Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7688. 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 15-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\1st trans min to min\done pm6 min.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 -5.24911 -0.55086 0.08696 C -3.80333 -0.55086 0.08696 C -3.10465 0.6428 -0.0009 C -3.83114 1.84207 0.08709 C -5.2211 1.84207 0.0872 C -5.94764 0.64281 0.17506 C -5.67611 -1.94168 0.17671 C -3.37635 -1.9415 -0.00316 H -2.00586 0.65929 0.00016 H -3.28516 2.79475 0.15689 H -5.76711 2.79474 0.01765 H -7.0464 0.65948 0.17404 S -4.73068 -2.62251 -1.86978 O -3.5154 -3.76602 -1.93583 O -5.87192 -3.83956 -1.79738 H -2.33363 -2.18106 -0.01868 H -4.10562 -2.72285 -0.05379 H -4.94684 -2.72304 0.22713 H -6.71883 -2.18127 0.19217 Add virtual bond connecting atoms H17 and S13 Dist= 3.63D+00. The following ModRedundant input section has been read: B 8 13 F B 7 13 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3858 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3859 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 2.3549 Frozen ! ! R14 R(7,18) 1.07 estimate D2E/DX2 ! ! R15 R(7,19) 1.07 estimate D2E/DX2 ! ! R16 R(8,13) 2.4046 Frozen ! ! R17 R(8,16) 1.07 estimate D2E/DX2 ! ! R18 R(8,17) 1.07 estimate D2E/DX2 ! ! R19 R(13,14) 1.67 estimate D2E/DX2 ! ! R20 R(13,15) 1.67 estimate D2E/DX2 ! ! R21 R(13,17) 1.9232 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2683 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.0878 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2742 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.0806 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.0707 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.1277 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.0734 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.1309 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,18) 120.0 estimate D2E/DX2 ! ! A20 A(1,7,19) 120.0 estimate D2E/DX2 ! ! A21 A(18,7,19) 120.0 estimate D2E/DX2 ! ! A22 A(2,8,16) 120.0 estimate D2E/DX2 ! ! A23 A(2,8,17) 120.0 estimate D2E/DX2 ! ! A24 A(16,8,17) 120.0 estimate D2E/DX2 ! ! A25 A(14,13,15) 90.0 estimate D2E/DX2 ! ! A26 A(14,13,17) 76.414 estimate D2E/DX2 ! ! A27 A(15,13,17) 98.23 estimate D2E/DX2 ! ! A28 A(8,17,13) 103.1852 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -8.4306 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.4864 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.483 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 7.4 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 8.1573 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.8634 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 177.9399 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -10.354 estimate D2E/DX2 ! ! D9 D(2,1,7,18) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,7,19) 180.0 estimate D2E/DX2 ! ! D11 D(6,1,7,18) -170.7797 estimate D2E/DX2 ! ! D12 D(6,1,7,19) 9.2203 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 8.1516 estimate D2E/DX2 ! ! D14 D(1,2,3,9) 179.8618 estimate D2E/DX2 ! ! D15 D(8,2,3,4) 177.9309 estimate D2E/DX2 ! ! D16 D(8,2,3,9) -10.3588 estimate D2E/DX2 ! ! D17 D(1,2,8,16) 180.0 estimate D2E/DX2 ! ! D18 D(1,2,8,17) 0.0 estimate D2E/DX2 ! ! D19 D(3,2,8,16) 9.2227 estimate D2E/DX2 ! ! D20 D(3,2,8,17) -170.7773 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -8.2198 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 171.7795 estimate D2E/DX2 ! ! D23 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 8.38 estimate D2E/DX2 ! ! D26 D(3,4,5,11) -171.6288 estimate D2E/DX2 ! ! D27 D(10,4,5,6) -171.6193 estimate D2E/DX2 ! ! D28 D(10,4,5,11) 8.3718 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -8.2263 estimate D2E/DX2 ! ! D30 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D31 D(11,5,6,1) 171.7825 estimate D2E/DX2 ! ! D32 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D33 D(2,8,17,13) 76.2326 estimate D2E/DX2 ! ! D34 D(16,8,17,13) -103.7674 estimate D2E/DX2 ! ! D35 D(14,13,15,17) 76.2698 estimate D2E/DX2 ! ! D36 D(14,13,17,8) 93.6042 estimate D2E/DX2 ! ! D37 D(15,13,17,8) -178.399 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.249109 -0.550858 0.086955 2 6 0 -3.803330 -0.550858 0.086955 3 6 0 -3.104649 0.642801 -0.000897 4 6 0 -3.831137 1.842070 0.087085 5 6 0 -5.221100 1.842069 0.087202 6 6 0 -5.947642 0.642814 0.175058 7 6 0 -5.676113 -1.941684 0.176709 8 6 0 -3.376353 -1.941500 -0.003161 9 1 0 -2.005862 0.659294 0.000164 10 1 0 -3.285164 2.794755 0.156894 11 1 0 -5.767110 2.794740 0.017653 12 1 0 -7.046404 0.659479 0.174039 13 16 0 -4.730683 -2.622508 -1.869783 14 8 0 -3.515396 -3.766019 -1.935826 15 8 0 -5.871924 -3.839565 -1.797380 16 1 0 -2.333631 -2.181063 -0.018685 17 1 0 -4.105617 -2.722851 -0.053793 18 1 0 -4.946837 -2.723038 0.227132 19 1 0 -6.718831 -2.181266 0.192170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.455859 1.385891 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.385844 2.455746 2.848433 2.434246 1.404919 7 C 1.457664 2.334474 3.650141 4.210554 3.812064 8 C 2.334357 1.457503 2.598545 3.811873 4.210303 9 H 3.462752 2.168615 1.098911 2.176728 3.426994 10 H 3.880089 3.386224 2.165269 1.100258 2.158776 11 H 3.386170 3.879982 3.423432 2.158795 1.100248 12 H 2.168587 3.462663 3.945671 3.426956 2.176648 13 S 2.896433 2.996756 4.098654 4.956912 4.899261 14 O 4.175484 3.809437 4.832220 5.970136 6.201026 15 O 3.841121 4.318032 5.565677 6.324318 6.021311 16 H 3.341967 2.197440 2.927285 4.294102 4.953210 17 H 2.458646 2.197440 3.511745 4.575336 4.701349 18 H 2.197586 2.458786 3.843765 4.701555 4.575479 19 H 2.197586 3.342073 4.590745 4.953490 4.294351 6 7 8 9 10 6 C 0.000000 7 C 2.598722 0.000000 8 C 3.649927 2.306783 0.000000 9 H 3.945693 4.501888 2.939793 0.000000 10 H 3.423444 5.305740 4.739836 2.494268 0.000000 11 H 2.165214 4.739967 5.305480 4.325208 2.485849 12 H 1.098889 2.940026 4.501752 5.043540 4.325116 13 S 4.040383 2.354886 2.404634 4.657422 5.961852 14 O 5.459804 3.529830 2.661465 5.060646 6.890300 15 O 4.897751 2.745418 3.612444 6.198171 7.384085 16 H 4.590522 3.356734 1.070000 2.859269 5.069024 17 H 3.843583 1.769127 1.070000 3.981305 5.582250 18 H 3.511877 1.070000 1.769254 4.487875 5.762997 19 H 2.927534 1.070000 3.356755 5.506153 6.045833 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 S 5.829509 4.506797 0.000000 14 O 7.206237 6.041902 1.670000 0.000000 15 O 6.878905 5.050475 1.670000 2.361737 0.000000 16 H 6.045554 5.506002 3.060604 2.753921 4.293472 17 H 5.762767 4.487794 1.923173 2.231279 2.721577 18 H 5.582347 3.981510 2.110422 2.795571 2.490194 19 H 5.069207 2.859627 2.898116 4.159543 2.724980 16 17 18 19 16 H 0.000000 17 H 1.853294 0.000000 18 H 2.680114 0.886888 0.000000 19 H 4.390266 2.680056 1.853294 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 -0.837905 -0.703072 0.403409 2 6 0 -0.897813 0.740811 0.446895 3 6 0 -2.005221 1.409439 -0.050374 4 6 0 -3.122874 0.647028 -0.428994 5 6 0 -3.065321 -0.741117 -0.470693 6 6 0 -1.951552 -1.437416 0.027789 7 6 0 0.440980 -1.095022 0.982729 8 6 0 0.411065 1.209475 0.884514 9 1 0 -2.066481 2.506284 -0.022369 10 1 0 -4.057230 1.162995 -0.696063 11 1 0 -3.903631 -1.309690 -0.900236 12 1 0 -1.921157 -2.535152 -0.012303 13 16 0 1.780975 -0.043774 -0.643549 14 8 0 2.818506 1.204311 -0.250210 15 8 0 2.934119 -1.153069 -0.165404 16 1 0 0.596384 2.258107 0.989053 17 1 0 1.186634 0.504904 1.101246 18 1 0 1.119289 -0.347326 1.337337 19 1 0 0.701439 -2.130431 1.053372 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2324748 0.6264166 0.5429199 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 333.8314580621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.275757402065 A.U. after 27 cycles NFock= 26 Conv=0.75D-08 -V/T= 1.0082 ********************************************************************** 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 -- -1.17520 -1.11264 -1.04304 -0.99383 -0.94351 Alpha occ. eigenvalues -- -0.92514 -0.87505 -0.80098 -0.77157 -0.74072 Alpha occ. eigenvalues -- -0.68624 -0.64089 -0.59659 -0.57716 -0.55528 Alpha occ. eigenvalues -- -0.54257 -0.54005 -0.53328 -0.49231 -0.48302 Alpha occ. eigenvalues -- -0.47022 -0.45944 -0.44015 -0.41666 -0.40293 Alpha occ. eigenvalues -- -0.38437 -0.37724 -0.37119 -0.32192 Alpha virt. eigenvalues -- -0.10631 -0.05521 -0.02219 0.00163 0.00240 Alpha virt. eigenvalues -- 0.01579 0.06405 0.10896 0.11736 0.12053 Alpha virt. eigenvalues -- 0.12298 0.12834 0.13612 0.14379 0.14759 Alpha virt. eigenvalues -- 0.14839 0.15017 0.15112 0.15442 0.16619 Alpha virt. eigenvalues -- 0.17462 0.18439 0.19197 0.19472 0.19760 Alpha virt. eigenvalues -- 0.20854 0.21354 0.23494 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.936630 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.992384 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151208 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138936 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.100429 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.189429 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.465927 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.384603 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.833528 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841354 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.844665 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830585 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.848478 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.624654 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.614426 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.822524 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.781640 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.780124 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.818475 Mulliken charges: 1 1 C 0.063370 2 C 0.007616 3 C -0.151208 4 C -0.138936 5 C -0.100429 6 C -0.189429 7 C -0.465927 8 C -0.384603 9 H 0.166472 10 H 0.158646 11 H 0.155335 12 H 0.169415 13 S 1.151522 14 O -0.624654 15 O -0.614426 16 H 0.177476 17 H 0.218360 18 H 0.219876 19 H 0.181525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.063370 2 C 0.007616 3 C 0.015263 4 C 0.019710 5 C 0.054905 6 C -0.020014 7 C -0.064525 8 C 0.011233 13 S 1.151522 14 O -0.624654 15 O -0.614426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.4699 Y= 0.0467 Z= -2.1543 Tot= 7.7745 N-N= 3.338314580621D+02 E-N=-5.960413586863D+02 KE=-3.372361047425D+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 -0.014814013 -0.111738176 0.027840414 2 6 0.015529627 -0.115329540 -0.020061584 3 6 0.011782012 0.062733268 0.016677945 4 6 0.060976797 -0.022954731 -0.006186484 5 6 -0.060170271 -0.023050455 0.005936412 6 6 -0.011773420 0.060963438 -0.017543192 7 6 -0.084262733 0.119952739 -0.009728157 8 6 0.089061920 0.129173516 -0.002982341 9 1 -0.004668352 -0.000533139 -0.002644507 10 1 -0.002103622 -0.003483644 -0.003124318 11 1 0.002026071 -0.003283141 0.003439759 12 1 0.004831054 -0.000595900 0.003073849 13 16 -0.005898267 -0.212998798 -0.054836661 14 8 -0.067526678 0.099587543 -0.002753951 15 8 0.061625557 0.105595247 -0.009361662 16 1 0.003100360 -0.004081758 0.001070241 17 1 0.130659623 -0.039657194 -0.001980731 18 1 -0.125237350 -0.036770570 0.070749611 19 1 -0.003138317 -0.003528707 0.002415358 ------------------------------------------------------------------- Cartesian Forces: Max 0.212998798 RMS 0.060612800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.359236786 RMS 0.087639659 Search for a local minimum. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00865 0.01069 0.01326 0.01326 Eigenvalues --- 0.01685 0.01814 0.01832 0.02084 0.02131 Eigenvalues --- 0.02149 0.02194 0.02209 0.02216 0.08576 Eigenvalues --- 0.09021 0.13285 0.14626 0.15827 0.15830 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17862 0.19556 0.21891 0.22434 0.24169 Eigenvalues --- 0.24780 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.35654 0.36592 0.37230 0.37230 0.37230 Eigenvalues --- 0.37259 0.37354 0.39757 0.39757 0.41910 Eigenvalues --- 0.43677 0.46151 0.46896 0.478301000.00000 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 --- 1000.00000 RFO step: Lambda=-7.03459511D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.16393998 RMS(Int)= 0.01256281 Iteration 2 RMS(Cart)= 0.01899028 RMS(Int)= 0.00090867 Iteration 3 RMS(Cart)= 0.00037026 RMS(Int)= 0.00089156 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00089156 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089156 Iteration 1 RMS(Cart)= 0.00030904 RMS(Int)= 0.00004152 Iteration 2 RMS(Cart)= 0.00001559 RMS(Int)= 0.00004250 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00004260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.22444 0.00000 0.08597 0.08492 2.81704 R2 2.61886 0.06225 0.00000 0.02195 0.02193 2.64079 R3 2.75459 0.00747 0.00000 0.00242 0.00250 2.75708 R4 2.61895 0.05873 0.00000 0.02086 0.02073 2.63968 R5 2.75428 -0.08160 0.00000 -0.02900 -0.03003 2.72426 R6 2.65490 -0.05401 0.00000 -0.01970 -0.01966 2.63523 R7 2.07664 -0.00468 0.00000 -0.00182 -0.00182 2.07483 R8 2.62665 0.00189 0.00000 -0.00066 -0.00051 2.62614 R9 2.07919 -0.00426 0.00000 -0.00165 -0.00165 2.07753 R10 2.65491 -0.04811 0.00000 -0.01774 -0.01760 2.63731 R11 2.07917 -0.00407 0.00000 -0.00158 -0.00158 2.07759 R12 2.07660 -0.00484 0.00000 -0.00188 -0.00188 2.07472 R13 4.45009 0.16490 0.00000 0.00000 0.00000 4.45009 R14 2.02201 -0.05517 0.00000 -0.02073 -0.02073 2.00128 R15 2.02201 0.00388 0.00000 0.00146 0.00146 2.02347 R16 4.54410 0.01880 0.00000 0.00000 0.00000 4.54410 R17 2.02201 0.00392 0.00000 0.00147 0.00147 2.02348 R18 2.02201 -0.05135 0.00000 -0.01976 -0.01973 2.00228 R19 3.15584 -0.11722 0.00000 -0.04303 -0.04303 3.11282 R20 3.15584 -0.11947 0.00000 -0.04385 -0.04385 3.11199 R21 3.63427 -0.06161 0.00000 -0.02968 -0.03051 3.60376 A1 2.09908 -0.08498 0.00000 -0.03450 -0.03405 2.06503 A2 1.86809 0.35924 0.00000 0.15530 0.15370 2.02179 A3 2.30537 -0.27006 0.00000 -0.11852 -0.11726 2.18811 A4 2.09918 -0.05292 0.00000 -0.02220 -0.02153 2.07765 A5 1.86811 0.25798 0.00000 0.11458 0.11126 1.97937 A6 2.30524 -0.21102 0.00000 -0.09546 -0.09308 2.21216 A7 2.06072 0.05603 0.00000 0.02537 0.02480 2.08552 A8 2.11408 -0.02865 0.00000 -0.01310 -0.01280 2.10128 A9 2.09922 -0.02902 0.00000 -0.01294 -0.01270 2.08653 A10 2.11427 0.00212 0.00000 -0.00147 -0.00167 2.11260 A11 2.07888 -0.00107 0.00000 0.00073 0.00083 2.07971 A12 2.09003 -0.00105 0.00000 0.00074 0.00084 2.09088 A13 2.11431 0.01164 0.00000 0.00246 0.00232 2.11663 A14 2.09008 -0.00583 0.00000 -0.00123 -0.00118 2.08890 A15 2.07880 -0.00581 0.00000 -0.00122 -0.00117 2.07763 A16 2.06077 0.06640 0.00000 0.02962 0.02928 2.09005 A17 2.11413 -0.03085 0.00000 -0.01391 -0.01375 2.10039 A18 2.09911 -0.03712 0.00000 -0.01635 -0.01620 2.08291 A19 2.09440 0.15949 0.00000 0.07465 0.07448 2.16888 A20 2.09440 -0.07684 0.00000 -0.03596 -0.03613 2.05827 A21 2.09440 -0.08266 0.00000 -0.03869 -0.03885 2.05554 A22 2.09440 0.00024 0.00000 -0.00216 -0.00100 2.09340 A23 2.09440 0.00600 0.00000 0.00736 0.00503 2.09942 A24 2.09440 -0.00624 0.00000 -0.00520 -0.00405 2.09034 A25 1.57080 0.05520 0.00000 0.02556 0.02554 1.59634 A26 1.33368 0.00399 0.00000 0.00255 0.00246 1.33613 A27 1.71444 0.02332 0.00000 0.01035 0.01035 1.72479 A28 1.80092 0.06767 0.00000 0.02486 0.02576 1.82668 D1 -0.14714 -0.01969 0.00000 -0.00868 -0.00873 -0.15587 D2 3.13263 0.03551 0.00000 0.01880 0.02007 -3.13048 D3 3.13257 -0.02556 0.00000 -0.01405 -0.01661 3.11596 D4 0.12915 0.02964 0.00000 0.01343 0.01220 0.14135 D5 0.14237 0.00309 0.00000 0.00030 0.00067 0.14304 D6 3.13921 -0.01204 0.00000 -0.00597 -0.00576 3.13345 D7 3.10564 0.07451 0.00000 0.03514 0.03515 3.14079 D8 -0.18071 0.05937 0.00000 0.02887 0.02872 -0.15199 D9 0.00000 0.07894 0.00000 0.04388 0.04381 0.04381 D10 3.14159 0.01729 0.00000 0.00911 0.00905 -3.13254 D11 -2.98067 0.04054 0.00000 0.02350 0.02356 -2.95711 D12 0.16092 -0.02111 0.00000 -0.01127 -0.01120 0.14972 D13 0.14227 0.03248 0.00000 0.01528 0.01528 0.15755 D14 3.13918 0.01742 0.00000 0.00902 0.00885 -3.13515 D15 3.10548 0.00952 0.00000 0.00152 0.00214 3.10762 D16 -0.18079 -0.00554 0.00000 -0.00474 -0.00428 -0.18508 D17 3.14159 -0.11703 0.00000 -0.06131 -0.06335 3.07825 D18 0.00000 -0.13048 0.00000 -0.06727 -0.06956 -0.06956 D19 0.16097 -0.07850 0.00000 -0.04111 -0.04196 0.11901 D20 -2.98063 -0.09195 0.00000 -0.04707 -0.04817 -3.02880 D21 -0.14346 -0.01329 0.00000 -0.00679 -0.00672 -0.15018 D22 2.99812 -0.01314 0.00000 -0.00602 -0.00609 2.99203 D23 3.14153 0.00169 0.00000 -0.00054 -0.00030 3.14123 D24 -0.00007 0.00185 0.00000 0.00023 0.00032 0.00025 D25 0.14626 -0.01650 0.00000 -0.00763 -0.00778 0.13848 D26 -2.99549 0.00043 0.00000 0.00057 0.00044 -2.99505 D27 -2.99532 -0.01666 0.00000 -0.00841 -0.00841 -3.00373 D28 0.14612 0.00027 0.00000 -0.00021 -0.00019 0.14593 D29 -0.14358 0.01280 0.00000 0.00693 0.00681 -0.13676 D30 3.14148 0.02736 0.00000 0.01297 0.01302 -3.12869 D31 2.99817 -0.00402 0.00000 -0.00122 -0.00135 2.99681 D32 0.00004 0.01053 0.00000 0.00483 0.00485 0.00489 D33 1.33051 -0.18442 0.00000 -0.09899 -0.10164 1.22887 D34 -1.81108 -0.19787 0.00000 -0.10495 -0.10784 -1.91893 D35 1.33116 0.01143 0.00000 0.00602 0.00611 1.33727 D36 1.63370 -0.02868 0.00000 -0.01367 -0.01367 1.62003 D37 -3.11365 0.02359 0.00000 0.01075 0.01076 -3.10289 Item Value Threshold Converged? Maximum Force 0.350998 0.000450 NO RMS Force 0.086671 0.000300 NO Maximum Displacement 0.837982 0.001800 NO RMS Displacement 0.175350 0.001200 NO Predicted change in Energy=-2.719363D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.276034 -0.594454 0.080468 2 6 0 -3.785324 -0.598173 0.078415 3 6 0 -3.104328 0.618223 -0.010121 4 6 0 -3.816017 1.812742 0.096023 5 6 0 -5.205612 1.820148 0.110556 6 6 0 -5.935721 0.633067 0.184695 7 6 0 -5.915138 -1.904570 0.141941 8 6 0 -3.216033 -1.916562 -0.048112 9 1 0 -2.006653 0.640921 -0.019580 10 1 0 -3.263833 2.760626 0.168474 11 1 0 -5.745596 2.776216 0.055259 12 1 0 -7.032805 0.675140 0.181774 13 16 0 -4.739107 -2.677708 -1.746100 14 8 0 -3.421844 -3.613942 -2.064932 15 8 0 -5.699528 -4.006772 -1.594078 16 1 0 -2.154307 -2.035651 -0.119697 17 1 0 -3.843466 -2.770206 -0.065019 18 1 0 -5.390278 -2.820913 0.221858 19 1 0 -6.985266 -1.941317 0.136666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490715 0.000000 3 C 2.488995 1.396858 0.000000 4 C 2.815401 2.411174 1.394505 0.000000 5 C 2.415816 2.804733 2.423754 1.389691 0.000000 6 C 1.397447 2.480212 2.838126 2.427476 1.395607 7 C 1.458985 2.499363 3.779981 4.269288 3.791825 8 C 2.451144 1.441615 2.537529 3.780009 4.236343 9 H 3.496429 2.169938 1.097951 2.158779 3.411869 10 H 3.913216 3.400235 2.155744 1.099382 2.158323 11 H 3.403313 3.902525 3.411379 2.157133 1.099412 12 H 2.169879 3.489719 3.933573 3.413095 2.157487 13 S 2.822160 2.926265 4.068081 4.940613 4.888303 14 O 4.142230 3.717650 4.715324 5.854400 6.119143 15 O 3.824574 4.252053 5.534849 6.345928 6.091201 16 H 3.444168 2.183073 2.820920 4.197373 4.922465 17 H 2.609083 2.177541 3.468543 4.585859 4.791411 18 H 2.233867 2.745364 4.136065 4.895395 4.646067 19 H 2.176849 3.470887 4.651287 4.913120 4.161306 6 7 8 9 10 6 C 0.000000 7 C 2.538080 0.000000 8 C 3.735172 2.705815 0.000000 9 H 3.934382 4.667105 2.829158 0.000000 10 H 3.415517 5.366021 4.682445 2.471642 0.000000 11 H 2.155456 4.684658 5.332124 4.306365 2.484393 12 H 1.097895 2.811702 4.619255 5.030300 4.307503 13 S 4.015107 2.354886 2.404634 4.632546 5.951261 14 O 5.423789 3.742827 2.644054 4.928498 6.756345 15 O 4.974729 2.734868 3.595377 6.141451 7.405193 16 H 4.638297 3.772199 1.070779 2.682510 4.931365 17 H 4.002768 2.254769 1.059559 3.874498 5.566022 18 H 3.496979 1.059032 2.370248 4.846804 5.973123 19 H 2.780522 1.070772 3.773841 5.610611 5.996527 11 12 13 14 15 11 H 0.000000 12 H 2.467273 0.000000 13 S 5.831227 4.496592 0.000000 14 O 7.122441 6.040112 1.647231 0.000000 15 O 6.980786 5.181851 1.646794 2.358784 0.000000 16 H 6.006832 5.589187 3.120676 2.807418 4.315983 17 H 5.864756 4.701404 1.907030 2.211178 2.704086 18 H 5.610870 3.862886 2.077833 3.119781 2.190781 19 H 4.878373 2.617277 3.021971 4.510287 2.985750 16 17 18 19 16 H 0.000000 17 H 1.842775 0.000000 18 H 3.347358 1.574007 0.000000 19 H 4.838676 3.255556 1.823440 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 -0.804179 -0.760665 0.343625 2 6 0 -0.844833 0.722588 0.486944 3 6 0 -1.970980 1.416576 0.038183 4 6 0 -3.103704 0.705232 -0.356243 5 6 0 -3.073958 -0.678661 -0.479508 6 6 0 -1.968636 -1.419875 -0.059289 7 6 0 0.417893 -1.410826 0.804567 8 6 0 0.415178 1.293553 0.892684 9 1 0 -2.021878 2.509720 0.127290 10 1 0 -4.031991 1.253154 -0.572359 11 1 0 -3.931798 -1.204366 -0.922738 12 1 0 -1.973917 -2.510780 -0.182861 13 16 0 1.773694 -0.055066 -0.562625 14 8 0 2.722075 1.281816 -0.399254 15 8 0 2.991085 -1.034152 -0.041781 16 1 0 0.519891 2.356323 0.970934 17 1 0 1.237973 0.665746 1.119694 18 1 0 1.230338 -0.902406 1.255113 19 1 0 0.486310 -2.475164 0.709412 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1669658 0.6380153 0.5391698 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3750219215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\1st trans min to min\done pm6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999763 -0.021760 -0.000775 -0.000035 Ang= -2.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.162234726285 A.U. after 19 cycles NFock= 18 Conv=0.33D-08 -V/T= 1.0048 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 -0.003550215 -0.107591263 0.027191270 2 6 -0.007117757 -0.105902974 -0.022653785 3 6 0.008457618 0.055132753 0.017452983 4 6 0.059535066 -0.019845076 -0.006321721 5 6 -0.059913406 -0.019702026 0.005253214 6 6 -0.007374391 0.054553668 -0.017472181 7 6 0.014381683 0.104803228 -0.008043008 8 6 -0.004484457 0.100250794 0.010455281 9 1 -0.003407172 -0.001464212 -0.002740031 10 1 -0.002038739 -0.002486659 -0.003035497 11 1 0.001874804 -0.002418191 0.003442396 12 1 0.003476122 -0.001455777 0.003410659 13 16 0.024500560 -0.199929265 -0.067070960 14 8 -0.074940504 0.083888479 0.010958080 15 8 0.042911823 0.102396416 -0.011242815 16 1 0.002844866 -0.005146622 -0.000361387 17 1 0.014807276 -0.019517932 0.032229199 18 1 -0.006459188 -0.011360053 0.027427933 19 1 -0.003503990 -0.004205289 0.001120369 ------------------------------------------------------------------- Cartesian Forces: Max 0.199929265 RMS 0.048357172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.109729236 RMS 0.025245456 Search for a local minimum. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.14D-01 DEPred=-2.72D-01 R= 4.17D-01 Trust test= 4.17D-01 RLast= 3.59D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00960 0.01059 0.01328 0.01345 Eigenvalues --- 0.01696 0.01794 0.01821 0.02084 0.02131 Eigenvalues --- 0.02148 0.02197 0.02208 0.02217 0.08562 Eigenvalues --- 0.10087 0.13662 0.14644 0.15821 0.15825 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16511 Eigenvalues --- 0.17743 0.21896 0.22385 0.23597 0.24216 Eigenvalues --- 0.33455 0.33654 0.33675 0.33804 0.33823 Eigenvalues --- 0.35209 0.35829 0.36857 0.37230 0.37230 Eigenvalues --- 0.37239 0.38504 0.39757 0.41897 0.43638 Eigenvalues --- 0.46087 0.46872 0.47512 2.098451000.00000 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 --- 1000.00000 RFO step: Lambda=-2.60558052D-01 EMin= 2.29970063D-03 Quartic linear search produced a step of 0.95383. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.17393056 RMS(Int)= 0.01936767 Iteration 2 RMS(Cart)= 0.02169316 RMS(Int)= 0.00098381 Iteration 3 RMS(Cart)= 0.00019518 RMS(Int)= 0.00097296 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00097296 Iteration 1 RMS(Cart)= 0.00009061 RMS(Int)= 0.00001758 Iteration 2 RMS(Cart)= 0.00001616 RMS(Int)= 0.00001888 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00001945 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00001958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81704 -0.00035 0.08100 -0.03560 0.04589 2.86294 R2 2.64079 0.03598 0.02091 0.03384 0.05493 2.69572 R3 2.75708 -0.07956 0.00238 -0.11612 -0.11372 2.64336 R4 2.63968 0.03702 0.01977 0.03602 0.05596 2.69564 R5 2.72426 -0.07432 -0.02864 -0.08960 -0.11806 2.60620 R6 2.63523 -0.02751 -0.01876 -0.02645 -0.04541 2.58982 R7 2.07483 -0.00341 -0.00173 -0.00438 -0.00612 2.06871 R8 2.62614 0.04200 -0.00049 0.05068 0.04984 2.67598 R9 2.07753 -0.00337 -0.00158 -0.00440 -0.00598 2.07155 R10 2.63731 -0.02774 -0.01679 -0.02806 -0.04503 2.59228 R11 2.07759 -0.00320 -0.00151 -0.00417 -0.00568 2.07191 R12 2.07472 -0.00354 -0.00179 -0.00455 -0.00634 2.06838 R13 4.45009 0.03892 0.00000 0.00000 0.00000 4.45009 R14 2.00128 0.00870 -0.01977 0.02204 0.00227 2.00355 R15 2.02347 0.00364 0.00139 0.00456 0.00595 2.02942 R16 4.54410 0.01365 0.00000 0.00000 0.00000 4.54410 R17 2.02348 0.00342 0.00140 0.00423 0.00564 2.02912 R18 2.00228 0.01493 -0.01882 0.02458 0.00604 2.00831 R19 3.11282 -0.10973 -0.04104 -0.13122 -0.17226 2.94055 R20 3.11199 -0.10870 -0.04183 -0.12941 -0.17124 2.94075 R21 3.60376 0.03214 -0.02910 0.08790 0.05925 3.66301 A1 2.06503 -0.00436 -0.03247 0.00706 -0.02496 2.04007 A2 2.02179 0.02731 0.14660 -0.00210 0.14466 2.16645 A3 2.18811 -0.02241 -0.11185 -0.00375 -0.11649 2.07162 A4 2.07765 -0.00474 -0.02053 -0.00119 -0.02147 2.05619 A5 1.97937 0.02374 0.10612 0.01271 0.11850 2.09787 A6 2.21216 -0.01966 -0.08878 -0.01268 -0.10187 2.11030 A7 2.08552 0.00506 0.02365 0.00370 0.02738 2.11290 A8 2.10128 -0.00384 -0.01221 -0.00445 -0.01665 2.08462 A9 2.08653 -0.00061 -0.01211 0.00338 -0.00885 2.07768 A10 2.11260 -0.00028 -0.00160 -0.00275 -0.00476 2.10784 A11 2.07971 0.00052 0.00079 0.00220 0.00319 2.08291 A12 2.09088 -0.00024 0.00080 0.00054 0.00155 2.09242 A13 2.11663 0.00017 0.00222 -0.00402 -0.00243 2.11421 A14 2.08890 -0.00042 -0.00112 0.00130 0.00048 2.08937 A15 2.07763 0.00025 -0.00112 0.00274 0.00191 2.07954 A16 2.09005 0.00516 0.02793 0.00134 0.02931 2.11936 A17 2.10039 -0.00339 -0.01311 -0.00274 -0.01603 2.08436 A18 2.08291 -0.00111 -0.01545 0.00418 -0.01124 2.07168 A19 2.16888 0.01199 0.07104 0.00413 0.07359 2.24247 A20 2.05827 -0.00213 -0.03446 0.00552 -0.03053 2.02774 A21 2.05554 -0.01051 -0.03706 -0.01179 -0.05045 2.00509 A22 2.09340 0.00368 -0.00095 0.00218 0.00095 2.09435 A23 2.09942 0.00249 0.00480 0.01614 0.02124 2.12067 A24 2.09034 -0.00614 -0.00386 -0.01816 -0.02231 2.06804 A25 1.59634 0.05076 0.02436 0.10007 0.12374 1.72008 A26 1.33613 0.00667 0.00234 0.02285 0.02251 1.35864 A27 1.72479 0.02379 0.00987 0.04310 0.05272 1.77751 A28 1.82668 -0.01628 0.02457 -0.06202 -0.03679 1.78989 D1 -0.15587 0.00750 -0.00833 0.03074 0.02286 -0.13302 D2 -3.13048 0.01327 0.01914 0.03886 0.06123 -3.06925 D3 3.11596 0.00495 -0.01584 0.02156 0.00211 3.11807 D4 0.14135 0.01072 0.01163 0.02968 0.04048 0.18184 D5 0.14304 -0.00574 0.00064 -0.02423 -0.02308 0.11996 D6 3.13345 -0.00083 -0.00550 -0.00262 -0.00741 3.12604 D7 3.14079 0.00130 0.03353 -0.01385 0.01746 -3.12494 D8 -0.15199 0.00621 0.02740 0.00777 0.03313 -0.11886 D9 0.04381 0.02439 0.04179 0.07817 0.11946 0.16327 D10 -3.13254 0.00166 0.00863 0.00317 0.01149 -3.12106 D11 -2.95711 0.01972 0.02247 0.06734 0.09013 -2.86698 D12 0.14972 -0.00302 -0.01068 -0.00766 -0.01785 0.13187 D13 0.15755 -0.00314 0.01457 -0.01948 -0.00640 0.15115 D14 -3.13515 0.00140 0.00845 0.00082 0.00790 -3.12725 D15 3.10762 -0.00494 0.00204 -0.02591 -0.02177 3.08585 D16 -0.18508 -0.00040 -0.00409 -0.00561 -0.00747 -0.19255 D17 3.07825 -0.01007 -0.06042 -0.01583 -0.07697 3.00128 D18 -0.06956 -0.00273 -0.06635 0.01398 -0.05300 -0.12256 D19 0.11901 -0.00598 -0.04002 -0.00857 -0.04752 0.07149 D20 -3.02880 0.00136 -0.04595 0.02124 -0.02355 -3.05235 D21 -0.15018 0.00153 -0.00641 0.00596 0.00042 -0.14976 D22 2.99203 0.00262 -0.00581 0.01121 0.00581 2.99784 D23 3.14123 -0.00269 -0.00029 -0.01348 -0.01312 3.12811 D24 0.00025 -0.00159 0.00031 -0.00824 -0.00773 -0.00748 D25 0.13848 -0.00111 -0.00742 -0.00005 -0.00732 0.13116 D26 -2.99505 -0.00080 0.00042 -0.00279 -0.00284 -2.99788 D27 -3.00373 -0.00221 -0.00802 -0.00533 -0.01273 -3.01646 D28 0.14593 -0.00189 -0.00018 -0.00807 -0.00826 0.13767 D29 -0.13676 0.00428 0.00650 0.01184 0.01760 -0.11917 D30 -3.12869 -0.00037 0.01242 -0.00896 0.00248 -3.12620 D31 2.99681 0.00397 -0.00129 0.01456 0.01314 3.00995 D32 0.00489 -0.00069 0.00463 -0.00624 -0.00197 0.00292 D33 1.22887 -0.02371 -0.09695 -0.05854 -0.15491 1.07396 D34 -1.91893 -0.01635 -0.10286 -0.02870 -0.13121 -2.05013 D35 1.33727 0.01428 0.00582 0.03802 0.04641 1.38368 D36 1.62003 -0.03006 -0.01304 -0.06942 -0.08267 1.53736 D37 -3.10289 0.01807 0.01026 0.02790 0.03837 -3.06452 Item Value Threshold Converged? Maximum Force 0.109729 0.000450 NO RMS Force 0.025112 0.000300 NO Maximum Displacement 0.728038 0.001800 NO RMS Displacement 0.170955 0.001200 NO Predicted change in Energy=-1.451886D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.288652 -0.698316 0.094521 2 6 0 -3.773670 -0.704738 0.098401 3 6 0 -3.102556 0.549836 -0.003906 4 6 0 -3.794416 1.730269 0.074285 5 6 0 -5.210436 1.741191 0.077725 6 6 0 -5.928550 0.575091 0.157077 7 6 0 -6.078516 -1.850869 0.160796 8 6 0 -3.084600 -1.890653 -0.045859 9 1 0 -2.008215 0.575134 -0.017295 10 1 0 -3.240743 2.674806 0.128971 11 1 0 -5.746707 2.694664 0.004173 12 1 0 -7.021661 0.628924 0.141917 13 16 0 -4.746003 -2.675013 -1.597239 14 8 0 -3.436635 -3.235635 -2.223837 15 8 0 -5.553933 -4.002933 -1.522637 16 1 0 -2.018361 -1.880044 -0.172303 17 1 0 -3.586452 -2.827435 -0.051426 18 1 0 -5.775539 -2.848051 0.355557 19 1 0 -7.141244 -1.699415 0.129568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515001 0.000000 3 C 2.519244 1.426470 0.000000 4 C 2.851522 2.435215 1.370476 0.000000 5 C 2.440819 2.836775 2.422633 1.416067 0.000000 6 C 1.426516 2.506972 2.830688 2.428130 1.371777 7 C 1.398805 2.574844 3.827120 4.248429 3.696398 8 C 2.509825 1.379139 2.440916 3.691795 4.210077 9 H 3.520717 2.183641 1.094715 2.129140 3.409243 10 H 3.946273 3.421442 2.133600 1.096218 2.180357 11 H 3.424952 3.931627 3.404686 2.178627 1.096406 12 H 2.183376 3.511408 3.922614 3.410666 2.126451 13 S 2.657790 2.775358 3.954654 4.806873 4.745952 14 O 3.904195 3.451351 4.401079 5.483574 5.763016 15 O 3.688639 4.083526 5.389202 6.206099 5.972780 16 H 3.487474 2.129726 2.666113 4.031072 4.833757 17 H 2.729822 2.136198 3.412092 4.564177 4.850396 18 H 2.219585 2.944045 4.338167 4.996497 4.632243 19 H 2.106069 3.511540 4.624711 4.792395 3.945691 6 7 8 9 10 6 C 0.000000 7 C 2.430594 0.000000 8 C 3.769500 3.001303 0.000000 9 H 3.924210 4.741788 2.690637 0.000000 10 H 3.410850 5.341882 4.571473 2.439086 0.000000 11 H 2.132847 4.560318 5.302307 4.297579 2.509148 12 H 1.094541 2.653159 4.678031 5.016261 4.298970 13 S 3.878043 2.354886 2.404633 4.533781 5.819465 14 O 5.138095 3.818846 2.583891 4.629382 6.364542 15 O 4.890815 2.782177 3.569342 5.983048 7.257468 16 H 4.628796 4.073900 1.073762 2.460088 4.725637 17 H 4.135949 2.684976 1.062754 3.750930 5.516041 18 H 3.432303 1.060234 2.884251 5.103915 6.080994 19 H 2.577744 1.073921 4.064937 5.616327 5.860693 11 12 13 14 15 11 H 0.000000 12 H 2.431412 0.000000 13 S 5.692044 4.372560 0.000000 14 O 6.743064 5.777890 1.556075 0.000000 15 O 6.872126 5.136054 1.556176 2.358681 0.000000 16 H 5.904207 5.605948 3.178435 2.838647 4.339392 17 H 5.929871 4.876930 1.938383 2.215500 2.723460 18 H 5.553917 3.699704 2.214339 3.503422 2.215958 19 H 4.611767 2.331440 3.109796 4.650013 3.248928 16 17 18 19 16 H 0.000000 17 H 1.836047 0.000000 18 H 3.915617 2.226693 0.000000 19 H 5.134947 3.733863 1.798773 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 -0.697522 -0.796244 0.350203 2 6 0 -0.740523 0.704142 0.555677 3 6 0 -1.898267 1.404761 0.104480 4 6 0 -3.007686 0.729426 -0.332918 5 6 0 -2.974593 -0.673815 -0.520174 6 6 0 -1.889962 -1.416369 -0.127794 7 6 0 0.381325 -1.607894 0.716221 8 6 0 0.397477 1.385491 0.933494 9 1 0 -1.951587 2.491256 0.227299 10 1 0 -3.927426 1.287175 -0.544314 11 1 0 -3.823066 -1.178584 -0.997050 12 1 0 -1.900558 -2.496428 -0.304940 13 16 0 1.731642 -0.065943 -0.443315 14 8 0 2.436178 1.305714 -0.652011 15 8 0 2.972052 -0.899678 -0.009779 16 1 0 0.398756 2.459072 0.953167 17 1 0 1.290965 0.872623 1.194435 18 1 0 1.235125 -1.351315 1.290059 19 1 0 0.284196 -2.653984 0.493583 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0687649 0.6873729 0.5685305 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6775524216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\1st trans min to min\done pm6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.007555 -0.002422 -0.004919 Ang= -1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.885626476681E-01 A.U. after 18 cycles NFock= 17 Conv=0.29D-08 -V/T= 1.0026 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 0.004436203 -0.051916958 0.029149192 2 6 -0.018860515 -0.045502237 -0.019410768 3 6 0.003375719 0.037111829 0.016336884 4 6 0.034534118 -0.009854456 -0.004637464 5 6 -0.035195819 -0.009655613 0.003888155 6 6 -0.001770242 0.038334168 -0.017500823 7 6 0.024997819 0.059170102 0.003440824 8 6 -0.013528208 0.048825678 0.014199258 9 1 -0.001059498 -0.002905902 -0.002291163 10 1 -0.003183055 -0.000495334 -0.002645283 11 1 0.003059753 -0.000356040 0.003158693 12 1 0.000921383 -0.002497576 0.003168283 13 16 0.027248060 -0.135778171 -0.091354609 14 8 -0.052417191 0.046412359 0.019481140 15 8 0.018021970 0.069725837 0.004203844 16 1 0.004914856 -0.006810958 -0.000489734 17 1 0.014399417 -0.018643817 0.027679551 18 1 -0.002405569 -0.008901804 0.014228306 19 1 -0.007489200 -0.006261110 -0.000604287 ------------------------------------------------------------------- Cartesian Forces: Max 0.135778171 RMS 0.032232669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.068672837 RMS 0.016197411 Search for a local minimum. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.37D-02 DEPred=-1.45D-02 R= 5.07D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-01 DXNew= 5.0454D-01 1.6219D+00 Trust test= 5.07D+00 RLast= 5.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.01039 0.01072 0.01339 0.01427 Eigenvalues --- 0.01665 0.01781 0.01854 0.02083 0.02130 Eigenvalues --- 0.02147 0.02187 0.02205 0.02211 0.08224 Eigenvalues --- 0.10484 0.12183 0.14202 0.15651 0.15863 Eigenvalues --- 0.15881 0.15999 0.16000 0.16002 0.16235 Eigenvalues --- 0.17990 0.21909 0.22119 0.23124 0.24235 Eigenvalues --- 0.27321 0.33651 0.33654 0.33804 0.33809 Eigenvalues --- 0.34676 0.36050 0.36891 0.37230 0.37237 Eigenvalues --- 0.37352 0.39750 0.40379 0.41886 0.43633 Eigenvalues --- 0.46098 0.46856 0.47419 0.705181000.00000 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 --- 1000.00000 RFO step: Lambda=-5.06547620D-02 EMin= 2.30838764D-03 Quartic linear search produced a step of 0.93079. Iteration 1 RMS(Cart)= 0.14972375 RMS(Int)= 0.03558906 Iteration 2 RMS(Cart)= 0.03249237 RMS(Int)= 0.00971086 Iteration 3 RMS(Cart)= 0.00904715 RMS(Int)= 0.00203488 Iteration 4 RMS(Cart)= 0.00003550 RMS(Int)= 0.00203476 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00203476 Iteration 1 RMS(Cart)= 0.00023361 RMS(Int)= 0.00005154 Iteration 2 RMS(Cart)= 0.00004910 RMS(Int)= 0.00005562 Iteration 3 RMS(Cart)= 0.00001047 RMS(Int)= 0.00005744 Iteration 4 RMS(Cart)= 0.00000223 RMS(Int)= 0.00005786 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00005795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86294 -0.02843 0.04272 -0.08411 -0.04141 2.82153 R2 2.69572 0.02597 0.05113 0.03400 0.08539 2.78111 R3 2.64336 -0.04604 -0.10585 -0.02164 -0.12749 2.51586 R4 2.69564 0.02552 0.05209 0.02941 0.08157 2.77721 R5 2.60620 -0.02162 -0.10989 0.05079 -0.05949 2.54670 R6 2.58982 -0.01225 -0.04226 -0.00039 -0.04304 2.54678 R7 2.06871 -0.00110 -0.00569 0.00206 -0.00363 2.06508 R8 2.67598 0.02435 0.04639 0.01077 0.05697 2.73295 R9 2.07155 -0.00217 -0.00557 -0.00309 -0.00866 2.06289 R10 2.59228 -0.01362 -0.04191 -0.00349 -0.04548 2.54680 R11 2.07191 -0.00202 -0.00529 -0.00276 -0.00805 2.06386 R12 2.06838 -0.00109 -0.00590 0.00238 -0.00352 2.06487 R13 4.45009 0.03095 0.00000 0.00000 0.00000 4.45009 R14 2.00355 0.01030 0.00212 0.01462 0.01674 2.02029 R15 2.02942 0.00655 0.00554 0.02136 0.02690 2.05632 R16 4.54410 0.02375 0.00000 0.00000 0.00000 4.54410 R17 2.02912 0.00487 0.00525 0.01450 0.01974 2.04886 R18 2.00831 0.01447 0.00562 0.00193 0.00813 2.01644 R19 2.94055 -0.06867 -0.16034 -0.07176 -0.23210 2.70846 R20 2.94075 -0.06865 -0.15939 -0.07430 -0.23369 2.70706 R21 3.66301 0.02817 0.05515 0.05866 0.11492 3.77793 A1 2.04007 0.00380 -0.02323 0.01424 -0.01067 2.02940 A2 2.16645 -0.01433 0.13464 -0.07424 0.05732 2.22377 A3 2.07162 0.01077 -0.10843 0.06870 -0.04168 2.02994 A4 2.05619 -0.00080 -0.01998 -0.00194 -0.02132 2.03486 A5 2.09787 -0.00066 0.11030 -0.02079 0.08850 2.18637 A6 2.11030 0.00188 -0.09482 0.02864 -0.06616 2.04413 A7 2.11290 0.00205 0.02548 0.01326 0.03772 2.15061 A8 2.08462 -0.00378 -0.01550 -0.02364 -0.03976 2.04487 A9 2.07768 0.00231 -0.00824 0.01675 0.00808 2.08576 A10 2.10784 -0.00163 -0.00443 -0.00782 -0.01319 2.09464 A11 2.08291 0.00331 0.00297 0.02432 0.02773 2.11063 A12 2.09242 -0.00168 0.00144 -0.01652 -0.01464 2.07778 A13 2.11421 -0.00263 -0.00226 -0.01167 -0.01479 2.09941 A14 2.08937 -0.00115 0.00044 -0.01455 -0.01366 2.07572 A15 2.07954 0.00379 0.00178 0.02624 0.02845 2.10798 A16 2.11936 0.00019 0.02728 0.00592 0.03225 2.15162 A17 2.08436 -0.00241 -0.01492 -0.01631 -0.03220 2.05216 A18 2.07168 0.00283 -0.01046 0.01733 0.00627 2.07795 A19 2.24247 -0.00009 0.06850 0.01970 0.08450 2.32697 A20 2.02774 0.00695 -0.02842 0.03499 0.00283 2.03056 A21 2.00509 -0.00774 -0.04696 -0.06180 -0.11262 1.89247 A22 2.09435 -0.00192 0.00088 -0.02015 -0.02000 2.07435 A23 2.12067 0.01788 0.01977 0.12646 0.14423 2.26490 A24 2.06804 -0.01595 -0.02076 -0.10461 -0.12606 1.94198 A25 1.72008 0.04145 0.11518 0.18067 0.29632 2.01641 A26 1.35864 0.00701 0.02095 0.09839 0.11438 1.47303 A27 1.77751 0.00633 0.04907 -0.04591 0.00094 1.77845 A28 1.78989 -0.00670 -0.03424 -0.03423 -0.06689 1.72300 D1 -0.13302 0.00789 0.02127 0.08126 0.10008 -0.03294 D2 -3.06925 0.00538 0.05699 0.04596 0.10304 -2.96622 D3 3.11807 0.00442 0.00196 -0.01763 -0.02294 3.09513 D4 0.18184 0.00191 0.03768 -0.05293 -0.01997 0.16186 D5 0.11996 -0.00527 -0.02148 -0.07289 -0.09479 0.02517 D6 3.12604 0.00022 -0.00689 -0.01149 -0.01806 3.10798 D7 -3.12494 -0.00362 0.01625 0.01125 0.02049 -3.10445 D8 -0.11886 0.00187 0.03084 0.07265 0.09722 -0.02164 D9 0.16327 0.01125 0.11119 0.15898 0.26996 0.43323 D10 -3.12106 0.00279 0.01069 0.09028 0.10156 -3.01949 D11 -2.86698 0.00817 0.08389 0.06181 0.14510 -2.72188 D12 0.13187 -0.00030 -0.01661 -0.00689 -0.02329 0.10858 D13 0.15115 -0.00565 -0.00596 -0.05920 -0.06746 0.08369 D14 -3.12725 -0.00054 0.00735 -0.00368 0.00192 -3.12533 D15 3.08585 -0.00344 -0.02026 -0.02976 -0.05143 3.03442 D16 -0.19255 0.00168 -0.00696 0.02575 0.01794 -0.17461 D17 3.00128 0.00507 -0.07164 0.02229 -0.05041 2.95087 D18 -0.12256 0.00517 -0.04933 -0.09024 -0.14178 -0.26434 D19 0.07149 0.00281 -0.04423 -0.01025 -0.05290 0.01859 D20 -3.05235 0.00291 -0.02192 -0.12277 -0.14427 3.08656 D21 -0.14976 0.00274 0.00039 0.02897 0.03056 -0.11920 D22 2.99784 0.00334 0.00541 0.03498 0.04170 3.03954 D23 3.12811 -0.00188 -0.01221 -0.02322 -0.03678 3.09133 D24 -0.00748 -0.00129 -0.00720 -0.01721 -0.02564 -0.03311 D25 0.13116 -0.00024 -0.00681 -0.01985 -0.02591 0.10526 D26 -2.99788 -0.00127 -0.00264 -0.02220 -0.02581 -3.02370 D27 -3.01646 -0.00082 -0.01185 -0.02575 -0.03670 -3.05316 D28 0.13767 -0.00185 -0.00768 -0.02810 -0.03661 0.10107 D29 -0.11917 0.00278 0.01638 0.04522 0.06024 -0.05893 D30 -3.12620 -0.00228 0.00231 -0.01321 -0.01470 -3.14091 D31 3.00995 0.00377 0.01223 0.04727 0.05984 3.06979 D32 0.00292 -0.00129 -0.00184 -0.01116 -0.01510 -0.01219 D33 1.07396 0.00699 -0.14419 0.08644 -0.06009 1.01388 D34 -2.05013 0.00695 -0.12213 -0.02523 -0.14677 -2.19690 D35 1.38368 0.01560 0.04320 0.12937 0.17720 1.56088 D36 1.53736 -0.02410 -0.07695 -0.11096 -0.18652 1.35084 D37 -3.06452 0.01909 0.03571 0.10422 0.13854 -2.92598 Item Value Threshold Converged? Maximum Force 0.068673 0.000450 NO RMS Force 0.015753 0.000300 NO Maximum Displacement 0.681033 0.001800 NO RMS Displacement 0.164637 0.001200 NO Predicted change in Energy=-4.260342D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.294621 -0.748156 0.105354 2 6 0 -3.801857 -0.778190 0.097267 3 6 0 -3.118022 0.521788 0.049781 4 6 0 -3.768311 1.700745 0.108753 5 6 0 -5.213807 1.732057 0.075625 6 6 0 -5.919456 0.584312 0.108244 7 6 0 -6.124649 -1.789033 0.095957 8 6 0 -3.046684 -1.877104 -0.098397 9 1 0 -2.025515 0.510261 0.027697 10 1 0 -3.218920 2.642335 0.165721 11 1 0 -5.720006 2.697712 0.011882 12 1 0 -7.010798 0.631362 0.081595 13 16 0 -4.746716 -2.892826 -1.462384 14 8 0 -3.648001 -2.875248 -2.382567 15 8 0 -5.366978 -4.169023 -1.265678 16 1 0 -1.981579 -1.757625 -0.262071 17 1 0 -3.319504 -2.908069 -0.062522 18 1 0 -6.028421 -2.806845 0.408618 19 1 0 -7.183046 -1.561640 -0.014384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493088 0.000000 3 C 2.520601 1.469636 0.000000 4 C 2.885611 2.479189 1.347699 0.000000 5 C 2.481708 2.880176 2.420275 1.446214 0.000000 6 C 1.471700 2.518087 2.802742 2.423602 1.347711 7 C 1.331338 2.533214 3.792339 4.210825 3.637049 8 C 2.523739 1.347658 2.404523 3.655771 4.213401 9 H 3.503812 2.195527 1.092791 2.112146 3.414716 10 H 3.975879 3.470518 2.126110 1.091636 2.194606 11 H 3.473283 3.970955 3.392108 2.193727 1.092149 12 H 2.202021 3.504909 3.894447 3.414387 2.107307 13 S 2.712492 2.792303 4.074172 4.952439 4.896243 14 O 3.664100 3.251292 4.211538 5.211609 5.451763 15 O 3.686094 3.975546 5.365812 6.236904 6.053536 16 H 3.482854 2.098052 2.566024 3.910274 4.768565 17 H 2.931636 2.189652 3.437605 4.633781 5.013804 18 H 2.206497 3.028195 4.436100 5.051375 4.623431 19 H 2.059670 3.472564 4.568283 4.724270 3.838547 6 7 8 9 10 6 C 0.000000 7 C 2.382231 0.000000 8 C 3.788680 3.085353 0.000000 9 H 3.895479 4.700460 2.599654 0.000000 10 H 3.395830 5.299543 4.530426 2.447244 0.000000 11 H 2.124976 4.505739 5.299788 4.293536 2.506424 12 H 1.092680 2.577552 4.694571 4.987045 4.292951 13 S 3.991577 2.354886 2.404633 4.605028 5.968493 14 O 4.830343 3.668342 2.564236 4.461335 6.092751 15 O 4.978663 2.844726 3.463986 5.893547 7.284069 16 H 4.596594 4.158629 1.084210 2.286745 4.590606 17 H 4.357251 3.024268 1.067055 3.656163 5.556005 18 H 3.406178 1.069092 3.164212 5.212634 6.135622 19 H 2.493353 1.088157 4.149224 5.558298 5.781016 11 12 13 14 15 11 H 0.000000 12 H 2.437377 0.000000 13 S 5.863009 4.464285 0.000000 14 O 6.409717 5.447643 1.433255 0.000000 15 O 6.993485 5.249855 1.432514 2.424083 0.000000 16 H 5.822448 5.578386 3.221089 2.919340 4.275862 17 H 6.098583 5.116052 1.999195 2.343416 2.688818 18 H 5.527447 3.590721 2.269539 3.669031 2.257499 19 H 4.503693 2.201849 3.131208 4.453134 3.415009 16 17 18 19 16 H 0.000000 17 H 1.775777 0.000000 18 H 4.234101 2.751444 0.000000 19 H 5.211047 4.091716 1.750036 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 -0.653490 -0.812346 0.340648 2 6 0 -0.683639 0.662498 0.571382 3 6 0 -1.921031 1.361646 0.197373 4 6 0 -3.025058 0.725161 -0.241152 5 6 0 -2.984371 -0.696491 -0.503418 6 6 0 -1.884622 -1.412909 -0.197442 7 6 0 0.364580 -1.643595 0.552823 8 6 0 0.386021 1.425122 0.872068 9 1 0 -1.947583 2.443721 0.347713 10 1 0 -3.953851 1.270549 -0.418812 11 1 0 -3.852550 -1.174040 -0.962769 12 1 0 -1.875422 -2.485695 -0.404796 13 16 0 1.865573 -0.051133 -0.316991 14 8 0 2.109393 1.179132 -1.010693 15 8 0 3.028425 -0.710751 0.197570 16 1 0 0.284116 2.504135 0.842758 17 1 0 1.356904 1.137042 1.208224 18 1 0 1.216095 -1.610780 1.198426 19 1 0 0.230245 -2.668365 0.212405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1121220 0.6867284 0.5745715 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.0932343145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\1st trans min to min\done pm6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.006195 -0.004001 -0.008417 Ang= 1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435442083810E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025465996 0.024718072 0.014876016 2 6 -0.011633652 0.005110392 -0.011312142 3 6 0.003628498 0.003663247 0.009751186 4 6 0.004644095 0.001247933 -0.002965586 5 6 -0.004583170 0.001998462 0.002220237 6 6 -0.001434888 0.006157143 -0.010258832 7 6 -0.023667515 -0.003559478 0.014636888 8 6 0.007042951 0.012620721 0.017046606 9 1 0.000143049 -0.002234162 -0.000346569 10 1 -0.002181102 0.000333441 -0.001688891 11 1 0.002274823 0.000265154 0.002166543 12 1 -0.000122895 -0.002734226 0.001388712 13 16 -0.000164629 -0.029478235 -0.055588822 14 8 0.002710738 0.011616298 -0.011828647 15 8 -0.011264583 -0.005798077 0.009421729 16 1 0.004060920 -0.004063794 -0.002080323 17 1 0.008744039 -0.008792288 0.019942429 18 1 0.002732516 -0.005789353 0.007173700 19 1 -0.006395191 -0.005281248 -0.002554235 ------------------------------------------------------------------- Cartesian Forces: Max 0.055588822 RMS 0.012329427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028508195 RMS 0.008527402 Search for a local minimum. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.50D-02 DEPred=-4.26D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.24D-01 DXNew= 8.4853D-01 2.4735D+00 Trust test= 1.06D+00 RLast= 8.24D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.01068 0.01208 0.01321 0.01562 Eigenvalues --- 0.01660 0.01752 0.01817 0.02081 0.02122 Eigenvalues --- 0.02135 0.02156 0.02198 0.02200 0.06530 Eigenvalues --- 0.09620 0.11343 0.13512 0.15931 0.15970 Eigenvalues --- 0.15980 0.15995 0.15998 0.16003 0.16639 Eigenvalues --- 0.17123 0.21951 0.22433 0.22921 0.24362 Eigenvalues --- 0.30183 0.33643 0.33654 0.33804 0.33808 Eigenvalues --- 0.35068 0.36244 0.36902 0.37230 0.37321 Eigenvalues --- 0.37785 0.39763 0.41781 0.42169 0.43757 Eigenvalues --- 0.46190 0.46840 0.47814 0.675811000.00000 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 --- 1000.00000 RFO step: Lambda=-2.26129628D-02 EMin= 2.30601074D-03 Quartic linear search produced a step of 0.04188. Iteration 1 RMS(Cart)= 0.15355481 RMS(Int)= 0.01047502 Iteration 2 RMS(Cart)= 0.01634448 RMS(Int)= 0.00134626 Iteration 3 RMS(Cart)= 0.00019970 RMS(Int)= 0.00133857 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00133857 Iteration 1 RMS(Cart)= 0.00045122 RMS(Int)= 0.00008056 Iteration 2 RMS(Cart)= 0.00006705 RMS(Int)= 0.00008534 Iteration 3 RMS(Cart)= 0.00001364 RMS(Int)= 0.00008723 Iteration 4 RMS(Cart)= 0.00000279 RMS(Int)= 0.00008764 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00008772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82153 -0.01502 -0.00173 -0.02788 -0.03158 2.78995 R2 2.78111 0.00418 0.00358 0.00596 0.00928 2.79039 R3 2.51586 0.02851 -0.00534 0.08314 0.07764 2.59350 R4 2.77721 0.00316 0.00342 0.00331 0.00639 2.78360 R5 2.54670 0.00782 -0.00249 0.02070 0.01659 2.56329 R6 2.54678 0.00288 -0.00180 0.00768 0.00617 2.55296 R7 2.06508 0.00017 -0.00015 0.00063 0.00048 2.06555 R8 2.73295 0.00548 0.00239 0.00626 0.00931 2.74226 R9 2.06289 -0.00090 -0.00036 -0.00232 -0.00269 2.06021 R10 2.54680 0.00319 -0.00190 0.00903 0.00749 2.55430 R11 2.06386 -0.00095 -0.00034 -0.00246 -0.00280 2.06106 R12 2.06487 -0.00003 -0.00015 0.00008 -0.00006 2.06480 R13 4.45009 0.02637 0.00000 0.00000 0.00000 4.45009 R14 2.02029 0.00786 0.00070 0.01491 0.01561 2.03590 R15 2.05632 0.00538 0.00113 0.01333 0.01446 2.07078 R16 4.54410 0.02540 0.00000 0.00000 0.00000 4.54410 R17 2.04886 0.00386 0.00083 0.00951 0.01034 2.05920 R18 2.01644 0.00818 0.00034 -0.00240 -0.00176 2.01468 R19 2.70846 0.00981 -0.00972 0.03132 0.02160 2.73006 R20 2.70706 0.01134 -0.00979 0.03458 0.02479 2.73185 R21 3.77793 0.02271 0.00481 0.12085 0.12676 3.90469 A1 2.02940 0.00378 -0.00045 0.00620 0.00461 2.03401 A2 2.22377 -0.02011 0.00240 -0.05039 -0.04974 2.17403 A3 2.02994 0.01634 -0.00175 0.04378 0.04389 2.07383 A4 2.03486 0.00334 -0.00089 0.01054 0.00946 2.04432 A5 2.18637 -0.00854 0.00371 -0.02661 -0.02661 2.15976 A6 2.04413 0.00562 -0.00277 0.01455 0.01556 2.05969 A7 2.15061 -0.00255 0.00158 -0.00605 -0.00629 2.14432 A8 2.04487 -0.00101 -0.00167 -0.00772 -0.00948 2.03538 A9 2.08576 0.00373 0.00034 0.01748 0.01772 2.10348 A10 2.09464 -0.00037 -0.00055 0.00022 -0.00043 2.09421 A11 2.11063 0.00228 0.00116 0.01090 0.01210 2.12273 A12 2.07778 -0.00192 -0.00061 -0.01128 -0.01189 2.06589 A13 2.09941 -0.00089 -0.00062 -0.00011 -0.00069 2.09872 A14 2.07572 -0.00175 -0.00057 -0.01152 -0.01215 2.06357 A15 2.10798 0.00266 0.00119 0.01178 0.01291 2.12089 A16 2.15162 -0.00307 0.00135 -0.00612 -0.00656 2.14506 A17 2.05216 -0.00129 -0.00135 -0.01005 -0.01184 2.04031 A18 2.07795 0.00453 0.00026 0.01990 0.01971 2.09766 A19 2.32697 -0.00927 0.00354 -0.03371 -0.03197 2.29500 A20 2.03056 0.01116 0.00012 0.03967 0.03794 2.06850 A21 1.89247 -0.00209 -0.00472 -0.03198 -0.03866 1.85381 A22 2.07435 -0.00006 -0.00084 0.01231 0.01213 2.08648 A23 2.26490 0.00873 0.00604 0.02725 0.02887 2.29376 A24 1.94198 -0.00855 -0.00528 -0.03457 -0.03912 1.90285 A25 2.01641 0.01780 0.01241 0.10711 0.11931 2.13572 A26 1.47303 0.01064 0.00479 0.11030 0.11250 1.58553 A27 1.77845 -0.00835 0.00004 -0.02553 -0.02691 1.75155 A28 1.72300 0.00020 -0.00280 -0.06472 -0.06672 1.65628 D1 -0.03294 0.00516 0.00419 0.10014 0.10372 0.07078 D2 -2.96622 0.00190 0.00432 0.10683 0.11047 -2.85575 D3 3.09513 0.00539 -0.00096 0.06254 0.06126 -3.12679 D4 0.16186 0.00213 -0.00084 0.06923 0.06801 0.22987 D5 0.02517 -0.00398 -0.00397 -0.08816 -0.09192 -0.06674 D6 3.10798 -0.00040 -0.00076 -0.01287 -0.01460 3.09337 D7 -3.10445 -0.00391 0.00086 -0.05412 -0.05128 3.12746 D8 -0.02164 -0.00033 0.00407 0.02116 0.02603 0.00439 D9 0.43323 0.00281 0.01131 0.19874 0.21004 0.64327 D10 -3.01949 0.00226 0.00425 0.07665 0.08146 -2.93803 D11 -2.72188 0.00295 0.00608 0.16088 0.16640 -2.55548 D12 0.10858 0.00241 -0.00098 0.03879 0.03782 0.14641 D13 0.08369 -0.00444 -0.00283 -0.07752 -0.07941 0.00428 D14 -3.12533 -0.00133 0.00008 -0.01267 -0.01265 -3.13799 D15 3.03442 -0.00319 -0.00215 -0.08871 -0.09093 2.94349 D16 -0.17461 -0.00007 0.00075 -0.02386 -0.02417 -0.19878 D17 2.95087 0.00714 -0.00211 -0.02064 -0.02518 2.92569 D18 -0.26434 0.00888 -0.00594 0.07160 0.06409 -0.20025 D19 0.01859 0.00412 -0.00222 -0.01346 -0.01766 0.00093 D20 3.08656 0.00587 -0.00604 0.07879 0.07161 -3.12501 D21 -0.11920 0.00192 0.00128 0.03040 0.03115 -0.08805 D22 3.03954 0.00220 0.00175 0.04168 0.04302 3.08255 D23 3.09133 -0.00108 -0.00154 -0.03495 -0.03709 3.05424 D24 -0.03311 -0.00080 -0.00107 -0.02367 -0.02523 -0.05834 D25 0.10526 -0.00003 -0.00109 -0.00920 -0.01110 0.09415 D26 -3.02370 -0.00108 -0.00108 -0.02259 -0.02389 -3.04759 D27 -3.05316 -0.00027 -0.00154 -0.02006 -0.02235 -3.07551 D28 0.10107 -0.00132 -0.00153 -0.03344 -0.03514 0.06593 D29 -0.05893 0.00138 0.00252 0.04148 0.04434 -0.01459 D30 -3.14091 -0.00206 -0.00062 -0.03389 -0.03439 3.10789 D31 3.06979 0.00242 0.00251 0.05494 0.05737 3.12716 D32 -0.01219 -0.00102 -0.00063 -0.02043 -0.02136 -0.03355 D33 1.01388 0.01280 -0.00252 -0.02607 -0.03252 0.98136 D34 -2.19690 0.01466 -0.00615 0.06200 0.05107 -2.14583 D35 1.56088 0.01169 0.00742 0.13425 0.14388 1.70476 D36 1.35084 -0.01104 -0.00781 -0.13080 -0.13823 1.21261 D37 -2.92598 0.00922 0.00580 -0.00048 0.00495 -2.92104 Item Value Threshold Converged? Maximum Force 0.028512 0.000450 NO RMS Force 0.007511 0.000300 NO Maximum Displacement 0.772075 0.001800 NO RMS Displacement 0.160995 0.001200 NO Predicted change in Energy=-1.439385D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.278101 -0.768971 0.167617 2 6 0 -3.802019 -0.798267 0.170776 3 6 0 -3.104306 0.497875 0.116130 4 6 0 -3.756519 1.680057 0.069490 5 6 0 -5.203387 1.706447 -0.038610 6 6 0 -5.911390 0.556352 0.016502 7 6 0 -6.079063 -1.881617 0.231010 8 6 0 -3.070310 -1.924212 -0.020964 9 1 0 -2.011719 0.466275 0.115365 10 1 0 -3.220796 2.629451 0.084224 11 1 0 -5.693885 2.672492 -0.163997 12 1 0 -7.002643 0.580034 -0.033335 13 16 0 -4.762642 -2.723441 -1.530767 14 8 0 -3.725588 -2.466684 -2.503239 15 8 0 -5.442786 -3.996013 -1.442352 16 1 0 -1.999650 -1.844077 -0.207175 17 1 0 -3.350362 -2.952719 -0.040005 18 1 0 -5.971803 -2.808593 0.769431 19 1 0 -7.149921 -1.767574 0.028389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476376 0.000000 3 C 2.516533 1.473016 0.000000 4 C 2.884888 2.480810 1.350967 0.000000 5 C 2.485117 2.877719 2.427083 1.451140 0.000000 6 C 1.476608 2.511621 2.809461 2.430841 1.351675 7 C 1.372421 2.522341 3.811084 4.255094 3.703202 8 C 2.498897 1.356434 2.426202 3.670125 4.210939 9 H 3.492537 2.192558 1.093044 2.125959 3.427606 10 H 3.973504 3.477724 2.134995 1.090214 2.190363 11 H 3.482314 3.967039 3.393133 2.189253 1.090667 12 H 2.198691 3.490754 3.902066 3.428985 2.122771 13 S 2.640106 2.743053 3.979853 4.792066 4.695178 14 O 3.525053 3.152746 4.004460 4.880097 5.066883 15 O 3.610114 3.939527 5.300226 6.111214 5.877572 16 H 3.470528 2.117805 2.609508 3.947487 4.785244 17 H 2.920281 2.211354 3.462878 4.651835 5.014133 18 H 2.236841 3.017906 4.425164 5.054243 4.650697 19 H 2.126100 3.488306 4.637560 4.837667 3.982751 6 7 8 9 10 6 C 0.000000 7 C 2.453125 0.000000 8 C 3.771782 3.019587 0.000000 9 H 3.901965 4.697794 2.617943 0.000000 10 H 3.397296 5.342375 4.557362 2.478340 0.000000 11 H 2.134933 4.587407 5.294647 4.301603 2.485887 12 H 1.092646 2.642462 4.662043 4.994434 4.303056 13 S 3.804038 2.354886 2.404633 4.522347 5.799908 14 O 4.501730 3.654760 2.623996 4.289135 5.737627 15 O 4.803319 2.770498 3.455626 5.840438 7.152933 16 H 4.594976 4.103051 1.089683 2.332789 4.646350 17 H 4.344611 2.943896 1.066124 3.675000 5.585055 18 H 3.448682 1.077352 3.134568 5.180234 6.132688 19 H 2.633388 1.095809 4.082916 5.603461 5.897031 11 12 13 14 15 11 H 0.000000 12 H 2.471497 0.000000 13 S 5.643701 4.262963 0.000000 14 O 5.979747 5.110969 1.444683 0.000000 15 O 6.794571 5.035741 1.445633 2.532411 0.000000 16 H 5.835121 5.562056 3.187366 2.939117 4.244016 17 H 6.095119 5.081294 2.066271 2.538612 2.726404 18 H 5.566940 3.631785 2.600044 3.984062 2.565503 19 H 4.676670 2.353033 3.007283 4.315548 3.169121 16 17 18 19 16 H 0.000000 17 H 1.755407 0.000000 18 H 4.202623 2.747346 0.000000 19 H 5.156223 3.980691 1.738053 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 -0.592502 -0.823022 0.434006 2 6 0 -0.676167 0.629716 0.683485 3 6 0 -1.921531 1.308844 0.286462 4 6 0 -2.962504 0.659350 -0.278909 5 6 0 -2.841997 -0.746122 -0.619401 6 6 0 -1.732626 -1.437404 -0.275237 7 6 0 0.485904 -1.607759 0.757684 8 6 0 0.388744 1.398668 1.022000 9 1 0 -1.973111 2.384830 0.471772 10 1 0 -3.895484 1.171434 -0.515305 11 1 0 -3.665625 -1.219703 -1.155042 12 1 0 -1.656235 -2.503064 -0.504169 13 16 0 1.784614 0.009294 -0.357656 14 8 0 1.803598 1.197818 -1.178728 15 8 0 2.994943 -0.658798 0.064967 16 1 0 0.298440 2.484225 0.993383 17 1 0 1.378161 1.140052 1.323314 18 1 0 1.158668 -1.584617 1.598837 19 1 0 0.529111 -2.627654 0.359258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9826436 0.7203537 0.6164572 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9180164668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\1st trans min to min\done pm6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 -0.001759 -0.006971 -0.015620 Ang= -1.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.329460521120E-01 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 1.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009478373 -0.003057496 0.012783027 2 6 0.000177922 0.000041048 -0.005926521 3 6 0.000849325 0.002088197 0.005669759 4 6 0.002116366 -0.003012103 -0.003137626 5 6 -0.002291739 -0.002797630 0.002703030 6 6 0.000422469 -0.003362851 -0.004699298 7 6 -0.005842944 0.030504886 0.014597655 8 6 0.008364919 0.015511935 0.009165128 9 1 -0.000733995 -0.000735046 0.001619095 10 1 -0.000915987 -0.000258901 -0.001033602 11 1 0.000873141 -0.000272059 0.001261880 12 1 0.001046324 -0.001567460 -0.000458998 13 16 -0.004427116 -0.031483030 -0.050628856 14 8 -0.012837729 0.002421158 0.003629953 15 8 0.004548296 0.010020212 0.002056370 16 1 0.001093057 -0.001199810 0.000414474 17 1 0.003275906 -0.009069362 0.019056213 18 1 0.012026573 -0.003057550 -0.005319988 19 1 0.001733585 -0.000714138 -0.001751696 ------------------------------------------------------------------- Cartesian Forces: Max 0.050628856 RMS 0.010701368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.033703017 RMS 0.007419289 Search for a local minimum. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.06D-02 DEPred=-1.44D-02 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 5.27D-01 DXNew= 1.4270D+00 1.5797D+00 Trust test= 7.36D-01 RLast= 5.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.01059 0.01135 0.01471 0.01641 Eigenvalues --- 0.01742 0.01781 0.02081 0.02086 0.02125 Eigenvalues --- 0.02147 0.02180 0.02196 0.03033 0.04933 Eigenvalues --- 0.09160 0.13145 0.14505 0.15994 0.15996 Eigenvalues --- 0.15999 0.16001 0.16006 0.16090 0.16226 Eigenvalues --- 0.17922 0.21959 0.21967 0.23058 0.24309 Eigenvalues --- 0.25855 0.33632 0.33654 0.33804 0.33807 Eigenvalues --- 0.35106 0.36389 0.37052 0.37200 0.37270 Eigenvalues --- 0.38920 0.39554 0.39779 0.41843 0.43744 Eigenvalues --- 0.46377 0.46847 0.49038 0.758171000.00000 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 --- 1000.00000 RFO step: Lambda=-1.85746578D-02 EMin= 2.27560526D-03 Quartic linear search produced a step of -0.03575. Iteration 1 RMS(Cart)= 0.11064971 RMS(Int)= 0.00978849 Iteration 2 RMS(Cart)= 0.02077243 RMS(Int)= 0.00150168 Iteration 3 RMS(Cart)= 0.00032709 RMS(Int)= 0.00148121 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00148121 Iteration 1 RMS(Cart)= 0.00013241 RMS(Int)= 0.00002496 Iteration 2 RMS(Cart)= 0.00002534 RMS(Int)= 0.00002680 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00002757 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00002773 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00002777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78995 -0.01047 0.00113 -0.03320 -0.03212 2.75782 R2 2.79039 -0.00858 -0.00033 -0.00727 -0.00739 2.78300 R3 2.59350 -0.02718 -0.00278 0.01557 0.01283 2.60633 R4 2.78360 -0.00167 -0.00023 0.00300 0.00283 2.78642 R5 2.56329 0.00150 -0.00059 0.00423 0.00334 2.56662 R6 2.55296 -0.00149 -0.00022 0.00025 -0.00012 2.55283 R7 2.06555 -0.00071 -0.00002 -0.00214 -0.00216 2.06340 R8 2.74226 0.00219 -0.00033 0.01519 0.01461 2.75687 R9 2.06021 -0.00069 0.00010 -0.00448 -0.00438 2.05582 R10 2.55430 -0.00287 -0.00027 -0.00054 -0.00086 2.55343 R11 2.06106 -0.00078 0.00010 -0.00485 -0.00475 2.05631 R12 2.06480 -0.00106 0.00000 -0.00363 -0.00363 2.06117 R13 4.45009 0.01742 0.00000 0.00000 0.00000 4.45009 R14 2.03590 0.00117 -0.00056 0.01505 0.01449 2.05039 R15 2.07078 -0.00144 -0.00052 0.00861 0.00809 2.07887 R16 4.54410 0.03370 0.00000 0.00000 0.00000 4.54410 R17 2.05920 0.00091 -0.00037 0.01085 0.01048 2.06968 R18 2.01468 0.00896 0.00006 0.00957 0.00980 2.02449 R19 2.73006 -0.01123 -0.00077 -0.00270 -0.00347 2.72658 R20 2.73185 -0.01083 -0.00089 0.00188 0.00100 2.73285 R21 3.90469 0.00671 -0.00453 0.09636 0.09230 3.99698 A1 2.03401 0.00837 -0.00016 0.02157 0.02005 2.05406 A2 2.17403 -0.01783 0.00178 -0.06909 -0.06888 2.10515 A3 2.07383 0.00931 -0.00157 0.04234 0.03872 2.11255 A4 2.04432 -0.00163 -0.00034 0.00231 0.00174 2.04606 A5 2.15976 -0.00286 0.00095 -0.00482 -0.00544 2.15431 A6 2.05969 0.00522 -0.00056 0.01352 0.01324 2.07293 A7 2.14432 -0.00284 0.00022 -0.01367 -0.01378 2.13054 A8 2.03538 0.00057 0.00034 -0.00760 -0.00716 2.02822 A9 2.10348 0.00227 -0.00063 0.02128 0.02075 2.12423 A10 2.09421 0.00108 0.00002 0.00637 0.00585 2.10006 A11 2.12273 0.00022 -0.00043 0.00914 0.00893 2.13166 A12 2.06589 -0.00127 0.00043 -0.01512 -0.01448 2.05141 A13 2.09872 -0.00021 0.00002 0.00216 0.00181 2.10053 A14 2.06357 -0.00060 0.00043 -0.01354 -0.01294 2.05063 A15 2.12089 0.00081 -0.00046 0.01138 0.01109 2.13198 A16 2.14506 -0.00473 0.00023 -0.01982 -0.01949 2.12557 A17 2.04031 0.00080 0.00042 -0.01065 -0.01046 2.02985 A18 2.09766 0.00392 -0.00070 0.02991 0.02903 2.12670 A19 2.29500 -0.00970 0.00114 -0.04716 -0.04720 2.24780 A20 2.06850 0.00596 -0.00136 0.06952 0.06697 2.13548 A21 1.85381 0.00587 0.00138 0.00925 0.00940 1.86320 A22 2.08648 -0.00595 -0.00043 -0.01635 -0.02156 2.06492 A23 2.29376 0.01459 -0.00103 0.08603 0.07943 2.37319 A24 1.90285 -0.00854 0.00140 -0.06736 -0.07074 1.83211 A25 2.13572 0.00387 -0.00427 0.12116 0.11537 2.25109 A26 1.58553 0.01007 -0.00402 0.16398 0.15552 1.74105 A27 1.75155 -0.00852 0.00096 -0.04936 -0.05137 1.70018 A28 1.65628 0.01336 0.00239 -0.05299 -0.04998 1.60630 D1 0.07078 0.00145 -0.00371 0.07318 0.06980 0.14057 D2 -2.85575 -0.00318 -0.00395 0.01127 0.00744 -2.84831 D3 -3.12679 -0.00137 -0.00219 -0.03492 -0.03438 3.12201 D4 0.22987 -0.00601 -0.00243 -0.09682 -0.09674 0.13313 D5 -0.06674 -0.00129 0.00329 -0.07094 -0.06802 -0.13476 D6 3.09337 -0.00138 0.00052 -0.03656 -0.03772 3.05566 D7 3.12746 0.00228 0.00183 0.03438 0.04024 -3.11548 D8 0.00439 0.00219 -0.00093 0.06876 0.07054 0.07493 D9 0.64327 -0.00622 -0.00751 -0.01272 -0.02093 0.62234 D10 -2.93803 0.00253 -0.00291 0.09487 0.09152 -2.84651 D11 -2.55548 -0.00917 -0.00595 -0.12382 -0.12934 -2.68482 D12 0.14641 -0.00041 -0.00135 -0.01623 -0.01688 0.12952 D13 0.00428 -0.00145 0.00284 -0.06603 -0.06214 -0.05786 D14 -3.13799 -0.00170 0.00045 -0.04122 -0.04084 3.10436 D15 2.94349 0.00194 0.00325 -0.01002 -0.00509 2.93840 D16 -0.19878 0.00170 0.00086 0.01479 0.01621 -0.18257 D17 2.92569 0.00394 0.00090 0.02033 0.02133 2.94702 D18 -0.20025 -0.00507 -0.00229 -0.19437 -0.19676 -0.39701 D19 0.00093 0.00006 0.00063 -0.04077 -0.04057 -0.03964 D20 -3.12501 -0.00896 -0.00256 -0.25547 -0.25866 2.89951 D21 -0.08805 0.00170 -0.00111 0.04867 0.04715 -0.04090 D22 3.08255 0.00062 -0.00154 0.03256 0.03017 3.11272 D23 3.05424 0.00195 0.00133 0.02293 0.02470 3.07894 D24 -0.05834 0.00088 0.00090 0.00682 0.00772 -0.05062 D25 0.09415 -0.00142 0.00040 -0.04067 -0.04125 0.05291 D26 -3.04759 -0.00092 0.00085 -0.03130 -0.03080 -3.07839 D27 -3.07551 -0.00036 0.00080 -0.02470 -0.02466 -3.10017 D28 0.06593 0.00014 0.00126 -0.01533 -0.01421 0.05172 D29 -0.01459 0.00114 -0.00159 0.05344 0.05207 0.03748 D30 3.10789 0.00120 0.00123 0.01753 0.01965 3.12754 D31 3.12716 0.00062 -0.00205 0.04375 0.04112 -3.11490 D32 -0.03355 0.00068 0.00076 0.00784 0.00870 -0.02484 D33 0.98136 0.01125 0.00116 0.19569 0.19508 1.17644 D34 -2.14583 0.00296 -0.00183 -0.00208 -0.00359 -2.14943 D35 1.70476 0.00761 -0.00514 0.19903 0.19712 1.90188 D36 1.21261 -0.00456 0.00494 -0.18718 -0.18240 1.03021 D37 -2.92104 0.00053 -0.00018 -0.03229 -0.03231 -2.95335 Item Value Threshold Converged? Maximum Force 0.027197 0.000450 NO RMS Force 0.005989 0.000300 NO Maximum Displacement 0.499212 0.001800 NO RMS Displacement 0.125494 0.001200 NO Predicted change in Energy=-1.289453D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.293188 -0.689050 0.169787 2 6 0 -3.835659 -0.755946 0.139471 3 6 0 -3.101342 0.522705 0.143145 4 6 0 -3.736217 1.714576 0.106921 5 6 0 -5.190804 1.771699 0.010867 6 6 0 -5.920765 0.634649 0.018766 7 6 0 -6.049918 -1.841864 0.145134 8 6 0 -3.143432 -1.906731 -0.063556 9 1 0 -2.011749 0.453013 0.156680 10 1 0 -3.196628 2.658769 0.136164 11 1 0 -5.650294 2.754256 -0.075867 12 1 0 -7.009873 0.649436 -0.038746 13 16 0 -4.771827 -2.939478 -1.500228 14 8 0 -3.946906 -2.475948 -2.589470 15 8 0 -5.312880 -4.260185 -1.267038 16 1 0 -2.067256 -1.838618 -0.255203 17 1 0 -3.337826 -2.953624 0.054487 18 1 0 -5.839039 -2.803265 0.601757 19 1 0 -7.121283 -1.837581 -0.104580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459378 0.000000 3 C 2.504645 1.474511 0.000000 4 C 2.864529 2.472736 1.350902 0.000000 5 C 2.468000 2.870878 2.437896 1.458873 0.000000 6 C 1.472698 2.509181 2.824385 2.438496 1.351217 7 C 1.379213 2.466210 3.779589 4.242986 3.716711 8 C 2.481662 1.358199 2.438576 3.673461 4.210477 9 H 3.474525 2.188270 1.091903 2.137243 3.444791 10 H 3.950264 3.473996 2.138200 1.087894 2.186168 11 H 3.470479 3.957371 3.394841 2.185872 1.088151 12 H 2.186788 3.475988 3.914813 3.445659 2.137978 13 S 2.850472 2.886665 4.180658 5.031464 4.965293 14 O 3.552320 3.227677 4.144162 4.987524 5.133374 15 O 3.849397 4.054644 5.454864 6.330197 6.166974 16 H 3.450907 2.110733 2.608420 3.942302 4.781394 17 H 2.994166 2.254961 3.485491 4.685462 5.075836 18 H 2.225861 2.901509 4.332134 5.007754 4.658289 19 H 2.176312 3.467682 4.668216 4.911336 4.094750 6 7 8 9 10 6 C 0.000000 7 C 2.483096 0.000000 8 C 3.765498 2.914690 0.000000 9 H 3.915664 4.644718 2.626329 0.000000 10 H 3.395845 5.328887 4.570176 2.503940 0.000000 11 H 2.138888 4.618750 5.292382 4.311474 2.464661 12 H 1.090725 2.676173 4.635081 5.005799 4.313797 13 S 4.049912 2.354886 2.404634 4.676791 6.041473 14 O 4.513849 3.507532 2.711055 4.457015 5.861511 15 O 5.097276 2.895813 3.419593 5.927788 7.370171 16 H 4.587117 4.002734 1.095227 2.329013 4.653507 17 H 4.421375 2.932520 1.071312 3.657062 5.614763 18 H 3.487952 1.085019 2.917655 5.044759 6.085468 19 H 2.751069 1.100090 3.978663 5.605570 5.973109 11 12 13 14 15 11 H 0.000000 12 H 2.506012 0.000000 13 S 5.934569 4.474940 0.000000 14 O 6.047707 5.065174 1.442845 0.000000 15 O 7.122858 5.337871 1.446161 2.607338 0.000000 16 H 5.827933 5.537755 3.174379 3.063997 4.173951 17 H 6.159902 5.145354 2.115112 2.754934 2.711893 18 H 5.601860 3.701654 2.361321 3.724410 2.427314 19 H 4.821784 2.490382 2.946515 4.081526 3.238926 16 17 18 19 16 H 0.000000 17 H 1.718574 0.000000 18 H 3.986386 2.564796 0.000000 19 H 5.056271 3.947835 1.753740 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 -0.690962 -0.820097 0.410427 2 6 0 -0.723646 0.624089 0.617888 3 6 0 -1.982018 1.323253 0.298745 4 6 0 -3.046318 0.679731 -0.228587 5 6 0 -2.963080 -0.740882 -0.549900 6 6 0 -1.842158 -1.440361 -0.266967 7 6 0 0.457451 -1.540404 0.664461 8 6 0 0.376508 1.362178 0.917208 9 1 0 -1.999825 2.397385 0.494131 10 1 0 -3.984072 1.189097 -0.439957 11 1 0 -3.826394 -1.199140 -1.028189 12 1 0 -1.758225 -2.505825 -0.484733 13 16 0 1.939494 0.008440 -0.310280 14 8 0 1.801534 0.989885 -1.358867 15 8 0 3.145547 -0.537629 0.271635 16 1 0 0.297409 2.453667 0.873403 17 1 0 1.337494 1.171490 1.350626 18 1 0 1.197200 -1.387785 1.443399 19 1 0 0.613208 -2.557009 0.274008 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0959963 0.6642805 0.5838636 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.7932147265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\1st trans min to min\done pm6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 0.018475 0.000824 0.000838 Ang= 2.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.241421512751E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018822496 -0.017025760 -0.004121102 2 6 0.006754751 -0.002086467 0.000294852 3 6 -0.000946725 -0.000251025 -0.001153247 4 6 -0.003022609 -0.003036087 -0.000746979 5 6 0.002817164 -0.002613642 0.000378467 6 6 0.001233965 -0.005980884 0.001681351 7 6 -0.006166662 0.020628256 0.006710110 8 6 0.018163047 0.009595233 0.012492188 9 1 -0.000851585 0.000848939 0.001500083 10 1 0.000335257 0.000195597 -0.000401398 11 1 -0.000298620 0.000062669 0.000409370 12 1 0.000756663 0.000344929 -0.000704540 13 16 -0.002082418 -0.016098293 -0.039535710 14 8 -0.015589293 -0.007409747 0.009521778 15 8 0.009318418 0.015761999 -0.003718371 16 1 -0.000432462 0.000497893 -0.002524657 17 1 -0.002986725 -0.001388412 0.014317669 18 1 0.005310514 0.003286143 0.003748952 19 1 0.006509817 0.004668655 0.001851182 ------------------------------------------------------------------- Cartesian Forces: Max 0.039535710 RMS 0.009164258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025973773 RMS 0.005864993 Search for a local minimum. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.80D-03 DEPred=-1.29D-02 R= 6.83D-01 TightC=F SS= 1.41D+00 RLast= 6.10D-01 DXNew= 2.4000D+00 1.8300D+00 Trust test= 6.83D-01 RLast= 6.10D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.01092 0.01369 0.01443 0.01641 Eigenvalues --- 0.01743 0.01917 0.02056 0.02080 0.02126 Eigenvalues --- 0.02147 0.02193 0.02222 0.03181 0.04500 Eigenvalues --- 0.08388 0.13604 0.14418 0.15954 0.15980 Eigenvalues --- 0.15996 0.15998 0.16000 0.16280 0.16418 Eigenvalues --- 0.20740 0.21947 0.21992 0.23131 0.24808 Eigenvalues --- 0.27646 0.33631 0.33654 0.33804 0.33805 Eigenvalues --- 0.35650 0.36555 0.37031 0.37176 0.37898 Eigenvalues --- 0.38512 0.39723 0.39974 0.41850 0.43869 Eigenvalues --- 0.46287 0.46848 0.49125 0.637031000.00000 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 --- 1000.00000 RFO step: Lambda=-1.01332782D-02 EMin= 2.30786327D-03 Quartic linear search produced a step of -0.05162. Iteration 1 RMS(Cart)= 0.09548671 RMS(Int)= 0.00505117 Iteration 2 RMS(Cart)= 0.00537520 RMS(Int)= 0.00028305 Iteration 3 RMS(Cart)= 0.00001296 RMS(Int)= 0.00028294 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00028294 Iteration 1 RMS(Cart)= 0.00013038 RMS(Int)= 0.00002303 Iteration 2 RMS(Cart)= 0.00002290 RMS(Int)= 0.00002458 Iteration 3 RMS(Cart)= 0.00000449 RMS(Int)= 0.00002519 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00002532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75782 0.00481 0.00166 0.00158 0.00287 2.76070 R2 2.78300 -0.00808 0.00038 -0.02108 -0.02073 2.76227 R3 2.60633 -0.02597 -0.00066 -0.04621 -0.04684 2.55950 R4 2.78642 -0.00313 -0.00015 -0.00493 -0.00513 2.78129 R5 2.56662 -0.00536 -0.00017 0.00353 0.00300 2.56963 R6 2.55283 -0.00272 0.00001 -0.00419 -0.00415 2.54868 R7 2.06340 -0.00089 0.00011 -0.00300 -0.00289 2.06051 R8 2.75687 -0.00264 -0.00075 -0.00483 -0.00550 2.75137 R9 2.05582 0.00033 0.00023 -0.00148 -0.00125 2.05457 R10 2.55343 -0.00197 0.00004 -0.00382 -0.00372 2.54972 R11 2.05631 0.00015 0.00025 -0.00216 -0.00191 2.05440 R12 2.06117 -0.00071 0.00019 -0.00344 -0.00325 2.05792 R13 4.45009 0.01188 0.00000 0.00000 0.00000 4.45009 R14 2.05039 -0.00030 -0.00075 0.00032 -0.00042 2.04996 R15 2.07887 -0.00674 -0.00042 -0.01080 -0.01121 2.06765 R16 4.54410 0.01133 0.00000 0.00000 0.00000 4.54410 R17 2.06968 0.00005 -0.00054 0.00660 0.00606 2.07574 R18 2.02449 0.00011 -0.00051 -0.00921 -0.00961 2.01487 R19 2.72658 -0.01848 0.00018 -0.03678 -0.03660 2.68999 R20 2.73285 -0.01848 -0.00005 -0.03511 -0.03516 2.69769 R21 3.99698 0.01856 -0.00476 0.13552 0.13111 4.12809 A1 2.05406 0.00022 -0.00103 0.01101 0.01005 2.06411 A2 2.10515 0.00227 0.00356 -0.01577 -0.01255 2.09260 A3 2.11255 -0.00212 -0.00200 0.00340 0.00188 2.11443 A4 2.04606 0.00005 -0.00009 -0.00193 -0.00186 2.04420 A5 2.15431 -0.00289 0.00028 -0.00749 -0.00807 2.14624 A6 2.07293 0.00279 -0.00068 0.00925 0.00932 2.08225 A7 2.13054 -0.00198 0.00071 -0.01033 -0.00981 2.12074 A8 2.02822 0.00179 0.00037 0.00086 0.00132 2.02954 A9 2.12423 0.00018 -0.00107 0.00956 0.00858 2.13281 A10 2.10006 0.00106 -0.00030 0.00659 0.00622 2.10627 A11 2.13166 -0.00071 -0.00046 0.00388 0.00342 2.13508 A12 2.05141 -0.00035 0.00075 -0.01033 -0.00958 2.04183 A13 2.10053 0.00140 -0.00009 0.00474 0.00463 2.10516 A14 2.05063 -0.00046 0.00067 -0.00931 -0.00864 2.04199 A15 2.13198 -0.00093 -0.00057 0.00457 0.00401 2.13599 A16 2.12557 -0.00084 0.00101 -0.01133 -0.01044 2.11513 A17 2.02985 0.00087 0.00054 -0.00354 -0.00293 2.02692 A18 2.12670 -0.00005 -0.00150 0.01482 0.01339 2.14009 A19 2.24780 -0.00704 0.00244 -0.05154 -0.04919 2.19861 A20 2.13548 -0.00202 -0.00346 0.01365 0.01010 2.14558 A21 1.86320 0.00785 -0.00049 0.03186 0.03128 1.89449 A22 2.06492 0.00370 0.00111 0.01065 0.01193 2.07685 A23 2.37319 -0.00881 -0.00410 0.00805 0.00311 2.37631 A24 1.83211 0.00566 0.00365 -0.01180 -0.00810 1.82402 A25 2.25109 -0.00495 -0.00596 0.03751 0.03201 2.28310 A26 1.74105 0.01081 -0.00803 0.16051 0.15208 1.89313 A27 1.70018 -0.00842 0.00265 -0.08555 -0.08303 1.61714 A28 1.60630 -0.00300 0.00258 -0.06572 -0.06268 1.54362 D1 0.14057 0.00113 -0.00360 0.02033 0.01672 0.15730 D2 -2.84831 0.00125 -0.00038 0.02083 0.02045 -2.82785 D3 3.12201 0.00347 0.00177 0.01122 0.01274 3.13475 D4 0.13313 0.00359 0.00499 0.01173 0.01647 0.14960 D5 -0.13476 -0.00018 0.00351 -0.01538 -0.01180 -0.14656 D6 3.05566 0.00024 0.00195 -0.01475 -0.01279 3.04287 D7 -3.11548 -0.00296 -0.00208 -0.00439 -0.00638 -3.12186 D8 0.07493 -0.00253 -0.00364 -0.00377 -0.00737 0.06757 D9 0.62234 0.00080 0.00108 -0.01399 -0.01281 0.60953 D10 -2.84651 -0.00300 -0.00472 -0.03389 -0.03849 -2.88500 D11 -2.68482 0.00345 0.00668 -0.02278 -0.01622 -2.70104 D12 0.12952 -0.00035 0.00087 -0.04268 -0.04190 0.08762 D13 -0.05786 -0.00115 0.00321 -0.02648 -0.02310 -0.08096 D14 3.10436 -0.00081 0.00211 -0.03158 -0.02934 3.07501 D15 2.93840 -0.00177 0.00026 -0.02843 -0.02823 2.91017 D16 -0.18257 -0.00144 -0.00084 -0.03352 -0.03446 -0.21704 D17 2.94702 0.00151 -0.00110 -0.05676 -0.05842 2.88861 D18 -0.39701 0.00670 0.01016 -0.00448 0.00539 -0.39162 D19 -0.03964 0.00187 0.00209 -0.05530 -0.05365 -0.09329 D20 2.89951 0.00706 0.01335 -0.00302 0.01016 2.90967 D21 -0.04090 0.00059 -0.00243 0.02803 0.02554 -0.01536 D22 3.11272 0.00060 -0.00156 0.01441 0.01274 3.12546 D23 3.07894 0.00026 -0.00128 0.03328 0.03204 3.11099 D24 -0.05062 0.00027 -0.00040 0.01967 0.01925 -0.03138 D25 0.05291 0.00044 0.00213 -0.02200 -0.01995 0.03296 D26 -3.07839 -0.00027 0.00159 -0.02180 -0.02025 -3.09864 D27 -3.10017 0.00042 0.00127 -0.00891 -0.00773 -3.10790 D28 0.05172 -0.00028 0.00073 -0.00871 -0.00803 0.04369 D29 0.03748 -0.00041 -0.00269 0.01557 0.01284 0.05032 D30 3.12754 -0.00084 -0.00101 0.01435 0.01338 3.14092 D31 -3.11490 0.00033 -0.00212 0.01529 0.01308 -3.10182 D32 -0.02484 -0.00009 -0.00045 0.01407 0.01362 -0.01122 D33 1.17644 0.00337 -0.01007 0.02116 0.01027 1.18672 D34 -2.14943 0.00817 0.00019 0.07030 0.06937 -2.08005 D35 1.90188 0.00496 -0.01018 0.15556 0.14584 2.04772 D36 1.03021 0.00054 0.00942 -0.16984 -0.15981 0.87040 D37 -2.95335 -0.00412 0.00167 -0.10686 -0.10580 -3.05915 Item Value Threshold Converged? Maximum Force 0.025948 0.000450 NO RMS Force 0.005624 0.000300 NO Maximum Displacement 0.515834 0.001800 NO RMS Displacement 0.096265 0.001200 NO Predicted change in Energy=-5.893878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.294493 -0.703137 0.186417 2 6 0 -3.835596 -0.779051 0.177387 3 6 0 -3.097487 0.494213 0.164155 4 6 0 -3.736105 1.678204 0.067511 5 6 0 -5.186556 1.732800 -0.046695 6 6 0 -5.921043 0.601304 -0.019792 7 6 0 -6.029695 -1.840650 0.190697 8 6 0 -3.156268 -1.943992 0.002894 9 1 0 -2.011001 0.423118 0.222569 10 1 0 -3.205416 2.627110 0.071283 11 1 0 -5.635821 2.715977 -0.162442 12 1 0 -7.006944 0.604256 -0.101902 13 16 0 -4.774794 -2.844030 -1.530914 14 8 0 -4.124127 -2.202980 -2.622693 15 8 0 -5.205539 -4.194807 -1.364254 16 1 0 -2.084093 -1.904984 -0.232642 17 1 0 -3.363977 -2.981891 0.131194 18 1 0 -5.767918 -2.766647 0.691477 19 1 0 -7.100018 -1.858000 -0.035761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460898 0.000000 3 C 2.502194 1.471795 0.000000 4 C 2.848419 2.461721 1.348706 0.000000 5 C 2.449445 2.860891 2.437779 1.455964 0.000000 6 C 1.461729 2.508654 2.831567 2.437476 1.349251 7 C 1.354428 2.437465 3.748351 4.202149 3.679237 8 C 2.478993 1.359788 2.444239 3.668881 4.200397 9 H 3.471466 2.185497 1.090375 2.138987 3.445565 10 H 3.932943 3.465590 2.137644 1.087229 2.176838 11 H 3.453773 3.946075 3.389106 2.176872 1.087139 12 H 2.173682 3.471165 3.920045 3.446803 2.142538 13 S 2.793338 2.839810 4.102497 4.907589 4.829061 14 O 3.392696 3.154563 4.011902 4.738285 4.822332 15 O 3.821551 3.990086 5.363471 6.221048 6.072302 16 H 3.453507 2.122172 2.634495 3.957078 4.784697 17 H 2.987082 2.253234 3.486460 4.675362 5.057841 18 H 2.176532 2.819343 4.247644 4.926895 4.596510 19 H 2.154760 3.444707 4.646840 4.881732 4.068820 6 7 8 9 10 6 C 0.000000 7 C 2.453416 0.000000 8 C 3.758061 2.881411 0.000000 9 H 3.921596 4.612544 2.638769 0.000000 10 H 3.389220 5.286935 4.571878 2.511393 0.000000 11 H 2.138584 4.587231 5.281177 4.306362 2.443234 12 H 1.089005 2.649188 4.618686 5.009744 4.309703 13 S 3.932899 2.354886 2.404633 4.624663 5.912981 14 O 4.227056 3.417255 2.810255 4.411033 5.606363 15 O 5.032117 2.939245 3.336881 5.835093 7.252572 16 H 4.587915 3.968769 1.098434 2.373314 4.678633 17 H 4.404619 2.900348 1.066226 3.665103 5.611561 18 H 3.445641 1.084794 2.823406 4.950646 6.003638 19 H 2.727345 1.094155 3.944877 5.582860 5.941009 11 12 13 14 15 11 H 0.000000 12 H 2.518532 0.000000 13 S 5.790316 4.349166 0.000000 14 O 5.703875 4.748220 1.423479 0.000000 15 O 7.027690 5.279167 1.427556 2.592391 0.000000 16 H 5.828634 5.527010 3.131643 3.156403 4.033269 17 H 6.141107 5.117225 2.184493 2.961152 2.664372 18 H 5.550297 3.677992 2.435427 3.742123 2.565529 19 H 4.804287 2.464902 2.935030 3.958175 3.288558 16 17 18 19 16 H 0.000000 17 H 1.711785 0.000000 18 H 3.894486 2.477736 0.000000 19 H 5.020007 3.904997 1.768900 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 -0.656633 -0.804018 0.483504 2 6 0 -0.697362 0.646465 0.652798 3 6 0 -1.947043 1.330371 0.283001 4 6 0 -2.976442 0.663207 -0.277567 5 6 0 -2.875186 -0.762714 -0.553848 6 6 0 -1.763510 -1.450246 -0.219252 7 6 0 0.468308 -1.489206 0.798941 8 6 0 0.401519 1.387047 0.957794 9 1 0 -1.985463 2.403038 0.474903 10 1 0 -3.910800 1.151966 -0.542442 11 1 0 -3.724523 -1.231952 -1.044066 12 1 0 -1.653219 -2.516730 -0.409991 13 16 0 1.886931 0.008583 -0.336675 14 8 0 1.598275 0.764831 -1.507597 15 8 0 3.133920 -0.386699 0.234892 16 1 0 0.359022 2.477884 0.836028 17 1 0 1.349868 1.205501 1.410025 18 1 0 1.150090 -1.256069 1.609866 19 1 0 0.644665 -2.521462 0.481889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0678570 0.6867099 0.6169468 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8325117378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\1st trans min to min\done pm6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999594 0.027531 -0.005885 -0.004362 Ang= 3.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.167775729606E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000417008 0.000723576 -0.002614439 2 6 0.008843423 -0.002002738 0.001985740 3 6 -0.000037813 -0.002882278 -0.001064785 4 6 -0.002070282 0.000364770 0.000721402 5 6 0.001703809 0.001077241 -0.000871766 6 6 -0.000613140 -0.000317243 0.001752984 7 6 -0.017903603 -0.004707559 0.008359478 8 6 0.018656197 0.009063157 0.003366187 9 1 -0.000252265 0.001149499 0.000696191 10 1 0.001351196 0.000555597 -0.000312430 11 1 -0.001261098 0.000624881 -0.000079119 12 1 -0.000341783 0.001731704 -0.000567082 13 16 -0.004446590 -0.006809182 -0.024705138 14 8 -0.005543567 -0.001894990 -0.002211552 15 8 0.002626436 0.002499966 -0.000976846 16 1 -0.001777193 0.002187868 0.000710737 17 1 -0.005386505 -0.003431836 0.014550226 18 1 0.003375874 -0.000681284 0.000842849 19 1 0.003493912 0.002748850 0.000417363 ------------------------------------------------------------------- Cartesian Forces: Max 0.024705138 RMS 0.005928429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012722307 RMS 0.003482814 Search for a local minimum. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -7.36D-03 DEPred=-5.89D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-01 DXNew= 3.0777D+00 1.1399D+00 Trust test= 1.25D+00 RLast= 3.80D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.01138 0.01351 0.01390 0.01667 Eigenvalues --- 0.01751 0.01864 0.01930 0.02081 0.02128 Eigenvalues --- 0.02146 0.02186 0.02216 0.02410 0.05123 Eigenvalues --- 0.08624 0.11489 0.13821 0.15700 0.15983 Eigenvalues --- 0.15995 0.16000 0.16002 0.16094 0.16524 Eigenvalues --- 0.19064 0.21877 0.21995 0.23011 0.24500 Eigenvalues --- 0.26472 0.33637 0.33654 0.33802 0.33808 Eigenvalues --- 0.35124 0.36383 0.37096 0.37149 0.37239 Eigenvalues --- 0.39191 0.39746 0.40269 0.41928 0.43620 Eigenvalues --- 0.46394 0.46874 0.51257 0.773841000.00000 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 --- 1000.00000 RFO step: Lambda=-7.73193158D-03 EMin= 2.27832680D-03 Quartic linear search produced a step of 0.67596. Iteration 1 RMS(Cart)= 0.09958083 RMS(Int)= 0.01109870 Iteration 2 RMS(Cart)= 0.01628570 RMS(Int)= 0.00234313 Iteration 3 RMS(Cart)= 0.00044067 RMS(Int)= 0.00231842 Iteration 4 RMS(Cart)= 0.00000419 RMS(Int)= 0.00231842 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00231842 Iteration 1 RMS(Cart)= 0.00085274 RMS(Int)= 0.00012929 Iteration 2 RMS(Cart)= 0.00008976 RMS(Int)= 0.00013438 Iteration 3 RMS(Cart)= 0.00001530 RMS(Int)= 0.00013579 Iteration 4 RMS(Cart)= 0.00000277 RMS(Int)= 0.00013604 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00013609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76070 0.00691 0.00194 0.02351 0.02212 2.78281 R2 2.76227 0.00289 -0.01401 0.00504 -0.00918 2.75309 R3 2.55950 0.00887 -0.03166 0.04121 0.00951 2.56901 R4 2.78129 -0.00104 -0.00347 -0.00385 -0.00772 2.77357 R5 2.56963 -0.00503 0.00203 -0.01947 -0.02045 2.54918 R6 2.54868 0.00115 -0.00281 0.00321 0.00067 2.54936 R7 2.06051 -0.00029 -0.00195 -0.00197 -0.00393 2.05658 R8 2.75137 -0.00013 -0.00372 -0.00001 -0.00305 2.74833 R9 2.05457 0.00114 -0.00085 0.00381 0.00296 2.05753 R10 2.54972 0.00150 -0.00251 0.00508 0.00300 2.55272 R11 2.05440 0.00109 -0.00129 0.00344 0.00215 2.05655 R12 2.05792 0.00039 -0.00220 0.00055 -0.00165 2.05627 R13 4.45009 0.00952 0.00000 0.00000 0.00000 4.45009 R14 2.04996 0.00179 -0.00029 0.00709 0.00681 2.05677 R15 2.06765 -0.00355 -0.00758 -0.01275 -0.02033 2.04733 R16 4.54410 0.01272 0.00000 0.00000 0.00000 4.54410 R17 2.07574 -0.00181 0.00410 -0.00401 0.00009 2.07583 R18 2.01487 0.00281 -0.00650 -0.00135 -0.00732 2.00755 R19 2.68999 -0.00169 -0.02474 -0.00662 -0.03136 2.65863 R20 2.69769 -0.00327 -0.02377 -0.01158 -0.03535 2.66234 R21 4.12809 0.01242 0.08863 0.14990 0.23873 4.36683 A1 2.06411 -0.00265 0.00679 -0.00852 -0.00126 2.06285 A2 2.09260 0.00287 -0.00848 0.00344 -0.00882 2.08379 A3 2.11443 0.00000 0.00127 0.00696 0.01129 2.12573 A4 2.04420 0.00066 -0.00126 0.00592 0.00608 2.05028 A5 2.14624 -0.00204 -0.00545 -0.02064 -0.03402 2.11222 A6 2.08225 0.00142 0.00630 0.01768 0.03019 2.11245 A7 2.12074 0.00038 -0.00663 -0.00323 -0.01112 2.10961 A8 2.02954 0.00094 0.00090 0.00786 0.00933 2.03888 A9 2.13281 -0.00132 0.00580 -0.00449 0.00188 2.13470 A10 2.10627 0.00052 0.00420 0.00321 0.00721 2.11348 A11 2.13508 -0.00116 0.00231 -0.00604 -0.00366 2.13142 A12 2.04183 0.00064 -0.00648 0.00284 -0.00356 2.03827 A13 2.10516 0.00027 0.00313 0.00236 0.00550 2.11066 A14 2.04199 0.00077 -0.00584 0.00333 -0.00253 2.03947 A15 2.13599 -0.00104 0.00271 -0.00562 -0.00293 2.13305 A16 2.11513 0.00081 -0.00705 0.00192 -0.00595 2.10918 A17 2.02692 0.00144 -0.00198 0.01046 0.00880 2.03572 A18 2.14009 -0.00225 0.00905 -0.01158 -0.00217 2.13792 A19 2.19861 -0.00216 -0.03325 -0.02331 -0.05667 2.14194 A20 2.14558 -0.00191 0.00683 -0.00090 0.00583 2.15141 A21 1.89449 0.00387 0.02115 0.03650 0.05754 1.95203 A22 2.07685 0.00177 0.00807 0.01521 0.02440 2.10125 A23 2.37631 -0.00873 0.00210 -0.07299 -0.07662 2.29968 A24 1.82402 0.00689 -0.00547 0.04427 0.03805 1.86206 A25 2.28310 -0.00364 0.02164 0.00405 0.02437 2.30747 A26 1.89313 0.00929 0.10280 0.15557 0.25600 2.14913 A27 1.61714 -0.00685 -0.05613 -0.07110 -0.12911 1.48804 A28 1.54362 0.00023 -0.04237 -0.07313 -0.11305 1.43057 D1 0.15730 0.00010 0.01130 -0.00778 0.00255 0.15985 D2 -2.82785 -0.00041 0.01383 -0.03141 -0.01770 -2.84555 D3 3.13475 0.00158 0.00861 0.00558 0.01201 -3.13643 D4 0.14960 0.00107 0.01113 -0.01804 -0.00824 0.14135 D5 -0.14656 0.00049 -0.00797 0.01987 0.01229 -0.13427 D6 3.04287 0.00040 -0.00864 0.00182 -0.00709 3.03578 D7 -3.12186 -0.00129 -0.00431 0.00670 0.00460 -3.11726 D8 0.06757 -0.00137 -0.00498 -0.01135 -0.01477 0.05279 D9 0.60953 -0.00109 -0.00866 -0.08130 -0.08926 0.52027 D10 -2.88500 -0.00117 -0.02602 -0.02701 -0.05229 -2.93729 D11 -2.70104 0.00019 -0.01096 -0.06904 -0.08074 -2.78178 D12 0.08762 0.00011 -0.02832 -0.01474 -0.04377 0.04385 D13 -0.08096 -0.00054 -0.01562 -0.00696 -0.02117 -0.10213 D14 3.07501 -0.00052 -0.01983 -0.01768 -0.03674 3.03827 D15 2.91017 -0.00037 -0.01908 0.01221 -0.00692 2.90325 D16 -0.21704 -0.00035 -0.02330 0.00149 -0.02249 -0.23953 D17 2.88861 0.00250 -0.03949 0.08837 0.04407 2.93268 D18 -0.39162 0.00235 0.00365 -0.06214 -0.06270 -0.45432 D19 -0.09329 0.00206 -0.03626 0.06536 0.02542 -0.06786 D20 2.90967 0.00190 0.00687 -0.08515 -0.08134 2.82832 D21 -0.01536 0.00014 0.01726 0.01016 0.02685 0.01149 D22 3.12546 0.00039 0.00861 0.01288 0.02087 -3.13686 D23 3.11099 0.00014 0.02166 0.02163 0.04335 -3.12885 D24 -0.03138 0.00038 0.01301 0.02434 0.03737 0.00599 D25 0.03296 0.00049 -0.01348 0.00165 -0.01244 0.02051 D26 -3.09864 0.00005 -0.01369 -0.00590 -0.01959 -3.11823 D27 -3.10790 0.00026 -0.00523 -0.00092 -0.00677 -3.11467 D28 0.04369 -0.00017 -0.00543 -0.00847 -0.01391 0.02977 D29 0.05032 -0.00056 0.00868 -0.01592 -0.00690 0.04342 D30 3.14092 -0.00036 0.00904 0.00396 0.01393 -3.12834 D31 -3.10182 -0.00009 0.00884 -0.00790 0.00064 -3.10118 D32 -0.01122 0.00011 0.00921 0.01198 0.02147 0.01025 D33 1.18672 0.00411 0.00695 0.11600 0.11269 1.29941 D34 -2.08005 0.00387 0.04689 -0.02012 0.01731 -2.06274 D35 2.04772 0.00448 0.09858 0.15089 0.25095 2.29867 D36 0.87040 0.00056 -0.10803 -0.13882 -0.24706 0.62333 D37 -3.05915 -0.00340 -0.07152 -0.10917 -0.18047 3.04357 Item Value Threshold Converged? Maximum Force 0.009822 0.000450 NO RMS Force 0.002993 0.000300 NO Maximum Displacement 0.459687 0.001800 NO RMS Displacement 0.111783 0.001200 NO Predicted change in Energy=-6.314261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.290181 -0.728505 0.193261 2 6 0 -3.819204 -0.797635 0.194139 3 6 0 -3.081737 0.470990 0.163929 4 6 0 -3.729902 1.645178 0.018554 5 6 0 -5.178716 1.693864 -0.098532 6 6 0 -5.918293 0.564920 -0.041275 7 6 0 -6.012250 -1.879861 0.226823 8 6 0 -3.178614 -1.977705 0.064570 9 1 0 -1.999721 0.412474 0.264956 10 1 0 -3.203003 2.597536 -0.010878 11 1 0 -5.628101 2.675493 -0.235670 12 1 0 -7.002103 0.570576 -0.138007 13 16 0 -4.763382 -2.695645 -1.595350 14 8 0 -4.337242 -1.959724 -2.716132 15 8 0 -5.094482 -4.054438 -1.425317 16 1 0 -2.097826 -2.004951 -0.129893 17 1 0 -3.471272 -2.971316 0.300533 18 1 0 -5.651266 -2.786958 0.707937 19 1 0 -7.079593 -1.917480 0.044842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472601 0.000000 3 C 2.513339 1.467712 0.000000 4 C 2.845938 2.450743 1.349062 0.000000 5 C 2.442425 2.853330 2.441644 1.454352 0.000000 6 C 1.456873 2.513593 2.845520 2.441228 1.350839 7 C 1.359460 2.445758 3.757441 4.204568 3.684039 8 C 2.456781 1.348966 2.452624 3.664876 4.184187 9 H 3.483404 2.186298 1.088297 2.138645 3.446751 10 H 3.931989 3.456721 2.137162 1.088795 2.174339 11 H 3.447517 3.939475 3.391678 2.174704 1.088278 12 H 2.174403 3.480398 3.933237 3.447692 2.141979 13 S 2.710403 2.774200 3.993817 4.745051 4.656260 14 O 3.299782 3.176239 3.972332 4.565379 4.572594 15 O 3.704041 3.854314 5.201572 6.035931 5.900036 16 H 3.453241 2.127382 2.680429 4.001144 4.813949 17 H 2.889661 2.203921 3.466969 4.632324 4.983826 18 H 2.152325 2.752789 4.184812 4.879623 4.577277 19 H 2.153528 3.450577 4.658522 4.890159 4.083589 6 7 8 9 10 6 C 0.000000 7 C 2.461231 0.000000 8 C 3.739249 2.839963 0.000000 9 H 3.933476 4.621325 2.672620 0.000000 10 H 3.391940 5.291074 4.575928 2.509675 0.000000 11 H 2.139280 4.594858 5.267103 4.305465 2.436742 12 H 1.088133 2.667874 4.599330 5.021076 4.307887 13 S 3.792131 2.354886 2.404633 4.556201 5.741351 14 O 4.003551 3.387184 3.012482 4.469700 5.419735 15 O 4.892107 2.881085 3.194234 5.691034 7.058831 16 H 4.605221 3.932634 1.098482 2.451423 4.734815 17 H 4.313898 2.766456 1.062351 3.690090 5.584001 18 H 3.444954 1.088396 2.680078 4.875077 5.958479 19 H 2.741960 1.083399 3.901493 5.593053 5.951171 11 12 13 14 15 11 H 0.000000 12 H 2.515570 0.000000 13 S 5.607637 4.219469 0.000000 14 O 5.413340 4.488946 1.406886 0.000000 15 O 6.855069 5.165941 1.408850 2.574382 0.000000 16 H 5.863496 5.539435 3.119265 3.421354 3.854668 17 H 6.068433 5.020368 2.310826 3.297498 2.605095 18 H 5.543401 3.716641 2.470183 3.759684 2.543085 19 H 4.825030 2.495970 2.942890 3.891690 3.266285 16 17 18 19 16 H 0.000000 17 H 1.733632 0.000000 18 H 3.733688 2.225386 0.000000 19 H 4.985598 3.767749 1.798834 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 -0.604733 -0.768005 0.576479 2 6 0 -0.668642 0.700627 0.663593 3 6 0 -1.908623 1.351626 0.224470 4 6 0 -2.899901 0.637901 -0.348183 5 6 0 -2.778841 -0.799177 -0.536051 6 6 0 -1.678572 -1.463538 -0.120359 7 6 0 0.523113 -1.411780 0.978533 8 6 0 0.423363 1.426430 0.980521 9 1 0 -1.982991 2.425414 0.385214 10 1 0 -3.826104 1.100486 -0.685286 11 1 0 -3.610252 -1.302716 -1.025492 12 1 0 -1.556103 -2.535865 -0.258741 13 16 0 1.803675 0.013333 -0.390666 14 8 0 1.463979 0.466452 -1.678539 15 8 0 3.044437 -0.236938 0.227986 16 1 0 0.421499 2.517556 0.853628 17 1 0 1.296677 1.185313 1.535296 18 1 0 1.174239 -1.025274 1.760359 19 1 0 0.713927 -2.458854 0.776100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9958410 0.7140337 0.6588462 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6910687179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\1st trans min to min\done pm6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999155 0.040509 -0.005469 -0.004326 Ang= 4.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.102787371080E-01 A.U. after 17 cycles NFock= 16 Conv=0.95D-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 0.002925063 0.000755224 0.000230913 2 6 -0.005888501 0.011339724 0.004740146 3 6 -0.002007566 -0.002774593 -0.001379979 4 6 -0.001194245 0.002377316 0.001203313 5 6 0.000489748 0.001297997 -0.001203252 6 6 0.000510776 0.001879741 0.001227417 7 6 -0.006547061 0.001227242 0.008576751 8 6 0.025318126 -0.003164312 0.001910449 9 1 0.000456011 0.000494062 -0.000474648 10 1 0.001115063 0.000194123 0.000104846 11 1 -0.001130298 0.000193022 -0.000437473 12 1 -0.000755271 0.001418900 0.000116261 13 16 -0.001191851 -0.000980755 -0.011497475 14 8 0.000589170 0.007175578 -0.011994375 15 8 -0.002130856 -0.015535083 0.000076882 16 1 -0.003320436 0.002078444 -0.000414605 17 1 -0.005633247 -0.007115765 0.009497474 18 1 -0.001686592 -0.001703561 0.000130951 19 1 0.000081968 0.000842694 -0.000413596 ------------------------------------------------------------------- Cartesian Forces: Max 0.025318126 RMS 0.005580853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015493182 RMS 0.004080179 Search for a local minimum. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.50D-03 DEPred=-6.31D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.20D-01 DXNew= 3.0777D+00 1.8611D+00 Trust test= 1.03D+00 RLast= 6.20D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00155 0.01111 0.01378 0.01455 0.01669 Eigenvalues --- 0.01741 0.01907 0.02073 0.02113 0.02137 Eigenvalues --- 0.02145 0.02181 0.02215 0.02400 0.05022 Eigenvalues --- 0.08317 0.10387 0.13704 0.15625 0.15952 Eigenvalues --- 0.15998 0.16000 0.16004 0.16082 0.16665 Eigenvalues --- 0.19188 0.21873 0.22000 0.23428 0.24712 Eigenvalues --- 0.26684 0.33628 0.33654 0.33802 0.33809 Eigenvalues --- 0.36130 0.36871 0.37146 0.37204 0.38359 Eigenvalues --- 0.39736 0.39827 0.41853 0.43423 0.46308 Eigenvalues --- 0.46850 0.49384 0.51371 0.793011000.00000 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 --- 1000.00000 RFO step: Lambda=-7.10382578D-03 EMin= 1.55174186D-03 Quartic linear search produced a step of 0.21631. Iteration 1 RMS(Cart)= 0.06537213 RMS(Int)= 0.04484378 Iteration 2 RMS(Cart)= 0.06570730 RMS(Int)= 0.01586098 Iteration 3 RMS(Cart)= 0.03412857 RMS(Int)= 0.00183154 Iteration 4 RMS(Cart)= 0.00162527 RMS(Int)= 0.00105204 Iteration 5 RMS(Cart)= 0.00000239 RMS(Int)= 0.00105204 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105204 Iteration 1 RMS(Cart)= 0.00037822 RMS(Int)= 0.00005615 Iteration 2 RMS(Cart)= 0.00003659 RMS(Int)= 0.00005817 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00005866 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00005874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78281 -0.00032 0.00478 -0.00315 0.00017 2.78298 R2 2.75309 0.00470 -0.00198 0.00132 -0.00079 2.75231 R3 2.56901 0.00412 0.00206 -0.00001 0.00208 2.57108 R4 2.77357 0.00008 -0.00167 -0.00612 -0.00796 2.76561 R5 2.54918 0.01445 -0.00442 0.02912 0.02342 2.57259 R6 2.54936 0.00207 0.00015 0.00579 0.00608 2.55544 R7 2.05658 0.00038 -0.00085 -0.00023 -0.00108 2.05551 R8 2.74833 -0.00070 -0.00066 -0.00321 -0.00354 2.74479 R9 2.05753 0.00071 0.00064 0.00330 0.00394 2.06146 R10 2.55272 0.00030 0.00065 0.00308 0.00393 2.55664 R11 2.05655 0.00070 0.00047 0.00296 0.00342 2.05997 R12 2.05627 0.00075 -0.00036 0.00156 0.00120 2.05748 R13 4.45009 0.01360 0.00000 0.00000 0.00000 4.45009 R14 2.05677 0.00092 0.00147 0.00668 0.00815 2.06492 R15 2.04733 -0.00004 -0.00440 -0.00941 -0.01381 2.03352 R16 4.54410 0.01489 0.00000 0.00000 0.00000 4.54410 R17 2.07583 -0.00325 0.00002 -0.00885 -0.00883 2.06700 R18 2.00755 0.00995 -0.00158 0.02216 0.02099 2.02854 R19 2.65863 0.01349 -0.00678 0.02102 0.01424 2.67287 R20 2.66234 0.01549 -0.00765 0.02475 0.01711 2.67944 R21 4.36683 0.00220 0.05164 0.09343 0.14501 4.51184 A1 2.06285 -0.00077 -0.00027 0.00208 0.00196 2.06481 A2 2.08379 0.00159 -0.00191 -0.01670 -0.02024 2.06355 A3 2.12573 -0.00094 0.00244 0.01332 0.01713 2.14285 A4 2.05028 -0.00162 0.00131 -0.00049 0.00133 2.05161 A5 2.11222 0.00312 -0.00736 -0.02048 -0.03121 2.08102 A6 2.11245 -0.00156 0.00653 0.01864 0.02783 2.14028 A7 2.10961 0.00287 -0.00241 0.00388 0.00089 2.11050 A8 2.03888 -0.00087 0.00202 0.00374 0.00598 2.04486 A9 2.13470 -0.00201 0.00041 -0.00763 -0.00700 2.12769 A10 2.11348 -0.00077 0.00156 -0.00070 0.00081 2.11429 A11 2.13142 -0.00053 -0.00079 -0.00573 -0.00651 2.12490 A12 2.03827 0.00130 -0.00077 0.00648 0.00572 2.04399 A13 2.11066 -0.00136 0.00119 -0.00321 -0.00199 2.10867 A14 2.03947 0.00166 -0.00055 0.00821 0.00765 2.04711 A15 2.13305 -0.00031 -0.00063 -0.00501 -0.00566 2.12739 A16 2.10918 0.00179 -0.00129 0.00240 0.00064 2.10982 A17 2.03572 0.00052 0.00190 0.00961 0.01163 2.04735 A18 2.13792 -0.00229 -0.00047 -0.01158 -0.01193 2.12599 A19 2.14194 0.00365 -0.01226 -0.01532 -0.02783 2.11411 A20 2.15141 -0.00268 0.00126 -0.01601 -0.01500 2.13641 A21 1.95203 -0.00089 0.01245 0.02069 0.03287 1.98490 A22 2.10125 -0.00269 0.00528 -0.00212 0.00350 2.10475 A23 2.29968 0.00112 -0.01657 -0.03240 -0.05117 2.24851 A24 1.86206 0.00125 0.00823 0.02794 0.03535 1.89742 A25 2.30747 -0.00278 0.00527 -0.01704 -0.01336 2.29411 A26 2.14913 0.00485 0.05538 0.11159 0.16650 2.31563 A27 1.48804 -0.00228 -0.02793 -0.04593 -0.07491 1.41313 A28 1.43057 0.00516 -0.02445 -0.04755 -0.07016 1.36041 D1 0.15985 -0.00133 0.00055 -0.03152 -0.03148 0.12837 D2 -2.84555 -0.00062 -0.00383 -0.01394 -0.01821 -2.86376 D3 -3.13643 -0.00233 0.00260 -0.03952 -0.03781 3.10894 D4 0.14135 -0.00162 -0.00178 -0.02194 -0.02454 0.11681 D5 -0.13427 0.00066 0.00266 0.02327 0.02606 -0.10821 D6 3.03578 0.00019 -0.00153 0.00655 0.00478 3.04056 D7 -3.11726 0.00145 0.00100 0.03430 0.03626 -3.08100 D8 0.05279 0.00098 -0.00320 0.01758 0.01498 0.06777 D9 0.52027 0.00069 -0.01931 0.03942 0.02039 0.54066 D10 -2.93729 0.00087 -0.01131 -0.00041 -0.01138 -2.94867 D11 -2.78178 -0.00033 -0.01746 0.02996 0.01215 -2.76962 D12 0.04385 -0.00014 -0.00947 -0.00987 -0.01961 0.02424 D13 -0.10213 0.00098 -0.00458 0.02674 0.02280 -0.07933 D14 3.03827 0.00061 -0.00795 0.01432 0.00673 3.04500 D15 2.90325 0.00066 -0.00150 0.00593 0.00410 2.90735 D16 -0.23953 0.00029 -0.00487 -0.00649 -0.01197 -0.25150 D17 2.93268 -0.00162 0.00953 -0.03897 -0.03171 2.90097 D18 -0.45432 -0.00349 -0.01356 -0.07427 -0.08965 -0.54397 D19 -0.06786 -0.00091 0.00550 -0.01913 -0.01535 -0.08322 D20 2.82832 -0.00278 -0.01760 -0.05442 -0.07329 2.75503 D21 0.01149 -0.00050 0.00581 -0.01257 -0.00707 0.00442 D22 -3.13686 -0.00025 0.00451 -0.00347 0.00078 -3.13607 D23 -3.12885 -0.00011 0.00938 0.00053 0.00977 -3.11908 D24 0.00599 0.00014 0.00808 0.00963 0.01762 0.02361 D25 0.02051 0.00011 -0.00269 0.00323 0.00030 0.02082 D26 -3.11823 0.00029 -0.00424 0.00554 0.00134 -3.11689 D27 -3.11467 -0.00013 -0.00146 -0.00536 -0.00715 -3.12182 D28 0.02977 0.00006 -0.00301 -0.00305 -0.00611 0.02366 D29 0.04342 -0.00021 -0.00149 -0.00895 -0.01020 0.03322 D30 -3.12834 0.00035 0.00301 0.00914 0.01246 -3.11588 D31 -3.10118 -0.00040 0.00014 -0.01136 -0.01126 -3.11244 D32 0.01025 0.00016 0.00464 0.00673 0.01140 0.02165 D33 1.29941 0.00108 0.02438 0.09020 0.11024 1.40965 D34 -2.06274 -0.00103 0.00375 0.05645 0.05586 -2.00688 D35 2.29867 0.00282 0.05428 0.10528 0.15923 2.45790 D36 0.62333 -0.00284 -0.05344 -0.45357 -0.50818 0.11515 D37 3.04357 -0.00563 -0.03904 -0.44873 -0.48660 2.55697 Item Value Threshold Converged? Maximum Force 0.015493 0.000450 NO RMS Force 0.003398 0.000300 NO Maximum Displacement 0.923100 0.001800 NO RMS Displacement 0.150485 0.001200 NO Predicted change in Energy=-5.827994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.299208 -0.719507 0.203525 2 6 0 -3.829016 -0.804004 0.217983 3 6 0 -3.078235 0.450418 0.150306 4 6 0 -3.713768 1.632647 -0.014310 5 6 0 -5.160594 1.698777 -0.123927 6 6 0 -5.913996 0.578186 -0.039986 7 6 0 -6.010779 -1.878922 0.226765 8 6 0 -3.232099 -2.023192 0.115203 9 1 0 -1.997281 0.388386 0.254421 10 1 0 -3.167265 2.575019 -0.071625 11 1 0 -5.605689 2.681704 -0.278977 12 1 0 -6.997481 0.606006 -0.143451 13 16 0 -4.774454 -2.710588 -1.596781 14 8 0 -4.703987 -1.743632 -2.626643 15 8 0 -4.605999 -4.118286 -1.618063 16 1 0 -2.162913 -2.103062 -0.101320 17 1 0 -3.586475 -2.977071 0.457031 18 1 0 -5.626768 -2.767346 0.733964 19 1 0 -7.070883 -1.908720 0.044377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472689 0.000000 3 C 2.510831 1.463498 0.000000 4 C 2.844943 2.450410 1.352281 0.000000 5 C 2.444286 2.855506 2.443322 1.452479 0.000000 6 C 1.456457 2.514784 2.845009 2.439990 1.352917 7 C 1.360558 2.432204 3.745862 4.203034 3.694013 8 C 2.445472 1.361357 2.478639 3.689707 4.198730 9 H 3.483208 2.185949 1.087727 2.136990 3.444825 10 H 3.933801 3.455370 2.138015 1.090878 2.178049 11 H 3.448909 3.943818 3.398668 2.179435 1.090090 12 H 2.182089 3.486824 3.933318 3.442883 2.137448 13 S 2.735119 2.796835 3.990167 4.742675 4.664859 14 O 3.068056 3.120957 3.894659 4.382246 4.280451 15 O 3.917961 3.867717 5.131690 6.036666 6.031438 16 H 3.441438 2.136680 2.724223 4.045769 4.841548 17 H 2.845051 2.199588 3.478515 4.635500 4.967788 18 H 2.140633 2.711616 4.146044 4.855865 4.571603 19 H 2.139717 3.429320 4.638748 4.880056 4.085531 6 7 8 9 10 6 C 0.000000 7 C 2.473440 0.000000 8 C 3.739495 2.784658 0.000000 9 H 3.932347 4.609731 2.712907 0.000000 10 H 3.396009 5.292655 4.602462 2.501306 0.000000 11 H 2.139383 4.606429 5.284445 4.308646 2.449549 12 H 1.088770 2.699168 4.599749 5.020724 4.307288 13 S 3.812900 2.354886 2.404633 4.554479 5.731213 14 O 3.680456 3.141329 3.124472 4.491357 5.247893 15 O 5.124259 3.223593 3.046511 5.533688 7.018672 16 H 4.611233 3.868326 1.093809 2.522162 4.784773 17 H 4.278344 2.671367 1.073459 3.727317 5.592934 18 H 3.445879 1.092709 2.582841 4.833403 5.936244 19 H 2.744122 1.076092 3.841143 5.573352 5.946058 11 12 13 14 15 11 H 0.000000 12 H 2.502794 0.000000 13 S 5.612876 4.248978 0.000000 14 O 5.090010 4.116693 1.414421 0.000000 15 O 7.002314 5.496600 1.417901 2.581825 0.000000 16 H 5.897309 5.542010 3.070120 3.600486 3.511453 17 H 6.053154 4.983371 2.387562 3.504176 2.578336 18 H 5.542440 3.745426 2.482344 3.632244 2.898109 19 H 4.829425 2.522799 2.934277 3.572646 3.704260 16 17 18 19 16 H 0.000000 17 H 1.761299 0.000000 18 H 3.624536 2.069655 0.000000 19 H 4.913976 3.667800 1.816105 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 -0.634008 -0.656486 0.712251 2 6 0 -0.641232 0.809696 0.574145 3 6 0 -1.836492 1.429666 0.000721 4 6 0 -2.853989 0.673315 -0.469702 5 6 0 -2.798293 -0.777149 -0.417281 6 6 0 -1.733994 -1.410688 0.127035 7 6 0 0.485147 -1.250777 1.207657 8 6 0 0.504508 1.505512 0.811658 9 1 0 -1.873857 2.516659 -0.013464 10 1 0 -3.748731 1.121084 -0.904390 11 1 0 -3.642661 -1.325200 -0.835587 12 1 0 -1.664617 -2.496922 0.153546 13 16 0 1.820271 -0.123227 -0.370813 14 8 0 1.261411 -0.243070 -1.664605 15 8 0 3.138748 0.173508 0.058151 16 1 0 0.594165 2.551659 0.505134 17 1 0 1.302105 1.276585 1.492647 18 1 0 1.123842 -0.738223 1.931100 19 1 0 0.634264 -2.316039 1.176747 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0221183 0.7133784 0.6629516 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.9521550185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\1st trans min to min\done pm6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995207 0.097060 -0.007649 0.009100 Ang= 11.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737449306700E-02 A.U. after 18 cycles NFock= 17 Conv=0.77D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006327734 0.004645205 0.000723807 2 6 -0.004417301 0.003333126 0.001618943 3 6 -0.002315613 -0.002277695 -0.000885973 4 6 0.000000404 0.001285341 0.000675800 5 6 0.000174980 0.000619071 -0.000805727 6 6 0.000997414 0.001578395 0.000082583 7 6 -0.005087413 -0.004625496 0.008395633 8 6 0.017539813 0.002823930 0.001578735 9 1 0.000693561 -0.000206425 -0.000908392 10 1 0.000191717 -0.000505193 0.000382454 11 1 -0.000189031 -0.000523875 -0.000210673 12 1 -0.000435337 0.000158003 0.000759451 13 16 0.003793553 -0.001561684 -0.005388412 14 8 -0.001573957 0.003099820 -0.008529116 15 8 -0.002220269 -0.004735584 -0.000667672 16 1 -0.002857974 0.001252304 0.000080234 17 1 -0.003191136 -0.002378912 0.005192371 18 1 -0.004346732 -0.000993276 -0.001008027 19 1 -0.003084412 -0.000987056 -0.001086020 ------------------------------------------------------------------- Cartesian Forces: Max 0.017539813 RMS 0.003736500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012398844 RMS 0.003011484 Search for a local minimum. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.90D-03 DEPred=-5.83D-03 R= 4.98D-01 Trust test= 4.98D-01 RLast= 7.93D-01 DXMaxT set to 1.86D+00 ITU= 0 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00807 0.00944 0.01349 0.01490 0.01648 Eigenvalues --- 0.01759 0.01897 0.02076 0.02098 0.02119 Eigenvalues --- 0.02146 0.02193 0.02207 0.02618 0.04794 Eigenvalues --- 0.08181 0.08903 0.13081 0.15343 0.15929 Eigenvalues --- 0.15998 0.16000 0.16010 0.16076 0.16885 Eigenvalues --- 0.19564 0.21446 0.22000 0.23383 0.24767 Eigenvalues --- 0.27121 0.33648 0.33656 0.33798 0.33806 Eigenvalues --- 0.35006 0.36268 0.37152 0.37267 0.37425 Eigenvalues --- 0.39703 0.39806 0.41609 0.43147 0.43606 Eigenvalues --- 0.46570 0.47109 0.51428 0.709841000.00000 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 --- 1000.00000 RFO step: Lambda=-5.37041529D-03 EMin= 8.07291714D-03 Quartic linear search produced a step of -0.17035. Iteration 1 RMS(Cart)= 0.11294630 RMS(Int)= 0.01172272 Iteration 2 RMS(Cart)= 0.01677693 RMS(Int)= 0.00093033 Iteration 3 RMS(Cart)= 0.00024142 RMS(Int)= 0.00090959 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00090959 Iteration 1 RMS(Cart)= 0.00017021 RMS(Int)= 0.00002394 Iteration 2 RMS(Cart)= 0.00001599 RMS(Int)= 0.00002479 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00002500 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00002503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78298 0.00182 -0.00003 -0.00349 -0.00423 2.77875 R2 2.75231 0.00208 0.00013 0.00655 0.00663 2.75894 R3 2.57108 0.01240 -0.00035 -0.00474 -0.00502 2.56606 R4 2.76561 -0.00198 0.00136 -0.00997 -0.00877 2.75684 R5 2.57259 0.00169 -0.00399 0.04254 0.03798 2.61057 R6 2.55544 -0.00025 -0.00104 0.00425 0.00328 2.55872 R7 2.05551 0.00061 0.00018 0.00099 0.00117 2.05668 R8 2.74479 -0.00091 0.00060 -0.00293 -0.00211 2.74268 R9 2.06146 -0.00036 -0.00067 0.00354 0.00287 2.06433 R10 2.55664 -0.00010 -0.00067 -0.00033 -0.00083 2.55581 R11 2.05997 -0.00037 -0.00058 0.00310 0.00251 2.06248 R12 2.05748 0.00037 -0.00021 0.00273 0.00252 2.06000 R13 4.45009 0.00873 0.00000 0.00000 0.00000 4.45009 R14 2.06492 -0.00119 -0.00139 0.00555 0.00416 2.06908 R15 2.03352 0.00325 0.00235 -0.00719 -0.00484 2.02868 R16 4.54410 0.00520 0.00000 0.00000 0.00000 4.54410 R17 2.06700 -0.00290 0.00150 -0.02111 -0.01961 2.04739 R18 2.02854 0.00270 -0.00358 0.04490 0.04156 2.07010 R19 2.67287 0.00825 -0.00243 0.03971 0.03729 2.71016 R20 2.67944 0.00445 -0.00291 0.04008 0.03716 2.71661 R21 4.51184 0.00432 -0.02470 0.13093 0.10621 4.61805 A1 2.06481 -0.00288 -0.00033 -0.00447 -0.00515 2.05966 A2 2.06355 0.00686 0.00345 0.00116 0.00378 2.06733 A3 2.14285 -0.00407 -0.00292 -0.00206 -0.00442 2.13843 A4 2.05161 0.00066 -0.00023 -0.00076 -0.00111 2.05050 A5 2.08102 0.00257 0.00532 -0.01790 -0.01396 2.06706 A6 2.14028 -0.00324 -0.00474 0.01595 0.01255 2.15284 A7 2.11050 0.00160 -0.00015 0.01247 0.01177 2.12227 A8 2.04486 -0.00087 -0.00102 0.00267 0.00186 2.04672 A9 2.12769 -0.00072 0.00119 -0.01547 -0.01407 2.11363 A10 2.11429 -0.00080 -0.00014 -0.00533 -0.00560 2.10869 A11 2.12490 -0.00007 0.00111 -0.01040 -0.00924 2.11567 A12 2.04399 0.00087 -0.00097 0.01572 0.01479 2.05878 A13 2.10867 -0.00034 0.00034 -0.00666 -0.00634 2.10233 A14 2.04711 0.00057 -0.00130 0.01696 0.01565 2.06276 A15 2.12739 -0.00023 0.00096 -0.01033 -0.00937 2.11802 A16 2.10982 0.00182 -0.00011 0.01117 0.01074 2.12056 A17 2.04735 -0.00087 -0.00198 0.01101 0.00910 2.05645 A18 2.12599 -0.00095 0.00203 -0.02202 -0.01991 2.10608 A19 2.11411 0.00562 0.00474 0.01578 0.02057 2.13469 A20 2.13641 -0.00167 0.00256 -0.03450 -0.03189 2.10452 A21 1.98490 -0.00353 -0.00560 0.01665 0.01111 1.99601 A22 2.10475 0.00354 -0.00060 0.01001 0.00978 2.11453 A23 2.24851 -0.00964 0.00872 -0.08872 -0.08069 2.16781 A24 1.89742 0.00578 -0.00602 0.06639 0.06005 1.95747 A25 2.29411 -0.00207 0.00228 -0.03997 -0.04129 2.25282 A26 2.31563 0.00375 -0.02836 0.16386 0.13658 2.45221 A27 1.41313 0.00065 0.01276 -0.02808 -0.01707 1.39607 A28 1.36041 0.00034 0.01195 -0.06525 -0.05218 1.30822 D1 0.12837 -0.00073 0.00536 -0.06607 -0.06071 0.06766 D2 -2.86376 -0.00037 0.00310 -0.04792 -0.04482 -2.90858 D3 3.10894 -0.00166 0.00644 -0.10205 -0.09591 3.01304 D4 0.11681 -0.00129 0.00418 -0.08389 -0.08001 0.03680 D5 -0.10821 0.00051 -0.00444 0.04326 0.03904 -0.06917 D6 3.04056 0.00059 -0.00081 0.01811 0.01716 3.05772 D7 -3.08100 0.00041 -0.00618 0.08068 0.07496 -3.00604 D8 0.06777 0.00049 -0.00255 0.05553 0.05308 0.12085 D9 0.54066 0.00062 -0.00347 0.05690 0.05363 0.59429 D10 -2.94867 0.00143 0.00194 0.05288 0.05501 -2.89366 D11 -2.76962 -0.00017 -0.00207 0.01899 0.01674 -2.75288 D12 0.02424 0.00064 0.00334 0.01498 0.01811 0.04235 D13 -0.07933 0.00044 -0.00388 0.05980 0.05636 -0.02297 D14 3.04500 0.00049 -0.00115 0.03855 0.03758 3.08258 D15 2.90735 0.00061 -0.00070 0.03781 0.03711 2.94446 D16 -0.25150 0.00066 0.00204 0.01656 0.01833 -0.23317 D17 2.90097 0.00000 0.00540 -0.05271 -0.04840 2.85257 D18 -0.54397 -0.00029 0.01527 -0.09667 -0.08204 -0.62601 D19 -0.08322 0.00001 0.00261 -0.03189 -0.03010 -0.11332 D20 2.75503 -0.00029 0.01249 -0.07585 -0.06374 2.69129 D21 0.00442 -0.00031 0.00120 -0.02985 -0.02874 -0.02431 D22 -3.13607 -0.00021 -0.00013 -0.01846 -0.01882 3.12829 D23 -3.11908 -0.00037 -0.00166 -0.00777 -0.00941 -3.12849 D24 0.02361 -0.00026 -0.00300 0.00361 0.00051 0.02412 D25 0.02082 0.00014 -0.00005 0.00487 0.00456 0.02538 D26 -3.11689 0.00014 -0.00023 0.01397 0.01367 -3.10322 D27 -3.12182 0.00005 0.00122 -0.00601 -0.00506 -3.12688 D28 0.02366 0.00004 0.00104 0.00308 0.00405 0.02771 D29 0.03322 -0.00012 0.00174 -0.01199 -0.01028 0.02294 D30 -3.11588 -0.00020 -0.00212 0.01445 0.01234 -3.10353 D31 -3.11244 -0.00011 0.00192 -0.02145 -0.01962 -3.13207 D32 0.02165 -0.00018 -0.00194 0.00499 0.00300 0.02465 D33 1.40965 -0.00019 -0.01878 0.12720 0.10686 1.51651 D34 -2.00688 -0.00042 -0.00952 0.08291 0.07132 -1.93556 D35 2.45790 0.00495 -0.02712 0.19059 0.16009 2.61799 D36 0.11515 0.00367 0.08657 0.04770 0.13075 0.24590 D37 2.55697 0.00434 0.08289 0.08774 0.17415 2.73113 Item Value Threshold Converged? Maximum Force 0.012405 0.000450 NO RMS Force 0.002818 0.000300 NO Maximum Displacement 0.546046 0.001800 NO RMS Displacement 0.122739 0.001200 NO Predicted change in Energy=-3.383934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.282748 -0.709098 0.215002 2 6 0 -3.813760 -0.774412 0.220177 3 6 0 -3.083476 0.485452 0.132485 4 6 0 -3.726458 1.672002 0.022786 5 6 0 -5.175242 1.729463 -0.041815 6 6 0 -5.910366 0.596896 0.036166 7 6 0 -5.981676 -1.871048 0.142431 8 6 0 -3.209953 -2.011704 0.106401 9 1 0 -1.997883 0.437820 0.193458 10 1 0 -3.173712 2.612750 -0.030076 11 1 0 -5.647420 2.705499 -0.166711 12 1 0 -6.996688 0.632237 -0.047404 13 16 0 -4.702428 -2.751786 -1.627686 14 8 0 -4.596687 -2.032587 -2.863957 15 8 0 -4.811340 -4.168593 -1.409983 16 1 0 -2.163612 -2.102422 -0.159627 17 1 0 -3.605189 -2.932818 0.548384 18 1 0 -5.628711 -2.796415 0.609269 19 1 0 -7.029541 -1.864426 -0.090811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470449 0.000000 3 C 2.504108 1.458857 0.000000 4 C 2.851074 2.455917 1.354016 0.000000 5 C 2.454402 2.862108 2.439965 1.451362 0.000000 6 C 1.459968 2.511992 2.830725 2.434232 1.352478 7 C 1.357901 2.430744 3.735339 4.201610 3.694314 8 C 2.450522 1.381455 2.500493 3.720680 4.228553 9 H 3.479400 2.183490 1.088347 2.130799 3.437922 10 H 3.942432 3.456177 2.135408 1.092396 2.187797 11 H 3.455165 3.952439 3.404693 2.189548 1.091420 12 H 2.192174 3.490171 3.920094 3.432265 2.126406 13 S 2.811556 2.848568 4.024788 4.821460 4.777042 14 O 3.420862 3.421676 4.196307 4.776459 4.738378 15 O 3.851092 3.895260 5.198544 6.110838 6.065589 16 H 3.436672 2.151941 2.761988 4.089259 4.875156 17 H 2.805402 2.193157 3.482776 4.636305 4.954823 18 H 2.152215 2.744801 4.180454 4.891756 4.594901 19 H 2.116505 3.409706 4.598176 4.840412 4.044362 6 7 8 9 10 6 C 0.000000 7 C 2.471259 0.000000 8 C 3.755257 2.775524 0.000000 9 H 3.918873 4.604789 2.734384 0.000000 10 H 3.399607 5.293285 4.626609 2.482512 0.000000 11 H 2.134598 4.599139 5.316751 4.311752 2.479213 12 H 1.090105 2.707900 4.620979 5.008379 4.305563 13 S 3.929527 2.354886 2.404634 4.561218 5.802377 14 O 4.129243 3.314010 3.278185 4.712163 5.624491 15 O 5.099910 3.009716 3.084807 5.630773 7.111440 16 H 4.621993 3.836976 1.083434 2.570013 4.823893 17 H 4.246774 2.634359 1.095451 3.751081 5.592327 18 H 3.452873 1.094909 2.592111 4.880172 5.974516 19 H 2.706803 1.073530 3.827511 5.540644 5.908994 11 12 13 14 15 11 H 0.000000 12 H 2.476525 0.000000 13 S 5.727950 4.383210 0.000000 14 O 5.552354 4.560073 1.434153 0.000000 15 O 7.035474 5.447966 1.437567 2.592805 0.000000 16 H 5.937430 5.554240 3.003741 3.638425 3.583701 17 H 6.039262 4.956496 2.443765 3.665728 2.610965 18 H 5.556397 3.749431 2.421561 3.702946 2.574557 19 H 4.774959 2.497256 2.926577 3.692885 3.459742 16 17 18 19 16 H 0.000000 17 H 1.808032 0.000000 18 H 3.616592 2.029028 0.000000 19 H 4.872233 3.643655 1.822373 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 -0.677898 -0.696034 0.660101 2 6 0 -0.704853 0.772923 0.599609 3 6 0 -1.891616 1.401660 0.029921 4 6 0 -2.921735 0.666776 -0.451909 5 6 0 -2.867504 -0.783557 -0.445367 6 6 0 -1.795744 -1.427147 0.070693 7 6 0 0.472693 -1.306658 1.043728 8 6 0 0.454371 1.464707 0.892959 9 1 0 -1.932453 2.489208 0.038367 10 1 0 -3.812822 1.144118 -0.865961 11 1 0 -3.705859 -1.332760 -0.877494 12 1 0 -1.735363 -2.515287 0.045517 13 16 0 1.848848 -0.027675 -0.376093 14 8 0 1.611478 -0.020864 -1.790450 15 8 0 3.099373 -0.020682 0.332946 16 1 0 0.572321 2.504825 0.613544 17 1 0 1.179528 1.156622 1.654039 18 1 0 1.149156 -0.867977 1.784528 19 1 0 0.610842 -2.359599 0.886572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9992360 0.6778945 0.6379313 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2818021919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\1st trans min to min\done pm6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999212 -0.036910 0.014453 -0.002195 Ang= -4.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.639585386989E-02 A.U. after 18 cycles NFock= 17 Conv=0.87D-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 0.012845352 0.011653114 -0.002137491 2 6 -0.000029598 -0.010434439 -0.001867289 3 6 -0.000150608 -0.002705811 0.000531684 4 6 -0.000575694 0.001170193 -0.000295718 5 6 0.002479232 0.001231318 -0.000521802 6 6 -0.000399094 -0.001357776 -0.001319012 7 6 -0.007005665 -0.008721380 0.004482579 8 6 -0.001071200 0.010810380 0.004155177 9 1 0.000932938 -0.000913064 -0.000916781 10 1 -0.001284108 -0.000792655 0.000359551 11 1 0.001276580 -0.000494549 0.000415395 12 1 -0.000235790 -0.001548907 0.001675476 13 16 0.003098889 -0.004175863 -0.011114277 14 8 -0.001827213 -0.005818108 0.010783819 15 8 0.000820992 0.009806249 -0.003516906 16 1 -0.000477369 0.000228583 0.000775824 17 1 0.002311465 0.004508687 -0.001233848 18 1 -0.004889983 0.000792619 0.000288626 19 1 -0.005819126 -0.003238591 -0.000545004 ------------------------------------------------------------------- Cartesian Forces: Max 0.012845352 RMS 0.004668290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018900637 RMS 0.004111857 Search for a local minimum. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -9.79D-04 DEPred=-3.38D-03 R= 2.89D-01 Trust test= 2.89D-01 RLast= 4.53D-01 DXMaxT set to 1.86D+00 ITU= 0 0 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00844 0.01232 0.01410 0.01513 0.01742 Eigenvalues --- 0.01790 0.01868 0.02070 0.02084 0.02125 Eigenvalues --- 0.02150 0.02192 0.02199 0.02809 0.04687 Eigenvalues --- 0.07929 0.10671 0.12536 0.14404 0.15780 Eigenvalues --- 0.15994 0.15999 0.16001 0.16074 0.16925 Eigenvalues --- 0.19427 0.21661 0.21997 0.23849 0.24969 Eigenvalues --- 0.26097 0.33631 0.33654 0.33797 0.33806 Eigenvalues --- 0.36125 0.36300 0.36992 0.37176 0.37803 Eigenvalues --- 0.39758 0.40047 0.41765 0.43446 0.46440 Eigenvalues --- 0.46628 0.49905 0.51833 0.656681000.00000 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 --- 1000.00000 RFO step: Lambda=-2.79820786D-03 EMin= 8.43724644D-03 Quartic linear search produced a step of -0.39638. Iteration 1 RMS(Cart)= 0.06751730 RMS(Int)= 0.00189963 Iteration 2 RMS(Cart)= 0.00263631 RMS(Int)= 0.00049882 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00049881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049881 Iteration 1 RMS(Cart)= 0.00006818 RMS(Int)= 0.00000972 Iteration 2 RMS(Cart)= 0.00000667 RMS(Int)= 0.00001007 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00001016 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77875 0.00129 0.00168 -0.00257 -0.00059 2.77816 R2 2.75894 -0.00139 -0.00263 0.00754 0.00494 2.76388 R3 2.56606 0.01890 0.00199 0.02736 0.02935 2.59541 R4 2.75684 -0.00272 0.00348 -0.00262 0.00091 2.75775 R5 2.61057 -0.01606 -0.01505 -0.01104 -0.02588 2.58469 R6 2.55872 -0.00084 -0.00130 -0.00356 -0.00489 2.55383 R7 2.05668 0.00092 -0.00046 0.00303 0.00257 2.05924 R8 2.74268 -0.00272 0.00084 -0.00162 -0.00088 2.74179 R9 2.06433 -0.00135 -0.00114 -0.00275 -0.00389 2.06044 R10 2.55581 0.00193 0.00033 -0.00143 -0.00116 2.55465 R11 2.06248 -0.00104 -0.00100 -0.00221 -0.00321 2.05928 R12 2.06000 0.00006 -0.00100 0.00132 0.00032 2.06032 R13 4.45009 0.00562 0.00000 0.00000 0.00000 4.45009 R14 2.06908 -0.00212 -0.00165 -0.00439 -0.00603 2.06304 R15 2.02868 0.00578 0.00192 0.01482 0.01674 2.04542 R16 4.54410 -0.00299 0.00000 0.00000 0.00000 4.54410 R17 2.04739 -0.00067 0.00777 -0.00995 -0.00217 2.04522 R18 2.07010 -0.00566 -0.01647 0.00847 -0.00811 2.06199 R19 2.71016 -0.01235 -0.01478 -0.00919 -0.02397 2.68619 R20 2.71661 -0.01026 -0.01473 -0.01018 -0.02491 2.69170 R21 4.61805 0.00292 -0.04210 0.04017 -0.00195 4.61610 A1 2.05966 -0.00301 0.00204 -0.01216 -0.00997 2.04969 A2 2.06733 0.00930 -0.00150 0.03654 0.03533 2.10267 A3 2.13843 -0.00615 0.00175 -0.02400 -0.02255 2.11588 A4 2.05050 0.00216 0.00044 0.00321 0.00370 2.05420 A5 2.06706 0.00647 0.00553 0.02373 0.02974 2.09679 A6 2.15284 -0.00877 -0.00498 -0.02507 -0.03067 2.12217 A7 2.12227 0.00019 -0.00466 0.00887 0.00443 2.12670 A8 2.04672 -0.00091 -0.00074 -0.00672 -0.00756 2.03916 A9 2.11363 0.00073 0.00558 -0.00211 0.00337 2.11699 A10 2.10869 -0.00072 0.00222 -0.00672 -0.00446 2.10423 A11 2.11567 0.00107 0.00366 0.00207 0.00570 2.12136 A12 2.05878 -0.00035 -0.00586 0.00471 -0.00119 2.05759 A13 2.10233 0.00047 0.00251 -0.00250 0.00004 2.10236 A14 2.06276 -0.00119 -0.00620 0.00168 -0.00454 2.05822 A15 2.11802 0.00073 0.00371 0.00087 0.00457 2.12259 A16 2.12056 0.00094 -0.00426 0.01094 0.00678 2.12735 A17 2.05645 -0.00224 -0.00361 -0.00911 -0.01283 2.04362 A18 2.10608 0.00132 0.00789 -0.00166 0.00612 2.11220 A19 2.13469 0.00261 -0.00816 0.04430 0.03509 2.16978 A20 2.10452 0.00209 0.01264 0.00252 0.01410 2.11862 A21 1.99601 -0.00489 -0.00440 -0.02367 -0.02916 1.96684 A22 2.11453 -0.00014 -0.00388 0.00820 0.00395 2.11848 A23 2.16781 0.00225 0.03199 -0.02058 0.01140 2.17921 A24 1.95747 -0.00126 -0.02380 0.01997 -0.00399 1.95348 A25 2.25282 -0.00196 0.01637 -0.01270 0.00536 2.25818 A26 2.45221 -0.00054 -0.05414 0.03531 -0.01954 2.43267 A27 1.39607 0.00275 0.00676 0.02019 0.02767 1.42373 A28 1.30822 -0.00223 0.02068 -0.01855 0.00163 1.30985 D1 0.06766 -0.00044 0.02407 -0.03241 -0.00831 0.05935 D2 -2.90858 0.00140 0.01776 -0.04185 -0.02446 -2.93304 D3 3.01304 -0.00039 0.03802 -0.03315 0.00526 3.01830 D4 0.03680 0.00145 0.03172 -0.04259 -0.01088 0.02591 D5 -0.06917 0.00051 -0.01547 0.02366 0.00802 -0.06115 D6 3.05772 0.00146 -0.00680 0.03738 0.03045 3.08817 D7 -3.00604 -0.00141 -0.02971 0.01714 -0.01260 -3.01864 D8 0.12085 -0.00046 -0.02104 0.03086 0.00983 0.13068 D9 0.59429 0.00152 -0.02126 -0.02423 -0.04572 0.54857 D10 -2.89366 -0.00005 -0.02180 0.05201 0.03019 -2.86347 D11 -2.75288 0.00206 -0.00663 -0.02316 -0.02978 -2.78267 D12 0.04235 0.00049 -0.00718 0.05308 0.04613 0.08848 D13 -0.02297 0.00013 -0.02234 0.02514 0.00270 -0.02028 D14 3.08258 0.00059 -0.01490 0.02623 0.01132 3.09391 D15 2.94446 -0.00017 -0.01471 0.04026 0.02535 2.96981 D16 -0.23317 0.00028 -0.00727 0.04135 0.03398 -0.19919 D17 2.85257 -0.00187 0.01918 0.01487 0.03443 2.88700 D18 -0.62601 0.00110 0.03252 0.04739 0.08017 -0.54584 D19 -0.11332 -0.00114 0.01193 0.00160 0.01387 -0.09945 D20 2.69129 0.00182 0.02526 0.03411 0.05961 2.75090 D21 -0.02431 0.00005 0.01139 -0.00830 0.00308 -0.02124 D22 3.12829 -0.00016 0.00746 -0.01578 -0.00827 3.12003 D23 -3.12849 -0.00039 0.00373 -0.00936 -0.00571 -3.13421 D24 0.02412 -0.00059 -0.00020 -0.01683 -0.01706 0.00706 D25 0.02538 -0.00004 -0.00181 -0.00188 -0.00360 0.02178 D26 -3.10322 -0.00052 -0.00542 -0.00687 -0.01224 -3.11545 D27 -3.12688 0.00017 0.00200 0.00534 0.00738 -3.11950 D28 0.02771 -0.00032 -0.00161 0.00035 -0.00125 0.02646 D29 0.02294 -0.00015 0.00407 -0.00611 -0.00197 0.02097 D30 -3.10353 -0.00110 -0.00489 -0.02016 -0.02512 -3.12865 D31 -3.13207 0.00034 0.00778 -0.00095 0.00692 -3.12515 D32 0.02465 -0.00061 -0.00119 -0.01500 -0.01623 0.00842 D33 1.51651 -0.00717 -0.04236 -0.05241 -0.09414 1.42237 D34 -1.93556 -0.00432 -0.02827 -0.02366 -0.05110 -1.98666 D35 2.61799 0.00065 -0.06346 0.07200 0.01045 2.62844 D36 0.24590 -0.00213 -0.05183 -0.02203 -0.07196 0.17394 D37 2.73113 -0.00198 -0.06903 0.03310 -0.03783 2.69330 Item Value Threshold Converged? Maximum Force 0.018922 0.000450 NO RMS Force 0.004098 0.000300 NO Maximum Displacement 0.325449 0.001800 NO RMS Displacement 0.067790 0.001200 NO Predicted change in Energy=-2.204207D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.283634 -0.737133 0.217244 2 6 0 -3.814767 -0.798195 0.219201 3 6 0 -3.083445 0.459486 0.104833 4 6 0 -3.719297 1.645091 -0.023181 5 6 0 -5.168000 1.703209 -0.077729 6 6 0 -5.903433 0.573468 0.024068 7 6 0 -6.028645 -1.890210 0.176120 8 6 0 -3.177590 -2.006453 0.149328 9 1 0 -1.996331 0.402604 0.153863 10 1 0 -3.168363 2.583742 -0.088320 11 1 0 -5.635141 2.679272 -0.206481 12 1 0 -6.992014 0.605112 -0.027753 13 16 0 -4.690894 -2.677702 -1.594690 14 8 0 -4.621549 -1.860366 -2.755608 15 8 0 -4.767255 -4.096280 -1.491345 16 1 0 -2.122933 -2.074746 -0.083854 17 1 0 -3.565963 -2.940870 0.557570 18 1 0 -5.717482 -2.840050 0.615240 19 1 0 -7.080154 -1.873165 -0.080018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470138 0.000000 3 C 2.507063 1.459339 0.000000 4 C 2.860061 2.457134 1.351427 0.000000 5 C 2.460823 2.859445 2.434244 1.450895 0.000000 6 C 1.462581 2.506404 2.823445 2.433322 1.351864 7 C 1.373432 2.468929 3.768335 4.227429 3.703755 8 C 2.459920 1.367759 2.468137 3.695535 4.216027 9 H 3.479854 2.180113 1.089705 2.131603 3.435796 10 H 3.949172 3.456863 2.134709 1.090338 2.184949 11 H 3.460481 3.948132 3.396398 2.184854 1.089723 12 H 2.186368 3.482119 3.913527 3.433986 2.129634 13 S 2.720341 2.755059 3.913338 4.701083 4.660599 14 O 3.246207 3.260153 3.991190 4.535245 4.490960 15 O 3.803917 3.835435 5.112533 6.018061 5.982723 16 H 3.445272 2.140964 2.716711 4.048363 4.852362 17 H 2.814724 2.183450 3.464132 4.625129 4.953544 18 H 2.183777 2.818927 4.252717 4.951446 4.628535 19 H 2.146256 3.450775 4.631318 4.865872 4.055464 6 7 8 9 10 6 C 0.000000 7 C 2.471539 0.000000 8 C 3.755250 2.853549 0.000000 9 H 3.912990 4.638647 2.683086 0.000000 10 H 3.396239 5.316708 4.596352 2.487906 0.000000 11 H 2.135309 4.602325 5.303035 4.307436 2.471454 12 H 1.090274 2.682587 4.626171 5.003084 4.305689 13 S 3.828934 2.354886 2.404634 4.450438 5.680673 14 O 3.910675 3.252052 3.247309 4.525244 5.382962 15 O 5.039238 3.039455 3.096161 5.533957 7.010536 16 H 4.617019 3.918701 1.082284 2.491947 4.774354 17 H 4.254287 2.704477 1.091160 3.715580 5.576432 18 H 3.469318 1.091716 2.713487 4.957281 6.034113 19 H 2.716895 1.082391 3.911569 5.574861 5.930109 11 12 13 14 15 11 H 0.000000 12 H 2.484993 0.000000 13 S 5.613903 4.304336 0.000000 14 O 5.304125 4.374801 1.421470 0.000000 15 O 6.950698 5.403215 1.424385 2.572723 0.000000 16 H 5.911965 5.558123 3.039836 3.664330 3.613871 17 H 6.037489 4.965321 2.442735 3.641278 2.641236 18 H 5.580764 3.729210 2.442137 3.677427 2.630351 19 H 4.777943 2.480394 2.941101 3.633688 3.504795 16 17 18 19 16 H 0.000000 17 H 1.801091 0.000000 18 H 3.741017 2.154653 0.000000 19 H 4.961319 3.727741 1.809731 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 -0.621741 -0.696104 0.683244 2 6 0 -0.652970 0.772167 0.616094 3 6 0 -1.834903 1.399560 0.033786 4 6 0 -2.862963 0.669845 -0.453001 5 6 0 -2.812007 -0.780048 -0.435389 6 6 0 -1.745294 -1.421871 0.091608 7 6 0 0.516793 -1.350939 1.084803 8 6 0 0.464621 1.497655 0.925003 9 1 0 -1.863513 2.488889 0.032704 10 1 0 -3.752375 1.143940 -0.868954 11 1 0 -3.653659 -1.325530 -0.861496 12 1 0 -1.691997 -2.510817 0.098800 13 16 0 1.786387 -0.022610 -0.388005 14 8 0 1.418075 -0.059375 -1.760438 15 8 0 3.083685 0.014566 0.198943 16 1 0 0.546175 2.545122 0.665195 17 1 0 1.221773 1.197847 1.651271 18 1 0 1.235934 -0.951445 1.802497 19 1 0 0.652164 -2.409354 0.903143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9768421 0.7091089 0.6627734 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 337.9818003359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\1st trans min to min\done pm6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.002485 -0.009624 -0.000658 Ang= 1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465529155326E-02 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591348 -0.000123661 0.000229410 2 6 -0.004408609 -0.000626673 0.002642675 3 6 0.001718660 -0.001586177 0.000507935 4 6 -0.001315743 0.001947216 0.000053123 5 6 0.001763198 0.000757866 -0.000192218 6 6 -0.001246048 -0.003238629 0.000537300 7 6 0.004113325 0.004518516 0.000358485 8 6 -0.000891287 -0.000203035 0.002705353 9 1 0.000514754 -0.000219958 -0.000619087 10 1 -0.000515167 -0.000097060 -0.000165514 11 1 0.000392599 0.000014018 0.000032741 12 1 -0.000141884 -0.000596133 0.000551781 13 16 0.002082167 -0.004942287 -0.008789782 14 8 -0.000650124 0.001418490 -0.000910511 15 8 -0.000261808 -0.001828566 -0.000367306 16 1 0.000632810 -0.000347374 -0.000004213 17 1 0.001927373 0.002539605 0.000448202 18 1 -0.002233103 0.002790503 0.001432779 19 1 -0.000889765 -0.000176660 0.001548847 ------------------------------------------------------------------- Cartesian Forces: Max 0.008789782 RMS 0.002067946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007067598 RMS 0.001706583 Search for a local minimum. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -1.74D-03 DEPred=-2.20D-03 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 3.1299D+00 6.8459D-01 Trust test= 7.90D-01 RLast= 2.28D-01 DXMaxT set to 1.86D+00 ITU= 1 0 0 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00812 0.01221 0.01331 0.01503 0.01663 Eigenvalues --- 0.01767 0.01989 0.02081 0.02122 0.02128 Eigenvalues --- 0.02172 0.02193 0.02237 0.03041 0.04753 Eigenvalues --- 0.07900 0.11098 0.12287 0.14213 0.15782 Eigenvalues --- 0.15996 0.16000 0.16003 0.16089 0.16759 Eigenvalues --- 0.20032 0.21912 0.21998 0.23851 0.25201 Eigenvalues --- 0.26079 0.33564 0.33655 0.33794 0.33809 Eigenvalues --- 0.35920 0.36212 0.37028 0.37220 0.37849 Eigenvalues --- 0.39768 0.40065 0.41736 0.43856 0.46329 Eigenvalues --- 0.46629 0.51128 0.53254 0.700541000.00000 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 --- 1000.00000 RFO step: Lambda=-1.06287341D-03 EMin= 8.11820555D-03 Quartic linear search produced a step of -0.16199. Iteration 1 RMS(Cart)= 0.03844626 RMS(Int)= 0.00096183 Iteration 2 RMS(Cart)= 0.00119092 RMS(Int)= 0.00049664 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00049664 Iteration 1 RMS(Cart)= 0.00002222 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77816 -0.00441 0.00010 -0.01302 -0.01306 2.76510 R2 2.76388 -0.00274 -0.00080 -0.00328 -0.00411 2.75977 R3 2.59541 -0.00666 -0.00475 0.00851 0.00376 2.59917 R4 2.75775 0.00045 -0.00015 -0.00244 -0.00262 2.75514 R5 2.58469 0.00042 0.00419 -0.01219 -0.00809 2.57660 R6 2.55383 0.00201 0.00079 0.00298 0.00380 2.55763 R7 2.05924 0.00050 -0.00042 0.00257 0.00215 2.06140 R8 2.74179 -0.00069 0.00014 -0.00186 -0.00167 2.74012 R9 2.06044 -0.00033 0.00063 -0.00222 -0.00159 2.05885 R10 2.55465 0.00161 0.00019 0.00400 0.00422 2.55887 R11 2.05928 -0.00016 0.00052 -0.00155 -0.00103 2.05825 R12 2.06032 0.00010 -0.00005 0.00074 0.00069 2.06101 R13 4.45009 0.00707 0.00000 0.00000 0.00000 4.45009 R14 2.06304 -0.00249 0.00098 -0.00604 -0.00506 2.05798 R15 2.04542 0.00050 -0.00271 0.00838 0.00567 2.05109 R16 4.54410 0.00544 0.00000 0.00000 0.00000 4.54410 R17 2.04522 0.00064 0.00035 -0.00252 -0.00217 2.04305 R18 2.06199 -0.00194 0.00131 -0.00387 -0.00253 2.05946 R19 2.68619 0.00153 0.00388 -0.00390 -0.00001 2.68618 R20 2.69170 0.00181 0.00404 -0.00463 -0.00060 2.69110 R21 4.61610 0.00028 0.00032 0.02541 0.02565 4.64175 A1 2.04969 0.00226 0.00161 0.00163 0.00315 2.05284 A2 2.10267 -0.00224 -0.00572 0.00356 -0.00223 2.10044 A3 2.11588 -0.00002 0.00365 -0.00402 -0.00020 2.11569 A4 2.05420 0.00010 -0.00060 0.00465 0.00391 2.05811 A5 2.09679 0.00123 -0.00482 0.00400 -0.00104 2.09575 A6 2.12217 -0.00137 0.00497 -0.01083 -0.00566 2.11651 A7 2.12670 -0.00093 -0.00072 -0.00146 -0.00228 2.12441 A8 2.03916 0.00034 0.00122 -0.00136 -0.00008 2.03908 A9 2.11699 0.00060 -0.00055 0.00294 0.00244 2.11944 A10 2.10423 -0.00035 0.00072 -0.00239 -0.00170 2.10254 A11 2.12136 0.00060 -0.00092 0.00335 0.00245 2.12381 A12 2.05759 -0.00024 0.00019 -0.00096 -0.00075 2.05684 A13 2.10236 -0.00004 -0.00001 0.00042 0.00038 2.10275 A14 2.05822 -0.00035 0.00074 -0.00274 -0.00199 2.05623 A15 2.12259 0.00039 -0.00074 0.00232 0.00160 2.12419 A16 2.12735 -0.00102 -0.00110 -0.00114 -0.00234 2.12501 A17 2.04362 -0.00017 0.00208 -0.00568 -0.00354 2.04008 A18 2.11220 0.00120 -0.00099 0.00678 0.00585 2.11805 A19 2.16978 -0.00013 -0.00568 0.00172 -0.00636 2.16342 A20 2.11862 0.00008 -0.00228 -0.00489 -0.00958 2.10904 A21 1.96684 -0.00073 0.00472 -0.02405 -0.02190 1.94494 A22 2.11848 -0.00139 -0.00064 -0.00226 -0.00329 2.11519 A23 2.17921 0.00273 -0.00185 -0.00877 -0.01114 2.16807 A24 1.95348 -0.00166 0.00065 -0.00104 -0.00088 1.95260 A25 2.25818 -0.00019 -0.00087 -0.00284 -0.00434 2.25384 A26 2.43267 -0.00032 0.00316 0.02330 0.02635 2.45903 A27 1.42373 0.00098 -0.00448 0.01032 0.00541 1.42914 A28 1.30985 0.00275 -0.00026 -0.01092 -0.01116 1.29869 D1 0.05935 -0.00035 0.00135 -0.03710 -0.03585 0.02350 D2 -2.93304 0.00010 0.00396 -0.01995 -0.01593 -2.94897 D3 3.01830 -0.00034 -0.00085 -0.03043 -0.03143 2.98687 D4 0.02591 0.00011 0.00176 -0.01328 -0.01152 0.01440 D5 -0.06115 0.00021 -0.00130 0.02536 0.02406 -0.03709 D6 3.08817 0.00024 -0.00493 0.03188 0.02697 3.11514 D7 -3.01864 0.00045 0.00204 0.01779 0.01983 -2.99881 D8 0.13068 0.00047 -0.00159 0.02431 0.02274 0.15342 D9 0.54857 0.00230 0.00741 0.09092 0.09796 0.64653 D10 -2.86347 -0.00151 -0.00489 -0.04195 -0.04641 -2.90987 D11 -2.78267 0.00254 0.00482 0.09848 0.10287 -2.67980 D12 0.08848 -0.00128 -0.00747 -0.03438 -0.04149 0.04699 D13 -0.02028 0.00033 -0.00044 0.02897 0.02855 0.00827 D14 3.09391 0.00052 -0.00183 0.03376 0.03196 3.12586 D15 2.96981 0.00011 -0.00411 0.01292 0.00881 2.97862 D16 -0.19919 0.00030 -0.00550 0.01772 0.01222 -0.18697 D17 2.88700 0.00046 -0.00558 0.00178 -0.00396 2.88304 D18 -0.54584 -0.00127 -0.01299 -0.05211 -0.06516 -0.61100 D19 -0.09945 0.00079 -0.00225 0.01820 0.01579 -0.08366 D20 2.75090 -0.00094 -0.00966 -0.03570 -0.04541 2.70548 D21 -0.02124 -0.00002 -0.00050 -0.00647 -0.00695 -0.02818 D22 3.12003 0.00005 0.00134 -0.00798 -0.00661 3.11342 D23 -3.13421 -0.00021 0.00093 -0.01141 -0.01047 3.13851 D24 0.00706 -0.00015 0.00276 -0.01292 -0.01013 -0.00308 D25 0.02178 -0.00017 0.00058 -0.00737 -0.00676 0.01502 D26 -3.11545 -0.00010 0.00198 -0.00696 -0.00496 -3.12041 D27 -3.11950 -0.00023 -0.00120 -0.00592 -0.00708 -3.12658 D28 0.02646 -0.00016 0.00020 -0.00551 -0.00528 0.02117 D29 0.02097 0.00000 0.00032 -0.00287 -0.00253 0.01845 D30 -3.12865 -0.00004 0.00407 -0.00970 -0.00561 -3.13426 D31 -3.12515 -0.00009 -0.00112 -0.00331 -0.00441 -3.12955 D32 0.00842 -0.00012 0.00263 -0.01014 -0.00749 0.00093 D33 1.42237 0.00320 0.01525 0.04530 0.06021 1.48258 D34 -1.98666 0.00158 0.00828 -0.00423 0.00381 -1.98285 D35 2.62844 0.00061 -0.00169 0.05167 0.04960 2.67804 D36 0.17394 -0.00142 0.01166 -0.04982 -0.03866 0.13528 D37 2.69330 -0.00049 0.00613 -0.00521 0.00142 2.69472 Item Value Threshold Converged? Maximum Force 0.006662 0.000450 NO RMS Force 0.001388 0.000300 NO Maximum Displacement 0.179158 0.001800 NO RMS Displacement 0.038986 0.001200 NO Predicted change in Energy=-6.089651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.281575 -0.727869 0.198313 2 6 0 -3.819692 -0.788455 0.214636 3 6 0 -3.083168 0.464673 0.101349 4 6 0 -3.717256 1.655520 -0.006406 5 6 0 -5.165413 1.716299 -0.047374 6 6 0 -5.903076 0.584065 0.039081 7 6 0 -6.024088 -1.882898 0.118523 8 6 0 -3.184717 -1.992336 0.133704 9 1 0 -1.994616 0.400365 0.130698 10 1 0 -3.166626 2.593803 -0.065006 11 1 0 -5.630125 2.695466 -0.155028 12 1 0 -6.992747 0.612534 0.002983 13 16 0 -4.667599 -2.735909 -1.607107 14 8 0 -4.645122 -1.955173 -2.794753 15 8 0 -4.733903 -4.151106 -1.462919 16 1 0 -2.129466 -2.054663 -0.093053 17 1 0 -3.559731 -2.914154 0.577914 18 1 0 -5.753029 -2.815519 0.611218 19 1 0 -7.084939 -1.847830 -0.108285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463228 0.000000 3 C 2.502909 1.457955 0.000000 4 C 2.858242 2.456087 1.353438 0.000000 5 C 2.459231 2.855417 2.434016 1.450011 0.000000 6 C 1.460407 2.501023 2.823121 2.434727 1.354096 7 C 1.375421 2.463007 3.763030 4.225811 3.703926 8 C 2.449462 1.363479 2.459319 3.689184 4.208316 9 H 3.475857 2.179734 1.090844 2.135813 3.437637 10 H 3.946625 3.456061 2.137248 1.089496 2.182996 11 H 3.459127 3.943605 3.395461 2.182349 1.089180 12 H 2.182417 3.475031 3.913610 3.437550 2.135411 13 S 2.769248 2.798262 3.958910 4.769701 4.743706 14 O 3.296936 3.331514 4.084453 4.655418 4.615030 15 O 3.844241 3.867480 5.145608 6.072225 6.051150 16 H 3.432356 2.134203 2.700813 4.036587 4.841406 17 H 2.808680 2.172130 3.445388 4.609573 4.940678 18 H 2.179689 2.829145 4.260022 4.951366 4.616970 19 H 2.144863 3.447954 4.626639 4.860569 4.048618 6 7 8 9 10 6 C 0.000000 7 C 2.471206 0.000000 8 C 3.746501 2.841520 0.000000 9 H 3.913847 4.631423 2.672333 0.000000 10 H 3.396769 5.314096 4.590477 2.494609 0.000000 11 H 2.137801 4.603417 5.295174 4.308834 2.467239 12 H 1.090640 2.679334 4.615575 5.004262 4.309205 13 S 3.906222 2.354886 2.404634 4.472250 5.747767 14 O 4.007591 3.223964 3.272617 4.596956 5.507327 15 O 5.103412 3.051279 3.099915 5.546098 7.064299 16 H 4.606569 3.904145 1.081137 2.468888 4.762847 17 H 4.244896 2.710642 1.089820 3.692645 5.559268 18 H 3.450656 1.089038 2.738956 4.969756 6.033865 19 H 2.707883 1.085392 3.910393 5.569819 5.923103 11 12 13 14 15 11 H 0.000000 12 H 2.494055 0.000000 13 S 5.703931 4.383010 0.000000 14 O 5.437538 4.464503 1.421463 0.000000 15 O 7.027755 5.472067 1.424068 2.569784 0.000000 16 H 5.901032 5.547492 3.032916 3.692913 3.613130 17 H 6.024248 4.955166 2.456310 3.670504 2.659649 18 H 5.565356 3.695727 2.470924 3.683516 2.669168 19 H 4.770766 2.464604 2.979712 3.630611 3.559141 16 17 18 19 16 H 0.000000 17 H 1.798494 0.000000 18 H 3.768967 2.195767 0.000000 19 H 4.959811 3.746332 1.796688 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 -0.649165 -0.696215 0.659483 2 6 0 -0.677009 0.765636 0.602459 3 6 0 -1.848649 1.403724 0.014466 4 6 0 -2.890145 0.680751 -0.459232 5 6 0 -2.854583 -0.768448 -0.426212 6 6 0 -1.786510 -1.417570 0.094785 7 6 0 0.498758 -1.355325 1.033155 8 6 0 0.442769 1.482710 0.904081 9 1 0 -1.857463 2.494355 -0.005244 10 1 0 -3.776561 1.158753 -0.874903 11 1 0 -3.707320 -1.307225 -0.837151 12 1 0 -1.741761 -2.506984 0.120693 13 16 0 1.828142 -0.012212 -0.371935 14 8 0 1.513271 -0.095324 -1.755592 15 8 0 3.104371 0.030642 0.258440 16 1 0 0.523674 2.529515 0.646184 17 1 0 1.169154 1.194315 1.663621 18 1 0 1.183435 -0.997131 1.800564 19 1 0 0.602637 -2.424317 0.876494 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0007635 0.6930744 0.6468624 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 337.1344653073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\1st trans min to min\done pm6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000963 0.005233 0.001059 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.433287296198E-02 A.U. after 17 cycles NFock= 16 Conv=0.50D-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 -0.001832400 -0.000721533 -0.001057139 2 6 -0.005476049 0.004658954 -0.000737174 3 6 0.001534281 0.001188549 0.000148046 4 6 -0.000727438 0.000100812 0.000162346 5 6 0.000641002 -0.000753139 -0.000002289 6 6 -0.000582377 -0.001156006 -0.000429623 7 6 0.000506970 0.004308999 0.005863638 8 6 0.002336520 -0.007206866 0.004162297 9 1 -0.000193107 0.000235256 -0.000291811 10 1 -0.000147318 -0.000008469 -0.000244969 11 1 -0.000003173 0.000088918 0.000217247 12 1 0.000227148 0.000091544 0.000169991 13 16 0.000286579 -0.000181632 -0.002337455 14 8 -0.000105293 0.001112422 -0.000661681 15 8 -0.000091999 -0.001960519 -0.000272746 16 1 0.001403687 -0.000956105 -0.001022788 17 1 0.001144280 0.001002772 -0.000705036 18 1 0.000130770 0.000768501 -0.001345410 19 1 0.000947918 -0.000612457 -0.001615444 ------------------------------------------------------------------- Cartesian Forces: Max 0.007206866 RMS 0.001951128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008322764 RMS 0.001313634 Search for a local minimum. Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -3.22D-04 DEPred=-6.09D-04 R= 5.29D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 3.1299D+00 6.6089D-01 Trust test= 5.29D-01 RLast= 2.20D-01 DXMaxT set to 1.86D+00 ITU= 1 1 0 0 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00682 0.01221 0.01258 0.01601 0.01715 Eigenvalues --- 0.01852 0.02021 0.02082 0.02123 0.02147 Eigenvalues --- 0.02163 0.02194 0.02707 0.03691 0.04724 Eigenvalues --- 0.08219 0.11022 0.11547 0.14371 0.15760 Eigenvalues --- 0.15993 0.16001 0.16013 0.16134 0.16741 Eigenvalues --- 0.19995 0.21978 0.22043 0.23793 0.25173 Eigenvalues --- 0.26255 0.33482 0.33655 0.33794 0.33820 Eigenvalues --- 0.35129 0.36598 0.37143 0.37198 0.38481 Eigenvalues --- 0.40043 0.40696 0.41741 0.43872 0.46350 Eigenvalues --- 0.46630 0.50798 0.59235 0.746641000.00000 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 --- 1000.00000 RFO step: Lambda=-3.42618092D-04 EMin= 6.81501000D-03 Quartic linear search produced a step of -0.31569. Iteration 1 RMS(Cart)= 0.02332798 RMS(Int)= 0.00033156 Iteration 2 RMS(Cart)= 0.00037344 RMS(Int)= 0.00007687 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00007687 Iteration 1 RMS(Cart)= 0.00000482 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76510 -0.00083 0.00412 -0.00592 -0.00176 2.76334 R2 2.75977 -0.00148 0.00130 -0.00478 -0.00348 2.75629 R3 2.59917 -0.00470 -0.00119 -0.00349 -0.00467 2.59450 R4 2.75514 0.00166 0.00083 0.00012 0.00095 2.75609 R5 2.57660 0.00832 0.00255 0.00733 0.00990 2.58650 R6 2.55763 0.00029 -0.00120 0.00277 0.00156 2.55919 R7 2.06140 -0.00021 -0.00068 0.00074 0.00006 2.06146 R8 2.74012 -0.00032 0.00053 -0.00191 -0.00140 2.73873 R9 2.05885 -0.00007 0.00050 -0.00089 -0.00039 2.05846 R10 2.55887 -0.00034 -0.00133 0.00205 0.00071 2.55958 R11 2.05825 0.00006 0.00032 -0.00037 -0.00004 2.05821 R12 2.06101 -0.00023 -0.00022 -0.00005 -0.00027 2.06074 R13 4.45009 0.00202 0.00000 0.00000 0.00000 4.45009 R14 2.05798 -0.00123 0.00160 -0.00532 -0.00372 2.05426 R15 2.05109 -0.00061 -0.00179 0.00162 -0.00017 2.05092 R16 4.54410 0.00034 0.00000 0.00000 0.00000 4.54410 R17 2.04305 0.00164 0.00068 0.00122 0.00191 2.04496 R18 2.05946 -0.00170 0.00080 -0.00555 -0.00476 2.05471 R19 2.68618 0.00116 0.00000 0.00211 0.00212 2.68829 R20 2.69110 0.00192 0.00019 0.00196 0.00215 2.69325 R21 4.64175 0.00175 -0.00810 0.02701 0.01892 4.66067 A1 2.05284 0.00141 -0.00099 0.00439 0.00343 2.05627 A2 2.10044 -0.00205 0.00070 -0.00430 -0.00359 2.09685 A3 2.11569 0.00063 0.00006 -0.00046 -0.00044 2.11524 A4 2.05811 -0.00062 -0.00123 0.00073 -0.00047 2.05765 A5 2.09575 -0.00021 0.00033 0.00027 0.00064 2.09639 A6 2.11651 0.00080 0.00179 -0.00293 -0.00119 2.11532 A7 2.12441 -0.00080 0.00072 -0.00296 -0.00221 2.12220 A8 2.03908 0.00066 0.00003 0.00207 0.00208 2.04115 A9 2.11944 0.00015 -0.00077 0.00103 0.00024 2.11968 A10 2.10254 0.00027 0.00054 0.00022 0.00076 2.10330 A11 2.12381 0.00001 -0.00077 0.00109 0.00031 2.12412 A12 2.05684 -0.00028 0.00024 -0.00131 -0.00108 2.05576 A13 2.10275 0.00043 -0.00012 0.00135 0.00124 2.10398 A14 2.05623 -0.00025 0.00063 -0.00158 -0.00096 2.05527 A15 2.12419 -0.00018 -0.00050 0.00023 -0.00028 2.12391 A16 2.12501 -0.00069 0.00074 -0.00346 -0.00269 2.12232 A17 2.04008 0.00043 0.00112 -0.00025 0.00085 2.04093 A18 2.11805 0.00026 -0.00185 0.00366 0.00179 2.11984 A19 2.16342 0.00003 0.00201 0.00351 0.00590 2.16932 A20 2.10904 0.00088 0.00303 0.00430 0.00771 2.11675 A21 1.94494 -0.00010 0.00691 -0.00392 0.00340 1.94834 A22 2.11519 0.00027 0.00104 0.00289 0.00394 2.11914 A23 2.16807 0.00157 0.00352 -0.00028 0.00327 2.17134 A24 1.95260 -0.00126 0.00028 0.00072 0.00103 1.95363 A25 2.25384 -0.00013 0.00137 -0.00162 -0.00024 2.25360 A26 2.45903 -0.00081 -0.00832 0.01927 0.01092 2.46994 A27 1.42914 0.00103 -0.00171 0.00559 0.00387 1.43302 A28 1.29869 -0.00046 0.00352 -0.01150 -0.00800 1.29069 D1 0.02350 0.00016 0.01132 -0.01846 -0.00712 0.01638 D2 -2.94897 0.00028 0.00503 -0.00548 -0.00045 -2.94942 D3 2.98687 0.00018 0.00992 -0.02079 -0.01084 2.97603 D4 0.01440 0.00030 0.00364 -0.00781 -0.00417 0.01023 D5 -0.03709 -0.00023 -0.00760 0.01072 0.00313 -0.03396 D6 3.11514 -0.00002 -0.00851 0.01553 0.00702 3.12216 D7 -2.99881 0.00004 -0.00626 0.01348 0.00722 -2.99159 D8 0.15342 0.00025 -0.00718 0.01829 0.01111 0.16453 D9 0.64653 -0.00086 -0.03092 0.02152 -0.00936 0.63717 D10 -2.90987 0.00157 0.01465 0.03237 0.04696 -2.86292 D11 -2.67980 -0.00078 -0.03248 0.01959 -0.01282 -2.69262 D12 0.04699 0.00165 0.01310 0.03044 0.04349 0.09048 D13 0.00827 -0.00003 -0.00901 0.01544 0.00642 0.01469 D14 3.12586 0.00018 -0.01009 0.02176 0.01166 3.13752 D15 2.97862 -0.00025 -0.00278 0.00263 -0.00014 2.97848 D16 -0.18697 -0.00005 -0.00386 0.00895 0.00510 -0.18187 D17 2.88304 -0.00066 0.00125 -0.01689 -0.01562 2.86742 D18 -0.61100 0.00118 0.02057 -0.00471 0.01588 -0.59511 D19 -0.08366 -0.00039 -0.00498 -0.00385 -0.00880 -0.09247 D20 2.70548 0.00145 0.01434 0.00833 0.02270 2.72818 D21 -0.02818 -0.00003 0.00219 -0.00348 -0.00130 -0.02948 D22 3.11342 0.00013 0.00209 0.00024 0.00231 3.11573 D23 3.13851 -0.00025 0.00331 -0.01010 -0.00680 3.13171 D24 -0.00308 -0.00009 0.00320 -0.00639 -0.00319 -0.00627 D25 0.01502 -0.00003 0.00213 -0.00519 -0.00306 0.01196 D26 -3.12041 -0.00005 0.00157 -0.00483 -0.00327 -3.12368 D27 -3.12658 -0.00018 0.00224 -0.00876 -0.00654 -3.13312 D28 0.02117 -0.00021 0.00167 -0.00840 -0.00674 0.01444 D29 0.01845 0.00015 0.00080 0.00122 0.00201 0.02046 D30 -3.13426 -0.00006 0.00177 -0.00383 -0.00206 -3.13632 D31 -3.12955 0.00018 0.00139 0.00084 0.00222 -3.12733 D32 0.00093 -0.00003 0.00236 -0.00421 -0.00185 -0.00092 D33 1.48258 -0.00125 -0.01901 0.00434 -0.01459 1.46799 D34 -1.98285 0.00066 -0.00120 0.01595 0.01479 -1.96806 D35 2.67804 -0.00008 -0.01566 0.04185 0.02624 2.70427 D36 0.13528 -0.00095 0.01221 -0.06237 -0.05013 0.08514 D37 2.69472 -0.00047 -0.00045 -0.02374 -0.02422 2.67050 Item Value Threshold Converged? Maximum Force 0.008259 0.000450 NO RMS Force 0.001309 0.000300 NO Maximum Displacement 0.113438 0.001800 NO RMS Displacement 0.023413 0.001200 NO Predicted change in Energy=-2.605608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.282492 -0.728954 0.210769 2 6 0 -3.821684 -0.792284 0.229114 3 6 0 -3.082790 0.458244 0.097498 4 6 0 -3.717887 1.648455 -0.021161 5 6 0 -5.165417 1.709653 -0.057272 6 6 0 -5.904946 0.579147 0.040959 7 6 0 -6.021683 -1.883440 0.134966 8 6 0 -3.185839 -2.002293 0.158680 9 1 0 -1.994006 0.393575 0.117069 10 1 0 -3.167987 2.585795 -0.095706 11 1 0 -5.629071 2.688614 -0.170964 12 1 0 -6.994652 0.607505 0.010619 13 16 0 -4.662953 -2.708162 -1.602611 14 8 0 -4.668305 -1.895144 -2.769965 15 8 0 -4.714684 -4.128405 -1.495638 16 1 0 -2.132806 -2.073100 -0.080377 17 1 0 -3.565861 -2.922456 0.595843 18 1 0 -5.751212 -2.816969 0.621884 19 1 0 -7.072616 -1.862967 -0.135217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462295 0.000000 3 C 2.502190 1.458460 0.000000 4 C 2.855495 2.455731 1.354264 0.000000 5 C 2.456086 2.854351 2.434608 1.449273 0.000000 6 C 1.458565 2.501240 2.825310 2.435263 1.354473 7 C 1.372948 2.457535 3.757921 4.219731 3.698711 8 C 2.453581 1.368716 2.463454 3.693694 4.212352 9 H 3.476060 2.181564 1.090878 2.136726 3.438067 10 H 3.943681 3.456044 2.138004 1.089290 2.181474 11 H 3.456242 3.942507 3.395611 2.181054 1.089158 12 H 2.181209 3.474892 3.915673 3.438281 2.136689 13 S 2.754895 2.780925 3.925992 4.730143 4.707190 14 O 3.259142 3.305684 4.034183 4.584355 4.538765 15 O 3.845842 3.860301 5.122353 6.044815 6.029508 16 H 3.436862 2.142099 2.709578 4.045487 4.848349 17 H 2.811860 2.176596 3.451208 4.614871 4.943842 18 H 2.179110 2.824304 4.257050 4.948527 4.614620 19 H 2.147146 3.442043 4.621784 4.857705 4.050568 6 7 8 9 10 6 C 0.000000 7 C 2.467143 0.000000 8 C 3.751164 2.838433 0.000000 9 H 3.916080 4.626802 2.676262 0.000000 10 H 3.396507 5.307621 4.595169 2.495863 0.000000 11 H 2.137960 4.599067 5.299308 4.308581 2.464381 12 H 1.090497 2.677113 4.619527 5.006352 4.309095 13 S 3.879468 2.354886 2.404634 4.438621 5.703654 14 O 3.943690 3.204746 3.284227 4.552481 5.429680 15 O 5.093024 3.067080 3.097496 5.518262 7.030829 16 H 4.612828 3.899450 1.082146 2.478455 4.772540 17 H 4.247403 2.706108 1.087304 3.700813 5.565732 18 H 3.448871 1.087070 2.731189 4.967799 6.031404 19 H 2.712639 1.085301 3.900362 5.563085 5.919390 11 12 13 14 15 11 H 0.000000 12 H 2.495757 0.000000 13 S 5.666410 4.362681 0.000000 14 O 5.356185 4.405314 1.422583 0.000000 15 O 7.004471 5.467714 1.425204 2.571675 0.000000 16 H 5.908131 5.552610 3.020289 3.700583 3.590729 17 H 6.027349 4.955776 2.466320 3.687739 2.673649 18 H 5.563719 3.694158 2.478816 3.677920 2.697806 19 H 4.775143 2.476000 2.945179 3.567023 3.541581 16 17 18 19 16 H 0.000000 17 H 1.797867 0.000000 18 H 3.760236 2.188050 0.000000 19 H 4.944582 3.735545 1.797061 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 -0.643462 -0.685401 0.683134 2 6 0 -0.667189 0.774762 0.607832 3 6 0 -1.829794 1.407622 -0.004494 4 6 0 -2.868490 0.677918 -0.476376 5 6 0 -2.837258 -0.769842 -0.417996 6 6 0 -1.775233 -1.414339 0.121748 7 6 0 0.501788 -1.337323 1.068342 8 6 0 0.456062 1.496299 0.909618 9 1 0 -1.833199 2.497583 -0.049076 10 1 0 -3.748145 1.149686 -0.912490 11 1 0 -3.689051 -1.312459 -0.825772 12 1 0 -1.734049 -2.503040 0.168857 13 16 0 1.809243 -0.017434 -0.378704 14 8 0 1.456838 -0.149196 -1.750634 15 8 0 3.103214 0.045416 0.215348 16 1 0 0.550643 2.536881 0.628045 17 1 0 1.184040 1.212330 1.665687 18 1 0 1.190792 -0.969927 1.824657 19 1 0 0.632122 -2.400042 0.890801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9899027 0.7007953 0.6546941 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 337.5568036034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\1st trans min to min\done pm6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008289 -0.002585 0.000722 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.406358255077E-02 A.U. after 16 cycles NFock= 15 Conv=0.83D-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 -0.000898304 -0.000016748 0.000000815 2 6 -0.000880238 0.000756272 -0.000155111 3 6 0.000772922 0.001076527 0.000129909 4 6 -0.000015902 -0.000642936 0.000019687 5 6 -0.000021615 -0.000637835 0.000094064 6 6 -0.000336191 0.000278263 -0.000174345 7 6 -0.000977172 0.001284828 0.001683086 8 6 0.000098295 -0.001395627 0.001706653 9 1 -0.000381062 0.000170426 -0.000013253 10 1 0.000025365 0.000027390 -0.000166652 11 1 -0.000097050 0.000127988 0.000158867 12 1 0.000202376 0.000190584 0.000015471 13 16 0.000221621 -0.001989112 -0.002948686 14 8 0.000182863 0.000557660 -0.000125176 15 8 -0.000113746 -0.000625896 -0.000399651 16 1 0.000788754 -0.000258388 -0.000062292 17 1 0.000756543 0.000568871 0.000129624 18 1 0.000280993 0.000349591 -0.000321717 19 1 0.000391549 0.000178142 0.000428706 ------------------------------------------------------------------- Cartesian Forces: Max 0.002948686 RMS 0.000743946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002577953 RMS 0.000564125 Search for a local minimum. Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -2.69D-04 DEPred=-2.61D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 3.1299D+00 3.2032D-01 Trust test= 1.03D+00 RLast= 1.07D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 0 0 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00714 0.01240 0.01364 0.01592 0.01717 Eigenvalues --- 0.01924 0.02039 0.02088 0.02124 0.02142 Eigenvalues --- 0.02154 0.02193 0.02740 0.03829 0.04617 Eigenvalues --- 0.08499 0.10982 0.11505 0.14630 0.15847 Eigenvalues --- 0.15981 0.16000 0.16006 0.16125 0.16539 Eigenvalues --- 0.19922 0.21740 0.21995 0.23814 0.25199 Eigenvalues --- 0.26379 0.33543 0.33655 0.33795 0.33834 Eigenvalues --- 0.35204 0.36614 0.37148 0.37281 0.38439 Eigenvalues --- 0.40037 0.40340 0.41745 0.44177 0.46431 Eigenvalues --- 0.46638 0.51154 0.54999 0.700181000.00000 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 --- 1000.00000 RFO step: Lambda=-8.45523442D-05 EMin= 7.14406026D-03 Quartic linear search produced a step of 0.04451. Iteration 1 RMS(Cart)= 0.00804835 RMS(Int)= 0.00005466 Iteration 2 RMS(Cart)= 0.00006724 RMS(Int)= 0.00000944 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000944 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76334 -0.00003 -0.00008 0.00071 0.00063 2.76397 R2 2.75629 -0.00002 -0.00015 -0.00093 -0.00109 2.75520 R3 2.59450 -0.00140 -0.00021 -0.00096 -0.00117 2.59333 R4 2.75609 0.00080 0.00004 0.00142 0.00146 2.75755 R5 2.58650 0.00218 0.00044 0.00456 0.00500 2.59150 R6 2.55919 -0.00044 0.00007 -0.00076 -0.00069 2.55849 R7 2.06146 -0.00039 0.00000 -0.00103 -0.00103 2.06043 R8 2.73873 0.00003 -0.00006 -0.00053 -0.00059 2.73814 R9 2.05846 0.00005 -0.00002 -0.00004 -0.00005 2.05841 R10 2.55958 -0.00056 0.00003 -0.00083 -0.00080 2.55879 R11 2.05821 0.00014 0.00000 0.00029 0.00029 2.05850 R12 2.06074 -0.00020 -0.00001 -0.00062 -0.00063 2.06011 R13 4.45009 0.00258 0.00000 0.00000 0.00000 4.45009 R14 2.05426 -0.00037 -0.00017 -0.00193 -0.00209 2.05217 R15 2.05092 -0.00048 -0.00001 -0.00075 -0.00076 2.05016 R16 4.54410 0.00165 0.00000 0.00000 0.00000 4.54410 R17 2.04496 0.00080 0.00008 0.00261 0.00269 2.04765 R18 2.05471 -0.00021 -0.00021 -0.00296 -0.00317 2.05153 R19 2.68829 0.00042 0.00009 0.00169 0.00178 2.69008 R20 2.69325 0.00060 0.00010 0.00170 0.00179 2.69504 R21 4.66067 0.00035 0.00084 -0.00099 -0.00015 4.66052 A1 2.05627 0.00054 0.00015 0.00202 0.00217 2.05844 A2 2.09685 -0.00100 -0.00016 -0.00228 -0.00244 2.09441 A3 2.11524 0.00047 -0.00002 0.00104 0.00102 2.11626 A4 2.05765 -0.00042 -0.00002 -0.00066 -0.00069 2.05696 A5 2.09639 0.00017 0.00003 0.00095 0.00098 2.09737 A6 2.11532 0.00028 -0.00005 0.00035 0.00030 2.11562 A7 2.12220 -0.00025 -0.00010 -0.00164 -0.00174 2.12045 A8 2.04115 0.00028 0.00009 0.00173 0.00182 2.04297 A9 2.11968 -0.00003 0.00001 -0.00007 -0.00006 2.11962 A10 2.10330 0.00031 0.00003 0.00141 0.00144 2.10474 A11 2.12412 -0.00015 0.00001 -0.00042 -0.00040 2.12372 A12 2.05576 -0.00016 -0.00005 -0.00098 -0.00103 2.05473 A13 2.10398 0.00019 0.00006 0.00112 0.00117 2.10515 A14 2.05527 -0.00006 -0.00004 -0.00061 -0.00065 2.05462 A15 2.12391 -0.00013 -0.00001 -0.00050 -0.00051 2.12340 A16 2.12232 -0.00037 -0.00012 -0.00209 -0.00221 2.12010 A17 2.04093 0.00038 0.00004 0.00175 0.00179 2.04272 A18 2.11984 -0.00001 0.00008 0.00031 0.00039 2.12023 A19 2.16932 -0.00027 0.00026 -0.00149 -0.00126 2.16807 A20 2.11675 -0.00005 0.00034 -0.00090 -0.00059 2.11616 A21 1.94834 0.00028 0.00015 -0.00104 -0.00092 1.94742 A22 2.11914 -0.00030 0.00018 0.00050 0.00066 2.11980 A23 2.17134 0.00091 0.00015 0.00385 0.00398 2.17532 A24 1.95363 -0.00065 0.00005 -0.00324 -0.00321 1.95042 A25 2.25360 -0.00015 -0.00001 -0.00027 -0.00026 2.25334 A26 2.46994 -0.00098 0.00049 -0.01077 -0.01030 2.45964 A27 1.43302 0.00113 0.00017 0.01195 0.01212 1.44513 A28 1.29069 0.00068 -0.00036 0.00069 0.00033 1.29103 D1 0.01638 -0.00007 -0.00032 -0.00509 -0.00541 0.01097 D2 -2.94942 -0.00030 -0.00002 -0.00916 -0.00919 -2.95861 D3 2.97603 0.00004 -0.00048 -0.00019 -0.00068 2.97535 D4 0.01023 -0.00019 -0.00019 -0.00427 -0.00446 0.00577 D5 -0.03396 0.00004 0.00014 0.00361 0.00375 -0.03022 D6 3.12216 0.00005 0.00031 0.00587 0.00619 3.12835 D7 -2.99159 0.00010 0.00032 -0.00098 -0.00067 -2.99226 D8 0.16453 0.00010 0.00049 0.00128 0.00177 0.16630 D9 0.63717 -0.00028 -0.00042 -0.00761 -0.00803 0.62914 D10 -2.86292 -0.00039 0.00209 -0.02000 -0.01790 -2.88082 D11 -2.69262 -0.00017 -0.00057 -0.00246 -0.00304 -2.69565 D12 0.09048 -0.00027 0.00194 -0.01484 -0.01291 0.07757 D13 0.01469 -0.00001 0.00029 0.00131 0.00159 0.01628 D14 3.13752 -0.00002 0.00052 0.00236 0.00288 3.14041 D15 2.97848 0.00021 -0.00001 0.00550 0.00549 2.98397 D16 -0.18187 0.00020 0.00023 0.00655 0.00677 -0.17509 D17 2.86742 0.00026 -0.00070 0.00274 0.00204 2.86947 D18 -0.59511 -0.00004 0.00071 0.00656 0.00727 -0.58784 D19 -0.09247 0.00009 -0.00039 -0.00137 -0.00177 -0.09424 D20 2.72818 -0.00020 0.00101 0.00245 0.00346 2.73165 D21 -0.02948 0.00010 -0.00006 0.00415 0.00408 -0.02540 D22 3.11573 0.00006 0.00010 0.00240 0.00250 3.11823 D23 3.13171 0.00012 -0.00030 0.00303 0.00272 3.13443 D24 -0.00627 0.00007 -0.00014 0.00128 0.00113 -0.00513 D25 0.01196 -0.00013 -0.00014 -0.00582 -0.00595 0.00600 D26 -3.12368 -0.00013 -0.00015 -0.00680 -0.00694 -3.13062 D27 -3.13312 -0.00008 -0.00029 -0.00413 -0.00442 -3.13754 D28 0.01444 -0.00008 -0.00030 -0.00511 -0.00541 0.00902 D29 0.02046 0.00005 0.00009 0.00179 0.00188 0.02234 D30 -3.13632 0.00005 -0.00009 -0.00057 -0.00066 -3.13698 D31 -3.12733 0.00005 0.00010 0.00281 0.00290 -3.12443 D32 -0.00092 0.00005 -0.00008 0.00045 0.00037 -0.00056 D33 1.46799 0.00063 -0.00065 -0.00460 -0.00525 1.46274 D34 -1.96806 0.00038 0.00066 -0.00062 0.00003 -1.96803 D35 2.70427 -0.00025 0.00117 -0.00156 -0.00036 2.70392 D36 0.08514 -0.00046 -0.00223 -0.01178 -0.01399 0.07116 D37 2.67050 -0.00011 -0.00108 -0.00558 -0.00668 2.66381 Item Value Threshold Converged? Maximum Force 0.002091 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.033946 0.001800 NO RMS Displacement 0.008051 0.001200 NO Predicted change in Energy=-4.281414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.284556 -0.727410 0.207237 2 6 0 -3.823533 -0.792854 0.227617 3 6 0 -3.083105 0.457408 0.093565 4 6 0 -3.719026 1.646572 -0.026964 5 6 0 -5.166309 1.709064 -0.057787 6 6 0 -5.907544 0.580174 0.040365 7 6 0 -6.022178 -1.882244 0.132663 8 6 0 -3.187040 -2.005970 0.165537 9 1 0 -1.994789 0.393621 0.111597 10 1 0 -3.169501 2.583762 -0.105646 11 1 0 -5.628968 2.689210 -0.166695 12 1 0 -6.996981 0.610420 0.014500 13 16 0 -4.659524 -2.710401 -1.600201 14 8 0 -4.661276 -1.880602 -2.756861 15 8 0 -4.710145 -4.133023 -1.513602 16 1 0 -2.131997 -2.079555 -0.070245 17 1 0 -3.567136 -2.925183 0.600456 18 1 0 -5.746964 -2.814990 0.615937 19 1 0 -7.076317 -1.861185 -0.122982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462630 0.000000 3 C 2.502619 1.459232 0.000000 4 C 2.853336 2.454900 1.353897 0.000000 5 C 2.453696 2.853786 2.435014 1.448959 0.000000 6 C 1.457989 2.502672 2.827606 2.435436 1.354052 7 C 1.372330 2.455570 3.756814 4.216934 3.696793 8 C 2.456834 1.371361 2.466620 3.696097 4.215313 9 H 3.476842 2.183000 1.090333 2.135903 3.437677 10 H 3.941473 3.455481 2.137412 1.089262 2.180511 11 H 3.454234 3.942060 3.395599 2.180480 1.089311 12 H 2.181590 3.476402 3.917665 3.438069 2.136260 13 S 2.754950 2.777911 3.922876 4.726820 4.708242 14 O 3.241019 3.285135 4.010217 4.558632 4.519486 15 O 3.858683 3.869710 5.128577 6.049473 6.038002 16 H 3.441500 2.146070 2.714336 4.050254 4.853951 17 H 2.816801 2.179812 3.454439 4.617107 4.946402 18 H 2.176890 2.817697 4.251777 4.942812 4.610654 19 H 2.145903 3.441636 4.622609 4.856438 4.049576 6 7 8 9 10 6 C 0.000000 7 C 2.466812 0.000000 8 C 3.755656 2.838027 0.000000 9 H 3.917847 4.625999 2.680002 0.000000 10 H 3.395962 5.304692 4.597770 2.494767 0.000000 11 H 2.137408 4.598088 5.302651 4.307486 2.462483 12 H 1.090165 2.679099 4.624280 5.007830 4.307914 13 S 3.882897 2.354886 2.404634 4.434639 5.699300 14 O 3.928494 3.193964 3.275591 4.528829 5.402303 15 O 5.105174 3.081822 3.108650 5.523127 7.033571 16 H 4.619647 3.900463 1.083570 2.483645 4.777467 17 H 4.251910 2.708097 1.085624 3.704824 5.568228 18 H 3.447348 1.085961 2.722239 4.962697 6.025821 19 H 2.711632 1.084900 3.902651 5.564271 5.917860 11 12 13 14 15 11 H 0.000000 12 H 2.495128 0.000000 13 S 5.670146 4.370219 0.000000 14 O 5.341213 4.397857 1.423528 0.000000 15 O 7.014360 5.483153 1.426154 2.573224 0.000000 16 H 5.914324 5.559786 3.021113 3.695232 3.598174 17 H 6.030015 4.960612 2.466239 3.682372 2.689718 18 H 5.560814 3.695632 2.470775 3.664364 2.710561 19 H 4.775231 2.476697 2.957065 3.573530 3.562841 16 17 18 19 16 H 0.000000 17 H 1.795703 0.000000 18 H 3.752292 2.182667 0.000000 19 H 4.949421 3.737621 1.795250 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 -0.644456 -0.689086 0.678847 2 6 0 -0.663887 0.771799 0.610115 3 6 0 -1.824628 1.410188 -0.001848 4 6 0 -2.863582 0.683118 -0.476167 5 6 0 -2.838440 -0.764424 -0.417228 6 6 0 -1.778743 -1.414445 0.119400 7 6 0 0.499542 -1.342817 1.062506 8 6 0 0.461102 1.491457 0.921758 9 1 0 -1.826022 2.499658 -0.045200 10 1 0 -3.740990 1.157340 -0.914074 11 1 0 -3.694541 -1.302974 -0.821770 12 1 0 -1.743170 -2.502986 0.167059 13 16 0 1.809985 -0.017394 -0.376759 14 8 0 1.436563 -0.141786 -1.744792 15 8 0 3.113843 0.041306 0.198064 16 1 0 0.559017 2.534972 0.646781 17 1 0 1.188991 1.203646 1.674037 18 1 0 1.190241 -0.974451 1.815202 19 1 0 0.622022 -2.407788 0.895639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9925771 0.7013222 0.6547592 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 337.5850819865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\1st trans min to min\done pm6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001862 -0.000792 0.000755 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.402286245355E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-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 -0.000017703 -0.000414193 0.000112001 2 6 0.000866912 -0.001204688 -0.000083144 3 6 0.000284148 -0.000001048 0.000051524 4 6 0.000102088 -0.000156731 0.000140879 5 6 -0.000161179 0.000024083 -0.000049121 6 6 -0.000221952 0.000256617 0.000035026 7 6 -0.001449601 0.001132889 0.002393571 8 6 -0.000473341 0.001565909 0.000908710 9 1 -0.000188965 -0.000003925 -0.000016066 10 1 0.000097834 0.000103066 -0.000153265 11 1 -0.000086726 0.000130906 0.000066136 12 1 0.000066764 0.000092513 -0.000069373 13 16 0.000195206 -0.002183304 -0.003888058 14 8 0.000216624 -0.000096045 0.000273165 15 8 -0.000106487 0.000522348 -0.000302405 16 1 0.000055181 0.000148938 0.000123979 17 1 0.000323693 0.000300974 0.000616932 18 1 0.000186285 -0.000238539 0.000076009 19 1 0.000311219 0.000020229 -0.000236501 ------------------------------------------------------------------- Cartesian Forces: Max 0.003888058 RMS 0.000802578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002523798 RMS 0.000455549 Search for a local minimum. Step number 14 out of a maximum of 96 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 9 10 11 12 13 14 DE= -4.07D-05 DEPred=-4.28D-05 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 3.1299D+00 1.2484D-01 Trust test= 9.51D-01 RLast= 4.16D-02 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00707 0.01233 0.01315 0.01671 0.01709 Eigenvalues --- 0.02016 0.02042 0.02068 0.02119 0.02132 Eigenvalues --- 0.02191 0.02322 0.02688 0.03786 0.04851 Eigenvalues --- 0.07115 0.10641 0.11411 0.13964 0.15771 Eigenvalues --- 0.15996 0.16001 0.16014 0.16126 0.16558 Eigenvalues --- 0.19346 0.21477 0.21996 0.23954 0.25143 Eigenvalues --- 0.26629 0.33573 0.33637 0.33719 0.33801 Eigenvalues --- 0.35131 0.36595 0.37091 0.37328 0.38849 Eigenvalues --- 0.40067 0.41162 0.41753 0.44365 0.46495 Eigenvalues --- 0.46697 0.50931 0.68116 0.737541000.00000 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 --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.46189550D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95357 0.04643 Iteration 1 RMS(Cart)= 0.00536345 RMS(Int)= 0.00002075 Iteration 2 RMS(Cart)= 0.00002524 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76397 -0.00039 -0.00003 -0.00065 -0.00068 2.76329 R2 2.75520 0.00044 0.00005 -0.00048 -0.00043 2.75477 R3 2.59333 -0.00032 0.00005 -0.00062 -0.00057 2.59276 R4 2.75755 0.00000 -0.00007 0.00031 0.00025 2.75780 R5 2.59150 -0.00158 -0.00023 -0.00124 -0.00147 2.59002 R6 2.55849 0.00006 0.00003 0.00004 0.00007 2.55857 R7 2.06043 -0.00019 0.00005 -0.00094 -0.00090 2.05953 R8 2.73814 0.00030 0.00003 -0.00029 -0.00026 2.73787 R9 2.05841 0.00015 0.00000 0.00031 0.00031 2.05872 R10 2.55879 0.00010 0.00004 0.00019 0.00023 2.55902 R11 2.05850 0.00015 -0.00001 0.00050 0.00048 2.05898 R12 2.06011 -0.00006 0.00003 -0.00049 -0.00046 2.05966 R13 4.45009 0.00252 0.00000 0.00000 0.00000 4.45009 R14 2.05217 0.00029 0.00010 -0.00093 -0.00083 2.05133 R15 2.05016 -0.00025 0.00004 -0.00088 -0.00084 2.04932 R16 4.54410 0.00148 0.00000 0.00000 0.00000 4.54410 R17 2.04765 0.00002 -0.00012 0.00152 0.00139 2.04904 R18 2.05153 -0.00006 0.00015 -0.00285 -0.00271 2.04882 R19 2.69008 -0.00028 -0.00008 0.00077 0.00068 2.69076 R20 2.69504 -0.00054 -0.00008 0.00025 0.00016 2.69520 R21 4.66052 0.00094 0.00001 0.00509 0.00510 4.66562 A1 2.05844 0.00004 -0.00010 0.00117 0.00106 2.05950 A2 2.09441 -0.00066 0.00011 -0.00346 -0.00335 2.09106 A3 2.11626 0.00063 -0.00005 0.00220 0.00215 2.11841 A4 2.05696 0.00017 0.00003 0.00044 0.00047 2.05743 A5 2.09737 -0.00033 -0.00005 -0.00167 -0.00172 2.09565 A6 2.11562 0.00017 -0.00001 0.00078 0.00076 2.11638 A7 2.12045 -0.00007 0.00008 -0.00153 -0.00145 2.11900 A8 2.04297 0.00002 -0.00008 0.00111 0.00103 2.04400 A9 2.11962 0.00005 0.00000 0.00046 0.00046 2.12008 A10 2.10474 0.00004 -0.00007 0.00088 0.00081 2.10554 A11 2.12372 -0.00004 0.00002 -0.00024 -0.00022 2.12350 A12 2.05473 0.00001 0.00005 -0.00065 -0.00060 2.05413 A13 2.10515 -0.00006 -0.00005 0.00064 0.00058 2.10574 A14 2.05462 0.00006 0.00003 -0.00040 -0.00037 2.05425 A15 2.12340 0.00001 0.00002 -0.00024 -0.00022 2.12318 A16 2.12010 -0.00011 0.00010 -0.00158 -0.00147 2.11863 A17 2.04272 0.00016 -0.00008 0.00143 0.00135 2.04408 A18 2.12023 -0.00005 -0.00002 0.00013 0.00011 2.12034 A19 2.16807 -0.00005 0.00006 0.00095 0.00100 2.16906 A20 2.11616 0.00001 0.00003 0.00056 0.00058 2.11674 A21 1.94742 0.00012 0.00004 0.00048 0.00051 1.94793 A22 2.11980 -0.00030 -0.00003 -0.00102 -0.00106 2.11874 A23 2.17532 0.00000 -0.00018 0.00052 0.00033 2.17566 A24 1.95042 0.00023 0.00015 -0.00112 -0.00098 1.94944 A25 2.25334 -0.00017 0.00001 -0.00155 -0.00153 2.25181 A26 2.45964 -0.00056 0.00048 -0.00868 -0.00821 2.45143 A27 1.44513 0.00070 -0.00056 0.00925 0.00869 1.45382 A28 1.29103 0.00032 -0.00002 -0.00203 -0.00205 1.28898 D1 0.01097 0.00010 0.00025 -0.00340 -0.00315 0.00782 D2 -2.95861 -0.00002 0.00043 -0.00056 -0.00013 -2.95874 D3 2.97535 0.00021 0.00003 -0.00375 -0.00372 2.97163 D4 0.00577 0.00009 0.00021 -0.00091 -0.00071 0.00506 D5 -0.03022 -0.00006 -0.00017 0.00109 0.00091 -0.02930 D6 3.12835 -0.00005 -0.00029 0.00189 0.00160 3.12995 D7 -2.99226 -0.00004 0.00003 0.00205 0.00209 -2.99017 D8 0.16630 -0.00003 -0.00008 0.00286 0.00277 0.16908 D9 0.62914 -0.00009 0.00037 0.00325 0.00362 0.63276 D10 -2.88082 0.00022 0.00083 0.01021 0.01104 -2.86978 D11 -2.69565 -0.00004 0.00014 0.00275 0.00289 -2.69277 D12 0.07757 0.00027 0.00060 0.00971 0.01031 0.08788 D13 0.01628 -0.00008 -0.00007 0.00224 0.00217 0.01845 D14 3.14041 -0.00002 -0.00013 0.00460 0.00447 -3.13831 D15 2.98397 -0.00002 -0.00025 -0.00089 -0.00115 2.98282 D16 -0.17509 0.00005 -0.00031 0.00148 0.00116 -0.17393 D17 2.86947 0.00055 -0.00009 0.00314 0.00305 2.87251 D18 -0.58784 0.00031 -0.00034 -0.00369 -0.00402 -0.59186 D19 -0.09424 0.00043 0.00008 0.00613 0.00621 -0.08803 D20 2.73165 0.00019 -0.00016 -0.00070 -0.00086 2.73078 D21 -0.02540 0.00003 -0.00019 0.00133 0.00113 -0.02426 D22 3.11823 0.00010 -0.00012 0.00385 0.00373 3.12196 D23 3.13443 -0.00003 -0.00013 -0.00115 -0.00128 3.13315 D24 -0.00513 0.00003 -0.00005 0.00137 0.00132 -0.00381 D25 0.00600 0.00001 0.00028 -0.00380 -0.00353 0.00248 D26 -3.13062 -0.00002 0.00032 -0.00388 -0.00355 -3.13417 D27 -3.13754 -0.00006 0.00021 -0.00623 -0.00602 3.13962 D28 0.00902 -0.00008 0.00025 -0.00630 -0.00605 0.00297 D29 0.02234 0.00001 -0.00009 0.00251 0.00242 0.02476 D30 -3.13698 0.00000 0.00003 0.00168 0.00171 -3.13527 D31 -3.12443 0.00003 -0.00013 0.00258 0.00245 -3.12198 D32 -0.00056 0.00002 -0.00002 0.00176 0.00174 0.00119 D33 1.46274 0.00107 0.00024 0.00535 0.00559 1.46833 D34 -1.96803 0.00077 0.00000 -0.00092 -0.00092 -1.96895 D35 2.70392 -0.00015 0.00002 -0.00375 -0.00373 2.70019 D36 0.07116 0.00000 0.00065 -0.00661 -0.00596 0.06520 D37 2.66381 0.00014 0.00031 -0.00575 -0.00544 2.65837 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.021770 0.001800 NO RMS Displacement 0.005365 0.001200 NO Predicted change in Energy=-1.769307D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.285345 -0.726047 0.209734 2 6 0 -3.824720 -0.792329 0.229985 3 6 0 -3.082875 0.456803 0.091871 4 6 0 -3.719249 1.645664 -0.029688 5 6 0 -5.166434 1.709181 -0.056181 6 6 0 -5.908887 0.581038 0.043016 7 6 0 -6.019601 -1.882622 0.134485 8 6 0 -3.191395 -2.006224 0.167940 9 1 0 -1.994999 0.392520 0.105472 10 1 0 -3.169705 2.582463 -0.114911 11 1 0 -5.628477 2.690153 -0.162784 12 1 0 -6.998089 0.612408 0.018764 13 16 0 -4.660190 -2.712132 -1.600279 14 8 0 -4.654985 -1.874874 -2.751989 15 8 0 -4.710315 -4.135509 -1.525122 16 1 0 -2.135168 -2.080985 -0.065548 17 1 0 -3.571008 -2.922741 0.605390 18 1 0 -5.744531 -2.814066 0.619357 19 1 0 -7.070916 -1.865886 -0.131022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462269 0.000000 3 C 2.502778 1.459363 0.000000 4 C 2.852191 2.454051 1.353935 0.000000 5 C 2.452587 2.853005 2.435485 1.448820 0.000000 6 C 1.457761 2.502967 2.829163 2.435822 1.354173 7 C 1.372028 2.452623 3.754875 4.215137 3.696660 8 C 2.454634 1.370581 2.466590 3.695129 4.213697 9 H 3.476843 2.183403 1.089858 2.135808 3.437692 10 H 3.940503 3.455028 2.137458 1.089428 2.180137 11 H 3.453539 3.941508 3.395996 2.180326 1.089566 12 H 2.182068 3.476804 3.918986 3.438132 2.136232 13 S 2.758895 2.780921 3.923448 4.726787 4.710470 14 O 3.238667 3.279240 3.999473 4.547605 4.513802 15 O 3.868439 3.878341 5.133473 6.053139 6.043693 16 H 3.440241 2.145358 2.713539 4.049508 4.853248 17 H 2.814421 2.178062 3.453012 4.614718 4.943456 18 H 2.176802 2.815085 4.249851 4.940873 4.609806 19 H 2.145603 3.438116 4.620501 4.855401 4.051389 6 7 8 9 10 6 C 0.000000 7 C 2.467842 0.000000 8 C 3.754236 2.831103 0.000000 9 H 3.918923 4.623260 2.681275 0.000000 10 H 3.396139 5.302932 4.597447 2.494865 0.000000 11 H 2.137604 4.599089 5.301387 4.307347 2.461594 12 H 1.089923 2.682537 4.622813 5.008670 4.307610 13 S 3.886468 2.354886 2.404634 4.433023 5.697420 14 O 3.926299 3.192799 3.268842 4.514607 5.387772 15 O 5.112870 3.089340 3.115674 5.525832 7.035148 16 H 4.619427 3.894634 1.084307 2.483369 4.777075 17 H 4.249519 2.701704 1.084191 3.704682 5.566610 18 H 3.447595 1.085519 2.715674 4.960369 6.024235 19 H 2.714412 1.084453 3.893553 5.560688 5.916714 11 12 13 14 15 11 H 0.000000 12 H 2.495159 0.000000 13 S 5.673505 4.374887 0.000000 14 O 5.337710 4.399293 1.423890 0.000000 15 O 7.020587 5.491831 1.426241 2.572690 0.000000 16 H 5.914086 5.559629 3.021503 3.689027 3.603166 17 H 6.027259 4.958457 2.468938 3.680356 2.703314 18 H 5.560723 3.697681 2.472442 3.665401 2.722976 19 H 4.779030 2.483884 2.947278 3.564586 3.559093 16 17 18 19 16 H 0.000000 17 H 1.794532 0.000000 18 H 3.746198 2.176283 0.000000 19 H 4.940867 3.729424 1.794830 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 -0.647160 -0.692259 0.677863 2 6 0 -0.665009 0.768550 0.615040 3 6 0 -1.822803 1.411183 0.001627 4 6 0 -2.861263 0.685999 -0.476755 5 6 0 -2.839319 -0.761534 -0.419782 6 6 0 -1.781144 -1.415380 0.115507 7 6 0 0.498073 -1.344598 1.059120 8 6 0 0.461085 1.483337 0.930452 9 1 0 -1.821620 2.500191 -0.041404 10 1 0 -3.735627 1.162079 -0.919123 11 1 0 -3.697135 -1.297411 -0.824925 12 1 0 -1.747743 -2.503882 0.160022 13 16 0 1.811795 -0.017417 -0.375527 14 8 0 1.429781 -0.129627 -1.742617 15 8 0 3.120136 0.038378 0.189533 16 1 0 0.559851 2.529252 0.662066 17 1 0 1.185117 1.192646 1.683278 18 1 0 1.186894 -0.979673 1.814571 19 1 0 0.627445 -2.406335 0.880192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947157 0.7008580 0.6546109 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 337.5957087166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\1st trans min to min\done pm6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002126 -0.000135 0.000228 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400471479855E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035482 -0.000306520 0.000106767 2 6 0.000736044 -0.000367686 -0.000182138 3 6 -0.000156366 -0.000008462 -0.000023071 4 6 0.000258025 -0.000011876 0.000023246 5 6 -0.000357088 0.000147445 -0.000048719 6 6 0.000047863 0.000342297 0.000043146 7 6 -0.002031064 0.000716124 0.001586783 8 6 0.000957716 0.001199348 0.000849175 9 1 -0.000011696 -0.000044391 0.000058930 10 1 0.000090487 0.000062207 -0.000030581 11 1 -0.000048046 0.000020313 0.000027942 12 1 -0.000003754 0.000018544 -0.000050405 13 16 0.000448394 -0.001827761 -0.003766307 14 8 0.000146931 -0.000287315 0.000439495 15 8 -0.000136395 0.000744034 -0.000164084 16 1 -0.000230143 0.000110039 0.000027139 17 1 0.000030202 -0.000322721 0.000748719 18 1 0.000291542 -0.000343863 0.000225111 19 1 -0.000068135 0.000160242 0.000128852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003766307 RMS 0.000738600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002529299 RMS 0.000375936 Search for a local minimum. Step number 15 out of a maximum of 96 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 9 10 11 12 13 14 15 DE= -1.81D-05 DEPred=-1.77D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 3.1299D+00 8.7551D-02 Trust test= 1.03D+00 RLast= 2.92D-02 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00671 0.01256 0.01268 0.01656 0.01719 Eigenvalues --- 0.01936 0.02041 0.02076 0.02130 0.02139 Eigenvalues --- 0.02191 0.02569 0.02884 0.04110 0.04784 Eigenvalues --- 0.05259 0.10289 0.11324 0.13536 0.15766 Eigenvalues --- 0.15999 0.16002 0.16037 0.16169 0.16648 Eigenvalues --- 0.20352 0.21955 0.22129 0.23887 0.25851 Eigenvalues --- 0.26340 0.33525 0.33662 0.33777 0.33799 Eigenvalues --- 0.35830 0.36538 0.37246 0.37510 0.39103 Eigenvalues --- 0.40162 0.41756 0.43925 0.44276 0.46528 Eigenvalues --- 0.46835 0.50249 0.66495 0.777531000.00000 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 --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-6.85548408D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03525 0.05005 -0.08530 Iteration 1 RMS(Cart)= 0.00468882 RMS(Int)= 0.00001478 Iteration 2 RMS(Cart)= 0.00001703 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76329 0.00035 0.00003 0.00014 0.00017 2.76345 R2 2.75477 0.00046 -0.00011 0.00040 0.00030 2.75507 R3 2.59276 0.00048 -0.00012 0.00045 0.00033 2.59309 R4 2.75780 -0.00003 0.00013 -0.00001 0.00013 2.75792 R5 2.59002 -0.00056 0.00037 -0.00041 -0.00004 2.58998 R6 2.55857 0.00006 -0.00006 0.00043 0.00037 2.55894 R7 2.05953 -0.00001 -0.00012 -0.00028 -0.00040 2.05913 R8 2.73787 0.00031 -0.00006 0.00026 0.00020 2.73808 R9 2.05872 0.00010 0.00001 0.00037 0.00037 2.05909 R10 2.55902 0.00005 -0.00006 0.00037 0.00031 2.55933 R11 2.05898 0.00004 0.00004 0.00027 0.00032 2.05930 R12 2.05966 0.00001 -0.00007 -0.00013 -0.00020 2.05946 R13 4.45009 0.00253 0.00000 0.00000 0.00000 4.45009 R14 2.05133 0.00047 -0.00021 0.00045 0.00024 2.05158 R15 2.04932 0.00004 -0.00009 -0.00021 -0.00030 2.04902 R16 4.54410 0.00106 0.00000 0.00000 0.00000 4.54410 R17 2.04904 -0.00024 0.00028 -0.00005 0.00023 2.04927 R18 2.04882 0.00049 -0.00037 0.00002 -0.00035 2.04848 R19 2.69076 -0.00052 0.00018 -0.00027 -0.00009 2.69067 R20 2.69520 -0.00075 0.00016 -0.00069 -0.00053 2.69467 R21 4.66562 0.00090 0.00017 0.00835 0.00851 4.67413 A1 2.05950 -0.00022 0.00022 -0.00007 0.00015 2.05965 A2 2.09106 0.00024 -0.00033 -0.00067 -0.00099 2.09007 A3 2.11841 0.00000 0.00016 0.00076 0.00093 2.11934 A4 2.05743 0.00003 -0.00004 0.00017 0.00012 2.05756 A5 2.09565 -0.00005 0.00002 -0.00077 -0.00075 2.09490 A6 2.11638 0.00004 0.00005 0.00077 0.00083 2.11720 A7 2.11900 0.00016 -0.00020 -0.00006 -0.00026 2.11874 A8 2.04400 -0.00013 0.00019 -0.00012 0.00007 2.04407 A9 2.12008 -0.00003 0.00001 0.00018 0.00019 2.12027 A10 2.10554 -0.00004 0.00015 0.00006 0.00021 2.10576 A11 2.12350 -0.00003 -0.00004 -0.00016 -0.00020 2.12330 A12 2.05413 0.00006 -0.00011 0.00010 -0.00001 2.05412 A13 2.10574 -0.00010 0.00012 -0.00013 -0.00001 2.10573 A14 2.05425 0.00008 -0.00007 0.00021 0.00014 2.05440 A15 2.12318 0.00001 -0.00005 -0.00008 -0.00014 2.12305 A16 2.11863 0.00016 -0.00024 0.00006 -0.00019 2.11844 A17 2.04408 -0.00006 0.00020 0.00028 0.00049 2.04456 A18 2.12034 -0.00011 0.00004 -0.00033 -0.00029 2.12005 A19 2.16906 -0.00016 -0.00007 -0.00039 -0.00046 2.16860 A20 2.11674 -0.00010 -0.00003 -0.00079 -0.00082 2.11592 A21 1.94793 0.00021 -0.00006 0.00056 0.00050 1.94843 A22 2.11874 0.00000 0.00002 -0.00040 -0.00038 2.11836 A23 2.17566 -0.00031 0.00035 -0.00049 -0.00014 2.17552 A24 1.94944 0.00031 -0.00031 0.00091 0.00061 1.95005 A25 2.25181 -0.00007 -0.00008 -0.00083 -0.00090 2.25091 A26 2.45143 -0.00035 -0.00117 -0.00317 -0.00435 2.44709 A27 1.45382 0.00045 0.00134 0.00546 0.00680 1.46063 A28 1.28898 0.00008 -0.00004 -0.00372 -0.00377 1.28521 D1 0.00782 0.00003 -0.00057 -0.00292 -0.00350 0.00433 D2 -2.95874 -0.00009 -0.00079 -0.00405 -0.00484 -2.96358 D3 2.97163 0.00013 -0.00019 -0.00271 -0.00290 2.96873 D4 0.00506 0.00000 -0.00041 -0.00383 -0.00424 0.00082 D5 -0.02930 0.00001 0.00035 0.00198 0.00233 -0.02697 D6 3.12995 0.00001 0.00058 0.00104 0.00163 3.13157 D7 -2.99017 -0.00011 0.00002 0.00191 0.00193 -2.98824 D8 0.16908 -0.00012 0.00025 0.00097 0.00122 0.17030 D9 0.63276 -0.00006 -0.00056 -0.00052 -0.00107 0.63169 D10 -2.86978 -0.00020 -0.00114 -0.00259 -0.00373 -2.87350 D11 -2.69277 0.00002 -0.00016 -0.00039 -0.00054 -2.69331 D12 0.08788 -0.00013 -0.00074 -0.00246 -0.00320 0.08469 D13 0.01845 -0.00006 0.00021 0.00156 0.00177 0.02022 D14 -3.13831 -0.00007 0.00040 0.00126 0.00166 -3.13665 D15 2.98282 0.00006 0.00043 0.00254 0.00296 2.98578 D16 -0.17393 0.00005 0.00062 0.00223 0.00285 -0.17108 D17 2.87251 0.00024 0.00028 -0.00007 0.00021 2.87272 D18 -0.59186 0.00030 0.00048 0.00020 0.00068 -0.59118 D19 -0.08803 0.00011 0.00007 -0.00116 -0.00110 -0.08913 D20 2.73078 0.00017 0.00027 -0.00090 -0.00063 2.73015 D21 -0.02426 0.00004 0.00039 0.00087 0.00126 -0.02300 D22 3.12196 0.00002 0.00034 0.00157 0.00191 3.12387 D23 3.13315 0.00004 0.00019 0.00119 0.00138 3.13453 D24 -0.00381 0.00003 0.00014 0.00189 0.00203 -0.00178 D25 0.00248 0.00001 -0.00063 -0.00193 -0.00256 -0.00009 D26 -3.13417 -0.00003 -0.00072 -0.00227 -0.00299 -3.13716 D27 3.13962 0.00002 -0.00059 -0.00260 -0.00319 3.13643 D28 0.00297 -0.00001 -0.00068 -0.00295 -0.00362 -0.00065 D29 0.02476 -0.00004 0.00025 0.00044 0.00068 0.02544 D30 -3.13527 -0.00003 0.00000 0.00143 0.00143 -3.13384 D31 -3.12198 0.00000 0.00033 0.00080 0.00113 -3.12085 D32 0.00119 0.00001 0.00009 0.00178 0.00187 0.00306 D33 1.46833 0.00033 -0.00025 0.00109 0.00084 1.46917 D34 -1.96895 0.00035 -0.00003 0.00115 0.00112 -1.96783 D35 2.70019 -0.00003 -0.00016 0.00168 0.00154 2.70172 D36 0.06520 0.00010 -0.00140 -0.00060 -0.00199 0.06321 D37 2.65837 0.00029 -0.00076 0.00351 0.00274 2.66111 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.021194 0.001800 NO RMS Displacement 0.004692 0.001200 NO Predicted change in Energy=-8.026072D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.285738 -0.726539 0.209789 2 6 0 -3.825015 -0.792647 0.229911 3 6 0 -3.083121 0.456217 0.088961 4 6 0 -3.719866 1.645061 -0.033023 5 6 0 -5.167209 1.708920 -0.055583 6 6 0 -5.909728 0.580727 0.044819 7 6 0 -6.018785 -1.884033 0.133704 8 6 0 -3.192539 -2.007162 0.171922 9 1 0 -1.995444 0.391833 0.100904 10 1 0 -3.170221 2.581667 -0.122138 11 1 0 -5.629536 2.690196 -0.159846 12 1 0 -6.998847 0.612524 0.022166 13 16 0 -4.657143 -2.710124 -1.600941 14 8 0 -4.643769 -1.869139 -2.749803 15 8 0 -4.718201 -4.133101 -1.531899 16 1 0 -2.136249 -2.083039 -0.061478 17 1 0 -3.572988 -2.921786 0.612140 18 1 0 -5.741727 -2.815665 0.617369 19 1 0 -7.070764 -1.867097 -0.128486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462357 0.000000 3 C 2.503005 1.459430 0.000000 4 C 2.852262 2.454100 1.354132 0.000000 5 C 2.452740 2.853214 2.435895 1.448927 0.000000 6 C 1.457918 2.503287 2.829693 2.436055 1.354339 7 C 1.372202 2.452144 3.754584 4.215131 3.697340 8 C 2.454161 1.370560 2.467203 3.695782 4.214303 9 H 3.476873 2.183338 1.089646 2.135918 3.437921 10 H 3.940788 3.455240 2.137682 1.089624 2.180384 11 H 3.453825 3.941877 3.396586 2.180649 1.089733 12 H 2.182438 3.477193 3.919414 3.438153 2.136124 13 S 2.758348 2.778700 3.919060 4.722763 4.709167 14 O 3.236795 3.272292 3.987667 4.536970 4.509470 15 O 3.867847 3.880772 5.134445 6.052310 6.042378 16 H 3.439906 2.145215 2.714226 4.050602 4.854453 17 H 2.813273 2.177808 3.453200 4.614530 4.942755 18 H 2.176808 2.813630 4.248838 4.940547 4.610294 19 H 2.145139 3.437700 4.620213 4.855191 4.051757 6 7 8 9 10 6 C 0.000000 7 C 2.468772 0.000000 8 C 3.754522 2.829185 0.000000 9 H 3.919241 4.622545 2.682025 0.000000 10 H 3.396547 5.303041 4.598295 2.495039 0.000000 11 H 2.137815 4.600136 5.302281 4.307794 2.461997 12 H 1.089818 2.684354 4.623111 5.008887 4.307751 13 S 3.886798 2.354886 2.404634 4.427534 5.692174 14 O 3.926119 3.194605 3.265211 4.500240 5.374536 15 O 5.111355 3.086108 3.122542 5.527611 7.033617 16 H 4.620183 3.892529 1.084427 2.484188 4.778312 17 H 4.248506 2.699584 1.084007 3.705412 5.566810 18 H 3.448408 1.085648 2.711173 4.958772 6.024177 19 H 2.714752 1.084292 3.892363 5.560059 5.916567 11 12 13 14 15 11 H 0.000000 12 H 2.494967 0.000000 13 S 5.673249 4.376991 0.000000 14 O 5.335462 4.403278 1.423840 0.000000 15 O 7.019291 5.489757 1.425959 2.571839 0.000000 16 H 5.915784 5.560388 3.019617 3.682459 3.609898 17 H 6.026581 4.957411 2.473443 3.682024 2.715824 18 H 5.561578 3.699608 2.471510 3.665961 2.720771 19 H 4.779857 2.485234 2.950320 3.572340 3.555123 16 17 18 19 16 H 0.000000 17 H 1.794847 0.000000 18 H 3.741263 2.171340 0.000000 19 H 4.939692 3.727644 1.795110 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 -0.646466 -0.696835 0.674796 2 6 0 -0.664006 0.764397 0.620213 3 6 0 -1.820303 1.410837 0.007818 4 6 0 -2.858734 0.688341 -0.475228 5 6 0 -2.838903 -0.759510 -0.423031 6 6 0 -1.781352 -1.416751 0.109749 7 6 0 0.499622 -1.350467 1.051872 8 6 0 0.461465 1.476401 0.943943 9 1 0 -1.818115 2.499809 -0.030433 10 1 0 -3.731373 1.167160 -0.918527 11 1 0 -3.697914 -1.292990 -0.829255 12 1 0 -1.749236 -2.505377 0.149331 13 16 0 1.810549 -0.013421 -0.376158 14 8 0 1.423777 -0.109623 -1.743078 15 8 0 3.121142 0.027533 0.184225 16 1 0 0.561579 2.523961 0.682072 17 1 0 1.182628 1.180317 1.697155 18 1 0 1.188960 -0.988168 1.808300 19 1 0 0.627395 -2.411719 0.869916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9941608 0.7013082 0.6552706 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 337.6249419193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\1st trans min to min\done pm6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003386 -0.000260 0.000115 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399376420779E-02 A.U. after 15 cycles NFock= 14 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 0.000019017 -0.000277442 0.000087675 2 6 0.000642583 -0.000193369 0.000000198 3 6 -0.000433572 0.000071963 -0.000043376 4 6 0.000304310 -0.000107604 0.000011941 5 6 -0.000346929 0.000016548 -0.000024176 6 6 0.000260437 0.000336443 -0.000007420 7 6 -0.001971319 0.001051212 0.001800096 8 6 0.001190839 0.001260080 0.000620140 9 1 0.000072721 -0.000042088 0.000029241 10 1 0.000029866 -0.000024067 0.000034232 11 1 0.000007718 -0.000067423 -0.000004912 12 1 -0.000033071 -0.000026440 -0.000009990 13 16 0.000356506 -0.001727043 -0.003674546 14 8 0.000137578 -0.000178637 0.000338865 15 8 -0.000031794 0.000471855 -0.000077775 16 1 -0.000261737 0.000088538 0.000086270 17 1 -0.000038929 -0.000391275 0.000665626 18 1 0.000200809 -0.000317927 0.000180223 19 1 -0.000105032 0.000056676 -0.000012313 ------------------------------------------------------------------- Cartesian Forces: Max 0.003674546 RMS 0.000733332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002592912 RMS 0.000361029 Search for a local minimum. Step number 16 out of a maximum of 96 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 9 10 11 12 13 14 15 16 DE= -1.10D-05 DEPred=-8.03D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 3.1299D+00 5.6809D-02 Trust test= 1.36D+00 RLast= 1.89D-02 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00710 0.01149 0.01260 0.01652 0.01722 Eigenvalues --- 0.01884 0.02044 0.02082 0.02129 0.02148 Eigenvalues --- 0.02191 0.02661 0.02959 0.03314 0.04389 Eigenvalues --- 0.04972 0.10865 0.11379 0.13511 0.15823 Eigenvalues --- 0.15997 0.16001 0.16054 0.16174 0.16667 Eigenvalues --- 0.20245 0.21973 0.22502 0.23720 0.25676 Eigenvalues --- 0.27166 0.33481 0.33662 0.33800 0.33869 Eigenvalues --- 0.36187 0.36741 0.37264 0.38412 0.39069 Eigenvalues --- 0.40006 0.41758 0.42626 0.44938 0.46612 Eigenvalues --- 0.46872 0.53027 0.63149 0.696121000.00000 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 --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-4.64564858D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78412 -0.70339 -0.15724 0.07651 Iteration 1 RMS(Cart)= 0.00486650 RMS(Int)= 0.00002057 Iteration 2 RMS(Cart)= 0.00002172 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76345 0.00032 0.00003 0.00051 0.00053 2.76398 R2 2.75507 0.00021 0.00028 0.00036 0.00063 2.75570 R3 2.59309 0.00030 0.00030 0.00020 0.00050 2.59359 R4 2.75792 -0.00016 0.00001 -0.00005 -0.00005 2.75787 R5 2.58998 -0.00045 -0.00053 0.00013 -0.00041 2.58957 R6 2.55894 -0.00020 0.00035 -0.00079 -0.00044 2.55850 R7 2.05913 0.00008 -0.00031 0.00019 -0.00012 2.05901 R8 2.73808 0.00014 0.00018 0.00022 0.00040 2.73848 R9 2.05909 -0.00001 0.00032 -0.00013 0.00019 2.05928 R10 2.55933 -0.00016 0.00033 -0.00069 -0.00036 2.55897 R11 2.05930 -0.00006 0.00026 -0.00026 0.00001 2.05930 R12 2.05946 0.00003 -0.00014 0.00005 -0.00009 2.05936 R13 4.45009 0.00259 0.00000 0.00000 0.00000 4.45009 R14 2.05158 0.00040 0.00028 0.00084 0.00112 2.05270 R15 2.04902 0.00011 -0.00025 0.00032 0.00007 2.04909 R16 4.54410 0.00125 0.00000 0.00000 0.00000 4.54410 R17 2.04927 -0.00028 0.00008 -0.00039 -0.00031 2.04896 R18 2.04848 0.00061 -0.00025 0.00149 0.00124 2.04971 R19 2.69067 -0.00038 -0.00016 -0.00040 -0.00056 2.69011 R20 2.69467 -0.00047 -0.00054 -0.00049 -0.00103 2.69364 R21 4.67413 0.00063 0.00710 0.00318 0.01028 4.68441 A1 2.05965 -0.00024 0.00003 -0.00061 -0.00057 2.05908 A2 2.09007 0.00040 -0.00086 0.00102 0.00015 2.09022 A3 2.11934 -0.00016 0.00082 -0.00042 0.00040 2.11975 A4 2.05756 -0.00003 0.00019 -0.00027 -0.00008 2.05748 A5 2.09490 0.00015 -0.00080 0.00016 -0.00065 2.09425 A6 2.11720 -0.00012 0.00069 0.00004 0.00074 2.11794 A7 2.11874 0.00020 -0.00019 0.00063 0.00044 2.11918 A8 2.04407 -0.00014 0.00000 -0.00046 -0.00046 2.04362 A9 2.12027 -0.00006 0.00019 -0.00018 0.00001 2.12027 A10 2.10576 -0.00005 0.00012 -0.00021 -0.00009 2.10567 A11 2.12330 -0.00002 -0.00015 -0.00010 -0.00025 2.12305 A12 2.05412 0.00006 0.00002 0.00031 0.00033 2.05445 A13 2.10573 -0.00007 -0.00005 -0.00022 -0.00027 2.10546 A14 2.05440 0.00006 0.00013 0.00021 0.00035 2.05475 A15 2.12305 0.00001 -0.00008 0.00000 -0.00008 2.12297 A16 2.11844 0.00018 -0.00010 0.00065 0.00055 2.11900 A17 2.04456 -0.00012 0.00035 -0.00051 -0.00015 2.04441 A18 2.12005 -0.00007 -0.00025 -0.00015 -0.00040 2.11966 A19 2.16860 -0.00009 -0.00019 -0.00002 -0.00021 2.16839 A20 2.11592 -0.00001 -0.00055 0.00014 -0.00042 2.11550 A21 1.94843 0.00010 0.00051 0.00019 0.00069 1.94913 A22 2.11836 -0.00003 -0.00043 -0.00018 -0.00062 2.11774 A23 2.17552 -0.00017 -0.00038 -0.00054 -0.00093 2.17459 A24 1.95005 0.00018 0.00064 -0.00036 0.00028 1.95033 A25 2.25091 0.00001 -0.00081 -0.00017 -0.00097 2.24994 A26 2.44709 -0.00027 -0.00328 -0.00605 -0.00933 2.43775 A27 1.46063 0.00024 0.00511 0.00389 0.00900 1.46962 A28 1.28521 0.00029 -0.00315 -0.00154 -0.00468 1.28053 D1 0.00433 0.00003 -0.00258 -0.00055 -0.00313 0.00119 D2 -2.96358 -0.00001 -0.00310 -0.00017 -0.00327 -2.96685 D3 2.96873 0.00006 -0.00252 -0.00068 -0.00320 2.96553 D4 0.00082 0.00001 -0.00304 -0.00030 -0.00334 -0.00251 D5 -0.02697 0.00000 0.00162 0.00005 0.00166 -0.02530 D6 3.13157 0.00001 0.00093 0.00067 0.00160 3.13317 D7 -2.98824 -0.00008 0.00173 0.00002 0.00176 -2.98648 D8 0.17030 -0.00008 0.00105 0.00064 0.00169 0.17199 D9 0.63169 -0.00003 0.00006 -0.00012 -0.00005 0.63163 D10 -2.87350 -0.00004 -0.00066 0.00099 0.00032 -2.87318 D11 -2.69331 -0.00001 0.00004 -0.00026 -0.00022 -2.69354 D12 0.08469 -0.00002 -0.00069 0.00084 0.00015 0.08484 D13 0.02022 -0.00004 0.00144 0.00090 0.00234 0.02256 D14 -3.13665 -0.00005 0.00144 0.00044 0.00188 -3.13477 D15 2.98578 0.00003 0.00181 0.00053 0.00234 2.98812 D16 -0.17108 0.00003 0.00181 0.00007 0.00188 -0.16921 D17 2.87272 0.00018 0.00026 0.00058 0.00083 2.87356 D18 -0.59118 0.00009 -0.00035 -0.00382 -0.00417 -0.59535 D19 -0.08913 0.00012 -0.00022 0.00101 0.00078 -0.08835 D20 2.73015 0.00004 -0.00083 -0.00339 -0.00423 2.72593 D21 -0.02300 0.00001 0.00077 -0.00073 0.00003 -0.02297 D22 3.12387 -0.00001 0.00161 -0.00088 0.00073 3.12460 D23 3.13453 0.00002 0.00077 -0.00025 0.00052 3.13505 D24 -0.00178 0.00000 0.00161 -0.00040 0.00122 -0.00056 D25 -0.00009 0.00003 -0.00184 0.00020 -0.00164 -0.00173 D26 -3.13716 0.00000 -0.00210 -0.00027 -0.00238 -3.13954 D27 3.13643 0.00004 -0.00265 0.00034 -0.00231 3.13411 D28 -0.00065 0.00001 -0.00291 -0.00013 -0.00305 -0.00370 D29 0.02544 -0.00003 0.00059 0.00015 0.00074 0.02618 D30 -3.13384 -0.00004 0.00131 -0.00050 0.00081 -3.13302 D31 -3.12085 0.00000 0.00086 0.00064 0.00150 -3.11935 D32 0.00306 -0.00001 0.00158 -0.00001 0.00157 0.00463 D33 1.46917 0.00032 0.00151 0.00226 0.00376 1.47294 D34 -1.96783 0.00022 0.00080 -0.00174 -0.00095 -1.96878 D35 2.70172 -0.00010 0.00093 -0.00553 -0.00459 2.69713 D36 0.06321 0.00005 -0.00097 0.00319 0.00223 0.06544 D37 2.66111 0.00012 0.00222 0.00039 0.00260 2.66371 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.027899 0.001800 NO RMS Displacement 0.004866 0.001200 NO Predicted change in Energy=-6.903604D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.286085 -0.726991 0.210059 2 6 0 -3.825048 -0.792574 0.229420 3 6 0 -3.083780 0.456316 0.085695 4 6 0 -3.720432 1.645033 -0.035427 5 6 0 -5.168032 1.709123 -0.054252 6 6 0 -5.910046 0.580900 0.046966 7 6 0 -6.019038 -1.884779 0.132756 8 6 0 -3.193082 -2.007204 0.173444 9 1 0 -1.996156 0.391709 0.095332 10 1 0 -3.170501 2.581324 -0.127254 11 1 0 -5.630835 2.690473 -0.155688 12 1 0 -6.999148 0.612936 0.026346 13 16 0 -4.655860 -2.711330 -1.600463 14 8 0 -4.629006 -1.866590 -2.745965 15 8 0 -4.727887 -4.133566 -1.538309 16 1 0 -2.136920 -2.083138 -0.059759 17 1 0 -3.572770 -2.920094 0.619492 18 1 0 -5.741171 -2.817417 0.615350 19 1 0 -7.071093 -1.867317 -0.129252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462637 0.000000 3 C 2.503164 1.459405 0.000000 4 C 2.852723 2.454183 1.353899 0.000000 5 C 2.453252 2.853517 2.435819 1.449141 0.000000 6 C 1.458254 2.503385 2.829276 2.435894 1.354148 7 C 1.372469 2.452723 3.754822 4.215620 3.698015 8 C 2.453762 1.370343 2.467504 3.696019 4.214659 9 H 3.476821 2.182969 1.089584 2.135660 3.437841 10 H 3.941373 3.455262 2.137411 1.089723 2.180870 11 H 3.454226 3.942181 3.396647 2.181066 1.089736 12 H 2.182599 3.477299 3.918949 3.437880 2.135675 13 S 2.759127 2.778551 3.917723 4.722527 4.710997 14 O 3.235509 3.263859 3.975162 4.528136 4.507947 15 O 3.869513 3.886157 5.138822 6.055231 6.044267 16 H 3.439358 2.144518 2.714135 4.050600 4.854783 17 H 2.812968 2.177647 3.453144 4.614229 4.942514 18 H 2.177440 2.814331 4.249658 4.941695 4.611552 19 H 2.145164 3.438099 4.619972 4.855135 4.051936 6 7 8 9 10 6 C 0.000000 7 C 2.469578 0.000000 8 C 3.754487 2.828900 0.000000 9 H 3.918758 4.622487 2.682073 0.000000 10 H 3.396639 5.303569 4.598425 2.494603 0.000000 11 H 2.137598 4.600743 5.302748 4.307925 2.462918 12 H 1.089768 2.685241 4.623084 5.008356 4.307747 13 S 3.889189 2.354886 2.404634 4.424771 5.691118 14 O 3.928325 3.196803 3.256470 4.483835 5.363658 15 O 5.112415 3.084894 3.131636 5.532563 7.036070 16 H 4.620062 3.891947 1.084264 2.483694 4.778081 17 H 4.248247 2.700559 1.084662 3.705199 5.566422 18 H 3.449657 1.086241 2.710071 4.959238 6.025463 19 H 2.715299 1.084330 3.892321 5.559552 5.916504 11 12 13 14 15 11 H 0.000000 12 H 2.494309 0.000000 13 S 5.676040 4.380440 0.000000 14 O 5.336667 4.410366 1.423545 0.000000 15 O 7.021001 5.489631 1.425414 2.570484 0.000000 16 H 5.916419 5.560350 3.018850 3.670570 3.619873 17 H 6.026193 4.957236 2.478884 3.681277 2.731833 18 H 5.562690 3.700912 2.469612 3.665981 2.719786 19 H 4.780009 2.486170 2.951300 3.579242 3.551329 16 17 18 19 16 H 0.000000 17 H 1.795423 0.000000 18 H 3.739728 2.170834 0.000000 19 H 4.939380 3.729238 1.796055 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 -0.646277 -0.702988 0.669763 2 6 0 -0.663923 0.758894 0.626206 3 6 0 -1.819224 1.409695 0.016617 4 6 0 -2.857941 0.691400 -0.471400 5 6 0 -2.839749 -0.756964 -0.427601 6 6 0 -1.782509 -1.418100 0.100468 7 6 0 0.500471 -1.359716 1.040367 8 6 0 0.461067 1.467699 0.957622 9 1 0 -1.815920 2.498820 -0.014817 10 1 0 -3.729338 1.174112 -0.913162 11 1 0 -3.699869 -1.287403 -0.835464 12 1 0 -1.751425 -2.506939 0.132974 13 16 0 1.811288 -0.009558 -0.375374 14 8 0 1.419064 -0.081238 -1.741940 15 8 0 3.124172 0.015453 0.179165 16 1 0 0.561253 2.517237 0.704522 17 1 0 1.178557 1.166262 1.713158 18 1 0 1.191166 -1.002838 1.798983 19 1 0 0.627580 -2.419562 0.849733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9955026 0.7012176 0.6551964 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 337.6292905679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\1st trans min to min\done pm6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004642 -0.000171 0.000064 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.398565656417E-02 A.U. after 15 cycles NFock= 14 Conv=0.94D-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 0.000037238 -0.000207113 0.000009784 2 6 0.000087084 -0.000002205 0.000010900 3 6 -0.000299708 -0.000194775 0.000006761 4 6 0.000074642 0.000143209 -0.000063868 5 6 -0.000067504 0.000122497 0.000021790 6 6 0.000162605 -0.000079231 0.000007838 7 6 -0.001694529 0.001157772 0.001906936 8 6 0.001240051 0.000749589 0.000911260 9 1 0.000135330 -0.000033611 0.000006561 10 1 -0.000036589 -0.000040131 0.000072210 11 1 0.000048978 -0.000067853 -0.000053844 12 1 -0.000072563 -0.000061114 0.000009222 13 16 0.000499819 -0.001344679 -0.003345133 14 8 0.000064857 0.000062065 0.000019236 15 8 0.000026368 -0.000021068 0.000073854 16 1 -0.000192473 0.000002015 0.000005147 17 1 -0.000014229 -0.000158401 0.000296522 18 1 0.000053178 -0.000036294 0.000101137 19 1 -0.000052554 0.000009327 0.000003689 ------------------------------------------------------------------- Cartesian Forces: Max 0.003345133 RMS 0.000655854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002603136 RMS 0.000328279 Search for a local minimum. Step number 17 out of a maximum of 96 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 9 10 11 12 13 14 15 16 17 DE= -8.11D-06 DEPred=-6.90D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 3.1299D+00 6.6699D-02 Trust test= 1.17D+00 RLast= 2.22D-02 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00694 0.01218 0.01273 0.01660 0.01734 Eigenvalues --- 0.01852 0.02057 0.02082 0.02133 0.02153 Eigenvalues --- 0.02191 0.02595 0.02647 0.03138 0.04513 Eigenvalues --- 0.04954 0.11134 0.11357 0.13602 0.15833 Eigenvalues --- 0.15980 0.16001 0.16050 0.16177 0.16604 Eigenvalues --- 0.20266 0.21753 0.22030 0.23680 0.25554 Eigenvalues --- 0.27488 0.33533 0.33662 0.33799 0.34157 Eigenvalues --- 0.34882 0.36739 0.37200 0.37422 0.39188 Eigenvalues --- 0.40079 0.41757 0.43655 0.45391 0.46620 Eigenvalues --- 0.46977 0.51920 0.62651 0.720271000.00000 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 --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.42334908D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14575 -0.03452 -0.19820 0.01989 0.06708 Iteration 1 RMS(Cart)= 0.00155122 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76398 0.00010 0.00011 -0.00020 -0.00009 2.76389 R2 2.75570 -0.00008 0.00024 -0.00021 0.00002 2.75572 R3 2.59359 -0.00009 0.00024 -0.00039 -0.00015 2.59344 R4 2.75787 -0.00017 -0.00011 -0.00027 -0.00038 2.75749 R5 2.58957 -0.00012 -0.00027 -0.00015 -0.00042 2.58916 R6 2.55850 0.00005 0.00002 0.00006 0.00008 2.55858 R7 2.05901 0.00014 0.00009 0.00026 0.00035 2.05936 R8 2.73848 -0.00003 0.00014 -0.00005 0.00010 2.73858 R9 2.05928 -0.00006 0.00004 -0.00016 -0.00011 2.05916 R10 2.55897 0.00004 0.00002 0.00004 0.00006 2.55903 R11 2.05930 -0.00008 -0.00003 -0.00017 -0.00019 2.05911 R12 2.05936 0.00007 0.00005 0.00015 0.00019 2.05956 R13 4.45009 0.00260 0.00000 0.00000 0.00000 4.45009 R14 2.05270 0.00009 0.00040 0.00008 0.00049 2.05318 R15 2.04909 0.00005 0.00010 -0.00001 0.00009 2.04917 R16 4.54410 0.00114 0.00000 0.00000 0.00000 4.54410 R17 2.04896 -0.00019 -0.00032 -0.00024 -0.00056 2.04840 R18 2.04971 0.00018 0.00059 0.00015 0.00075 2.05046 R19 2.69011 0.00002 -0.00027 0.00042 0.00015 2.69026 R20 2.69364 0.00002 -0.00034 0.00039 0.00005 2.69369 R21 4.68441 0.00054 0.00201 0.00290 0.00491 4.68933 A1 2.05908 -0.00009 -0.00031 -0.00003 -0.00034 2.05874 A2 2.09022 0.00035 0.00037 0.00018 0.00054 2.09076 A3 2.11975 -0.00026 -0.00009 -0.00021 -0.00030 2.11945 A4 2.05748 -0.00001 0.00001 0.00000 0.00001 2.05749 A5 2.09425 0.00023 -0.00009 0.00000 -0.00010 2.09415 A6 2.11794 -0.00022 0.00011 0.00005 0.00017 2.11811 A7 2.11918 0.00011 0.00028 0.00014 0.00042 2.11961 A8 2.04362 -0.00008 -0.00027 -0.00014 -0.00041 2.04321 A9 2.12027 -0.00003 -0.00001 0.00000 -0.00001 2.12026 A10 2.10567 -0.00007 -0.00016 -0.00014 -0.00029 2.10537 A11 2.12305 0.00004 -0.00001 0.00015 0.00013 2.12318 A12 2.05445 0.00003 0.00017 -0.00001 0.00016 2.05461 A13 2.10546 -0.00005 -0.00017 -0.00010 -0.00026 2.10520 A14 2.05475 0.00001 0.00014 -0.00007 0.00007 2.05482 A15 2.12297 0.00004 0.00003 0.00016 0.00019 2.12316 A16 2.11900 0.00011 0.00034 0.00012 0.00046 2.11946 A17 2.04441 -0.00012 -0.00021 -0.00033 -0.00054 2.04387 A18 2.11966 0.00001 -0.00013 0.00020 0.00008 2.11973 A19 2.16839 -0.00009 -0.00008 -0.00063 -0.00072 2.16767 A20 2.11550 0.00003 -0.00016 0.00024 0.00007 2.11558 A21 1.94913 0.00004 0.00017 0.00027 0.00044 1.94957 A22 2.11774 0.00003 -0.00008 0.00029 0.00020 2.11795 A23 2.17459 -0.00010 -0.00045 -0.00044 -0.00089 2.17369 A24 1.95033 0.00009 0.00041 -0.00002 0.00038 1.95071 A25 2.24994 0.00012 -0.00009 0.00040 0.00030 2.25024 A26 2.43775 -0.00008 -0.00044 -0.00173 -0.00217 2.43558 A27 1.46962 -0.00007 0.00050 0.00036 0.00086 1.47048 A28 1.28053 0.00031 -0.00095 -0.00130 -0.00225 1.27828 D1 0.00119 0.00005 -0.00021 0.00085 0.00064 0.00184 D2 -2.96685 0.00006 -0.00039 0.00054 0.00015 -2.96670 D3 2.96553 0.00007 -0.00042 0.00043 0.00001 2.96554 D4 -0.00251 0.00007 -0.00060 0.00012 -0.00047 -0.00299 D5 -0.02530 -0.00001 0.00017 -0.00050 -0.00033 -0.02564 D6 3.13317 0.00000 -0.00014 -0.00027 -0.00041 3.13276 D7 -2.98648 -0.00009 0.00033 -0.00012 0.00021 -2.98627 D8 0.17199 -0.00008 0.00002 0.00011 0.00014 0.17213 D9 0.63163 0.00003 0.00010 0.00000 0.00009 0.63173 D10 -2.87318 -0.00004 -0.00013 -0.00040 -0.00053 -2.87371 D11 -2.69354 0.00006 -0.00014 -0.00041 -0.00056 -2.69409 D12 0.08484 0.00000 -0.00036 -0.00081 -0.00118 0.08366 D13 0.02256 -0.00005 0.00024 -0.00062 -0.00037 0.02219 D14 -3.13477 -0.00004 -0.00012 -0.00036 -0.00048 -3.13525 D15 2.98812 -0.00001 0.00040 -0.00031 0.00009 2.98822 D16 -0.16921 0.00000 0.00004 -0.00005 -0.00001 -0.16922 D17 2.87356 0.00009 -0.00026 0.00001 -0.00025 2.87331 D18 -0.59535 0.00016 -0.00067 -0.00070 -0.00138 -0.59673 D19 -0.08835 0.00007 -0.00043 -0.00031 -0.00074 -0.08909 D20 2.72593 0.00014 -0.00084 -0.00102 -0.00186 2.72406 D21 -0.02297 0.00001 -0.00023 0.00001 -0.00022 -0.02319 D22 3.12460 -0.00001 -0.00017 -0.00053 -0.00070 3.12390 D23 3.13505 -0.00001 0.00016 -0.00027 -0.00011 3.13494 D24 -0.00056 -0.00002 0.00021 -0.00080 -0.00059 -0.00115 D25 -0.00173 0.00004 0.00018 0.00038 0.00056 -0.00117 D26 -3.13954 0.00002 0.00010 0.00073 0.00083 -3.13871 D27 3.13411 0.00005 0.00013 0.00089 0.00102 3.13513 D28 -0.00370 0.00004 0.00004 0.00125 0.00129 -0.00241 D29 0.02618 -0.00003 -0.00015 -0.00011 -0.00027 0.02591 D30 -3.13302 -0.00005 0.00017 -0.00037 -0.00019 -3.13322 D31 -3.11935 -0.00002 -0.00006 -0.00048 -0.00055 -3.11989 D32 0.00463 -0.00003 0.00026 -0.00074 -0.00047 0.00416 D33 1.47294 0.00018 0.00051 0.00014 0.00064 1.47358 D34 -1.96878 0.00023 0.00006 -0.00045 -0.00039 -1.96917 D35 2.69713 -0.00008 -0.00015 -0.00220 -0.00236 2.69478 D36 0.06544 0.00001 0.00156 -0.00068 0.00087 0.06631 D37 2.66371 0.00002 0.00160 -0.00204 -0.00042 2.66328 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.007020 0.001800 NO RMS Displacement 0.001550 0.001200 NO Predicted change in Energy=-1.527688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.285958 -0.727694 0.210503 2 6 0 -3.824947 -0.792974 0.229231 3 6 0 -3.084091 0.455895 0.085238 4 6 0 -3.720548 1.644746 -0.036047 5 6 0 -5.168206 1.708659 -0.055024 6 6 0 -5.909815 0.580194 0.046870 7 6 0 -6.019293 -1.885170 0.133520 8 6 0 -3.192987 -2.007371 0.173534 9 1 0 -1.996294 0.391102 0.094919 10 1 0 -3.170607 2.581005 -0.127424 11 1 0 -5.631143 2.689741 -0.157356 12 1 0 -6.999035 0.611741 0.026358 13 16 0 -4.656188 -2.709483 -1.600823 14 8 0 -4.625291 -1.863517 -2.745416 15 8 0 -4.730033 -4.131705 -1.539941 16 1 0 -2.137277 -2.083523 -0.060263 17 1 0 -3.572697 -2.919681 0.621705 18 1 0 -5.740851 -2.817767 0.616438 19 1 0 -7.071627 -1.867386 -0.127531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462589 0.000000 3 C 2.502957 1.459203 0.000000 4 C 2.853028 2.454333 1.353941 0.000000 5 C 2.453607 2.853649 2.435699 1.449192 0.000000 6 C 1.458267 2.503102 2.828717 2.435782 1.354179 7 C 1.372391 2.452999 3.754774 4.215838 3.698041 8 C 2.453460 1.370122 2.467252 3.695971 4.214571 9 H 3.476630 2.182670 1.089768 2.135844 3.437945 10 H 3.941623 3.455300 2.137476 1.089663 2.180970 11 H 3.454465 3.942220 3.396527 2.181078 1.089634 12 H 2.182344 3.476955 3.918488 3.437946 2.135834 13 S 2.757716 2.777241 3.915853 4.720515 4.708677 14 O 3.234816 3.261156 3.970841 4.524064 4.504821 15 O 3.867867 3.885392 5.137743 6.053771 6.042088 16 H 3.438863 2.144190 2.714087 4.050596 4.854606 17 H 2.812323 2.177280 3.452687 4.613946 4.942180 18 H 2.177182 2.814322 4.249402 4.941801 4.611651 19 H 2.145176 3.438397 4.619887 4.855222 4.051712 6 7 8 9 10 6 C 0.000000 7 C 2.469314 0.000000 8 C 3.754023 2.829229 0.000000 9 H 3.918381 4.622491 2.681590 0.000000 10 H 3.396599 5.303755 4.598290 2.494820 0.000000 11 H 2.137652 4.600552 5.302542 4.308075 2.463119 12 H 1.089870 2.684389 4.622489 5.008074 4.307959 13 S 3.886958 2.354886 2.404634 4.423144 5.689211 14 O 3.926651 3.198747 3.254606 4.479111 5.359456 15 O 5.109974 3.083760 3.132300 5.531896 7.034734 16 H 4.619405 3.891907 1.083967 2.483491 4.778086 17 H 4.247550 2.700809 1.085056 3.704570 5.566006 18 H 3.449507 1.086498 2.710077 4.958885 6.025465 19 H 2.714935 1.084376 3.892825 5.559610 5.916599 11 12 13 14 15 11 H 0.000000 12 H 2.494587 0.000000 13 S 5.673248 4.378033 0.000000 14 O 5.333100 4.409568 1.423625 0.000000 15 O 7.018237 5.486523 1.425438 2.570762 0.000000 16 H 5.916128 5.559554 3.018288 3.667242 3.620342 17 H 6.025757 4.956326 2.481485 3.682519 2.735167 18 H 5.562683 3.700372 2.470722 3.668397 2.719955 19 H 4.779466 2.484960 2.951959 3.583002 3.550366 16 17 18 19 16 H 0.000000 17 H 1.795737 0.000000 18 H 3.739356 2.170554 0.000000 19 H 4.939539 3.729771 1.796574 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 -0.645308 -0.704056 0.669527 2 6 0 -0.663181 0.757830 0.627834 3 6 0 -1.818407 1.409146 0.019136 4 6 0 -2.857110 0.691768 -0.470375 5 6 0 -2.838533 -0.756720 -0.429190 6 6 0 -1.781257 -1.418214 0.098442 7 6 0 0.501120 -1.361691 1.039223 8 6 0 0.461403 1.466169 0.960700 9 1 0 -1.815077 2.498512 -0.010295 10 1 0 -3.728678 1.175181 -0.910882 11 1 0 -3.698011 -1.286690 -0.838742 12 1 0 -1.749625 -2.507188 0.129318 13 16 0 1.810120 -0.009167 -0.375941 14 8 0 1.416274 -0.074516 -1.742441 15 8 0 3.123508 0.013165 0.177580 16 1 0 0.561910 2.515703 0.708984 17 1 0 1.177627 1.163508 1.717514 18 1 0 1.191577 -1.005482 1.798738 19 1 0 0.627734 -2.421454 0.847537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947795 0.7016915 0.6557248 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 337.6560410298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\1st trans min to min\done pm6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000987 -0.000132 -0.000027 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.398370915860E-02 A.U. after 12 cycles NFock= 11 Conv=0.78D-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 0.000013761 0.000016618 -0.000005360 2 6 -0.000093806 0.000160913 0.000088810 3 6 -0.000111480 -0.000053831 -0.000025509 4 6 0.000028918 0.000059919 -0.000025771 5 6 -0.000016711 0.000017339 0.000014102 6 6 0.000058947 -0.000036901 0.000015796 7 6 -0.001644321 0.001041310 0.002007287 8 6 0.001147713 0.000385313 0.001037761 9 1 0.000065300 0.000002949 0.000000975 10 1 -0.000027976 -0.000029135 0.000047981 11 1 0.000025754 -0.000036708 -0.000040895 12 1 -0.000033076 -0.000020619 0.000005500 13 16 0.000568391 -0.001435033 -0.003307070 14 8 0.000022311 0.000005752 0.000073294 15 8 0.000031693 0.000022376 0.000044907 16 1 -0.000058403 -0.000034860 -0.000022566 17 1 0.000034188 -0.000064011 0.000108809 18 1 -0.000003669 0.000021715 -0.000007675 19 1 -0.000007533 -0.000023108 -0.000010379 ------------------------------------------------------------------- Cartesian Forces: Max 0.003307070 RMS 0.000646114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002626349 RMS 0.000330952 Search for a local minimum. Step number 18 out of a maximum of 96 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 9 10 11 12 13 14 15 16 17 18 DE= -1.95D-06 DEPred=-1.53D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 7.84D-03 DXNew= 3.1299D+00 2.3507D-02 Trust test= 1.27D+00 RLast= 7.84D-03 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00703 0.01059 0.01294 0.01648 0.01733 Eigenvalues --- 0.01884 0.01988 0.02061 0.02083 0.02137 Eigenvalues --- 0.02156 0.02192 0.02687 0.03348 0.04464 Eigenvalues --- 0.04986 0.11160 0.11967 0.13724 0.15752 Eigenvalues --- 0.15997 0.16011 0.16031 0.16266 0.16682 Eigenvalues --- 0.19025 0.21763 0.21995 0.23848 0.25621 Eigenvalues --- 0.27001 0.33430 0.33606 0.33669 0.33804 Eigenvalues --- 0.34962 0.36604 0.37374 0.37521 0.39143 Eigenvalues --- 0.40075 0.41757 0.45100 0.45841 0.46623 Eigenvalues --- 0.47238 0.51133 0.67261 0.785951000.00000 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 --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.24385119D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21257 -0.03683 -0.37453 0.15048 0.04832 Iteration 1 RMS(Cart)= 0.00093179 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76389 0.00013 0.00007 -0.00009 -0.00001 2.76388 R2 2.75572 -0.00006 0.00008 -0.00001 0.00007 2.75580 R3 2.59344 -0.00003 0.00002 0.00013 0.00015 2.59359 R4 2.75749 -0.00002 -0.00013 0.00001 -0.00012 2.75738 R5 2.58916 0.00029 -0.00008 0.00021 0.00013 2.58928 R6 2.55858 0.00000 -0.00014 0.00018 0.00004 2.55862 R7 2.05936 0.00007 0.00018 0.00012 0.00029 2.05966 R8 2.73858 -0.00005 0.00006 0.00006 0.00012 2.73870 R9 2.05916 -0.00004 -0.00008 -0.00008 -0.00016 2.05901 R10 2.55903 -0.00003 -0.00012 0.00011 -0.00001 2.55902 R11 2.05911 -0.00004 -0.00013 -0.00005 -0.00017 2.05894 R12 2.05956 0.00003 0.00009 0.00008 0.00016 2.05972 R13 4.45009 0.00263 0.00000 0.00000 0.00000 4.45009 R14 2.05318 -0.00002 0.00029 -0.00007 0.00022 2.05341 R15 2.04917 0.00001 0.00013 -0.00006 0.00008 2.04925 R16 4.54410 0.00128 0.00000 0.00000 0.00000 4.54410 R17 2.04840 -0.00005 -0.00029 -0.00004 -0.00033 2.04807 R18 2.05046 0.00010 0.00058 -0.00006 0.00052 2.05098 R19 2.69026 -0.00006 -0.00008 -0.00025 -0.00033 2.68993 R20 2.69369 -0.00002 -0.00007 -0.00026 -0.00034 2.69335 R21 4.68933 0.00032 0.00091 0.00219 0.00310 4.69243 A1 2.05874 -0.00001 -0.00025 0.00012 -0.00013 2.05861 A2 2.09076 0.00020 0.00050 -0.00013 0.00037 2.09113 A3 2.11945 -0.00019 -0.00028 -0.00009 -0.00037 2.11908 A4 2.05749 -0.00008 -0.00006 -0.00004 -0.00010 2.05738 A5 2.09415 0.00030 0.00010 0.00000 0.00010 2.09425 A6 2.11811 -0.00022 -0.00004 -0.00007 -0.00010 2.11800 A7 2.11961 0.00006 0.00029 0.00001 0.00030 2.11991 A8 2.04321 -0.00002 -0.00023 0.00003 -0.00020 2.04300 A9 2.12026 -0.00004 -0.00006 -0.00004 -0.00010 2.12016 A10 2.10537 -0.00001 -0.00016 -0.00002 -0.00018 2.10519 A11 2.12318 0.00001 0.00004 0.00011 0.00014 2.12333 A12 2.05461 0.00000 0.00012 -0.00008 0.00004 2.05466 A13 2.10520 -0.00001 -0.00013 -0.00002 -0.00015 2.10505 A14 2.05482 -0.00001 0.00007 -0.00008 -0.00002 2.05480 A15 2.12316 0.00001 0.00006 0.00010 0.00017 2.12333 A16 2.11946 0.00004 0.00030 -0.00005 0.00026 2.11971 A17 2.04387 -0.00004 -0.00030 -0.00006 -0.00036 2.04351 A18 2.11973 0.00000 0.00000 0.00011 0.00011 2.11984 A19 2.16767 -0.00002 -0.00015 -0.00025 -0.00039 2.16728 A20 2.11558 0.00003 0.00008 0.00029 0.00037 2.11594 A21 1.94957 -0.00001 0.00009 0.00002 0.00011 1.94967 A22 2.11795 -0.00003 0.00006 0.00041 0.00047 2.11842 A23 2.17369 0.00007 -0.00034 -0.00006 -0.00040 2.17330 A24 1.95071 -0.00004 0.00006 -0.00010 -0.00004 1.95067 A25 2.25024 0.00008 0.00015 0.00050 0.00064 2.25088 A26 2.43558 -0.00004 -0.00084 -0.00041 -0.00124 2.43434 A27 1.47048 -0.00006 -0.00001 -0.00013 -0.00014 1.47034 A28 1.27828 0.00048 -0.00045 -0.00097 -0.00142 1.27686 D1 0.00184 0.00003 0.00043 -0.00017 0.00026 0.00210 D2 -2.96670 0.00004 0.00043 0.00055 0.00098 -2.96572 D3 2.96554 0.00002 0.00020 -0.00075 -0.00055 2.96500 D4 -0.00299 0.00003 0.00019 -0.00002 0.00017 -0.00282 D5 -0.02564 0.00000 -0.00029 0.00017 -0.00012 -0.02576 D6 3.13276 0.00000 -0.00021 -0.00030 -0.00050 3.13226 D7 -2.98627 -0.00004 -0.00013 0.00076 0.00063 -2.98564 D8 0.17213 -0.00004 -0.00005 0.00029 0.00024 0.17237 D9 0.63173 -0.00001 0.00005 0.00017 0.00022 0.63195 D10 -2.87371 0.00000 0.00015 0.00036 0.00052 -2.87319 D11 -2.69409 0.00001 -0.00019 -0.00040 -0.00059 -2.69468 D12 0.08366 0.00002 -0.00009 -0.00021 -0.00030 0.08337 D13 0.02219 -0.00003 -0.00012 0.00029 0.00016 0.02235 D14 -3.13525 -0.00003 -0.00032 0.00011 -0.00021 -3.13545 D15 2.98822 0.00002 -0.00010 -0.00044 -0.00054 2.98768 D16 -0.16922 0.00002 -0.00030 -0.00061 -0.00091 -0.17013 D17 2.87331 0.00007 -0.00010 -0.00285 -0.00295 2.87036 D18 -0.59673 0.00005 -0.00097 -0.00187 -0.00283 -0.59956 D19 -0.08909 0.00006 -0.00010 -0.00211 -0.00221 -0.09130 D20 2.72406 0.00004 -0.00097 -0.00112 -0.00210 2.72197 D21 -0.02319 0.00000 -0.00035 -0.00038 -0.00073 -0.02392 D22 3.12390 -0.00001 -0.00058 -0.00051 -0.00109 3.12281 D23 3.13494 0.00000 -0.00014 -0.00020 -0.00034 3.13460 D24 -0.00115 -0.00001 -0.00038 -0.00032 -0.00070 -0.00185 D25 -0.00117 0.00002 0.00051 0.00037 0.00088 -0.00030 D26 -3.13871 0.00002 0.00053 0.00088 0.00140 -3.13731 D27 3.13513 0.00003 0.00074 0.00049 0.00122 3.13636 D28 -0.00241 0.00003 0.00075 0.00100 0.00175 -0.00066 D29 0.02591 -0.00002 -0.00018 -0.00026 -0.00044 0.02548 D30 -3.13322 -0.00002 -0.00027 0.00022 -0.00004 -3.13326 D31 -3.11989 -0.00002 -0.00020 -0.00079 -0.00098 -3.12088 D32 0.00416 -0.00002 -0.00028 -0.00031 -0.00059 0.00357 D33 1.47358 0.00026 0.00036 0.00126 0.00162 1.47520 D34 -1.96917 0.00024 -0.00043 0.00224 0.00182 -1.96735 D35 2.69478 -0.00005 -0.00143 -0.00027 -0.00171 2.69306 D36 0.06631 -0.00003 0.00126 -0.00092 0.00033 0.06664 D37 2.66328 -0.00002 0.00009 -0.00073 -0.00064 2.66265 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.006015 0.001800 NO RMS Displacement 0.000932 0.001200 YES Predicted change in Energy=-6.698334D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.285939 -0.727710 0.210991 2 6 0 -3.824931 -0.792977 0.229584 3 6 0 -3.084260 0.455916 0.085462 4 6 0 -3.720514 1.644920 -0.035645 5 6 0 -5.168230 1.708781 -0.055186 6 6 0 -5.909667 0.580237 0.047010 7 6 0 -6.019736 -1.884951 0.133479 8 6 0 -3.192803 -2.007322 0.173036 9 1 0 -1.996313 0.391039 0.095255 10 1 0 -3.170583 2.581178 -0.126106 11 1 0 -5.631099 2.689672 -0.158675 12 1 0 -6.998976 0.611469 0.026146 13 16 0 -4.656664 -2.709828 -1.600621 14 8 0 -4.624743 -1.863521 -2.744715 15 8 0 -4.729614 -4.131904 -1.539461 16 1 0 -2.137899 -2.083885 -0.063447 17 1 0 -3.571590 -2.919450 0.623022 18 1 0 -5.741303 -2.817756 0.616268 19 1 0 -7.072027 -1.867095 -0.127908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462583 0.000000 3 C 2.502822 1.459143 0.000000 4 C 2.853202 2.454504 1.353963 0.000000 5 C 2.453813 2.853829 2.435648 1.449256 0.000000 6 C 1.458305 2.503033 2.828402 2.435728 1.354173 7 C 1.372470 2.453327 3.754861 4.216043 3.698049 8 C 2.453582 1.370189 2.467183 3.696066 4.214715 9 H 3.476583 2.182609 1.089924 2.135936 3.438042 10 H 3.941713 3.455373 2.137510 1.089580 2.180986 11 H 3.454604 3.942313 3.396418 2.181050 1.089543 12 H 2.182216 3.476840 3.918254 3.438045 2.135963 13 S 2.758027 2.777723 3.916282 4.721161 4.708946 14 O 3.234725 3.260708 3.970237 4.523920 4.504475 15 O 3.868090 3.885410 5.137671 6.054044 6.042273 16 H 3.438703 2.144385 2.714472 4.050855 4.854615 17 H 2.812913 2.177352 3.452471 4.614054 4.942646 18 H 2.177131 2.814558 4.249536 4.942070 4.611811 19 H 2.145498 3.438773 4.619977 4.855451 4.051743 6 7 8 9 10 6 C 0.000000 7 C 2.469159 0.000000 8 C 3.754024 2.829856 0.000000 9 H 3.918222 4.622718 2.681376 0.000000 10 H 3.396515 5.303901 4.598295 2.494918 0.000000 11 H 2.137667 4.600388 5.302553 4.308116 2.463122 12 H 1.089956 2.683756 4.622401 5.007994 4.308077 13 S 3.887060 2.354886 2.404634 4.423668 5.690112 14 O 3.926413 3.198510 3.253368 4.478517 5.359762 15 O 5.110156 3.084144 3.131818 5.531749 7.035171 16 H 4.619089 3.891916 1.083794 2.484045 4.778406 17 H 4.248082 2.702453 1.085331 3.703967 5.565869 18 H 3.449458 1.086616 2.710739 4.959109 6.025629 19 H 2.714979 1.084416 3.893405 5.559841 5.916789 11 12 13 14 15 11 H 0.000000 12 H 2.494830 0.000000 13 S 5.673035 4.377649 0.000000 14 O 5.332159 4.409108 1.423448 0.000000 15 O 7.018059 5.486412 1.425260 2.570836 0.000000 16 H 5.915941 5.559049 3.016436 3.663626 3.618010 17 H 6.026182 4.956876 2.483126 3.683174 2.736312 18 H 5.562773 3.699942 2.470362 3.667899 2.719866 19 H 4.779262 2.484421 2.951789 3.582861 3.550879 16 17 18 19 16 H 0.000000 17 H 1.795795 0.000000 18 H 3.739666 2.172105 0.000000 19 H 4.939309 3.731541 1.796770 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 -0.645410 -0.704144 0.669693 2 6 0 -0.663215 0.757742 0.628199 3 6 0 -1.818436 1.409034 0.019611 4 6 0 -2.857406 0.691991 -0.469886 5 6 0 -2.838614 -0.756581 -0.429535 6 6 0 -1.781360 -1.418033 0.098174 7 6 0 0.501015 -1.362387 1.038609 8 6 0 0.461652 1.466112 0.960320 9 1 0 -1.815048 2.498565 -0.009450 10 1 0 -3.729311 1.175549 -0.909363 11 1 0 -3.697556 -1.286397 -0.840166 12 1 0 -1.749329 -2.507095 0.128588 13 16 0 1.810393 -0.009565 -0.375920 14 8 0 1.415905 -0.073580 -1.742115 15 8 0 3.123545 0.013502 0.177673 16 1 0 0.563528 2.514830 0.706506 17 1 0 1.177071 1.164234 1.718600 18 1 0 1.191774 -1.006365 1.798105 19 1 0 0.627635 -2.422083 0.846332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9950070 0.7016781 0.6556681 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 337.6558701974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\1st trans min to min\done pm6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000126 -0.000014 0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.398309084903E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 -0.000026790 0.000021126 -0.000017386 2 6 -0.000140382 0.000129334 0.000011931 3 6 0.000000010 -0.000015551 -0.000011389 4 6 -0.000045893 -0.000005787 0.000000302 5 6 0.000059361 -0.000034262 -0.000003197 6 6 0.000000248 -0.000065740 0.000009814 7 6 -0.001524385 0.000982031 0.002028670 8 6 0.000958678 0.000235192 0.001048894 9 1 -0.000002144 0.000015196 -0.000000230 10 1 -0.000008102 -0.000008266 0.000018833 11 1 0.000001804 -0.000004120 -0.000014327 12 1 0.000005003 0.000005789 0.000010729 13 16 0.000646828 -0.001314814 -0.003070856 14 8 0.000008900 0.000064806 -0.000060088 15 8 0.000007536 -0.000111106 0.000030508 16 1 0.000023447 0.000000677 0.000029929 17 1 0.000038601 0.000038919 -0.000004641 18 1 -0.000038450 0.000067428 -0.000012628 19 1 0.000035731 -0.000000851 0.000005131 ------------------------------------------------------------------- Cartesian Forces: Max 0.003070856 RMS 0.000608989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002593440 RMS 0.000322301 Search for a local minimum. Step number 19 out of a maximum of 96 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 9 10 11 12 13 14 15 16 17 18 19 DE= -6.18D-07 DEPred=-6.70D-07 R= 9.23D-01 Trust test= 9.23D-01 RLast= 8.15D-03 DXMaxT set to 1.86D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00711 0.01121 0.01287 0.01544 0.01711 Eigenvalues --- 0.01830 0.01911 0.02079 0.02120 0.02139 Eigenvalues --- 0.02179 0.02244 0.02690 0.03159 0.04531 Eigenvalues --- 0.04988 0.10549 0.12215 0.13643 0.15752 Eigenvalues --- 0.15987 0.16002 0.16053 0.16266 0.16629 Eigenvalues --- 0.18554 0.21985 0.22377 0.23819 0.25352 Eigenvalues --- 0.26798 0.33473 0.33664 0.33737 0.33804 Eigenvalues --- 0.35588 0.36540 0.37413 0.38171 0.39123 Eigenvalues --- 0.40060 0.41760 0.45145 0.46595 0.47035 Eigenvalues --- 0.48833 0.51067 0.67621 0.747281000.00000 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 --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.38231862D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80861 0.41792 -0.24463 -0.09026 0.10836 Iteration 1 RMS(Cart)= 0.00050061 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000102 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76388 0.00007 -0.00005 -0.00006 -0.00010 2.76378 R2 2.75580 -0.00008 -0.00005 -0.00007 -0.00012 2.75568 R3 2.59359 -0.00011 -0.00011 -0.00005 -0.00016 2.59343 R4 2.75738 -0.00001 -0.00008 0.00002 -0.00005 2.75733 R5 2.58928 0.00025 -0.00011 0.00045 0.00035 2.58963 R6 2.55862 -0.00003 -0.00002 0.00002 0.00000 2.55862 R7 2.05966 0.00000 0.00007 -0.00001 0.00006 2.05972 R8 2.73870 -0.00008 -0.00003 -0.00004 -0.00007 2.73863 R9 2.05901 -0.00001 -0.00004 -0.00002 -0.00006 2.05895 R10 2.55902 -0.00004 -0.00001 -0.00001 -0.00003 2.55899 R11 2.05894 0.00000 -0.00004 0.00000 -0.00004 2.05890 R12 2.05972 -0.00001 0.00004 -0.00001 0.00003 2.05975 R13 4.45009 0.00259 0.00000 0.00000 0.00000 4.45009 R14 2.05341 -0.00007 0.00002 -0.00013 -0.00011 2.05330 R15 2.04925 -0.00004 0.00004 -0.00008 -0.00004 2.04921 R16 4.54410 0.00120 0.00000 0.00000 0.00000 4.54410 R17 2.04807 0.00002 -0.00008 0.00004 -0.00005 2.04803 R18 2.05098 -0.00005 0.00008 -0.00010 -0.00002 2.05096 R19 2.68993 0.00009 0.00012 -0.00005 0.00007 2.69000 R20 2.69335 0.00011 0.00015 -0.00003 0.00012 2.69347 R21 4.69243 0.00031 -0.00059 0.00100 0.00042 4.69284 A1 2.05861 0.00001 -0.00006 0.00013 0.00008 2.05869 A2 2.09113 0.00013 0.00016 -0.00010 0.00005 2.09119 A3 2.11908 -0.00013 -0.00011 -0.00002 -0.00013 2.11895 A4 2.05738 -0.00005 0.00001 -0.00006 -0.00005 2.05733 A5 2.09425 0.00025 0.00005 0.00013 0.00018 2.09443 A6 2.11800 -0.00020 -0.00005 -0.00007 -0.00012 2.11788 A7 2.11991 0.00002 0.00006 -0.00004 0.00002 2.11993 A8 2.04300 0.00001 -0.00005 0.00011 0.00005 2.04306 A9 2.12016 -0.00002 0.00000 -0.00007 -0.00007 2.12008 A10 2.10519 0.00001 -0.00005 0.00003 -0.00002 2.10517 A11 2.12333 0.00000 0.00003 0.00000 0.00003 2.12336 A12 2.05466 0.00000 0.00002 -0.00003 -0.00001 2.05465 A13 2.10505 0.00001 -0.00003 0.00003 0.00001 2.10506 A14 2.05480 -0.00001 0.00000 -0.00002 -0.00002 2.05478 A15 2.12333 -0.00001 0.00003 -0.00001 0.00002 2.12334 A16 2.11971 0.00001 0.00007 -0.00010 -0.00003 2.11968 A17 2.04351 0.00000 -0.00010 0.00009 -0.00001 2.04350 A18 2.11984 -0.00001 0.00004 0.00001 0.00004 2.11988 A19 2.16728 0.00001 -0.00003 -0.00006 -0.00009 2.16719 A20 2.11594 -0.00001 0.00004 0.00001 0.00006 2.11600 A21 1.94967 -0.00001 0.00001 -0.00006 -0.00005 1.94962 A22 2.11842 -0.00006 0.00001 -0.00006 -0.00006 2.11836 A23 2.17330 0.00006 -0.00009 0.00000 -0.00009 2.17320 A24 1.95067 0.00000 0.00002 -0.00020 -0.00018 1.95049 A25 2.25088 0.00004 0.00006 0.00018 0.00023 2.25111 A26 2.43434 0.00000 0.00039 -0.00049 -0.00010 2.43424 A27 1.47034 -0.00004 -0.00068 0.00021 -0.00047 1.46986 A28 1.27686 0.00045 0.00026 -0.00044 -0.00018 1.27668 D1 0.00210 0.00004 0.00053 0.00004 0.00057 0.00267 D2 -2.96572 0.00003 0.00043 0.00008 0.00051 -2.96521 D3 2.96500 0.00006 0.00048 0.00008 0.00056 2.96556 D4 -0.00282 0.00005 0.00038 0.00011 0.00050 -0.00233 D5 -0.02576 -0.00001 -0.00034 0.00015 -0.00019 -0.02595 D6 3.13226 0.00001 -0.00020 0.00007 -0.00013 3.13213 D7 -2.98564 -0.00006 -0.00031 0.00011 -0.00020 -2.98584 D8 0.17237 -0.00005 -0.00018 0.00004 -0.00014 0.17223 D9 0.63195 0.00000 0.00010 0.00041 0.00050 0.63245 D10 -2.87319 -0.00002 0.00018 0.00002 0.00020 -2.87299 D11 -2.69468 0.00004 0.00005 0.00046 0.00051 -2.69417 D12 0.08337 0.00002 0.00013 0.00008 0.00021 0.08358 D13 0.02235 -0.00004 -0.00035 0.00001 -0.00034 0.02201 D14 -3.13545 -0.00003 -0.00028 -0.00016 -0.00044 -3.13589 D15 2.98768 0.00002 -0.00024 0.00000 -0.00024 2.98744 D16 -0.17013 0.00003 -0.00017 -0.00017 -0.00034 -0.17046 D17 2.87036 0.00014 0.00047 0.00052 0.00099 2.87135 D18 -0.59956 0.00012 0.00023 -0.00057 -0.00033 -0.59989 D19 -0.09130 0.00011 0.00036 0.00055 0.00091 -0.09039 D20 2.72197 0.00009 0.00012 -0.00054 -0.00041 2.72155 D21 -0.02392 0.00001 -0.00005 -0.00025 -0.00029 -0.02421 D22 3.12281 0.00001 -0.00017 -0.00028 -0.00045 3.12236 D23 3.13460 0.00000 -0.00012 -0.00007 -0.00019 3.13441 D24 -0.00185 0.00000 -0.00024 -0.00010 -0.00035 -0.00220 D25 -0.00030 0.00002 0.00027 0.00044 0.00071 0.00041 D26 -3.13731 0.00000 0.00029 0.00036 0.00065 -3.13666 D27 3.13636 0.00003 0.00039 0.00047 0.00086 3.13721 D28 -0.00066 0.00001 0.00041 0.00039 0.00080 0.00014 D29 0.02548 -0.00002 -0.00006 -0.00038 -0.00045 0.02503 D30 -3.13326 -0.00004 -0.00021 -0.00030 -0.00051 -3.13377 D31 -3.12088 0.00000 -0.00009 -0.00030 -0.00039 -3.12127 D32 0.00357 -0.00002 -0.00023 -0.00022 -0.00045 0.00312 D33 1.47520 0.00025 -0.00032 0.00016 -0.00016 1.47504 D34 -1.96735 0.00022 -0.00054 -0.00082 -0.00135 -1.96871 D35 2.69306 -0.00002 -0.00029 -0.00035 -0.00064 2.69242 D36 0.06664 -0.00001 0.00031 0.00016 0.00046 0.06710 D37 2.66265 -0.00001 -0.00032 0.00016 -0.00016 2.66249 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001913 0.001800 NO RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-2.075724D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.285877 -0.727778 0.210959 2 6 0 -3.824925 -0.793109 0.229407 3 6 0 -3.084288 0.455808 0.085612 4 6 0 -3.720540 1.644814 -0.035455 5 6 0 -5.168216 1.708581 -0.055639 6 6 0 -5.909632 0.580054 0.046720 7 6 0 -6.019758 -1.884891 0.133824 8 6 0 -3.192551 -2.007516 0.172508 9 1 0 -1.996305 0.391039 0.095704 10 1 0 -3.170658 2.581125 -0.125256 11 1 0 -5.631065 2.689398 -0.159687 12 1 0 -6.998957 0.611225 0.025853 13 16 0 -4.657134 -2.709443 -1.600783 14 8 0 -4.625194 -1.863011 -2.744829 15 8 0 -4.729661 -4.131594 -1.539421 16 1 0 -2.137470 -2.083748 -0.063183 17 1 0 -3.571110 -2.919682 0.622584 18 1 0 -5.741533 -2.817390 0.617192 19 1 0 -7.072014 -1.867069 -0.127619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462528 0.000000 3 C 2.502714 1.459114 0.000000 4 C 2.853102 2.454489 1.353961 0.000000 5 C 2.453724 2.853793 2.435600 1.449220 0.000000 6 C 1.458242 2.502989 2.828341 2.435690 1.354159 7 C 1.372386 2.453246 3.754754 4.215907 3.697845 8 C 2.453818 1.370372 2.467233 3.696152 4.214818 9 H 3.476538 2.182644 1.089956 2.135917 3.438000 10 H 3.941577 3.455330 2.137499 1.089547 2.180922 11 H 3.454508 3.942257 3.396347 2.180985 1.089522 12 H 2.182163 3.476790 3.918209 3.438035 2.135988 13 S 2.757666 2.777498 3.916194 4.720912 4.708249 14 O 3.234492 3.260552 3.970228 4.523709 4.503652 15 O 3.867709 3.884943 5.137338 6.053687 6.041654 16 H 3.438935 2.144496 2.714397 4.050810 4.854610 17 H 2.813237 2.177457 3.452428 4.614105 4.942828 18 H 2.176953 2.814511 4.249393 4.941823 4.611486 19 H 2.145438 3.438669 4.619868 4.855326 4.051531 6 7 8 9 10 6 C 0.000000 7 C 2.468941 0.000000 8 C 3.754181 2.830130 0.000000 9 H 3.918195 4.622714 2.681412 0.000000 10 H 3.396445 5.303753 4.598345 2.494876 0.000000 11 H 2.137647 4.600147 5.302614 4.308035 2.463029 12 H 1.089971 2.683484 4.622558 5.007983 4.308041 13 S 3.886361 2.354886 2.404634 4.423919 5.690070 14 O 3.925696 3.198739 3.253337 4.478887 5.359868 15 O 5.109580 3.084116 3.131312 5.531644 7.034981 16 H 4.619213 3.892366 1.083770 2.483897 4.778323 17 H 4.248347 2.702879 1.085321 3.703847 5.565833 18 H 3.449104 1.086558 2.711263 4.959102 6.025329 19 H 2.714763 1.084395 3.893589 5.559833 5.916673 11 12 13 14 15 11 H 0.000000 12 H 2.494867 0.000000 13 S 5.672106 4.376861 0.000000 14 O 5.330963 4.408319 1.423484 0.000000 15 O 7.017274 5.485811 1.425321 2.571068 0.000000 16 H 5.915864 5.559215 3.017352 3.664522 3.618343 17 H 6.026370 4.957169 2.483346 3.683357 2.735917 18 H 5.562415 3.699486 2.471231 3.668819 2.720661 19 H 4.778991 2.484116 2.951517 3.582839 3.550757 16 17 18 19 16 H 0.000000 17 H 1.795657 0.000000 18 H 3.740375 2.172839 0.000000 19 H 4.939719 3.731907 1.796672 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 -0.645242 -0.703770 0.670041 2 6 0 -0.663058 0.758042 0.627882 3 6 0 -1.818466 1.408980 0.019339 4 6 0 -2.857388 0.691665 -0.469856 5 6 0 -2.838161 -0.756866 -0.429527 6 6 0 -1.780927 -1.418002 0.098584 7 6 0 0.500990 -1.361853 1.039526 8 6 0 0.461914 1.466873 0.959420 9 1 0 -1.815380 2.498540 -0.009893 10 1 0 -3.729609 1.174952 -0.908919 11 1 0 -3.696793 -1.286906 -0.840462 12 1 0 -1.748745 -2.507061 0.129431 13 16 0 1.810156 -0.009940 -0.376068 14 8 0 1.415548 -0.074495 -1.742240 15 8 0 3.123281 0.013883 0.177715 16 1 0 0.563106 2.515685 0.705826 17 1 0 1.177346 1.165577 1.717904 18 1 0 1.191235 -1.005691 1.799340 19 1 0 0.627753 -2.421576 0.847611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947830 0.7017850 0.6557666 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 337.6599934702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\1st trans min to min\done pm6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000226 -0.000017 -0.000017 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.398291760712E-02 A.U. after 12 cycles NFock= 11 Conv=0.87D-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 0.000028752 0.000071086 -0.000004350 2 6 -0.000025420 -0.000009239 0.000000441 3 6 0.000036275 -0.000016132 -0.000002313 4 6 -0.000041889 -0.000008836 -0.000003764 5 6 0.000049625 -0.000009614 0.000006301 6 6 -0.000026742 -0.000037048 0.000003354 7 6 -0.001568119 0.000893020 0.002007068 8 6 0.000842433 0.000404091 0.001130764 9 1 -0.000016762 0.000010798 0.000000893 10 1 0.000004013 0.000004066 0.000004226 11 1 -0.000006807 0.000007727 -0.000007027 12 1 0.000010531 0.000010619 0.000000318 13 16 0.000666575 -0.001364459 -0.003033770 14 8 0.000000415 0.000026509 -0.000029643 15 8 0.000003777 -0.000041292 0.000006179 16 1 0.000015144 0.000000027 -0.000021224 17 1 0.000023345 0.000032659 -0.000027961 18 1 -0.000012047 0.000025308 -0.000033780 19 1 0.000016900 0.000000712 0.000004288 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033770 RMS 0.000606550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002559075 RMS 0.000318249 Search for a local minimum. Step number 20 out of a maximum of 96 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 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.73D-07 DEPred=-2.08D-07 R= 8.35D-01 Trust test= 8.35D-01 RLast= 3.37D-03 DXMaxT set to 1.86D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00708 0.01113 0.01212 0.01657 0.01709 Eigenvalues --- 0.01872 0.02067 0.02080 0.02136 0.02159 Eigenvalues --- 0.02194 0.02524 0.02879 0.03216 0.04513 Eigenvalues --- 0.05018 0.10528 0.12511 0.13631 0.15791 Eigenvalues --- 0.15959 0.16000 0.16048 0.16227 0.16589 Eigenvalues --- 0.19823 0.21919 0.22115 0.23904 0.25602 Eigenvalues --- 0.27909 0.33491 0.33666 0.33805 0.33861 Eigenvalues --- 0.35434 0.36365 0.37422 0.37781 0.39162 Eigenvalues --- 0.40051 0.41771 0.45331 0.46309 0.46676 Eigenvalues --- 0.48221 0.51504 0.64661 0.728061000.00000 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 --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.06900930D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87649 0.19378 -0.10154 -0.01427 0.04555 Iteration 1 RMS(Cart)= 0.00021518 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76378 0.00008 -0.00001 -0.00006 -0.00007 2.76371 R2 2.75568 -0.00001 -0.00001 -0.00005 -0.00006 2.75561 R3 2.59343 0.00002 0.00001 0.00002 0.00003 2.59346 R4 2.75733 0.00001 0.00001 -0.00002 -0.00001 2.75732 R5 2.58963 0.00008 0.00000 -0.00003 -0.00003 2.58960 R6 2.55862 -0.00001 0.00002 -0.00003 -0.00001 2.55861 R7 2.05972 -0.00002 0.00001 -0.00005 -0.00004 2.05968 R8 2.73863 -0.00005 0.00000 -0.00006 -0.00007 2.73856 R9 2.05895 0.00001 -0.00001 0.00001 0.00000 2.05895 R10 2.55899 -0.00001 0.00002 -0.00001 0.00001 2.55900 R11 2.05890 0.00001 0.00000 0.00002 0.00002 2.05892 R12 2.05975 -0.00001 0.00001 -0.00003 -0.00002 2.05972 R13 4.45009 0.00256 0.00000 0.00000 0.00000 4.45009 R14 2.05330 -0.00004 -0.00004 -0.00008 -0.00011 2.05318 R15 2.04921 -0.00002 0.00000 -0.00005 -0.00004 2.04917 R16 4.54410 0.00121 0.00000 0.00000 0.00000 4.54410 R17 2.04803 0.00002 0.00001 0.00003 0.00004 2.04807 R18 2.05096 -0.00003 -0.00004 -0.00008 -0.00012 2.05084 R19 2.69000 0.00004 -0.00001 0.00009 0.00007 2.69007 R20 2.69347 0.00004 0.00001 0.00008 0.00009 2.69355 R21 4.69284 0.00027 -0.00046 0.00025 -0.00020 4.69264 A1 2.05869 0.00000 0.00002 0.00004 0.00006 2.05875 A2 2.09119 0.00011 0.00000 -0.00004 -0.00004 2.09114 A3 2.11895 -0.00010 -0.00002 -0.00001 -0.00003 2.11892 A4 2.05733 -0.00004 0.00000 0.00001 0.00001 2.05734 A5 2.09443 0.00024 0.00002 0.00005 0.00006 2.09449 A6 2.11788 -0.00019 -0.00003 -0.00005 -0.00008 2.11780 A7 2.11993 0.00002 -0.00001 -0.00004 -0.00006 2.11987 A8 2.04306 0.00000 0.00001 0.00008 0.00009 2.04315 A9 2.12008 -0.00002 0.00000 -0.00004 -0.00004 2.12005 A10 2.10517 0.00001 0.00000 0.00002 0.00003 2.10520 A11 2.12336 -0.00001 0.00001 -0.00003 -0.00002 2.12334 A12 2.05465 0.00000 -0.00002 0.00001 -0.00001 2.05464 A13 2.10506 0.00000 0.00001 0.00002 0.00003 2.10509 A14 2.05478 0.00000 -0.00002 0.00001 -0.00001 2.05477 A15 2.12334 -0.00001 0.00001 -0.00003 -0.00003 2.12332 A16 2.11968 0.00001 -0.00002 -0.00005 -0.00007 2.11961 A17 2.04350 0.00001 0.00000 0.00009 0.00009 2.04359 A18 2.11988 -0.00002 0.00002 -0.00003 -0.00002 2.11986 A19 2.16719 0.00002 0.00002 0.00007 0.00009 2.16728 A20 2.11600 -0.00001 0.00004 -0.00005 -0.00002 2.11598 A21 1.94962 -0.00001 -0.00003 -0.00001 -0.00004 1.94959 A22 2.11836 -0.00009 0.00006 -0.00008 -0.00001 2.11835 A23 2.17320 0.00008 0.00005 0.00009 0.00015 2.17335 A24 1.95049 0.00000 -0.00001 0.00000 0.00000 1.95048 A25 2.25111 0.00001 0.00005 0.00002 0.00007 2.25118 A26 2.43424 0.00000 0.00042 -0.00033 0.00009 2.43433 A27 1.46986 -0.00001 -0.00039 0.00017 -0.00022 1.46965 A28 1.27668 0.00048 0.00021 -0.00011 0.00010 1.27678 D1 0.00267 0.00003 0.00007 0.00001 0.00008 0.00276 D2 -2.96521 0.00001 0.00015 -0.00002 0.00013 -2.96508 D3 2.96556 0.00005 0.00004 -0.00002 0.00001 2.96557 D4 -0.00233 0.00003 0.00012 -0.00006 0.00006 -0.00227 D5 -0.02595 0.00000 -0.00005 0.00004 -0.00001 -0.02596 D6 3.13213 0.00001 -0.00008 0.00005 -0.00002 3.13210 D7 -2.98584 -0.00005 -0.00002 0.00008 0.00006 -2.98578 D8 0.17223 -0.00004 -0.00005 0.00009 0.00005 0.17228 D9 0.63245 -0.00003 -0.00005 -0.00010 -0.00015 0.63230 D10 -2.87299 -0.00002 0.00001 -0.00005 -0.00003 -2.87302 D11 -2.69417 0.00000 -0.00008 -0.00013 -0.00021 -2.69438 D12 0.08358 0.00002 -0.00002 -0.00008 -0.00010 0.08348 D13 0.02201 -0.00004 -0.00004 0.00000 -0.00004 0.02197 D14 -3.13589 -0.00003 -0.00003 -0.00009 -0.00012 -3.13601 D15 2.98744 0.00003 -0.00012 0.00004 -0.00008 2.98736 D16 -0.17046 0.00003 -0.00011 -0.00004 -0.00015 -0.17062 D17 2.87135 0.00012 -0.00036 -0.00018 -0.00054 2.87081 D18 -0.59989 0.00011 0.00007 -0.00011 -0.00003 -0.59993 D19 -0.09039 0.00009 -0.00028 -0.00022 -0.00050 -0.09088 D20 2.72155 0.00008 0.00015 -0.00015 0.00001 2.72156 D21 -0.02421 0.00002 -0.00001 -0.00006 -0.00007 -0.02428 D22 3.12236 0.00001 -0.00003 -0.00013 -0.00016 3.12221 D23 3.13441 0.00001 -0.00002 0.00003 0.00000 3.13442 D24 -0.00220 0.00000 -0.00004 -0.00004 -0.00008 -0.00228 D25 0.00041 0.00001 0.00003 0.00012 0.00015 0.00056 D26 -3.13666 0.00000 0.00010 0.00010 0.00020 -3.13646 D27 3.13721 0.00002 0.00005 0.00018 0.00023 3.13744 D28 0.00014 0.00000 0.00012 0.00017 0.00029 0.00043 D29 0.02503 -0.00002 0.00000 -0.00011 -0.00011 0.02492 D30 -3.13377 -0.00002 0.00003 -0.00012 -0.00009 -3.13386 D31 -3.12127 0.00000 -0.00007 -0.00009 -0.00016 -3.12143 D32 0.00312 -0.00001 -0.00004 -0.00010 -0.00015 0.00298 D33 1.47504 0.00031 -0.00006 0.00006 0.00000 1.47504 D34 -1.96871 0.00028 0.00035 0.00011 0.00046 -1.96825 D35 2.69242 0.00000 0.00024 -0.00032 -0.00008 2.69235 D36 0.06710 -0.00001 -0.00016 0.00017 0.00001 0.06711 D37 2.66249 -0.00001 -0.00013 0.00002 -0.00011 2.66237 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000923 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-3.803097D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4625 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3724 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4591 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3704 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.354 -DE/DX = 0.0 ! ! R7 R(3,9) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4492 -DE/DX = -0.0001 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.09 -DE/DX = 0.0 ! ! R13 R(7,13) 2.3549 -DE/DX = 0.0026 ! ! R14 R(7,18) 1.0866 -DE/DX = 0.0 ! ! R15 R(7,19) 1.0844 -DE/DX = 0.0 ! ! R16 R(8,13) 2.4046 -DE/DX = 0.0012 ! ! R17 R(8,16) 1.0838 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0853 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4235 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4253 -DE/DX = 0.0 ! ! R21 R(13,17) 2.4833 -DE/DX = 0.0003 ! ! A1 A(2,1,6) 117.9543 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8161 -DE/DX = 0.0001 ! ! A3 A(6,1,7) 121.4066 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 117.8766 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.0018 -DE/DX = 0.0002 ! ! A6 A(3,2,8) 121.3456 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 121.4629 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.0585 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4719 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6175 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6594 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7226 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6108 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7301 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6586 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.449 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.0839 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4602 -DE/DX = 0.0 ! ! A19 A(1,7,18) 124.1708 -DE/DX = 0.0 ! ! A20 A(1,7,19) 121.238 -DE/DX = 0.0 ! ! A21 A(18,7,19) 111.7052 -DE/DX = 0.0 ! ! A22 A(2,8,16) 121.3732 -DE/DX = -0.0001 ! ! A23 A(2,8,17) 124.5153 -DE/DX = 0.0001 ! ! A24 A(16,8,17) 111.7547 -DE/DX = 0.0 ! ! A25 A(14,13,15) 128.9792 -DE/DX = 0.0 ! ! A26 A(14,13,17) 139.4716 -DE/DX = 0.0 ! ! A27 A(15,13,17) 84.2169 -DE/DX = 0.0 ! ! A28 A(8,17,13) 73.1483 -DE/DX = 0.0005 ! ! D1 D(6,1,2,3) 0.1532 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.8943 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.914 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1334 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4867 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.4576 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0761 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.8682 -DE/DX = 0.0 ! ! D9 D(2,1,7,18) 36.2366 -DE/DX = 0.0 ! ! D10 D(2,1,7,19) -164.6101 -DE/DX = 0.0 ! ! D11 D(6,1,7,18) -154.3645 -DE/DX = 0.0 ! ! D12 D(6,1,7,19) 4.7888 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 1.2612 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -179.6735 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 171.1678 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -9.7669 -DE/DX = 0.0 ! ! D17 D(1,2,8,16) 164.5163 -DE/DX = 0.0001 ! ! D18 D(1,2,8,17) -34.3713 -DE/DX = 0.0001 ! ! D19 D(3,2,8,16) -5.1789 -DE/DX = 0.0001 ! ! D20 D(3,2,8,17) 155.9335 -DE/DX = 0.0001 ! ! D21 D(2,3,4,5) -1.3873 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 178.8982 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) 179.5887 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.1258 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0235 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) -179.7174 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) 179.749 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) 0.0081 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 1.434 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) -179.5516 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) -178.8354 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) 0.1789 -DE/DX = 0.0 ! ! D33 D(2,8,17,13) 84.5137 -DE/DX = 0.0003 ! ! D34 D(16,8,17,13) -112.7985 -DE/DX = 0.0003 ! ! D35 D(14,13,15,17) 154.2644 -DE/DX = 0.0 ! ! D36 D(14,13,17,8) 3.8446 -DE/DX = 0.0 ! ! D37 D(15,13,17,8) 152.5493 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.285877 -0.727778 0.210959 2 6 0 -3.824925 -0.793109 0.229407 3 6 0 -3.084288 0.455808 0.085612 4 6 0 -3.720540 1.644814 -0.035455 5 6 0 -5.168216 1.708581 -0.055639 6 6 0 -5.909632 0.580054 0.046720 7 6 0 -6.019758 -1.884891 0.133824 8 6 0 -3.192551 -2.007516 0.172508 9 1 0 -1.996305 0.391039 0.095704 10 1 0 -3.170658 2.581125 -0.125256 11 1 0 -5.631065 2.689398 -0.159687 12 1 0 -6.998957 0.611225 0.025853 13 16 0 -4.657134 -2.709443 -1.600783 14 8 0 -4.625194 -1.863011 -2.744829 15 8 0 -4.729661 -4.131594 -1.539421 16 1 0 -2.137470 -2.083748 -0.063183 17 1 0 -3.571110 -2.919682 0.622584 18 1 0 -5.741533 -2.817390 0.617192 19 1 0 -7.072014 -1.867069 -0.127619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462528 0.000000 3 C 2.502714 1.459114 0.000000 4 C 2.853102 2.454489 1.353961 0.000000 5 C 2.453724 2.853793 2.435600 1.449220 0.000000 6 C 1.458242 2.502989 2.828341 2.435690 1.354159 7 C 1.372386 2.453246 3.754754 4.215907 3.697845 8 C 2.453818 1.370372 2.467233 3.696152 4.214818 9 H 3.476538 2.182644 1.089956 2.135917 3.438000 10 H 3.941577 3.455330 2.137499 1.089547 2.180922 11 H 3.454508 3.942257 3.396347 2.180985 1.089522 12 H 2.182163 3.476790 3.918209 3.438035 2.135988 13 S 2.757666 2.777498 3.916194 4.720912 4.708249 14 O 3.234492 3.260552 3.970228 4.523709 4.503652 15 O 3.867709 3.884943 5.137338 6.053687 6.041654 16 H 3.438935 2.144496 2.714397 4.050810 4.854610 17 H 2.813237 2.177457 3.452428 4.614105 4.942828 18 H 2.176953 2.814511 4.249393 4.941823 4.611486 19 H 2.145438 3.438669 4.619868 4.855326 4.051531 6 7 8 9 10 6 C 0.000000 7 C 2.468941 0.000000 8 C 3.754181 2.830130 0.000000 9 H 3.918195 4.622714 2.681412 0.000000 10 H 3.396445 5.303753 4.598345 2.494876 0.000000 11 H 2.137647 4.600147 5.302614 4.308035 2.463029 12 H 1.089971 2.683484 4.622558 5.007983 4.308041 13 S 3.886361 2.354886 2.404634 4.423919 5.690070 14 O 3.925696 3.198739 3.253337 4.478887 5.359868 15 O 5.109580 3.084116 3.131312 5.531644 7.034981 16 H 4.619213 3.892366 1.083770 2.483897 4.778323 17 H 4.248347 2.702879 1.085321 3.703847 5.565833 18 H 3.449104 1.086558 2.711263 4.959102 6.025329 19 H 2.714763 1.084395 3.893589 5.559833 5.916673 11 12 13 14 15 11 H 0.000000 12 H 2.494867 0.000000 13 S 5.672106 4.376861 0.000000 14 O 5.330963 4.408319 1.423484 0.000000 15 O 7.017274 5.485811 1.425321 2.571068 0.000000 16 H 5.915864 5.559215 3.017352 3.664522 3.618343 17 H 6.026370 4.957169 2.483346 3.683357 2.735917 18 H 5.562415 3.699486 2.471231 3.668819 2.720661 19 H 4.778991 2.484116 2.951517 3.582839 3.550757 16 17 18 19 16 H 0.000000 17 H 1.795657 0.000000 18 H 3.740375 2.172839 0.000000 19 H 4.939719 3.731907 1.796672 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 -0.645242 -0.703770 0.670041 2 6 0 -0.663058 0.758042 0.627882 3 6 0 -1.818466 1.408980 0.019339 4 6 0 -2.857388 0.691665 -0.469856 5 6 0 -2.838161 -0.756866 -0.429527 6 6 0 -1.780927 -1.418002 0.098584 7 6 0 0.500990 -1.361853 1.039526 8 6 0 0.461914 1.466873 0.959420 9 1 0 -1.815380 2.498540 -0.009893 10 1 0 -3.729609 1.174952 -0.908919 11 1 0 -3.696793 -1.286906 -0.840462 12 1 0 -1.748745 -2.507061 0.129431 13 16 0 1.810156 -0.009940 -0.376068 14 8 0 1.415548 -0.074495 -1.742240 15 8 0 3.123281 0.013883 0.177715 16 1 0 0.563106 2.515685 0.705826 17 1 0 1.177346 1.165577 1.717904 18 1 0 1.191235 -1.005691 1.799340 19 1 0 0.627753 -2.421576 0.847611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947830 0.7017850 0.6557666 ********************************************************************** 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 -- -1.17865 -1.10932 -1.09210 -1.03191 -0.99789 Alpha occ. eigenvalues -- -0.91078 -0.85853 -0.78204 -0.73671 -0.73090 Alpha occ. eigenvalues -- -0.64105 -0.62021 -0.60174 -0.55436 -0.55227 Alpha occ. eigenvalues -- -0.54161 -0.53739 -0.53257 -0.52148 -0.51165 Alpha occ. eigenvalues -- -0.48210 -0.46672 -0.44328 -0.43448 -0.43113 Alpha occ. eigenvalues -- -0.41510 -0.39990 -0.33154 -0.32764 Alpha virt. eigenvalues -- -0.05413 -0.01536 0.01675 0.02765 0.04557 Alpha virt. eigenvalues -- 0.08187 0.10261 0.13014 0.13371 0.14766 Alpha virt. eigenvalues -- 0.15918 0.17026 0.17634 0.18369 0.19669 Alpha virt. eigenvalues -- 0.19756 0.20212 0.20417 0.20818 0.21380 Alpha virt. eigenvalues -- 0.21499 0.21515 0.22065 0.29083 0.29469 Alpha virt. eigenvalues -- 0.30236 0.30415 0.33893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946449 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.947286 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172387 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125570 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124443 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172992 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412372 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.407184 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844445 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849679 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849739 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844306 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.679177 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.639302 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.668278 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834465 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824733 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823343 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.833850 Mulliken charges: 1 1 C 0.053551 2 C 0.052714 3 C -0.172387 4 C -0.125570 5 C -0.124443 6 C -0.172992 7 C -0.412372 8 C -0.407184 9 H 0.155555 10 H 0.150321 11 H 0.150261 12 H 0.155694 13 S 1.320823 14 O -0.639302 15 O -0.668278 16 H 0.165535 17 H 0.175267 18 H 0.176657 19 H 0.166150 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053551 2 C 0.052714 3 C -0.016831 4 C 0.024751 5 C 0.025818 6 C -0.017297 7 C -0.069566 8 C -0.066383 13 S 1.320823 14 O -0.639302 15 O -0.668278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2439 Y= 0.0980 Z= 1.9445 Tot= 3.7834 N-N= 3.376599934702D+02 E-N=-6.034221037801D+02 KE=-3.433981553906D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H8O2S1|TW2115|15-Nov-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-5.2858770654,-0.7277778518,0.210959 4124|C,-3.8249253451,-0.7931090991,0.2294066634|C,-3.0842884932,0.4558 076085,0.0856120541|C,-3.7205404956,1.6448140962,-0.0354551084|C,-5.16 8216491,1.7085810815,-0.0556393831|C,-5.9096317797,0.5800540922,0.0467 195042|C,-6.0197579829,-1.8848910204,0.1338236883|C,-3.1925505512,-2.0 075163529,0.172507786|H,-1.9963050325,0.3910389669,0.0957040727|H,-3.1 70658124,2.5811252594,-0.1252561844|H,-5.6310652275,2.6893982744,-0.15 96869771|H,-6.9989574926,0.6112248561,0.0258527861|S,-4.6571336238,-2. 7094426241,-1.6007826728|O,-4.6251940151,-1.8630112016,-2.7448289143|O ,-4.7296609254,-4.1315942941,-1.5394212321|H,-2.1374699198,-2.08374816 6,-0.0631828391|H,-3.5711096399,-2.9196815191,0.6225839954|H,-5.741532 8516,-2.8173895514,0.617191548|H,-7.0720140638,-1.8670693548,-0.127618 6892||Version=EM64W-G09RevD.01|State=1-A|HF=0.0039829|RMSD=8.670e-009| RMSF=6.065e-004|Dipole=0.058852,0.9270385,1.1630712|PG=C01 [X(C8H8O2S1 )]||@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 10 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 14:23:08 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\1st trans min to min\done pm6 min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.2858770654,-0.7277778518,0.2109594124 C,0,-3.8249253451,-0.7931090991,0.2294066634 C,0,-3.0842884932,0.4558076085,0.0856120541 C,0,-3.7205404956,1.6448140962,-0.0354551084 C,0,-5.168216491,1.7085810815,-0.0556393831 C,0,-5.9096317797,0.5800540922,0.0467195042 C,0,-6.0197579829,-1.8848910204,0.1338236883 C,0,-3.1925505512,-2.0075163529,0.172507786 H,0,-1.9963050325,0.3910389669,0.0957040727 H,0,-3.170658124,2.5811252594,-0.1252561844 H,0,-5.6310652275,2.6893982744,-0.1596869771 H,0,-6.9989574926,0.6112248561,0.0258527861 S,0,-4.6571336238,-2.7094426241,-1.6007826728 O,0,-4.6251940151,-1.8630112016,-2.7448289143 O,0,-4.7296609254,-4.1315942941,-1.5394212321 H,0,-2.1374699198,-2.083748166,-0.0631828391 H,0,-3.5711096399,-2.9196815191,0.6225839954 H,0,-5.7415328516,-2.8173895514,0.617191548 H,0,-7.0720140638,-1.8670693548,-0.1276186892 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4625 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3724 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4591 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3704 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.354 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4492 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 2.3549 frozen, calculate D2E/DX2 analyt! ! R14 R(7,18) 1.0866 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0844 calculate D2E/DX2 analytically ! ! R16 R(8,13) 2.4046 frozen, calculate D2E/DX2 analyt! ! R17 R(8,16) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.0853 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4235 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4253 calculate D2E/DX2 analytically ! ! R21 R(13,17) 2.4833 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9543 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8161 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4066 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8766 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.0018 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3456 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4629 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.0585 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4719 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6175 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6594 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7226 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6108 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7301 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6586 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.449 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.0839 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4602 calculate D2E/DX2 analytically ! ! A19 A(1,7,18) 124.1708 calculate D2E/DX2 analytically ! ! A20 A(1,7,19) 121.238 calculate D2E/DX2 analytically ! ! A21 A(18,7,19) 111.7052 calculate D2E/DX2 analytically ! ! A22 A(2,8,16) 121.3732 calculate D2E/DX2 analytically ! ! A23 A(2,8,17) 124.5153 calculate D2E/DX2 analytically ! ! A24 A(16,8,17) 111.7547 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 128.9792 calculate D2E/DX2 analytically ! ! A26 A(14,13,17) 139.4716 calculate D2E/DX2 analytically ! ! A27 A(15,13,17) 84.2169 calculate D2E/DX2 analytically ! ! A28 A(8,17,13) 73.1483 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1532 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.8943 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.914 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1334 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4867 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.4576 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0761 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.8682 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,18) 36.2366 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,19) -164.6101 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,18) -154.3645 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,19) 4.7888 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 1.2612 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -179.6735 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) 171.1678 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) -9.7669 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,16) 164.5163 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,17) -34.3713 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,16) -5.1789 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,17) 155.9335 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -1.3873 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) 178.8982 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) 179.5887 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) -0.1258 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0235 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,11) -179.7174 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,6) 179.749 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,11) 0.0081 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 1.434 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,12) -179.5516 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) -178.8354 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) 0.1789 calculate D2E/DX2 analytically ! ! D33 D(2,8,17,13) 84.5137 calculate D2E/DX2 analytically ! ! D34 D(16,8,17,13) -112.7985 calculate D2E/DX2 analytically ! ! D35 D(14,13,15,17) 154.2644 calculate D2E/DX2 analytically ! ! D36 D(14,13,17,8) 3.8446 calculate D2E/DX2 analytically ! ! D37 D(15,13,17,8) 152.5493 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 -5.285877 -0.727778 0.210959 2 6 0 -3.824925 -0.793109 0.229407 3 6 0 -3.084288 0.455808 0.085612 4 6 0 -3.720540 1.644814 -0.035455 5 6 0 -5.168216 1.708581 -0.055639 6 6 0 -5.909632 0.580054 0.046720 7 6 0 -6.019758 -1.884891 0.133824 8 6 0 -3.192551 -2.007516 0.172508 9 1 0 -1.996305 0.391039 0.095704 10 1 0 -3.170658 2.581125 -0.125256 11 1 0 -5.631065 2.689398 -0.159687 12 1 0 -6.998957 0.611225 0.025853 13 16 0 -4.657134 -2.709443 -1.600783 14 8 0 -4.625194 -1.863011 -2.744829 15 8 0 -4.729661 -4.131594 -1.539421 16 1 0 -2.137470 -2.083748 -0.063183 17 1 0 -3.571110 -2.919682 0.622584 18 1 0 -5.741533 -2.817390 0.617192 19 1 0 -7.072014 -1.867069 -0.127619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462528 0.000000 3 C 2.502714 1.459114 0.000000 4 C 2.853102 2.454489 1.353961 0.000000 5 C 2.453724 2.853793 2.435600 1.449220 0.000000 6 C 1.458242 2.502989 2.828341 2.435690 1.354159 7 C 1.372386 2.453246 3.754754 4.215907 3.697845 8 C 2.453818 1.370372 2.467233 3.696152 4.214818 9 H 3.476538 2.182644 1.089956 2.135917 3.438000 10 H 3.941577 3.455330 2.137499 1.089547 2.180922 11 H 3.454508 3.942257 3.396347 2.180985 1.089522 12 H 2.182163 3.476790 3.918209 3.438035 2.135988 13 S 2.757666 2.777498 3.916194 4.720912 4.708249 14 O 3.234492 3.260552 3.970228 4.523709 4.503652 15 O 3.867709 3.884943 5.137338 6.053687 6.041654 16 H 3.438935 2.144496 2.714397 4.050810 4.854610 17 H 2.813237 2.177457 3.452428 4.614105 4.942828 18 H 2.176953 2.814511 4.249393 4.941823 4.611486 19 H 2.145438 3.438669 4.619868 4.855326 4.051531 6 7 8 9 10 6 C 0.000000 7 C 2.468941 0.000000 8 C 3.754181 2.830130 0.000000 9 H 3.918195 4.622714 2.681412 0.000000 10 H 3.396445 5.303753 4.598345 2.494876 0.000000 11 H 2.137647 4.600147 5.302614 4.308035 2.463029 12 H 1.089971 2.683484 4.622558 5.007983 4.308041 13 S 3.886361 2.354886 2.404634 4.423919 5.690070 14 O 3.925696 3.198739 3.253337 4.478887 5.359868 15 O 5.109580 3.084116 3.131312 5.531644 7.034981 16 H 4.619213 3.892366 1.083770 2.483897 4.778323 17 H 4.248347 2.702879 1.085321 3.703847 5.565833 18 H 3.449104 1.086558 2.711263 4.959102 6.025329 19 H 2.714763 1.084395 3.893589 5.559833 5.916673 11 12 13 14 15 11 H 0.000000 12 H 2.494867 0.000000 13 S 5.672106 4.376861 0.000000 14 O 5.330963 4.408319 1.423484 0.000000 15 O 7.017274 5.485811 1.425321 2.571068 0.000000 16 H 5.915864 5.559215 3.017352 3.664522 3.618343 17 H 6.026370 4.957169 2.483346 3.683357 2.735917 18 H 5.562415 3.699486 2.471231 3.668819 2.720661 19 H 4.778991 2.484116 2.951517 3.582839 3.550757 16 17 18 19 16 H 0.000000 17 H 1.795657 0.000000 18 H 3.740375 2.172839 0.000000 19 H 4.939719 3.731907 1.796672 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 -0.645242 -0.703770 0.670041 2 6 0 -0.663058 0.758042 0.627882 3 6 0 -1.818466 1.408980 0.019339 4 6 0 -2.857388 0.691665 -0.469856 5 6 0 -2.838161 -0.756866 -0.429527 6 6 0 -1.780927 -1.418002 0.098584 7 6 0 0.500990 -1.361853 1.039526 8 6 0 0.461914 1.466873 0.959420 9 1 0 -1.815380 2.498540 -0.009893 10 1 0 -3.729609 1.174952 -0.908919 11 1 0 -3.696793 -1.286906 -0.840462 12 1 0 -1.748745 -2.507061 0.129431 13 16 0 1.810156 -0.009940 -0.376068 14 8 0 1.415548 -0.074495 -1.742240 15 8 0 3.123281 0.013883 0.177715 16 1 0 0.563106 2.515685 0.705826 17 1 0 1.177346 1.165577 1.717904 18 1 0 1.191235 -1.005691 1.799340 19 1 0 0.627753 -2.421576 0.847611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947830 0.7017850 0.6557666 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 337.6599934702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\1st trans min to min\done pm6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.398291760666E-02 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.29D-01 Max=4.42D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.47D-02 Max=7.69D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.31D-02 Max=1.54D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.80D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.27D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.88D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.80D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.72D-05 Max=2.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=6.41D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.87D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.75D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=8.20D-08 Max=8.24D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.85D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.53D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 109.02 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 -- -1.17865 -1.10932 -1.09210 -1.03191 -0.99789 Alpha occ. eigenvalues -- -0.91078 -0.85853 -0.78204 -0.73671 -0.73090 Alpha occ. eigenvalues -- -0.64105 -0.62021 -0.60174 -0.55436 -0.55227 Alpha occ. eigenvalues -- -0.54161 -0.53739 -0.53257 -0.52148 -0.51165 Alpha occ. eigenvalues -- -0.48210 -0.46672 -0.44328 -0.43448 -0.43113 Alpha occ. eigenvalues -- -0.41510 -0.39990 -0.33154 -0.32764 Alpha virt. eigenvalues -- -0.05413 -0.01536 0.01675 0.02765 0.04557 Alpha virt. eigenvalues -- 0.08187 0.10261 0.13014 0.13371 0.14766 Alpha virt. eigenvalues -- 0.15918 0.17026 0.17634 0.18369 0.19669 Alpha virt. eigenvalues -- 0.19756 0.20212 0.20417 0.20818 0.21380 Alpha virt. eigenvalues -- 0.21499 0.21515 0.22065 0.29083 0.29469 Alpha virt. eigenvalues -- 0.30236 0.30415 0.33893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946449 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.947286 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172387 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125570 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124443 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172992 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412372 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.407184 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844445 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849679 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849739 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844306 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.679177 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.639302 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.668278 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834465 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824733 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823343 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.833850 Mulliken charges: 1 1 C 0.053551 2 C 0.052714 3 C -0.172387 4 C -0.125570 5 C -0.124443 6 C -0.172992 7 C -0.412372 8 C -0.407184 9 H 0.155555 10 H 0.150321 11 H 0.150261 12 H 0.155694 13 S 1.320823 14 O -0.639302 15 O -0.668278 16 H 0.165535 17 H 0.175267 18 H 0.176657 19 H 0.166150 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053551 2 C 0.052714 3 C -0.016831 4 C 0.024751 5 C 0.025818 6 C -0.017297 7 C -0.069566 8 C -0.066383 13 S 1.320823 14 O -0.639302 15 O -0.668278 APT charges: 1 1 C -0.072458 2 C -0.065327 3 C -0.171364 4 C -0.157727 5 C -0.158172 6 C -0.172248 7 C -0.292324 8 C -0.282245 9 H 0.179442 10 H 0.189973 11 H 0.190280 12 H 0.178628 13 S 1.655142 14 O -0.781360 15 O -0.938853 16 H 0.220970 17 H 0.126145 18 H 0.129000 19 H 0.222464 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.072458 2 C -0.065327 3 C 0.008079 4 C 0.032247 5 C 0.032108 6 C 0.006380 7 C 0.059140 8 C 0.064869 13 S 1.655142 14 O -0.781360 15 O -0.938853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2439 Y= 0.0980 Z= 1.9445 Tot= 3.7834 N-N= 3.376599934702D+02 E-N=-6.034221037745D+02 KE=-3.433981553651D+01 Exact polarizability: 158.629 -0.395 107.073 21.251 0.370 61.358 Approx polarizability: 129.246 1.192 82.173 28.637 0.299 56.507 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 --- -443.5842 -20.2969 -11.9203 -8.1777 -0.0273 -0.0186 Low frequencies --- 0.1115 71.7426 75.8758 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.1238295 82.1848076 29.6368324 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 -- -443.5842 71.7288 75.8693 Red. masses -- 5.8689 7.4437 6.3787 Frc consts -- 0.6804 0.0226 0.0216 IR Inten -- 7.0469 3.0612 2.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.03 -0.02 0.01 -0.12 -0.04 -0.04 0.02 2 6 -0.03 -0.05 -0.03 -0.04 0.01 -0.07 0.02 -0.04 -0.09 3 6 0.02 -0.01 0.02 -0.13 0.02 0.11 0.07 -0.05 -0.18 4 6 -0.01 -0.02 0.01 -0.20 0.03 0.24 -0.01 -0.04 -0.04 5 6 -0.01 0.02 0.01 -0.15 0.02 0.13 -0.13 -0.04 0.19 6 6 0.02 0.01 0.02 -0.05 0.02 -0.07 -0.14 -0.04 0.20 7 6 0.23 0.15 -0.25 -0.01 0.01 -0.16 -0.05 -0.07 -0.01 8 6 0.22 -0.16 -0.23 -0.04 0.03 -0.12 0.03 -0.06 -0.10 9 1 0.02 -0.01 0.02 -0.16 0.02 0.16 0.16 -0.05 -0.37 10 1 0.01 0.01 0.01 -0.28 0.03 0.41 0.02 -0.04 -0.09 11 1 0.01 -0.01 0.01 -0.19 0.03 0.21 -0.21 -0.03 0.35 12 1 0.02 0.01 0.02 0.00 0.02 -0.17 -0.22 -0.04 0.36 13 16 -0.15 0.00 0.17 0.09 -0.02 -0.04 0.04 0.03 -0.01 14 8 0.02 0.01 0.08 0.36 -0.19 -0.11 0.14 0.40 -0.06 15 8 -0.04 0.00 -0.03 -0.02 0.09 0.22 -0.01 -0.15 0.09 16 1 0.29 -0.21 -0.39 -0.08 0.04 -0.10 0.08 -0.08 -0.15 17 1 -0.13 0.04 0.19 0.01 0.04 -0.16 -0.04 -0.03 -0.01 18 1 -0.14 -0.05 0.18 -0.02 -0.02 -0.12 0.03 -0.06 -0.10 19 1 0.27 0.18 -0.40 0.00 0.02 -0.20 -0.11 -0.08 0.03 4 5 6 A A A Frequencies -- 94.5944 145.7294 161.6330 Red. masses -- 6.4205 10.4410 4.2895 Frc consts -- 0.0338 0.1306 0.0660 IR Inten -- 4.6021 4.6730 21.5834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 0.02 -0.05 -0.01 -0.17 0.03 0.02 -0.05 2 6 0.06 -0.10 0.01 -0.04 -0.01 -0.16 -0.03 0.02 0.05 3 6 0.16 -0.01 -0.09 -0.07 -0.01 -0.12 0.03 0.00 -0.11 4 6 0.10 0.07 -0.07 -0.18 0.01 0.09 0.04 -0.01 -0.10 5 6 -0.08 0.07 0.05 -0.19 0.01 0.10 -0.04 -0.01 0.10 6 6 -0.15 -0.01 0.09 -0.08 0.00 -0.12 -0.03 0.00 0.11 7 6 -0.08 -0.18 -0.03 -0.09 -0.02 -0.05 0.12 0.04 -0.24 8 6 0.09 -0.17 0.06 -0.08 -0.01 -0.04 -0.12 0.05 0.25 9 1 0.28 -0.01 -0.17 -0.01 -0.01 -0.21 0.08 0.00 -0.23 10 1 0.17 0.14 -0.15 -0.24 0.02 0.23 0.11 -0.03 -0.25 11 1 -0.15 0.14 0.11 -0.26 0.01 0.24 -0.10 -0.02 0.24 12 1 -0.27 -0.01 0.18 -0.05 0.00 -0.20 -0.08 0.01 0.23 13 16 -0.01 0.01 -0.01 0.21 0.00 0.17 0.00 0.10 -0.01 14 8 0.00 -0.12 0.00 -0.18 0.00 0.28 0.01 -0.16 0.00 15 8 -0.02 0.45 -0.01 0.39 0.03 -0.26 0.00 -0.13 0.00 16 1 0.17 -0.17 0.08 -0.06 -0.01 -0.02 -0.14 0.09 0.40 17 1 0.01 -0.22 0.12 -0.16 -0.01 0.03 -0.12 -0.06 0.20 18 1 0.01 -0.22 -0.10 -0.17 -0.02 0.02 0.11 -0.07 -0.18 19 1 -0.16 -0.18 -0.06 -0.08 -0.02 -0.04 0.14 0.07 -0.39 7 8 9 A A A Frequencies -- 224.4155 236.8214 285.0500 Red. masses -- 5.3163 11.2519 3.9221 Frc consts -- 0.1577 0.3718 0.1878 IR Inten -- 5.7925 72.3245 26.9532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 0.15 -0.06 -0.10 0.06 -0.03 0.00 -0.01 2 6 -0.13 0.00 0.16 0.02 -0.10 -0.01 -0.03 -0.01 -0.02 3 6 -0.14 0.00 0.17 0.03 -0.04 0.08 0.04 0.01 -0.11 4 6 0.01 0.00 -0.15 0.00 0.02 0.04 -0.04 0.00 0.06 5 6 0.01 0.00 -0.14 0.00 0.02 -0.09 -0.03 0.00 0.05 6 6 -0.14 0.01 0.18 -0.08 -0.04 -0.01 0.04 -0.01 -0.11 7 6 -0.03 0.05 -0.04 -0.15 -0.14 0.19 -0.01 0.13 0.18 8 6 -0.05 -0.04 -0.02 0.14 -0.16 -0.21 0.00 -0.12 0.17 9 1 -0.24 0.01 0.36 0.04 -0.04 0.18 0.12 0.00 -0.26 10 1 0.10 -0.01 -0.33 0.00 0.07 0.11 -0.07 0.00 0.12 11 1 0.10 -0.01 -0.31 0.03 0.06 -0.22 -0.06 0.01 0.10 12 1 -0.23 0.02 0.38 -0.12 -0.04 -0.05 0.13 -0.02 -0.27 13 16 0.05 -0.03 0.01 0.01 0.45 -0.01 -0.09 0.00 0.02 14 8 0.21 0.02 -0.05 0.03 -0.23 0.01 0.21 0.00 -0.08 15 8 0.15 0.01 -0.19 0.03 -0.23 -0.02 0.01 -0.01 -0.18 16 1 -0.03 -0.06 -0.10 0.19 -0.19 -0.37 0.12 -0.10 0.31 17 1 -0.02 -0.01 -0.03 0.00 -0.04 0.00 -0.15 -0.26 0.26 18 1 -0.02 0.02 -0.02 0.01 -0.05 -0.03 -0.15 0.28 0.24 19 1 -0.01 0.07 -0.13 -0.18 -0.15 0.28 0.11 0.12 0.33 10 11 12 A A A Frequencies -- 362.8818 409.3846 440.9189 Red. masses -- 3.6104 2.5281 2.6454 Frc consts -- 0.2801 0.2496 0.3030 IR Inten -- 42.3053 0.5440 1.3185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 -0.03 0.14 0.05 0.00 0.10 -0.06 2 6 -0.05 -0.01 -0.04 0.03 0.14 -0.06 -0.02 0.11 0.09 3 6 -0.06 0.02 0.03 -0.03 0.02 -0.08 -0.08 0.01 0.09 4 6 -0.03 0.00 -0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.13 5 6 -0.03 0.00 -0.03 0.06 -0.09 -0.09 -0.07 -0.07 0.14 6 6 -0.06 -0.02 0.03 0.03 0.03 0.08 0.08 0.01 -0.10 7 6 0.07 0.22 0.03 -0.11 -0.05 -0.07 -0.11 -0.03 0.01 8 6 0.07 -0.22 0.05 0.11 -0.04 0.07 0.11 -0.03 -0.02 9 1 -0.09 0.02 0.11 -0.12 0.02 -0.15 -0.18 0.01 0.10 10 1 -0.03 -0.01 -0.04 -0.20 -0.13 0.31 0.22 -0.11 -0.48 11 1 -0.03 0.00 -0.04 0.20 -0.14 -0.30 -0.22 -0.09 0.48 12 1 -0.09 -0.01 0.11 0.12 0.03 0.15 0.22 0.01 -0.18 13 16 0.11 0.00 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 14 8 -0.13 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.01 0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.28 -0.21 0.20 0.35 -0.05 0.16 0.23 -0.04 0.01 17 1 -0.05 -0.46 0.08 -0.06 -0.25 0.16 0.10 -0.13 -0.04 18 1 -0.06 0.46 0.05 0.06 -0.26 -0.13 -0.09 -0.14 0.04 19 1 0.27 0.23 0.20 -0.34 -0.06 -0.18 -0.21 -0.03 -0.06 13 14 15 A A A Frequencies -- 447.1208 484.8902 557.7761 Red. masses -- 2.9432 4.8038 6.7867 Frc consts -- 0.3467 0.6655 1.2440 IR Inten -- 45.3207 0.4546 1.1268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.23 0.18 -0.02 0.08 -0.16 -0.02 -0.05 2 6 -0.10 -0.01 0.22 -0.17 -0.03 -0.10 -0.16 0.01 -0.05 3 6 0.05 -0.03 -0.12 -0.17 0.11 -0.05 0.04 0.35 0.00 4 6 -0.04 0.01 0.04 -0.14 0.12 -0.10 0.25 0.03 0.13 5 6 -0.03 0.01 0.02 0.14 0.13 0.10 0.25 -0.02 0.13 6 6 0.05 0.02 -0.10 0.16 0.11 0.05 0.05 -0.35 0.02 7 6 0.01 0.02 -0.04 0.12 -0.17 0.06 -0.14 0.05 -0.09 8 6 -0.02 -0.03 -0.04 -0.12 -0.17 -0.05 -0.14 -0.05 -0.08 9 1 0.26 -0.04 -0.50 -0.10 0.10 0.04 0.06 0.33 -0.05 10 1 -0.01 0.02 -0.02 -0.17 -0.03 -0.18 0.14 -0.20 0.06 11 1 0.04 0.00 -0.09 0.17 -0.02 0.19 0.14 0.20 0.04 12 1 0.22 0.02 -0.48 0.07 0.10 0.00 0.06 -0.33 -0.02 13 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 8 0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.04 -0.10 -0.32 0.09 -0.19 0.01 -0.12 -0.06 -0.10 17 1 -0.01 0.10 -0.01 -0.27 -0.35 0.04 -0.15 -0.06 -0.08 18 1 0.03 -0.09 -0.01 0.28 -0.34 -0.01 -0.16 0.05 -0.08 19 1 0.07 0.07 -0.30 -0.09 -0.19 0.02 -0.12 0.05 -0.10 16 17 18 A A A Frequencies -- 708.1440 722.8044 741.6605 Red. masses -- 3.0499 1.1282 1.0864 Frc consts -- 0.9011 0.3473 0.3521 IR Inten -- 0.0758 2.6546 0.7963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.02 0.26 -0.01 0.00 0.03 -0.01 0.00 0.02 2 6 0.12 -0.04 -0.26 0.01 0.00 -0.01 0.01 0.00 -0.02 3 6 0.00 -0.02 0.04 -0.02 0.01 0.01 0.00 0.00 -0.02 4 6 0.04 0.00 -0.06 -0.02 0.01 0.01 -0.01 0.00 -0.01 5 6 -0.04 0.01 0.06 -0.01 0.00 0.02 0.02 0.01 -0.01 6 6 0.00 -0.02 -0.04 -0.01 -0.01 0.02 0.01 0.00 0.00 7 6 0.02 0.04 -0.03 0.02 0.01 -0.03 -0.02 -0.01 0.06 8 6 -0.02 0.04 0.04 0.03 -0.02 -0.05 0.01 0.00 -0.02 9 1 -0.22 0.00 0.55 0.08 0.00 -0.20 -0.02 0.00 0.05 10 1 0.05 0.03 -0.05 0.07 -0.01 -0.19 -0.06 0.00 0.10 11 1 -0.06 0.03 0.09 0.09 0.00 -0.18 -0.03 0.00 0.11 12 1 0.20 -0.02 -0.50 0.09 -0.01 -0.20 -0.06 0.00 0.15 13 16 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.01 -0.01 14 8 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.05 0.04 0.08 -0.27 0.15 0.54 -0.13 0.08 0.26 17 1 -0.21 -0.02 0.19 0.36 -0.20 -0.43 0.15 -0.10 -0.19 18 1 0.15 -0.06 -0.11 0.14 0.05 -0.15 -0.36 -0.20 0.44 19 1 -0.02 0.05 -0.17 -0.08 -0.03 0.15 0.28 0.14 -0.57 19 20 21 A A A Frequencies -- 813.5235 820.2725 857.5211 Red. masses -- 1.2601 5.6158 2.8138 Frc consts -- 0.4914 2.2263 1.2191 IR Inten -- 72.6028 2.4967 6.5743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.05 0.11 0.01 0.05 -0.03 0.13 -0.06 2 6 -0.02 0.00 0.05 -0.11 0.01 -0.06 -0.03 -0.14 -0.05 3 6 0.03 0.00 -0.06 0.06 0.22 0.03 0.10 -0.14 0.06 4 6 0.02 0.00 -0.05 0.27 -0.16 0.14 0.05 -0.02 0.03 5 6 0.02 0.00 -0.05 -0.27 -0.17 -0.13 0.05 0.03 0.03 6 6 0.03 0.00 -0.06 -0.07 0.21 -0.04 0.09 0.15 0.05 7 6 0.00 0.03 -0.02 0.14 -0.05 0.08 -0.10 0.10 -0.03 8 6 0.00 -0.03 -0.02 -0.13 -0.06 -0.07 -0.10 -0.11 -0.02 9 1 -0.12 0.01 0.26 -0.06 0.20 -0.10 0.21 -0.13 0.09 10 1 -0.24 0.01 0.49 0.30 -0.04 0.13 0.15 0.10 -0.02 11 1 -0.24 0.01 0.49 -0.28 -0.06 -0.16 0.15 -0.10 -0.01 12 1 -0.12 0.01 0.25 0.06 0.20 0.07 0.21 0.15 0.09 13 16 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 14 8 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 1 -0.13 0.02 0.10 -0.06 -0.03 0.09 -0.52 -0.04 0.02 17 1 0.18 -0.03 -0.18 -0.22 -0.26 -0.06 -0.13 0.14 0.07 18 1 0.21 0.03 -0.21 0.21 -0.25 0.09 -0.13 -0.14 0.08 19 1 -0.15 -0.02 0.14 0.07 -0.04 -0.10 -0.52 0.03 0.02 22 23 24 A A A Frequencies -- 894.5358 944.5635 955.2326 Red. masses -- 1.4717 1.5171 1.6169 Frc consts -- 0.6938 0.7975 0.8692 IR Inten -- 1.0996 5.6546 7.0198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 0.01 -0.01 -0.04 -0.01 0.05 2 6 0.03 -0.01 -0.06 0.02 -0.01 -0.01 0.04 -0.02 -0.05 3 6 -0.03 -0.02 0.10 -0.02 0.06 -0.05 -0.04 0.09 -0.01 4 6 -0.03 0.01 0.06 -0.04 0.02 0.02 -0.02 -0.02 0.04 5 6 0.03 0.01 -0.06 -0.04 -0.02 0.02 0.01 -0.02 -0.03 6 6 0.03 -0.03 -0.09 -0.02 -0.07 -0.05 0.04 0.09 0.00 7 6 0.01 0.03 0.01 0.05 0.07 0.07 -0.04 -0.08 -0.07 8 6 -0.01 0.03 -0.01 0.05 -0.06 0.07 0.04 -0.07 0.08 9 1 0.27 -0.04 -0.48 -0.13 0.06 0.15 -0.06 0.07 -0.10 10 1 0.16 0.03 -0.31 0.03 -0.05 -0.21 0.03 -0.14 -0.21 11 1 -0.17 0.04 0.31 0.04 0.04 -0.22 -0.01 -0.13 0.18 12 1 -0.28 -0.02 0.48 -0.13 -0.06 0.15 0.04 0.08 0.13 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 16 1 0.10 0.02 0.06 -0.30 -0.06 -0.21 -0.32 -0.07 -0.22 17 1 -0.14 -0.08 0.08 0.28 0.39 -0.01 0.29 0.39 -0.03 18 1 0.15 -0.09 -0.08 0.31 -0.40 0.01 -0.29 0.39 -0.01 19 1 -0.11 0.02 -0.06 -0.32 0.04 -0.20 0.33 -0.05 0.21 25 26 27 A A A Frequencies -- 957.8680 976.8806 985.6960 Red. masses -- 1.6471 3.3161 1.6945 Frc consts -- 0.8904 1.8645 0.9700 IR Inten -- 15.8882 199.3675 0.0280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.03 0.02 -0.04 -0.01 0.00 0.03 2 6 -0.01 0.01 0.02 0.03 -0.02 -0.04 0.01 -0.01 -0.03 3 6 0.06 -0.04 -0.08 -0.03 0.00 0.07 -0.05 0.02 0.08 4 6 -0.02 0.00 0.07 0.02 0.01 -0.04 0.06 -0.01 -0.13 5 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 0.03 -0.08 -0.03 0.00 0.07 0.05 0.01 -0.08 7 6 -0.04 -0.01 -0.02 -0.03 0.05 0.05 -0.01 -0.01 -0.01 8 6 -0.04 0.01 -0.02 -0.02 -0.05 0.06 0.01 -0.01 0.01 9 1 -0.18 -0.02 0.45 0.18 -0.01 -0.29 0.15 0.00 -0.33 10 1 0.19 0.02 -0.32 -0.08 0.01 0.16 -0.26 -0.01 0.51 11 1 0.20 -0.02 -0.33 -0.08 -0.01 0.16 0.26 -0.03 -0.50 12 1 -0.19 0.03 0.44 0.18 0.00 -0.29 -0.15 0.02 0.33 13 16 0.01 0.00 -0.01 0.05 0.00 -0.05 0.00 0.00 0.00 14 8 0.03 0.00 0.08 0.08 0.01 0.23 0.00 0.00 0.00 15 8 -0.06 0.00 -0.04 -0.22 -0.01 -0.11 0.00 0.00 0.00 16 1 0.18 -0.03 -0.03 0.02 -0.15 -0.39 -0.05 0.00 -0.02 17 1 0.01 -0.22 -0.14 0.24 0.06 -0.18 0.02 0.07 0.03 18 1 0.03 0.19 -0.16 0.25 -0.05 -0.18 -0.02 0.07 -0.03 19 1 0.16 0.04 -0.05 0.04 0.13 -0.40 0.05 0.00 0.02 28 29 30 A A A Frequencies -- 1029.0609 1050.7344 1102.6093 Red. masses -- 1.6069 1.2025 1.8106 Frc consts -- 1.0026 0.7822 1.2969 IR Inten -- 32.6224 1.9959 3.1403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 -0.01 0.00 0.03 0.01 0.04 0.01 2 6 -0.01 0.00 0.04 0.00 0.00 -0.03 0.01 -0.04 0.01 3 6 -0.01 0.03 -0.02 0.00 -0.01 0.00 0.02 0.06 0.01 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 0.15 -0.04 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.15 -0.03 6 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.02 -0.06 0.01 7 6 0.06 -0.02 -0.04 0.06 0.02 -0.06 0.00 -0.01 -0.01 8 6 0.07 0.01 -0.05 -0.05 0.03 0.06 -0.01 0.01 -0.01 9 1 -0.09 0.03 0.04 0.02 -0.01 -0.01 0.53 0.07 0.27 10 1 -0.02 -0.05 -0.03 0.01 0.03 0.02 0.01 0.31 0.00 11 1 -0.02 0.04 -0.03 -0.01 0.03 -0.02 0.02 -0.31 0.01 12 1 -0.08 -0.03 0.04 -0.04 -0.01 0.01 0.53 -0.04 0.28 13 16 0.05 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.10 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 -0.28 0.15 0.37 0.28 -0.10 -0.29 0.05 0.01 0.03 17 1 -0.32 0.21 0.39 0.30 -0.21 -0.36 -0.04 -0.03 0.01 18 1 -0.27 -0.17 0.34 -0.34 -0.21 0.41 -0.05 0.03 0.02 19 1 -0.23 -0.12 0.33 -0.30 -0.11 0.34 0.04 -0.01 0.03 31 32 33 A A A Frequencies -- 1164.7242 1193.3728 1224.5163 Red. masses -- 1.3549 1.0581 17.6273 Frc consts -- 1.0829 0.8878 15.5727 IR Inten -- 11.4305 1.7728 219.9793 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.01 0.02 0.01 0.01 0.00 -0.01 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 0.01 -0.01 7 6 0.01 -0.05 -0.01 0.01 0.01 0.00 -0.02 0.00 0.00 8 6 -0.01 -0.05 0.01 0.01 -0.01 0.00 -0.02 -0.01 0.00 9 1 -0.30 -0.06 -0.15 -0.26 0.01 -0.13 0.01 -0.01 0.02 10 1 0.23 0.52 0.10 0.26 0.58 0.11 -0.01 -0.02 0.01 11 1 -0.25 0.50 -0.13 0.27 -0.56 0.14 -0.01 0.02 0.00 12 1 0.30 -0.05 0.15 -0.26 -0.03 -0.13 0.00 0.01 0.02 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.02 0.38 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.03 -0.53 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.01 -0.20 16 1 -0.18 -0.03 -0.07 -0.03 0.00 0.00 0.06 -0.02 -0.02 17 1 0.03 0.05 0.00 0.01 0.04 0.01 0.13 -0.11 -0.19 18 1 -0.03 0.05 0.00 0.01 -0.04 0.01 0.14 0.13 -0.21 19 1 0.18 -0.03 0.07 -0.03 0.00 0.00 0.06 0.02 -0.03 34 35 36 A A A Frequencies -- 1268.5398 1305.1950 1315.4390 Red. masses -- 1.3257 1.1492 1.1710 Frc consts -- 1.2570 1.1534 1.1939 IR Inten -- 0.0260 13.7244 51.8120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.03 -0.02 0.05 0.00 -0.05 -0.02 -0.03 2 6 0.05 -0.08 0.04 0.01 0.05 -0.01 -0.06 0.01 -0.02 3 6 0.01 0.03 0.00 0.04 -0.03 0.02 -0.01 -0.01 -0.01 4 6 0.00 0.03 0.00 0.01 0.02 0.00 0.01 -0.05 0.01 5 6 0.00 0.03 0.00 0.00 0.03 0.00 0.01 0.04 0.01 6 6 -0.01 0.03 0.00 -0.04 -0.02 -0.02 0.00 0.02 0.00 7 6 0.00 0.03 0.01 -0.02 0.00 -0.01 -0.02 0.01 0.00 8 6 0.00 0.03 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 9 1 -0.61 0.02 -0.30 0.02 -0.02 0.01 0.18 -0.01 0.09 10 1 -0.04 -0.06 -0.02 -0.09 -0.21 -0.04 0.06 0.06 0.03 11 1 0.05 -0.06 0.02 0.11 -0.21 0.06 0.03 0.00 0.01 12 1 0.61 0.05 0.30 0.02 -0.01 0.02 0.17 0.03 0.08 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.08 0.02 0.01 -0.38 -0.02 -0.24 0.43 0.02 0.29 17 1 -0.05 -0.12 0.00 -0.12 -0.34 -0.01 0.19 0.50 -0.01 18 1 0.06 -0.12 0.00 0.17 -0.44 0.03 0.17 -0.40 0.01 19 1 -0.07 0.01 0.00 0.47 0.01 0.30 0.33 0.01 0.23 37 38 39 A A A Frequencies -- 1353.8219 1382.1856 1446.4812 Red. masses -- 1.9626 1.9356 6.6379 Frc consts -- 2.1194 2.1787 8.1829 IR Inten -- 0.0842 1.0638 31.0324 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.04 0.05 0.08 0.02 0.16 0.37 0.07 2 6 -0.06 0.08 -0.04 0.05 -0.07 0.02 0.17 -0.36 0.09 3 6 0.10 -0.08 0.05 0.07 0.00 0.03 -0.19 0.11 -0.10 4 6 0.03 0.07 0.02 -0.02 0.15 -0.01 0.03 -0.17 0.02 5 6 -0.04 0.07 -0.02 -0.02 -0.15 0.00 0.02 0.17 0.01 6 6 -0.10 -0.08 -0.05 0.06 0.00 0.03 -0.18 -0.12 -0.09 7 6 0.06 -0.06 0.02 -0.07 0.03 -0.03 -0.04 -0.03 -0.02 8 6 -0.05 -0.06 -0.01 -0.07 -0.04 -0.03 -0.04 0.02 -0.02 9 1 -0.19 -0.06 -0.09 -0.48 0.00 -0.23 -0.03 0.05 -0.01 10 1 -0.19 -0.44 -0.08 -0.13 -0.15 -0.06 0.21 0.31 0.10 11 1 0.20 -0.44 0.11 -0.13 0.13 -0.07 0.21 -0.30 0.12 12 1 0.20 -0.05 0.10 -0.47 -0.03 -0.23 -0.03 -0.05 -0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.18 -0.03 0.15 0.27 -0.03 0.16 0.27 -0.02 0.10 17 1 0.10 0.32 -0.03 0.02 0.21 0.00 -0.02 -0.08 -0.02 18 1 -0.10 0.31 0.01 0.02 -0.20 0.01 -0.02 0.08 -0.02 19 1 -0.17 -0.04 -0.14 0.26 0.04 0.16 0.27 0.03 0.10 40 41 42 A A A Frequencies -- 1547.3633 1650.1107 1659.4718 Red. masses -- 7.4810 9.6009 9.8404 Frc consts -- 10.5534 15.4024 15.9662 IR Inten -- 63.9127 3.5401 1.8846 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.25 0.11 0.43 -0.16 0.16 0.09 -0.05 0.03 2 6 0.28 0.26 0.09 -0.41 -0.18 -0.15 0.19 0.10 0.06 3 6 -0.17 -0.05 -0.07 0.03 -0.02 0.01 0.29 0.21 0.14 4 6 0.08 0.04 0.04 0.05 0.01 0.02 -0.28 -0.33 -0.13 5 6 0.08 -0.03 0.04 -0.12 0.09 -0.06 -0.28 0.30 -0.14 6 6 -0.17 0.04 -0.08 0.05 -0.07 0.03 0.30 -0.19 0.15 7 6 -0.19 0.20 -0.13 -0.31 0.18 -0.12 -0.09 0.05 -0.04 8 6 -0.17 -0.20 -0.11 0.30 0.19 0.10 -0.17 -0.10 -0.06 9 1 0.21 -0.04 0.08 -0.09 -0.01 -0.03 0.05 0.18 0.01 10 1 0.09 0.07 0.03 -0.02 -0.12 0.00 -0.19 -0.03 -0.10 11 1 0.10 -0.08 0.04 -0.03 -0.11 -0.02 -0.19 0.04 -0.10 12 1 0.22 0.05 0.09 0.09 -0.05 0.03 0.03 -0.18 0.01 13 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.07 -0.13 0.05 -0.05 0.17 -0.06 0.01 -0.09 0.04 17 1 -0.22 0.19 0.12 0.18 -0.11 0.07 -0.10 0.05 -0.05 18 1 -0.24 -0.20 0.14 -0.18 -0.12 -0.08 -0.06 -0.03 -0.03 19 1 -0.07 0.14 0.06 0.05 0.17 0.06 0.00 0.05 0.02 43 44 45 A A A Frequencies -- 1732.2927 2698.1704 2701.9869 Red. masses -- 9.5870 1.0939 1.0951 Frc consts -- 16.9502 4.6921 4.7107 IR Inten -- 0.5431 22.7056 82.8073 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.17 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 -0.23 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.20 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 0.15 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.02 -0.01 0.03 0.05 0.04 0.02 0.03 0.03 8 6 0.02 0.02 0.01 -0.02 0.03 -0.03 0.03 -0.05 0.05 9 1 -0.08 0.17 -0.04 0.00 0.02 0.00 0.00 -0.03 0.00 10 1 -0.04 0.27 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 11 1 0.03 0.27 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.07 0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.02 0.00 -0.04 -0.26 0.05 0.08 0.46 -0.09 17 1 0.01 0.00 -0.02 0.29 -0.10 0.30 -0.48 0.16 -0.50 18 1 -0.01 0.00 0.02 -0.47 -0.20 -0.51 -0.27 -0.11 -0.29 19 1 0.01 0.02 0.00 0.09 -0.44 -0.06 0.05 -0.28 -0.04 46 47 48 A A A Frequencies -- 2743.8817 2748.1951 2753.5852 Red. masses -- 1.0696 1.0690 1.0718 Frc consts -- 4.7445 4.7567 4.7882 IR Inten -- 46.2517 52.0458 61.9466 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 -0.03 0.02 -0.02 -0.03 0.01 -0.01 0.03 -0.02 0.01 5 6 0.03 0.02 0.01 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 6 6 0.01 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.00 0.47 -0.01 0.00 0.57 -0.01 0.00 0.50 -0.01 10 1 0.42 -0.23 0.21 0.32 -0.18 0.16 -0.36 0.20 -0.18 11 1 -0.41 -0.25 -0.20 0.32 0.20 0.15 0.36 0.22 0.17 12 1 -0.01 0.46 -0.01 0.02 -0.58 0.02 -0.02 0.51 -0.02 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.14 0.03 17 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.07 0.03 -0.08 18 1 0.02 0.01 0.02 -0.03 -0.02 -0.03 0.08 0.04 0.08 19 1 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.16 -0.03 49 50 51 A A A Frequencies -- 2761.0028 2761.8151 2770.8639 Red. masses -- 1.0607 1.0708 1.0577 Frc consts -- 4.7641 4.8122 4.7845 IR Inten -- 374.6140 287.7906 24.7031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 4 6 -0.02 0.01 -0.01 -0.03 0.01 -0.01 0.01 -0.01 0.01 5 6 -0.01 0.00 -0.01 -0.03 -0.02 -0.02 0.01 0.01 0.01 6 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 7 6 -0.03 0.04 -0.01 0.01 -0.01 0.00 -0.02 0.03 -0.01 8 6 0.01 0.02 0.00 -0.02 -0.03 -0.01 -0.03 -0.04 -0.01 9 1 0.00 -0.30 0.01 0.00 -0.24 0.01 0.00 0.20 -0.01 10 1 0.31 -0.17 0.15 0.32 -0.18 0.16 -0.16 0.09 -0.08 11 1 0.13 0.08 0.06 0.41 0.25 0.20 -0.15 -0.09 -0.07 12 1 0.00 0.05 0.00 -0.01 0.38 -0.01 0.01 -0.19 0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 -0.32 0.08 0.05 0.46 -0.11 0.06 0.56 -0.14 17 1 -0.13 0.06 -0.14 0.21 -0.09 0.23 0.26 -0.12 0.28 18 1 0.26 0.14 0.29 -0.04 -0.02 -0.05 0.21 0.11 0.23 19 1 0.08 -0.62 -0.11 -0.02 0.14 0.02 0.06 -0.48 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 904.730612571.643922752.10913 X 0.99977 0.00080 0.02149 Y -0.00063 0.99997 -0.00805 Z -0.02150 0.00803 0.99974 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09573 0.03368 0.03147 Rotational constants (GHZ): 1.99478 0.70179 0.65577 1 imaginary frequencies ignored. Zero-point vibrational energy 345379.5 (Joules/Mol) 82.54767 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.20 109.16 136.10 209.67 232.55 (Kelvin) 322.88 340.73 410.12 522.11 589.01 634.38 643.31 697.65 802.51 1018.86 1039.95 1067.08 1170.48 1180.19 1233.78 1287.04 1359.01 1374.36 1378.16 1405.51 1418.19 1480.59 1511.77 1586.41 1675.78 1717.00 1761.80 1825.14 1877.88 1892.62 1947.85 1988.65 2081.16 2226.31 2374.14 2387.61 2492.38 3882.06 3887.55 3947.83 3954.03 3961.79 3972.46 3973.63 3986.65 Zero-point correction= 0.131548 (Hartree/Particle) Thermal correction to Energy= 0.142042 Thermal correction to Enthalpy= 0.142986 Thermal correction to Gibbs Free Energy= 0.094922 Sum of electronic and zero-point Energies= 0.135531 Sum of electronic and thermal Energies= 0.146024 Sum of electronic and thermal Enthalpies= 0.146969 Sum of electronic and thermal Free Energies= 0.098905 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.132 38.387 101.159 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.239 Vibrational 87.355 32.425 29.655 Vibration 1 0.598 1.967 4.105 Vibration 2 0.599 1.965 3.995 Vibration 3 0.603 1.953 3.563 Vibration 4 0.617 1.907 2.727 Vibration 5 0.622 1.889 2.531 Vibration 6 0.649 1.804 1.923 Vibration 7 0.656 1.784 1.827 Vibration 8 0.683 1.701 1.503 Vibration 9 0.737 1.549 1.110 Vibration 10 0.774 1.450 0.929 Vibration 11 0.801 1.381 0.824 Vibration 12 0.806 1.367 0.805 Vibration 13 0.841 1.284 0.697 Vibration 14 0.913 1.123 0.528 Q Log10(Q) Ln(Q) Total Bot 0.218295D-43 -43.660957 -100.533068 Total V=0 0.702804D+17 16.846834 38.791270 Vib (Bot) 0.281504D-57 -57.550515 -132.514958 Vib (Bot) 1 0.287463D+01 0.458582 1.055925 Vib (Bot) 2 0.271614D+01 0.433953 0.999213 Vib (Bot) 3 0.217176D+01 0.336812 0.775539 Vib (Bot) 4 0.139310D+01 0.143982 0.331531 Vib (Bot) 5 0.125014D+01 0.096958 0.223254 Vib (Bot) 6 0.879772D+00 -0.055630 -0.128092 Vib (Bot) 7 0.829162D+00 -0.081361 -0.187340 Vib (Bot) 8 0.672675D+00 -0.172195 -0.396493 Vib (Bot) 9 0.504126D+00 -0.297461 -0.684930 Vib (Bot) 10 0.432365D+00 -0.364149 -0.838485 Vib (Bot) 11 0.391783D+00 -0.406954 -0.937046 Vib (Bot) 12 0.384432D+00 -0.415181 -0.955989 Vib (Bot) 13 0.343467D+00 -0.464115 -1.068665 Vib (Bot) 14 0.279250D+00 -0.554007 -1.275648 Vib (V=0) 0.906308D+03 2.957276 6.809380 Vib (V=0) 1 0.341779D+01 0.533746 1.228995 Vib (V=0) 2 0.326178D+01 0.513455 1.182273 Vib (V=0) 3 0.272858D+01 0.435936 1.003780 Vib (V=0) 4 0.198011D+01 0.296689 0.683152 Vib (V=0) 5 0.184642D+01 0.266330 0.613249 Vib (V=0) 6 0.151193D+01 0.179531 0.413386 Vib (V=0) 7 0.146825D+01 0.166800 0.384072 Vib (V=0) 8 0.133815D+01 0.126504 0.291286 Vib (V=0) 9 0.121003D+01 0.082796 0.190645 Vib (V=0) 10 0.116101D+01 0.064837 0.149294 Vib (V=0) 11 0.113521D+01 0.055077 0.126819 Vib (V=0) 12 0.113070D+01 0.053349 0.122841 Vib (V=0) 13 0.110660D+01 0.043993 0.101297 Vib (V=0) 14 0.107270D+01 0.030477 0.070175 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.905825D+06 5.957044 13.716601 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028746 0.000071080 -0.000004351 2 6 -0.000025415 -0.000009246 0.000000441 3 6 0.000036276 -0.000016129 -0.000002315 4 6 -0.000041886 -0.000008838 -0.000003765 5 6 0.000049622 -0.000009615 0.000006301 6 6 -0.000026742 -0.000037045 0.000003354 7 6 -0.001568119 0.000893026 0.002007074 8 6 0.000842434 0.000404097 0.001130769 9 1 -0.000016762 0.000010798 0.000000893 10 1 0.000004013 0.000004066 0.000004227 11 1 -0.000006807 0.000007727 -0.000007026 12 1 0.000010530 0.000010619 0.000000318 13 16 0.000666570 -0.001364461 -0.003033779 14 8 0.000000417 0.000026510 -0.000029643 15 8 0.000003779 -0.000041294 0.000006181 16 1 0.000015145 0.000000027 -0.000021223 17 1 0.000023345 0.000032659 -0.000027962 18 1 -0.000012046 0.000025307 -0.000033782 19 1 0.000016899 0.000000712 0.000004288 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033779 RMS 0.000606552 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002559079 RMS 0.000318250 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 --- 0.00718 0.00857 0.00906 0.01095 0.01261 Eigenvalues --- 0.01918 0.02173 0.02285 0.02304 0.02632 Eigenvalues --- 0.02738 0.02914 0.03025 0.03156 0.03396 Eigenvalues --- 0.04738 0.08242 0.08748 0.08951 0.10303 Eigenvalues --- 0.10653 0.10931 0.10989 0.11160 0.11368 Eigenvalues --- 0.13866 0.14776 0.14875 0.16116 0.19737 Eigenvalues --- 0.22010 0.26213 0.26260 0.26385 0.27137 Eigenvalues --- 0.27496 0.27730 0.27986 0.31573 0.35102 Eigenvalues --- 0.38194 0.40476 0.43232 0.49896 0.52767 Eigenvalues --- 0.64010 0.65085 0.67763 0.712001000.00000 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 --- 1000.00000 Angle between quadratic step and forces= 56.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024706 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 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 2.76378 0.00008 0.00000 -0.00006 -0.00006 2.76372 R2 2.75568 -0.00001 0.00000 -0.00007 -0.00007 2.75560 R3 2.59343 0.00002 0.00000 0.00007 0.00007 2.59350 R4 2.75733 0.00001 0.00000 0.00001 0.00001 2.75733 R5 2.58963 0.00008 0.00000 -0.00001 -0.00001 2.58962 R6 2.55862 -0.00001 0.00000 0.00002 0.00002 2.55864 R7 2.05972 -0.00002 0.00000 -0.00008 -0.00008 2.05964 R8 2.73863 -0.00005 0.00000 -0.00011 -0.00011 2.73852 R9 2.05895 0.00001 0.00000 0.00003 0.00003 2.05898 R10 2.55899 -0.00001 0.00000 0.00004 0.00004 2.55903 R11 2.05890 0.00001 0.00000 0.00005 0.00005 2.05895 R12 2.05975 -0.00001 0.00000 -0.00005 -0.00005 2.05970 R13 4.45009 0.00256 0.00000 0.00000 0.00000 4.45009 R14 2.05330 -0.00004 0.00000 -0.00017 -0.00017 2.05313 R15 2.04921 -0.00002 0.00000 -0.00005 -0.00005 2.04916 R16 4.54410 0.00121 0.00000 0.00000 0.00000 4.54410 R17 2.04803 0.00002 0.00000 0.00011 0.00011 2.04814 R18 2.05096 -0.00003 0.00000 -0.00021 -0.00021 2.05075 R19 2.69000 0.00004 0.00000 0.00007 0.00007 2.69006 R20 2.69347 0.00004 0.00000 0.00008 0.00008 2.69354 R21 4.69284 0.00027 0.00000 -0.00010 -0.00010 4.69274 A1 2.05869 0.00000 0.00000 0.00008 0.00008 2.05877 A2 2.09119 0.00011 0.00000 -0.00007 -0.00007 2.09112 A3 2.11895 -0.00010 0.00000 -0.00003 -0.00003 2.11892 A4 2.05733 -0.00004 0.00000 0.00002 0.00002 2.05735 A5 2.09443 0.00024 0.00000 0.00009 0.00009 2.09452 A6 2.11788 -0.00019 0.00000 -0.00011 -0.00011 2.11777 A7 2.11993 0.00002 0.00000 -0.00009 -0.00009 2.11983 A8 2.04306 0.00000 0.00000 0.00014 0.00014 2.04319 A9 2.12008 -0.00002 0.00000 -0.00005 -0.00005 2.12004 A10 2.10517 0.00001 0.00000 0.00005 0.00005 2.10522 A11 2.12336 -0.00001 0.00000 -0.00006 -0.00006 2.12330 A12 2.05465 0.00000 0.00000 0.00001 0.00001 2.05466 A13 2.10506 0.00000 0.00000 0.00005 0.00005 2.10511 A14 2.05478 0.00000 0.00000 0.00002 0.00002 2.05480 A15 2.12334 -0.00001 0.00000 -0.00007 -0.00007 2.12327 A16 2.11968 0.00001 0.00000 -0.00010 -0.00010 2.11958 A17 2.04350 0.00001 0.00000 0.00017 0.00017 2.04367 A18 2.11988 -0.00002 0.00000 -0.00006 -0.00006 2.11982 A19 2.16719 0.00002 0.00000 0.00016 0.00016 2.16735 A20 2.11600 -0.00001 0.00000 -0.00009 -0.00009 2.11591 A21 1.94962 -0.00001 0.00000 -0.00003 -0.00003 1.94960 A22 2.11836 -0.00009 0.00000 -0.00014 -0.00014 2.11823 A23 2.17320 0.00008 0.00000 0.00024 0.00024 2.17344 A24 1.95049 0.00000 0.00000 -0.00001 -0.00001 1.95048 A25 2.25111 0.00001 0.00000 0.00003 0.00003 2.25114 A26 2.43424 0.00000 0.00000 0.00010 0.00010 2.43434 A27 1.46986 -0.00001 0.00000 -0.00027 -0.00027 1.46960 A28 1.27668 0.00048 0.00000 0.00006 0.00006 1.27674 D1 0.00267 0.00003 0.00000 0.00008 0.00008 0.00276 D2 -2.96521 0.00001 0.00000 0.00012 0.00012 -2.96510 D3 2.96556 0.00005 0.00000 0.00000 0.00000 2.96556 D4 -0.00233 0.00003 0.00000 0.00003 0.00003 -0.00230 D5 -0.02595 0.00000 0.00000 0.00005 0.00005 -0.02590 D6 3.13213 0.00001 0.00000 0.00000 0.00000 3.13213 D7 -2.98584 -0.00005 0.00000 0.00014 0.00014 -2.98570 D8 0.17223 -0.00004 0.00000 0.00009 0.00009 0.17232 D9 0.63245 -0.00003 0.00000 -0.00016 -0.00016 0.63229 D10 -2.87299 -0.00002 0.00000 -0.00001 -0.00001 -2.87300 D11 -2.69417 0.00000 0.00000 -0.00024 -0.00024 -2.69441 D12 0.08358 0.00002 0.00000 -0.00009 -0.00009 0.08349 D13 0.02201 -0.00004 0.00000 -0.00009 -0.00009 0.02192 D14 -3.13589 -0.00003 0.00000 -0.00017 -0.00017 -3.13607 D15 2.98744 0.00003 0.00000 -0.00010 -0.00010 2.98734 D16 -0.17046 0.00003 0.00000 -0.00018 -0.00018 -0.17065 D17 2.87135 0.00012 0.00000 -0.00049 -0.00049 2.87086 D18 -0.59989 0.00011 0.00000 -0.00011 -0.00011 -0.60000 D19 -0.09039 0.00009 0.00000 -0.00047 -0.00047 -0.09086 D20 2.72155 0.00008 0.00000 -0.00009 -0.00009 2.72146 D21 -0.02421 0.00002 0.00000 -0.00003 -0.00003 -0.02424 D22 3.12236 0.00001 0.00000 -0.00013 -0.00013 3.12223 D23 3.13441 0.00001 0.00000 0.00005 0.00005 3.13447 D24 -0.00220 0.00000 0.00000 -0.00005 -0.00005 -0.00224 D25 0.00041 0.00001 0.00000 0.00017 0.00017 0.00058 D26 -3.13666 0.00000 0.00000 0.00024 0.00024 -3.13642 D27 3.13721 0.00002 0.00000 0.00026 0.00026 3.13748 D28 0.00014 0.00000 0.00000 0.00033 0.00034 0.00048 D29 0.02503 -0.00002 0.00000 -0.00017 -0.00017 0.02486 D30 -3.13377 -0.00002 0.00000 -0.00012 -0.00012 -3.13389 D31 -3.12127 0.00000 0.00000 -0.00024 -0.00024 -3.12151 D32 0.00312 -0.00001 0.00000 -0.00019 -0.00019 0.00293 D33 1.47504 0.00031 0.00000 0.00003 0.00003 1.47507 D34 -1.96871 0.00028 0.00000 0.00035 0.00035 -1.96835 D35 2.69242 0.00000 0.00000 -0.00022 -0.00022 2.69221 D36 0.06710 -0.00001 0.00000 0.00033 0.00033 0.06743 D37 2.66249 -0.00001 0.00000 0.00001 0.00001 2.66249 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000938 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-4.908847D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4625 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3724 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4591 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3704 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.354 -DE/DX = 0.0 ! ! R7 R(3,9) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4492 -DE/DX = -0.0001 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.09 -DE/DX = 0.0 ! ! R13 R(7,13) 2.3549 -DE/DX = 0.0026 ! ! R14 R(7,18) 1.0866 -DE/DX = 0.0 ! ! R15 R(7,19) 1.0844 -DE/DX = 0.0 ! ! R16 R(8,13) 2.4046 -DE/DX = 0.0012 ! ! R17 R(8,16) 1.0838 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0853 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4235 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4253 -DE/DX = 0.0 ! ! R21 R(13,17) 2.4833 -DE/DX = 0.0003 ! ! A1 A(2,1,6) 117.9543 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8161 -DE/DX = 0.0001 ! ! A3 A(6,1,7) 121.4066 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 117.8766 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.0018 -DE/DX = 0.0002 ! ! A6 A(3,2,8) 121.3456 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 121.4629 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.0585 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4719 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6175 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6594 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7226 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6108 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7301 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6586 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.449 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.0839 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4602 -DE/DX = 0.0 ! ! A19 A(1,7,18) 124.1708 -DE/DX = 0.0 ! ! A20 A(1,7,19) 121.238 -DE/DX = 0.0 ! ! A21 A(18,7,19) 111.7052 -DE/DX = 0.0 ! ! A22 A(2,8,16) 121.3732 -DE/DX = -0.0001 ! ! A23 A(2,8,17) 124.5153 -DE/DX = 0.0001 ! ! A24 A(16,8,17) 111.7547 -DE/DX = 0.0 ! ! A25 A(14,13,15) 128.9792 -DE/DX = 0.0 ! ! A26 A(14,13,17) 139.4716 -DE/DX = 0.0 ! ! A27 A(15,13,17) 84.2169 -DE/DX = 0.0 ! ! A28 A(8,17,13) 73.1483 -DE/DX = 0.0005 ! ! D1 D(6,1,2,3) 0.1532 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.8943 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.914 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1334 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4867 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.4576 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0761 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.8682 -DE/DX = 0.0 ! ! D9 D(2,1,7,18) 36.2366 -DE/DX = 0.0 ! ! D10 D(2,1,7,19) -164.6101 -DE/DX = 0.0 ! ! D11 D(6,1,7,18) -154.3645 -DE/DX = 0.0 ! ! D12 D(6,1,7,19) 4.7888 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 1.2612 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -179.6735 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 171.1678 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -9.7669 -DE/DX = 0.0 ! ! D17 D(1,2,8,16) 164.5163 -DE/DX = 0.0001 ! ! D18 D(1,2,8,17) -34.3713 -DE/DX = 0.0001 ! ! D19 D(3,2,8,16) -5.1789 -DE/DX = 0.0001 ! ! D20 D(3,2,8,17) 155.9335 -DE/DX = 0.0001 ! ! D21 D(2,3,4,5) -1.3873 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 178.8982 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) 179.5887 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.1258 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0235 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) -179.7174 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) 179.749 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) 0.0081 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 1.434 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) -179.5516 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) -178.8354 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) 0.1789 -DE/DX = 0.0 ! ! D33 D(2,8,17,13) 84.5137 -DE/DX = 0.0003 ! ! D34 D(16,8,17,13) -112.7985 -DE/DX = 0.0003 ! ! D35 D(14,13,15,17) 154.2644 -DE/DX = 0.0 ! ! D36 D(14,13,17,8) 3.8446 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 14:23:50 2017.