Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5604. 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 08-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\EXO2P.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=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 -0.1372 -1.90077 0.86106 C -0.45754 -1.39474 -0.52993 C -1.37436 -0.17976 -0.41125 C -0.85106 0.83177 0.54075 C 0.45953 0.41192 1.16196 C 0.35129 -0.97547 1.70244 H -2.8531 -0.83163 -1.79995 H -0.29281 -2.96521 1.09075 H -0.81747 -2.17135 -1.2341 C -2.50759 -0.07782 -1.10635 C -1.44232 1.99473 0.82528 H 0.84846 1.14758 1.88821 H 0.65918 -1.16065 2.72417 H -1.03621 2.71847 1.51625 H -2.37001 2.31688 0.37419 H -3.17059 0.77494 -1.04262 S 1.63121 0.2682 -0.30009 O 1.56075 1.52632 -1.02933 O 0.79095 -0.96692 -1.11613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,6) 1.3427 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.5267 estimate D2E/DX2 ! ! R5 R(2,9) 1.1084 estimate D2E/DX2 ! ! R6 R(2,19) 1.4441 estimate D2E/DX2 ! ! R7 R(3,4) 1.4844 estimate D2E/DX2 ! ! R8 R(3,10) 1.3333 estimate D2E/DX2 ! ! R9 R(4,5) 1.5099 estimate D2E/DX2 ! ! R10 R(4,11) 1.3353 estimate D2E/DX2 ! ! R11 R(5,6) 1.4929 estimate D2E/DX2 ! ! R12 R(5,12) 1.1045 estimate D2E/DX2 ! ! R13 R(5,17) 1.8791 estimate D2E/DX2 ! ! R14 R(6,13) 1.0831 estimate D2E/DX2 ! ! R15 R(7,10) 1.0811 estimate D2E/DX2 ! ! R16 R(10,16) 1.082 estimate D2E/DX2 ! ! R17 R(11,14) 1.0799 estimate D2E/DX2 ! ! R18 R(11,15) 1.0807 estimate D2E/DX2 ! ! R19 R(17,18) 1.4559 estimate D2E/DX2 ! ! R20 R(17,19) 1.7022 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.9769 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.0254 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.9796 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.756 estimate D2E/DX2 ! ! A5 A(1,2,9) 114.7141 estimate D2E/DX2 ! ! A6 A(1,2,19) 106.7957 estimate D2E/DX2 ! ! A7 A(3,2,9) 114.3293 estimate D2E/DX2 ! ! A8 A(3,2,19) 108.3593 estimate D2E/DX2 ! ! A9 A(9,2,19) 103.3222 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3626 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.0542 estimate D2E/DX2 ! ! A12 A(4,3,10) 125.583 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.3572 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.0347 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.6049 estimate D2E/DX2 ! ! A16 A(4,5,6) 110.147 estimate D2E/DX2 ! ! A17 A(4,5,12) 113.0153 estimate D2E/DX2 ! ! A18 A(4,5,17) 104.0271 estimate D2E/DX2 ! ! A19 A(6,5,12) 113.9829 estimate D2E/DX2 ! ! A20 A(6,5,17) 104.8221 estimate D2E/DX2 ! ! A21 A(12,5,17) 110.0585 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.1014 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.2231 estimate D2E/DX2 ! ! A24 A(5,6,13) 118.6744 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.5596 estimate D2E/DX2 ! ! A26 A(3,10,16) 123.3891 estimate D2E/DX2 ! ! A27 A(7,10,16) 113.0475 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.6091 estimate D2E/DX2 ! ! A29 A(4,11,15) 123.4205 estimate D2E/DX2 ! ! A30 A(14,11,15) 112.9627 estimate D2E/DX2 ! ! A31 A(5,17,18) 107.0647 estimate D2E/DX2 ! ! A32 A(5,17,19) 96.9329 estimate D2E/DX2 ! ! A33 A(18,17,19) 111.2852 estimate D2E/DX2 ! ! A34 A(2,19,17) 116.5594 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -53.177 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 177.3851 estimate D2E/DX2 ! ! D3 D(6,1,2,19) 63.5639 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 128.2771 estimate D2E/DX2 ! ! D5 D(8,1,2,9) -1.1609 estimate D2E/DX2 ! ! D6 D(8,1,2,19) -114.982 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 2.0772 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -178.3176 estimate D2E/DX2 ! ! D9 D(8,1,6,5) -179.494 estimate D2E/DX2 ! ! D10 D(8,1,6,13) 0.1112 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 50.3925 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -129.7807 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -179.957 estimate D2E/DX2 ! ! D14 D(9,2,3,10) -0.1302 estimate D2E/DX2 ! ! D15 D(19,2,3,4) -65.3435 estimate D2E/DX2 ! ! D16 D(19,2,3,10) 114.4833 estimate D2E/DX2 ! ! D17 D(1,2,19,17) -59.7422 estimate D2E/DX2 ! ! D18 D(3,2,19,17) 57.2615 estimate D2E/DX2 ! ! D19 D(9,2,19,17) 178.9072 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -0.0981 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 179.2603 estimate D2E/DX2 ! ! D22 D(10,3,4,5) -179.9176 estimate D2E/DX2 ! ! D23 D(10,3,4,11) -0.5592 estimate D2E/DX2 ! ! D24 D(2,3,10,7) -0.458 estimate D2E/DX2 ! ! D25 D(2,3,10,16) -179.6913 estimate D2E/DX2 ! ! D26 D(4,3,10,7) 179.3451 estimate D2E/DX2 ! ! D27 D(4,3,10,16) 0.1118 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -50.0355 estimate D2E/DX2 ! ! D29 D(3,4,5,12) -178.8091 estimate D2E/DX2 ! ! D30 D(3,4,5,17) 61.8359 estimate D2E/DX2 ! ! D31 D(11,4,5,6) 130.5881 estimate D2E/DX2 ! ! D32 D(11,4,5,12) 1.8145 estimate D2E/DX2 ! ! D33 D(11,4,5,17) -117.5405 estimate D2E/DX2 ! ! D34 D(3,4,11,14) -179.4457 estimate D2E/DX2 ! ! D35 D(3,4,11,15) -0.5297 estimate D2E/DX2 ! ! D36 D(5,4,11,14) -0.1501 estimate D2E/DX2 ! ! D37 D(5,4,11,15) 178.7659 estimate D2E/DX2 ! ! D38 D(4,5,6,1) 50.7402 estimate D2E/DX2 ! ! D39 D(4,5,6,13) -128.8922 estimate D2E/DX2 ! ! D40 D(12,5,6,1) 178.9851 estimate D2E/DX2 ! ! D41 D(12,5,6,13) -0.6473 estimate D2E/DX2 ! ! D42 D(17,5,6,1) -60.615 estimate D2E/DX2 ! ! D43 D(17,5,6,13) 119.7526 estimate D2E/DX2 ! ! D44 D(4,5,17,18) 52.8966 estimate D2E/DX2 ! ! D45 D(4,5,17,19) -61.9286 estimate D2E/DX2 ! ! D46 D(6,5,17,18) 168.5768 estimate D2E/DX2 ! ! D47 D(6,5,17,19) 53.7516 estimate D2E/DX2 ! ! D48 D(12,5,17,18) -68.4514 estimate D2E/DX2 ! ! D49 D(12,5,17,19) 176.7234 estimate D2E/DX2 ! ! D50 D(5,17,19,2) 3.5555 estimate D2E/DX2 ! ! D51 D(18,17,19,2) -107.8291 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137204 -1.900772 0.861062 2 6 0 -0.457539 -1.394738 -0.529927 3 6 0 -1.374356 -0.179763 -0.411249 4 6 0 -0.851063 0.831767 0.540746 5 6 0 0.459532 0.411920 1.161956 6 6 0 0.351290 -0.975469 1.702445 7 1 0 -2.853096 -0.831627 -1.799953 8 1 0 -0.292815 -2.965210 1.090747 9 1 0 -0.817466 -2.171348 -1.234102 10 6 0 -2.507592 -0.077820 -1.106352 11 6 0 -1.442321 1.994733 0.825285 12 1 0 0.848464 1.147576 1.888210 13 1 0 0.659180 -1.160653 2.724169 14 1 0 -1.036205 2.718473 1.516253 15 1 0 -2.370012 2.316880 0.374190 16 1 0 -3.170587 0.774935 -1.042621 17 16 0 1.631210 0.268198 -0.300085 18 8 0 1.560751 1.526315 -1.029334 19 8 0 0.790955 -0.966920 -1.116129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514442 0.000000 3 C 2.472083 1.526696 0.000000 4 C 2.842352 2.501705 1.484359 0.000000 5 C 2.407317 2.639602 2.487611 1.509911 0.000000 6 C 1.342661 2.411115 2.842306 2.461971 1.492881 7 H 3.949701 2.769251 2.130750 3.500555 4.614414 8 H 1.100000 2.262765 3.344315 3.877007 3.460651 9 H 2.219387 1.108392 2.225674 3.488540 3.747678 10 C 3.579471 2.503848 1.333336 2.506864 3.766814 11 C 4.108475 3.780861 2.502413 1.335305 2.497136 12 H 3.364372 3.743847 3.462697 2.191754 1.104492 13 H 2.157121 3.448333 3.863711 3.319323 2.225613 14 H 4.751305 4.630358 3.497053 2.132030 2.771812 15 H 4.796985 4.272129 2.800263 2.130847 3.500824 16 H 4.470440 3.511547 2.129912 2.808998 4.262594 17 S 3.029848 2.679749 3.040798 2.680725 1.879109 18 O 4.266330 3.585450 3.450737 2.960472 2.693754 19 O 2.375467 1.444091 2.409366 2.945629 2.683414 6 7 8 9 10 6 C 0.000000 7 H 4.749271 0.000000 8 H 2.179018 4.411731 0.000000 9 H 3.379264 2.501765 2.512051 0.000000 10 C 4.107106 1.081055 4.250825 2.693642 0.000000 11 C 3.578903 4.107368 5.098321 4.689110 3.026797 12 H 2.188381 5.587606 4.342059 4.851743 4.661771 13 H 1.083056 5.736900 2.613578 4.343949 5.086636 14 H 3.950319 5.186668 5.747865 5.614503 4.106372 15 H 4.473176 3.856600 5.720899 5.014099 2.818780 16 H 4.796136 1.804271 5.178950 3.775504 1.082042 17 S 2.682355 4.854711 4.011386 3.580473 4.230777 18 O 3.896708 5.063180 5.301344 4.401200 4.373854 19 O 2.852672 3.710125 3.168284 2.012854 3.416286 11 12 13 14 15 11 C 0.000000 12 H 2.663678 0.000000 13 H 4.240109 2.462230 0.000000 14 H 1.079892 2.481541 4.402387 0.000000 15 H 1.080683 3.744077 5.176064 1.801285 0.000000 16 H 2.822035 4.988126 5.709844 3.857559 2.241845 17 S 3.700537 2.484881 3.483184 4.051917 4.545495 18 O 3.560543 3.027021 4.703341 3.826935 4.248031 19 O 4.186645 3.674296 3.847439 4.883653 4.795425 16 17 18 19 16 H 0.000000 17 S 4.885222 0.000000 18 O 4.790648 1.455894 0.000000 19 O 4.328196 1.702196 2.610812 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 -0.139413 -1.911176 0.861492 2 6 0 -0.459472 -1.403812 -0.529076 3 6 0 -1.375826 -0.188586 -0.409397 4 6 0 -0.852196 0.821916 0.543505 5 6 0 0.458201 0.401023 1.164426 6 6 0 0.349390 -0.986793 1.703705 7 1 0 -2.854738 -0.838672 -1.798750 8 1 0 -0.295449 -2.975754 1.090245 9 1 0 -0.819659 -2.179672 -1.233945 10 6 0 -2.508982 -0.085601 -1.104476 11 6 0 -1.443020 1.984863 0.829019 12 1 0 0.847376 1.135898 1.891340 13 1 0 0.657150 -1.172982 2.725286 14 1 0 -1.036664 2.707846 1.520638 15 1 0 -2.370560 2.307760 0.378150 16 1 0 -3.171651 0.767355 -1.040043 17 16 0 1.629907 0.258115 -0.297672 18 8 0 1.559977 1.516891 -1.025834 19 8 0 0.789221 -0.975969 -1.114835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3567235 1.1200238 0.9690166 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 352.7658960865 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) = -0.321553213048E-01 A.U. after 20 cycles NFock= 19 Conv=0.35D-08 -V/T= 0.9991 ********************************************************************** 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 -- -1.17281 -1.11211 -1.03877 -1.01143 -0.98268 Alpha occ. eigenvalues -- -0.90242 -0.86492 -0.79835 -0.78147 -0.71016 Alpha occ. eigenvalues -- -0.64465 -0.63728 -0.61253 -0.59737 -0.55632 Alpha occ. eigenvalues -- -0.54763 -0.52767 -0.51898 -0.50449 -0.49368 Alpha occ. eigenvalues -- -0.47237 -0.46687 -0.45274 -0.43319 -0.40905 Alpha occ. eigenvalues -- -0.39705 -0.38755 -0.35998 -0.32170 Alpha virt. eigenvalues -- -0.00868 -0.00154 0.01811 0.03468 0.04177 Alpha virt. eigenvalues -- 0.06346 0.11388 0.11664 0.12722 0.13569 Alpha virt. eigenvalues -- 0.13618 0.14842 0.18367 0.18840 0.20179 Alpha virt. eigenvalues -- 0.20255 0.20381 0.20439 0.20639 0.20758 Alpha virt. eigenvalues -- 0.21098 0.21329 0.22124 0.22395 0.22832 Alpha virt. eigenvalues -- 0.23240 0.23526 0.26781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.251188 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843494 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.046978 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912273 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414128 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.097063 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843115 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832784 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851248 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311956 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360246 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821162 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850415 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839203 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837261 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839303 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822800 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652913 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572468 Mulliken charges: 1 1 C -0.251188 2 C 0.156506 3 C -0.046978 4 C 0.087727 5 C -0.414128 6 C -0.097063 7 H 0.156885 8 H 0.167216 9 H 0.148752 10 C -0.311956 11 C -0.360246 12 H 0.178838 13 H 0.149585 14 H 0.160797 15 H 0.162739 16 H 0.160697 17 S 1.177200 18 O -0.652913 19 O -0.572468 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083972 2 C 0.305258 3 C -0.046978 4 C 0.087727 5 C -0.235290 6 C 0.052522 10 C 0.005626 11 C -0.036711 17 S 1.177200 18 O -0.652913 19 O -0.572468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7631 Y= -1.5485 Z= 3.5070 Tot= 3.9088 N-N= 3.527658960865D+02 E-N=-6.336374994096D+02 KE=-3.452617025416D+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 -0.001201731 -0.008218803 0.001779176 2 6 0.000045491 -0.000667347 0.000584979 3 6 -0.000023681 -0.000003483 0.000022714 4 6 0.000015302 0.000011562 -0.000004093 5 6 -0.000031679 -0.000013690 -0.000039446 6 6 -0.000324937 -0.001187540 -0.000248331 7 1 0.000003326 0.000006810 0.000003685 8 1 0.001518082 0.010080890 -0.002090317 9 1 0.000000265 0.000016870 0.000000821 10 6 0.000006860 -0.000004963 0.000000431 11 6 -0.000005930 0.000001030 -0.000001371 12 1 -0.000006935 -0.000012026 0.000006697 13 1 -0.000009288 0.000011652 -0.000041628 14 1 0.000002327 -0.000002906 -0.000003960 15 1 0.000004392 -0.000002747 0.000001515 16 1 0.000004468 -0.000004659 0.000000663 17 16 -0.000001257 -0.000037453 0.000031740 18 8 -0.000000461 0.000037410 -0.000025493 19 8 0.000005386 -0.000010606 0.000022218 ------------------------------------------------------------------- Cartesian Forces: Max 0.010080890 RMS 0.001790990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010406214 RMS 0.001028187 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00859 0.01179 0.01251 0.01287 0.01764 Eigenvalues --- 0.01904 0.02063 0.02945 0.02945 0.02971 Eigenvalues --- 0.02971 0.04926 0.05187 0.05382 0.06929 Eigenvalues --- 0.08034 0.08295 0.10580 0.11372 0.12549 Eigenvalues --- 0.14151 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18153 0.20709 0.21667 Eigenvalues --- 0.24998 0.25000 0.28273 0.28579 0.29755 Eigenvalues --- 0.30979 0.31955 0.32771 0.33190 0.33682 Eigenvalues --- 0.33844 0.35628 0.35749 0.35867 0.35912 Eigenvalues --- 0.36007 0.37395 0.51682 0.58270 0.58725 Eigenvalues --- 0.93355 RFO step: Lambda=-3.29668299D-04 EMin= 8.58598326D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00334858 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86188 -0.00080 0.00000 -0.00281 -0.00280 2.85908 R2 2.53726 -0.00107 0.00000 -0.00219 -0.00218 2.53508 R3 2.07870 -0.01041 0.00000 -0.03087 -0.03087 2.04783 R4 2.88504 -0.00003 0.00000 0.00001 0.00001 2.88505 R5 2.09456 -0.00001 0.00000 -0.00004 -0.00004 2.09452 R6 2.72894 -0.00003 0.00000 -0.00001 -0.00001 2.72893 R7 2.80503 -0.00005 0.00000 0.00013 0.00013 2.80516 R8 2.51964 -0.00002 0.00000 -0.00003 -0.00003 2.51961 R9 2.85332 -0.00001 0.00000 0.00008 0.00008 2.85339 R10 2.52336 -0.00001 0.00000 -0.00001 -0.00001 2.52335 R11 2.82114 0.00006 0.00000 -0.00007 -0.00007 2.82106 R12 2.08719 -0.00001 0.00000 -0.00002 -0.00002 2.08717 R13 3.55100 -0.00001 0.00000 0.00005 0.00005 3.55105 R14 2.04668 -0.00004 0.00000 -0.00012 -0.00012 2.04656 R15 2.04290 -0.00001 0.00000 -0.00002 -0.00002 2.04288 R16 2.04476 -0.00001 0.00000 -0.00002 -0.00002 2.04475 R17 2.04070 0.00000 0.00000 -0.00001 -0.00001 2.04069 R18 2.04220 -0.00001 0.00000 -0.00001 -0.00001 2.04218 R19 2.75124 0.00005 0.00000 0.00005 0.00005 2.75129 R20 3.21669 -0.00004 0.00000 0.00010 0.00010 3.21678 A1 2.00673 0.00061 0.00000 0.00267 0.00267 2.00939 A2 2.07739 -0.00021 0.00000 -0.00073 -0.00073 2.07666 A3 2.19876 -0.00041 0.00000 -0.00195 -0.00195 2.19681 A4 1.89815 -0.00013 0.00000 -0.00062 -0.00062 1.89753 A5 2.00214 0.00016 0.00000 0.00055 0.00055 2.00269 A6 1.86394 -0.00010 0.00000 -0.00053 -0.00053 1.86341 A7 1.99542 -0.00001 0.00000 0.00034 0.00034 1.99576 A8 1.89123 0.00012 0.00000 -0.00011 -0.00011 1.89111 A9 1.80331 -0.00003 0.00000 0.00033 0.00033 1.80364 A10 1.96110 -0.00007 0.00000 -0.00002 -0.00002 1.96107 A11 2.13025 0.00003 0.00000 0.00000 0.00000 2.13025 A12 2.19184 0.00004 0.00000 0.00002 0.00002 2.19186 A13 1.96100 -0.00005 0.00000 0.00009 0.00009 1.96109 A14 2.18227 0.00002 0.00000 -0.00005 -0.00005 2.18221 A15 2.13986 0.00003 0.00000 -0.00004 -0.00004 2.13982 A16 1.92243 -0.00006 0.00000 0.00000 0.00000 1.92242 A17 1.97249 -0.00002 0.00000 0.00016 0.00016 1.97264 A18 1.81561 0.00008 0.00000 -0.00023 -0.00023 1.81539 A19 1.98938 0.00008 0.00000 0.00004 0.00004 1.98942 A20 1.82949 -0.00005 0.00000 -0.00022 -0.00022 1.82927 A21 1.92088 -0.00002 0.00000 0.00021 0.00021 1.92109 A22 2.02635 -0.00023 0.00000 -0.00122 -0.00122 2.02513 A23 2.18555 0.00012 0.00000 0.00064 0.00064 2.18620 A24 2.07126 0.00011 0.00000 0.00058 0.00058 2.07184 A25 2.15652 0.00000 0.00000 0.00001 0.00001 2.15653 A26 2.15355 0.00000 0.00000 -0.00001 -0.00001 2.15353 A27 1.97305 0.00000 0.00000 0.00000 0.00000 1.97305 A28 2.15739 0.00000 0.00000 -0.00002 -0.00002 2.15737 A29 2.15409 0.00000 0.00000 0.00000 0.00000 2.15409 A30 1.97157 0.00000 0.00000 0.00002 0.00002 1.97159 A31 1.86863 0.00003 0.00000 0.00004 0.00004 1.86867 A32 1.69180 -0.00006 0.00000 0.00010 0.00010 1.69190 A33 1.94229 0.00007 0.00000 -0.00001 -0.00001 1.94229 A34 2.03435 -0.00006 0.00000 -0.00005 -0.00005 2.03430 D1 -0.92811 -0.00002 0.00000 0.00029 0.00029 -0.92783 D2 3.09595 -0.00002 0.00000 -0.00008 -0.00009 3.09587 D3 1.10940 -0.00001 0.00000 -0.00044 -0.00044 1.10896 D4 2.23886 -0.00001 0.00000 0.00075 0.00075 2.23961 D5 -0.02026 0.00000 0.00000 0.00038 0.00038 -0.01988 D6 -2.00682 0.00001 0.00000 0.00002 0.00002 -2.00679 D7 0.03625 0.00001 0.00000 0.00021 0.00021 0.03646 D8 -3.11223 0.00001 0.00000 0.00022 0.00022 -3.11201 D9 -3.13276 -0.00001 0.00000 -0.00027 -0.00027 -3.13303 D10 0.00194 0.00000 0.00000 -0.00026 -0.00026 0.00168 D11 0.87951 -0.00016 0.00000 -0.00112 -0.00112 0.87840 D12 -2.26510 -0.00012 0.00000 -0.00110 -0.00110 -2.26620 D13 -3.14084 -0.00007 0.00000 -0.00062 -0.00062 -3.14147 D14 -0.00227 -0.00003 0.00000 -0.00060 -0.00060 -0.00288 D15 -1.14046 -0.00003 0.00000 -0.00010 -0.00010 -1.14056 D16 1.99811 0.00001 0.00000 -0.00008 -0.00008 1.99803 D17 -1.04270 0.00019 0.00000 0.00110 0.00110 -1.04159 D18 0.99940 0.00004 0.00000 0.00004 0.00004 0.99945 D19 3.12252 0.00007 0.00000 0.00055 0.00055 3.12307 D20 -0.00171 -0.00003 0.00000 0.00000 0.00000 -0.00171 D21 3.12868 0.00002 0.00000 -0.00001 -0.00001 3.12867 D22 -3.14015 -0.00007 0.00000 -0.00002 -0.00002 -3.14017 D23 -0.00976 -0.00002 0.00000 -0.00003 -0.00003 -0.00979 D24 -0.00799 -0.00002 0.00000 -0.00007 -0.00007 -0.00806 D25 -3.13620 -0.00002 0.00000 -0.00002 -0.00002 -3.13622 D26 3.13016 0.00002 0.00000 -0.00005 -0.00005 3.13011 D27 0.00195 0.00002 0.00000 0.00000 0.00000 0.00195 D28 -0.87328 0.00010 0.00000 0.00037 0.00037 -0.87292 D29 -3.12081 0.00006 0.00000 0.00019 0.00019 -3.12062 D30 1.07924 0.00005 0.00000 0.00000 0.00000 1.07924 D31 2.27919 0.00005 0.00000 0.00038 0.00038 2.27958 D32 0.03167 0.00001 0.00000 0.00020 0.00020 0.03187 D33 -2.05147 0.00000 0.00000 0.00002 0.00002 -2.05145 D34 -3.13192 -0.00002 0.00000 0.00009 0.00009 -3.13183 D35 -0.00925 -0.00003 0.00000 0.00001 0.00001 -0.00924 D36 -0.00262 0.00003 0.00000 0.00007 0.00007 -0.00254 D37 3.12005 0.00003 0.00000 -0.00001 -0.00001 3.12005 D38 0.88558 0.00002 0.00000 -0.00037 -0.00037 0.88521 D39 -2.24959 0.00002 0.00000 -0.00038 -0.00038 -2.24997 D40 3.12388 0.00000 0.00000 -0.00012 -0.00012 3.12375 D41 -0.01130 0.00000 0.00000 -0.00013 -0.00013 -0.01143 D42 -1.05793 -0.00001 0.00000 0.00000 0.00000 -1.05793 D43 2.09008 -0.00002 0.00000 -0.00001 -0.00001 2.09007 D44 0.92322 0.00000 0.00000 0.00002 0.00002 0.92324 D45 -1.08086 -0.00006 0.00000 -0.00002 -0.00002 -1.08088 D46 2.94222 -0.00006 0.00000 -0.00017 -0.00017 2.94205 D47 0.93814 -0.00012 0.00000 -0.00021 -0.00021 0.93793 D48 -1.19470 -0.00001 0.00000 -0.00014 -0.00014 -1.19484 D49 3.08440 -0.00006 0.00000 -0.00018 -0.00018 3.08422 D50 0.06206 0.00003 0.00000 0.00005 0.00005 0.06211 D51 -1.88197 0.00000 0.00000 -0.00003 -0.00003 -1.88201 Item Value Threshold Converged? Maximum Force 0.010406 0.000450 NO RMS Force 0.001028 0.000300 NO Maximum Displacement 0.031846 0.001800 NO RMS Displacement 0.003349 0.001200 NO Predicted change in Energy=-1.649981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137484 -1.899749 0.860468 2 6 0 -0.457954 -1.395792 -0.529629 3 6 0 -1.374525 -0.180610 -0.411087 4 6 0 -0.851089 0.830837 0.541025 5 6 0 0.459365 0.410781 1.162487 6 6 0 0.350951 -0.976723 1.702540 7 1 0 -2.853198 -0.832131 -1.799995 8 1 0 -0.290446 -2.948358 1.087086 9 1 0 -0.817958 -2.172803 -1.233291 10 6 0 -2.507641 -0.078429 -1.106324 11 6 0 -1.442151 1.993928 0.825437 12 1 0 0.848338 1.146204 1.888941 13 1 0 0.658726 -1.162868 2.724055 14 1 0 -1.035942 2.717622 1.516390 15 1 0 -2.369700 2.316249 0.374193 16 1 0 -3.170451 0.774463 -1.042668 17 16 0 1.630966 0.266917 -0.299636 18 8 0 1.560706 1.525073 -1.028888 19 8 0 0.790606 -0.968125 -1.115794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512958 0.000000 3 C 2.470336 1.526703 0.000000 4 C 2.840312 2.501745 1.484427 0.000000 5 C 2.405410 2.639780 2.487776 1.509951 0.000000 6 C 1.341504 2.410918 2.842267 2.461969 1.492842 7 H 3.948793 2.769248 2.130732 3.500610 4.614564 8 H 1.083667 2.247729 3.328690 3.859380 3.442633 9 H 2.218429 1.108372 2.225897 3.488717 3.747828 10 C 3.578144 2.503844 1.333322 2.506928 3.766956 11 C 4.106593 3.780879 2.502435 1.335300 2.497142 12 H 3.362652 3.744012 3.462901 2.191892 1.104482 13 H 2.156364 3.447853 3.863684 3.319642 2.225896 14 H 4.749482 4.630382 3.497078 2.132010 2.771769 15 H 4.795195 4.272109 2.800240 2.130836 3.500832 16 H 4.469029 3.511531 2.129885 2.809039 4.262691 17 S 3.027821 2.679755 3.040671 2.680544 1.879135 18 O 4.264144 3.585485 3.450596 2.960295 2.693831 19 O 2.373791 1.444088 2.409270 2.945585 2.683592 6 7 8 9 10 6 C 0.000000 7 H 4.749235 0.000000 8 H 2.162758 4.402425 0.000000 9 H 3.378767 2.502150 2.502779 0.000000 10 C 4.107091 1.081043 4.238336 2.693984 0.000000 11 C 3.579007 4.107378 5.081444 4.689309 3.026819 12 H 2.188368 5.587792 4.324955 4.851874 4.661967 13 H 1.082990 5.736726 2.601648 4.342943 5.086619 14 H 3.950482 5.186673 5.730916 5.614670 4.106389 15 H 4.473266 3.856574 5.705051 5.014329 2.818767 16 H 4.796154 1.804255 5.166205 3.775836 1.082033 17 S 2.682124 4.854556 3.994098 3.580667 4.230612 18 O 3.896561 5.062960 5.283531 4.401603 4.373633 19 O 2.852434 3.709977 3.153200 2.013089 3.416149 11 12 13 14 15 11 C 0.000000 12 H 2.663835 0.000000 13 H 4.240731 2.462759 0.000000 14 H 1.079887 2.481665 4.403244 0.000000 15 H 1.080675 3.744227 5.176628 1.801284 0.000000 16 H 2.822044 4.988305 5.709996 3.857561 2.241830 17 S 3.700325 2.485059 3.483137 4.051704 4.545233 18 O 3.560266 3.027331 4.703528 3.826643 4.247669 19 O 4.186566 3.674527 3.847045 4.883585 4.795280 16 17 18 19 16 H 0.000000 17 S 4.885008 0.000000 18 O 4.790350 1.455919 0.000000 19 O 4.328040 1.702249 2.610871 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 -0.138000 -1.908461 0.863081 2 6 0 -0.458920 -1.405097 -0.527126 3 6 0 -1.375830 -0.190148 -0.408821 4 6 0 -0.852494 0.821796 0.542817 5 6 0 0.458220 0.402356 1.164147 6 6 0 0.350339 -0.984987 1.704719 7 1 0 -2.854606 -0.842609 -1.797178 8 1 0 -0.290598 -2.957035 1.090106 9 1 0 -0.818841 -2.182467 -1.230434 10 6 0 -2.509126 -0.088556 -1.103851 11 6 0 -1.443844 1.984811 0.826941 12 1 0 0.847128 1.138155 1.890255 13 1 0 0.658389 -1.170675 2.726235 14 1 0 -1.037704 2.708874 1.517548 15 1 0 -2.371587 2.306692 0.375782 16 1 0 -3.172179 0.764160 -1.040357 17 16 0 1.629550 0.258322 -0.298175 18 8 0 1.558755 1.516196 -1.027862 19 8 0 0.789385 -0.977264 -1.113712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3574865 1.1201916 0.9694481 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 352.8405610778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\EXO2P.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000618 -0.000109 -0.000273 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323476065205E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9991 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 -0.000628114 -0.003467752 0.000421285 2 6 -0.000102284 0.000288572 -0.000445450 3 6 -0.000075343 0.000091490 -0.000048724 4 6 -0.000002890 0.000005100 -0.000012662 5 6 0.000029728 0.000175773 0.000025485 6 6 0.000403737 0.000890152 0.000678615 7 1 0.000000525 -0.000001196 -0.000001445 8 1 0.000255613 0.001884734 -0.000434820 9 1 -0.000012351 0.000014047 -0.000049870 10 6 0.000003625 0.000012268 0.000001167 11 6 0.000006389 -0.000003652 -0.000003295 12 1 -0.000010199 0.000012567 -0.000013025 13 1 0.000022931 0.000030692 0.000041939 14 1 0.000000577 0.000001229 0.000001667 15 1 -0.000001334 -0.000000313 -0.000000725 16 1 -0.000005173 -0.000000614 0.000002215 17 16 0.000015213 0.000008166 -0.000048794 18 8 -0.000000175 -0.000006285 0.000006637 19 8 0.000099525 0.000065023 -0.000120200 ------------------------------------------------------------------- Cartesian Forces: Max 0.003467752 RMS 0.000565052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001950771 RMS 0.000245710 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.92D-04 DEPred=-1.65D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 5.0454D-01 9.4262D-02 Trust test= 1.17D+00 RLast= 3.14D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00859 0.01179 0.01251 0.01287 0.01764 Eigenvalues --- 0.01904 0.02062 0.02945 0.02945 0.02971 Eigenvalues --- 0.02971 0.04925 0.05186 0.05382 0.06928 Eigenvalues --- 0.08037 0.08296 0.10589 0.11378 0.12551 Eigenvalues --- 0.14152 0.15995 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18190 0.20729 0.21665 Eigenvalues --- 0.24941 0.24998 0.25023 0.28274 0.29584 Eigenvalues --- 0.30045 0.31806 0.32031 0.32774 0.33190 Eigenvalues --- 0.33943 0.35632 0.35749 0.35867 0.35912 Eigenvalues --- 0.36007 0.37418 0.53904 0.58270 0.58725 Eigenvalues --- 0.93356 RFO step: Lambda=-1.33944063D-05 EMin= 8.58629955D-03 Quartic linear search produced a step of 0.18808. Iteration 1 RMS(Cart)= 0.00070916 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85908 0.00069 -0.00053 0.00342 0.00289 2.86197 R2 2.53508 0.00119 -0.00041 0.00320 0.00279 2.53787 R3 2.04783 -0.00195 -0.00581 -0.00222 -0.00803 2.03981 R4 2.88505 0.00015 0.00000 0.00045 0.00045 2.88550 R5 2.09452 0.00003 -0.00001 0.00010 0.00009 2.09461 R6 2.72893 0.00016 0.00000 0.00043 0.00043 2.72936 R7 2.80516 0.00009 0.00002 -0.00004 -0.00002 2.80514 R8 2.51961 0.00000 0.00000 0.00001 0.00000 2.51961 R9 2.85339 0.00005 0.00001 0.00003 0.00004 2.85344 R10 2.52335 -0.00001 0.00000 -0.00001 -0.00001 2.52334 R11 2.82106 0.00014 -0.00001 0.00077 0.00076 2.82182 R12 2.08717 0.00000 0.00000 -0.00001 -0.00001 2.08716 R13 3.55105 0.00008 0.00001 0.00030 0.00030 3.55135 R14 2.04656 0.00004 -0.00002 0.00015 0.00013 2.04669 R15 2.04288 0.00000 0.00000 0.00001 0.00000 2.04288 R16 2.04475 0.00000 0.00000 0.00001 0.00001 2.04475 R17 2.04069 0.00000 0.00000 0.00001 0.00001 2.04070 R18 2.04218 0.00000 0.00000 0.00001 0.00000 2.04218 R19 2.75129 -0.00001 0.00001 -0.00002 -0.00001 2.75128 R20 3.21678 0.00008 0.00002 -0.00004 -0.00002 3.21676 A1 2.00939 -0.00042 0.00050 -0.00236 -0.00186 2.00753 A2 2.07666 0.00018 -0.00014 0.00085 0.00071 2.07737 A3 2.19681 0.00024 -0.00037 0.00153 0.00116 2.19797 A4 1.89753 0.00010 -0.00012 0.00058 0.00046 1.89800 A5 2.00269 -0.00009 0.00010 0.00006 0.00017 2.00286 A6 1.86341 0.00010 -0.00010 0.00067 0.00057 1.86397 A7 1.99576 0.00001 0.00006 -0.00056 -0.00050 1.99526 A8 1.89111 -0.00015 -0.00002 -0.00025 -0.00027 1.89085 A9 1.80364 0.00003 0.00006 -0.00050 -0.00044 1.80320 A10 1.96107 0.00006 0.00000 0.00004 0.00003 1.96111 A11 2.13025 -0.00002 0.00000 0.00003 0.00003 2.13028 A12 2.19186 -0.00004 0.00000 -0.00007 -0.00007 2.19179 A13 1.96109 0.00009 0.00002 0.00014 0.00016 1.96125 A14 2.18221 -0.00005 -0.00001 -0.00006 -0.00007 2.18214 A15 2.13982 -0.00005 -0.00001 -0.00008 -0.00009 2.13973 A16 1.92242 0.00008 0.00000 0.00019 0.00019 1.92261 A17 1.97264 0.00003 0.00003 -0.00032 -0.00029 1.97235 A18 1.81539 -0.00012 -0.00004 -0.00003 -0.00007 1.81532 A19 1.98942 -0.00010 0.00001 0.00001 0.00002 1.98944 A20 1.82927 0.00007 -0.00004 0.00035 0.00031 1.82958 A21 1.92109 0.00004 0.00004 -0.00016 -0.00012 1.92097 A22 2.02513 0.00004 -0.00023 0.00067 0.00044 2.02557 A23 2.18620 0.00002 0.00012 -0.00004 0.00008 2.18628 A24 2.07184 -0.00006 0.00011 -0.00063 -0.00052 2.07132 A25 2.15653 0.00000 0.00000 -0.00002 -0.00002 2.15651 A26 2.15353 0.00000 0.00000 0.00003 0.00002 2.15356 A27 1.97305 0.00000 0.00000 -0.00001 -0.00001 1.97305 A28 2.15737 0.00000 0.00000 0.00001 0.00000 2.15737 A29 2.15409 0.00000 0.00000 -0.00001 -0.00001 2.15409 A30 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A31 1.86867 -0.00004 0.00001 -0.00006 -0.00005 1.86861 A32 1.69190 0.00011 0.00002 0.00015 0.00017 1.69207 A33 1.94229 -0.00009 0.00000 0.00000 -0.00001 1.94228 A34 2.03430 0.00002 -0.00001 0.00000 -0.00001 2.03429 D1 -0.92783 0.00004 0.00005 0.00002 0.00007 -0.92775 D2 3.09587 0.00002 -0.00002 0.00023 0.00021 3.09608 D3 1.10896 -0.00002 -0.00008 0.00038 0.00029 1.10925 D4 2.23961 0.00003 0.00014 -0.00053 -0.00038 2.23922 D5 -0.01988 0.00001 0.00007 -0.00032 -0.00024 -0.02013 D6 -2.00679 -0.00004 0.00000 -0.00016 -0.00016 -2.00695 D7 0.03646 0.00000 0.00004 -0.00040 -0.00037 0.03610 D8 -3.11201 0.00000 0.00004 -0.00020 -0.00016 -3.11217 D9 -3.13303 0.00001 -0.00005 0.00016 0.00011 -3.13291 D10 0.00168 0.00001 -0.00005 0.00037 0.00032 0.00200 D11 0.87840 0.00012 -0.00021 0.00100 0.00079 0.87919 D12 -2.26620 0.00008 -0.00021 0.00084 0.00063 -2.26557 D13 -3.14147 0.00009 -0.00012 0.00114 0.00102 -3.14045 D14 -0.00288 0.00005 -0.00011 0.00097 0.00086 -0.00202 D15 -1.14056 0.00003 -0.00002 0.00004 0.00002 -1.14054 D16 1.99803 -0.00001 -0.00002 -0.00013 -0.00014 1.99789 D17 -1.04159 -0.00014 0.00021 -0.00064 -0.00043 -1.04203 D18 0.99945 -0.00004 0.00001 0.00027 0.00027 0.99972 D19 3.12307 -0.00009 0.00010 -0.00077 -0.00067 3.12241 D20 -0.00171 0.00001 0.00000 -0.00010 -0.00010 -0.00181 D21 3.12867 -0.00004 0.00000 -0.00026 -0.00026 3.12841 D22 -3.14017 0.00006 0.00000 0.00007 0.00007 -3.14010 D23 -0.00979 0.00001 -0.00001 -0.00009 -0.00009 -0.00988 D24 -0.00806 0.00002 -0.00001 0.00008 0.00006 -0.00800 D25 -3.13622 0.00002 0.00000 -0.00006 -0.00006 -3.13629 D26 3.13011 -0.00002 -0.00001 -0.00011 -0.00012 3.13000 D27 0.00195 -0.00003 0.00000 -0.00025 -0.00025 0.00171 D28 -0.87292 -0.00011 0.00007 -0.00051 -0.00044 -0.87335 D29 -3.12062 -0.00007 0.00004 -0.00042 -0.00038 -3.12100 D30 1.07924 -0.00005 0.00000 -0.00004 -0.00004 1.07920 D31 2.27958 -0.00006 0.00007 -0.00035 -0.00028 2.27930 D32 0.03187 -0.00002 0.00004 -0.00026 -0.00022 0.03165 D33 -2.05145 0.00000 0.00000 0.00011 0.00012 -2.05134 D34 -3.13183 0.00003 0.00002 0.00006 0.00007 -3.13175 D35 -0.00924 0.00003 0.00000 0.00010 0.00010 -0.00914 D36 -0.00254 -0.00003 0.00001 -0.00012 -0.00010 -0.00265 D37 3.12005 -0.00003 0.00000 -0.00008 -0.00008 3.11997 D38 0.88521 -0.00003 -0.00007 0.00043 0.00036 0.88558 D39 -2.24997 -0.00003 -0.00007 0.00024 0.00017 -2.24980 D40 3.12375 -0.00001 -0.00002 0.00016 0.00014 3.12389 D41 -0.01143 -0.00001 -0.00003 -0.00003 -0.00006 -0.01149 D42 -1.05793 0.00004 0.00000 0.00021 0.00021 -1.05772 D43 2.09007 0.00004 0.00000 0.00002 0.00002 2.09009 D44 0.92324 0.00000 0.00000 0.00034 0.00035 0.92359 D45 -1.08088 0.00006 0.00000 0.00031 0.00030 -1.08058 D46 2.94205 0.00007 -0.00003 0.00068 0.00065 2.94270 D47 0.93793 0.00013 -0.00004 0.00064 0.00060 0.93854 D48 -1.19484 0.00002 -0.00003 0.00082 0.00080 -1.19404 D49 3.08422 0.00008 -0.00003 0.00079 0.00075 3.08497 D50 0.06211 -0.00002 0.00001 -0.00045 -0.00044 0.06166 D51 -1.88201 -0.00001 -0.00001 -0.00045 -0.00046 -1.88246 Item Value Threshold Converged? Maximum Force 0.001951 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.004153 0.001800 NO RMS Displacement 0.000709 0.001200 YES Predicted change in Energy=-1.184418D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137560 -1.901947 0.861189 2 6 0 -0.458001 -1.396129 -0.529905 3 6 0 -1.374671 -0.180749 -0.411101 4 6 0 -0.851138 0.830606 0.541040 5 6 0 0.459342 0.410634 1.162560 6 6 0 0.351045 -0.977000 1.703412 7 1 0 -2.853409 -0.831916 -1.800095 8 1 0 -0.290141 -2.946460 1.086708 9 1 0 -0.818061 -2.172322 -1.234517 10 6 0 -2.507787 -0.078349 -1.106307 11 6 0 -1.442097 1.993768 0.825348 12 1 0 0.848182 1.146460 1.888665 13 1 0 0.658997 -1.162103 2.725136 14 1 0 -1.035845 2.717475 1.516268 15 1 0 -2.369612 2.316131 0.374060 16 1 0 -3.170593 0.774536 -1.042433 17 16 0 1.630976 0.266760 -0.299741 18 8 0 1.560922 1.525084 -1.028714 19 8 0 0.790569 -0.967994 -1.116264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514489 0.000000 3 C 2.472183 1.526940 0.000000 4 C 2.842276 2.501965 1.484418 0.000000 5 C 2.407311 2.640142 2.487920 1.509974 0.000000 6 C 1.342982 2.412038 2.843110 2.462477 1.493244 7 H 3.950092 2.769422 2.130725 3.500568 4.614712 8 H 1.079420 2.246139 3.326980 3.857292 3.440576 9 H 2.219948 1.108421 2.225801 3.488735 3.748253 10 C 3.579738 2.504078 1.333322 2.506877 3.767056 11 C 4.108490 3.781079 2.502374 1.335294 2.497097 12 H 3.364548 3.744376 3.462872 2.191699 1.104475 13 H 2.157817 3.449312 3.864563 3.319891 2.225985 14 H 4.751327 4.630601 3.497036 2.132009 2.771680 15 H 4.797033 4.272269 2.800142 2.130828 3.500804 16 H 4.470640 3.511784 2.129903 2.808985 4.262727 17 S 3.029649 2.679925 3.040819 2.680621 1.879296 18 O 4.266277 3.585853 3.450945 2.960484 2.693911 19 O 2.375713 1.444314 2.409414 2.945644 2.683909 6 7 8 9 10 6 C 0.000000 7 H 4.750172 0.000000 8 H 2.161069 4.401735 0.000000 9 H 3.380389 2.501841 2.503213 0.000000 10 C 4.107921 1.081045 4.237137 2.693758 0.000000 11 C 3.579360 4.107218 5.079485 4.689219 3.026658 12 H 2.188732 5.587727 4.323299 4.852313 4.661817 13 H 1.083060 5.737921 2.601777 4.345239 5.087534 14 H 3.950650 5.186519 5.728941 5.614656 4.106233 15 H 4.473686 3.856320 5.703239 5.014084 2.818530 16 H 4.796819 1.804258 5.164887 3.775616 1.082037 17 S 2.682869 4.854674 3.992207 3.580602 4.230722 18 O 3.897273 5.063279 5.281680 4.401446 4.373947 19 O 2.853740 3.710083 3.152038 2.012978 3.416244 11 12 13 14 15 11 C 0.000000 12 H 2.663446 0.000000 13 H 4.240673 2.462709 0.000000 14 H 1.079890 2.481194 4.402837 0.000000 15 H 1.080678 3.743842 5.176692 1.801291 0.000000 16 H 2.821849 4.988006 5.710596 3.857345 2.241548 17 S 3.700292 2.485108 3.483716 4.051646 4.545177 18 O 3.560243 3.026954 4.703810 3.826478 4.247662 19 O 4.186489 3.674756 3.848551 4.883513 4.795132 16 17 18 19 16 H 0.000000 17 S 4.885130 0.000000 18 O 4.790694 1.455915 0.000000 19 O 4.328125 1.702237 2.610852 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 -0.138249 -1.910823 0.862915 2 6 0 -0.459137 -1.404936 -0.528052 3 6 0 -1.376009 -0.189743 -0.408903 4 6 0 -0.852430 0.821623 0.543200 5 6 0 0.458287 0.401844 1.164351 6 6 0 0.350392 -0.985861 1.705100 7 1 0 -2.854973 -0.841063 -1.797584 8 1 0 -0.290572 -2.955387 1.088374 9 1 0 -0.819226 -2.181132 -1.232645 10 6 0 -2.509320 -0.087495 -1.103813 11 6 0 -1.443539 1.984646 0.827766 12 1 0 0.847169 1.137677 1.890427 13 1 0 0.658638 -1.171000 2.726730 14 1 0 -1.037252 2.708366 1.518652 15 1 0 -2.371230 2.306873 0.376742 16 1 0 -3.172273 0.765257 -1.039692 17 16 0 1.629581 0.258330 -0.298259 18 8 0 1.559102 1.516709 -1.027096 19 8 0 0.789204 -0.976509 -1.114685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3569215 1.1199464 0.9692361 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 352.8106888721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\EXO2P.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000245 -0.000021 0.000060 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) = -0.323582438063E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9991 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 0.000144805 0.000211498 0.000261342 2 6 0.000079572 0.000250214 0.000071071 3 6 0.000091556 -0.000077920 0.000046168 4 6 0.000037938 -0.000073615 -0.000005533 5 6 -0.000057876 -0.000211197 0.000020049 6 6 -0.000153476 0.000050319 -0.000521942 7 1 -0.000001728 -0.000001646 -0.000001304 8 1 -0.000017403 -0.000035616 -0.000022802 9 1 0.000018442 -0.000006785 0.000064795 10 6 0.000015622 -0.000015154 0.000007438 11 6 -0.000001503 0.000009210 0.000004353 12 1 0.000004445 -0.000022622 0.000002140 13 1 -0.000029881 -0.000020303 -0.000070697 14 1 -0.000001103 0.000001962 0.000001354 15 1 -0.000001546 0.000001657 -0.000000421 16 1 0.000001709 0.000001074 -0.000001702 17 16 -0.000026068 -0.000022865 0.000012453 18 8 -0.000006295 -0.000009634 0.000010878 19 8 -0.000097209 -0.000028577 0.000122358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521942 RMS 0.000104239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423990 RMS 0.000066573 Search for a local minimum. Step number 3 out of a maximum of 114 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 1 2 3 DE= -1.06D-05 DEPred=-1.18D-05 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 9.82D-03 DXNew= 5.0454D-01 2.9470D-02 Trust test= 8.98D-01 RLast= 9.82D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00858 0.01179 0.01251 0.01287 0.01764 Eigenvalues --- 0.01905 0.02063 0.02945 0.02945 0.02971 Eigenvalues --- 0.02971 0.04931 0.05189 0.05393 0.06929 Eigenvalues --- 0.08062 0.08280 0.10542 0.11365 0.12536 Eigenvalues --- 0.14149 0.15945 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.17594 0.20350 0.21665 Eigenvalues --- 0.24752 0.24998 0.25083 0.28321 0.29665 Eigenvalues --- 0.30810 0.31796 0.32238 0.32796 0.33192 Eigenvalues --- 0.34742 0.35738 0.35749 0.35867 0.35912 Eigenvalues --- 0.36007 0.37699 0.57623 0.58285 0.58738 Eigenvalues --- 0.93356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.31359859D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91517 0.08483 Iteration 1 RMS(Cart)= 0.00030744 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86197 -0.00014 -0.00025 -0.00018 -0.00043 2.86154 R2 2.53787 -0.00042 -0.00024 -0.00044 -0.00067 2.53719 R3 2.03981 0.00003 0.00068 -0.00082 -0.00014 2.03967 R4 2.88550 -0.00016 -0.00004 -0.00043 -0.00047 2.88503 R5 2.09461 -0.00004 -0.00001 -0.00011 -0.00012 2.09450 R6 2.72936 -0.00015 -0.00004 -0.00029 -0.00033 2.72903 R7 2.80514 -0.00011 0.00000 -0.00023 -0.00023 2.80491 R8 2.51961 -0.00002 0.00000 -0.00003 -0.00003 2.51959 R9 2.85344 -0.00010 0.00000 -0.00026 -0.00026 2.85318 R10 2.52334 0.00001 0.00000 0.00002 0.00002 2.52336 R11 2.82182 -0.00027 -0.00006 -0.00068 -0.00074 2.82108 R12 2.08716 -0.00001 0.00000 -0.00004 -0.00003 2.08712 R13 3.55135 -0.00008 -0.00003 -0.00028 -0.00031 3.55105 R14 2.04669 -0.00007 -0.00001 -0.00017 -0.00018 2.04651 R15 2.04288 0.00000 0.00000 0.00001 0.00001 2.04289 R16 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R17 2.04070 0.00000 0.00000 0.00001 0.00000 2.04070 R18 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R19 2.75128 -0.00001 0.00000 -0.00001 -0.00001 2.75127 R20 3.21676 -0.00010 0.00000 -0.00017 -0.00016 3.21660 A1 2.00753 -0.00007 0.00016 -0.00076 -0.00061 2.00693 A2 2.07737 0.00000 -0.00006 0.00016 0.00010 2.07747 A3 2.19797 0.00007 -0.00010 0.00060 0.00050 2.19847 A4 1.89800 0.00001 -0.00004 0.00018 0.00015 1.89814 A5 2.00286 -0.00003 -0.00001 -0.00052 -0.00054 2.00232 A6 1.86397 -0.00001 -0.00005 0.00006 0.00002 1.86399 A7 1.99526 -0.00001 0.00004 0.00002 0.00006 1.99532 A8 1.89085 0.00005 0.00002 0.00028 0.00030 1.89115 A9 1.80320 -0.00001 0.00004 0.00002 0.00006 1.80326 A10 1.96111 -0.00002 0.00000 -0.00007 -0.00007 1.96103 A11 2.13028 -0.00001 0.00000 -0.00002 -0.00003 2.13025 A12 2.19179 0.00003 0.00001 0.00009 0.00010 2.19189 A13 1.96125 -0.00005 -0.00001 -0.00017 -0.00018 1.96107 A14 2.18214 0.00003 0.00001 0.00010 0.00010 2.18225 A15 2.13973 0.00002 0.00001 0.00007 0.00008 2.13981 A16 1.92261 -0.00003 -0.00002 -0.00004 -0.00005 1.92256 A17 1.97235 -0.00001 0.00003 0.00008 0.00010 1.97245 A18 1.81532 0.00007 0.00001 0.00017 0.00017 1.81549 A19 1.98944 0.00003 0.00000 -0.00012 -0.00012 1.98932 A20 1.82958 -0.00003 -0.00003 -0.00004 -0.00007 1.82951 A21 1.92097 -0.00003 0.00001 -0.00003 -0.00002 1.92095 A22 2.02557 0.00015 -0.00004 0.00065 0.00061 2.02618 A23 2.18628 -0.00011 -0.00001 -0.00049 -0.00049 2.18578 A24 2.07132 -0.00004 0.00004 -0.00016 -0.00011 2.07121 A25 2.15651 0.00000 0.00000 0.00001 0.00001 2.15652 A26 2.15356 0.00000 0.00000 0.00000 -0.00001 2.15355 A27 1.97305 0.00000 0.00000 0.00000 0.00000 1.97305 A28 2.15737 0.00000 0.00000 0.00001 0.00001 2.15738 A29 2.15409 0.00000 0.00000 0.00000 0.00000 2.15409 A30 1.97159 0.00000 0.00000 -0.00001 -0.00001 1.97158 A31 1.86861 0.00000 0.00000 -0.00007 -0.00006 1.86855 A32 1.69207 -0.00008 -0.00001 -0.00027 -0.00029 1.69178 A33 1.94228 0.00004 0.00000 0.00000 0.00000 1.94228 A34 2.03429 0.00002 0.00000 0.00003 0.00003 2.03433 D1 -0.92775 -0.00003 -0.00001 -0.00032 -0.00032 -0.92808 D2 3.09608 0.00000 -0.00002 -0.00008 -0.00009 3.09599 D3 1.10925 0.00004 -0.00003 0.00014 0.00011 1.10937 D4 2.23922 -0.00003 0.00003 -0.00033 -0.00030 2.23892 D5 -0.02013 -0.00001 0.00002 -0.00009 -0.00007 -0.02020 D6 -2.00695 0.00003 0.00001 0.00012 0.00013 -2.00682 D7 0.03610 0.00000 0.00003 0.00010 0.00014 0.03623 D8 -3.11217 -0.00001 0.00001 -0.00003 -0.00001 -3.11218 D9 -3.13291 0.00000 -0.00001 0.00011 0.00010 -3.13281 D10 0.00200 0.00000 -0.00003 -0.00002 -0.00004 0.00196 D11 0.87919 0.00000 -0.00007 0.00049 0.00042 0.87961 D12 -2.26557 0.00001 -0.00005 0.00046 0.00041 -2.26516 D13 -3.14045 -0.00004 -0.00009 -0.00005 -0.00014 -3.14059 D14 -0.00202 -0.00002 -0.00007 -0.00008 -0.00015 -0.00217 D15 -1.14054 -0.00002 0.00000 0.00016 0.00016 -1.14038 D16 1.99789 -0.00001 0.00001 0.00013 0.00015 1.99803 D17 -1.04203 0.00000 0.00004 -0.00050 -0.00046 -1.04249 D18 0.99972 0.00003 -0.00002 -0.00011 -0.00013 0.99959 D19 3.12241 0.00004 0.00006 0.00006 0.00011 3.12252 D20 -0.00181 0.00001 0.00001 -0.00019 -0.00018 -0.00199 D21 3.12841 0.00002 0.00002 -0.00006 -0.00004 3.12837 D22 -3.14010 -0.00001 -0.00001 -0.00016 -0.00016 -3.14027 D23 -0.00988 0.00001 0.00001 -0.00003 -0.00002 -0.00991 D24 -0.00800 -0.00001 -0.00001 0.00003 0.00002 -0.00797 D25 -3.13629 -0.00001 0.00001 0.00007 0.00007 -3.13621 D26 3.13000 0.00001 0.00001 0.00000 0.00001 3.13000 D27 0.00171 0.00001 0.00002 0.00003 0.00005 0.00176 D28 -0.87335 0.00004 0.00004 0.00027 0.00031 -0.87305 D29 -3.12100 0.00003 0.00003 0.00039 0.00043 -3.12057 D30 1.07920 0.00002 0.00000 0.00029 0.00029 1.07949 D31 2.27930 0.00003 0.00002 0.00014 0.00017 2.27946 D32 0.03165 0.00002 0.00002 0.00027 0.00029 0.03194 D33 -2.05134 0.00001 -0.00001 0.00016 0.00015 -2.05118 D34 -3.13175 -0.00001 -0.00001 -0.00009 -0.00010 -3.13185 D35 -0.00914 -0.00001 -0.00001 -0.00007 -0.00008 -0.00922 D36 -0.00265 0.00001 0.00001 0.00005 0.00006 -0.00259 D37 3.11997 0.00001 0.00001 0.00006 0.00007 3.12004 D38 0.88558 0.00001 -0.00003 -0.00006 -0.00009 0.88549 D39 -2.24980 0.00002 -0.00001 0.00006 0.00005 -2.24975 D40 3.12389 0.00000 -0.00001 -0.00008 -0.00009 3.12380 D41 -0.01149 0.00000 0.00000 0.00004 0.00005 -0.01144 D42 -1.05772 -0.00003 -0.00002 -0.00021 -0.00023 -1.05795 D43 2.09009 -0.00003 0.00000 -0.00009 -0.00009 2.08999 D44 0.92359 0.00000 -0.00003 -0.00036 -0.00038 0.92320 D45 -1.08058 -0.00002 -0.00003 -0.00023 -0.00025 -1.08083 D46 2.94270 -0.00002 -0.00006 -0.00034 -0.00040 2.94230 D47 0.93854 -0.00004 -0.00005 -0.00021 -0.00027 0.93827 D48 -1.19404 -0.00002 -0.00007 -0.00053 -0.00059 -1.19464 D49 3.08497 -0.00003 -0.00006 -0.00040 -0.00046 3.08451 D50 0.06166 -0.00001 0.00004 0.00018 0.00022 0.06188 D51 -1.88246 0.00001 0.00004 0.00038 0.00042 -1.88204 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.001439 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-6.228275D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.343 -DE/DX = -0.0004 ! ! R3 R(1,8) 1.0794 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5269 -DE/DX = -0.0002 ! ! R5 R(2,9) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,19) 1.4443 -DE/DX = -0.0002 ! ! R7 R(3,4) 1.4844 -DE/DX = -0.0001 ! ! R8 R(3,10) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.51 -DE/DX = -0.0001 ! ! R10 R(4,11) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4932 -DE/DX = -0.0003 ! ! R12 R(5,12) 1.1045 -DE/DX = 0.0 ! ! R13 R(5,17) 1.8793 -DE/DX = -0.0001 ! ! R14 R(6,13) 1.0831 -DE/DX = -0.0001 ! ! R15 R(7,10) 1.081 -DE/DX = 0.0 ! ! R16 R(10,16) 1.082 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0799 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0807 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4559 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7022 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 115.0233 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 119.0243 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.9344 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 108.7472 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.7555 -DE/DX = 0.0 ! ! A6 A(1,2,19) 106.7978 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.32 -DE/DX = 0.0 ! ! A8 A(3,2,19) 108.3375 -DE/DX = 0.0001 ! ! A9 A(9,2,19) 103.3159 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3631 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.0561 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.5805 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3715 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 125.0275 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5976 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.1576 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.0073 -DE/DX = 0.0 ! ! A18 A(4,5,17) 104.0099 -DE/DX = 0.0001 ! ! A19 A(6,5,12) 113.9864 -DE/DX = 0.0 ! ! A20 A(6,5,17) 104.8271 -DE/DX = 0.0 ! ! A21 A(12,5,17) 110.0635 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.0564 -DE/DX = 0.0002 ! ! A23 A(1,6,13) 125.2646 -DE/DX = -0.0001 ! ! A24 A(5,6,13) 118.6779 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.559 -DE/DX = 0.0 ! ! A26 A(3,10,16) 123.3898 -DE/DX = 0.0 ! ! A27 A(7,10,16) 113.0474 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.6082 -DE/DX = 0.0 ! ! A29 A(4,11,15) 123.4201 -DE/DX = 0.0 ! ! A30 A(14,11,15) 112.9639 -DE/DX = 0.0 ! ! A31 A(5,17,18) 107.0636 -DE/DX = 0.0 ! ! A32 A(5,17,19) 96.9484 -DE/DX = -0.0001 ! ! A33 A(18,17,19) 111.2845 -DE/DX = 0.0 ! ! A34 A(2,19,17) 116.5564 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.1564 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 177.3923 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) 63.5555 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 128.2981 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -1.1532 -DE/DX = 0.0 ! ! D6 D(8,1,2,19) -114.99 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0681 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.3143 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -179.5027 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.1149 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.3738 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -129.8076 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -179.9343 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -0.1157 -DE/DX = 0.0 ! ! D15 D(19,2,3,4) -65.3481 -DE/DX = 0.0 ! ! D16 D(19,2,3,10) 114.4705 -DE/DX = 0.0 ! ! D17 D(1,2,19,17) -59.7036 -DE/DX = 0.0 ! ! D18 D(3,2,19,17) 57.2797 -DE/DX = 0.0 ! ! D19 D(9,2,19,17) 178.9007 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.1036 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 179.2447 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -179.9146 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -0.5663 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -0.4582 -DE/DX = 0.0 ! ! D25 D(2,3,10,16) -179.696 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 179.3356 -DE/DX = 0.0 ! ! D27 D(4,3,10,16) 0.0978 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -50.0394 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -178.8202 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) 61.8336 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 130.5941 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) 1.8133 -DE/DX = 0.0 ! ! D33 D(11,4,5,17) -117.5329 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) -179.4363 -DE/DX = 0.0 ! ! D35 D(3,4,11,15) -0.5236 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -0.1517 -DE/DX = 0.0 ! ! D37 D(5,4,11,15) 178.761 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.7398 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) -128.9043 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) 178.9857 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) -0.6583 -DE/DX = 0.0 ! ! D42 D(17,5,6,1) -60.6028 -DE/DX = 0.0 ! ! D43 D(17,5,6,13) 119.7531 -DE/DX = 0.0 ! ! D44 D(4,5,17,18) 52.9176 -DE/DX = 0.0 ! ! D45 D(4,5,17,19) -61.9126 -DE/DX = 0.0 ! ! D46 D(6,5,17,18) 168.6044 -DE/DX = 0.0 ! ! D47 D(6,5,17,19) 53.7742 -DE/DX = 0.0 ! ! D48 D(12,5,17,18) -68.4137 -DE/DX = 0.0 ! ! D49 D(12,5,17,19) 176.756 -DE/DX = 0.0 ! ! D50 D(5,17,19,2) 3.5331 -DE/DX = 0.0 ! ! D51 D(18,17,19,2) -107.8573 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137560 -1.901947 0.861189 2 6 0 -0.458001 -1.396129 -0.529905 3 6 0 -1.374671 -0.180749 -0.411101 4 6 0 -0.851138 0.830606 0.541040 5 6 0 0.459342 0.410634 1.162560 6 6 0 0.351045 -0.977000 1.703412 7 1 0 -2.853409 -0.831916 -1.800095 8 1 0 -0.290141 -2.946460 1.086708 9 1 0 -0.818061 -2.172322 -1.234517 10 6 0 -2.507787 -0.078349 -1.106307 11 6 0 -1.442097 1.993768 0.825348 12 1 0 0.848182 1.146460 1.888665 13 1 0 0.658997 -1.162103 2.725136 14 1 0 -1.035845 2.717475 1.516268 15 1 0 -2.369612 2.316131 0.374060 16 1 0 -3.170593 0.774536 -1.042433 17 16 0 1.630976 0.266760 -0.299741 18 8 0 1.560922 1.525084 -1.028714 19 8 0 0.790569 -0.967994 -1.116264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514489 0.000000 3 C 2.472183 1.526940 0.000000 4 C 2.842276 2.501965 1.484418 0.000000 5 C 2.407311 2.640142 2.487920 1.509974 0.000000 6 C 1.342982 2.412038 2.843110 2.462477 1.493244 7 H 3.950092 2.769422 2.130725 3.500568 4.614712 8 H 1.079420 2.246139 3.326980 3.857292 3.440576 9 H 2.219948 1.108421 2.225801 3.488735 3.748253 10 C 3.579738 2.504078 1.333322 2.506877 3.767056 11 C 4.108490 3.781079 2.502374 1.335294 2.497097 12 H 3.364548 3.744376 3.462872 2.191699 1.104475 13 H 2.157817 3.449312 3.864563 3.319891 2.225985 14 H 4.751327 4.630601 3.497036 2.132009 2.771680 15 H 4.797033 4.272269 2.800142 2.130828 3.500804 16 H 4.470640 3.511784 2.129903 2.808985 4.262727 17 S 3.029649 2.679925 3.040819 2.680621 1.879296 18 O 4.266277 3.585853 3.450945 2.960484 2.693911 19 O 2.375713 1.444314 2.409414 2.945644 2.683909 6 7 8 9 10 6 C 0.000000 7 H 4.750172 0.000000 8 H 2.161069 4.401735 0.000000 9 H 3.380389 2.501841 2.503213 0.000000 10 C 4.107921 1.081045 4.237137 2.693758 0.000000 11 C 3.579360 4.107218 5.079485 4.689219 3.026658 12 H 2.188732 5.587727 4.323299 4.852313 4.661817 13 H 1.083060 5.737921 2.601777 4.345239 5.087534 14 H 3.950650 5.186519 5.728941 5.614656 4.106233 15 H 4.473686 3.856320 5.703239 5.014084 2.818530 16 H 4.796819 1.804258 5.164887 3.775616 1.082037 17 S 2.682869 4.854674 3.992207 3.580602 4.230722 18 O 3.897273 5.063279 5.281680 4.401446 4.373947 19 O 2.853740 3.710083 3.152038 2.012978 3.416244 11 12 13 14 15 11 C 0.000000 12 H 2.663446 0.000000 13 H 4.240673 2.462709 0.000000 14 H 1.079890 2.481194 4.402837 0.000000 15 H 1.080678 3.743842 5.176692 1.801291 0.000000 16 H 2.821849 4.988006 5.710596 3.857345 2.241548 17 S 3.700292 2.485108 3.483716 4.051646 4.545177 18 O 3.560243 3.026954 4.703810 3.826478 4.247662 19 O 4.186489 3.674756 3.848551 4.883513 4.795132 16 17 18 19 16 H 0.000000 17 S 4.885130 0.000000 18 O 4.790694 1.455915 0.000000 19 O 4.328125 1.702237 2.610852 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 -0.138249 -1.910823 0.862915 2 6 0 -0.459137 -1.404936 -0.528052 3 6 0 -1.376009 -0.189743 -0.408903 4 6 0 -0.852430 0.821623 0.543200 5 6 0 0.458287 0.401844 1.164351 6 6 0 0.350392 -0.985861 1.705100 7 1 0 -2.854973 -0.841063 -1.797584 8 1 0 -0.290572 -2.955387 1.088374 9 1 0 -0.819226 -2.181132 -1.232645 10 6 0 -2.509320 -0.087495 -1.103813 11 6 0 -1.443539 1.984646 0.827766 12 1 0 0.847169 1.137677 1.890427 13 1 0 0.658638 -1.171000 2.726730 14 1 0 -1.037252 2.708366 1.518652 15 1 0 -2.371230 2.306873 0.376742 16 1 0 -3.172273 0.765257 -1.039692 17 16 0 1.629581 0.258330 -0.298259 18 8 0 1.559102 1.516709 -1.027096 19 8 0 0.789204 -0.976509 -1.114685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3569215 1.1199464 0.9692361 ********************************************************************** 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 -- -1.17298 -1.11255 -1.03886 -1.01196 -0.98341 Alpha occ. eigenvalues -- -0.90304 -0.86568 -0.79884 -0.78175 -0.71129 Alpha occ. eigenvalues -- -0.64582 -0.63740 -0.61303 -0.59767 -0.55690 Alpha occ. eigenvalues -- -0.54777 -0.52786 -0.51912 -0.50480 -0.49423 Alpha occ. eigenvalues -- -0.47267 -0.46709 -0.45289 -0.43334 -0.40921 Alpha occ. eigenvalues -- -0.39722 -0.38785 -0.36011 -0.32185 Alpha virt. eigenvalues -- -0.00887 -0.00173 0.01788 0.03442 0.04161 Alpha virt. eigenvalues -- 0.06332 0.11373 0.11651 0.12694 0.13545 Alpha virt. eigenvalues -- 0.13601 0.14829 0.18324 0.18883 0.20151 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20426 0.20694 0.20979 Alpha virt. eigenvalues -- 0.21183 0.21348 0.22116 0.22384 0.22815 Alpha virt. eigenvalues -- 0.23223 0.23516 0.26764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250190 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843370 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047133 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912332 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414606 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095576 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843082 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835862 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851048 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311793 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360130 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821103 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850287 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839189 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837232 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839290 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822630 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652716 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572431 Mulliken charges: 1 1 C -0.250190 2 C 0.156630 3 C -0.047133 4 C 0.087668 5 C -0.414606 6 C -0.095576 7 H 0.156918 8 H 0.164138 9 H 0.148952 10 C -0.311793 11 C -0.360130 12 H 0.178897 13 H 0.149713 14 H 0.160811 15 H 0.162768 16 H 0.160710 17 S 1.177370 18 O -0.652716 19 O -0.572431 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.086053 2 C 0.305583 3 C -0.047133 4 C 0.087668 5 C -0.235709 6 C 0.054137 10 C 0.005834 11 C -0.036551 17 S 1.177370 18 O -0.652716 19 O -0.572431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7554 Y= -1.5146 Z= 3.5036 Tot= 3.8910 N-N= 3.528106888721D+02 E-N=-6.336962127450D+02 KE=-3.453550517708D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C8H8O2S1|JDN15|08-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-0.1375604554,-1.9019468707,0.8611889381|C,-0.4580 007867,-1.3961288219,-0.5299053847|C,-1.3746708559,-0.1807490181,-0.41 11012315|C,-0.8511384325,0.83060551,0.5410397291|C,0.4593416439,0.4106 340912,1.1625601566|C,0.3510453218,-0.9770001017,1.7034115975|H,-2.853 4088826,-0.8319161239,-1.8000946164|H,-0.2901405857,-2.9464603939,1.08 67075029|H,-0.8180608494,-2.1723216784,-1.234517409|C,-2.5077867762,-0 .0783490005,-1.1063069566|C,-1.4420965978,1.9937679677,0.8253483116|H, 0.8481815495,1.1464602727,1.8886649354|H,0.6589974083,-1.1621025431,2. 7251363462|H,-1.0358453369,2.7174751213,1.5162683644|H,-2.3696121092,2 .3161308314,0.3740601217|H,-3.1705928995,0.7745359693,-1.0424326009|S, 1.6309764084,0.2667600339,-0.2997411866|O,1.5609224279,1.525083903,-1. 0287135234|O,0.7905691779,-0.9679944983,-1.1162636243||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0323582|RMSD=6.190e-009|RMSF=1.042e-004|Dipo le=-0.2976663,-0.5957221,1.378415|PG=C01 [X(C8H8O2S1)]||@ LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 13:08:38 2018. 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\EXO2P.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1375604554,-1.9019468707,0.8611889381 C,0,-0.4580007867,-1.3961288219,-0.5299053847 C,0,-1.3746708559,-0.1807490181,-0.4111012315 C,0,-0.8511384325,0.83060551,0.5410397291 C,0,0.4593416439,0.4106340912,1.1625601566 C,0,0.3510453218,-0.9770001017,1.7034115975 H,0,-2.8534088826,-0.8319161239,-1.8000946164 H,0,-0.2901405857,-2.9464603939,1.0867075029 H,0,-0.8180608494,-2.1723216784,-1.234517409 C,0,-2.5077867762,-0.0783490005,-1.1063069566 C,0,-1.4420965978,1.9937679677,0.8253483116 H,0,0.8481815495,1.1464602727,1.8886649354 H,0,0.6589974083,-1.1621025431,2.7251363462 H,0,-1.0358453369,2.7174751213,1.5162683644 H,0,-2.3696121092,2.3161308314,0.3740601217 H,0,-3.1705928995,0.7745359693,-1.0424326009 S,0,1.6309764084,0.2667600339,-0.2997411866 O,0,1.5609224279,1.525083903,-1.0287135234 O,0,0.7905691779,-0.9679944983,-1.1162636243 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.343 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0794 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5269 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1084 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.4443 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3333 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.51 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3353 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4932 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1045 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.8793 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0831 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.081 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.082 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4559 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.7022 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.0233 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.0243 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.9344 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.7472 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 114.7555 calculate D2E/DX2 analytically ! ! A6 A(1,2,19) 106.7978 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 114.32 calculate D2E/DX2 analytically ! ! A8 A(3,2,19) 108.3375 calculate D2E/DX2 analytically ! ! A9 A(9,2,19) 103.3159 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3631 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.0561 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.5805 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3715 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.0275 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.5976 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 110.1576 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 113.0073 calculate D2E/DX2 analytically ! ! A18 A(4,5,17) 104.0099 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 113.9864 calculate D2E/DX2 analytically ! ! A20 A(6,5,17) 104.8271 calculate D2E/DX2 analytically ! ! A21 A(12,5,17) 110.0635 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.0564 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.2646 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 118.6779 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.559 calculate D2E/DX2 analytically ! ! A26 A(3,10,16) 123.3898 calculate D2E/DX2 analytically ! ! A27 A(7,10,16) 113.0474 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.6082 calculate D2E/DX2 analytically ! ! A29 A(4,11,15) 123.4201 calculate D2E/DX2 analytically ! ! A30 A(14,11,15) 112.9639 calculate D2E/DX2 analytically ! ! A31 A(5,17,18) 107.0636 calculate D2E/DX2 analytically ! ! A32 A(5,17,19) 96.9484 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.2845 calculate D2E/DX2 analytically ! ! A34 A(2,19,17) 116.5564 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -53.1564 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 177.3923 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) 63.5555 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 128.2981 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -1.1532 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,19) -114.99 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 2.0681 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -178.3143 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -179.5027 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.1149 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 50.3738 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -129.8076 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -179.9343 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -0.1157 calculate D2E/DX2 analytically ! ! D15 D(19,2,3,4) -65.3481 calculate D2E/DX2 analytically ! ! D16 D(19,2,3,10) 114.4705 calculate D2E/DX2 analytically ! ! D17 D(1,2,19,17) -59.7036 calculate D2E/DX2 analytically ! ! D18 D(3,2,19,17) 57.2797 calculate D2E/DX2 analytically ! ! D19 D(9,2,19,17) 178.9007 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.1036 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 179.2447 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -179.9146 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -0.5663 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) -0.4582 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,16) -179.696 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) 179.3356 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,16) 0.0978 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -50.0394 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -178.8202 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,17) 61.8336 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) 130.5941 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,12) 1.8133 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,17) -117.5329 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,14) -179.4363 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,15) -0.5236 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,14) -0.1517 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,15) 178.761 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 50.7398 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,13) -128.9043 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) 178.9857 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,13) -0.6583 calculate D2E/DX2 analytically ! ! D42 D(17,5,6,1) -60.6028 calculate D2E/DX2 analytically ! ! D43 D(17,5,6,13) 119.7531 calculate D2E/DX2 analytically ! ! D44 D(4,5,17,18) 52.9176 calculate D2E/DX2 analytically ! ! D45 D(4,5,17,19) -61.9126 calculate D2E/DX2 analytically ! ! D46 D(6,5,17,18) 168.6044 calculate D2E/DX2 analytically ! ! D47 D(6,5,17,19) 53.7742 calculate D2E/DX2 analytically ! ! D48 D(12,5,17,18) -68.4137 calculate D2E/DX2 analytically ! ! D49 D(12,5,17,19) 176.756 calculate D2E/DX2 analytically ! ! D50 D(5,17,19,2) 3.5331 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,2) -107.8573 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 -0.137560 -1.901947 0.861189 2 6 0 -0.458001 -1.396129 -0.529905 3 6 0 -1.374671 -0.180749 -0.411101 4 6 0 -0.851138 0.830606 0.541040 5 6 0 0.459342 0.410634 1.162560 6 6 0 0.351045 -0.977000 1.703412 7 1 0 -2.853409 -0.831916 -1.800095 8 1 0 -0.290141 -2.946460 1.086708 9 1 0 -0.818061 -2.172322 -1.234517 10 6 0 -2.507787 -0.078349 -1.106307 11 6 0 -1.442097 1.993768 0.825348 12 1 0 0.848182 1.146460 1.888665 13 1 0 0.658997 -1.162103 2.725136 14 1 0 -1.035845 2.717475 1.516268 15 1 0 -2.369612 2.316131 0.374060 16 1 0 -3.170593 0.774536 -1.042433 17 16 0 1.630976 0.266760 -0.299741 18 8 0 1.560922 1.525084 -1.028714 19 8 0 0.790569 -0.967994 -1.116264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514489 0.000000 3 C 2.472183 1.526940 0.000000 4 C 2.842276 2.501965 1.484418 0.000000 5 C 2.407311 2.640142 2.487920 1.509974 0.000000 6 C 1.342982 2.412038 2.843110 2.462477 1.493244 7 H 3.950092 2.769422 2.130725 3.500568 4.614712 8 H 1.079420 2.246139 3.326980 3.857292 3.440576 9 H 2.219948 1.108421 2.225801 3.488735 3.748253 10 C 3.579738 2.504078 1.333322 2.506877 3.767056 11 C 4.108490 3.781079 2.502374 1.335294 2.497097 12 H 3.364548 3.744376 3.462872 2.191699 1.104475 13 H 2.157817 3.449312 3.864563 3.319891 2.225985 14 H 4.751327 4.630601 3.497036 2.132009 2.771680 15 H 4.797033 4.272269 2.800142 2.130828 3.500804 16 H 4.470640 3.511784 2.129903 2.808985 4.262727 17 S 3.029649 2.679925 3.040819 2.680621 1.879296 18 O 4.266277 3.585853 3.450945 2.960484 2.693911 19 O 2.375713 1.444314 2.409414 2.945644 2.683909 6 7 8 9 10 6 C 0.000000 7 H 4.750172 0.000000 8 H 2.161069 4.401735 0.000000 9 H 3.380389 2.501841 2.503213 0.000000 10 C 4.107921 1.081045 4.237137 2.693758 0.000000 11 C 3.579360 4.107218 5.079485 4.689219 3.026658 12 H 2.188732 5.587727 4.323299 4.852313 4.661817 13 H 1.083060 5.737921 2.601777 4.345239 5.087534 14 H 3.950650 5.186519 5.728941 5.614656 4.106233 15 H 4.473686 3.856320 5.703239 5.014084 2.818530 16 H 4.796819 1.804258 5.164887 3.775616 1.082037 17 S 2.682869 4.854674 3.992207 3.580602 4.230722 18 O 3.897273 5.063279 5.281680 4.401446 4.373947 19 O 2.853740 3.710083 3.152038 2.012978 3.416244 11 12 13 14 15 11 C 0.000000 12 H 2.663446 0.000000 13 H 4.240673 2.462709 0.000000 14 H 1.079890 2.481194 4.402837 0.000000 15 H 1.080678 3.743842 5.176692 1.801291 0.000000 16 H 2.821849 4.988006 5.710596 3.857345 2.241548 17 S 3.700292 2.485108 3.483716 4.051646 4.545177 18 O 3.560243 3.026954 4.703810 3.826478 4.247662 19 O 4.186489 3.674756 3.848551 4.883513 4.795132 16 17 18 19 16 H 0.000000 17 S 4.885130 0.000000 18 O 4.790694 1.455915 0.000000 19 O 4.328125 1.702237 2.610852 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 -0.138249 -1.910823 0.862915 2 6 0 -0.459137 -1.404936 -0.528052 3 6 0 -1.376009 -0.189743 -0.408903 4 6 0 -0.852430 0.821623 0.543200 5 6 0 0.458287 0.401844 1.164351 6 6 0 0.350392 -0.985861 1.705100 7 1 0 -2.854973 -0.841063 -1.797584 8 1 0 -0.290572 -2.955387 1.088374 9 1 0 -0.819226 -2.181132 -1.232645 10 6 0 -2.509320 -0.087495 -1.103813 11 6 0 -1.443539 1.984646 0.827766 12 1 0 0.847169 1.137677 1.890427 13 1 0 0.658638 -1.171000 2.726730 14 1 0 -1.037252 2.708366 1.518652 15 1 0 -2.371230 2.306873 0.376742 16 1 0 -3.172273 0.765257 -1.039692 17 16 0 1.629581 0.258330 -0.298259 18 8 0 1.559102 1.516709 -1.027096 19 8 0 0.789204 -0.976509 -1.114685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3569215 1.1199464 0.9692361 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 352.8106888721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\EXO2P.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) = -0.323582438041E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.04D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.53D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.81D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.62D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.03 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 -- -1.17298 -1.11255 -1.03886 -1.01196 -0.98341 Alpha occ. eigenvalues -- -0.90304 -0.86568 -0.79884 -0.78175 -0.71129 Alpha occ. eigenvalues -- -0.64582 -0.63740 -0.61303 -0.59767 -0.55690 Alpha occ. eigenvalues -- -0.54777 -0.52786 -0.51912 -0.50480 -0.49423 Alpha occ. eigenvalues -- -0.47267 -0.46709 -0.45289 -0.43334 -0.40921 Alpha occ. eigenvalues -- -0.39722 -0.38785 -0.36011 -0.32185 Alpha virt. eigenvalues -- -0.00887 -0.00173 0.01788 0.03442 0.04161 Alpha virt. eigenvalues -- 0.06332 0.11373 0.11651 0.12694 0.13545 Alpha virt. eigenvalues -- 0.13601 0.14829 0.18324 0.18883 0.20151 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20426 0.20694 0.20979 Alpha virt. eigenvalues -- 0.21183 0.21348 0.22116 0.22384 0.22815 Alpha virt. eigenvalues -- 0.23223 0.23516 0.26764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250190 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843369 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047133 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912332 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414606 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095576 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843082 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835862 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851048 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311793 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360130 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821103 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850287 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839189 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837232 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839290 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822630 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652716 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572431 Mulliken charges: 1 1 C -0.250190 2 C 0.156631 3 C -0.047133 4 C 0.087668 5 C -0.414606 6 C -0.095576 7 H 0.156918 8 H 0.164138 9 H 0.148952 10 C -0.311793 11 C -0.360130 12 H 0.178897 13 H 0.149713 14 H 0.160811 15 H 0.162768 16 H 0.160710 17 S 1.177370 18 O -0.652716 19 O -0.572431 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.086053 2 C 0.305583 3 C -0.047133 4 C 0.087668 5 C -0.235709 6 C 0.054137 10 C 0.005834 11 C -0.036551 17 S 1.177370 18 O -0.652716 19 O -0.572431 APT charges: 1 1 C -0.365538 2 C 0.368846 3 C -0.046831 4 C 0.177718 5 C -0.546997 6 C -0.051547 7 H 0.202106 8 H 0.202570 9 H 0.104721 10 C -0.393385 11 C -0.468811 12 H 0.170727 13 H 0.173285 14 H 0.205933 15 H 0.175468 16 H 0.170107 17 S 1.409396 18 O -0.714664 19 O -0.773097 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.162968 2 C 0.473567 3 C -0.046831 4 C 0.177718 5 C -0.376270 6 C 0.121738 10 C -0.021172 11 C -0.087410 17 S 1.409396 18 O -0.714664 19 O -0.773097 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7554 Y= -1.5146 Z= 3.5036 Tot= 3.8910 N-N= 3.528106888721D+02 E-N=-6.336962127562D+02 KE=-3.453550517534D+01 Exact polarizability: 89.164 7.460 110.073 9.821 12.805 79.854 Approx polarizability: 63.254 7.799 92.954 9.996 9.856 63.911 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 --- -0.0569 -0.0208 -0.0091 5.4911 7.2537 8.6460 Low frequencies --- 55.8211 111.1538 177.7325 Diagonal vibrational polarizability: 31.2230066 11.5858195 24.3953726 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 -- 55.8192 111.1536 177.7323 Red. masses -- 4.0857 6.3238 5.3490 Frc consts -- 0.0075 0.0460 0.0996 IR Inten -- 0.3184 4.3210 4.9849 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.08 -0.04 -0.09 -0.01 0.16 -0.04 0.08 2 6 0.01 0.02 -0.06 0.02 -0.03 0.00 -0.08 -0.08 0.13 3 6 -0.06 -0.04 0.03 0.07 0.00 0.00 -0.06 -0.07 0.08 4 6 0.01 0.01 -0.06 0.10 -0.01 0.00 -0.03 -0.05 0.03 5 6 -0.04 -0.02 0.00 0.02 -0.11 0.09 -0.01 -0.01 0.02 6 6 -0.03 -0.04 -0.04 -0.02 -0.13 0.02 0.16 0.00 0.04 7 1 -0.24 -0.21 0.30 0.07 0.08 -0.04 0.16 0.08 -0.23 8 1 0.04 -0.04 -0.11 -0.07 -0.09 -0.04 0.31 -0.06 0.10 9 1 0.04 0.03 -0.10 0.03 0.01 -0.04 -0.11 -0.14 0.21 10 6 -0.19 -0.16 0.23 0.09 0.06 -0.02 0.11 0.06 -0.18 11 6 0.11 0.10 -0.23 0.27 0.12 -0.18 0.05 0.03 -0.13 12 1 -0.07 -0.04 0.04 0.03 -0.16 0.14 0.00 0.04 -0.04 13 1 -0.06 -0.06 -0.03 -0.03 -0.17 0.02 0.30 0.02 0.00 14 1 0.16 0.15 -0.30 0.33 0.13 -0.22 0.11 0.10 -0.24 15 1 0.16 0.14 -0.30 0.37 0.24 -0.31 0.07 0.03 -0.17 16 1 -0.26 -0.23 0.33 0.12 0.09 -0.02 0.21 0.15 -0.36 17 16 0.02 0.00 0.05 -0.05 0.07 0.00 -0.09 -0.04 -0.06 18 8 0.12 0.05 0.12 -0.41 0.07 0.02 0.09 0.12 0.21 19 8 -0.02 0.09 -0.05 0.08 -0.07 0.09 -0.22 0.07 -0.09 4 5 6 A A A Frequencies -- 226.5045 293.3478 302.8893 Red. masses -- 7.0772 6.3894 3.2873 Frc consts -- 0.2139 0.3239 0.1777 IR Inten -- 14.5750 5.2712 5.5613 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.06 -0.10 0.20 0.10 -0.07 -0.02 -0.05 0.00 2 6 0.02 0.04 -0.02 0.06 0.05 -0.07 -0.05 -0.03 0.01 3 6 -0.04 0.00 0.08 0.10 0.08 -0.04 -0.03 -0.03 -0.01 4 6 -0.09 0.00 0.11 0.03 0.10 -0.04 0.00 -0.05 0.00 5 6 -0.11 0.01 0.13 0.00 0.10 0.00 0.00 -0.02 -0.01 6 6 0.10 -0.08 -0.02 0.02 0.12 0.01 0.13 -0.06 -0.07 7 1 0.10 0.15 -0.14 -0.14 0.17 0.15 -0.27 0.38 0.03 8 1 0.46 -0.13 -0.23 0.39 0.06 -0.11 -0.01 -0.05 0.01 9 1 -0.01 0.07 -0.04 -0.07 0.02 0.03 -0.01 -0.01 -0.03 10 6 0.04 0.09 -0.04 0.00 0.12 0.12 -0.06 0.22 0.09 11 6 -0.01 0.09 -0.09 -0.18 0.01 -0.07 -0.13 -0.08 -0.15 12 1 -0.17 -0.03 0.20 0.05 0.16 -0.08 -0.05 -0.02 0.03 13 1 0.21 -0.15 -0.07 -0.03 0.12 0.03 0.32 -0.10 -0.13 14 1 -0.02 0.13 -0.13 -0.38 0.08 -0.05 -0.28 0.04 -0.20 15 1 0.06 0.11 -0.21 -0.20 -0.16 -0.16 -0.14 -0.24 -0.26 16 1 0.05 0.10 -0.03 0.04 0.15 0.26 0.10 0.35 0.25 17 16 -0.04 0.02 0.19 0.02 -0.19 0.03 0.01 0.05 -0.01 18 8 -0.01 -0.27 -0.31 -0.24 -0.09 0.22 0.07 0.05 -0.01 19 8 -0.07 0.15 -0.07 0.04 -0.08 -0.17 0.06 -0.09 0.15 7 8 9 A A A Frequencies -- 345.6733 363.7636 392.5635 Red. masses -- 3.5186 6.8789 2.6554 Frc consts -- 0.2477 0.5363 0.2411 IR Inten -- 0.9159 34.9806 2.5194 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 2 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 3 6 -0.09 0.07 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 4 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 5 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 0.06 -0.02 0.06 6 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 7 1 0.02 -0.20 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 8 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 9 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 10 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 11 6 0.05 0.08 0.09 0.03 -0.19 -0.07 -0.14 0.04 -0.08 12 1 -0.11 0.06 -0.04 0.02 0.06 -0.04 0.13 -0.10 0.09 13 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 14 1 0.19 -0.03 0.14 0.01 -0.12 -0.15 -0.37 0.22 -0.13 15 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 16 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 17 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 18 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 19 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 10 11 12 A A A Frequencies -- 445.4765 470.6916 512.1843 Red. masses -- 3.3224 2.9827 3.6151 Frc consts -- 0.3885 0.3893 0.5588 IR Inten -- 12.1844 7.9793 10.0174 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.04 -0.11 0.17 0.02 0.08 0.08 0.03 2 6 0.01 0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 3 6 -0.15 -0.08 0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 4 6 -0.15 -0.05 0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 5 6 -0.02 0.00 -0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 6 6 -0.09 0.03 -0.02 0.12 0.05 0.02 0.00 -0.05 0.21 7 1 0.23 0.23 -0.39 0.19 0.26 -0.36 -0.02 0.01 -0.14 8 1 0.11 -0.04 -0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 9 1 0.05 0.09 -0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 10 6 -0.01 0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 11 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 12 1 0.04 0.02 -0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 13 1 -0.24 0.09 0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 14 1 0.28 0.29 -0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 15 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 0.27 0.13 -0.45 16 1 -0.12 -0.06 0.10 -0.18 -0.16 0.40 -0.31 -0.14 0.04 17 16 0.13 -0.03 -0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 18 8 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 19 8 0.07 0.00 0.05 0.07 -0.06 -0.11 0.05 0.03 0.04 13 14 15 A A A Frequencies -- 562.0484 614.5400 618.2545 Red. masses -- 2.7356 1.8408 1.2964 Frc consts -- 0.5092 0.4096 0.2920 IR Inten -- 8.9886 6.3042 5.1250 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.11 0.00 0.03 -0.07 -0.02 0.06 -0.02 2 6 -0.10 0.04 -0.06 -0.06 -0.06 -0.05 0.02 0.03 -0.03 3 6 -0.05 0.03 0.02 -0.01 -0.07 0.07 -0.05 -0.03 0.04 4 6 0.15 -0.05 0.00 0.00 -0.05 0.06 -0.03 -0.03 0.05 5 6 0.14 0.06 0.07 0.04 0.10 0.02 -0.02 0.00 0.04 6 6 -0.06 0.06 0.00 -0.04 0.09 -0.10 0.02 0.00 0.02 7 1 0.12 -0.08 -0.07 0.03 -0.01 0.01 -0.34 -0.29 0.47 8 1 0.32 0.02 -0.19 0.08 0.04 0.01 -0.11 0.07 -0.03 9 1 -0.13 0.06 -0.07 -0.01 -0.02 -0.12 0.05 0.04 -0.05 10 6 -0.03 -0.02 -0.04 0.04 -0.01 0.01 -0.01 0.00 -0.01 11 6 0.06 -0.12 -0.03 0.03 -0.03 0.00 0.01 0.00 0.00 12 1 0.14 0.04 0.08 0.05 0.10 0.00 0.00 0.02 0.02 13 1 -0.24 -0.02 0.05 -0.12 0.05 -0.08 0.02 -0.05 0.01 14 1 0.16 0.16 -0.39 -0.28 -0.29 0.45 0.07 0.05 -0.10 15 1 -0.21 -0.48 0.25 0.38 0.27 -0.52 -0.02 -0.02 0.04 16 1 -0.14 -0.11 -0.10 0.09 0.03 -0.05 0.34 0.32 -0.54 17 16 -0.07 0.01 0.02 0.02 -0.01 -0.01 0.00 -0.01 -0.01 18 8 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 19 8 -0.02 -0.05 0.09 -0.03 0.02 0.07 0.06 -0.01 -0.03 16 17 18 A A A Frequencies -- 630.4095 697.9546 751.3315 Red. masses -- 6.4547 3.5298 4.8000 Frc consts -- 1.5114 1.0131 1.5964 IR Inten -- 59.8259 47.3099 3.1254 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 2 6 -0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 3 6 -0.09 0.06 0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 4 6 0.00 -0.02 0.07 -0.03 -0.02 -0.01 0.18 0.17 -0.28 5 6 0.07 -0.04 -0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 6 6 -0.02 -0.02 0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 7 1 0.05 -0.09 0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 8 1 0.07 -0.02 -0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 9 1 -0.47 -0.05 0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 10 6 -0.06 0.01 -0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 11 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.02 12 1 0.04 -0.06 0.01 -0.30 0.07 0.34 -0.16 -0.04 0.23 13 1 -0.25 0.07 0.13 0.35 -0.26 -0.16 0.25 -0.22 -0.05 14 1 -0.24 -0.05 0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 15 1 0.16 0.04 -0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 16 1 -0.12 -0.03 -0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 17 16 0.12 0.15 0.12 0.12 0.01 -0.05 -0.01 -0.01 -0.02 18 8 0.00 0.09 -0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 19 8 -0.10 -0.37 -0.26 -0.09 -0.04 -0.03 0.10 -0.03 -0.07 19 20 21 A A A Frequencies -- 821.2079 837.6020 864.3904 Red. masses -- 2.3205 3.9220 1.8649 Frc consts -- 0.9220 1.6212 0.8210 IR Inten -- 13.9596 3.0973 15.1320 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 2 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 3 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 4 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 5 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 6 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 7 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 8 1 -0.51 0.06 0.33 -0.35 0.25 -0.13 0.51 -0.08 -0.08 9 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 10 6 -0.12 0.00 -0.08 0.08 -0.05 0.02 -0.05 -0.03 -0.06 11 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 12 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 13 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 14 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 15 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 16 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 17 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 22 23 24 A A A Frequencies -- 931.9586 948.7526 966.9012 Red. masses -- 1.7899 1.5853 1.5881 Frc consts -- 0.9160 0.8407 0.8748 IR Inten -- 7.3060 9.8037 3.2366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 2 6 0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 3 6 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 4 6 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 5 6 0.08 0.05 0.03 0.12 0.02 0.05 0.06 0.02 0.01 6 6 0.01 -0.02 -0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 7 1 -0.47 0.26 -0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 8 1 0.13 -0.10 -0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 9 1 -0.11 0.15 0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 10 6 0.03 -0.12 -0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 11 6 -0.03 0.00 -0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 12 1 0.12 -0.01 0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 13 1 -0.18 -0.05 0.01 -0.13 -0.10 0.05 0.63 -0.19 -0.23 14 1 0.11 -0.10 0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 15 1 -0.01 0.18 0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 16 1 0.41 0.20 0.38 -0.20 -0.09 -0.19 0.02 0.01 0.03 17 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 -0.02 -0.03 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 25 26 27 A A A Frequencies -- 1029.5959 1035.4357 1041.9486 Red. masses -- 1.3867 3.1864 1.4068 Frc consts -- 0.8661 2.0128 0.8998 IR Inten -- 14.4545 71.1182 129.3448 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.05 0.00 0.01 0.01 -0.02 0.01 2 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 -0.06 -0.01 -0.01 3 6 -0.01 0.00 0.02 -0.03 -0.06 0.01 -0.02 -0.01 0.04 4 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 -0.01 0.01 5 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 -0.01 0.00 0.01 6 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.00 0.01 7 1 -0.10 -0.07 0.13 0.00 -0.25 0.32 -0.37 -0.26 0.45 8 1 -0.01 0.02 0.04 0.09 -0.11 -0.45 -0.01 0.01 0.11 9 1 -0.03 0.01 0.00 0.45 -0.13 0.00 -0.09 0.10 -0.10 10 6 0.03 0.02 -0.04 0.02 0.10 -0.04 0.08 0.05 -0.12 11 6 -0.09 -0.07 0.12 0.01 0.01 0.03 0.02 0.02 -0.04 12 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 0.05 0.03 -0.06 13 1 0.01 0.00 0.00 0.09 -0.04 -0.03 -0.02 0.05 0.03 14 1 0.34 0.28 -0.50 -0.08 0.11 -0.03 -0.08 -0.11 0.15 15 1 0.34 0.30 -0.49 0.04 -0.05 -0.10 -0.10 -0.08 0.16 16 1 -0.08 -0.08 0.15 -0.32 -0.19 0.05 -0.28 -0.27 0.52 17 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 19 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 0.03 0.01 -0.02 28 29 30 A A A Frequencies -- 1060.5990 1073.8688 1091.8216 Red. masses -- 2.0630 2.3394 1.9764 Frc consts -- 1.3672 1.5895 1.3881 IR Inten -- 9.5360 138.5198 118.5982 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 2 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 3 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 4 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 5 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 6 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 7 1 0.01 -0.08 0.10 -0.10 0.08 -0.08 0.05 -0.01 -0.01 8 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.21 9 1 0.02 -0.44 0.60 -0.10 0.26 -0.33 -0.11 0.02 0.03 10 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 11 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 12 1 -0.05 -0.35 0.27 -0.23 -0.34 0.42 0.45 0.44 -0.64 13 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 14 1 -0.02 -0.03 0.04 0.10 -0.09 0.00 0.00 0.08 -0.08 15 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 16 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 17 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 18 8 0.00 -0.10 0.05 0.01 -0.17 0.10 0.00 -0.15 0.09 19 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 1118.2227 1145.8422 1195.4026 Red. masses -- 1.7395 1.1680 1.4676 Frc consts -- 1.2815 0.9035 1.2356 IR Inten -- 52.3768 3.5931 6.3218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.01 -0.02 0.02 0.00 0.00 -0.02 2 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.02 0.01 3 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 4 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 5 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 6 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 7 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.09 -0.06 8 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 9 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 10 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 11 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 12 1 0.74 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.32 -0.18 13 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 14 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 15 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 16 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 17 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 1198.5131 1225.1742 1257.6382 Red. masses -- 1.4971 2.2575 1.8294 Frc consts -- 1.2670 1.9965 1.7048 IR Inten -- 20.3074 13.6624 42.1034 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 2 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.04 3 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 4 6 -0.04 -0.01 -0.02 -0.06 -0.01 -0.05 0.01 0.00 0.02 5 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 6 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 7 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 8 1 -0.11 0.01 -0.15 0.12 0.03 0.54 -0.01 -0.02 -0.01 9 1 0.62 0.28 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 10 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 11 6 0.01 0.02 0.01 0.02 0.02 0.02 0.02 -0.02 0.00 12 1 0.13 -0.21 0.15 0.06 0.02 -0.01 0.27 -0.47 0.34 13 1 -0.03 -0.03 0.00 -0.04 -0.13 -0.01 -0.14 -0.60 0.00 14 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 15 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 16 1 -0.03 -0.02 -0.01 0.09 0.05 0.05 0.02 0.01 0.01 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 19 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 37 38 39 A A A Frequencies -- 1310.9947 1312.4835 1330.4289 Red. masses -- 2.2657 2.4112 1.1553 Frc consts -- 2.2943 2.4472 1.2048 IR Inten -- 16.4612 0.1156 18.0605 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.18 0.00 -0.01 0.01 0.00 -0.01 0.01 2 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 -0.02 0.02 -0.01 3 6 0.00 0.00 0.01 -0.06 0.20 0.08 0.04 -0.02 0.01 4 6 0.02 0.00 0.01 -0.18 -0.03 -0.14 -0.04 0.03 -0.01 5 6 -0.01 -0.13 0.02 0.09 -0.03 0.08 0.03 -0.03 0.02 6 6 0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 0.01 -0.01 7 1 -0.03 0.02 -0.01 0.24 -0.17 0.06 -0.38 0.29 -0.08 8 1 -0.22 -0.13 -0.60 -0.04 -0.04 -0.17 0.00 0.00 0.00 9 1 -0.03 -0.02 -0.02 0.14 -0.15 0.02 0.06 -0.04 0.02 10 6 0.00 -0.01 0.00 0.01 -0.03 -0.02 0.04 0.00 0.03 11 6 -0.01 0.00 -0.01 0.03 0.01 0.02 -0.02 0.04 0.01 12 1 -0.09 0.03 -0.06 0.16 -0.08 0.04 -0.05 0.07 -0.04 13 1 -0.18 -0.60 -0.12 0.05 0.13 0.01 0.01 0.03 0.00 14 1 -0.07 0.06 -0.03 0.14 -0.11 0.03 0.39 -0.27 0.10 15 1 0.00 0.13 0.09 -0.03 -0.42 -0.26 -0.05 -0.43 -0.28 16 1 0.00 -0.01 -0.02 0.37 0.26 0.41 -0.28 -0.23 -0.33 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.7549 1735.4181 1790.8852 Red. masses -- 1.4464 8.5723 9.7415 Frc consts -- 1.5549 15.2110 18.4081 IR Inten -- 40.2915 6.4483 6.4762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.21 0.37 0.40 0.00 0.01 0.00 2 6 0.01 0.02 0.01 -0.02 -0.03 -0.02 -0.02 0.00 -0.01 3 6 -0.01 -0.09 -0.07 0.00 0.01 0.00 0.25 -0.07 0.12 4 6 0.07 0.06 0.08 0.00 -0.01 -0.01 -0.29 0.54 0.12 5 6 -0.01 -0.02 -0.01 0.02 0.03 0.03 0.04 -0.03 0.01 6 6 0.00 0.01 -0.01 -0.21 -0.44 -0.33 0.00 -0.02 0.00 7 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 8 1 0.00 0.00 0.00 0.03 0.30 -0.12 0.00 0.01 0.00 9 1 -0.13 0.10 -0.03 -0.02 0.16 -0.15 0.02 -0.04 -0.01 10 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 11 6 -0.05 0.06 0.00 0.00 0.01 0.00 0.23 -0.44 -0.11 12 1 -0.14 0.11 -0.06 -0.03 0.16 -0.17 -0.09 0.07 -0.03 13 1 -0.02 -0.03 -0.01 -0.06 0.11 -0.29 0.00 0.01 0.01 14 1 0.44 -0.30 0.12 0.00 0.01 0.00 -0.11 -0.18 -0.18 15 1 -0.05 -0.32 -0.22 0.00 -0.01 0.00 0.23 -0.07 0.12 16 1 0.22 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.3761 2705.3219 2720.1841 Red. masses -- 9.9222 1.0676 1.0705 Frc consts -- 19.0121 4.6035 4.6668 IR Inten -- 0.5006 55.7616 40.0879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 3 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 8 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 9 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.01 -0.03 -0.03 10 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 12 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 13 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 14 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 15 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.15 0.06 -0.07 16 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7171 2729.3874 2757.6753 Red. masses -- 1.0944 1.0934 1.0724 Frc consts -- 4.7834 4.7990 4.8048 IR Inten -- 78.6490 75.7658 100.6333 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 -0.01 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.07 7 1 -0.25 -0.43 -0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.44 -0.09 9 1 -0.03 -0.07 -0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 10 6 -0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 11 6 0.01 0.00 0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 12 1 -0.03 -0.06 -0.06 0.10 0.18 0.18 0.03 0.06 0.06 13 1 0.00 0.00 0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 14 1 -0.03 -0.07 -0.06 0.20 0.45 0.40 0.00 0.00 0.00 15 1 -0.11 0.04 -0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 16 1 0.47 -0.54 -0.01 0.08 -0.09 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0005 2781.0545 2789.7358 Red. masses -- 1.0818 1.0554 1.0549 Frc consts -- 4.9012 4.8095 4.8370 IR Inten -- 157.2397 169.5151 124.2416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 0.10 0.22 0.20 8 1 0.13 0.85 -0.18 0.01 0.06 -0.01 0.01 0.07 -0.01 9 1 0.02 0.04 0.04 0.01 0.02 0.02 0.01 0.01 0.01 10 6 0.01 0.00 0.00 -0.05 0.00 -0.03 -0.02 0.00 -0.02 11 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.05 0.01 12 1 -0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 -0.03 -0.03 13 1 -0.13 0.07 -0.42 -0.01 0.00 -0.03 -0.02 0.01 -0.05 14 1 0.01 0.02 0.02 0.12 0.22 0.21 -0.24 -0.44 -0.42 15 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 0.52 -0.18 0.25 16 1 -0.05 0.06 0.00 0.37 -0.48 -0.04 0.19 -0.24 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1330.026271611.453211862.02430 X 0.99513 -0.07513 0.06384 Y 0.07180 0.99601 0.05298 Z -0.06757 -0.04813 0.99655 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06512 0.05375 0.04652 Rotational constants (GHZ): 1.35692 1.11995 0.96924 Zero-point vibrational energy 353087.6 (Joules/Mol) 84.38995 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.31 159.92 255.72 325.89 422.06 (Kelvin) 435.79 497.35 523.37 564.81 640.94 677.22 736.92 808.66 884.18 889.53 907.02 1004.20 1081.00 1181.53 1205.12 1243.66 1340.88 1365.04 1391.15 1481.36 1489.76 1499.13 1525.96 1545.06 1570.89 1608.87 1648.61 1719.92 1724.39 1762.75 1809.46 1886.23 1888.37 1914.19 1943.43 2496.88 2576.68 2594.65 3892.35 3913.73 3918.82 3926.97 3967.67 3989.72 4001.31 4013.80 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144076 Thermal correction to Enthalpy= 0.145020 Thermal correction to Gibbs Free Energy= 0.099658 Sum of electronic and zero-point Energies= 0.102126 Sum of electronic and thermal Energies= 0.111718 Sum of electronic and thermal Enthalpies= 0.112662 Sum of electronic and thermal Free Energies= 0.067300 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.409 37.976 95.474 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.769 Vibrational 88.632 32.014 24.440 Vibration 1 0.596 1.975 4.600 Vibration 2 0.607 1.940 3.249 Vibration 3 0.628 1.870 2.352 Vibration 4 0.650 1.801 1.906 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.401 Vibration 7 0.724 1.584 1.186 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.990 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.144777D-45 -45.839300 -105.548890 Total V=0 0.104446D+17 16.018891 36.884860 Vib (Bot) 0.236487D-59 -59.626192 -137.294382 Vib (Bot) 1 0.370123D+01 0.568346 1.308666 Vib (Bot) 2 0.184215D+01 0.265325 0.610932 Vib (Bot) 3 0.113095D+01 0.053445 0.123061 Vib (Bot) 4 0.870877D+00 -0.060043 -0.138254 Vib (Bot) 5 0.650704D+00 -0.186616 -0.429700 Vib (Bot) 6 0.626851D+00 -0.202836 -0.467047 Vib (Bot) 7 0.535232D+00 -0.271458 -0.625055 Vib (Bot) 8 0.502606D+00 -0.298772 -0.687949 Vib (Bot) 9 0.456489D+00 -0.340569 -0.784190 Vib (Bot) 10 0.386362D+00 -0.413006 -0.950980 Vib (Bot) 11 0.358145D+00 -0.445941 -1.026817 Vib (Bot) 12 0.317400D+00 -0.498392 -1.147591 Vib (Bot) 13 0.275977D+00 -0.559128 -1.287439 Vib (Bot) 14 0.239338D+00 -0.620989 -1.429879 Vib (Bot) 15 0.236974D+00 -0.625300 -1.439806 Vib (V=0) 0.170608D+03 2.231999 5.139368 Vib (V=0) 1 0.423485D+01 0.626838 1.443348 Vib (V=0) 2 0.240880D+01 0.381800 0.879128 Vib (V=0) 3 0.173655D+01 0.239687 0.551900 Vib (V=0) 4 0.150420D+01 0.177307 0.408264 Vib (V=0) 5 0.132062D+01 0.120778 0.278101 Vib (V=0) 6 0.130184D+01 0.114556 0.263776 Vib (V=0) 7 0.123244D+01 0.090767 0.208999 Vib (V=0) 8 0.120895D+01 0.082409 0.189754 Vib (V=0) 9 0.117704D+01 0.070791 0.163002 Vib (V=0) 10 0.113188D+01 0.053801 0.123882 Vib (V=0) 11 0.111503D+01 0.047288 0.108886 Vib (V=0) 12 0.109224D+01 0.038316 0.088227 Vib (V=0) 13 0.107111D+01 0.029833 0.068693 Vib (V=0) 14 0.105433D+01 0.022977 0.052906 Vib (V=0) 15 0.105331D+01 0.022558 0.051941 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715119D+06 5.854378 13.480204 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144804 0.000211499 0.000261343 2 6 0.000079571 0.000250213 0.000071072 3 6 0.000091555 -0.000077919 0.000046167 4 6 0.000037940 -0.000073615 -0.000005534 5 6 -0.000057876 -0.000211196 0.000020047 6 6 -0.000153475 0.000050316 -0.000521943 7 1 -0.000001728 -0.000001646 -0.000001303 8 1 -0.000017403 -0.000035616 -0.000022802 9 1 0.000018442 -0.000006785 0.000064795 10 6 0.000015622 -0.000015154 0.000007439 11 6 -0.000001504 0.000009209 0.000004354 12 1 0.000004444 -0.000022622 0.000002139 13 1 -0.000029880 -0.000020302 -0.000070697 14 1 -0.000001102 0.000001962 0.000001354 15 1 -0.000001546 0.000001657 -0.000000421 16 1 0.000001709 0.000001074 -0.000001702 17 16 -0.000026070 -0.000022865 0.000012452 18 8 -0.000006294 -0.000009634 0.000010879 19 8 -0.000097208 -0.000028576 0.000122361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521943 RMS 0.000104239 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000423990 RMS 0.000066573 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 --- 0.00220 0.00755 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02049 0.02261 0.02895 Eigenvalues --- 0.03557 0.03865 0.04373 0.04505 0.04939 Eigenvalues --- 0.05618 0.05750 0.08007 0.08482 0.08546 Eigenvalues --- 0.08716 0.09493 0.09671 0.09921 0.10447 Eigenvalues --- 0.10644 0.10688 0.13701 0.14373 0.15108 Eigenvalues --- 0.15562 0.16560 0.20006 0.25070 0.25903 Eigenvalues --- 0.26102 0.26826 0.26915 0.27064 0.27923 Eigenvalues --- 0.28084 0.28566 0.30236 0.32541 0.34514 Eigenvalues --- 0.36366 0.43343 0.48691 0.64442 0.77299 Eigenvalues --- 0.78143 Angle between quadratic step and forces= 59.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045566 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86197 -0.00014 0.00000 -0.00008 -0.00008 2.86189 R2 2.53787 -0.00042 0.00000 -0.00062 -0.00062 2.53725 R3 2.03981 0.00003 0.00000 0.00008 0.00008 2.03988 R4 2.88550 -0.00016 0.00000 -0.00046 -0.00046 2.88504 R5 2.09461 -0.00004 0.00000 -0.00003 -0.00003 2.09459 R6 2.72936 -0.00015 0.00000 -0.00044 -0.00044 2.72892 R7 2.80514 -0.00011 0.00000 -0.00013 -0.00013 2.80502 R8 2.51961 -0.00002 0.00000 0.00000 0.00000 2.51962 R9 2.85344 -0.00010 0.00000 -0.00014 -0.00014 2.85330 R10 2.52334 0.00001 0.00000 0.00002 0.00002 2.52336 R11 2.82182 -0.00027 0.00000 -0.00074 -0.00074 2.82109 R12 2.08716 -0.00001 0.00000 0.00003 0.00003 2.08719 R13 3.55135 -0.00008 0.00000 -0.00020 -0.00020 3.55116 R14 2.04669 -0.00007 0.00000 -0.00002 -0.00002 2.04666 R15 2.04288 0.00000 0.00000 0.00001 0.00001 2.04289 R16 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R19 2.75128 -0.00001 0.00000 -0.00003 -0.00003 2.75125 R20 3.21676 -0.00010 0.00000 -0.00020 -0.00020 3.21656 A1 2.00753 -0.00007 0.00000 -0.00084 -0.00084 2.00670 A2 2.07737 0.00000 0.00000 0.00001 0.00001 2.07737 A3 2.19797 0.00007 0.00000 0.00083 0.00083 2.19880 A4 1.89800 0.00001 0.00000 0.00009 0.00009 1.89809 A5 2.00286 -0.00003 0.00000 -0.00070 -0.00070 2.00216 A6 1.86397 -0.00001 0.00000 -0.00008 -0.00008 1.86389 A7 1.99526 -0.00001 0.00000 0.00015 0.00015 1.99541 A8 1.89085 0.00005 0.00000 0.00048 0.00048 1.89132 A9 1.80320 -0.00001 0.00000 0.00012 0.00012 1.80332 A10 1.96111 -0.00002 0.00000 -0.00005 -0.00005 1.96106 A11 2.13028 -0.00001 0.00000 -0.00003 -0.00003 2.13025 A12 2.19179 0.00003 0.00000 0.00007 0.00007 2.19187 A13 1.96125 -0.00005 0.00000 -0.00022 -0.00022 1.96104 A14 2.18214 0.00003 0.00000 0.00012 0.00012 2.18226 A15 2.13973 0.00002 0.00000 0.00010 0.00010 2.13983 A16 1.92261 -0.00003 0.00000 -0.00003 -0.00003 1.92258 A17 1.97235 -0.00001 0.00000 0.00011 0.00011 1.97246 A18 1.81532 0.00007 0.00000 0.00009 0.00009 1.81540 A19 1.98944 0.00003 0.00000 -0.00009 -0.00009 1.98935 A20 1.82958 -0.00003 0.00000 -0.00007 -0.00007 1.82951 A21 1.92097 -0.00003 0.00000 0.00001 0.00001 1.92098 A22 2.02557 0.00015 0.00000 0.00082 0.00082 2.02638 A23 2.18628 -0.00011 0.00000 -0.00074 -0.00074 2.18553 A24 2.07132 -0.00004 0.00000 -0.00007 -0.00007 2.07125 A25 2.15651 0.00000 0.00000 0.00002 0.00002 2.15653 A26 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A27 1.97305 0.00000 0.00000 0.00000 0.00000 1.97305 A28 2.15737 0.00000 0.00000 0.00001 0.00001 2.15738 A29 2.15409 0.00000 0.00000 -0.00001 -0.00001 2.15408 A30 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A31 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A32 1.69207 -0.00008 0.00000 -0.00035 -0.00035 1.69172 A33 1.94228 0.00004 0.00000 0.00014 0.00014 1.94242 A34 2.03429 0.00002 0.00000 0.00016 0.00016 2.03446 D1 -0.92775 -0.00003 0.00000 -0.00047 -0.00047 -0.92822 D2 3.09608 0.00000 0.00000 -0.00018 -0.00018 3.09590 D3 1.10925 0.00004 0.00000 0.00010 0.00010 1.10935 D4 2.23922 -0.00003 0.00000 -0.00041 -0.00041 2.23882 D5 -0.02013 -0.00001 0.00000 -0.00013 -0.00013 -0.02025 D6 -2.00695 0.00003 0.00000 0.00016 0.00016 -2.00680 D7 0.03610 0.00000 0.00000 0.00021 0.00021 0.03630 D8 -3.11217 -0.00001 0.00000 0.00009 0.00009 -3.11209 D9 -3.13291 0.00000 0.00000 0.00013 0.00013 -3.13279 D10 0.00200 0.00000 0.00000 0.00001 0.00001 0.00201 D11 0.87919 0.00000 0.00000 0.00071 0.00071 0.87990 D12 -2.26557 0.00001 0.00000 0.00085 0.00085 -2.26472 D13 -3.14045 -0.00004 0.00000 -0.00004 -0.00004 -3.14049 D14 -0.00202 -0.00002 0.00000 0.00009 0.00009 -0.00193 D15 -1.14054 -0.00002 0.00000 0.00050 0.00050 -1.14004 D16 1.99789 -0.00001 0.00000 0.00064 0.00064 1.99852 D17 -1.04203 0.00000 0.00000 -0.00077 -0.00077 -1.04280 D18 0.99972 0.00003 0.00000 -0.00046 -0.00046 0.99926 D19 3.12241 0.00004 0.00000 0.00001 0.00001 3.12242 D20 -0.00181 0.00001 0.00000 -0.00046 -0.00046 -0.00227 D21 3.12841 0.00002 0.00000 -0.00044 -0.00044 3.12797 D22 -3.14010 -0.00001 0.00000 -0.00060 -0.00060 -3.14070 D23 -0.00988 0.00001 0.00000 -0.00058 -0.00058 -0.01046 D24 -0.00800 -0.00001 0.00000 -0.00008 -0.00008 -0.00808 D25 -3.13629 -0.00001 0.00000 -0.00006 -0.00006 -3.13635 D26 3.13000 0.00001 0.00000 0.00007 0.00007 3.13007 D27 0.00171 0.00001 0.00000 0.00009 0.00009 0.00180 D28 -0.87335 0.00004 0.00000 0.00053 0.00053 -0.87282 D29 -3.12100 0.00003 0.00000 0.00060 0.00060 -3.12040 D30 1.07920 0.00002 0.00000 0.00048 0.00048 1.07968 D31 2.27930 0.00003 0.00000 0.00051 0.00051 2.27981 D32 0.03165 0.00002 0.00000 0.00058 0.00058 0.03223 D33 -2.05134 0.00001 0.00000 0.00046 0.00046 -2.05088 D34 -3.13175 -0.00001 0.00000 -0.00002 -0.00002 -3.13177 D35 -0.00914 -0.00001 0.00000 -0.00003 -0.00003 -0.00917 D36 -0.00265 0.00001 0.00000 0.00000 0.00000 -0.00265 D37 3.11997 0.00001 0.00000 -0.00001 -0.00001 3.11996 D38 0.88558 0.00001 0.00000 -0.00018 -0.00018 0.88539 D39 -2.24980 0.00002 0.00000 -0.00007 -0.00007 -2.24987 D40 3.12389 0.00000 0.00000 -0.00014 -0.00014 3.12375 D41 -0.01149 0.00000 0.00000 -0.00003 -0.00003 -0.01152 D42 -1.05772 -0.00003 0.00000 -0.00023 -0.00023 -1.05795 D43 2.09009 -0.00003 0.00000 -0.00012 -0.00012 2.08997 D44 0.92359 0.00000 0.00000 -0.00042 -0.00042 0.92316 D45 -1.08058 -0.00002 0.00000 -0.00044 -0.00044 -1.08102 D46 2.94270 -0.00002 0.00000 -0.00045 -0.00045 2.94225 D47 0.93854 -0.00004 0.00000 -0.00047 -0.00047 0.93806 D48 -1.19404 -0.00002 0.00000 -0.00060 -0.00060 -1.19465 D49 3.08497 -0.00003 0.00000 -0.00062 -0.00062 3.08435 D50 0.06166 -0.00001 0.00000 0.00052 0.00052 0.06218 D51 -1.88246 0.00001 0.00000 0.00063 0.00063 -1.88183 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.001457 0.001800 YES RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-6.452118D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.343 -DE/DX = -0.0004 ! ! R3 R(1,8) 1.0794 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5269 -DE/DX = -0.0002 ! ! R5 R(2,9) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,19) 1.4443 -DE/DX = -0.0002 ! ! R7 R(3,4) 1.4844 -DE/DX = -0.0001 ! ! R8 R(3,10) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.51 -DE/DX = -0.0001 ! ! R10 R(4,11) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4932 -DE/DX = -0.0003 ! ! R12 R(5,12) 1.1045 -DE/DX = 0.0 ! ! R13 R(5,17) 1.8793 -DE/DX = -0.0001 ! ! R14 R(6,13) 1.0831 -DE/DX = -0.0001 ! ! R15 R(7,10) 1.081 -DE/DX = 0.0 ! ! R16 R(10,16) 1.082 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0799 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0807 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4559 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7022 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 115.0233 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 119.0243 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.9344 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 108.7472 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.7555 -DE/DX = 0.0 ! ! A6 A(1,2,19) 106.7978 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.32 -DE/DX = 0.0 ! ! A8 A(3,2,19) 108.3375 -DE/DX = 0.0001 ! ! A9 A(9,2,19) 103.3159 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3631 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.0561 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.5805 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3715 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 125.0275 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5976 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.1576 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.0073 -DE/DX = 0.0 ! ! A18 A(4,5,17) 104.0099 -DE/DX = 0.0001 ! ! A19 A(6,5,12) 113.9864 -DE/DX = 0.0 ! ! A20 A(6,5,17) 104.8271 -DE/DX = 0.0 ! ! A21 A(12,5,17) 110.0635 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.0564 -DE/DX = 0.0002 ! ! A23 A(1,6,13) 125.2646 -DE/DX = -0.0001 ! ! A24 A(5,6,13) 118.6779 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.559 -DE/DX = 0.0 ! ! A26 A(3,10,16) 123.3898 -DE/DX = 0.0 ! ! A27 A(7,10,16) 113.0474 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.6082 -DE/DX = 0.0 ! ! A29 A(4,11,15) 123.4201 -DE/DX = 0.0 ! ! A30 A(14,11,15) 112.9639 -DE/DX = 0.0 ! ! A31 A(5,17,18) 107.0636 -DE/DX = 0.0 ! ! A32 A(5,17,19) 96.9484 -DE/DX = -0.0001 ! ! A33 A(18,17,19) 111.2845 -DE/DX = 0.0 ! ! A34 A(2,19,17) 116.5564 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.1564 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 177.3923 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) 63.5555 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 128.2981 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -1.1532 -DE/DX = 0.0 ! ! D6 D(8,1,2,19) -114.99 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0681 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.3143 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -179.5027 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.1149 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.3738 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -129.8076 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -179.9343 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -0.1157 -DE/DX = 0.0 ! ! D15 D(19,2,3,4) -65.3481 -DE/DX = 0.0 ! ! D16 D(19,2,3,10) 114.4705 -DE/DX = 0.0 ! ! D17 D(1,2,19,17) -59.7036 -DE/DX = 0.0 ! ! D18 D(3,2,19,17) 57.2797 -DE/DX = 0.0 ! ! D19 D(9,2,19,17) 178.9007 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.1036 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 179.2447 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -179.9146 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -0.5663 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -0.4582 -DE/DX = 0.0 ! ! D25 D(2,3,10,16) -179.696 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 179.3356 -DE/DX = 0.0 ! ! D27 D(4,3,10,16) 0.0978 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -50.0394 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -178.8202 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) 61.8336 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 130.5941 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) 1.8133 -DE/DX = 0.0 ! ! D33 D(11,4,5,17) -117.5329 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) -179.4363 -DE/DX = 0.0 ! ! D35 D(3,4,11,15) -0.5236 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -0.1517 -DE/DX = 0.0 ! ! D37 D(5,4,11,15) 178.761 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.7398 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) -128.9043 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) 178.9857 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) -0.6583 -DE/DX = 0.0 ! ! D42 D(17,5,6,1) -60.6028 -DE/DX = 0.0 ! ! D43 D(17,5,6,13) 119.7531 -DE/DX = 0.0 ! ! D44 D(4,5,17,18) 52.9176 -DE/DX = 0.0 ! ! D45 D(4,5,17,19) -61.9126 -DE/DX = 0.0 ! ! D46 D(6,5,17,18) 168.6044 -DE/DX = 0.0 ! ! D47 D(6,5,17,19) 53.7742 -DE/DX = 0.0 ! ! D48 D(12,5,17,18) -68.4137 -DE/DX = 0.0 ! ! D49 D(12,5,17,19) 176.756 -DE/DX = 0.0 ! ! D50 D(5,17,19,2) 3.5331 -DE/DX = 0.0 ! ! D51 D(18,17,19,2) -107.8573 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C8H8O2S1|JDN15|08-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.1375604554,-1.9019468707,0.8611889381|C,-0 .4580007867,-1.3961288219,-0.5299053847|C,-1.3746708559,-0.1807490181, -0.4111012315|C,-0.8511384325,0.83060551,0.5410397291|C,0.4593416439,0 .4106340912,1.1625601566|C,0.3510453218,-0.9770001017,1.7034115975|H,- 2.8534088826,-0.8319161239,-1.8000946164|H,-0.2901405857,-2.9464603939 ,1.0867075029|H,-0.8180608494,-2.1723216784,-1.234517409|C,-2.50778677 62,-0.0783490005,-1.1063069566|C,-1.4420965978,1.9937679677,0.82534831 16|H,0.8481815495,1.1464602727,1.8886649354|H,0.6589974083,-1.16210254 31,2.7251363462|H,-1.0358453369,2.7174751213,1.5162683644|H,-2.3696121 092,2.3161308314,0.3740601217|H,-3.1705928995,0.7745359693,-1.04243260 09|S,1.6309764084,0.2667600339,-0.2997411866|O,1.5609224279,1.52508390 3,-1.0287135234|O,0.7905691779,-0.9679944983,-1.1162636243||Version=EM 64W-G09RevD.01|State=1-A|HF=-0.0323582|RMSD=1.017e-009|RMSF=1.042e-004 |ZeroPoint=0.134484|Thermal=0.1440761|Dipole=-0.2976662,-0.595722,1.37 84151|DipoleDeriv=-0.3734168,-0.0421152,-0.002794,0.0090713,-0.4641586 ,0.099248,0.017291,-0.0446962,-0.2590399,0.766945,0.1023469,-0.1933197 ,-0.2408022,0.0366641,-0.3477438,-0.2713725,-0.2410051,0.3029274,-0.16 87908,-0.0232822,-0.027873,0.0283713,0.1301322,0.1201834,-0.1134579,0. 0842503,-0.1018345,0.419252,-0.0145548,0.0470922,0.0056948,0.0031226,0 .0257385,0.2459224,-0.0689567,0.1107796,-0.5173185,0.0093088,0.1339821 ,-0.0422064,-0.5448627,-0.0339047,0.0007476,0.159684,-0.5788108,-0.172 9111,0.0028842,-0.0518175,0.1306355,0.2029006,-0.1133309,-0.0337789,0. 0355657,-0.1846299,0.1828099,0.0421096,0.0298952,0.1031625,0.19267,0.0 815772,0.0709679,0.0495738,0.2308385,0.1752326,0.0291271,-0.0196945,0. 0271823,0.3369147,-0.0329576,-0.0460716,-0.0468078,0.0955629,0.0131613 ,0.0003157,0.0151613,0.0193711,0.1602363,0.0670171,0.0715005,0.1556411 ,0.1407668,-0.4385688,-0.0347944,-0.0575048,0.0208993,-0.3842177,-0.01 95244,0.0107309,-0.0312162,-0.3573687,-0.4947645,0.0883716,0.0402681,0 .0565075,-0.4683907,-0.0562322,-0.0181349,-0.0562409,-0.4432769,0.1260 241,0.0210554,0.0614589,0.0270083,0.1663119,0.1270473,0.0350196,0.0328 748,0.2198456,0.1730108,-0.0099238,0.0338195,-0.0274751,0.0600522,-0.0 354336,0.0398759,-0.0177935,0.286791,0.1363916,0.0684327,0.0274952,0.0 001123,0.2502208,0.0721413,-0.0227849,0.1035833,0.2311856,0.2232321,-0 .1244305,-0.0696473,-0.0242839,0.1682543,-0.0213055,0.0119018,-0.07818 17,0.134919,0.2335252,-0.0028367,0.0207799,-0.1131654,0.1353712,-0.094 8338,-0.0335903,-0.034766,0.1414242,1.3668758,0.1075342,0.1108094,0.72 42069,1.5738128,-0.2431006,-0.2977698,-0.29241,1.2875,-0.6182466,0.177 2494,-0.1325393,-0.6298168,-0.8185457,0.2917763,0.2777511,0.4020194,-0 .7072008,-1.0324522,-0.3967853,0.0344036,-0.0744624,-0.7364279,0.11367 63,0.055265,-0.1110982,-0.5504105|Polar=89.1619805,7.4618756,110.07291 81,9.8251613,12.8017526,79.8570498|HyperPolar=11.2426445,31.4483594,-4 .9618056,-76.336705,-39.9936024,41.0054992,110.5086937,44.4998618,-39. 1593392,-12.1924132|PG=C01 [X(C8H8O2S1)]|NImag=0||0.24511809,0.1582608 6,0.67759951,0.15904915,0.12237960,0.57568782,-0.06702346,0.01491744,- 0.04376223,0.40678412,0.00994482,-0.07620453,0.03294965,-0.00292957,0. 46708690,-0.03206988,0.05503311,-0.17718334,0.04881157,0.04919271,0.47 214772,-0.00691863,0.01685532,-0.01231829,-0.08924861,0.06467758,0.006 86371,0.73595085,0.01537783,-0.01737054,0.01783636,0.06222203,-0.15341 624,-0.01150611,-0.09372687,0.43739940,-0.01608212,0.02161884,-0.00629 671,0.00548909,-0.00861611,-0.05462076,0.32378263,0.10235705,0.4421178 7,-0.00050429,0.00106862,-0.00047477,0.01006180,0.00992124,0.00486956, -0.07869228,-0.05198747,-0.03816749,0.50048687,0.00175188,-0.00679951, 0.00018514,0.00482958,-0.03487248,-0.02066079,-0.04092654,-0.14042228, -0.06980774,-0.23512763,0.77400792,-0.00157927,-0.00027801,-0.00192972 ,0.00436723,-0.01894632,-0.00164117,-0.03227717,-0.07870032,-0.1354861 5,0.09035046,0.19813396,0.33494281,0.00314910,-0.01906878,-0.00167081, -0.00864513,-0.00021053,0.00327326,-0.02300929,-0.00500144,-0.02342897 ,-0.17133408,0.03320947,-0.05211582,0.37589634,-0.01911972,-0.05856233 ,-0.01365216,-0.00315087,-0.00895893,0.00122823,-0.01144673,0.00454722 ,-0.00928508,0.03052789,-0.06351454,0.01162235,0.01562768,0.51589335,0 .00224449,-0.00712656,0.01822170,0.00341204,-0.00041057,-0.01311277,-0 .02703032,-0.00581396,-0.01355538,-0.06759982,0.02171518,-0.07917997,0 .10284694,0.00791628,0.36892862,-0.12770526,-0.13255078,-0.11743653,-0 .00048124,-0.00437092,-0.01989223,-0.00194545,0.00074707,-0.00401127,- 0.00300457,0.02334641,-0.01119794,-0.05520097,-0.01160576,0.00061409,0 .24874837,-0.12236891,-0.30341832,-0.20251815,0.00215408,0.01531219,-0 .02089880,0.00037833,-0.00062726,0.00207782,0.02002612,-0.02240368,0.0 2166814,-0.01089322,-0.20665095,0.04150449,0.14408098,0.63055143,-0.12 179360,-0.23146066,-0.26533529,-0.01984251,-0.01280756,-0.05003893,-0. 00332764,0.00081289,-0.00421385,-0.00914419,0.01708131,-0.00651564,0.0 0394260,0.07654086,-0.08213697,0.19139595,0.12050064,0.62411718,0.0003 1124,-0.00027267,0.00014824,-0.00209495,-0.00073054,0.00048372,-0.0168 5731,-0.01763063,-0.02656232,0.00039826,0.00239041,-0.00423368,-0.0004 1565,-0.00020535,-0.00006156,0.00003483,-0.00014528,0.00007488,0.06739 822,0.00031029,-0.00048235,0.00002327,-0.00089874,0.00041831,0.0016288 4,-0.00525410,0.00211986,-0.00606709,0.00168753,0.00146399,-0.00332691 ,0.00030685,-0.00007930,0.00030620,0.00001177,-0.00001506,-0.00002161, 0.04809892,0.14416833,-0.00000329,0.00000069,-0.00013880,-0.00037197,0 .00188395,-0.00191025,-0.01918250,-0.01450648,-0.01475374,-0.00479044, -0.00268624,0.00405141,0.00031460,-0.00009126,-0.00033080,0.00003696,0 .00002823,0.00002721,0.06012478,0.10684969,0.12753179,-0.04394696,-0.0 2423085,0.00806230,0.00824670,0.00338018,-0.00341549,-0.00033099,0.000 60681,0.00015202,-0.00013350,-0.00067582,0.00039138,0.00602990,-0.0016 9481,-0.00331897,0.00187295,-0.01521120,-0.00169873,0.00001422,0.00006 388,-0.00005274,0.03064593,-0.02480291,-0.21274672,0.03778881,-0.00067 882,-0.01328343,0.01398331,-0.00005502,-0.00018681,0.00005488,0.000218 83,0.00034876,0.00002775,-0.00198311,-0.00008238,-0.00096696,-0.010110 47,-0.03396650,-0.00568865,0.00005768,0.00012372,0.00007761,0.03713455 ,0.25973207,0.00769286,0.03900000,-0.04284689,-0.00178755,0.02556856,- 0.01225442,-0.00036239,0.00021235,-0.00199122,-0.00014870,0.00013102,- 0.00030801,-0.00288576,-0.00143640,0.00003776,-0.00484963,-0.01871494, 0.00376866,0.00005122,0.00007993,0.00000881,0.00104237,-0.04503020,0.0 5565381,0.00039986,-0.00325532,-0.01016755,-0.04745589,-0.03571717,-0. 03558389,0.00417785,0.01259071,0.00764123,-0.00149323,0.00166408,-0.00 030657,0.00117514,0.00020663,0.00002662,0.00043982,0.00010522,-0.00046 042,-0.00040456,0.00042927,-0.00017485,0.00020256,0.00006624,-0.000118 64,0.07362272,0.00084412,0.00563348,0.00145034,-0.03707269,-0.11751681 ,-0.07831709,0.00308324,-0.02652450,-0.01646757,0.00155551,-0.00142933 ,0.00001381,0.00018485,0.00044256,0.00005268,0.00033603,-0.00087379,0. 00137335,0.00065208,0.00003130,0.00029572,0.00020733,0.00067908,0.0005 4518,0.05175347,0.15476198,-0.01225602,-0.01199699,-0.02936985,-0.0360 9967,-0.07841511,-0.10464156,0.00165384,-0.00930634,-0.00058924,-0.000 00564,-0.00011334,0.00026929,-0.00060485,0.00007418,0.00020204,-0.0006 0921,0.00123296,-0.00239959,-0.00010572,0.00025817,0.00029850,-0.00018 122,0.00007971,-0.00042397,0.04573290,0.09508578,0.13094351,-0.0008415 5,0.00154653,0.00047478,-0.03215383,0.02055010,-0.01197401,-0.45127954 ,0.04003649,-0.23927006,-0.01838089,-0.01917329,-0.02698715,-0.0002719 9,-0.00055491,-0.00081276,0.00014025,-0.00005684,0.00003551,-0.0541707 5,-0.04481909,-0.03577520,-0.00006703,-0.00018287,-0.00029139,-0.00065 216,0.00048040,-0.00000333,0.66627307,0.00155761,-0.00143182,0.0000707 9,0.02522246,-0.00779813,0.01033584,0.03615435,-0.06701102,0.01751098, -0.01636244,0.00117040,-0.01280926,-0.00206035,-0.00079562,-0.00188921 ,0.00014433,-0.00038927,0.00029878,-0.04239040,-0.12996015,-0.08269069 ,-0.00019208,-0.00003450,0.00032497,0.00095653,-0.00090130,-0.00005658 ,-0.09254729,0.36630859,0.00013059,-0.00009319,0.00022673,-0.00991593, 0.00643751,0.00355508,-0.24077245,0.01954184,-0.20511964,-0.02555118,- 0.01519603,-0.02130045,-0.00192752,-0.00129487,-0.00080345,0.00005880, -0.00026279,0.00014761,-0.03437008,-0.08443784,-0.11637605,0.00005012, -0.00004820,0.00007069,0.00022879,-0.00009054,-0.00003224,0.30309087,0 .08141192,0.38126186,0.00081337,0.00044265,0.00053364,-0.00194102,-0.0 0010884,-0.00126544,0.01048082,-0.00054939,0.00359725,-0.16729208,0.20 379393,0.04562059,-0.02964218,0.03438149,-0.00370842,-0.00208334,-0.00 122652,-0.00055201,0.00001415,-0.00013957,0.00018179,0.00000363,-0.000 23023,0.00011395,0.00028740,-0.00025466,-0.00007951,-0.00154886,-0.001 90965,-0.00289465,0.43298674,-0.00015011,-0.00015517,-0.00029392,-0.00 122229,-0.00108945,-0.00117376,-0.00160570,-0.04053201,-0.02813448,0.2 0639682,-0.46296433,-0.09987722,0.02935693,-0.01750875,0.00379969,0.00 065113,0.00076092,0.00041220,0.00010130,0.00008076,0.00033609,-0.00004 738,0.00014529,0.00000631,0.00039611,-0.00019530,0.00008208,0.00256163 ,-0.00236284,-0.00013520,-0.23068427,0.69580762,0.00034106,0.00018221, 0.00045949,-0.00190857,-0.00086160,-0.00141218,0.00274502,-0.02662631, -0.00887258,0.04808157,-0.10243615,-0.08450602,-0.00897534,0.00961062, 0.00647994,-0.00087917,-0.00007919,0.00009467,0.00032102,0.00027904,0. 00005744,0.00001902,-0.00004413,0.00005776,0.00043272,-0.00025378,-0.0 0000446,-0.00037559,-0.00322241,-0.00112076,0.07132049,0.17728920,0.28 037823,0.00063701,-0.00015848,-0.00010418,-0.00018432,-0.00031846,-0.0 0019966,-0.00203742,0.00068427,-0.00139054,-0.01831451,-0.01155591,-0. 02314758,-0.05468826,-0.03977768,-0.03946687,0.00142354,-0.00750299,-0 .00170338,-0.00006982,-0.00000093,-0.00004652,-0.00003932,-0.00002750, -0.00000934,-0.00015489,-0.00003491,0.00007250,-0.00013392,-0.00031915 ,-0.00026260,-0.00123638,0.00035729,-0.00040937,0.07271404,-0.00016993 ,-0.00243226,0.00127150,-0.00010560,0.00013084,-0.00017373,0.00113556, -0.00012425,0.00041155,-0.00258496,0.00597278,-0.00015244,-0.04229586, -0.11321477,-0.07665095,-0.01078748,-0.03374502,-0.01121869,-0.0000024 8,-0.00001321,0.00001130,-0.00026260,-0.00034190,-0.00018950,0.0000064 3,-0.00005278,-0.00002799,0.00011800,0.00009551,0.00013761,0.00049279, -0.00043040,0.00004217,0.05070747,0.14481813,-0.00014371,0.00168802,-0 .00054043,-0.00016232,0.00021561,0.00053192,-0.00088420,0.00001135,-0. 00002434,-0.01694334,-0.00588465,-0.01104146,-0.04418157,-0.08086441,- 0.11311136,0.00096081,0.00149103,0.00692746,-0.00003889,-0.00002638,-0 .00003165,0.00012559,0.00007027,0.00020181,0.00013932,0.00002578,-0.00 011723,0.00007410,-0.00004933,-0.00005660,-0.00029513,0.00020307,-0.00 046637,0.05554488,0.09514087,0.13917770,-0.00037533,-0.00281138,-0.015 50657,0.00685551,-0.00215208,-0.00321609,-0.00003884,-0.00022072,0.000 82445,-0.00049106,-0.00077297,-0.00005738,0.00723867,0.00146575,-0.002 67559,-0.05639105,0.00909840,-0.04847744,-0.00002023,-0.00004373,-0.00 003749,-0.00177747,0.00007393,0.00051302,-0.00027080,0.00009211,-0.000 14596,0.00013684,-0.00010983,0.00004500,0.00015688,-0.00011796,0.00013 028,0.00030738,-0.00011483,0.00032525,0.04510220,-0.00809789,0.0020729 5,-0.02142106,-0.00253379,-0.00144029,-0.00020096,0.00004764,0.0000205 0,-0.00031491,-0.00082068,-0.00128596,0.00050495,0.00431838,-0.0152240 4,0.02732677,0.01068964,-0.03831931,0.03007200,0.00002781,0.00001962,0 .00002820,0.00020825,0.00012441,-0.00070847,0.00004302,0.00026315,-0.0 0030830,-0.00009164,0.00012383,0.00002028,0.00032473,-0.00009072,-0.00 002591,0.00015301,-0.00040124,0.00069386,-0.00502266,0.05539363,-0.013 46239,-0.00756388,-0.02950180,-0.00293498,0.00003398,-0.00108185,0.000 03471,0.00000001,0.00012361,0.00026745,0.00067695,-0.00018186,-0.00479 420,0.01324632,-0.01379527,-0.04801274,0.03011021,-0.20217183,-0.00004 811,-0.00002459,-0.00003725,0.00041445,-0.00097931,0.00006241,-0.00003 002,-0.00001564,-0.00028919,0.00010977,-0.00009261,-0.00000978,0.00000 593,-0.00010235,-0.00022324,0.00009997,0.00021677,0.00063536,0.0682857 3,-0.03576844,0.24603628,-0.00006659,-0.00000814,0.00003693,0.00024726 ,0.00005899,0.00016857,0.00159881,0.00253535,-0.00321715,0.00758725,0. 00931222,0.00608555,-0.00120856,-0.00057446,0.00132051,0.00010540,-0.0 0006026,-0.00001905,-0.00015582,-0.00024267,0.00014345,0.00001874,0.00 000321,-0.00001589,-0.00006946,0.00004517,0.00001539,0.00001650,-0.000 05903,0.00012861,-0.06409170,-0.05205717,-0.04542413,-0.00046195,0.000 68159,-0.00014187,0.00003208,-0.00000796,0.00003636,0.06673865,0.00004 531,0.00015130,0.00008091,-0.00016780,-0.00029453,-0.00025051,0.003056 94,-0.00052690,-0.00325519,-0.00230902,-0.03292987,-0.02467926,-0.0010 6665,-0.00111324,0.00092035,-0.00003982,-0.00022771,-0.00001561,-0.000 15769,-0.00022697,0.00011124,0.00000246,-0.00006740,0.00002422,0.00004 126,-0.00006363,-0.00002840,0.00013190,0.00021402,0.00033766,-0.049595 23,-0.11964592,-0.07865235,0.00078738,-0.00015032,0.00029950,0.0000674 4,0.00000616,0.00004486,0.04906000,0.14954586,-0.00006933,0.00013696,- 0.00013653,0.00015817,-0.00001140,-0.00017617,-0.00296139,-0.00370839, 0.00454200,-0.00104509,-0.01661116,-0.00351922,0.00129914,0.00098174,- 0.00227231,-0.00042317,0.00025489,-0.00022062,0.00018441,0.00004171,-0 .00043282,0.00002006,-0.00005054,0.00000372,-0.00004157,-0.00003039,-0 .00000374,0.00034019,0.00022575,-0.00006114,-0.04404921,-0.08039138,-0 .11712830,-0.00009032,0.00023898,0.00041566,0.00002951,0.00011366,0.00 010870,0.05894589,0.10726297,0.12344370,-0.00014349,-0.00013345,-0.000 05526,0.00011901,-0.00013379,-0.00017489,-0.00098495,0.00022959,0.0017 7507,-0.01968400,0.01951424,-0.00602236,0.00223786,0.00250028,-0.00236 109,-0.00049046,0.00049229,-0.00012062,0.00010207,0.00032041,0.0000336 3,0.00005479,0.00005089,-0.00003925,0.00004296,-0.00001185,0.00003941, -0.00032231,-0.00010204,-0.00006735,-0.17668324,0.04686905,-0.06609324 ,-0.00004046,-0.00004577,-0.00010456,0.00001372,0.00002103,-0.00009420 ,-0.01003272,0.00015178,-0.01251902,0.20523669,-0.00018388,0.00003540, -0.00012224,0.00047969,-0.00000263,0.00003361,-0.00035820,-0.00153796, 0.00087511,0.03113048,-0.01703206,0.00781147,0.00284530,-0.00060944,-0 .00273982,-0.00020519,0.00043457,-0.00010136,-0.00001054,0.00004236,-0 .00016644,0.00003757,-0.00003181,-0.00002022,-0.00007864,0.00001198,-0 .00001431,0.00011608,-0.00079511,-0.00032711,0.04525350,-0.05124988,0. 02534212,-0.00011176,0.00000601,-0.00007425,0.00003425,0.00001429,0.00 001510,-0.00929230,0.00519949,-0.00827296,-0.06949826,0.06555067,0.000 03097,-0.00008056,0.00003366,0.00003471,-0.00023442,0.00025128,0.00162 413,0.00125295,-0.00178349,0.00078176,0.00025207,0.00635012,-0.0023539 4,-0.00311652,0.00401829,0.00086118,-0.00053983,0.00028736,-0.00015879 ,0.00002047,0.00023126,-0.00006174,0.00005530,-0.00000331,0.00002712,0 .00000111,-0.00000638,-0.00006530,-0.00049229,-0.00031665,-0.06705060, 0.02665239,-0.07201654,-0.00004465,-0.00003094,-0.00004533,-0.00008912 ,-0.00011593,0.00003882,-0.01805615,-0.00184609,-0.00486935,0.08576509 ,-0.02198404,0.06755741,-0.00049046,0.00049015,-0.00003908,-0.00040057 ,0.00250553,-0.00419760,-0.02894639,0.02515976,-0.00810789,-0.00214129 ,-0.00086319,0.00050270,0.00037818,0.00003837,0.00025772,-0.00001641,0 .00012385,-0.00000228,0.00594920,0.00056510,-0.00146609,0.00002214,0.0 0007355,-0.00009863,0.00007588,-0.00004534,0.00001928,-0.10617090,0.08 888686,0.01012718,-0.00054908,-0.00003569,-0.00022391,0.00001175,-0.00 003499,-0.00004671,0.00002766,-0.00000266,-0.00003836,0.00002570,-0.00 005346,-0.00026195,0.00045805,-0.00049734,-0.00011876,0.13082987,-0.00 069481,0.00047161,-0.00006216,0.00233040,0.00136457,-0.00275331,0.0138 4451,-0.00276474,0.00381802,-0.00063049,-0.00009026,0.00163764,-0.0001 0530,-0.00022526,-0.00006923,-0.00005031,0.00016997,-0.00004055,0.0101 1410,-0.01759442,-0.00909619,0.00003992,-0.00006257,-0.00009710,-0.000 07403,-0.00013250,-0.00009818,0.09036096,-0.15512758,-0.00633005,-0.00 006403,-0.00035799,-0.00037598,-0.00001831,0.00004189,0.00000048,0.000 07612,-0.00006351,0.00005979,0.00024493,0.00015619,0.00007362,-0.00020 975,0.00012798,-0.00013641,-0.11584280,0.17433983,0.00059175,-0.000396 57,0.00010169,-0.00332539,-0.00345584,0.00378584,-0.01542390,0.0118849 0,0.00247155,0.00071948,0.00145034,-0.00227277,0.00022264,0.00001774,- 0.00003348,0.00007243,-0.00012147,0.00000805,0.00425982,-0.01546580,0. 00221715,-0.00002728,-0.00001160,0.00005242,-0.00000748,-0.00008342,-0 .00004916,0.01129991,-0.00759215,-0.03932510,-0.00029687,-0.00018471,- 0.00050867,0.00000007,-0.00000834,0.00001465,-0.00006367,0.00000517,0. 00000554,-0.00005517,-0.00013260,0.00024398,0.00001767,-0.00037919,0.0 0001537,0.00392012,0.01346895,0.03264718,0.00008018,-0.00063271,-0.002 43112,-0.03071862,-0.03082275,-0.01082200,-0.00184953,-0.00080076,-0.0 0141601,-0.03129506,0.00765821,0.01407481,-0.07664467,0.00640811,0.034 37814,-0.00538895,-0.00671494,0.01098784,-0.00029448,-0.00062386,-0.00 030759,-0.00004288,-0.00010117,-0.00034829,-0.00443578,-0.00204326,0.0 0243790,0.00094027,0.00023561,0.00021679,-0.00132238,-0.00068750,-0.00 129628,0.00390166,0.00272335,0.00392703,0.00030438,0.00038891,0.000496 82,-0.00003322,0.00013075,0.00097821,0.00006052,0.00083741,-0.00087984 ,-0.00056347,0.00041898,0.00026747,0.25043006,0.00031634,-0.00204402,- 0.00362274,-0.03919661,-0.01566846,0.00846629,0.00180656,0.00143702,-0 .00047730,0.00802448,0.00174548,-0.00397018,0.00267935,-0.03094169,-0. 00098192,-0.01088712,-0.00159833,0.01478859,-0.00030287,0.00014543,-0. 00045805,-0.00009304,-0.00071983,-0.00017291,0.00035422,-0.00051522,-0 .00149212,0.00067012,-0.00224116,-0.00046042,-0.00046188,-0.00209310,0 .00054717,0.00728512,0.00164302,-0.01207718,0.00015874,-0.00163657,0.0 0143970,0.00120167,0.00068278,-0.00039494,-0.00011922,0.00014545,-0.00 019030,-0.00016304,0.00052906,0.00029395,0.03876626,0.46849046,-0.0011 3504,-0.00176486,-0.00990906,-0.02260436,-0.00814466,0.01568588,0.0014 6333,0.00082864,-0.00156508,0.02253159,-0.00688667,0.00297824,0.031333 95,-0.01585553,-0.04511815,0.01025791,0.02712758,-0.01628605,-0.000257 22,0.00009156,0.00027406,0.00035186,0.00117740,-0.00111069,0.00076222, 0.00008167,0.00041113,-0.00023561,-0.00082126,-0.00158316,-0.00275135, 0.00234534,-0.00200070,0.00807873,-0.00972791,-0.02154535,0.00123390,- 0.00038686,-0.00120740,0.00026298,-0.00071913,-0.00012283,0.00035672,- 0.00014064,0.00086473,-0.00013458,-0.00021597,0.00063062,-0.02756913,- 0.13852042,0.24308589,0.00047530,-0.00002324,0.00043779,-0.00024492,0. 00091438,0.00054402,-0.00051785,-0.00001267,0.00019017,-0.00135357,0.0 0042820,-0.00048359,0.00769037,-0.01109573,0.00823764,-0.00121280,-0.0 0126563,0.00201541,0.00012800,0.00025391,0.00000346,0.00005139,-0.0000 6109,0.00004532,0.00039529,0.00016138,-0.00034323,-0.00021388,-0.00057 650,0.00010314,-0.00018390,-0.00050693,0.00117707,-0.00041445,0.000407 21,-0.00003245,-0.00020860,-0.00032197,0.00009981,0.00019261,0.0000300 7,-0.00046714,0.00019240,-0.00008784,-0.00017500,0.00024704,0.00003274 ,-0.00007564,-0.03535177,0.02774378,-0.01161524,0.02408292,-0.00053031 ,-0.00127385,0.00011988,0.00474199,-0.00346798,-0.00370581,-0.00028979 ,-0.00018288,-0.00045687,0.00234599,-0.00091439,0.00307858,-0.00750105 ,-0.00313220,0.01114901,-0.00030293,0.00315615,-0.00000310,0.00018154, 0.00005365,0.00023659,0.00005395,0.00069031,-0.00025199,-0.00101255,0. 00020387,0.00110180,-0.00046970,0.00055615,-0.00020902,-0.00040559,0.0 0179246,-0.00077404,-0.00156973,-0.00217550,-0.00059002,-0.00000608,0. 00001970,-0.00058495,-0.00067376,-0.00082889,-0.00010540,0.00039108,-0 .00022741,0.00050496,0.00012119,-0.00035568,0.00010124,0.02174992,-0.3 3562678,0.18847352,-0.00566827,0.36172151,0.00030242,0.00073133,0.0007 8413,0.00080356,0.00222699,0.00163985,0.00022299,0.00004031,0.00050400 ,-0.00219901,0.00069857,-0.00105985,0.00475130,0.01652527,-0.01790648, 0.00216747,-0.00172950,-0.00219281,-0.00000542,-0.00007781,-0.00029139 ,-0.00024777,-0.00046189,0.00031712,0.00075671,-0.00000088,-0.00091039 ,0.00024257,-0.00013931,0.00051857,0.00106904,-0.00050849,0.00042175,0 .00075303,0.00034111,0.00075172,0.00000636,0.00033850,0.00027785,-0.00 019703,0.00030189,0.00013727,-0.00024977,0.00014343,-0.00034015,-0.000 05527,0.00023580,-0.00015482,-0.00616404,0.18779503,-0.11970051,-0.001 56701,-0.20161734,0.13895551,-0.00296768,-0.01043596,0.03522325,-0.151 72300,-0.03445896,0.05779752,-0.04955086,0.00973955,0.01820226,-0.0044 2020,0.00119659,-0.00298336,0.01726584,0.00806968,-0.00630375,0.001155 15,-0.01101348,-0.00131029,0.00013373,-0.00002540,0.00136978,-0.000824 66,0.00055440,0.00149662,-0.02588273,-0.01993278,0.00046314,-0.0012994 6,0.00347167,0.00158170,0.00183118,0.00042465,0.00101712,-0.00121959,0 .00013221,0.00187774,-0.00060241,0.00067683,-0.00043564,-0.00044275,-0 .00011544,-0.00002763,-0.00013632,-0.00041021,-0.00007118,0.00125324,0 .00022717,-0.00209619,-0.06777665,-0.03778299,-0.01032996,0.00624630,- 0.01115565,-0.00039027,0.27896136,-0.01229068,-0.00304275,0.02753650,- 0.02894131,-0.05029793,-0.00026153,0.01262324,0.00570225,-0.00584243,- 0.00308123,-0.00005016,-0.00175798,0.00165744,-0.00026967,-0.01804150, 0.00090351,-0.00815059,-0.00052253,0.00022461,-0.00029579,-0.00016434, 0.00067286,-0.00031991,0.00072916,-0.02847527,-0.01382240,0.00394298,0 .00132311,0.00037992,0.00099913,0.00094051,0.00008836,0.00005879,0.001 42128,0.00037347,-0.00027355,0.00030560,0.00040342,-0.00071202,-0.0001 6730,0.00011964,0.00024597,-0.00028609,-0.00008162,0.00002830,-0.00042 576,-0.00042650,0.00060957,-0.03689116,-0.08173352,-0.03694265,-0.0103 5193,-0.02000843,-0.00484308,0.10083905,0.17143274,0.02821108,0.019990 80,-0.03232713,0.07963895,0.01339475,-0.07952416,0.01614994,-0.0046105 1,-0.00088721,-0.00153239,-0.00004144,0.00034984,-0.00504448,-0.012167 76,-0.01653303,0.00088619,-0.00113148,-0.00386652,0.00019347,-0.000130 97,-0.00039444,-0.00162504,-0.00003369,-0.00129662,-0.00885667,-0.0036 6607,0.00671242,0.00012289,-0.00032412,0.00032443,0.00050042,-0.000324 83,0.00031065,0.00232592,0.00036879,-0.00167621,-0.00112397,0.00014735 ,0.00121084,-0.00001790,0.00019524,0.00004840,-0.00008597,0.00012180,- 0.00026700,-0.00003598,-0.00001914,0.00015009,-0.01653116,-0.05051224, -0.04377964,0.00190526,0.00353304,-0.00175158,-0.09508081,0.03521119,0 .17319668||-0.00014480,-0.00021150,-0.00026134,-0.00007957,-0.00025021 ,-0.00007107,-0.00009156,0.00007792,-0.00004617,-0.00003794,0.00007361 ,0.00000553,0.00005788,0.00021120,-0.00002005,0.00015347,-0.00005032,0 .00052194,0.00000173,0.00000165,0.00000130,0.00001740,0.00003562,0.000 02280,-0.00001844,0.00000679,-0.00006479,-0.00001562,0.00001515,-0.000 00744,0.00000150,-0.00000921,-0.00000435,-0.00000444,0.00002262,-0.000 00214,0.00002988,0.00002030,0.00007070,0.00000110,-0.00000196,-0.00000 135,0.00000155,-0.00000166,0.00000042,-0.00000171,-0.00000107,0.000001 70,0.00002607,0.00002287,-0.00001245,0.00000629,0.00000963,-0.00001088 ,0.00009721,0.00002858,-0.00012236|||@ LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 13:08:45 2018.