.661986 4.303626 5.605692 17 O 3.807602 3.964993 3.437479 3.214460 3.808283 18 S 3.427758 3.598368 4.191166 3.819670 4.829756 19 O 3.407265 4.672670 5.575758 4.254447 6.203003 11 12 13 14 15 11 H 0.000000 12 H 2.146353 0.000000 13 C 3.460306 4.226361 0.000000 14 H 3.758097 4.934414 1.091645 0.000000 15 C 4.220518 3.460175 2.775324 3.849309 0.000000 16 H 4.949737 3.740600 3.863753 4.931294 1.091746 17 O 4.239481 4.480820 2.035668 2.366843 2.967512 18 S 4.776989 4.328950 2.990225 3.644185 2.400000 19 O 6.166075 5.520078 4.083466 4.726302 3.062592 16 17 18 19 16 H 0.000000 17 O 3.801389 0.000000 18 S 2.875931 1.446834 0.000000 19 O 3.184389 2.602260 1.426964 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 -0.547114 -0.454897 1.742566 2 6 0 1.035728 0.907321 0.400697 3 6 0 1.559857 -0.354933 -0.189591 4 6 0 -0.088363 -1.661305 1.125824 5 1 0 1.234435 3.020603 0.635597 6 1 0 -1.301104 -0.527118 2.529888 7 6 0 1.605735 2.105484 0.199566 8 6 0 2.715661 -0.438990 -0.862895 9 1 0 -0.513471 -2.611469 1.436476 10 1 0 3.083421 -1.356461 -1.299297 11 1 0 3.375665 0.401640 -1.024705 12 1 0 2.487232 2.254636 -0.405090 13 6 0 0.732190 -1.565113 0.032480 14 1 0 0.932835 -2.424040 -0.610697 15 6 0 -0.162834 0.764377 1.246906 16 1 0 -0.584506 1.686149 1.652417 17 8 0 -0.683856 -0.805213 -1.217044 18 16 0 -1.394754 0.375102 -0.775675 19 8 0 -2.754094 0.523059 -0.367594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5233915 0.9415341 0.8629217 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0653538375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.014188 0.002067 -0.004421 Ang= -1.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.514632809723E-02 A.U. after 15 cycles NFock= 14 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 0.000669433 0.000232079 0.000869998 2 6 -0.002235803 0.000484008 -0.000206318 3 6 -0.000529758 -0.001229682 -0.000115499 4 6 0.001009703 -0.000167591 0.000542599 5 1 -0.000111802 0.000018639 -0.000013974 6 1 -0.000478305 0.000099706 0.000161801 7 6 -0.000038910 -0.000101705 0.000004217 8 6 -0.000563020 -0.000528842 -0.000402932 9 1 -0.000130740 -0.000176911 0.000252704 10 1 -0.000203728 0.000129628 0.000101710 11 1 0.000010258 0.000097135 -0.000062429 12 1 -0.000082288 -0.000014666 -0.000049530 13 6 -0.005487219 0.004774738 0.005055547 14 1 -0.000792775 0.000495229 0.001027661 15 6 -0.000983593 -0.001033687 0.004110760 16 1 0.000181741 -0.000003043 0.000057773 17 8 0.004044936 -0.001039542 -0.006589606 18 16 0.007680923 -0.001834664 -0.004527286 19 8 -0.001959053 -0.000200829 -0.000217197 ------------------------------------------------------------------- Cartesian Forces: Max 0.007680923 RMS 0.002127313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010323783 RMS 0.001459503 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 4 7 6 8 9 DE= -3.16D-04 DEPred=-3.75D-04 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 3.5676D-01 4.2264D-01 Trust test= 8.42D-01 RLast= 1.41D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00734 0.00832 0.00926 0.01236 0.01416 Eigenvalues --- 0.01517 0.01727 0.02026 0.02826 0.02938 Eigenvalues --- 0.02940 0.02978 0.03099 0.03261 0.05028 Eigenvalues --- 0.09709 0.12624 0.15218 0.15556 0.15798 Eigenvalues --- 0.15992 0.16000 0.16001 0.16002 0.19166 Eigenvalues --- 0.19738 0.21168 0.22644 0.24585 0.24914 Eigenvalues --- 0.25250 0.29086 0.30677 0.32351 0.32818 Eigenvalues --- 0.33098 0.34214 0.35532 0.35807 0.35821 Eigenvalues --- 0.35905 0.35982 0.36016 0.45760 0.49531 Eigenvalues --- 0.58056 0.58820 0.63340 0.902671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.10144272D-04 EMin= 7.34076545D-03 Quartic linear search produced a step of -0.12223. Iteration 1 RMS(Cart)= 0.01124880 RMS(Int)= 0.00008590 Iteration 2 RMS(Cart)= 0.00014226 RMS(Int)= 0.00002056 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002056 Iteration 1 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70320 -0.00043 -0.00147 0.00234 0.00088 2.70407 R2 2.06456 -0.00024 0.00002 -0.00108 -0.00106 2.06350 R3 2.59105 0.00040 -0.00008 0.00014 0.00006 2.59111 R4 2.81337 -0.00077 -0.00050 -0.00010 -0.00061 2.81275 R5 2.53601 0.00021 -0.00008 0.00025 0.00017 2.53618 R6 2.78570 0.00195 -0.00013 0.00474 0.00460 2.79029 R7 2.53272 0.00077 -0.00004 0.00085 0.00080 2.53352 R8 2.80221 0.00169 0.00011 0.00411 0.00421 2.80642 R9 2.05280 -0.00010 -0.00009 -0.00045 -0.00054 2.05226 R10 2.58966 0.00121 -0.00063 0.00325 0.00262 2.59228 R11 2.04005 -0.00005 -0.00003 0.00000 -0.00003 2.04002 R12 2.03959 0.00010 -0.00007 0.00054 0.00047 2.04006 R13 2.04182 0.00015 -0.00007 0.00059 0.00053 2.04235 R14 2.04269 -0.00006 0.00010 -0.00055 -0.00045 2.04225 R15 2.06291 0.00010 -0.00022 0.00088 0.00066 2.06358 R16 3.84685 0.01032 0.00000 0.00000 0.00000 3.84685 R17 2.06310 0.00008 -0.00037 0.00151 0.00114 2.06424 R18 4.53534 0.00595 0.00000 0.00000 0.00000 4.53534 R19 2.73412 0.00446 0.00304 0.00289 0.00593 2.74005 R20 2.69657 -0.00188 0.00089 -0.00468 -0.00379 2.69278 A1 2.06722 0.00007 0.00110 -0.00157 -0.00049 2.06673 A2 2.09928 -0.00037 -0.00036 -0.00170 -0.00205 2.09723 A3 2.10915 0.00030 -0.00068 0.00429 0.00359 2.11274 A4 2.15079 -0.00021 -0.00031 0.00126 0.00095 2.15175 A5 2.01710 -0.00007 -0.00038 0.00028 -0.00014 2.01696 A6 2.11526 0.00028 0.00068 -0.00146 -0.00077 2.11448 A7 2.16032 -0.00036 0.00027 -0.00195 -0.00166 2.15866 A8 2.02201 -0.00043 -0.00063 0.00029 -0.00036 2.02165 A9 2.10063 0.00079 0.00029 0.00168 0.00199 2.10262 A10 2.08160 -0.00024 0.00144 -0.00462 -0.00319 2.07841 A11 2.06782 0.00001 -0.00021 0.00122 0.00102 2.06884 A12 2.12220 0.00023 -0.00104 0.00430 0.00326 2.12546 A13 2.15341 0.00011 -0.00013 0.00111 0.00097 2.15439 A14 2.15826 -0.00004 0.00009 -0.00061 -0.00052 2.15774 A15 1.97147 -0.00007 0.00004 -0.00050 -0.00046 1.97100 A16 2.15278 0.00006 0.00015 -0.00029 -0.00014 2.15264 A17 2.15673 0.00006 -0.00018 0.00099 0.00081 2.15753 A18 1.97368 -0.00012 0.00003 -0.00070 -0.00067 1.97300 A19 2.10712 0.00029 -0.00046 0.00005 -0.00041 2.10671 A20 2.03903 -0.00004 0.00138 -0.00361 -0.00226 2.03677 A21 1.56249 -0.00010 0.00231 -0.00508 -0.00278 1.55970 A22 2.12339 -0.00032 -0.00137 0.00194 0.00054 2.12393 A23 1.67037 -0.00080 0.00210 -0.00583 -0.00376 1.66661 A24 1.63075 0.00132 -0.00195 0.02014 0.01822 1.64897 A25 2.11954 0.00041 -0.00043 -0.00133 -0.00182 2.11773 A26 2.10398 -0.00041 -0.00095 0.00026 -0.00076 2.10322 A27 2.03240 -0.00009 0.00057 -0.00325 -0.00273 2.02966 A28 2.04774 0.00143 -0.00186 0.01630 0.01438 2.06212 A29 2.26515 0.00164 -0.00194 0.00999 0.00805 2.27320 D1 0.02396 0.00011 -0.00111 0.00602 0.00493 0.02888 D2 3.00536 0.00012 0.00023 0.01265 0.01287 3.01824 D3 -2.98712 0.00010 -0.00158 -0.00316 -0.00471 -2.99183 D4 -0.00571 0.00011 -0.00024 0.00347 0.00324 -0.00247 D5 -0.36028 -0.00049 -0.00353 -0.01193 -0.01543 -0.37572 D6 3.03888 -0.00007 -0.00008 0.00853 0.00849 3.04736 D7 2.91500 -0.00048 -0.00413 -0.02087 -0.02500 2.88999 D8 0.03097 -0.00006 -0.00069 -0.00041 -0.00108 0.02989 D9 0.12009 -0.00011 0.00100 -0.00891 -0.00791 0.11219 D10 -3.04429 -0.00005 -0.00133 -0.00800 -0.00932 -3.05361 D11 -3.01192 -0.00032 0.00199 -0.01841 -0.01642 -3.02834 D12 0.10688 -0.00026 -0.00034 -0.01750 -0.01784 0.08905 D13 -3.12882 -0.00007 0.00022 -0.00262 -0.00240 -3.13123 D14 0.00132 -0.00011 0.00029 -0.00371 -0.00343 -0.00211 D15 0.00266 0.00016 -0.00084 0.00741 0.00658 0.00924 D16 3.13281 0.00011 -0.00077 0.00632 0.00555 3.13836 D17 0.29170 0.00058 0.00358 0.01926 0.02286 0.31455 D18 -3.09743 0.00013 0.00004 0.00008 0.00016 -3.09727 D19 -2.84053 0.00037 0.00457 0.00996 0.01453 -2.82600 D20 0.05353 -0.00008 0.00102 -0.00922 -0.00816 0.04537 D21 -3.12759 -0.00014 -0.00024 -0.00785 -0.00808 -3.13566 D22 0.01497 -0.00002 -0.00034 -0.00406 -0.00439 0.01058 D23 0.03777 -0.00019 0.00221 -0.00877 -0.00657 0.03121 D24 -3.10285 -0.00007 0.00211 -0.00498 -0.00288 -3.10573 D25 -0.46784 -0.00006 -0.00327 0.01094 0.00767 -0.46016 D26 2.84768 0.00039 -0.00045 0.02103 0.02055 2.86823 D27 1.21390 -0.00103 0.00051 0.00112 0.00161 1.21551 D28 2.65180 -0.00001 -0.00552 0.01177 0.00626 2.65806 D29 -0.31586 0.00043 -0.00270 0.02186 0.01914 -0.29673 D30 -1.94965 -0.00099 -0.00173 0.00194 0.00020 -1.94945 D31 0.42506 0.00021 0.00369 -0.00306 0.00062 0.42568 D32 -2.89897 -0.00022 0.00105 -0.01422 -0.01319 -2.91216 D33 -1.19543 0.00078 -0.00020 0.00637 0.00618 -1.18924 D34 -2.88062 0.00018 0.00529 0.00287 0.00817 -2.87245 D35 0.07854 -0.00026 0.00264 -0.00829 -0.00565 0.07289 D36 1.78208 0.00074 0.00139 0.01230 0.01373 1.79581 D37 -1.17558 -0.00007 -0.00064 -0.01448 -0.01510 -1.19068 D38 0.93355 0.00017 -0.00068 -0.01529 -0.01599 0.91756 D39 3.06821 -0.00005 -0.00211 -0.01096 -0.01307 3.05514 D40 -1.91763 0.00037 0.00746 0.02434 0.03180 -1.88583 Item Value Threshold Converged? Maximum Force 0.004439 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.039957 0.001800 NO RMS Displacement 0.011188 0.001200 NO Predicted change in Energy=-1.119509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453792 0.684517 0.170266 2 6 0 -4.195149 -0.348999 -1.266979 3 6 0 -4.654797 1.018888 -1.631776 4 6 0 -2.858790 1.999044 -0.224150 5 1 0 -4.532771 -2.457175 -1.336786 6 1 0 -1.669275 0.586590 0.923466 7 6 0 -4.858962 -1.464472 -1.607960 8 6 0 -5.830429 1.275204 -2.223062 9 1 0 -2.359561 2.858699 0.213093 10 1 0 -6.156356 2.270380 -2.490357 11 1 0 -6.551162 0.511296 -2.477861 12 1 0 -5.779615 -1.463595 -2.171722 13 6 0 -3.735406 2.128086 -1.271362 14 1 0 -3.916657 3.091519 -1.752406 15 6 0 -2.940944 -0.413759 -0.490445 16 1 0 -2.569829 -1.413368 -0.253204 17 8 0 -2.433217 1.481467 -2.696189 18 16 0 -1.763513 0.212759 -2.485723 19 8 0 -0.404723 -0.068314 -2.161398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.483174 0.000000 3 C 2.864190 1.488445 0.000000 4 C 1.430933 2.895972 2.483498 0.000000 5 H 4.057535 2.136180 3.490690 4.888564 0.000000 6 H 1.091955 3.471803 3.953415 2.174166 4.751090 7 C 3.683081 1.342086 2.491852 4.232205 1.079534 8 C 4.180743 2.495250 1.340681 3.653797 4.049697 9 H 2.176644 3.981121 3.472255 1.086009 5.948401 10 H 4.827304 3.493442 2.134964 4.010394 5.129964 11 H 4.881703 2.785164 2.137687 4.574518 3.766665 12 H 4.600043 2.138088 2.778395 4.930936 1.799705 13 C 2.409299 2.519392 1.485092 1.371773 4.654534 14 H 3.410323 3.485737 2.203452 2.155957 5.598244 15 C 1.371155 1.476559 2.508467 2.428843 2.725024 16 H 2.143341 2.191411 3.487610 3.424748 2.473222 17 O 2.975250 2.915073 2.506466 2.561245 4.665726 18 S 2.784478 2.777366 3.120672 3.083044 4.014647 19 O 3.194072 3.904625 4.418783 3.748246 4.840188 6 7 8 9 10 6 H 0.000000 7 C 4.559504 0.000000 8 C 5.262132 2.971182 0.000000 9 H 2.478630 5.315359 4.526503 0.000000 10 H 5.884151 4.051046 1.080764 4.697915 0.000000 11 H 5.950421 2.742977 1.080710 5.506455 1.802888 12 H 5.538804 1.079551 2.739752 6.005526 3.766435 13 C 3.385614 3.779173 2.454030 2.151825 2.714258 14 H 4.299499 4.654659 2.680119 2.518320 2.497016 15 C 2.148717 2.455938 3.768777 3.397345 4.641457 16 H 2.489052 2.660471 4.662646 4.302580 5.606962 17 O 3.806089 3.968253 3.436196 3.219645 3.811367 18 S 3.430918 3.628412 4.211601 3.826209 4.850865 19 O 3.397701 4.700616 5.589913 4.245822 6.217635 11 12 13 14 15 11 H 0.000000 12 H 2.142241 0.000000 13 C 3.463832 4.229612 0.000000 14 H 3.758251 4.939180 1.091997 0.000000 15 C 4.223650 3.462211 2.775243 3.851173 0.000000 16 H 4.950196 3.739781 3.864856 4.935135 1.092350 17 O 4.236315 4.488523 2.035668 2.384028 2.952113 18 S 4.796954 4.363237 3.005247 3.668929 2.400000 19 O 6.181813 5.553052 4.087761 4.741888 3.056768 16 17 18 19 16 H 0.000000 17 O 3.790370 0.000000 18 S 2.877251 1.449972 0.000000 19 O 3.184031 2.608181 1.424956 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 -0.550383 -0.434238 1.740567 2 6 0 1.048280 0.907174 0.394816 3 6 0 1.565077 -0.360744 -0.188944 4 6 0 -0.092732 -1.648710 1.137922 5 1 0 1.260247 3.020559 0.622716 6 1 0 -1.297170 -0.497498 2.534717 7 6 0 1.627585 2.100862 0.193048 8 6 0 2.719626 -0.452055 -0.864301 9 1 0 -0.517399 -2.593143 1.465214 10 1 0 3.087053 -1.374774 -1.290491 11 1 0 3.380498 0.385711 -1.035560 12 1 0 2.514807 2.241273 -0.405744 13 6 0 0.731687 -1.567579 0.044527 14 1 0 0.941466 -2.437315 -0.581580 15 6 0 -0.163561 0.777415 1.228381 16 1 0 -0.577922 1.705947 1.627582 17 8 0 -0.680852 -0.806737 -1.208388 18 16 0 -1.409744 0.372058 -0.782269 19 8 0 -2.762793 0.514683 -0.358692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5284377 0.9354917 0.8580498 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 346.8626046427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003860 -0.000506 0.001125 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.502579452103E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-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 -0.000200891 0.001339082 0.000506198 2 6 0.000234862 0.000369571 -0.000956636 3 6 -0.000007166 -0.000456734 0.000254786 4 6 0.000198494 -0.000784284 0.000159001 5 1 -0.000041248 0.000095645 -0.000035018 6 1 0.000029674 -0.000084840 -0.000167305 7 6 -0.000037426 0.000173490 0.000206806 8 6 -0.000017321 -0.000011754 0.000105158 9 1 -0.000161873 0.000078657 -0.000144941 10 1 -0.000014795 -0.000025475 -0.000068365 11 1 0.000025255 -0.000007021 -0.000044403 12 1 -0.000041148 -0.000005403 0.000102744 13 6 -0.005770381 0.003418271 0.005731080 14 1 -0.000155900 0.000001537 0.000800837 15 6 -0.002813834 -0.001977282 0.004292828 16 1 0.000333102 0.000314940 -0.000345276 17 8 0.005544751 -0.002901023 -0.006356358 18 16 0.003162646 0.000648567 -0.003890295 19 8 -0.000266801 -0.000185943 -0.000150841 ------------------------------------------------------------------- Cartesian Forces: Max 0.006356358 RMS 0.001958719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009474524 RMS 0.001163844 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 7 6 8 9 10 DE= -1.21D-04 DEPred=-1.12D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 8.23D-02 DXNew= 6.0000D-01 2.4688D-01 Trust test= 1.08D+00 RLast= 8.23D-02 DXMaxT set to 3.57D-01 ITU= 1 1 0 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00692 0.00829 0.01070 0.01240 0.01411 Eigenvalues --- 0.01649 0.01735 0.02158 0.02586 0.02938 Eigenvalues --- 0.02945 0.03011 0.03040 0.03145 0.05080 Eigenvalues --- 0.08227 0.12200 0.15172 0.15549 0.15822 Eigenvalues --- 0.15993 0.16000 0.16000 0.16003 0.19031 Eigenvalues --- 0.20327 0.21214 0.22538 0.24873 0.24948 Eigenvalues --- 0.25179 0.29274 0.30712 0.32466 0.32845 Eigenvalues --- 0.33137 0.34148 0.35508 0.35807 0.35823 Eigenvalues --- 0.35907 0.35972 0.36019 0.42844 0.49302 Eigenvalues --- 0.58052 0.58824 0.65682 0.900141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.15751961D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09292 -0.09292 Iteration 1 RMS(Cart)= 0.01012097 RMS(Int)= 0.00006279 Iteration 2 RMS(Cart)= 0.00006954 RMS(Int)= 0.00001442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001442 Iteration 1 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70407 -0.00095 0.00008 -0.00038 -0.00030 2.70377 R2 2.06350 -0.00009 -0.00010 -0.00084 -0.00094 2.06255 R3 2.59111 0.00050 0.00001 0.00076 0.00077 2.59187 R4 2.81275 -0.00058 -0.00006 -0.00127 -0.00133 2.81143 R5 2.53618 -0.00023 0.00002 -0.00049 -0.00048 2.53570 R6 2.79029 0.00015 0.00043 0.00054 0.00097 2.79126 R7 2.53352 0.00000 0.00007 -0.00007 0.00001 2.53353 R8 2.80642 -0.00007 0.00039 -0.00036 0.00002 2.80644 R9 2.05226 -0.00007 -0.00005 -0.00062 -0.00067 2.05160 R10 2.59228 -0.00022 0.00024 -0.00230 -0.00207 2.59021 R11 2.04002 -0.00011 0.00000 -0.00032 -0.00033 2.03970 R12 2.04006 -0.00002 0.00004 0.00013 0.00018 2.04023 R13 2.04235 0.00000 0.00005 0.00021 0.00026 2.04260 R14 2.04225 0.00000 -0.00004 -0.00026 -0.00030 2.04195 R15 2.06358 -0.00033 0.00006 -0.00107 -0.00101 2.06257 R16 3.84685 0.00947 0.00000 0.00000 0.00000 3.84685 R17 2.06424 -0.00025 0.00011 -0.00031 -0.00021 2.06404 R18 4.53534 0.00489 0.00000 0.00000 0.00000 4.53534 R19 2.74005 0.00095 0.00055 0.00173 0.00228 2.74233 R20 2.69278 -0.00025 -0.00035 -0.00230 -0.00265 2.69013 A1 2.06673 0.00019 -0.00005 -0.00016 -0.00022 2.06651 A2 2.09723 -0.00021 -0.00019 -0.00089 -0.00107 2.09616 A3 2.11274 -0.00001 0.00033 0.00059 0.00091 2.11364 A4 2.15175 -0.00016 0.00009 0.00025 0.00032 2.15206 A5 2.01696 0.00005 -0.00001 0.00035 0.00034 2.01730 A6 2.11448 0.00011 -0.00007 -0.00061 -0.00071 2.11377 A7 2.15866 0.00000 -0.00015 -0.00065 -0.00081 2.15785 A8 2.02165 -0.00022 -0.00003 0.00011 0.00008 2.02173 A9 2.10262 0.00022 0.00019 0.00063 0.00080 2.10343 A10 2.07841 0.00012 -0.00030 -0.00057 -0.00087 2.07755 A11 2.06884 0.00014 0.00009 0.00153 0.00163 2.07047 A12 2.12546 -0.00027 0.00030 -0.00080 -0.00050 2.12495 A13 2.15439 0.00001 0.00009 0.00042 0.00051 2.15489 A14 2.15774 0.00001 -0.00005 -0.00021 -0.00026 2.15748 A15 1.97100 -0.00002 -0.00004 -0.00025 -0.00030 1.97071 A16 2.15264 0.00007 -0.00001 0.00025 0.00024 2.15288 A17 2.15753 -0.00004 0.00007 0.00009 0.00017 2.15770 A18 1.97300 -0.00003 -0.00006 -0.00034 -0.00040 1.97260 A19 2.10671 0.00024 -0.00004 -0.00005 -0.00011 2.10660 A20 2.03677 0.00020 -0.00021 -0.00011 -0.00034 2.03643 A21 1.55970 -0.00067 -0.00026 -0.00433 -0.00459 1.55511 A22 2.12393 -0.00046 0.00005 -0.00156 -0.00154 2.12239 A23 1.66661 0.00009 -0.00035 -0.00169 -0.00204 1.66456 A24 1.64897 0.00071 0.00169 0.01517 0.01687 1.66584 A25 2.11773 -0.00002 -0.00017 -0.00016 -0.00036 2.11737 A26 2.10322 -0.00012 -0.00007 0.00257 0.00243 2.10565 A27 2.02966 0.00020 -0.00025 0.00277 0.00244 2.03210 A28 2.06212 0.00031 0.00134 0.00937 0.01068 2.07280 A29 2.27320 0.00064 0.00075 0.00608 0.00682 2.28003 D1 0.02888 -0.00001 0.00046 -0.00267 -0.00221 0.02667 D2 3.01824 -0.00012 0.00120 -0.00154 -0.00034 3.01790 D3 -2.99183 0.00029 -0.00044 0.00164 0.00121 -2.99062 D4 -0.00247 0.00018 0.00030 0.00277 0.00307 0.00060 D5 -0.37572 -0.00010 -0.00143 0.00061 -0.00082 -0.37654 D6 3.04736 -0.00036 0.00079 -0.02175 -0.02097 3.02640 D7 2.88999 0.00020 -0.00232 0.00509 0.00277 2.89276 D8 0.02989 -0.00007 -0.00010 -0.01728 -0.01738 0.01251 D9 0.11219 -0.00015 -0.00073 -0.01168 -0.01241 0.09977 D10 -3.05361 -0.00006 -0.00087 -0.00733 -0.00820 -3.06181 D11 -3.02834 0.00000 -0.00153 -0.00081 -0.00234 -3.03068 D12 0.08905 0.00009 -0.00166 0.00354 0.00188 0.09093 D13 -3.13123 0.00008 -0.00022 0.00676 0.00653 -3.12470 D14 -0.00211 -0.00001 -0.00032 0.00286 0.00254 0.00044 D15 0.00924 -0.00008 0.00061 -0.00470 -0.00409 0.00515 D16 3.13836 -0.00017 0.00052 -0.00859 -0.00807 3.13029 D17 0.31455 -0.00005 0.00212 -0.00373 -0.00161 0.31295 D18 -3.09727 0.00016 0.00002 0.01773 0.01775 -3.07951 D19 -2.82600 0.00010 0.00135 0.00688 0.00823 -2.81777 D20 0.04537 0.00030 -0.00076 0.02834 0.02759 0.07296 D21 -3.13566 0.00010 -0.00075 0.00088 0.00013 -3.13553 D22 0.01058 0.00000 -0.00041 -0.00125 -0.00166 0.00893 D23 0.03121 0.00000 -0.00061 -0.00365 -0.00426 0.02694 D24 -3.10573 -0.00009 -0.00027 -0.00578 -0.00605 -3.11178 D25 -0.46016 -0.00010 0.00071 -0.00045 0.00026 -0.45990 D26 2.86823 0.00008 0.00191 0.00981 0.01171 2.87995 D27 1.21551 -0.00038 0.00015 -0.00499 -0.00486 1.21065 D28 2.65806 -0.00002 0.00058 0.00373 0.00431 2.66238 D29 -0.29673 0.00016 0.00178 0.01399 0.01576 -0.28096 D30 -1.94945 -0.00029 0.00002 -0.00082 -0.00080 -1.95026 D31 0.42568 -0.00001 0.00006 -0.00275 -0.00269 0.42299 D32 -2.91216 -0.00012 -0.00123 -0.01336 -0.01458 -2.92674 D33 -1.18924 0.00069 0.00057 0.00333 0.00391 -1.18533 D34 -2.87245 -0.00009 0.00076 -0.00156 -0.00080 -2.87325 D35 0.07289 -0.00020 -0.00052 -0.01216 -0.01268 0.06021 D36 1.79581 0.00061 0.00128 0.00452 0.00580 1.80162 D37 -1.19068 0.00016 -0.00140 0.00742 0.00601 -1.18466 D38 0.91756 0.00034 -0.00149 0.00684 0.00535 0.92292 D39 3.05514 0.00000 -0.00121 0.00748 0.00628 3.06143 D40 -1.88583 -0.00020 0.00295 -0.01734 -0.01438 -1.90021 Item Value Threshold Converged? Maximum Force 0.000922 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.043099 0.001800 NO RMS Displacement 0.010103 0.001200 NO Predicted change in Energy=-3.939345D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.456566 0.687694 0.175311 2 6 0 -4.192254 -0.346485 -1.269243 3 6 0 -4.653822 1.020613 -1.631698 4 6 0 -2.862402 2.001390 -0.220432 5 1 0 -4.533285 -2.454276 -1.330948 6 1 0 -1.672919 0.591362 0.928900 7 6 0 -4.857750 -1.462106 -1.605434 8 6 0 -5.827269 1.274377 -2.228406 9 1 0 -2.365349 2.861024 0.218453 10 1 0 -6.155691 2.269166 -2.494639 11 1 0 -6.543163 0.508676 -2.490685 12 1 0 -5.780702 -1.461623 -2.165608 13 6 0 -3.737208 2.130941 -1.267663 14 1 0 -3.926839 3.097270 -1.738344 15 6 0 -2.939982 -0.410816 -0.488588 16 1 0 -2.556281 -1.409026 -0.266459 17 8 0 -2.433079 1.477121 -2.687420 18 16 0 -1.764505 0.204583 -2.488472 19 8 0 -0.405880 -0.091121 -2.183179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.483722 0.000000 3 C 2.864272 1.487742 0.000000 4 C 1.430774 2.895001 2.482496 0.000000 5 H 4.056298 2.136093 3.489962 4.886518 0.000000 6 H 1.091456 3.472526 3.953062 2.173479 4.750213 7 C 3.682171 1.341834 2.491218 4.230302 1.079362 8 C 4.181351 2.494086 1.340684 3.653895 4.047553 9 H 2.175671 3.979816 3.470920 1.085657 5.945839 10 H 4.828376 3.492608 2.135219 4.011169 5.128087 11 H 4.882608 2.783881 2.137649 4.574959 3.763467 12 H 4.598842 2.137795 2.777843 4.928757 1.799462 13 C 2.409395 2.518871 1.485103 1.370680 4.654241 14 H 3.410255 3.485678 2.202813 2.153610 5.599412 15 C 1.371560 1.477073 2.508573 2.428305 2.724686 16 H 2.145073 2.193393 3.488080 3.424437 2.476737 17 O 2.969676 2.903698 2.500930 2.558360 4.659052 18 S 2.794295 2.772032 3.122198 3.094818 4.009431 19 O 3.220923 3.903475 4.425506 3.776967 4.831798 6 7 8 9 10 6 H 0.000000 7 C 4.558808 0.000000 8 C 5.262482 2.969243 0.000000 9 H 2.477006 5.313011 4.526528 0.000000 10 H 5.884801 4.049410 1.080900 4.698708 0.000000 11 H 5.951443 2.740122 1.080552 5.507004 1.802630 12 H 5.537563 1.079645 2.737117 6.002804 3.763996 13 C 3.384743 3.778848 2.454604 2.150247 2.715444 14 H 4.298129 4.655338 2.678570 2.514581 2.495100 15 C 2.149205 2.455685 3.768723 3.396329 4.641910 16 H 2.492141 2.663162 4.663609 4.301735 5.607997 17 O 3.800023 3.960906 3.431082 3.219297 3.810819 18 S 3.440409 3.622951 4.209293 3.839940 4.852325 19 O 3.428733 4.693883 5.590894 4.280481 6.223206 11 12 13 14 15 11 H 0.000000 12 H 2.137546 0.000000 13 C 3.464233 4.229502 0.000000 14 H 3.756593 4.939926 1.091463 0.000000 15 C 4.223360 3.462120 2.775439 3.852590 0.000000 16 H 4.951766 3.742515 3.863725 4.934732 1.092241 17 O 4.227219 4.484984 2.035668 2.399364 2.942129 18 S 4.788325 4.360083 3.015425 3.688634 2.400000 19 O 6.174185 5.546827 4.107734 4.770836 3.065212 16 17 18 19 16 H 0.000000 17 O 3.769094 0.000000 18 S 2.857968 1.451181 0.000000 19 O 3.167793 2.612122 1.423554 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 -0.538515 -0.475041 1.739193 2 6 0 1.038101 0.905002 0.405536 3 6 0 1.567014 -0.347518 -0.198470 4 6 0 -0.070580 -1.673801 1.113794 5 1 0 1.235100 3.014683 0.676330 6 1 0 -1.281617 -0.560153 2.534072 7 6 0 1.607815 2.106726 0.227197 8 6 0 2.717926 -0.413529 -0.882925 9 1 0 -0.483422 -2.627587 1.427654 10 1 0 3.095236 -1.325097 -1.324542 11 1 0 3.365239 0.435688 -1.048483 12 1 0 2.494612 2.265391 -0.367823 13 6 0 0.748429 -1.567260 0.019886 14 1 0 0.973708 -2.428232 -0.611990 15 6 0 -0.168120 0.749066 1.243665 16 1 0 -0.603287 1.666983 1.644972 17 8 0 -0.676431 -0.792364 -1.210258 18 16 0 -1.414822 0.377999 -0.773274 19 8 0 -2.769924 0.518424 -0.360374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5249823 0.9353664 0.8574809 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 346.8204916926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.008733 -0.000905 -0.003620 Ang= -1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.500721684244E-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 -0.000152992 0.000430708 -0.000304900 2 6 0.000257718 0.000049051 0.000462326 3 6 0.000022922 -0.000202096 -0.000401311 4 6 0.000658899 -0.000764628 0.001170296 5 1 0.000068378 0.000019600 -0.000105194 6 1 0.000094513 -0.000197236 -0.000001866 7 6 -0.000317314 -0.000066980 0.000159166 8 6 -0.000040858 0.000223468 -0.000002429 9 1 -0.000015015 0.000289346 -0.000009301 10 1 0.000025623 -0.000087420 -0.000022227 11 1 -0.000064521 -0.000052686 0.000037269 12 1 0.000050808 -0.000029386 -0.000030365 13 6 -0.006985087 0.003285423 0.005804208 14 1 0.000222056 0.000022375 0.000115713 15 6 -0.001762074 -0.001617628 0.003269446 16 1 -0.000331427 0.000291494 0.000442365 17 8 0.006583576 -0.003843420 -0.006699076 18 16 0.001259582 0.002419746 -0.004106711 19 8 0.000425212 -0.000169729 0.000222592 ------------------------------------------------------------------- Cartesian Forces: Max 0.006985087 RMS 0.002057185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009304797 RMS 0.001136044 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 7 6 8 9 10 11 DE= -1.86D-05 DEPred=-3.94D-05 R= 4.72D-01 Trust test= 4.72D-01 RLast= 6.34D-02 DXMaxT set to 3.57D-01 ITU= 0 1 1 0 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00617 0.00853 0.01077 0.01296 0.01417 Eigenvalues --- 0.01650 0.01971 0.02144 0.02595 0.02939 Eigenvalues --- 0.02978 0.02991 0.03029 0.03142 0.05240 Eigenvalues --- 0.08602 0.11954 0.15035 0.15585 0.15819 Eigenvalues --- 0.15992 0.16000 0.16002 0.16004 0.18962 Eigenvalues --- 0.20325 0.21253 0.23352 0.24672 0.24917 Eigenvalues --- 0.25247 0.29427 0.30796 0.32624 0.32886 Eigenvalues --- 0.33276 0.34237 0.35499 0.35809 0.35835 Eigenvalues --- 0.35911 0.35992 0.36014 0.43978 0.50650 Eigenvalues --- 0.58095 0.58799 0.65042 0.903461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.33237492D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64178 0.44611 -0.08788 Iteration 1 RMS(Cart)= 0.00434554 RMS(Int)= 0.00001279 Iteration 2 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70377 -0.00029 0.00018 -0.00087 -0.00068 2.70309 R2 2.06255 0.00008 0.00024 -0.00003 0.00022 2.06277 R3 2.59187 -0.00003 -0.00027 0.00075 0.00048 2.59235 R4 2.81143 0.00024 0.00042 -0.00024 0.00017 2.81160 R5 2.53570 0.00016 0.00019 -0.00004 0.00015 2.53584 R6 2.79126 -0.00003 0.00006 0.00014 0.00020 2.79146 R7 2.53353 0.00008 0.00007 0.00006 0.00013 2.53366 R8 2.80644 0.00016 0.00036 0.00030 0.00066 2.80710 R9 2.05160 0.00022 0.00019 0.00025 0.00044 2.05204 R10 2.59021 0.00110 0.00097 0.00168 0.00265 2.59286 R11 2.03970 -0.00002 0.00011 -0.00020 -0.00008 2.03961 R12 2.04023 -0.00003 -0.00002 -0.00005 -0.00008 2.04016 R13 2.04260 -0.00008 -0.00005 -0.00012 -0.00016 2.04244 R14 2.04195 0.00007 0.00007 0.00009 0.00015 2.04210 R15 2.06257 -0.00007 0.00042 -0.00061 -0.00019 2.06238 R16 3.84685 0.00930 0.00000 0.00000 0.00000 3.84685 R17 2.06404 -0.00029 0.00017 -0.00083 -0.00065 2.06338 R18 4.53534 0.00478 0.00000 0.00000 0.00000 4.53534 R19 2.74233 -0.00119 -0.00030 -0.00126 -0.00155 2.74078 R20 2.69013 0.00049 0.00062 -0.00006 0.00056 2.69069 A1 2.06651 0.00013 0.00003 0.00081 0.00084 2.06736 A2 2.09616 0.00017 0.00020 0.00008 0.00028 2.09644 A3 2.11364 -0.00029 -0.00001 -0.00098 -0.00099 2.11266 A4 2.15206 -0.00016 -0.00003 -0.00070 -0.00071 2.15135 A5 2.01730 0.00018 -0.00013 0.00075 0.00061 2.01791 A6 2.11377 -0.00002 0.00019 -0.00011 0.00009 2.11386 A7 2.15785 0.00010 0.00014 -0.00011 0.00004 2.15789 A8 2.02173 -0.00009 -0.00006 0.00000 -0.00007 2.02166 A9 2.10343 -0.00001 -0.00011 0.00006 -0.00005 2.10337 A10 2.07755 0.00021 0.00003 0.00089 0.00092 2.07847 A11 2.07047 -0.00005 -0.00050 0.00033 -0.00016 2.07031 A12 2.12495 -0.00017 0.00047 -0.00154 -0.00108 2.12387 A13 2.15489 -0.00003 -0.00010 -0.00006 -0.00016 2.15474 A14 2.15748 0.00005 0.00005 0.00017 0.00022 2.15770 A15 1.97071 -0.00001 0.00007 -0.00010 -0.00003 1.97068 A16 2.15288 0.00003 -0.00010 0.00031 0.00021 2.15309 A17 2.15770 -0.00003 0.00001 -0.00019 -0.00018 2.15753 A18 1.97260 -0.00001 0.00009 -0.00012 -0.00004 1.97256 A19 2.10660 -0.00018 0.00000 -0.00018 -0.00018 2.10642 A20 2.03643 0.00028 -0.00008 0.00146 0.00139 2.03782 A21 1.55511 0.00008 0.00140 -0.00101 0.00039 1.55550 A22 2.12239 -0.00009 0.00060 -0.00183 -0.00122 2.12116 A23 1.66456 -0.00016 0.00040 -0.00021 0.00019 1.66475 A24 1.66584 0.00004 -0.00444 0.00404 -0.00041 1.66543 A25 2.11737 -0.00003 -0.00003 -0.00061 -0.00066 2.11671 A26 2.10565 -0.00019 -0.00094 -0.00135 -0.00229 2.10336 A27 2.03210 0.00014 -0.00111 0.00061 -0.00052 2.03159 A28 2.07280 -0.00104 -0.00256 0.00119 -0.00137 2.07143 A29 2.28003 0.00020 -0.00174 0.00216 0.00043 2.28045 D1 0.02667 0.00006 0.00122 -0.00103 0.00019 0.02687 D2 3.01790 -0.00003 0.00125 -0.00350 -0.00225 3.01565 D3 -2.99062 -0.00002 -0.00085 -0.00015 -0.00099 -2.99162 D4 0.00060 -0.00011 -0.00082 -0.00262 -0.00343 -0.00283 D5 -0.37654 0.00002 -0.00106 0.00060 -0.00045 -0.37699 D6 3.02640 0.00033 0.00826 0.00670 0.01495 3.04135 D7 2.89276 -0.00010 -0.00319 0.00138 -0.00181 2.89095 D8 0.01251 0.00022 0.00613 0.00747 0.01360 0.02611 D9 0.09977 -0.00003 0.00375 -0.00801 -0.00426 0.09552 D10 -3.06181 -0.00014 0.00212 -0.01080 -0.00868 -3.07049 D11 -3.03068 -0.00004 -0.00061 -0.00250 -0.00311 -3.03379 D12 0.09093 -0.00015 -0.00224 -0.00529 -0.00754 0.08339 D13 -3.12470 -0.00011 -0.00255 0.00087 -0.00168 -3.12638 D14 0.00044 0.00004 -0.00121 0.00224 0.00103 0.00146 D15 0.00515 -0.00010 0.00204 -0.00492 -0.00288 0.00227 D16 3.13029 0.00005 0.00338 -0.00355 -0.00017 3.13012 D17 0.31295 0.00015 0.00258 0.00356 0.00615 0.31909 D18 -3.07951 -0.00020 -0.00634 -0.00256 -0.00891 -3.08842 D19 -2.81777 0.00014 -0.00167 0.00894 0.00727 -2.81050 D20 0.07296 -0.00021 -0.01060 0.00282 -0.00779 0.06517 D21 -3.13553 -0.00003 -0.00076 -0.00025 -0.00101 -3.13654 D22 0.00893 -0.00001 0.00021 -0.00154 -0.00133 0.00760 D23 0.02694 0.00009 0.00095 0.00266 0.00361 0.03056 D24 -3.11178 0.00011 0.00191 0.00138 0.00329 -3.10849 D25 -0.45990 0.00015 0.00058 0.00365 0.00423 -0.45567 D26 2.87995 0.00010 -0.00239 0.00685 0.00446 2.88441 D27 1.21065 0.00000 0.00188 0.00279 0.00467 1.21532 D28 2.66238 0.00004 -0.00099 0.00095 -0.00004 2.66233 D29 -0.28096 -0.00001 -0.00397 0.00415 0.00019 -0.28078 D30 -1.95026 -0.00011 0.00031 0.00009 0.00040 -1.94986 D31 0.42299 0.00004 0.00102 0.00055 0.00157 0.42456 D32 -2.92674 0.00014 0.00406 -0.00242 0.00164 -2.92510 D33 -1.18533 0.00006 -0.00086 0.00189 0.00103 -1.18431 D34 -2.87325 -0.00001 0.00100 -0.00176 -0.00075 -2.87400 D35 0.06021 0.00008 0.00405 -0.00473 -0.00069 0.05952 D36 1.80162 0.00001 -0.00087 -0.00043 -0.00130 1.80032 D37 -1.18466 0.00020 -0.00348 0.00554 0.00206 -1.18260 D38 0.92292 0.00003 -0.00332 0.00525 0.00192 0.92484 D39 3.06143 -0.00008 -0.00340 0.00404 0.00064 3.06207 D40 -1.90021 0.00025 0.00795 -0.00658 0.00136 -1.89885 Item Value Threshold Converged? Maximum Force 0.001209 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.013658 0.001800 NO RMS Displacement 0.004346 0.001200 NO Predicted change in Energy=-1.516151D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454269 0.685831 0.172878 2 6 0 -4.191630 -0.347216 -1.270222 3 6 0 -4.652428 1.019632 -1.634974 4 6 0 -2.862785 1.999618 -0.218483 5 1 0 -4.536688 -2.454448 -1.326374 6 1 0 -1.669741 0.587776 0.925494 7 6 0 -4.860920 -1.462283 -1.600982 8 6 0 -5.825751 1.273152 -2.232186 9 1 0 -2.367273 2.859651 0.221937 10 1 0 -6.154119 2.267626 -2.499308 11 1 0 -6.541517 0.507151 -2.494273 12 1 0 -5.785502 -1.461486 -2.158381 13 6 0 -3.737595 2.130716 -1.267352 14 1 0 -3.927152 3.098434 -1.734968 15 6 0 -2.937223 -0.412092 -0.492851 16 1 0 -2.559902 -1.410479 -0.262443 17 8 0 -2.431050 1.483307 -2.687825 18 16 0 -1.763571 0.210722 -2.491512 19 8 0 -0.405832 -0.086846 -2.182728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.483576 0.000000 3 C 2.865599 1.487835 0.000000 4 C 1.430415 2.894756 2.483875 0.000000 5 H 4.055315 2.136035 3.489680 4.885496 0.000000 6 H 1.091571 3.472075 3.954607 2.173784 4.748202 7 C 3.681432 1.341911 2.490889 4.229492 1.079318 8 C 4.182843 2.494257 1.340755 3.655396 4.046873 9 H 2.176114 3.979801 3.472135 1.085891 5.945021 10 H 4.830275 3.492766 2.135331 4.013336 5.127362 11 H 4.883771 2.783920 2.137683 4.575997 3.762233 12 H 4.598136 2.137954 2.777366 4.927952 1.799373 13 C 2.410163 2.519187 1.485453 1.372081 4.654650 14 H 3.410267 3.486895 2.203960 2.154066 5.601159 15 C 1.371814 1.477178 2.509225 2.428408 2.724751 16 H 2.143637 2.192872 3.488259 3.423804 2.475783 17 O 2.969871 2.908617 2.501602 2.559418 4.668316 18 S 2.793164 2.774584 3.119854 3.094362 4.018813 19 O 3.215898 3.902913 4.422432 3.774680 4.837649 6 7 8 9 10 6 H 0.000000 7 C 4.557351 0.000000 8 C 5.264324 2.968489 0.000000 9 H 2.478500 5.312290 4.527778 0.000000 10 H 5.887343 4.048652 1.080814 4.700624 0.000000 11 H 5.952773 2.738804 1.080633 5.507846 1.802603 12 H 5.536176 1.079604 2.735930 6.001868 3.762763 13 C 3.386039 3.779261 2.454937 2.151072 2.715888 14 H 4.298531 4.657254 2.680216 2.513905 2.496765 15 C 2.148941 2.455904 3.769474 3.397068 4.642756 16 H 2.489298 2.662528 4.663426 4.301830 5.608068 17 O 3.799690 3.970138 3.431584 3.219488 3.809454 18 S 3.439026 3.631192 4.206817 3.839803 4.848487 19 O 3.422517 4.698730 5.588163 4.279195 6.219852 11 12 13 14 15 11 H 0.000000 12 H 2.135395 0.000000 13 C 3.464574 4.229866 0.000000 14 H 3.758483 4.942227 1.091363 0.000000 15 C 4.223936 3.462356 2.776026 3.853130 0.000000 16 H 4.950922 3.741881 3.864825 4.936396 1.091896 17 O 4.229217 4.494937 2.035668 2.398936 2.943919 18 S 4.787133 4.368430 3.013588 3.686776 2.400000 19 O 6.172238 5.552574 4.105623 4.769297 3.060948 16 17 18 19 16 H 0.000000 17 O 3.777973 0.000000 18 S 2.869004 1.450358 0.000000 19 O 3.174825 2.611898 1.423851 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 -0.541343 -0.458008 1.741776 2 6 0 1.041234 0.906258 0.399249 3 6 0 1.564629 -0.351612 -0.198642 4 6 0 -0.074902 -1.663180 1.128522 5 1 0 1.250000 3.015916 0.660794 6 1 0 -1.285410 -0.533360 2.536894 7 6 0 1.619135 2.103652 0.217579 8 6 0 2.714824 -0.425938 -0.883586 9 1 0 -0.489237 -2.613900 1.450421 10 1 0 3.088660 -1.341343 -1.319981 11 1 0 3.364850 0.420151 -1.054958 12 1 0 2.508007 2.254581 -0.376284 13 6 0 0.743973 -1.568180 0.031697 14 1 0 0.966182 -2.436051 -0.591599 15 6 0 -0.167486 0.761085 1.235893 16 1 0 -0.592474 1.682554 1.639026 17 8 0 -0.680819 -0.803133 -1.204674 18 16 0 -1.414033 0.373247 -0.777984 19 8 0 -2.767484 0.522514 -0.361762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5244588 0.9348818 0.8576019 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 346.7941800371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003799 -0.000107 0.001377 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.499311580222E-02 A.U. after 13 cycles NFock= 12 Conv=0.77D-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 -0.000248514 0.000437530 -0.000325072 2 6 0.000302432 0.000073500 0.000210938 3 6 0.000089027 0.000082254 0.000068747 4 6 0.000095733 -0.000513011 -0.000117163 5 1 0.000034990 -0.000003758 -0.000036708 6 1 0.000053648 -0.000113711 -0.000007903 7 6 -0.000104154 -0.000030884 0.000029825 8 6 0.000090719 0.000162503 -0.000034989 9 1 -0.000128007 0.000140213 -0.000018140 10 1 0.000027086 -0.000048671 -0.000016116 11 1 -0.000026037 -0.000035135 0.000002268 12 1 0.000017038 -0.000015098 0.000005772 13 6 -0.006127687 0.002855020 0.006659001 14 1 0.000126877 -0.000035750 0.000101717 15 6 -0.002474685 -0.001324599 0.003897628 16 1 0.000093439 0.000127555 -0.000113353 17 8 0.006103506 -0.003175392 -0.006634587 18 16 0.001833126 0.001514408 -0.003765590 19 8 0.000241464 -0.000096973 0.000093726 ------------------------------------------------------------------- Cartesian Forces: Max 0.006659001 RMS 0.001988371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009250522 RMS 0.001103121 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 7 6 8 9 10 11 12 DE= -1.41D-05 DEPred=-1.52D-05 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 6.0000D-01 9.3264D-02 Trust test= 9.30D-01 RLast= 3.11D-02 DXMaxT set to 3.57D-01 ITU= 1 0 1 1 0 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00552 0.00876 0.01100 0.01410 0.01646 Eigenvalues --- 0.01673 0.01879 0.02601 0.02631 0.02888 Eigenvalues --- 0.02954 0.02995 0.03043 0.03187 0.05240 Eigenvalues --- 0.09130 0.11427 0.14579 0.15567 0.15817 Eigenvalues --- 0.15989 0.16000 0.16001 0.16003 0.18863 Eigenvalues --- 0.20339 0.20975 0.22861 0.24552 0.24920 Eigenvalues --- 0.25293 0.29527 0.30702 0.32517 0.32884 Eigenvalues --- 0.33116 0.34462 0.35529 0.35802 0.35824 Eigenvalues --- 0.35909 0.35980 0.36017 0.44092 0.48952 Eigenvalues --- 0.58122 0.58794 0.69163 0.903591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-5.08182837D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89819 0.04896 0.04745 0.00541 Iteration 1 RMS(Cart)= 0.00361296 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70309 -0.00041 0.00008 -0.00087 -0.00079 2.70230 R2 2.06277 0.00004 0.00003 0.00012 0.00016 2.06293 R3 2.59235 -0.00013 -0.00009 0.00000 -0.00009 2.59226 R4 2.81160 0.00002 0.00006 0.00014 0.00019 2.81179 R5 2.53584 0.00007 0.00001 0.00015 0.00016 2.53600 R6 2.79146 -0.00029 -0.00010 -0.00038 -0.00047 2.79099 R7 2.53366 -0.00004 -0.00002 0.00004 0.00002 2.53368 R8 2.80710 -0.00025 -0.00009 -0.00013 -0.00022 2.80688 R9 2.05204 0.00005 -0.00001 0.00025 0.00025 2.05228 R10 2.59286 -0.00033 -0.00017 0.00045 0.00028 2.59314 R11 2.03961 0.00000 0.00003 -0.00004 -0.00002 2.03960 R12 2.04016 -0.00002 0.00000 -0.00005 -0.00006 2.04010 R13 2.04244 -0.00005 0.00000 -0.00015 -0.00015 2.04229 R14 2.04210 0.00004 0.00000 0.00014 0.00014 2.04224 R15 2.06238 -0.00010 0.00007 -0.00036 -0.00029 2.06209 R16 3.84685 0.00925 0.00000 0.00000 0.00000 3.84685 R17 2.06338 -0.00011 0.00007 -0.00052 -0.00045 2.06294 R18 4.53534 0.00461 0.00000 0.00000 0.00000 4.53534 R19 2.74078 -0.00025 0.00001 -0.00078 -0.00078 2.74000 R20 2.69069 0.00027 0.00010 0.00023 0.00033 2.69102 A1 2.06736 0.00007 -0.00007 0.00083 0.00076 2.06812 A2 2.09644 0.00008 0.00004 0.00009 0.00013 2.09657 A3 2.11266 -0.00016 0.00003 -0.00090 -0.00086 2.11179 A4 2.15135 0.00003 0.00005 -0.00019 -0.00014 2.15121 A5 2.01791 -0.00004 -0.00008 0.00021 0.00012 2.01804 A6 2.11386 0.00001 0.00003 0.00000 0.00004 2.11389 A7 2.15789 0.00013 0.00005 0.00028 0.00032 2.15822 A8 2.02166 -0.00004 0.00001 0.00001 0.00001 2.02167 A9 2.10337 -0.00009 -0.00005 -0.00028 -0.00032 2.10305 A10 2.07847 0.00015 -0.00003 0.00115 0.00112 2.07959 A11 2.07031 0.00001 -0.00008 0.00013 0.00006 2.07036 A12 2.12387 -0.00016 0.00012 -0.00132 -0.00120 2.12268 A13 2.15474 -0.00002 -0.00002 -0.00013 -0.00014 2.15459 A14 2.15770 0.00003 -0.00001 0.00021 0.00020 2.15790 A15 1.97068 0.00000 0.00002 -0.00006 -0.00004 1.97064 A16 2.15309 0.00001 -0.00003 0.00015 0.00012 2.15321 A17 2.15753 -0.00001 0.00000 -0.00012 -0.00011 2.15742 A18 1.97256 0.00001 0.00003 -0.00003 -0.00001 1.97256 A19 2.10642 0.00005 0.00003 0.00008 0.00011 2.10653 A20 2.03782 0.00007 -0.00011 0.00113 0.00102 2.03884 A21 1.55550 -0.00005 0.00022 -0.00005 0.00017 1.55567 A22 2.12116 -0.00011 0.00020 -0.00138 -0.00117 2.11999 A23 1.66475 -0.00014 0.00011 -0.00028 -0.00017 1.66458 A24 1.66543 0.00014 -0.00095 0.00126 0.00031 1.66574 A25 2.11671 -0.00005 0.00010 -0.00034 -0.00024 2.11647 A26 2.10336 -0.00002 0.00011 -0.00011 0.00000 2.10336 A27 2.03159 0.00008 -0.00006 0.00115 0.00109 2.03268 A28 2.07143 -0.00067 -0.00050 -0.00039 -0.00089 2.07054 A29 2.28045 0.00012 -0.00045 0.00127 0.00082 2.28128 D1 0.02687 -0.00001 0.00007 -0.00219 -0.00212 0.02475 D2 3.01565 -0.00007 0.00018 -0.00256 -0.00238 3.01327 D3 -2.99162 0.00004 0.00006 -0.00239 -0.00233 -2.99395 D4 -0.00283 -0.00002 0.00017 -0.00276 -0.00259 -0.00542 D5 -0.37699 0.00000 0.00017 0.00022 0.00040 -0.37660 D6 3.04135 -0.00009 -0.00046 -0.00298 -0.00344 3.03791 D7 2.89095 0.00004 0.00017 -0.00011 0.00006 2.89102 D8 0.02611 -0.00006 -0.00046 -0.00332 -0.00378 0.02233 D9 0.09552 -0.00005 0.00113 -0.00497 -0.00384 0.09168 D10 -3.07049 -0.00002 0.00137 -0.00465 -0.00328 -3.07377 D11 -3.03379 -0.00010 0.00053 -0.00614 -0.00561 -3.03940 D12 0.08339 -0.00007 0.00076 -0.00582 -0.00505 0.07834 D13 -3.12638 -0.00007 -0.00016 -0.00266 -0.00282 -3.12920 D14 0.00146 -0.00002 -0.00022 -0.00052 -0.00074 0.00073 D15 0.00227 -0.00001 0.00047 -0.00143 -0.00095 0.00132 D16 3.13012 0.00003 0.00041 0.00072 0.00113 3.13125 D17 0.31909 0.00001 -0.00066 0.00419 0.00353 0.32262 D18 -3.08842 0.00009 -0.00003 0.00709 0.00706 -3.08136 D19 -2.81050 -0.00004 -0.00125 0.00305 0.00180 -2.80870 D20 0.06517 0.00004 -0.00062 0.00595 0.00533 0.07050 D21 -3.13654 0.00004 0.00014 0.00114 0.00128 -3.13525 D22 0.00760 0.00003 0.00025 0.00044 0.00069 0.00829 D23 0.03056 0.00001 -0.00011 0.00080 0.00069 0.03125 D24 -3.10849 -0.00001 0.00000 0.00010 0.00010 -3.10839 D25 -0.45567 0.00004 -0.00049 0.00369 0.00321 -0.45246 D26 2.88441 -0.00002 -0.00118 0.00476 0.00358 2.88798 D27 1.21532 -0.00015 -0.00023 0.00334 0.00311 1.21844 D28 2.66233 0.00008 -0.00026 0.00401 0.00375 2.66609 D29 -0.28078 0.00002 -0.00096 0.00508 0.00413 -0.27665 D30 -1.94986 -0.00011 0.00000 0.00366 0.00366 -1.94620 D31 0.42456 0.00001 -0.00002 0.00081 0.00079 0.42535 D32 -2.92510 0.00009 0.00068 -0.00001 0.00066 -2.92444 D33 -1.18431 0.00014 -0.00034 0.00103 0.00068 -1.18363 D34 -2.87400 -0.00001 0.00007 0.00067 0.00074 -2.87326 D35 0.05952 0.00007 0.00077 -0.00016 0.00061 0.06014 D36 1.80032 0.00012 -0.00025 0.00088 0.00063 1.80095 D37 -1.18260 0.00001 -0.00045 -0.00077 -0.00121 -1.18382 D38 0.92484 0.00005 -0.00039 -0.00070 -0.00109 0.92375 D39 3.06207 -0.00006 -0.00033 -0.00194 -0.00226 3.05980 D40 -1.89885 0.00007 0.00045 0.00402 0.00447 -1.89438 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.010703 0.001800 NO RMS Displacement 0.003613 0.001200 NO Predicted change in Energy=-2.951957D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452825 0.684655 0.171056 2 6 0 -4.192991 -0.347675 -1.268432 3 6 0 -4.652675 1.019168 -1.635023 4 6 0 -2.862954 1.998225 -0.217809 5 1 0 -4.539268 -2.454736 -1.323023 6 1 0 -1.666354 0.585441 0.921608 7 6 0 -4.864001 -1.462516 -1.596801 8 6 0 -5.824345 1.273016 -2.235353 9 1 0 -2.368836 2.858950 0.223144 10 1 0 -6.151155 2.267313 -2.504709 11 1 0 -6.540019 0.507175 -2.498459 12 1 0 -5.789441 -1.461651 -2.152717 13 6 0 -3.738351 2.130143 -1.266280 14 1 0 -3.927898 3.098771 -1.731652 15 6 0 -2.936891 -0.412940 -0.494308 16 1 0 -2.556141 -1.410725 -0.268094 17 8 0 -2.431677 1.485443 -2.687866 18 16 0 -1.763049 0.213925 -2.491589 19 8 0 -0.406077 -0.083215 -2.178246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.483145 0.000000 3 C 2.865861 1.487937 0.000000 4 C 1.429996 2.894141 2.483978 0.000000 5 H 4.054786 2.136022 3.489729 4.884709 0.000000 6 H 1.091654 3.471437 3.955072 2.173955 4.747070 7 C 3.680955 1.341995 2.490959 4.228775 1.079308 8 C 4.183793 2.494573 1.340764 3.655988 4.047210 9 H 2.176541 3.979295 3.471816 1.086021 5.944465 10 H 4.831373 3.492986 2.135337 4.014298 5.127603 11 H 4.884973 2.784291 2.137692 4.576614 3.762655 12 H 4.597777 2.138119 2.777536 4.927366 1.799316 13 C 2.409968 2.519183 1.485337 1.372229 4.654653 14 H 3.409412 3.487526 2.204402 2.153375 5.601980 15 C 1.371766 1.476928 2.509199 2.428092 2.724575 16 H 2.143395 2.193178 3.488313 3.423098 2.477019 17 O 2.969030 2.911588 2.501743 2.559321 4.672230 18 S 2.790529 2.777792 3.119625 3.092505 4.024262 19 O 3.209053 3.903642 4.420852 3.769874 4.841361 6 7 8 9 10 6 H 0.000000 7 C 4.556474 0.000000 8 C 5.265744 2.968695 0.000000 9 H 2.479956 5.311603 4.527686 0.000000 10 H 5.889125 4.048789 1.080733 4.700761 0.000000 11 H 5.954460 2.738925 1.080706 5.507880 1.802593 12 H 5.535513 1.079575 2.736139 6.001071 3.762966 13 C 3.386167 3.779356 2.454616 2.150608 2.715538 14 H 4.297813 4.658306 2.680225 2.511855 2.496360 15 C 2.148452 2.455780 3.769759 3.397454 4.642948 16 H 2.488331 2.663524 4.664090 4.301922 5.608435 17 O 3.797897 3.974554 3.429299 3.219387 3.805179 18 S 3.434718 3.636895 4.204933 3.838348 4.844796 19 O 3.412403 4.702514 5.585719 4.274978 6.215906 11 12 13 14 15 11 H 0.000000 12 H 2.135224 0.000000 13 C 3.464337 4.230097 0.000000 14 H 3.758662 4.943691 1.091210 0.000000 15 C 4.224425 3.462247 2.775887 3.852950 0.000000 16 H 4.952187 3.742809 3.864161 4.935511 1.091659 17 O 4.227452 4.499591 2.035668 2.399135 2.944622 18 S 4.785968 4.374268 3.012489 3.685975 2.400000 19 O 6.170603 5.557098 4.103010 4.767358 3.057677 16 17 18 19 16 H 0.000000 17 O 3.776053 0.000000 18 S 2.865731 1.449946 0.000000 19 O 3.167608 2.612175 1.424026 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 -0.545158 -0.445088 1.742120 2 6 0 1.044318 0.907101 0.396327 3 6 0 1.563966 -0.355028 -0.196085 4 6 0 -0.079384 -1.654727 1.138206 5 1 0 1.259056 3.017369 0.647820 6 1 0 -1.291967 -0.513045 2.535448 7 6 0 1.626912 2.101695 0.210637 8 6 0 2.712567 -0.435717 -0.883000 9 1 0 -0.494602 -2.603381 1.465455 10 1 0 3.082871 -1.353959 -1.316234 11 1 0 3.364474 0.407922 -1.059684 12 1 0 2.517401 2.247097 -0.382126 13 6 0 0.740977 -1.568465 0.041584 14 1 0 0.961732 -2.441494 -0.574717 15 6 0 -0.167094 0.770043 1.230001 16 1 0 -0.593829 1.694483 1.623737 17 8 0 -0.681404 -0.809520 -1.201308 18 16 0 -1.413259 0.369733 -0.781671 19 8 0 -2.765548 0.523319 -0.362655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5250301 0.9347569 0.8577994 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 346.8133891706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002849 0.000209 0.000937 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.499005609493E-02 A.U. after 12 cycles NFock= 11 Conv=0.85D-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 -0.000164684 0.000283084 -0.000029819 2 6 0.000175700 0.000023524 -0.000034905 3 6 0.000083795 0.000080468 0.000118926 4 6 -0.000011853 -0.000181074 -0.000201842 5 1 -0.000001188 -0.000006570 0.000032541 6 1 0.000052704 -0.000034531 -0.000002805 7 6 0.000025391 0.000037092 -0.000043530 8 6 0.000067030 0.000046005 -0.000061136 9 1 -0.000083125 0.000036565 0.000014291 10 1 0.000008882 -0.000010562 0.000003168 11 1 -0.000007821 -0.000012487 0.000007619 12 1 -0.000013088 0.000003934 0.000046686 13 6 -0.006035982 0.002826405 0.006812691 14 1 0.000041246 -0.000008982 0.000000890 15 6 -0.002313672 -0.001277413 0.003697732 16 1 -0.000017846 -0.000017457 0.000014560 17 8 0.005974657 -0.002895651 -0.006658764 18 16 0.002080114 0.001147731 -0.003705014 19 8 0.000139740 -0.000040081 -0.000011287 ------------------------------------------------------------------- Cartesian Forces: Max 0.006812691 RMS 0.001962727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009250224 RMS 0.001104399 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 7 6 8 9 10 11 12 13 DE= -3.06D-06 DEPred=-2.95D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 6.0000D-01 5.6775D-02 Trust test= 1.04D+00 RLast= 1.89D-02 DXMaxT set to 3.57D-01 ITU= 1 1 0 1 1 0 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00383 0.00939 0.01150 0.01382 0.01656 Eigenvalues --- 0.01787 0.02028 0.02611 0.02661 0.02897 Eigenvalues --- 0.02995 0.03040 0.03121 0.03219 0.05454 Eigenvalues --- 0.08714 0.11722 0.14176 0.15564 0.15821 Eigenvalues --- 0.15987 0.15999 0.16001 0.16007 0.18723 Eigenvalues --- 0.20498 0.21330 0.22994 0.24593 0.25020 Eigenvalues --- 0.25406 0.29942 0.30497 0.32469 0.32939 Eigenvalues --- 0.33761 0.34548 0.35571 0.35807 0.35822 Eigenvalues --- 0.35903 0.35993 0.36040 0.44465 0.49598 Eigenvalues --- 0.58054 0.58785 0.67248 0.897581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.08027896D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08313 0.07672 -0.08925 -0.11410 0.04350 Iteration 1 RMS(Cart)= 0.00384732 RMS(Int)= 0.00000406 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70230 -0.00021 -0.00023 -0.00054 -0.00077 2.70153 R2 2.06293 0.00004 0.00003 0.00016 0.00019 2.06312 R3 2.59226 0.00004 0.00012 0.00015 0.00027 2.59254 R4 2.81179 -0.00006 -0.00002 0.00010 0.00008 2.81187 R5 2.53600 -0.00004 0.00000 0.00004 0.00004 2.53604 R6 2.79099 -0.00018 -0.00014 -0.00032 -0.00046 2.79053 R7 2.53368 -0.00003 -0.00001 0.00002 0.00001 2.53368 R8 2.80688 -0.00023 -0.00009 -0.00046 -0.00056 2.80632 R9 2.05228 0.00000 0.00007 0.00010 0.00016 2.05244 R10 2.59314 -0.00030 0.00019 -0.00031 -0.00012 2.59302 R11 2.03960 0.00001 -0.00004 0.00006 0.00002 2.03962 R12 2.04010 -0.00001 -0.00002 -0.00003 -0.00006 2.04004 R13 2.04229 -0.00001 -0.00004 -0.00007 -0.00011 2.04218 R14 2.04224 0.00001 0.00003 0.00007 0.00011 2.04235 R15 2.06209 -0.00002 -0.00015 -0.00001 -0.00017 2.06192 R16 3.84685 0.00925 0.00000 0.00000 0.00000 3.84685 R17 2.06294 0.00001 -0.00021 0.00001 -0.00020 2.06274 R18 4.53534 0.00470 0.00000 0.00000 0.00000 4.53534 R19 2.74000 0.00010 -0.00041 0.00035 -0.00006 2.73994 R20 2.69102 0.00014 0.00010 0.00016 0.00025 2.69127 A1 2.06812 0.00003 0.00020 0.00040 0.00060 2.06872 A2 2.09657 0.00000 0.00007 0.00002 0.00009 2.09666 A3 2.11179 -0.00004 -0.00032 -0.00037 -0.00069 2.11110 A4 2.15121 0.00002 -0.00014 0.00001 -0.00014 2.15107 A5 2.01804 -0.00001 0.00014 0.00013 0.00027 2.01831 A6 2.11389 -0.00001 0.00000 -0.00014 -0.00014 2.11375 A7 2.15822 0.00006 0.00005 0.00022 0.00026 2.15848 A8 2.02167 -0.00003 0.00001 0.00005 0.00006 2.02173 A9 2.10305 -0.00003 -0.00006 -0.00023 -0.00029 2.10276 A10 2.07959 0.00004 0.00032 0.00067 0.00099 2.08058 A11 2.07036 0.00000 0.00005 0.00021 0.00026 2.07062 A12 2.12268 -0.00004 -0.00045 -0.00047 -0.00092 2.12175 A13 2.15459 -0.00001 -0.00004 -0.00011 -0.00016 2.15444 A14 2.15790 0.00001 0.00006 0.00008 0.00014 2.15804 A15 1.97064 0.00001 -0.00001 0.00002 0.00001 1.97064 A16 2.15321 0.00000 0.00007 0.00000 0.00007 2.15328 A17 2.15742 -0.00001 -0.00006 -0.00002 -0.00009 2.15733 A18 1.97256 0.00001 -0.00001 0.00002 0.00002 1.97257 A19 2.10653 0.00009 -0.00001 0.00027 0.00026 2.10679 A20 2.03884 -0.00001 0.00038 0.00034 0.00072 2.03956 A21 1.55567 -0.00023 -0.00013 -0.00082 -0.00095 1.55472 A22 2.11999 -0.00007 -0.00043 -0.00050 -0.00093 2.11906 A23 1.66458 0.00000 0.00004 0.00029 0.00032 1.66490 A24 1.66574 0.00016 0.00036 0.00003 0.00039 1.66613 A25 2.11647 -0.00005 -0.00007 -0.00048 -0.00055 2.11591 A26 2.10336 0.00003 -0.00016 -0.00003 -0.00019 2.10317 A27 2.03268 0.00001 0.00030 0.00007 0.00036 2.03304 A28 2.07054 -0.00055 -0.00016 -0.00036 -0.00052 2.07001 A29 2.28128 0.00003 0.00027 0.00060 0.00087 2.28215 D1 0.02475 0.00002 -0.00052 -0.00237 -0.00289 0.02186 D2 3.01327 -0.00001 -0.00114 0.00056 -0.00058 3.01269 D3 -2.99395 0.00008 -0.00006 -0.00280 -0.00287 -2.99681 D4 -0.00542 0.00006 -0.00069 0.00013 -0.00056 -0.00598 D5 -0.37660 -0.00004 0.00057 -0.00096 -0.00039 -0.37698 D6 3.03791 -0.00002 0.00025 0.00095 0.00121 3.03911 D7 2.89102 0.00003 0.00100 -0.00145 -0.00045 2.89056 D8 0.02233 0.00005 0.00068 0.00046 0.00114 0.02347 D9 0.09168 -0.00008 -0.00153 -0.00509 -0.00662 0.08506 D10 -3.07377 -0.00003 -0.00183 -0.00301 -0.00485 -3.07861 D11 -3.03940 -0.00007 -0.00041 -0.00534 -0.00576 -3.04516 D12 0.07834 -0.00003 -0.00072 -0.00327 -0.00399 0.07435 D13 -3.12920 0.00003 0.00006 0.00007 0.00014 -3.12906 D14 0.00073 -0.00004 0.00043 -0.00119 -0.00076 -0.00003 D15 0.00132 0.00002 -0.00111 0.00035 -0.00077 0.00055 D16 3.13125 -0.00004 -0.00075 -0.00092 -0.00166 3.12958 D17 0.32262 0.00001 0.00017 0.00258 0.00275 0.32537 D18 -3.08136 -0.00001 0.00041 0.00073 0.00114 -3.08022 D19 -2.80870 0.00001 0.00126 0.00233 0.00359 -2.80512 D20 0.07050 0.00000 0.00150 0.00048 0.00198 0.07248 D21 -3.13525 0.00003 0.00031 0.00105 0.00136 -3.13389 D22 0.00829 0.00003 -0.00008 0.00148 0.00140 0.00968 D23 0.03125 -0.00002 0.00062 -0.00112 -0.00050 0.03076 D24 -3.10839 -0.00002 0.00023 -0.00069 -0.00046 -3.10885 D25 -0.45246 0.00001 0.00063 0.00258 0.00321 -0.44925 D26 2.88798 -0.00007 0.00094 0.00207 0.00301 2.89100 D27 1.21844 -0.00013 0.00059 0.00244 0.00303 1.22147 D28 2.66609 0.00005 0.00034 0.00459 0.00493 2.67102 D29 -0.27665 -0.00002 0.00065 0.00408 0.00473 -0.27191 D30 -1.94620 -0.00008 0.00030 0.00445 0.00475 -1.94145 D31 0.42535 -0.00003 0.00010 -0.00089 -0.00079 0.42456 D32 -2.92444 0.00006 -0.00014 -0.00025 -0.00039 -2.92483 D33 -1.18363 0.00023 0.00023 -0.00013 0.00010 -1.18353 D34 -2.87326 -0.00004 -0.00047 0.00222 0.00175 -2.87151 D35 0.06014 0.00005 -0.00071 0.00286 0.00215 0.06229 D36 1.80095 0.00022 -0.00034 0.00298 0.00264 1.80359 D37 -1.18382 -0.00001 0.00131 0.00028 0.00159 -1.18223 D38 0.92375 0.00006 0.00129 0.00047 0.00176 0.92551 D39 3.05980 0.00001 0.00093 0.00002 0.00094 3.06074 D40 -1.89438 -0.00009 -0.00181 -0.00211 -0.00392 -1.89830 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.012686 0.001800 NO RMS Displacement 0.003848 0.001200 NO Predicted change in Energy=-1.378161D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452061 0.684115 0.171029 2 6 0 -4.192537 -0.347789 -1.267571 3 6 0 -4.651981 1.018971 -1.634939 4 6 0 -2.863501 1.997389 -0.215946 5 1 0 -4.540707 -2.454563 -1.318700 6 1 0 -1.664890 0.584077 0.920883 7 6 0 -4.865228 -1.462452 -1.593169 8 6 0 -5.821424 1.272604 -2.239695 9 1 0 -2.372212 2.858789 0.227060 10 1 0 -6.147302 2.266726 -2.510580 11 1 0 -6.536091 0.506561 -2.505173 12 1 0 -5.792175 -1.461558 -2.146510 13 6 0 -3.739241 2.130106 -1.263946 14 1 0 -3.929339 3.099675 -1.726921 15 6 0 -2.935666 -0.413347 -0.495188 16 1 0 -2.554535 -1.410966 -0.269391 17 8 0 -2.432912 1.488517 -2.687255 18 16 0 -1.765299 0.216084 -2.493702 19 8 0 -0.407846 -0.084175 -2.184839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482670 0.000000 3 C 2.865884 1.487978 0.000000 4 C 1.429588 2.893460 2.483849 0.000000 5 H 4.053767 2.135962 3.489674 4.883540 0.000000 6 H 1.091755 3.470836 3.955259 2.174051 4.745460 7 C 3.680152 1.342014 2.490919 4.227784 1.079319 8 C 4.184556 2.494788 1.340767 3.656526 4.047251 9 H 2.176861 3.978649 3.471213 1.086107 5.943353 10 H 4.832234 3.493117 2.135328 4.015126 5.127601 11 H 4.885987 2.784567 2.137695 4.577231 3.762649 12 H 4.596874 2.138190 2.777547 4.926309 1.799306 13 C 2.409746 2.519018 1.485043 1.372166 4.654518 14 H 3.408738 3.487876 2.204541 2.152695 5.602675 15 C 1.371911 1.476685 2.509244 2.427928 2.724131 16 H 2.143322 2.193117 3.488351 3.422747 2.476898 17 O 2.969380 2.912697 2.500422 2.559634 4.675855 18 S 2.791323 2.777200 3.116895 3.093100 4.026894 19 O 3.212351 3.903174 4.419502 3.773551 4.842466 6 7 8 9 10 6 H 0.000000 7 C 4.555316 0.000000 8 C 5.266887 2.968643 0.000000 9 H 2.481131 5.310508 4.527463 0.000000 10 H 5.890523 4.048719 1.080673 4.700693 0.000000 11 H 5.955876 2.738713 1.080763 5.507808 1.802600 12 H 5.534257 1.079545 2.735905 5.999615 3.762813 13 C 3.386239 3.779248 2.454156 2.150080 2.715054 14 H 4.297305 4.659054 2.679759 2.510122 2.495453 15 C 2.148251 2.455483 3.770058 3.397940 4.643189 16 H 2.487653 2.663521 4.664355 4.302384 5.608593 17 O 3.798227 3.977613 3.424754 3.220957 3.799147 18 S 3.435825 3.638407 4.199155 3.841195 4.838116 19 O 3.416465 4.702976 5.581280 4.282176 6.210813 11 12 13 14 15 11 H 0.000000 12 H 2.134371 0.000000 13 C 3.463944 4.230072 0.000000 14 H 3.758333 4.944801 1.091122 0.000000 15 C 4.224847 3.461973 2.775946 3.853035 0.000000 16 H 4.952617 3.742787 3.864176 4.935622 1.091553 17 O 4.222969 4.503331 2.035668 2.399451 2.945336 18 S 4.779641 4.376158 3.012014 3.685935 2.400000 19 O 6.164979 5.557846 4.104788 4.769434 3.058292 16 17 18 19 16 H 0.000000 17 O 3.777282 0.000000 18 S 2.866661 1.449916 0.000000 19 O 3.168216 2.612791 1.424159 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 -0.544771 -0.442350 1.743926 2 6 0 1.044176 0.907401 0.395939 3 6 0 1.562544 -0.355327 -0.196420 4 6 0 -0.078584 -1.652665 1.142654 5 1 0 1.261938 3.017194 0.648304 6 1 0 -1.291597 -0.508376 2.537538 7 6 0 1.628809 2.101145 0.211052 8 6 0 2.707944 -0.436378 -0.888624 9 1 0 -0.490796 -2.601623 1.473091 10 1 0 3.076497 -1.354851 -1.322708 11 1 0 3.358788 0.407352 -1.069098 12 1 0 2.520407 2.245338 -0.380285 13 6 0 0.741127 -1.568639 0.045452 14 1 0 0.961736 -2.443625 -0.567963 15 6 0 -0.167335 0.772092 1.229325 16 1 0 -0.593778 1.696947 1.622106 17 8 0 -0.681822 -0.813327 -1.198999 18 16 0 -1.412087 0.367971 -0.782460 19 8 0 -2.764836 0.526131 -0.366182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5233332 0.9350276 0.8584960 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 346.8160377034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000707 -0.000154 0.000157 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.498868231347E-02 A.U. after 12 cycles NFock= 11 Conv=0.88D-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 0.000007424 -0.000048006 0.000003622 2 6 -0.000039711 -0.000005828 -0.000090748 3 6 0.000044156 0.000000037 -0.000012518 4 6 -0.000075192 0.000103821 -0.000046665 5 1 0.000001310 -0.000011506 0.000015658 6 1 0.000019155 0.000019539 -0.000015503 7 6 0.000009075 0.000027520 -0.000001241 8 6 -0.000012282 -0.000043057 -0.000041811 9 1 0.000015945 -0.000039506 -0.000000074 10 1 -0.000004783 0.000016729 0.000010979 11 1 0.000008697 0.000005768 0.000000618 12 1 -0.000003565 0.000006990 0.000013269 13 6 -0.005954939 0.002906608 0.006791324 14 1 -0.000023240 0.000019458 -0.000073278 15 6 -0.002228131 -0.001105020 0.003821748 16 1 0.000023036 -0.000062443 -0.000031832 17 8 0.006000547 -0.002893077 -0.006628190 18 16 0.002262277 0.001066466 -0.003695491 19 8 -0.000049780 0.000035507 -0.000019867 ------------------------------------------------------------------- Cartesian Forces: Max 0.006791324 RMS 0.001960584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009263808 RMS 0.001103359 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 7 6 8 9 10 11 12 13 14 DE= -1.37D-06 DEPred=-1.38D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 6.0000D-01 5.3194D-02 Trust test= 9.97D-01 RLast= 1.77D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 0 1 1 0 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00294 0.00938 0.01151 0.01451 0.01716 Eigenvalues --- 0.01777 0.02050 0.02619 0.02706 0.02912 Eigenvalues --- 0.03038 0.03050 0.03157 0.03173 0.05358 Eigenvalues --- 0.08721 0.12330 0.14655 0.15535 0.15830 Eigenvalues --- 0.15990 0.15996 0.16001 0.16006 0.18895 Eigenvalues --- 0.20615 0.21405 0.23512 0.24796 0.25067 Eigenvalues --- 0.25492 0.29854 0.30720 0.32768 0.32912 Eigenvalues --- 0.33777 0.34743 0.35501 0.35806 0.35840 Eigenvalues --- 0.35901 0.36004 0.36058 0.44686 0.50112 Eigenvalues --- 0.58246 0.58765 0.67369 0.905231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.55837253D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03329 0.01505 -0.07113 0.02689 -0.00410 Iteration 1 RMS(Cart)= 0.00168786 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70153 0.00001 -0.00005 -0.00002 -0.00007 2.70146 R2 2.06312 0.00000 0.00001 0.00003 0.00004 2.06315 R3 2.59254 0.00000 0.00000 -0.00001 -0.00001 2.59252 R4 2.81187 -0.00008 0.00000 -0.00012 -0.00011 2.81176 R5 2.53604 -0.00003 0.00000 -0.00003 -0.00003 2.53601 R6 2.79053 0.00001 -0.00004 0.00005 0.00001 2.79054 R7 2.53368 0.00002 0.00000 0.00005 0.00005 2.53373 R8 2.80632 -0.00002 -0.00004 0.00001 -0.00004 2.80629 R9 2.05244 -0.00002 0.00000 -0.00002 -0.00002 2.05243 R10 2.59302 -0.00010 -0.00006 -0.00007 -0.00013 2.59289 R11 2.03962 0.00001 0.00000 0.00004 0.00004 2.03966 R12 2.04004 0.00000 0.00000 -0.00002 -0.00002 2.04003 R13 2.04218 0.00001 -0.00001 0.00002 0.00001 2.04219 R14 2.04235 -0.00001 0.00001 -0.00001 -0.00001 2.04234 R15 2.06192 0.00005 -0.00002 0.00013 0.00011 2.06203 R16 3.84685 0.00926 0.00000 0.00000 0.00000 3.84685 R17 2.06274 0.00006 -0.00001 0.00012 0.00010 2.06284 R18 4.53534 0.00468 0.00000 0.00000 0.00000 4.53534 R19 2.73994 0.00010 0.00001 0.00003 0.00004 2.73998 R20 2.69127 -0.00006 0.00000 -0.00005 -0.00005 2.69122 A1 2.06872 -0.00001 0.00004 -0.00006 -0.00003 2.06869 A2 2.09666 -0.00002 0.00000 0.00004 0.00004 2.09670 A3 2.11110 0.00002 -0.00004 -0.00001 -0.00004 2.11106 A4 2.15107 0.00002 0.00001 -0.00002 -0.00001 2.15106 A5 2.01831 -0.00003 0.00000 0.00003 0.00003 2.01834 A6 2.11375 0.00001 -0.00001 -0.00002 -0.00003 2.11372 A7 2.15848 -0.00001 0.00002 -0.00010 -0.00008 2.15840 A8 2.02173 -0.00003 0.00000 0.00005 0.00005 2.02179 A9 2.10276 0.00003 -0.00002 0.00005 0.00003 2.10279 A10 2.08058 -0.00001 0.00006 -0.00011 -0.00005 2.08053 A11 2.07062 -0.00007 0.00002 -0.00004 -0.00002 2.07060 A12 2.12175 0.00007 -0.00007 0.00006 0.00000 2.12175 A13 2.15444 0.00000 -0.00001 -0.00003 -0.00003 2.15441 A14 2.15804 -0.00001 0.00001 -0.00001 -0.00001 2.15804 A15 1.97064 0.00001 0.00000 0.00004 0.00003 1.97068 A16 2.15328 -0.00001 0.00000 -0.00003 -0.00003 2.15325 A17 2.15733 0.00000 0.00000 0.00000 0.00000 2.15733 A18 1.97257 0.00001 0.00000 0.00003 0.00003 1.97260 A19 2.10679 0.00011 0.00002 0.00032 0.00033 2.10712 A20 2.03956 -0.00008 0.00004 -0.00025 -0.00021 2.03935 A21 1.55472 -0.00016 -0.00005 -0.00061 -0.00066 1.55406 A22 2.11906 0.00000 -0.00007 0.00009 0.00003 2.11909 A23 1.66490 -0.00010 -0.00001 0.00002 0.00001 1.66491 A24 1.66613 0.00017 0.00011 -0.00021 -0.00010 1.66603 A25 2.11591 0.00004 -0.00002 0.00005 0.00004 2.11595 A26 2.10317 0.00001 0.00006 0.00013 0.00018 2.10335 A27 2.03304 -0.00004 0.00009 -0.00009 0.00000 2.03304 A28 2.07001 -0.00053 0.00001 -0.00013 -0.00012 2.06989 A29 2.28215 -0.00006 0.00009 0.00003 0.00012 2.28227 D1 0.02186 0.00003 -0.00021 -0.00041 -0.00063 0.02123 D2 3.01269 -0.00002 -0.00008 -0.00105 -0.00113 3.01156 D3 -2.99681 0.00008 -0.00018 -0.00016 -0.00034 -2.99715 D4 -0.00598 0.00002 -0.00005 -0.00080 -0.00085 -0.00683 D5 -0.37698 -0.00002 0.00001 0.00064 0.00065 -0.37633 D6 3.03911 -0.00003 -0.00055 0.00026 -0.00029 3.03882 D7 2.89056 0.00003 0.00004 0.00090 0.00094 2.89150 D8 0.02347 0.00002 -0.00053 0.00052 0.00000 0.02347 D9 0.08506 -0.00006 -0.00036 -0.00265 -0.00301 0.08205 D10 -3.07861 -0.00002 -0.00016 -0.00252 -0.00267 -3.08129 D11 -3.04516 -0.00008 -0.00040 -0.00191 -0.00231 -3.04747 D12 0.07435 -0.00004 -0.00020 -0.00178 -0.00197 0.07238 D13 -3.12906 0.00000 -0.00007 0.00056 0.00050 -3.12857 D14 -0.00003 -0.00002 -0.00007 -0.00007 -0.00015 -0.00018 D15 0.00055 0.00002 -0.00002 -0.00022 -0.00024 0.00031 D16 3.12958 0.00000 -0.00003 -0.00085 -0.00088 3.12870 D17 0.32537 0.00003 0.00012 0.00071 0.00082 0.32619 D18 -3.08022 0.00004 0.00066 0.00110 0.00176 -3.07846 D19 -2.80512 0.00000 0.00007 0.00143 0.00151 -2.80361 D20 0.07248 0.00002 0.00061 0.00183 0.00244 0.07492 D21 -3.13389 0.00001 0.00013 -0.00027 -0.00014 -3.13403 D22 0.00968 0.00002 0.00010 0.00008 0.00018 0.00987 D23 0.03076 -0.00003 -0.00008 -0.00041 -0.00049 0.03027 D24 -3.10885 -0.00002 -0.00011 -0.00006 -0.00017 -3.10902 D25 -0.44925 0.00002 0.00017 0.00166 0.00183 -0.44743 D26 2.89100 -0.00008 0.00022 0.00078 0.00100 2.89199 D27 1.22147 -0.00019 0.00013 0.00133 0.00146 1.22292 D28 2.67102 0.00005 0.00036 0.00178 0.00215 2.67317 D29 -0.27191 -0.00005 0.00042 0.00090 0.00132 -0.27060 D30 -1.94145 -0.00015 0.00032 0.00146 0.00178 -1.93967 D31 0.42456 -0.00002 -0.00003 -0.00035 -0.00039 0.42417 D32 -2.92483 0.00008 -0.00008 0.00053 0.00046 -2.92437 D33 -1.18353 0.00022 0.00003 0.00031 0.00034 -1.18318 D34 -2.87151 -0.00008 0.00011 -0.00102 -0.00091 -2.87242 D35 0.06229 0.00001 0.00006 -0.00013 -0.00007 0.06222 D36 1.80359 0.00015 0.00017 -0.00035 -0.00018 1.80341 D37 -1.18223 -0.00006 -0.00003 -0.00046 -0.00048 -1.18271 D38 0.92551 0.00003 -0.00002 -0.00020 -0.00021 0.92530 D39 3.06074 0.00003 -0.00007 -0.00014 -0.00020 3.06054 D40 -1.89830 -0.00002 0.00000 0.00010 0.00010 -1.89820 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.006053 0.001800 NO RMS Displacement 0.001688 0.001200 NO Predicted change in Energy=-2.684989D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451524 0.683622 0.170683 2 6 0 -4.192677 -0.347908 -1.267405 3 6 0 -4.651787 1.018802 -1.635128 4 6 0 -2.863729 1.996958 -0.215138 5 1 0 -4.542249 -2.454488 -1.316355 6 1 0 -1.663369 0.583430 0.919512 7 6 0 -4.866344 -1.462403 -1.591501 8 6 0 -5.820347 1.272265 -2.241714 9 1 0 -2.372447 2.858220 0.228120 10 1 0 -6.146092 2.266392 -2.512765 11 1 0 -6.534448 0.506109 -2.508376 12 1 0 -5.793984 -1.461345 -2.143661 13 6 0 -3.739729 2.130023 -1.262788 14 1 0 -3.930162 3.099826 -1.725276 15 6 0 -2.935437 -0.413638 -0.495624 16 1 0 -2.553669 -1.411349 -0.271051 17 8 0 -2.433601 1.489605 -2.686810 18 16 0 -1.765458 0.217334 -2.493879 19 8 0 -0.407894 -0.082689 -2.185399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482694 0.000000 3 C 2.866087 1.487918 0.000000 4 C 1.429553 2.893400 2.484010 0.000000 5 H 4.053412 2.135948 3.489607 4.883183 0.000000 6 H 1.091774 3.470936 3.955550 2.174019 4.745102 7 C 3.679956 1.342000 2.490847 4.227531 1.079341 8 C 4.185107 2.494703 1.340791 3.657017 4.047037 9 H 2.176793 3.978579 3.471389 1.086098 5.942921 10 H 4.832793 3.493038 2.135340 4.015668 5.127418 11 H 4.886628 2.784464 2.137716 4.577744 3.762300 12 H 4.596641 2.138165 2.777472 4.925997 1.799335 13 C 2.409645 2.518993 1.485024 1.372098 4.654530 14 H 3.408676 3.487898 2.204434 2.152700 5.602881 15 C 1.371903 1.476692 2.509225 2.427918 2.724062 16 H 2.143471 2.193166 3.488329 3.422838 2.476943 17 O 2.969040 2.912991 2.499608 2.559605 4.677651 18 S 2.790699 2.777613 3.116200 3.092882 4.029363 19 O 3.211663 3.903542 4.418904 3.773326 4.844952 6 7 8 9 10 6 H 0.000000 7 C 4.555180 0.000000 8 C 5.267666 2.968384 0.000000 9 H 2.481025 5.310210 4.528062 0.000000 10 H 5.891324 4.048505 1.080680 4.701394 0.000000 11 H 5.956828 2.738296 1.080760 5.508456 1.802619 12 H 5.534086 1.079535 2.735495 5.999242 3.762478 13 C 3.386098 3.779264 2.454183 2.150009 2.715073 14 H 4.297151 4.659213 2.679456 2.510101 2.495014 15 C 2.148235 2.455454 3.770120 3.397914 4.643245 16 H 2.487814 2.663580 4.664384 4.302469 5.608615 17 O 3.797363 3.978982 3.422776 3.220817 3.796878 18 S 3.434485 3.640233 4.197450 3.840832 4.836213 19 O 3.414734 4.704690 5.579759 4.281762 6.209048 11 12 13 14 15 11 H 0.000000 12 H 2.133584 0.000000 13 C 3.463962 4.230109 0.000000 14 H 3.758047 4.945014 1.091182 0.000000 15 C 4.224924 3.461937 2.775904 3.853045 0.000000 16 H 4.952662 3.742834 3.864143 4.935606 1.091607 17 O 4.220906 4.505030 2.035668 2.399386 2.945415 18 S 4.777747 4.378315 3.011928 3.685846 2.400000 19 O 6.163251 5.559892 4.104684 4.769328 3.058323 16 17 18 19 16 H 0.000000 17 O 3.777015 0.000000 18 S 2.866156 1.449935 0.000000 19 O 3.167715 2.612855 1.424133 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 -0.545810 -0.438774 1.744320 2 6 0 1.044981 0.907457 0.394944 3 6 0 1.561929 -0.356413 -0.196068 4 6 0 -0.079809 -1.650455 1.145744 5 1 0 1.266048 3.016981 0.646560 6 1 0 -1.293732 -0.502883 2.537083 7 6 0 1.631682 2.100141 0.209878 8 6 0 2.706258 -0.438964 -0.889912 9 1 0 -0.492800 -2.598528 1.477714 10 1 0 3.073896 -1.358311 -1.322938 11 1 0 3.357168 0.404227 -1.072636 12 1 0 2.524163 2.242514 -0.380549 13 6 0 0.740261 -1.568950 0.048705 14 1 0 0.960507 -2.445216 -0.563119 15 6 0 -0.167048 0.774502 1.227969 16 1 0 -0.593423 1.700463 1.618361 17 8 0 -0.681839 -0.815137 -1.197626 18 16 0 -1.411664 0.367221 -0.783263 19 8 0 -2.764395 0.526883 -0.367592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5231982 0.9350119 0.8586673 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 346.8212946176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000752 0.000032 0.000334 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.498833498858E-02 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016354 -0.000110416 0.000030032 2 6 -0.000045147 -0.000019424 -0.000022303 3 6 0.000001801 0.000026707 -0.000017233 4 6 -0.000042617 0.000127713 -0.000037652 5 1 0.000004312 -0.000005964 -0.000000811 6 1 -0.000002620 0.000017939 0.000000249 7 6 0.000000257 -0.000001471 0.000028866 8 6 -0.000014505 -0.000030334 -0.000007649 9 1 0.000007107 -0.000028742 0.000015333 10 1 -0.000001145 0.000011497 0.000004430 11 1 0.000013187 0.000006417 -0.000009878 12 1 0.000001762 0.000002426 -0.000008717 13 6 -0.005995541 0.002941198 0.006706785 14 1 -0.000023704 0.000010626 -0.000044174 15 6 -0.002166758 -0.001123748 0.003763103 16 1 -0.000000147 -0.000033307 -0.000008721 17 8 0.006048990 -0.002913929 -0.006642945 18 16 0.002224949 0.001088359 -0.003735085 19 8 -0.000026534 0.000034452 -0.000013630 ------------------------------------------------------------------- Cartesian Forces: Max 0.006706785 RMS 0.001960305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009298606 RMS 0.001107856 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 7 6 8 9 10 11 12 13 14 15 DE= -3.47D-07 DEPred=-2.68D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 7.82D-03 DXMaxT set to 3.57D-01 ITU= 0 1 1 1 0 1 1 0 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00209 0.00945 0.01165 0.01453 0.01766 Eigenvalues --- 0.01852 0.02106 0.02551 0.02775 0.02870 Eigenvalues --- 0.02934 0.03047 0.03139 0.03720 0.05420 Eigenvalues --- 0.08721 0.11311 0.14528 0.15561 0.15814 Eigenvalues --- 0.15988 0.15992 0.16001 0.16007 0.19004 Eigenvalues --- 0.20433 0.20979 0.23267 0.24736 0.25177 Eigenvalues --- 0.25427 0.29814 0.30739 0.32448 0.32961 Eigenvalues --- 0.34036 0.34827 0.35562 0.35816 0.35826 Eigenvalues --- 0.35922 0.35988 0.36012 0.45099 0.49496 Eigenvalues --- 0.58193 0.58905 0.70566 0.903731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.53072730D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41660 -0.35196 -0.10253 0.02327 0.01461 Iteration 1 RMS(Cart)= 0.00175874 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70146 0.00005 -0.00004 0.00011 0.00007 2.70153 R2 2.06315 0.00000 0.00002 -0.00001 0.00001 2.06317 R3 2.59252 -0.00002 0.00001 -0.00011 -0.00010 2.59242 R4 2.81176 -0.00002 -0.00005 0.00007 0.00002 2.81177 R5 2.53601 0.00000 -0.00002 0.00000 -0.00002 2.53600 R6 2.79054 0.00001 -0.00001 0.00002 0.00001 2.79056 R7 2.53373 0.00001 0.00002 0.00000 0.00002 2.53375 R8 2.80629 -0.00001 -0.00005 0.00004 -0.00002 2.80627 R9 2.05243 -0.00001 -0.00001 -0.00003 -0.00004 2.05239 R10 2.59289 -0.00004 -0.00011 -0.00001 -0.00012 2.59277 R11 2.03966 0.00001 0.00002 0.00002 0.00004 2.03970 R12 2.04003 0.00000 -0.00001 0.00001 0.00000 2.04002 R13 2.04219 0.00001 0.00001 0.00002 0.00002 2.04221 R14 2.04234 -0.00001 0.00000 -0.00003 -0.00003 2.04231 R15 2.06203 0.00003 0.00005 0.00009 0.00014 2.06217 R16 3.84685 0.00930 0.00000 0.00000 0.00000 3.84685 R17 2.06284 0.00003 0.00006 0.00005 0.00011 2.06295 R18 4.53534 0.00471 0.00000 0.00000 0.00000 4.53534 R19 2.73998 0.00008 0.00006 0.00008 0.00014 2.74012 R20 2.69122 -0.00004 -0.00003 -0.00003 -0.00005 2.69117 A1 2.06869 -0.00001 -0.00001 -0.00005 -0.00006 2.06863 A2 2.09670 -0.00002 0.00001 -0.00002 -0.00001 2.09670 A3 2.11106 0.00002 -0.00002 0.00007 0.00005 2.11111 A4 2.15106 0.00003 0.00000 0.00011 0.00012 2.15118 A5 2.01834 -0.00002 0.00002 -0.00003 -0.00002 2.01833 A6 2.11372 -0.00001 -0.00003 -0.00008 -0.00010 2.11362 A7 2.15840 0.00001 -0.00003 -0.00002 -0.00005 2.15835 A8 2.02179 -0.00003 0.00003 0.00001 0.00003 2.02182 A9 2.10279 0.00003 0.00001 0.00002 0.00003 2.10282 A10 2.08053 -0.00002 -0.00001 -0.00010 -0.00011 2.08042 A11 2.07060 -0.00006 0.00001 -0.00005 -0.00004 2.07057 A12 2.12175 0.00007 0.00000 0.00016 0.00016 2.12191 A13 2.15441 0.00000 -0.00002 0.00000 -0.00002 2.15439 A14 2.15804 0.00000 0.00000 -0.00001 -0.00001 2.15803 A15 1.97068 0.00000 0.00002 0.00002 0.00003 1.97071 A16 2.15325 -0.00001 -0.00001 -0.00005 -0.00006 2.15319 A17 2.15733 0.00000 0.00000 0.00002 0.00002 2.15735 A18 1.97260 0.00000 0.00001 0.00003 0.00004 1.97264 A19 2.10712 0.00009 0.00015 0.00014 0.00030 2.10742 A20 2.03935 -0.00006 -0.00010 -0.00022 -0.00033 2.03902 A21 1.55406 -0.00016 -0.00035 -0.00036 -0.00071 1.55335 A22 2.11909 -0.00001 0.00001 0.00013 0.00015 2.11924 A23 1.66491 -0.00009 0.00003 0.00027 0.00030 1.66522 A24 1.66603 0.00018 -0.00002 -0.00019 -0.00022 1.66581 A25 2.11595 0.00004 0.00000 -0.00005 -0.00005 2.11590 A26 2.10335 0.00000 0.00010 0.00008 0.00018 2.10353 A27 2.03304 -0.00004 -0.00001 -0.00011 -0.00012 2.03292 A28 2.06989 -0.00054 -0.00003 -0.00016 -0.00019 2.06970 A29 2.28227 -0.00007 0.00007 -0.00029 -0.00023 2.28204 D1 0.02123 0.00004 -0.00037 -0.00027 -0.00064 0.02059 D2 3.01156 -0.00001 -0.00039 -0.00017 -0.00055 3.01101 D3 -2.99715 0.00008 -0.00023 -0.00025 -0.00048 -2.99763 D4 -0.00683 0.00003 -0.00024 -0.00015 -0.00039 -0.00722 D5 -0.37633 -0.00005 0.00024 -0.00042 -0.00018 -0.37651 D6 3.03882 -0.00002 -0.00013 -0.00006 -0.00019 3.03863 D7 2.89150 0.00000 0.00039 -0.00039 0.00000 2.89150 D8 0.02347 0.00003 0.00002 -0.00003 -0.00002 0.02345 D9 0.08205 -0.00004 -0.00147 -0.00153 -0.00300 0.07904 D10 -3.08129 0.00000 -0.00118 -0.00124 -0.00242 -3.08371 D11 -3.04747 -0.00008 -0.00108 -0.00173 -0.00280 -3.05027 D12 0.07238 -0.00004 -0.00078 -0.00144 -0.00222 0.07016 D13 -3.12857 -0.00002 0.00035 -0.00048 -0.00014 -3.12870 D14 -0.00018 -0.00001 -0.00010 0.00027 0.00018 0.00000 D15 0.00031 0.00002 -0.00007 -0.00028 -0.00035 -0.00004 D16 3.12870 0.00003 -0.00052 0.00048 -0.00004 3.12866 D17 0.32619 0.00005 0.00030 0.00124 0.00153 0.32772 D18 -3.07846 0.00003 0.00067 0.00092 0.00159 -3.07688 D19 -2.80361 0.00002 0.00069 0.00104 0.00173 -2.80188 D20 0.07492 -0.00001 0.00106 0.00073 0.00178 0.07671 D21 -3.13403 0.00002 0.00000 0.00006 0.00006 -3.13398 D22 0.00987 0.00001 0.00016 -0.00034 -0.00018 0.00968 D23 0.03027 -0.00003 -0.00031 -0.00024 -0.00056 0.02971 D24 -3.10902 -0.00003 -0.00015 -0.00064 -0.00080 -3.10981 D25 -0.44743 0.00001 0.00078 0.00096 0.00174 -0.44569 D26 2.89199 -0.00007 0.00041 0.00066 0.00107 2.89307 D27 1.22292 -0.00019 0.00062 0.00107 0.00168 1.22461 D28 2.67317 0.00005 0.00107 0.00124 0.00231 2.67547 D29 -0.27060 -0.00003 0.00070 0.00094 0.00164 -0.26896 D30 -1.93967 -0.00015 0.00090 0.00135 0.00225 -1.93742 D31 0.42417 -0.00001 -0.00027 -0.00013 -0.00039 0.42378 D32 -2.92437 0.00007 0.00012 0.00014 0.00026 -2.92411 D33 -1.18318 0.00023 0.00011 0.00012 0.00023 -1.18296 D34 -2.87242 -0.00006 -0.00028 -0.00004 -0.00032 -2.87274 D35 0.06222 0.00001 0.00010 0.00023 0.00032 0.06255 D36 1.80341 0.00017 0.00009 0.00020 0.00029 1.80370 D37 -1.18271 -0.00003 -0.00008 -0.00005 -0.00013 -1.18284 D38 0.92530 0.00004 0.00004 0.00007 0.00011 0.92541 D39 3.06054 0.00004 0.00005 0.00022 0.00027 3.06081 D40 -1.89820 -0.00001 -0.00040 -0.00029 -0.00069 -1.89890 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006916 0.001800 NO RMS Displacement 0.001759 0.001200 NO Predicted change in Energy=-1.600736D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451116 0.683144 0.170671 2 6 0 -4.192855 -0.347980 -1.266872 3 6 0 -4.651577 1.018733 -1.635103 4 6 0 -2.863908 1.996619 -0.214184 5 1 0 -4.543306 -2.454453 -1.314008 6 1 0 -1.662420 0.582811 0.918920 7 6 0 -4.867313 -1.462412 -1.589498 8 6 0 -5.819107 1.272039 -2.243759 9 1 0 -2.372880 2.857677 0.229701 10 1 0 -6.144534 2.266176 -2.515208 11 1 0 -6.532460 0.505774 -2.512036 12 1 0 -5.795393 -1.461357 -2.140916 13 6 0 -3.740098 2.130010 -1.261549 14 1 0 -3.930945 3.099998 -1.723652 15 6 0 -2.935058 -0.413820 -0.495995 16 1 0 -2.552866 -1.411664 -0.272454 17 8 0 -2.434523 1.490720 -2.686584 18 16 0 -1.766237 0.218301 -2.494565 19 8 0 -0.408352 -0.081552 -2.187462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482620 0.000000 3 C 2.866263 1.487926 0.000000 4 C 1.429590 2.893336 2.484155 0.000000 5 H 4.052905 2.135946 3.489677 4.882830 0.000000 6 H 1.091781 3.470903 3.955770 2.174017 4.744517 7 C 3.679621 1.341991 2.490925 4.227294 1.079361 8 C 4.185645 2.494687 1.340803 3.657511 4.047079 9 H 2.176740 3.978476 3.471550 1.086077 5.942433 10 H 4.833350 3.493022 2.135327 4.016202 5.127490 11 H 4.887304 2.784435 2.137723 4.578320 3.762306 12 H 4.596357 2.138150 2.777590 4.925798 1.799372 13 C 2.409595 2.519018 1.485016 1.372033 4.654589 14 H 3.408744 3.487950 2.204272 2.152790 5.603099 15 C 1.371850 1.476699 2.509225 2.427900 2.723928 16 H 2.143579 2.193139 3.488299 3.422942 2.476711 17 O 2.969236 2.913440 2.498742 2.559896 4.679244 18 S 2.790810 2.777837 3.115213 3.093126 4.031059 19 O 3.212233 3.903965 4.418222 3.773907 4.846796 6 7 8 9 10 6 H 0.000000 7 C 4.554827 0.000000 8 C 5.268360 2.968365 0.000000 9 H 2.480885 5.309882 4.528656 0.000000 10 H 5.892054 4.048531 1.080693 4.702103 0.000000 11 H 5.957742 2.738165 1.080744 5.509144 1.802641 12 H 5.533777 1.079534 2.735433 5.998955 3.762512 13 C 3.386003 3.779374 2.454206 2.150025 2.715054 14 H 4.297165 4.659439 2.679011 2.510353 2.494353 15 C 2.148225 2.455383 3.770217 3.397848 4.643311 16 H 2.488011 2.663428 4.664401 4.302537 5.608613 17 O 3.797382 3.980334 3.420427 3.221349 3.794060 18 S 3.434462 3.641513 4.195118 3.841347 4.833602 19 O 3.415213 4.706026 5.577781 4.282652 6.206693 11 12 13 14 15 11 H 0.000000 12 H 2.133214 0.000000 13 C 3.463979 4.230300 0.000000 14 H 3.757583 4.945324 1.091255 0.000000 15 C 4.225088 3.461879 2.775831 3.853031 0.000000 16 H 4.952723 3.742673 3.864102 4.935603 1.091666 17 O 4.218255 4.506435 2.035668 2.399227 2.945589 18 S 4.774917 4.379544 3.011825 3.685708 2.400000 19 O 6.160763 5.561137 4.104736 4.769281 3.058711 16 17 18 19 16 H 0.000000 17 O 3.777018 0.000000 18 S 2.865894 1.450010 0.000000 19 O 3.167869 2.612763 1.424106 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 -0.546189 -0.436227 1.745134 2 6 0 1.045622 0.907424 0.394526 3 6 0 1.561228 -0.357229 -0.196005 4 6 0 -0.080436 -1.648954 1.148397 5 1 0 1.268996 3.016728 0.645933 6 1 0 -1.294487 -0.499004 2.537658 7 6 0 1.633847 2.099374 0.209625 8 6 0 2.704139 -0.440682 -0.892095 9 1 0 -0.493606 -2.596362 1.481973 10 1 0 3.070763 -1.360602 -1.324795 11 1 0 3.354645 0.402258 -1.077309 12 1 0 2.526712 2.240619 -0.380490 13 6 0 0.739571 -1.569258 0.051259 14 1 0 0.959559 -2.446407 -0.559522 15 6 0 -0.166844 0.776128 1.227190 16 1 0 -0.593046 1.702940 1.615912 17 8 0 -0.681908 -0.816642 -1.196503 18 16 0 -1.411113 0.366783 -0.783838 19 8 0 -2.764012 0.527623 -0.369266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5226187 0.9350387 0.8589421 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 346.8220882068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000522 -0.000027 0.000249 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.498814441193E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042655 -0.000076768 0.000035030 2 6 -0.000043212 -0.000005742 -0.000014156 3 6 -0.000018456 0.000000163 -0.000010846 4 6 -0.000024098 0.000097252 -0.000000990 5 1 -0.000004824 0.000002788 0.000002457 6 1 -0.000009335 0.000015488 0.000003468 7 6 0.000010945 -0.000008953 0.000002579 8 6 -0.000005426 -0.000019870 -0.000006437 9 1 0.000007962 -0.000013838 0.000010196 10 1 -0.000003626 0.000005228 0.000005647 11 1 0.000004522 0.000004722 -0.000002327 12 1 -0.000004334 0.000000580 -0.000000807 13 6 -0.006038859 0.002978239 0.006635499 14 1 -0.000011328 0.000000231 -0.000006739 15 6 -0.002162783 -0.001187501 0.003742158 16 1 -0.000006244 -0.000003009 0.000003293 17 8 0.006088309 -0.002965143 -0.006638324 18 16 0.002180632 0.001156185 -0.003763679 19 8 -0.000002503 0.000019949 0.000003976 ------------------------------------------------------------------- Cartesian Forces: Max 0.006638324 RMS 0.001963111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009316626 RMS 0.001109468 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 7 6 8 9 10 11 12 13 14 15 16 DE= -1.91D-07 DEPred=-1.60D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 7.96D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 1 1 0 1 1 0 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00194 0.00939 0.01169 0.01456 0.01778 Eigenvalues --- 0.01856 0.02105 0.02537 0.02769 0.02806 Eigenvalues --- 0.02936 0.03046 0.03377 0.03803 0.05549 Eigenvalues --- 0.08429 0.10224 0.14253 0.15607 0.15857 Eigenvalues --- 0.15984 0.15997 0.16001 0.16013 0.18679 Eigenvalues --- 0.19790 0.20759 0.22558 0.24703 0.25104 Eigenvalues --- 0.25403 0.29834 0.30870 0.32673 0.32936 Eigenvalues --- 0.34006 0.34829 0.35574 0.35792 0.35823 Eigenvalues --- 0.35912 0.35992 0.36057 0.45569 0.48843 Eigenvalues --- 0.58134 0.59035 0.68768 0.902331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.49262914D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29721 -0.30161 -0.05382 0.02660 0.03161 Iteration 1 RMS(Cart)= 0.00059577 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70153 0.00004 0.00009 0.00006 0.00015 2.70169 R2 2.06317 -0.00001 -0.00001 0.00000 -0.00002 2.06315 R3 2.59242 0.00001 -0.00004 0.00009 0.00004 2.59247 R4 2.81177 -0.00002 -0.00001 0.00001 0.00001 2.81178 R5 2.53600 0.00000 -0.00001 0.00001 -0.00001 2.53599 R6 2.79056 0.00003 0.00005 0.00005 0.00010 2.79065 R7 2.53375 0.00000 0.00001 0.00000 0.00000 2.53375 R8 2.80627 0.00001 0.00003 0.00005 0.00009 2.80636 R9 2.05239 0.00000 -0.00003 0.00000 -0.00003 2.05236 R10 2.59277 -0.00001 -0.00004 -0.00001 -0.00004 2.59272 R11 2.03970 0.00000 0.00001 -0.00001 0.00000 2.03970 R12 2.04002 0.00000 0.00000 0.00001 0.00001 2.04003 R13 2.04221 0.00000 0.00002 0.00000 0.00002 2.04223 R14 2.04231 -0.00001 -0.00002 -0.00001 -0.00003 2.04229 R15 2.06217 0.00001 0.00006 -0.00001 0.00005 2.06222 R16 3.84685 0.00932 0.00000 0.00000 0.00000 3.84685 R17 2.06295 0.00000 0.00006 -0.00002 0.00003 2.06298 R18 4.53534 0.00471 0.00000 0.00000 0.00000 4.53534 R19 2.74012 0.00002 0.00007 -0.00003 0.00004 2.74016 R20 2.69117 -0.00001 -0.00004 0.00004 0.00000 2.69117 A1 2.06863 -0.00001 -0.00008 -0.00003 -0.00011 2.06852 A2 2.09670 -0.00002 -0.00001 -0.00002 -0.00003 2.09667 A3 2.11111 0.00002 0.00008 0.00006 0.00015 2.11126 A4 2.15118 0.00001 0.00005 0.00003 0.00007 2.15125 A5 2.01833 -0.00001 -0.00002 -0.00002 -0.00004 2.01828 A6 2.11362 0.00000 -0.00002 -0.00001 -0.00003 2.11358 A7 2.15835 0.00001 -0.00004 -0.00001 -0.00005 2.15830 A8 2.02182 -0.00003 0.00001 0.00000 0.00000 2.02182 A9 2.10282 0.00003 0.00004 0.00002 0.00005 2.10287 A10 2.08042 -0.00001 -0.00013 0.00000 -0.00013 2.08029 A11 2.07057 -0.00005 -0.00003 -0.00004 -0.00007 2.07050 A12 2.12191 0.00005 0.00014 0.00005 0.00019 2.12210 A13 2.15439 0.00000 0.00001 0.00000 0.00001 2.15439 A14 2.15803 0.00000 -0.00002 0.00000 -0.00002 2.15801 A15 1.97071 0.00000 0.00001 -0.00001 0.00001 1.97072 A16 2.15319 0.00000 -0.00003 -0.00001 -0.00003 2.15316 A17 2.15735 0.00000 0.00001 0.00001 0.00002 2.15737 A18 1.97264 0.00000 0.00001 0.00000 0.00001 1.97265 A19 2.10742 0.00008 0.00007 0.00003 0.00010 2.10752 A20 2.03902 -0.00004 -0.00017 -0.00002 -0.00019 2.03883 A21 1.55335 -0.00013 -0.00016 -0.00001 -0.00017 1.55318 A22 2.11924 -0.00003 0.00013 -0.00003 0.00010 2.11934 A23 1.66522 -0.00012 0.00008 0.00016 0.00024 1.66545 A24 1.66581 0.00019 -0.00010 -0.00003 -0.00013 1.66569 A25 2.11590 0.00003 0.00003 -0.00005 -0.00002 2.11588 A26 2.10353 -0.00002 0.00006 -0.00001 0.00005 2.10357 A27 2.03292 -0.00002 -0.00009 0.00000 -0.00009 2.03283 A28 2.06970 -0.00055 0.00000 -0.00011 -0.00011 2.06959 A29 2.28204 -0.00005 -0.00014 -0.00022 -0.00037 2.28167 D1 0.02059 0.00004 0.00005 -0.00005 0.00000 0.02059 D2 3.01101 -0.00001 -0.00005 0.00001 -0.00004 3.01097 D3 -2.99763 0.00008 0.00010 -0.00023 -0.00013 -2.99777 D4 -0.00722 0.00003 0.00000 -0.00017 -0.00017 -0.00739 D5 -0.37651 -0.00004 -0.00005 -0.00015 -0.00020 -0.37671 D6 3.03863 -0.00001 -0.00002 0.00010 0.00008 3.03871 D7 2.89150 -0.00001 0.00002 -0.00033 -0.00031 2.89119 D8 0.02345 0.00003 0.00005 -0.00008 -0.00003 0.02342 D9 0.07904 -0.00004 -0.00037 -0.00065 -0.00102 0.07802 D10 -3.08371 0.00000 -0.00032 -0.00059 -0.00091 -3.08462 D11 -3.05027 -0.00008 -0.00031 -0.00048 -0.00079 -3.05106 D12 0.07016 -0.00004 -0.00026 -0.00042 -0.00068 0.06948 D13 -3.12870 -0.00001 0.00004 0.00025 0.00029 -3.12842 D14 0.00000 -0.00002 0.00012 -0.00011 0.00001 0.00001 D15 -0.00004 0.00002 -0.00003 0.00007 0.00004 0.00001 D16 3.12866 0.00002 0.00005 -0.00028 -0.00023 3.12844 D17 0.32772 0.00005 0.00018 0.00045 0.00063 0.32835 D18 -3.07688 0.00002 0.00017 0.00021 0.00038 -3.07649 D19 -2.80188 0.00002 0.00024 0.00061 0.00085 -2.80103 D20 0.07671 -0.00001 0.00024 0.00037 0.00060 0.07731 D21 -3.13398 0.00001 -0.00010 -0.00014 -0.00024 -3.13421 D22 0.00968 0.00002 -0.00016 0.00000 -0.00016 0.00952 D23 0.02971 -0.00003 -0.00016 -0.00019 -0.00035 0.02936 D24 -3.10981 -0.00002 -0.00021 -0.00006 -0.00027 -3.11008 D25 -0.44569 0.00000 0.00022 0.00011 0.00033 -0.44535 D26 2.89307 -0.00006 0.00003 0.00026 0.00028 2.89335 D27 1.22461 -0.00021 0.00022 0.00030 0.00052 1.22513 D28 2.67547 0.00004 0.00027 0.00017 0.00044 2.67591 D29 -0.26896 -0.00003 0.00007 0.00031 0.00039 -0.26857 D30 -1.93742 -0.00017 0.00027 0.00035 0.00062 -1.93680 D31 0.42378 0.00000 -0.00009 0.00019 0.00010 0.42388 D32 -2.92411 0.00007 0.00008 0.00004 0.00011 -2.92400 D33 -1.18296 0.00022 0.00004 0.00010 0.00014 -1.18282 D34 -2.87274 -0.00006 -0.00022 0.00025 0.00003 -2.87271 D35 0.06255 0.00001 -0.00005 0.00010 0.00005 0.06260 D36 1.80370 0.00016 -0.00009 0.00016 0.00007 1.80377 D37 -1.18284 -0.00002 -0.00009 -0.00008 -0.00017 -1.18302 D38 0.92541 0.00004 -0.00004 -0.00005 -0.00008 0.92532 D39 3.06081 0.00003 0.00010 -0.00006 0.00004 3.06085 D40 -1.89890 0.00001 -0.00012 0.00047 0.00035 -1.89854 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002084 0.001800 NO RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-4.272981D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450946 0.682903 0.170594 2 6 0 -4.192904 -0.348061 -1.266886 3 6 0 -4.651472 1.018680 -1.635222 4 6 0 -2.863942 1.996500 -0.213928 5 1 0 -4.543905 -2.454466 -1.313044 6 1 0 -1.662255 0.582594 0.918840 7 6 0 -4.867726 -1.462457 -1.588866 8 6 0 -5.818749 1.271953 -2.244379 9 1 0 -2.372982 2.857409 0.230283 10 1 0 -6.144178 2.266131 -2.515719 11 1 0 -6.531886 0.505674 -2.513138 12 1 0 -5.796077 -1.461366 -2.139836 13 6 0 -3.740073 2.129961 -1.261302 14 1 0 -3.931080 3.099976 -1.723339 15 6 0 -2.934855 -0.413950 -0.496327 16 1 0 -2.552627 -1.411862 -0.273062 17 8 0 -2.434699 1.491074 -2.686702 18 16 0 -1.766286 0.218665 -2.494888 19 8 0 -0.408306 -0.080593 -2.187632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482671 0.000000 3 C 2.866363 1.487931 0.000000 4 C 1.429671 2.893412 2.484246 0.000000 5 H 4.052746 2.135948 3.489715 4.882770 0.000000 6 H 1.091773 3.470981 3.955860 2.174016 4.744360 7 C 3.679551 1.341988 2.490974 4.227291 1.079361 8 C 4.185830 2.494656 1.340804 3.657675 4.047074 9 H 2.176722 3.978527 3.471679 1.086062 5.942289 10 H 4.833513 3.493001 2.135318 4.016328 5.127508 11 H 4.887525 2.784393 2.137725 4.578509 3.762277 12 H 4.596290 2.138142 2.777658 4.925787 1.799379 13 C 2.409596 2.519063 1.485062 1.372010 4.654653 14 H 3.408815 3.487960 2.204206 2.152851 5.603189 15 C 1.371874 1.476750 2.509240 2.427972 2.723927 16 H 2.143645 2.193141 3.488290 3.423061 2.476646 17 O 2.969435 2.913688 2.498569 2.560140 4.680061 18 S 2.790891 2.778064 3.115019 3.093271 4.032066 19 O 3.211936 3.904164 4.417920 3.773589 4.848026 6 7 8 9 10 6 H 0.000000 7 C 4.554763 0.000000 8 C 5.268550 2.968357 0.000000 9 H 2.480731 5.309830 4.528900 0.000000 10 H 5.892209 4.048550 1.080703 4.702346 0.000000 11 H 5.957995 2.738111 1.080731 5.509402 1.802646 12 H 5.533693 1.079539 2.735412 5.998906 3.762539 13 C 3.385955 3.779465 2.454284 2.150105 2.715110 14 H 4.297196 4.659526 2.678889 2.510608 2.494187 15 C 2.148327 2.455402 3.770252 3.397860 4.643332 16 H 2.488222 2.663377 4.664387 4.302593 5.608599 17 O 3.797623 3.980980 3.419862 3.221721 3.793439 18 S 3.434648 3.642248 4.194595 3.841564 4.833062 19 O 3.415021 4.706855 5.577230 4.282303 6.206044 11 12 13 14 15 11 H 0.000000 12 H 2.133077 0.000000 13 C 3.464046 4.230437 0.000000 14 H 3.757443 4.945455 1.091280 0.000000 15 C 4.225148 3.461906 2.775796 3.853012 0.000000 16 H 4.952716 3.742628 3.864085 4.935598 1.091684 17 O 4.217591 4.507197 2.035668 2.399123 2.945677 18 S 4.774270 4.380385 3.011747 3.685590 2.400000 19 O 6.160186 5.562094 4.104304 4.768808 3.058608 16 17 18 19 16 H 0.000000 17 O 3.777116 0.000000 18 S 2.865914 1.450032 0.000000 19 O 3.167959 2.612562 1.424104 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 -0.546416 -0.434751 1.745469 2 6 0 1.046041 0.907425 0.394062 3 6 0 1.560961 -0.357760 -0.195939 4 6 0 -0.080942 -1.648127 1.149639 5 1 0 1.270853 3.016602 0.645267 6 1 0 -1.294674 -0.496845 2.538074 7 6 0 1.635112 2.098944 0.209104 8 6 0 2.703507 -0.441930 -0.892545 9 1 0 -0.494374 -2.595096 1.484086 10 1 0 3.069756 -1.362276 -1.324685 11 1 0 3.354077 0.400731 -1.078717 12 1 0 2.528286 2.239453 -0.380728 13 6 0 0.738960 -1.569395 0.052383 14 1 0 0.958731 -2.446978 -0.557898 15 6 0 -0.166686 0.777110 1.226590 16 1 0 -0.592559 1.704397 1.614592 17 8 0 -0.682119 -0.817225 -1.196103 18 16 0 -1.410979 0.366709 -0.784208 19 8 0 -2.763837 0.527672 -0.369553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5224941 0.9349944 0.8589963 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 346.8201987528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000294 -0.000012 0.000156 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.498809433310E-02 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000134 -0.000047195 0.000002623 2 6 -0.000007260 0.000006802 0.000005353 3 6 0.000000808 -0.000003765 -0.000005533 4 6 0.000000533 0.000020697 0.000007484 5 1 -0.000000172 0.000002755 -0.000005005 6 1 -0.000006051 0.000004076 -0.000004223 7 6 0.000002862 -0.000001798 0.000012776 8 6 0.000000022 -0.000002266 0.000004020 9 1 0.000003197 -0.000003696 0.000001937 10 1 -0.000001175 0.000000182 0.000000069 11 1 0.000000500 0.000000979 -0.000001786 12 1 0.000000268 -0.000000557 -0.000004666 13 6 -0.006081177 0.002979328 0.006610654 14 1 -0.000001929 -0.000002235 0.000007313 15 6 -0.002173311 -0.001173680 0.003749079 16 1 -0.000002807 0.000011191 0.000002107 17 8 0.006078511 -0.002967419 -0.006632766 18 16 0.002168808 0.001173916 -0.003754486 19 8 0.000018507 0.000002684 0.000005050 ------------------------------------------------------------------- Cartesian Forces: Max 0.006632766 RMS 0.001963007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009313800 RMS 0.001108716 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 7 6 8 9 10 11 12 13 14 15 16 17 DE= -5.01D-08 DEPred=-4.27D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.66D-03 DXMaxT set to 3.57D-01 ITU= 0 0 0 1 1 1 0 1 1 0 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00192 0.00945 0.01164 0.01467 0.01785 Eigenvalues --- 0.01865 0.02110 0.02607 0.02748 0.02794 Eigenvalues --- 0.02933 0.03047 0.03311 0.03755 0.05532 Eigenvalues --- 0.08195 0.10098 0.13877 0.15572 0.15862 Eigenvalues --- 0.15981 0.15998 0.16002 0.16010 0.17665 Eigenvalues --- 0.19647 0.20668 0.22383 0.24714 0.25046 Eigenvalues --- 0.25403 0.29853 0.31431 0.32796 0.33045 Eigenvalues --- 0.34320 0.35216 0.35783 0.35825 0.35902 Eigenvalues --- 0.35956 0.36020 0.36525 0.45843 0.48576 Eigenvalues --- 0.57995 0.59007 0.66977 0.912061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.46421022D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02088 0.10157 -0.24348 0.09533 0.02571 Iteration 1 RMS(Cart)= 0.00004864 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70169 -0.00001 0.00004 0.00001 0.00005 2.70174 R2 2.06315 -0.00001 -0.00001 -0.00002 -0.00002 2.06313 R3 2.59247 -0.00003 -0.00002 -0.00005 -0.00007 2.59239 R4 2.81178 -0.00003 0.00001 -0.00003 -0.00001 2.81177 R5 2.53599 0.00000 0.00000 -0.00001 -0.00001 2.53598 R6 2.79065 -0.00001 0.00001 -0.00001 0.00001 2.79066 R7 2.53375 0.00000 0.00000 0.00000 0.00000 2.53375 R8 2.80636 -0.00002 0.00002 -0.00001 0.00001 2.80637 R9 2.05236 0.00000 -0.00001 0.00000 -0.00001 2.05235 R10 2.59272 -0.00001 0.00000 0.00003 0.00004 2.59276 R11 2.03970 0.00000 0.00000 -0.00001 -0.00001 2.03969 R12 2.04003 0.00000 0.00000 0.00000 0.00001 2.04004 R13 2.04223 0.00000 0.00000 0.00000 0.00000 2.04224 R14 2.04229 0.00000 -0.00001 0.00000 0.00000 2.04228 R15 2.06222 0.00000 0.00001 -0.00002 -0.00001 2.06221 R16 3.84685 0.00931 0.00000 0.00000 0.00000 3.84685 R17 2.06298 -0.00001 0.00001 -0.00003 -0.00002 2.06296 R18 4.53534 0.00470 0.00000 0.00000 0.00000 4.53534 R19 2.74016 0.00003 0.00002 0.00002 0.00004 2.74020 R20 2.69117 0.00002 -0.00001 0.00003 0.00002 2.69119 A1 2.06852 0.00000 -0.00002 -0.00001 -0.00004 2.06849 A2 2.09667 -0.00001 -0.00001 0.00000 -0.00001 2.09666 A3 2.11126 0.00001 0.00003 0.00001 0.00004 2.11130 A4 2.15125 0.00001 0.00002 -0.00001 0.00001 2.15126 A5 2.01828 -0.00001 -0.00001 0.00002 0.00001 2.01829 A6 2.11358 0.00000 -0.00001 -0.00001 -0.00002 2.11356 A7 2.15830 0.00002 0.00000 0.00000 -0.00001 2.15829 A8 2.02182 -0.00004 0.00000 -0.00001 -0.00001 2.02181 A9 2.10287 0.00002 0.00001 0.00001 0.00002 2.10289 A10 2.08029 0.00000 -0.00004 -0.00001 -0.00005 2.08024 A11 2.07050 -0.00004 -0.00001 0.00000 -0.00001 2.07049 A12 2.12210 0.00003 0.00005 0.00001 0.00006 2.12215 A13 2.15439 0.00000 0.00001 0.00001 0.00001 2.15441 A14 2.15801 0.00000 0.00000 0.00000 -0.00001 2.15800 A15 1.97072 0.00000 0.00000 -0.00001 0.00000 1.97071 A16 2.15316 0.00000 -0.00001 0.00001 0.00000 2.15316 A17 2.15737 0.00000 0.00000 0.00000 0.00001 2.15738 A18 1.97265 0.00000 0.00000 -0.00001 -0.00001 1.97265 A19 2.10752 0.00007 -0.00001 -0.00001 -0.00002 2.10750 A20 2.03883 -0.00002 -0.00004 0.00003 -0.00001 2.03882 A21 1.55318 -0.00013 0.00001 -0.00002 -0.00001 1.55317 A22 2.11934 -0.00003 0.00004 -0.00003 0.00001 2.11935 A23 1.66545 -0.00013 0.00003 0.00002 0.00006 1.66551 A24 1.66569 0.00020 -0.00003 0.00005 0.00002 1.66571 A25 2.11588 0.00003 0.00000 -0.00001 -0.00001 2.11587 A26 2.10357 -0.00002 0.00001 -0.00003 -0.00002 2.10355 A27 2.03283 -0.00001 -0.00003 0.00003 0.00000 2.03284 A28 2.06959 -0.00054 0.00000 -0.00001 -0.00001 2.06958 A29 2.28167 -0.00002 -0.00007 -0.00007 -0.00014 2.28153 D1 0.02059 0.00004 0.00007 -0.00004 0.00003 0.02062 D2 3.01097 -0.00001 0.00008 -0.00008 0.00000 3.01097 D3 -2.99777 0.00008 0.00005 0.00002 0.00008 -2.99769 D4 -0.00739 0.00003 0.00007 -0.00002 0.00005 -0.00734 D5 -0.37671 -0.00004 -0.00010 -0.00004 -0.00013 -0.37684 D6 3.03871 -0.00002 -0.00002 0.00001 -0.00001 3.03870 D7 2.89119 0.00000 -0.00011 0.00003 -0.00008 2.89111 D8 0.02342 0.00003 -0.00003 0.00008 0.00005 0.02347 D9 0.07802 -0.00004 0.00015 -0.00011 0.00004 0.07806 D10 -3.08462 0.00000 0.00013 -0.00015 -0.00002 -3.08463 D11 -3.05106 -0.00007 0.00007 -0.00007 0.00000 -3.05106 D12 0.06948 -0.00004 0.00006 -0.00011 -0.00006 0.06942 D13 -3.12842 -0.00002 -0.00007 0.00000 -0.00007 -3.12849 D14 0.00001 -0.00002 0.00006 -0.00001 0.00005 0.00006 D15 0.00001 0.00002 0.00001 -0.00004 -0.00003 -0.00002 D16 3.12844 0.00002 0.00014 -0.00005 0.00009 3.12853 D17 0.32835 0.00005 0.00003 0.00011 0.00014 0.32849 D18 -3.07649 0.00002 -0.00004 0.00006 0.00002 -3.07648 D19 -2.80103 0.00001 -0.00005 0.00015 0.00010 -2.80093 D20 0.07731 -0.00001 -0.00012 0.00009 -0.00002 0.07729 D21 -3.13421 0.00002 -0.00002 -0.00007 -0.00009 -3.13430 D22 0.00952 0.00002 -0.00008 0.00000 -0.00008 0.00944 D23 0.02936 -0.00002 0.00000 -0.00003 -0.00003 0.02933 D24 -3.11008 -0.00002 -0.00007 0.00005 -0.00002 -3.11011 D25 -0.44535 0.00001 -0.00008 0.00007 -0.00001 -0.44536 D26 2.89335 -0.00006 -0.00006 0.00013 0.00007 2.89342 D27 1.22513 -0.00022 -0.00004 0.00008 0.00005 1.22517 D28 2.67591 0.00004 -0.00009 0.00003 -0.00007 2.67585 D29 -0.26857 -0.00002 -0.00007 0.00009 0.00001 -0.26856 D30 -1.93680 -0.00018 -0.00005 0.00004 -0.00001 -1.93680 D31 0.42388 0.00000 0.00002 0.00000 0.00003 0.42390 D32 -2.92400 0.00007 -0.00001 -0.00005 -0.00006 -2.92406 D33 -1.18282 0.00021 -0.00001 0.00002 0.00000 -1.18282 D34 -2.87271 -0.00006 0.00003 -0.00004 -0.00001 -2.87272 D35 0.06260 0.00001 -0.00001 -0.00009 -0.00010 0.06250 D36 1.80377 0.00016 -0.00001 -0.00003 -0.00004 1.80374 D37 -1.18302 -0.00001 0.00000 0.00001 0.00000 -1.18301 D38 0.92532 0.00004 -0.00001 0.00000 -0.00001 0.92531 D39 3.06085 0.00002 0.00003 -0.00002 0.00001 3.06087 D40 -1.89854 0.00000 0.00001 0.00004 0.00005 -1.89849 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-6.431568D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4297 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3719 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4879 -DE/DX = 0.0 ! ! R5 R(2,7) 1.342 -DE/DX = 0.0 ! ! R6 R(2,15) 1.4768 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3408 -DE/DX = 0.0 ! ! R8 R(3,13) 1.4851 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(4,13) 1.372 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0794 -DE/DX = 0.0 ! ! R12 R(7,12) 1.0795 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0807 -DE/DX = 0.0 ! ! R14 R(8,11) 1.0807 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0913 -DE/DX = 0.0 ! ! R16 R(13,17) 2.0357 -DE/DX = 0.0093 ! ! R17 R(15,16) 1.0917 -DE/DX = 0.0 ! ! R18 R(15,18) 2.4 -DE/DX = 0.0047 ! ! R19 R(17,18) 1.45 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4241 -DE/DX = 0.0 ! ! A1 A(4,1,6) 118.5177 -DE/DX = 0.0 ! ! A2 A(4,1,15) 120.1303 -DE/DX = 0.0 ! ! A3 A(6,1,15) 120.9661 -DE/DX = 0.0 ! ! A4 A(3,2,7) 123.2575 -DE/DX = 0.0 ! ! A5 A(3,2,15) 115.6392 -DE/DX = 0.0 ! ! A6 A(7,2,15) 121.0994 -DE/DX = 0.0 ! ! A7 A(2,3,8) 123.6614 -DE/DX = 0.0 ! ! A8 A(2,3,13) 115.8418 -DE/DX = 0.0 ! ! A9 A(8,3,13) 120.4858 -DE/DX = 0.0 ! ! A10 A(1,4,9) 119.1919 -DE/DX = 0.0 ! ! A11 A(1,4,13) 118.6308 -DE/DX = 0.0 ! ! A12 A(9,4,13) 121.5873 -DE/DX = 0.0 ! ! A13 A(2,7,5) 123.4377 -DE/DX = 0.0 ! ! A14 A(2,7,12) 123.6448 -DE/DX = 0.0 ! ! A15 A(5,7,12) 112.9138 -DE/DX = 0.0 ! ! A16 A(3,8,10) 123.3669 -DE/DX = 0.0 ! ! A17 A(3,8,11) 123.6084 -DE/DX = 0.0 ! ! A18 A(10,8,11) 113.0247 -DE/DX = 0.0 ! ! A19 A(3,13,4) 120.7519 -DE/DX = 0.0001 ! ! A20 A(3,13,14) 116.8163 -DE/DX = 0.0 ! ! A21 A(3,13,17) 88.9907 -DE/DX = -0.0001 ! ! A22 A(4,13,14) 121.4292 -DE/DX = 0.0 ! ! A23 A(4,13,17) 95.4235 -DE/DX = -0.0001 ! ! A24 A(14,13,17) 95.4367 -DE/DX = 0.0002 ! ! A25 A(1,15,2) 121.2309 -DE/DX = 0.0 ! ! A26 A(1,15,16) 120.5259 -DE/DX = 0.0 ! ! A27 A(2,15,16) 116.4728 -DE/DX = 0.0 ! ! A28 A(13,17,18) 118.579 -DE/DX = -0.0005 ! ! A29 A(17,18,19) 130.7302 -DE/DX = 0.0 ! ! D1 D(6,1,4,9) 1.1795 -DE/DX = 0.0 ! ! D2 D(6,1,4,13) 172.5157 -DE/DX = 0.0 ! ! D3 D(15,1,4,9) -171.7594 -DE/DX = 0.0001 ! ! D4 D(15,1,4,13) -0.4232 -DE/DX = 0.0 ! ! D5 D(4,1,15,2) -21.5838 -DE/DX = 0.0 ! ! D6 D(4,1,15,16) 174.1051 -DE/DX = 0.0 ! ! D7 D(6,1,15,2) 165.6527 -DE/DX = 0.0 ! ! D8 D(6,1,15,16) 1.3417 -DE/DX = 0.0 ! ! D9 D(7,2,3,8) 4.4705 -DE/DX = 0.0 ! ! D10 D(7,2,3,13) -176.7356 -DE/DX = 0.0 ! ! D11 D(15,2,3,8) -174.8129 -DE/DX = -0.0001 ! ! D12 D(15,2,3,13) 3.9811 -DE/DX = 0.0 ! ! D13 D(3,2,7,5) -179.245 -DE/DX = 0.0 ! ! D14 D(3,2,7,12) 0.0007 -DE/DX = 0.0 ! ! D15 D(15,2,7,5) 0.0005 -DE/DX = 0.0 ! ! D16 D(15,2,7,12) 179.2462 -DE/DX = 0.0 ! ! D17 D(3,2,15,1) 18.8129 -DE/DX = 0.0 ! ! D18 D(3,2,15,16) -176.2702 -DE/DX = 0.0 ! ! D19 D(7,2,15,1) -160.4872 -DE/DX = 0.0 ! ! D20 D(7,2,15,16) 4.4297 -DE/DX = 0.0 ! ! D21 D(2,3,8,10) -179.5772 -DE/DX = 0.0 ! ! D22 D(2,3,8,11) 0.5457 -DE/DX = 0.0 ! ! D23 D(13,3,8,10) 1.6824 -DE/DX = 0.0 ! ! D24 D(13,3,8,11) -178.1947 -DE/DX = 0.0 ! ! D25 D(2,3,13,4) -25.5167 -DE/DX = 0.0 ! ! D26 D(2,3,13,14) 165.7768 -DE/DX = -0.0001 ! ! D27 D(2,3,13,17) 70.1946 -DE/DX = -0.0002 ! ! D28 D(8,3,13,4) 153.3184 -DE/DX = 0.0 ! ! D29 D(8,3,13,14) -15.388 -DE/DX = 0.0 ! ! D30 D(8,3,13,17) -110.9703 -DE/DX = -0.0002 ! ! D31 D(1,4,13,3) 24.2865 -DE/DX = 0.0 ! ! D32 D(1,4,13,14) -167.5328 -DE/DX = 0.0001 ! ! D33 D(1,4,13,17) -67.7708 -DE/DX = 0.0002 ! ! D34 D(9,4,13,3) -164.5941 -DE/DX = -0.0001 ! ! D35 D(9,4,13,14) 3.5865 -DE/DX = 0.0 ! ! D36 D(9,4,13,17) 103.3486 -DE/DX = 0.0002 ! ! D37 D(3,13,17,18) -67.7819 -DE/DX = 0.0 ! ! D38 D(4,13,17,18) 53.0171 -DE/DX = 0.0 ! ! D39 D(14,13,17,18) 175.374 -DE/DX = 0.0 ! ! D40 D(13,17,18,19) -108.7785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450946 0.682903 0.170594 2 6 0 -4.192904 -0.348061 -1.266886 3 6 0 -4.651472 1.018680 -1.635222 4 6 0 -2.863942 1.996500 -0.213928 5 1 0 -4.543905 -2.454466 -1.313044 6 1 0 -1.662255 0.582594 0.918840 7 6 0 -4.867726 -1.462457 -1.588866 8 6 0 -5.818749 1.271953 -2.244379 9 1 0 -2.372982 2.857409 0.230283 10 1 0 -6.144178 2.266131 -2.515719 11 1 0 -6.531886 0.505674 -2.513138 12 1 0 -5.796077 -1.461366 -2.139836 13 6 0 -3.740073 2.129961 -1.261302 14 1 0 -3.931080 3.099976 -1.723339 15 6 0 -2.934855 -0.413950 -0.496327 16 1 0 -2.552627 -1.411862 -0.273062 17 8 0 -2.434699 1.491074 -2.686702 18 16 0 -1.766286 0.218665 -2.494888 19 8 0 -0.408306 -0.080593 -2.187632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482671 0.000000 3 C 2.866363 1.487931 0.000000 4 C 1.429671 2.893412 2.484246 0.000000 5 H 4.052746 2.135948 3.489715 4.882770 0.000000 6 H 1.091773 3.470981 3.955860 2.174016 4.744360 7 C 3.679551 1.341988 2.490974 4.227291 1.079361 8 C 4.185830 2.494656 1.340804 3.657675 4.047074 9 H 2.176722 3.978527 3.471679 1.086062 5.942289 10 H 4.833513 3.493001 2.135318 4.016328 5.127508 11 H 4.887525 2.784393 2.137725 4.578509 3.762277 12 H 4.596290 2.138142 2.777658 4.925787 1.799379 13 C 2.409596 2.519063 1.485062 1.372010 4.654653 14 H 3.408815 3.487960 2.204206 2.152851 5.603189 15 C 1.371874 1.476750 2.509240 2.427972 2.723927 16 H 2.143645 2.193141 3.488290 3.423061 2.476646 17 O 2.969435 2.913688 2.498569 2.560140 4.680061 18 S 2.790891 2.778064 3.115019 3.093271 4.032066 19 O 3.211936 3.904164 4.417920 3.773589 4.848026 6 7 8 9 10 6 H 0.000000 7 C 4.554763 0.000000 8 C 5.268550 2.968357 0.000000 9 H 2.480731 5.309830 4.528900 0.000000 10 H 5.892209 4.048550 1.080703 4.702346 0.000000 11 H 5.957995 2.738111 1.080731 5.509402 1.802646 12 H 5.533693 1.079539 2.735412 5.998906 3.762539 13 C 3.385955 3.779465 2.454284 2.150105 2.715110 14 H 4.297196 4.659526 2.678889 2.510608 2.494187 15 C 2.148327 2.455402 3.770252 3.397860 4.643332 16 H 2.488222 2.663377 4.664387 4.302593 5.608599 17 O 3.797623 3.980980 3.419862 3.221721 3.793439 18 S 3.434648 3.642248 4.194595 3.841564 4.833062 19 O 3.415021 4.706855 5.577230 4.282303 6.206044 11 12 13 14 15 11 H 0.000000 12 H 2.133077 0.000000 13 C 3.464046 4.230437 0.000000 14 H 3.757443 4.945455 1.091280 0.000000 15 C 4.225148 3.461906 2.775796 3.853012 0.000000 16 H 4.952716 3.742628 3.864085 4.935598 1.091684 17 O 4.217591 4.507197 2.035668 2.399123 2.945677 18 S 4.774270 4.380385 3.011747 3.685590 2.400000 19 O 6.160186 5.562094 4.104304 4.768808 3.058608 16 17 18 19 16 H 0.000000 17 O 3.777116 0.000000 18 S 2.865914 1.450032 0.000000 19 O 3.167959 2.612562 1.424104 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 -0.546416 -0.434751 1.745469 2 6 0 1.046041 0.907425 0.394062 3 6 0 1.560961 -0.357760 -0.195939 4 6 0 -0.080942 -1.648127 1.149639 5 1 0 1.270853 3.016602 0.645267 6 1 0 -1.294674 -0.496845 2.538074 7 6 0 1.635112 2.098944 0.209104 8 6 0 2.703507 -0.441930 -0.892545 9 1 0 -0.494374 -2.595096 1.484086 10 1 0 3.069756 -1.362276 -1.324685 11 1 0 3.354077 0.400731 -1.078717 12 1 0 2.528286 2.239453 -0.380728 13 6 0 0.738960 -1.569395 0.052383 14 1 0 0.958731 -2.446978 -0.557898 15 6 0 -0.166686 0.777110 1.226590 16 1 0 -0.592559 1.704397 1.614592 17 8 0 -0.682119 -0.817225 -1.196103 18 16 0 -1.410979 0.366709 -0.784208 19 8 0 -2.763837 0.527672 -0.369553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5224941 0.9349944 0.8589963 ********************************************************************** 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 -- -1.17519 -1.10958 -1.07934 -1.01765 -0.99440 Alpha occ. eigenvalues -- -0.90362 -0.84686 -0.77286 -0.74445 -0.72016 Alpha occ. eigenvalues -- -0.63460 -0.61016 -0.60056 -0.58208 -0.54563 Alpha occ. eigenvalues -- -0.54287 -0.52867 -0.52405 -0.51332 -0.49301 Alpha occ. eigenvalues -- -0.47585 -0.45541 -0.44225 -0.43632 -0.42845 Alpha occ. eigenvalues -- -0.40424 -0.37876 -0.34833 -0.31700 Alpha virt. eigenvalues -- -0.03215 -0.01426 0.01563 0.02690 0.04577 Alpha virt. eigenvalues -- 0.08293 0.10094 0.13397 0.13540 0.14938 Alpha virt. eigenvalues -- 0.16325 0.17523 0.18807 0.19477 0.20398 Alpha virt. eigenvalues -- 0.20960 0.21145 0.21311 0.21717 0.22106 Alpha virt. eigenvalues -- 0.22237 0.22681 0.23413 0.28075 0.29050 Alpha virt. eigenvalues -- 0.29553 0.30180 0.33261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.026111 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.911616 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.990899 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.316076 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839510 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852423 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.394291 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.335287 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.831951 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841497 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840884 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838226 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 3.934054 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852746 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.310435 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.831622 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.615492 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.820667 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 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 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.616212 Mulliken charges: 1 1 C -0.026111 2 C 0.088384 3 C 0.009101 4 C -0.316076 5 H 0.160490 6 H 0.147577 7 C -0.394291 8 C -0.335287 9 H 0.168049 10 H 0.158503 11 H 0.159116 12 H 0.161774 13 C 0.065946 14 H 0.147254 15 C -0.310435 16 H 0.168378 17 O -0.615492 18 S 1.179333 19 O -0.616212 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.121466 2 C 0.088384 3 C 0.009101 4 C -0.148027 7 C -0.072028 8 C -0.017668 13 C 0.213200 15 C -0.142058 17 O -0.615492 18 S 1.179333 19 O -0.616212 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1478 Y= 0.4507 Z= 0.0855 Tot= 2.1962 N-N= 3.468201987528D+02 E-N=-6.218824118089D+02 KE=-3.449663513483D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|LB3714|17-Mar-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-2.4509457649,0.6829033505,0.1705940 472|C,-4.1929041362,-0.3480614999,-1.2668863372|C,-4.651471935,1.01867 96165,-1.6352224384|C,-2.8639417617,1.9965004373,-0.2139277869|H,-4.54 39053783,-2.45446619,-1.3130444347|H,-1.6622547277,0.5825940359,0.9188 400973|C,-4.8677255662,-1.4624567115,-1.5888655402|C,-5.8187492787,1.2 719531559,-2.2443785829|H,-2.372981521,2.8574094607,0.2302833747|H,-6. 144178062,2.2661311005,-2.5157189272|H,-6.5318862307,0.5056744621,-2.5 13138179|H,-5.796076575,-1.4613661891,-2.1398362392|C,-3.7400734024,2. 1299605188,-1.2613022154|H,-3.9310800032,3.0999764459,-1.7233392407|C, -2.934854536,-0.4139496686,-0.4963269396|H,-2.5526269839,-1.4118622191 ,-0.273062219|O,-2.4346993485,1.4910736674,-2.6867022704|S,-1.76628621 35,0.2186648568,-2.4948881466|O,-0.408306145,-0.0805933602,-2.18763158 18||Version=EM64W-G09RevD.01|State=1-A|HF=0.0049881|RMSD=7.084e-009|RM SF=1.963e-003|Dipole=-0.8522055,-0.1309659,0.0565897|PG=C01 [X(C8H8O2S 1)]||@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 14:31:04 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_reactants_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4509457649,0.6829033505,0.1705940472 C,0,-4.1929041362,-0.3480614999,-1.2668863372 C,0,-4.651471935,1.0186796165,-1.6352224384 C,0,-2.8639417617,1.9965004373,-0.2139277869 H,0,-4.5439053783,-2.45446619,-1.3130444347 H,0,-1.6622547277,0.5825940359,0.9188400973 C,0,-4.8677255662,-1.4624567115,-1.5888655402 C,0,-5.8187492787,1.2719531559,-2.2443785829 H,0,-2.372981521,2.8574094607,0.2302833747 H,0,-6.144178062,2.2661311005,-2.5157189272 H,0,-6.5318862307,0.5056744621,-2.513138179 H,0,-5.796076575,-1.4613661891,-2.1398362392 C,0,-3.7400734024,2.1299605188,-1.2613022154 H,0,-3.9310800032,3.0999764459,-1.7233392407 C,0,-2.934854536,-0.4139496686,-0.4963269396 H,0,-2.5526269839,-1.4118622191,-0.273062219 O,0,-2.4346993485,1.4910736674,-2.6867022704 S,0,-1.7662862135,0.2186648568,-2.4948881466 O,0,-0.408306145,-0.0805933602,-2.1876315818 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4297 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0918 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.3719 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4879 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.342 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.4768 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3408 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.4851 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0861 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.372 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0794 calculate D2E/DX2 analytically ! ! R12 R(7,12) 1.0795 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0807 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.0807 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0913 calculate D2E/DX2 analytically ! ! R16 R(13,17) 2.0357 frozen, calculate D2E/DX2 analyt! ! R17 R(15,16) 1.0917 calculate D2E/DX2 analytically ! ! R18 R(15,18) 2.4 frozen, calculate D2E/DX2 analyt! ! R19 R(17,18) 1.45 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4241 calculate D2E/DX2 analytically ! ! A1 A(4,1,6) 118.5177 calculate D2E/DX2 analytically ! ! A2 A(4,1,15) 120.1303 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 120.9661 calculate D2E/DX2 analytically ! ! A4 A(3,2,7) 123.2575 calculate D2E/DX2 analytically ! ! A5 A(3,2,15) 115.6392 calculate D2E/DX2 analytically ! ! A6 A(7,2,15) 121.0994 calculate D2E/DX2 analytically ! ! A7 A(2,3,8) 123.6614 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 115.8418 calculate D2E/DX2 analytically ! ! A9 A(8,3,13) 120.4858 calculate D2E/DX2 analytically ! ! A10 A(1,4,9) 119.1919 calculate D2E/DX2 analytically ! ! A11 A(1,4,13) 118.6308 calculate D2E/DX2 analytically ! ! A12 A(9,4,13) 121.5873 calculate D2E/DX2 analytically ! ! A13 A(2,7,5) 123.4377 calculate D2E/DX2 analytically ! ! A14 A(2,7,12) 123.6448 calculate D2E/DX2 analytically ! ! A15 A(5,7,12) 112.9138 calculate D2E/DX2 analytically ! ! A16 A(3,8,10) 123.3669 calculate D2E/DX2 analytically ! ! A17 A(3,8,11) 123.6084 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 113.0247 calculate D2E/DX2 analytically ! ! A19 A(3,13,4) 120.7519 calculate D2E/DX2 analytically ! ! A20 A(3,13,14) 116.8163 calculate D2E/DX2 analytically ! ! A21 A(3,13,17) 88.9907 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 121.4292 calculate D2E/DX2 analytically ! ! A23 A(4,13,17) 95.4235 calculate D2E/DX2 analytically ! ! A24 A(14,13,17) 95.4367 calculate D2E/DX2 analytically ! ! A25 A(1,15,2) 121.2309 calculate D2E/DX2 analytically ! ! A26 A(1,15,16) 120.5259 calculate D2E/DX2 analytically ! ! A27 A(2,15,16) 116.4728 calculate D2E/DX2 analytically ! ! A28 A(13,17,18) 118.579 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.7302 calculate D2E/DX2 analytically ! ! D1 D(6,1,4,9) 1.1795 calculate D2E/DX2 analytically ! ! D2 D(6,1,4,13) 172.5157 calculate D2E/DX2 analytically ! ! D3 D(15,1,4,9) -171.7594 calculate D2E/DX2 analytically ! ! D4 D(15,1,4,13) -0.4232 calculate D2E/DX2 analytically ! ! D5 D(4,1,15,2) -21.5838 calculate D2E/DX2 analytically ! ! D6 D(4,1,15,16) 174.1051 calculate D2E/DX2 analytically ! ! D7 D(6,1,15,2) 165.6527 calculate D2E/DX2 analytically ! ! D8 D(6,1,15,16) 1.3417 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,8) 4.4705 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,13) -176.7356 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,8) -174.8129 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,13) 3.9811 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,5) -179.245 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,12) 0.0007 calculate D2E/DX2 analytically ! ! D15 D(15,2,7,5) 0.0005 calculate D2E/DX2 analytically ! ! D16 D(15,2,7,12) 179.2462 calculate D2E/DX2 analytically ! ! D17 D(3,2,15,1) 18.8129 calculate D2E/DX2 analytically ! ! D18 D(3,2,15,16) -176.2702 calculate D2E/DX2 analytically ! ! D19 D(7,2,15,1) -160.4872 calculate D2E/DX2 analytically ! ! D20 D(7,2,15,16) 4.4297 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,10) -179.5772 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,11) 0.5457 calculate D2E/DX2 analytically ! ! D23 D(13,3,8,10) 1.6824 calculate D2E/DX2 analytically ! ! D24 D(13,3,8,11) -178.1947 calculate D2E/DX2 analytically ! ! D25 D(2,3,13,4) -25.5167 calculate D2E/DX2 analytically ! ! D26 D(2,3,13,14) 165.7768 calculate D2E/DX2 analytically ! ! D27 D(2,3,13,17) 70.1946 calculate D2E/DX2 analytically ! ! D28 D(8,3,13,4) 153.3184 calculate D2E/DX2 analytically ! ! D29 D(8,3,13,14) -15.388 calculate D2E/DX2 analytically ! ! D30 D(8,3,13,17) -110.9703 calculate D2E/DX2 analytically ! ! D31 D(1,4,13,3) 24.2865 calculate D2E/DX2 analytically ! ! D32 D(1,4,13,14) -167.5328 calculate D2E/DX2 analytically ! ! D33 D(1,4,13,17) -67.7708 calculate D2E/DX2 analytically ! ! D34 D(9,4,13,3) -164.5941 calculate D2E/DX2 analytically ! ! D35 D(9,4,13,14) 3.5865 calculate D2E/DX2 analytically ! ! D36 D(9,4,13,17) 103.3486 calculate D2E/DX2 analytically ! ! D37 D(3,13,17,18) -67.7819 calculate D2E/DX2 analytically ! ! D38 D(4,13,17,18) 53.0171 calculate D2E/DX2 analytically ! ! D39 D(14,13,17,18) 175.374 calculate D2E/DX2 analytically ! ! D40 D(13,17,18,19) -108.7785 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450946 0.682903 0.170594 2 6 0 -4.192904 -0.348061 -1.266886 3 6 0 -4.651472 1.018680 -1.635222 4 6 0 -2.863942 1.996500 -0.213928 5 1 0 -4.543905 -2.454466 -1.313044 6 1 0 -1.662255 0.582594 0.918840 7 6 0 -4.867726 -1.462457 -1.588866 8 6 0 -5.818749 1.271953 -2.244379 9 1 0 -2.372982 2.857409 0.230283 10 1 0 -6.144178 2.266131 -2.515719 11 1 0 -6.531886 0.505674 -2.513138 12 1 0 -5.796077 -1.461366 -2.139836 13 6 0 -3.740073 2.129961 -1.261302 14 1 0 -3.931080 3.099976 -1.723339 15 6 0 -2.934855 -0.413950 -0.496327 16 1 0 -2.552627 -1.411862 -0.273062 17 8 0 -2.434699 1.491074 -2.686702 18 16 0 -1.766286 0.218665 -2.494888 19 8 0 -0.408306 -0.080593 -2.187632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482671 0.000000 3 C 2.866363 1.487931 0.000000 4 C 1.429671 2.893412 2.484246 0.000000 5 H 4.052746 2.135948 3.489715 4.882770 0.000000 6 H 1.091773 3.470981 3.955860 2.174016 4.744360 7 C 3.679551 1.341988 2.490974 4.227291 1.079361 8 C 4.185830 2.494656 1.340804 3.657675 4.047074 9 H 2.176722 3.978527 3.471679 1.086062 5.942289 10 H 4.833513 3.493001 2.135318 4.016328 5.127508 11 H 4.887525 2.784393 2.137725 4.578509 3.762277 12 H 4.596290 2.138142 2.777658 4.925787 1.799379 13 C 2.409596 2.519063 1.485062 1.372010 4.654653 14 H 3.408815 3.487960 2.204206 2.152851 5.603189 15 C 1.371874 1.476750 2.509240 2.427972 2.723927 16 H 2.143645 2.193141 3.488290 3.423061 2.476646 17 O 2.969435 2.913688 2.498569 2.560140 4.680061 18 S 2.790891 2.778064 3.115019 3.093271 4.032066 19 O 3.211936 3.904164 4.417920 3.773589 4.848026 6 7 8 9 10 6 H 0.000000 7 C 4.554763 0.000000 8 C 5.268550 2.968357 0.000000 9 H 2.480731 5.309830 4.528900 0.000000 10 H 5.892209 4.048550 1.080703 4.702346 0.000000 11 H 5.957995 2.738111 1.080731 5.509402 1.802646 12 H 5.533693 1.079539 2.735412 5.998906 3.762539 13 C 3.385955 3.779465 2.454284 2.150105 2.715110 14 H 4.297196 4.659526 2.678889 2.510608 2.494187 15 C 2.148327 2.455402 3.770252 3.397860 4.643332 16 H 2.488222 2.663377 4.664387 4.302593 5.608599 17 O 3.797623 3.980980 3.419862 3.221721 3.793439 18 S 3.434648 3.642248 4.194595 3.841564 4.833062 19 O 3.415021 4.706855 5.577230 4.282303 6.206044 11 12 13 14 15 11 H 0.000000 12 H 2.133077 0.000000 13 C 3.464046 4.230437 0.000000 14 H 3.757443 4.945455 1.091280 0.000000 15 C 4.225148 3.461906 2.775796 3.853012 0.000000 16 H 4.952716 3.742628 3.864085 4.935598 1.091684 17 O 4.217591 4.507197 2.035668 2.399123 2.945677 18 S 4.774270 4.380385 3.011747 3.685590 2.400000 19 O 6.160186 5.562094 4.104304 4.768808 3.058608 16 17 18 19 16 H 0.000000 17 O 3.777116 0.000000 18 S 2.865914 1.450032 0.000000 19 O 3.167959 2.612562 1.424104 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 -0.546416 -0.434751 1.745469 2 6 0 1.046041 0.907425 0.394062 3 6 0 1.560961 -0.357760 -0.195939 4 6 0 -0.080942 -1.648127 1.149639 5 1 0 1.270853 3.016602 0.645267 6 1 0 -1.294674 -0.496845 2.538074 7 6 0 1.635112 2.098944 0.209104 8 6 0 2.703507 -0.441930 -0.892545 9 1 0 -0.494374 -2.595096 1.484086 10 1 0 3.069756 -1.362276 -1.324685 11 1 0 3.354077 0.400731 -1.078717 12 1 0 2.528286 2.239453 -0.380728 13 6 0 0.738960 -1.569395 0.052383 14 1 0 0.958731 -2.446978 -0.557898 15 6 0 -0.166686 0.777110 1.226590 16 1 0 -0.592559 1.704397 1.614592 17 8 0 -0.682119 -0.817225 -1.196103 18 16 0 -1.410979 0.366709 -0.784208 19 8 0 -2.763837 0.527672 -0.369553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5224941 0.9349944 0.8589963 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 346.8201987528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.498809432918E-02 A.U. after 2 cycles NFock= 1 Conv=0.19D-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=2.67D-01 Max=4.42D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.13D-02 Max=9.78D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.00D-03 Max=6.04D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.88D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.36D-04 Max=5.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.99D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.54D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.54D-06 Max=9.50D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.09D-06 Max=2.25D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=5.66D-07 Max=5.21D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.13D-07 Max=7.76D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.88D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.19D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 102.46 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 -- -1.17519 -1.10958 -1.07934 -1.01765 -0.99440 Alpha occ. eigenvalues -- -0.90362 -0.84686 -0.77286 -0.74445 -0.72016 Alpha occ. eigenvalues -- -0.63460 -0.61016 -0.60056 -0.58208 -0.54563 Alpha occ. eigenvalues -- -0.54287 -0.52867 -0.52405 -0.51332 -0.49301 Alpha occ. eigenvalues -- -0.47585 -0.45541 -0.44225 -0.43632 -0.42845 Alpha occ. eigenvalues -- -0.40424 -0.37876 -0.34833 -0.31700 Alpha virt. eigenvalues -- -0.03215 -0.01426 0.01563 0.02690 0.04577 Alpha virt. eigenvalues -- 0.08293 0.10094 0.13397 0.13540 0.14938 Alpha virt. eigenvalues -- 0.16325 0.17523 0.18807 0.19477 0.20398 Alpha virt. eigenvalues -- 0.20960 0.21145 0.21311 0.21717 0.22106 Alpha virt. eigenvalues -- 0.22237 0.22681 0.23413 0.28075 0.29050 Alpha virt. eigenvalues -- 0.29553 0.30180 0.33261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.026111 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.911616 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.990899 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.316076 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839510 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852423 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.394291 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.335287 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.831951 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841497 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840884 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838226 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 3.934054 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852746 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.310435 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.831622 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.615492 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.820667 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 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 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.616212 Mulliken charges: 1 1 C -0.026111 2 C 0.088384 3 C 0.009101 4 C -0.316076 5 H 0.160490 6 H 0.147577 7 C -0.394291 8 C -0.335287 9 H 0.168049 10 H 0.158503 11 H 0.159116 12 H 0.161774 13 C 0.065946 14 H 0.147254 15 C -0.310435 16 H 0.168378 17 O -0.615492 18 S 1.179333 19 O -0.616212 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.121466 2 C 0.088384 3 C 0.009101 4 C -0.148027 7 C -0.072028 8 C -0.017668 13 C 0.213200 15 C -0.142058 17 O -0.615492 18 S 1.179333 19 O -0.616212 APT charges: 1 1 C 0.214694 2 C 0.186333 3 C -0.006040 4 C -0.658262 5 H 0.218778 6 H 0.166281 7 C -0.507002 8 C -0.410334 9 H 0.210603 10 H 0.218291 11 H 0.165806 12 H 0.170194 13 C 0.240079 14 H 0.155653 15 C -0.518326 16 H 0.186216 17 O -0.564294 18 S 1.268547 19 O -0.737240 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.380975 2 C 0.186333 3 C -0.006040 4 C -0.447659 7 C -0.118030 8 C -0.026236 13 C 0.395732 15 C -0.332111 17 O -0.564294 18 S 1.268547 19 O -0.737240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1478 Y= 0.4507 Z= 0.0855 Tot= 2.1962 N-N= 3.468201987528D+02 E-N=-6.218824117848D+02 KE=-3.449663513105D+01 Exact polarizability: 113.650 -9.196 118.986 -27.115 4.270 74.741 Approx polarizability: 91.043 -12.824 96.911 -28.464 3.850 63.011 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 --- -247.4920 -33.5246 -28.3489 -9.2217 -0.0061 0.0073 Low frequencies --- 0.0500 51.4813 78.9866 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 34.5291446 50.6244932 36.6446786 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 -- -247.4911 50.7112 78.8803 Red. masses -- 7.7299 3.8492 7.6828 Frc consts -- 0.2790 0.0058 0.0282 IR Inten -- 16.5666 0.2004 7.1401 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.04 -0.03 0.05 0.01 -0.07 0.15 -0.09 2 6 0.04 -0.03 0.06 0.02 0.01 0.06 0.11 0.02 0.01 3 6 0.05 -0.03 0.07 -0.05 0.03 -0.04 0.04 -0.01 0.01 4 6 0.04 -0.04 0.00 0.03 0.04 0.08 -0.11 0.11 -0.05 5 1 0.00 -0.01 -0.02 0.19 -0.04 0.32 0.33 -0.02 0.12 6 1 -0.13 -0.04 -0.09 -0.07 0.06 -0.02 -0.13 0.20 -0.14 7 6 -0.02 -0.01 -0.03 0.15 -0.02 0.24 0.26 -0.04 0.12 8 6 -0.01 0.04 -0.04 -0.18 0.07 -0.26 0.04 -0.09 0.02 9 1 -0.16 0.02 -0.08 0.07 0.04 0.14 -0.19 0.14 -0.06 10 1 0.04 0.04 0.00 -0.23 0.09 -0.33 -0.02 -0.11 0.03 11 1 -0.11 0.08 -0.18 -0.24 0.10 -0.38 0.09 -0.13 0.01 12 1 -0.08 0.00 -0.13 0.21 -0.03 0.34 0.34 -0.12 0.21 13 6 0.31 -0.13 0.31 0.02 0.01 0.07 -0.03 0.04 0.01 14 1 0.36 -0.12 0.32 0.05 -0.02 0.13 -0.06 0.01 0.04 15 6 0.20 0.00 0.29 -0.04 0.03 -0.03 0.03 0.12 -0.08 16 1 0.20 0.02 0.24 -0.08 0.04 -0.09 0.07 0.15 -0.13 17 8 -0.22 0.10 -0.26 -0.01 -0.10 0.04 0.09 0.18 -0.14 18 16 -0.10 -0.02 -0.12 0.03 -0.05 -0.04 -0.11 0.01 0.00 19 8 -0.04 0.06 -0.01 0.02 0.02 -0.09 -0.11 -0.42 0.18 4 5 6 A A A Frequencies -- 128.1711 149.6573 199.5625 Red. masses -- 6.3874 12.0619 5.0537 Frc consts -- 0.0618 0.1592 0.1186 IR Inten -- 2.9897 5.9573 6.5020 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.10 0.19 -0.04 0.12 0.12 0.05 0.14 2 6 0.06 0.04 -0.04 0.07 -0.04 0.01 0.04 0.07 0.08 3 6 0.08 0.05 -0.03 0.05 -0.03 -0.03 -0.09 0.07 -0.02 4 6 0.10 0.03 -0.08 0.13 -0.03 0.06 -0.11 0.07 -0.08 5 1 0.19 -0.01 0.20 0.13 -0.04 0.00 0.15 0.06 0.11 6 1 0.04 0.01 -0.11 0.29 -0.05 0.22 0.22 0.02 0.25 7 6 0.18 0.01 0.15 0.08 -0.05 -0.02 0.04 0.06 0.01 8 6 0.21 0.02 0.18 0.04 -0.06 -0.04 -0.05 0.00 0.06 9 1 0.13 0.02 -0.07 0.17 -0.03 0.09 -0.18 0.08 -0.16 10 1 0.27 0.02 0.24 0.00 -0.07 -0.06 -0.12 0.00 0.00 11 1 0.27 0.01 0.32 0.06 -0.08 -0.04 0.08 -0.06 0.20 12 1 0.25 0.01 0.27 0.06 -0.07 -0.06 -0.07 0.05 -0.15 13 6 0.06 0.05 -0.10 0.02 -0.01 -0.03 -0.21 0.11 -0.16 14 1 0.06 0.07 -0.13 -0.07 0.01 -0.09 -0.29 0.15 -0.24 15 6 0.00 0.03 -0.13 0.11 -0.03 0.08 0.18 0.06 0.26 16 1 -0.05 0.02 -0.18 0.16 -0.03 0.12 0.26 0.05 0.36 17 8 -0.25 -0.18 0.07 0.06 0.18 0.17 -0.05 -0.13 -0.10 18 16 -0.15 -0.09 -0.01 -0.13 0.07 0.15 0.04 -0.10 -0.04 19 8 -0.10 0.17 0.03 -0.37 -0.09 -0.59 0.04 -0.06 -0.07 7 8 9 A A A Frequencies -- 242.0808 288.6579 309.7100 Red. masses -- 4.6593 14.2465 13.6775 Frc consts -- 0.1609 0.6994 0.7730 IR Inten -- 4.4952 29.1484 103.1298 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.02 0.18 0.05 0.05 0.07 -0.02 -0.06 0.01 2 6 -0.09 -0.01 -0.06 -0.07 0.02 -0.08 0.11 -0.03 0.16 3 6 -0.09 -0.01 -0.06 -0.05 0.00 -0.04 0.11 0.00 0.10 4 6 0.20 -0.02 0.18 0.03 0.05 0.06 -0.08 -0.03 -0.04 5 1 0.00 -0.06 0.20 -0.03 -0.01 0.07 -0.04 0.03 -0.17 6 1 0.36 -0.04 0.33 0.17 0.07 0.18 -0.07 -0.06 -0.05 7 6 -0.02 -0.02 0.11 -0.01 0.01 0.06 0.00 0.00 -0.07 8 6 -0.01 -0.08 0.08 -0.02 -0.09 0.02 -0.01 0.01 -0.10 9 1 0.37 -0.04 0.35 0.12 0.05 0.17 -0.11 -0.05 -0.15 10 1 0.00 -0.12 0.17 -0.05 -0.14 0.11 -0.15 0.04 -0.28 11 1 0.04 -0.12 0.11 0.01 -0.13 -0.04 0.03 -0.01 -0.07 12 1 0.02 0.00 0.17 0.05 0.02 0.15 -0.07 -0.02 -0.17 13 6 -0.07 -0.01 -0.02 -0.05 0.01 0.00 -0.06 0.06 -0.06 14 1 -0.19 0.01 -0.08 -0.06 -0.01 0.03 -0.05 0.08 -0.10 15 6 -0.07 -0.03 -0.04 -0.09 0.03 -0.09 0.12 -0.05 0.14 16 1 -0.17 -0.05 -0.12 -0.16 0.05 -0.20 0.15 -0.06 0.18 17 8 -0.01 0.06 -0.08 0.35 0.23 -0.43 0.43 0.09 0.39 18 16 -0.04 0.08 -0.17 -0.09 -0.33 0.20 -0.25 -0.10 -0.30 19 8 0.02 -0.03 0.06 -0.02 0.37 0.00 -0.04 0.19 0.16 10 11 12 A A A Frequencies -- 329.9512 398.6741 421.3883 Red. masses -- 2.5570 2.4880 2.8698 Frc consts -- 0.1640 0.2330 0.3002 IR Inten -- 0.8841 0.9076 1.3712 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.08 -0.07 -0.10 0.04 0.00 0.07 2 6 0.07 0.03 0.00 0.00 0.10 0.11 0.12 -0.06 0.18 3 6 0.07 0.03 0.00 -0.06 0.11 0.04 0.15 -0.04 0.19 4 6 0.01 0.01 -0.02 0.15 -0.06 0.05 0.02 0.02 0.04 5 1 -0.38 0.04 0.19 0.30 0.13 -0.17 -0.31 0.07 -0.46 6 1 -0.04 0.02 -0.07 -0.28 -0.14 -0.29 0.09 0.02 0.11 7 6 -0.15 0.16 0.11 0.10 0.02 -0.09 -0.03 -0.02 -0.05 8 6 0.01 -0.24 -0.06 -0.08 -0.09 0.04 0.00 0.03 -0.06 9 1 -0.01 0.01 -0.06 0.39 -0.12 0.18 0.01 0.02 0.00 10 1 -0.22 -0.38 0.01 -0.31 -0.17 0.00 -0.21 0.13 -0.46 11 1 0.18 -0.41 -0.20 0.12 -0.25 0.06 0.09 0.01 0.11 12 1 -0.16 0.42 0.17 0.05 -0.20 -0.24 0.11 -0.06 0.15 13 6 0.03 0.04 0.01 0.01 0.06 -0.04 -0.06 0.06 -0.04 14 1 0.04 0.04 0.01 0.06 0.10 -0.08 -0.21 0.11 -0.17 15 6 0.04 0.00 -0.01 -0.03 -0.01 0.06 -0.07 -0.02 -0.09 16 1 0.04 0.00 -0.01 -0.12 -0.06 0.07 -0.18 0.00 -0.25 17 8 -0.02 -0.01 0.01 -0.01 0.00 -0.03 -0.07 -0.02 -0.10 18 16 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 446.5242 481.9290 548.9363 Red. masses -- 2.5093 4.3232 3.5784 Frc consts -- 0.2948 0.5916 0.6353 IR Inten -- 6.2577 0.7750 0.3930 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.06 0.04 0.09 -0.01 -0.16 -0.11 -0.12 0.11 2 6 -0.06 0.12 -0.04 0.18 0.09 -0.03 0.08 0.04 -0.05 3 6 -0.01 0.07 0.13 -0.13 -0.09 0.09 0.09 0.07 -0.04 4 6 -0.10 -0.08 -0.11 -0.02 -0.18 0.09 -0.10 -0.08 0.13 5 1 0.11 0.15 -0.23 -0.18 0.09 0.08 0.26 0.01 0.23 6 1 0.37 -0.06 0.26 -0.01 0.15 -0.23 -0.16 0.05 0.06 7 6 0.09 0.05 -0.03 0.02 0.19 0.01 0.07 0.06 -0.04 8 6 -0.09 -0.04 0.02 -0.13 0.09 0.09 0.09 0.03 -0.05 9 1 -0.34 -0.05 -0.33 0.00 -0.11 0.28 -0.03 -0.16 -0.01 10 1 -0.13 -0.15 0.21 0.01 0.23 -0.07 0.29 -0.05 0.30 11 1 -0.12 -0.09 -0.28 -0.25 0.23 0.27 -0.09 0.11 -0.39 12 1 0.24 -0.13 0.15 -0.01 0.43 0.04 -0.11 0.11 -0.30 13 6 0.08 -0.01 0.05 -0.11 -0.16 0.03 -0.10 0.19 0.11 14 1 0.18 0.05 0.00 -0.11 -0.11 -0.04 -0.18 0.21 0.03 15 6 -0.07 -0.02 -0.07 0.17 -0.01 -0.12 0.05 -0.21 -0.07 16 1 -0.14 -0.08 0.00 0.12 -0.04 -0.09 0.02 -0.19 -0.11 17 8 0.00 -0.01 0.02 0.01 0.01 -0.02 -0.02 -0.01 -0.06 18 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 598.2075 599.5331 716.3625 Red. masses -- 1.1944 1.2828 3.1643 Frc consts -- 0.2518 0.2717 0.9567 IR Inten -- 1.4452 8.8339 2.9678 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.01 0.02 0.02 -0.04 0.01 0.00 0.08 2 6 0.03 -0.01 0.06 0.01 -0.02 0.04 0.18 -0.03 0.24 3 6 0.00 -0.01 0.03 0.03 -0.03 0.07 -0.16 0.05 -0.24 4 6 0.00 0.01 -0.03 0.06 0.02 -0.01 -0.03 0.05 -0.05 5 1 0.35 -0.10 0.50 -0.02 -0.02 0.01 -0.22 0.10 -0.37 6 1 0.07 0.00 0.03 -0.05 -0.02 -0.11 0.04 -0.01 0.10 7 6 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.00 0.02 -0.03 8 6 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.03 9 1 -0.10 0.04 -0.08 0.04 0.03 0.02 -0.03 0.04 -0.06 10 1 -0.08 0.01 -0.08 0.30 -0.12 0.52 0.23 -0.08 0.39 11 1 0.03 -0.03 0.07 -0.38 0.14 -0.58 -0.08 0.03 -0.04 12 1 -0.40 0.10 -0.57 -0.05 -0.01 -0.03 0.04 0.01 0.03 13 6 0.03 -0.03 0.00 -0.02 -0.02 -0.07 0.04 -0.04 0.00 14 1 0.02 -0.02 -0.01 -0.16 0.04 -0.20 0.30 -0.17 0.29 15 6 -0.05 0.02 -0.05 0.00 0.05 0.03 -0.02 -0.04 -0.05 16 1 -0.17 0.02 -0.19 -0.04 0.05 -0.02 -0.25 -0.02 -0.34 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 789.9004 822.0643 839.6009 Red. masses -- 1.2073 5.4319 3.1803 Frc consts -- 0.4438 2.1628 1.3209 IR Inten -- 106.0050 0.1770 0.8964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.21 -0.02 0.25 -0.06 -0.02 0.04 2 6 0.02 -0.02 0.02 0.04 0.05 -0.15 -0.02 0.16 0.03 3 6 0.02 0.00 0.04 -0.03 -0.08 0.15 0.10 -0.11 -0.06 4 6 -0.05 0.02 -0.04 0.12 0.28 -0.12 -0.05 -0.03 0.00 5 1 0.01 -0.03 0.04 0.00 -0.01 0.12 0.32 0.35 -0.13 6 1 0.35 0.03 0.32 -0.28 -0.13 0.13 0.06 -0.15 0.15 7 6 0.00 -0.01 0.00 0.09 0.09 -0.04 0.04 0.19 0.01 8 6 0.00 0.00 0.01 -0.14 -0.02 0.07 0.14 -0.07 -0.10 9 1 0.45 -0.06 0.35 0.25 0.18 -0.16 0.10 0.00 0.28 10 1 0.00 -0.01 0.04 -0.09 0.07 -0.05 0.39 0.11 -0.23 11 1 -0.05 0.02 -0.09 -0.28 0.10 0.09 -0.01 0.10 0.01 12 1 -0.06 0.02 -0.08 0.11 0.30 0.06 0.06 -0.08 -0.06 13 6 -0.01 0.02 -0.03 0.09 -0.10 -0.15 -0.04 -0.19 -0.04 14 1 0.35 -0.11 0.28 0.12 -0.19 0.01 -0.17 -0.24 0.01 15 6 -0.01 0.00 -0.03 0.06 -0.22 -0.02 -0.13 0.06 0.10 16 1 0.29 0.00 0.32 0.04 -0.12 -0.25 -0.28 -0.02 0.10 17 8 0.01 -0.04 -0.03 0.00 0.01 0.02 -0.01 0.00 0.00 18 16 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 896.6864 915.5703 946.2317 Red. masses -- 2.0884 1.7396 1.5986 Frc consts -- 0.9894 0.8592 0.8433 IR Inten -- 7.5306 3.9966 5.0252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.01 -0.04 -0.02 0.02 0.03 2 6 0.01 0.01 0.03 0.04 0.00 0.04 0.00 0.00 0.01 3 6 -0.02 -0.02 -0.02 -0.03 0.00 -0.03 0.01 0.04 -0.01 4 6 0.10 0.03 0.08 0.05 0.01 0.02 -0.03 0.01 0.00 5 1 0.05 0.07 -0.06 -0.02 0.02 -0.04 0.06 0.06 -0.05 6 1 -0.08 -0.03 -0.07 0.36 0.01 0.37 -0.05 0.09 0.01 7 6 0.00 0.02 0.01 0.01 0.01 0.00 -0.01 0.01 0.01 8 6 0.00 -0.02 0.00 -0.02 0.00 0.01 0.04 0.14 0.01 9 1 -0.52 0.11 -0.43 -0.10 0.02 -0.12 -0.02 0.07 0.21 10 1 0.08 0.03 -0.03 0.03 0.00 0.03 -0.48 -0.23 0.24 11 1 -0.06 0.05 0.06 -0.01 0.01 0.07 0.46 -0.33 -0.33 12 1 -0.03 -0.03 -0.05 -0.04 0.05 -0.08 0.00 -0.10 -0.01 13 6 0.01 -0.02 -0.01 0.06 -0.02 0.04 0.01 -0.14 -0.01 14 1 0.00 -0.08 0.08 -0.42 0.15 -0.37 -0.25 -0.08 -0.17 15 6 -0.05 0.00 -0.05 -0.05 -0.02 -0.07 0.03 -0.03 -0.02 16 1 0.38 -0.03 0.51 0.38 0.00 0.40 0.09 0.00 -0.01 17 8 0.09 -0.13 -0.07 -0.06 0.09 0.05 0.02 -0.03 -0.01 18 16 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 19 8 -0.12 0.03 0.04 0.08 -0.02 -0.02 -0.03 0.01 0.01 25 26 27 A A A Frequencies -- 950.2687 974.5976 984.4527 Red. masses -- 1.6050 1.8772 1.5767 Frc consts -- 0.8539 1.0505 0.9003 IR Inten -- 3.9782 26.3698 18.1089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.04 -0.01 0.03 -0.11 0.00 -0.10 2 6 0.04 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 -0.01 3 6 0.00 0.00 -0.01 0.03 0.00 0.02 0.01 -0.01 0.01 4 6 0.00 -0.04 0.01 0.05 -0.01 0.05 0.09 -0.01 0.07 5 1 -0.42 -0.33 0.22 -0.09 -0.06 0.03 0.12 0.05 0.02 6 1 0.13 -0.18 0.15 -0.22 -0.06 -0.21 0.47 0.04 0.44 7 6 0.12 -0.04 -0.09 0.04 0.00 -0.01 -0.03 0.01 0.00 8 6 0.01 0.03 0.00 0.04 0.05 0.00 0.01 0.02 0.00 9 1 -0.02 -0.05 -0.03 -0.28 0.06 -0.14 -0.32 0.04 -0.25 10 1 -0.07 -0.04 0.05 -0.15 -0.06 0.04 -0.08 -0.03 0.02 11 1 0.10 -0.06 -0.05 0.13 -0.09 -0.22 0.05 -0.04 -0.08 12 1 0.06 0.67 0.09 -0.02 0.17 -0.04 0.04 -0.14 0.06 13 6 0.01 -0.01 0.02 -0.11 -0.02 -0.08 -0.06 0.00 -0.04 14 1 -0.07 0.03 -0.08 0.43 -0.26 0.47 0.19 -0.11 0.21 15 6 -0.08 0.07 0.08 -0.07 0.01 -0.03 0.08 -0.01 0.06 16 1 -0.21 0.03 0.00 0.16 -0.03 0.31 -0.26 0.02 -0.39 17 8 0.02 -0.03 -0.01 -0.07 0.09 0.03 0.00 0.00 0.00 18 16 0.00 0.01 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 19 8 -0.03 0.01 0.01 0.10 -0.02 -0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1026.9988 1038.2266 1126.4013 Red. masses -- 1.3834 1.3602 1.6573 Frc consts -- 0.8597 0.8638 1.2389 IR Inten -- 37.6362 133.5895 12.5286 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.07 -0.06 -0.11 2 6 0.03 -0.01 0.05 -0.01 0.00 -0.02 -0.03 0.02 0.02 3 6 -0.01 0.01 -0.02 -0.03 0.01 -0.05 0.00 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.15 -0.01 5 1 0.35 -0.11 0.53 -0.14 0.04 -0.21 -0.07 -0.05 0.03 6 1 -0.02 -0.01 -0.02 0.01 0.00 0.01 0.11 -0.21 -0.07 7 6 -0.09 0.02 -0.13 0.03 -0.01 0.05 0.01 -0.01 -0.01 8 6 0.03 -0.01 0.05 0.08 -0.03 0.13 0.00 0.01 0.00 9 1 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.08 0.24 0.18 10 1 -0.12 0.05 -0.21 -0.32 0.13 -0.55 -0.04 -0.02 0.02 11 1 -0.13 0.05 -0.21 -0.33 0.13 -0.54 0.01 0.00 0.01 12 1 0.36 -0.08 0.52 -0.14 0.03 -0.20 0.01 0.03 0.01 13 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.04 0.05 14 1 -0.03 0.00 -0.01 -0.05 0.01 -0.03 -0.46 -0.26 0.32 15 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.04 -0.07 0.00 16 1 0.05 0.00 0.07 -0.03 0.00 -0.04 -0.41 -0.39 0.27 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1152.3640 1185.7375 1189.5768 Red. masses -- 1.4348 1.0709 17.2683 Frc consts -- 1.1226 0.8871 14.3975 IR Inten -- 16.3005 2.8510 210.7722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.03 -0.01 2 6 -0.07 0.03 0.05 -0.04 0.02 0.03 0.00 0.00 0.00 3 6 0.02 0.10 0.01 0.00 -0.04 0.00 0.01 -0.01 0.01 4 6 0.00 0.00 0.02 0.00 -0.01 0.00 0.04 -0.01 -0.02 5 1 -0.16 -0.14 0.08 -0.04 -0.03 0.02 0.00 -0.01 0.03 6 1 -0.02 0.52 0.03 -0.04 0.68 0.02 0.02 0.12 0.01 7 6 0.02 -0.04 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.00 8 6 0.01 -0.05 -0.02 0.01 0.01 0.00 0.01 0.01 0.00 9 1 -0.33 0.27 0.39 0.32 -0.30 -0.43 -0.07 0.06 0.07 10 1 0.20 0.08 -0.10 -0.02 -0.01 0.01 0.00 0.00 0.00 11 1 -0.07 0.06 0.05 0.03 -0.02 -0.02 0.01 -0.01 -0.05 12 1 0.00 0.09 0.02 0.00 0.05 0.01 0.00 -0.03 -0.01 13 6 0.01 -0.07 -0.05 0.02 0.00 -0.02 -0.08 0.04 -0.02 14 1 0.27 0.16 -0.25 -0.17 -0.16 0.13 0.09 -0.02 0.12 15 6 0.04 -0.06 -0.01 0.01 0.01 -0.01 -0.01 -0.03 -0.02 16 1 -0.15 -0.19 0.12 -0.17 -0.13 0.14 -0.11 -0.17 0.26 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.33 0.13 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.42 -0.21 -0.15 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.62 0.08 0.19 34 35 36 A A A Frequencies -- 1251.8079 1307.8926 1329.1918 Red. masses -- 1.3740 1.3095 1.2163 Frc consts -- 1.2685 1.3198 1.2661 IR Inten -- 0.2854 13.2505 23.2404 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.01 -0.05 0.00 0.02 -0.02 -0.03 2 6 -0.08 0.04 0.06 0.02 -0.04 -0.02 -0.06 0.00 0.04 3 6 0.03 0.12 0.02 0.01 -0.06 -0.02 -0.04 -0.06 0.01 4 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 0.04 0.00 5 1 -0.11 -0.09 0.05 0.32 0.21 -0.18 0.33 0.20 -0.19 6 1 0.01 -0.05 -0.01 -0.03 0.41 0.01 0.02 0.01 -0.03 7 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 -0.01 -0.03 0.00 8 6 0.00 -0.04 -0.01 0.00 0.01 0.00 -0.02 0.01 0.02 9 1 0.00 -0.02 0.00 -0.22 0.20 0.31 0.04 0.01 -0.04 10 1 0.13 0.06 -0.06 -0.32 -0.19 0.14 0.34 0.23 -0.15 11 1 -0.07 0.06 0.05 -0.19 0.19 0.16 0.31 -0.32 -0.26 12 1 0.00 0.10 0.02 -0.01 0.34 0.07 -0.03 0.51 0.12 13 6 0.00 -0.03 -0.02 0.04 0.08 -0.02 -0.01 0.02 0.02 14 1 -0.43 -0.37 0.32 -0.12 -0.08 0.12 0.11 0.12 -0.09 15 6 0.02 -0.02 -0.01 -0.06 -0.01 0.05 0.01 -0.03 0.00 16 1 0.46 0.34 -0.39 0.10 0.11 -0.09 0.12 0.07 -0.11 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1346.1758 1374.5177 1420.7987 Red. masses -- 1.4078 2.2345 4.3721 Frc consts -- 1.5031 2.4873 5.2000 IR Inten -- 3.3380 24.5650 32.3260 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 -0.04 0.05 0.05 -0.12 0.21 0.14 2 6 -0.05 -0.01 0.04 0.13 -0.11 -0.11 -0.14 0.09 0.11 3 6 0.04 0.06 -0.01 0.01 0.20 0.04 -0.02 -0.16 -0.02 4 6 -0.03 0.03 0.05 0.01 -0.07 -0.01 0.06 -0.24 -0.08 5 1 0.29 0.15 -0.17 0.35 0.19 -0.19 -0.02 -0.02 0.01 6 1 0.02 -0.29 -0.01 -0.03 -0.03 0.04 -0.04 -0.46 0.09 7 6 -0.02 -0.06 0.00 -0.05 -0.05 0.03 0.00 -0.03 -0.01 8 6 0.05 -0.02 -0.03 -0.06 -0.03 0.03 0.00 0.02 0.00 9 1 0.16 -0.16 -0.24 -0.03 -0.03 0.03 -0.22 0.06 0.31 10 1 -0.31 -0.23 0.13 0.33 0.23 -0.13 -0.04 -0.03 0.02 11 1 -0.28 0.31 0.24 0.07 -0.13 -0.07 0.05 -0.06 -0.05 12 1 -0.03 0.42 0.10 -0.04 0.18 0.06 -0.02 0.15 0.04 13 6 -0.04 -0.08 0.01 0.02 -0.03 -0.04 0.10 0.15 -0.08 14 1 0.13 0.07 -0.12 -0.30 -0.27 0.21 -0.19 -0.18 0.21 15 6 0.06 0.00 -0.04 -0.01 0.05 0.00 0.17 0.05 -0.16 16 1 -0.09 -0.10 0.07 -0.34 -0.22 0.27 -0.22 -0.23 0.26 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1564.0504 1660.7199 1759.5835 Red. masses -- 10.0024 9.1147 9.9181 Frc consts -- 14.4164 14.8110 18.0925 IR Inten -- 155.6467 31.9929 3.7731 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.44 -0.07 0.12 0.40 -0.16 -0.01 -0.02 0.00 2 6 0.03 0.02 0.00 0.01 -0.05 -0.02 0.22 0.52 -0.05 3 6 0.03 0.04 0.00 0.02 -0.04 -0.02 0.35 -0.09 -0.23 4 6 0.28 -0.11 -0.37 -0.25 -0.04 0.32 -0.02 0.01 0.03 5 1 -0.01 -0.02 0.02 -0.02 0.02 0.02 0.06 -0.20 -0.08 6 1 0.12 0.21 -0.06 0.13 -0.25 -0.12 -0.01 0.00 0.03 7 6 0.02 0.00 -0.01 0.04 0.07 -0.01 -0.19 -0.39 0.06 8 6 0.03 0.00 -0.02 -0.06 0.00 0.04 -0.28 0.03 0.17 9 1 0.19 0.04 -0.13 0.07 -0.26 -0.16 0.00 -0.02 0.01 10 1 0.00 -0.01 0.01 0.00 0.03 0.01 -0.09 0.13 0.08 11 1 -0.01 0.04 0.02 -0.02 -0.05 -0.01 -0.10 -0.14 0.03 12 1 0.02 0.02 -0.02 0.05 -0.02 -0.04 -0.19 -0.02 0.13 13 6 -0.33 -0.05 0.30 0.27 0.07 -0.30 -0.01 -0.03 0.00 14 1 -0.04 0.13 0.13 -0.02 -0.17 -0.04 0.07 0.01 -0.05 15 6 -0.17 -0.36 0.12 -0.18 -0.36 0.18 -0.04 -0.01 0.03 16 1 0.11 -0.12 -0.01 0.11 -0.10 -0.09 0.08 0.08 -0.05 17 8 0.05 -0.05 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 16 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1764.8320 2724.3037 2728.7100 Red. masses -- 9.8087 1.0947 1.0946 Frc consts -- 17.9999 4.7868 4.8021 IR Inten -- 6.0324 38.4033 41.3098 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.22 -0.33 0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.47 0.01 -0.29 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.09 0.13 0.09 -0.02 0.06 0.03 -0.19 0.59 0.25 6 1 -0.01 0.01 -0.01 -0.01 0.00 0.01 -0.04 0.00 0.05 7 6 0.15 0.29 -0.05 0.01 0.00 -0.01 0.06 -0.04 -0.05 8 6 -0.38 0.02 0.23 -0.02 -0.09 -0.01 0.00 0.01 0.00 9 1 0.00 0.00 0.02 0.01 0.02 -0.01 0.00 0.01 0.00 10 1 -0.05 0.22 0.09 -0.26 0.55 0.28 0.03 -0.07 -0.03 11 1 -0.13 -0.20 0.04 0.46 0.53 -0.15 -0.05 -0.06 0.02 12 1 0.15 0.02 -0.10 -0.07 -0.01 0.04 -0.59 -0.14 0.38 13 6 -0.06 -0.03 0.05 0.00 0.01 0.01 0.00 0.00 0.00 14 1 0.08 0.06 -0.02 0.03 -0.11 -0.08 0.00 0.00 0.00 15 6 0.04 0.05 -0.03 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 -0.07 -0.02 0.05 0.01 -0.02 -0.01 0.06 -0.13 -0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2739.0477 2740.6204 2750.4910 Red. masses -- 1.0721 1.0708 1.0737 Frc consts -- 4.7392 4.7389 4.7859 IR Inten -- 92.1890 54.0424 119.4016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.03 0.01 -0.03 0.03 0.00 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 5 1 -0.02 0.07 0.03 0.01 -0.04 -0.02 0.00 0.01 0.00 6 1 0.38 0.03 -0.41 -0.40 -0.04 0.44 -0.35 -0.03 0.38 7 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.08 -0.18 0.07 -0.02 -0.05 0.02 0.09 0.21 -0.08 10 1 -0.02 0.05 0.02 -0.02 0.03 0.02 0.00 0.00 0.00 11 1 0.05 0.06 -0.02 0.06 0.07 -0.02 -0.01 -0.01 0.00 12 1 -0.07 -0.02 0.05 0.05 0.01 -0.03 -0.09 -0.02 0.06 13 6 0.01 -0.04 -0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 14 1 -0.13 0.51 0.35 -0.15 0.58 0.41 0.01 -0.05 -0.03 15 6 0.01 -0.03 -0.01 -0.01 0.02 0.01 0.02 -0.05 -0.02 16 1 -0.18 0.39 0.16 0.12 -0.26 -0.11 -0.32 0.69 0.28 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2767.9426 2780.7364 2789.4212 Red. masses -- 1.0752 1.0547 1.0543 Frc consts -- 4.8536 4.8052 4.8333 IR Inten -- 205.1704 223.7461 142.3300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.06 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.01 0.02 0.01 -0.12 0.29 0.14 -0.22 0.55 0.26 6 1 0.15 0.01 -0.16 0.00 0.00 0.00 -0.03 0.00 0.03 7 6 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.05 0.01 8 6 -0.01 0.00 0.00 0.05 -0.01 -0.03 -0.03 0.00 0.02 9 1 0.35 0.81 -0.30 0.03 0.08 -0.03 -0.03 -0.06 0.02 10 1 0.03 -0.08 -0.04 -0.22 0.55 0.26 0.11 -0.29 -0.13 11 1 0.06 0.08 -0.02 -0.36 -0.46 0.10 0.19 0.24 -0.05 12 1 0.03 0.00 -0.02 0.26 0.04 -0.17 0.49 0.08 -0.32 13 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 0.16 0.11 -0.01 0.03 0.02 0.01 -0.03 -0.02 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.05 -0.10 -0.04 0.00 0.00 0.00 -0.02 0.05 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1185.384701930.216002100.98845 X 0.99838 0.02646 -0.05045 Y -0.02522 0.99937 0.02502 Z 0.05108 -0.02371 0.99841 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07307 0.04487 0.04123 Rotational constants (GHZ): 1.52249 0.93499 0.85900 1 imaginary frequencies ignored. Zero-point vibrational energy 344694.7 (Joules/Mol) 82.38402 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.96 113.49 184.41 215.32 287.13 (Kelvin) 348.30 415.31 445.60 474.73 573.60 606.28 642.45 693.39 789.80 860.69 862.59 1030.68 1136.49 1182.77 1208.00 1290.13 1317.30 1361.41 1367.22 1402.23 1416.41 1477.62 1493.77 1620.64 1657.99 1706.01 1711.53 1801.07 1881.76 1912.41 1936.84 1977.62 2044.21 2250.32 2389.40 2531.65 2539.20 3919.66 3926.00 3940.87 3943.14 3957.34 3982.45 4000.85 4013.35 Zero-point correction= 0.131287 (Hartree/Particle) Thermal correction to Energy= 0.141771 Thermal correction to Enthalpy= 0.142715 Thermal correction to Gibbs Free Energy= 0.094954 Sum of electronic and zero-point Energies= 0.136275 Sum of electronic and thermal Energies= 0.146759 Sum of electronic and thermal Enthalpies= 0.147703 Sum of electronic and thermal Free Energies= 0.099942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.963 38.972 100.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.954 Vibrational 87.185 33.010 29.304 Vibration 1 0.595 1.977 4.789 Vibration 2 0.600 1.963 3.919 Vibration 3 0.611 1.925 2.973 Vibration 4 0.618 1.903 2.677 Vibration 5 0.638 1.840 2.137 Vibration 6 0.658 1.776 1.788 Vibration 7 0.685 1.695 1.482 Vibration 8 0.699 1.655 1.364 Vibration 9 0.713 1.616 1.260 Vibration 10 0.765 1.473 0.968 Vibration 11 0.784 1.424 0.887 Vibration 12 0.806 1.369 0.806 Vibration 13 0.838 1.290 0.705 Vibration 14 0.904 1.142 0.546 Vibration 15 0.956 1.036 0.453 Vibration 16 0.958 1.033 0.450 Q Log10(Q) Ln(Q) Total Bot 0.211104D-43 -43.675503 -100.566563 Total V=0 0.515618D+17 16.712328 38.481558 Vib (Bot) 0.314189D-57 -57.502808 -132.405110 Vib (Bot) 1 0.407620D+01 0.610255 1.405164 Vib (Bot) 2 0.261129D+01 0.416854 0.959842 Vib (Bot) 3 0.159130D+01 0.201751 0.464549 Vib (Bot) 4 0.135502D+01 0.131947 0.303818 Vib (Bot) 5 0.999330D+00 -0.000291 -0.000671 Vib (Bot) 6 0.809210D+00 -0.091939 -0.211697 Vib (Bot) 7 0.662975D+00 -0.178503 -0.411018 Vib (Bot) 8 0.610651D+00 -0.214207 -0.493230 Vib (Bot) 9 0.566302D+00 -0.246952 -0.568628 Vib (Bot) 10 0.447506D+00 -0.349201 -0.804064 Vib (Bot) 11 0.416250D+00 -0.380646 -0.876469 Vib (Bot) 12 0.385131D+00 -0.414392 -0.954173 Vib (Bot) 13 0.346461D+00 -0.460345 -1.059984 Vib (Bot) 14 0.286177D+00 -0.543366 -1.251146 Vib (Bot) 15 0.250072D+00 -0.601935 -1.386006 Vib (Bot) 16 0.249180D+00 -0.603487 -1.389581 Vib (V=0) 0.767402D+03 2.885023 6.643011 Vib (V=0) 1 0.460675D+01 0.663394 1.527522 Vib (V=0) 2 0.315872D+01 0.499512 1.150168 Vib (V=0) 3 0.216800D+01 0.336059 0.773805 Vib (V=0) 4 0.194433D+01 0.288770 0.664917 Vib (V=0) 5 0.161743D+01 0.208827 0.480841 Vib (V=0) 6 0.145122D+01 0.161734 0.372405 Vib (V=0) 7 0.133038D+01 0.123977 0.285467 Vib (V=0) 8 0.128924D+01 0.110333 0.254050 Vib (V=0) 9 0.125545D+01 0.098798 0.227490 Vib (V=0) 10 0.117102D+01 0.068563 0.157871 Vib (V=0) 11 0.115059D+01 0.060920 0.140273 Vib (V=0) 12 0.113113D+01 0.053513 0.123217 Vib (V=0) 13 0.110831D+01 0.044659 0.102832 Vib (V=0) 14 0.107611D+01 0.031855 0.073348 Vib (V=0) 15 0.105905D+01 0.024916 0.057372 Vib (V=0) 16 0.105865D+01 0.024753 0.056995 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.784858D+06 5.894791 13.573258 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000134 -0.000047192 0.000002623 2 6 -0.000007260 0.000006800 0.000005357 3 6 0.000000808 -0.000003767 -0.000005534 4 6 0.000000534 0.000020695 0.000007486 5 1 -0.000000173 0.000002756 -0.000005005 6 1 -0.000006051 0.000004076 -0.000004222 7 6 0.000002862 -0.000001797 0.000012775 8 6 0.000000023 -0.000002265 0.000004020 9 1 0.000003197 -0.000003696 0.000001937 10 1 -0.000001174 0.000000183 0.000000068 11 1 0.000000499 0.000000978 -0.000001786 12 1 0.000000268 -0.000000557 -0.000004665 13 6 -0.006081176 0.002979328 0.006610652 14 1 -0.000001929 -0.000002235 0.000007312 15 6 -0.002173311 -0.001173680 0.003749076 16 1 -0.000002807 0.000011192 0.000002107 17 8 0.006078508 -0.002967417 -0.006632765 18 16 0.002168808 0.001173917 -0.003754485 19 8 0.000018508 0.000002682 0.000005049 ------------------------------------------------------------------- Cartesian Forces: Max 0.006632765 RMS 0.001963006 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009313798 RMS 0.001108716 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00195 0.00928 0.01039 0.01136 0.01706 Eigenvalues --- 0.01847 0.01937 0.01997 0.02287 0.02445 Eigenvalues --- 0.02918 0.03128 0.04411 0.04483 0.04591 Eigenvalues --- 0.06970 0.07786 0.08528 0.08589 0.09691 Eigenvalues --- 0.10192 0.10502 0.10723 0.10814 0.10966 Eigenvalues --- 0.13827 0.14102 0.14861 0.15854 0.18211 Eigenvalues --- 0.19652 0.25998 0.26415 0.26852 0.26933 Eigenvalues --- 0.27298 0.27943 0.27975 0.28092 0.36971 Eigenvalues --- 0.37823 0.38366 0.42552 0.46558 0.52214 Eigenvalues --- 0.58230 0.65042 0.75522 0.768281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 54.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006061 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70169 -0.00001 0.00000 0.00006 0.00006 2.70174 R2 2.06315 -0.00001 0.00000 -0.00003 -0.00003 2.06312 R3 2.59247 -0.00003 0.00000 -0.00005 -0.00005 2.59242 R4 2.81178 -0.00003 0.00000 -0.00001 -0.00001 2.81177 R5 2.53599 0.00000 0.00000 0.00000 0.00000 2.53599 R6 2.79065 -0.00001 0.00000 0.00001 0.00001 2.79066 R7 2.53375 0.00000 0.00000 0.00000 0.00000 2.53375 R8 2.80636 -0.00002 0.00000 0.00001 0.00001 2.80637 R9 2.05236 0.00000 0.00000 -0.00001 -0.00001 2.05235 R10 2.59272 -0.00001 0.00000 0.00002 0.00002 2.59275 R11 2.03970 0.00000 0.00000 -0.00002 -0.00002 2.03968 R12 2.04003 0.00000 0.00000 0.00001 0.00001 2.04005 R13 2.04223 0.00000 0.00000 0.00000 0.00000 2.04224 R14 2.04229 0.00000 0.00000 0.00000 0.00000 2.04228 R15 2.06222 0.00000 0.00000 -0.00002 -0.00002 2.06220 R16 3.84685 0.00931 0.00000 0.00000 0.00000 3.84685 R17 2.06298 -0.00001 0.00000 -0.00003 -0.00003 2.06295 R18 4.53534 0.00470 0.00000 0.00000 0.00000 4.53534 R19 2.74016 0.00003 0.00000 0.00004 0.00004 2.74020 R20 2.69117 0.00002 0.00000 0.00006 0.00006 2.69123 A1 2.06852 0.00000 0.00000 -0.00005 -0.00005 2.06847 A2 2.09667 -0.00001 0.00000 -0.00001 -0.00001 2.09666 A3 2.11126 0.00001 0.00000 0.00006 0.00006 2.11131 A4 2.15125 0.00001 0.00000 0.00001 0.00001 2.15126 A5 2.01828 -0.00001 0.00000 0.00002 0.00002 2.01830 A6 2.11358 0.00000 0.00000 -0.00003 -0.00003 2.11355 A7 2.15830 0.00002 0.00000 -0.00001 -0.00001 2.15829 A8 2.02182 -0.00004 0.00000 0.00000 0.00000 2.02182 A9 2.10287 0.00002 0.00000 0.00001 0.00001 2.10288 A10 2.08029 0.00000 0.00000 -0.00006 -0.00006 2.08024 A11 2.07050 -0.00004 0.00000 0.00000 0.00000 2.07050 A12 2.12210 0.00003 0.00000 0.00005 0.00005 2.12215 A13 2.15439 0.00000 0.00000 0.00002 0.00002 2.15442 A14 2.15801 0.00000 0.00000 -0.00001 -0.00001 2.15800 A15 1.97072 0.00000 0.00000 -0.00001 -0.00001 1.97070 A16 2.15316 0.00000 0.00000 0.00001 0.00001 2.15316 A17 2.15737 0.00000 0.00000 0.00001 0.00001 2.15738 A18 1.97265 0.00000 0.00000 -0.00002 -0.00002 1.97264 A19 2.10752 0.00007 0.00000 -0.00002 -0.00002 2.10750 A20 2.03883 -0.00002 0.00000 0.00002 0.00002 2.03885 A21 1.55318 -0.00013 0.00000 -0.00001 -0.00001 1.55317 A22 2.11934 -0.00003 0.00000 -0.00002 -0.00002 2.11932 A23 1.66545 -0.00013 0.00000 0.00002 0.00002 1.66548 A24 1.66569 0.00020 0.00000 0.00010 0.00010 1.66579 A25 2.11588 0.00003 0.00000 -0.00002 -0.00002 2.11586 A26 2.10357 -0.00002 0.00000 -0.00003 -0.00003 2.10354 A27 2.03283 -0.00001 0.00000 0.00002 0.00002 2.03285 A28 2.06959 -0.00054 0.00000 0.00002 0.00002 2.06961 A29 2.28167 -0.00002 0.00000 -0.00023 -0.00023 2.28145 D1 0.02059 0.00004 0.00000 0.00005 0.00005 0.02063 D2 3.01097 -0.00001 0.00000 0.00002 0.00002 3.01099 D3 -2.99777 0.00008 0.00000 0.00006 0.00006 -2.99771 D4 -0.00739 0.00003 0.00000 0.00003 0.00003 -0.00735 D5 -0.37671 -0.00004 0.00000 -0.00008 -0.00008 -0.37679 D6 3.03871 -0.00002 0.00000 0.00003 0.00003 3.03874 D7 2.89119 0.00000 0.00000 -0.00006 -0.00006 2.89112 D8 0.02342 0.00003 0.00000 0.00005 0.00005 0.02347 D9 0.07802 -0.00004 0.00000 0.00008 0.00008 0.07810 D10 -3.08462 0.00000 0.00000 0.00002 0.00002 -3.08460 D11 -3.05106 -0.00007 0.00000 0.00003 0.00003 -3.05103 D12 0.06948 -0.00004 0.00000 -0.00003 -0.00003 0.06945 D13 -3.12842 -0.00002 0.00000 -0.00010 -0.00010 -3.12852 D14 0.00001 -0.00002 0.00000 0.00005 0.00005 0.00006 D15 0.00001 0.00002 0.00000 -0.00004 -0.00004 -0.00004 D16 3.12844 0.00002 0.00000 0.00010 0.00010 3.12854 D17 0.32835 0.00005 0.00000 0.00009 0.00009 0.32843 D18 -3.07649 0.00002 0.00000 -0.00003 -0.00003 -3.07653 D19 -2.80103 0.00001 0.00000 0.00003 0.00003 -2.80100 D20 0.07731 -0.00001 0.00000 -0.00009 -0.00009 0.07723 D21 -3.13421 0.00002 0.00000 -0.00006 -0.00006 -3.13427 D22 0.00952 0.00002 0.00000 -0.00009 -0.00009 0.00943 D23 0.02936 -0.00002 0.00000 0.00000 0.00000 0.02937 D24 -3.11008 -0.00002 0.00000 -0.00003 -0.00003 -3.11011 D25 -0.44535 0.00001 0.00000 -0.00001 -0.00001 -0.44536 D26 2.89335 -0.00006 0.00000 0.00012 0.00012 2.89347 D27 1.22513 -0.00022 0.00000 0.00001 0.00001 1.22514 D28 2.67591 0.00004 0.00000 -0.00006 -0.00006 2.67585 D29 -0.26857 -0.00002 0.00000 0.00007 0.00007 -0.26851 D30 -1.93680 -0.00018 0.00000 -0.00004 -0.00004 -1.93684 D31 0.42388 0.00000 0.00000 0.00001 0.00001 0.42389 D32 -2.92400 0.00007 0.00000 -0.00012 -0.00012 -2.92412 D33 -1.18282 0.00021 0.00000 0.00001 0.00001 -1.18281 D34 -2.87271 -0.00006 0.00000 -0.00002 -0.00002 -2.87273 D35 0.06260 0.00001 0.00000 -0.00015 -0.00015 0.06245 D36 1.80377 0.00016 0.00000 -0.00002 -0.00002 1.80375 D37 -1.18302 -0.00001 0.00000 0.00001 0.00001 -1.18300 D38 0.92532 0.00004 0.00000 -0.00001 -0.00001 0.92532 D39 3.06085 0.00002 0.00000 -0.00001 -0.00001 3.06085 D40 -1.89854 0.00000 0.00000 0.00012 0.00012 -1.89842 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-7.726280D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4297 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3719 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4879 -DE/DX = 0.0 ! ! R5 R(2,7) 1.342 -DE/DX = 0.0 ! ! R6 R(2,15) 1.4768 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3408 -DE/DX = 0.0 ! ! R8 R(3,13) 1.4851 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0861 -DE/DX = 0.0 ! ! R10 R(4,13) 1.372 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0794 -DE/DX = 0.0 ! ! R12 R(7,12) 1.0795 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0807 -DE/DX = 0.0 ! ! R14 R(8,11) 1.0807 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0913 -DE/DX = 0.0 ! ! R16 R(13,17) 2.0357 -DE/DX = 0.0093 ! ! R17 R(15,16) 1.0917 -DE/DX = 0.0 ! ! R18 R(15,18) 2.4 -DE/DX = 0.0047 ! ! R19 R(17,18) 1.45 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4241 -DE/DX = 0.0 ! ! A1 A(4,1,6) 118.5177 -DE/DX = 0.0 ! ! A2 A(4,1,15) 120.1303 -DE/DX = 0.0 ! ! A3 A(6,1,15) 120.9661 -DE/DX = 0.0 ! ! A4 A(3,2,7) 123.2575 -DE/DX = 0.0 ! ! A5 A(3,2,15) 115.6392 -DE/DX = 0.0 ! ! A6 A(7,2,15) 121.0994 -DE/DX = 0.0 ! ! A7 A(2,3,8) 123.6614 -DE/DX = 0.0 ! ! A8 A(2,3,13) 115.8418 -DE/DX = 0.0 ! ! A9 A(8,3,13) 120.4858 -DE/DX = 0.0 ! ! A10 A(1,4,9) 119.1919 -DE/DX = 0.0 ! ! A11 A(1,4,13) 118.6308 -DE/DX = 0.0 ! ! A12 A(9,4,13) 121.5873 -DE/DX = 0.0 ! ! A13 A(2,7,5) 123.4377 -DE/DX = 0.0 ! ! A14 A(2,7,12) 123.6448 -DE/DX = 0.0 ! ! A15 A(5,7,12) 112.9138 -DE/DX = 0.0 ! ! A16 A(3,8,10) 123.3669 -DE/DX = 0.0 ! ! A17 A(3,8,11) 123.6084 -DE/DX = 0.0 ! ! A18 A(10,8,11) 113.0247 -DE/DX = 0.0 ! ! A19 A(3,13,4) 120.7519 -DE/DX = 0.0001 ! ! A20 A(3,13,14) 116.8163 -DE/DX = 0.0 ! ! A21 A(3,13,17) 88.9907 -DE/DX = -0.0001 ! ! A22 A(4,13,14) 121.4292 -DE/DX = 0.0 ! ! A23 A(4,13,17) 95.4235 -DE/DX = -0.0001 ! ! A24 A(14,13,17) 95.4367 -DE/DX = 0.0002 ! ! A25 A(1,15,2) 121.2309 -DE/DX = 0.0 ! ! A26 A(1,15,16) 120.5259 -DE/DX = 0.0 ! ! A27 A(2,15,16) 116.4728 -DE/DX = 0.0 ! ! A28 A(13,17,18) 118.579 -DE/DX = -0.0005 ! ! A29 A(17,18,19) 130.7302 -DE/DX = 0.0 ! ! D1 D(6,1,4,9) 1.1795 -DE/DX = 0.0 ! ! D2 D(6,1,4,13) 172.5157 -DE/DX = 0.0 ! ! D3 D(15,1,4,9) -171.7594 -DE/DX = 0.0001 ! ! D4 D(15,1,4,13) -0.4232 -DE/DX = 0.0 ! ! D5 D(4,1,15,2) -21.5838 -DE/DX = 0.0 ! ! D6 D(4,1,15,16) 174.1051 -DE/DX = 0.0 ! ! D7 D(6,1,15,2) 165.6527 -DE/DX = 0.0 ! ! D8 D(6,1,15,16) 1.3417 -DE/DX = 0.0 ! ! D9 D(7,2,3,8) 4.4705 -DE/DX = 0.0 ! ! D10 D(7,2,3,13) -176.7356 -DE/DX = 0.0 ! ! D11 D(15,2,3,8) -174.8129 -DE/DX = -0.0001 ! ! D12 D(15,2,3,13) 3.9811 -DE/DX = 0.0 ! ! D13 D(3,2,7,5) -179.245 -DE/DX = 0.0 ! ! D14 D(3,2,7,12) 0.0007 -DE/DX = 0.0 ! ! D15 D(15,2,7,5) 0.0005 -DE/DX = 0.0 ! ! D16 D(15,2,7,12) 179.2462 -DE/DX = 0.0 ! ! D17 D(3,2,15,1) 18.8129 -DE/DX = 0.0 ! ! D18 D(3,2,15,16) -176.2702 -DE/DX = 0.0 ! ! D19 D(7,2,15,1) -160.4872 -DE/DX = 0.0 ! ! D20 D(7,2,15,16) 4.4297 -DE/DX = 0.0 ! ! D21 D(2,3,8,10) -179.5772 -DE/DX = 0.0 ! ! D22 D(2,3,8,11) 0.5457 -DE/DX = 0.0 ! ! D23 D(13,3,8,10) 1.6824 -DE/DX = 0.0 ! ! D24 D(13,3,8,11) -178.1947 -DE/DX = 0.0 ! ! D25 D(2,3,13,4) -25.5167 -DE/DX = 0.0 ! ! D26 D(2,3,13,14) 165.7768 -DE/DX = -0.0001 ! ! D27 D(2,3,13,17) 70.1946 -DE/DX = -0.0002 ! ! D28 D(8,3,13,4) 153.3184 -DE/DX = 0.0 ! ! D29 D(8,3,13,14) -15.388 -DE/DX = 0.0 ! ! D30 D(8,3,13,17) -110.9703 -DE/DX = -0.0002 ! ! D31 D(1,4,13,3) 24.2865 -DE/DX = 0.0 ! ! D32 D(1,4,13,14) -167.5328 -DE/DX = 0.0001 ! ! D33 D(1,4,13,17) -67.7708 -DE/DX = 0.0002 ! ! D34 D(9,4,13,3) -164.5941 -DE/DX = -0.0001 ! ! D35 D(9,4,13,14) 3.5865 -DE/DX = 0.0 ! ! D36 D(9,4,13,17) 103.3486 -DE/DX = 0.0002 ! ! D37 D(3,13,17,18) -67.7819 -DE/DX = 0.0 ! ! D38 D(4,13,17,18) 53.0171 -DE/DX = 0.0 ! ! D39 D(14,13,17,18) 175.374 -DE/DX = 0.0 ! ! D40 D(13,17,18,19) -108.7785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8O2S1|LB3714|17-Mar-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.4509457649,0.6829033505,0.1705940472|C,-4 .1929041362,-0.3480614999,-1.2668863372|C,-4.651471935,1.0186796165,-1 .6352224384|C,-2.8639417617,1.9965004373,-0.2139277869|H,-4.5439053783 ,-2.45446619,-1.3130444347|H,-1.6622547277,0.5825940359,0.9188400973|C ,-4.8677255662,-1.4624567115,-1.5888655402|C,-5.8187492787,1.271953155 9,-2.2443785829|H,-2.372981521,2.8574094607,0.2302833747|H,-6.14417806 2,2.2661311005,-2.5157189272|H,-6.5318862307,0.5056744621,-2.513138179 |H,-5.796076575,-1.4613661891,-2.1398362392|C,-3.7400734024,2.12996051 88,-1.2613022154|H,-3.9310800032,3.0999764459,-1.7233392407|C,-2.93485 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 14:31:08 2017.