Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16292. 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 02-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoproduct.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 0.1393 -1.91124 0.86237 C 0.45959 -1.40435 -0.52832 C 1.37597 -0.1891 -0.40877 C 0.85189 0.82193 0.54326 C -0.45846 0.40106 1.1644 C -0.34977 -0.98653 1.70407 H 2.8555 -0.84002 -1.7971 H 0.29229 -2.95588 1.0872 H 0.82008 -2.18034 -1.23286 C 2.50951 -0.08661 -1.1033 C 1.44197 1.98549 0.82785 H -0.84761 1.13611 1.8911 H -0.65789 -1.1724 2.72562 H 1.03507 2.7088 1.51882 S -1.62968 0.25802 -0.2982 O -0.7891 -0.97692 -1.11423 O -1.55891 1.51649 -1.02685 H 3.17222 0.76631 -1.03902 H 2.3693 2.30862 0.37674 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) 1.0795 estimate D2E/DX2 ! ! R4 R(2,3) 1.5267 estimate D2E/DX2 ! ! R5 R(2,9) 1.1084 estimate D2E/DX2 ! ! R6 R(2,16) 1.444 estimate D2E/DX2 ! ! R7 R(3,4) 1.4843 estimate D2E/DX2 ! ! R8 R(3,10) 1.3333 estimate D2E/DX2 ! ! R9 R(4,5) 1.51 estimate D2E/DX2 ! ! R10 R(4,11) 1.3353 estimate D2E/DX2 ! ! R11 R(5,6) 1.4928 estimate D2E/DX2 ! ! R12 R(5,12) 1.1045 estimate D2E/DX2 ! ! R13 R(5,15) 1.8792 estimate D2E/DX2 ! ! R14 R(6,13) 1.0831 estimate D2E/DX2 ! ! R15 R(7,10) 1.0811 estimate D2E/DX2 ! ! R16 R(10,18) 1.082 estimate D2E/DX2 ! ! R17 R(11,14) 1.0799 estimate D2E/DX2 ! ! R18 R(11,19) 1.0807 estimate D2E/DX2 ! ! R19 R(15,16) 1.7022 estimate D2E/DX2 ! ! R20 R(15,17) 1.4559 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.9723 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.0253 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.984 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.7512 estimate D2E/DX2 ! ! A5 A(1,2,9) 114.7185 estimate D2E/DX2 ! ! A6 A(1,2,16) 106.7849 estimate D2E/DX2 ! ! A7 A(3,2,9) 114.3203 estimate D2E/DX2 ! ! A8 A(3,2,16) 108.3728 estimate D2E/DX2 ! ! A9 A(9,2,16) 103.3303 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3632 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.0517 estimate D2E/DX2 ! ! A12 A(4,3,10) 125.5849 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.3581 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.044 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.5945 estimate D2E/DX2 ! ! A16 A(4,5,6) 110.1584 estimate D2E/DX2 ! ! A17 A(4,5,12) 113.0122 estimate D2E/DX2 ! ! A18 A(4,5,15) 103.9992 estimate D2E/DX2 ! ! A19 A(6,5,12) 113.9799 estimate D2E/DX2 ! ! A20 A(6,5,15) 104.8325 estimate D2E/DX2 ! ! A21 A(12,5,15) 110.0695 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.1082 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.2196 estimate D2E/DX2 ! ! A24 A(5,6,13) 118.6711 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.5601 estimate D2E/DX2 ! ! A26 A(3,10,18) 123.3901 estimate D2E/DX2 ! ! A27 A(7,10,18) 113.0459 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.608 estimate D2E/DX2 ! ! A29 A(4,11,19) 123.4205 estimate D2E/DX2 ! ! A30 A(14,11,19) 112.9637 estimate D2E/DX2 ! ! A31 A(5,15,16) 96.9246 estimate D2E/DX2 ! ! A32 A(5,15,17) 107.0637 estimate D2E/DX2 ! ! A33 A(16,15,17) 111.295 estimate D2E/DX2 ! ! A34 A(2,16,15) 116.5671 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 53.1856 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -177.3895 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -63.5629 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -128.2811 estimate D2E/DX2 ! ! D5 D(8,1,2,9) 1.1437 estimate D2E/DX2 ! ! D6 D(8,1,2,16) 114.9703 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -2.0854 estimate D2E/DX2 ! ! D8 D(2,1,6,13) 178.3065 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 179.4996 estimate D2E/DX2 ! ! D10 D(8,1,6,13) -0.1085 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -50.419 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 129.7559 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 179.936 estimate D2E/DX2 ! ! D14 D(9,2,3,10) 0.1109 estimate D2E/DX2 ! ! D15 D(16,2,3,4) 65.3088 estimate D2E/DX2 ! ! D16 D(16,2,3,10) -114.5162 estimate D2E/DX2 ! ! D17 D(1,2,16,15) 59.7811 estimate D2E/DX2 ! ! D18 D(3,2,16,15) -57.2181 estimate D2E/DX2 ! ! D19 D(9,2,16,15) -178.8642 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 0.1373 estimate D2E/DX2 ! ! D21 D(2,3,4,11) -179.2066 estimate D2E/DX2 ! ! D22 D(10,3,4,5) 179.955 estimate D2E/DX2 ! ! D23 D(10,3,4,11) 0.6111 estimate D2E/DX2 ! ! D24 D(2,3,10,7) 0.4674 estimate D2E/DX2 ! ! D25 D(2,3,10,18) 179.6896 estimate D2E/DX2 ! ! D26 D(4,3,10,7) -179.3337 estimate D2E/DX2 ! ! D27 D(4,3,10,18) -0.1115 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 49.9989 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 178.7755 estimate D2E/DX2 ! ! D30 D(3,4,5,15) -61.8753 estimate D2E/DX2 ! ! D31 D(11,4,5,6) -130.6387 estimate D2E/DX2 ! ! D32 D(11,4,5,12) -1.8621 estimate D2E/DX2 ! ! D33 D(11,4,5,15) 117.4871 estimate D2E/DX2 ! ! D34 D(3,4,11,14) 179.4392 estimate D2E/DX2 ! ! D35 D(3,4,11,19) 0.5288 estimate D2E/DX2 ! ! D36 D(5,4,11,14) 0.1594 estimate D2E/DX2 ! ! D37 D(5,4,11,19) -178.751 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -50.7212 estimate D2E/DX2 ! ! D39 D(4,5,6,13) 128.9139 estimate D2E/DX2 ! ! D40 D(12,5,6,1) -178.9692 estimate D2E/DX2 ! ! D41 D(12,5,6,13) 0.6659 estimate D2E/DX2 ! ! D42 D(15,5,6,1) 60.6121 estimate D2E/DX2 ! ! D43 D(15,5,6,13) -119.7528 estimate D2E/DX2 ! ! D44 D(4,5,15,16) 61.9673 estimate D2E/DX2 ! ! D45 D(4,5,15,17) -52.8649 estimate D2E/DX2 ! ! D46 D(6,5,15,16) -53.7181 estimate D2E/DX2 ! ! D47 D(6,5,15,17) -168.5504 estimate D2E/DX2 ! ! D48 D(12,5,15,16) -176.6987 estimate D2E/DX2 ! ! D49 D(12,5,15,17) 68.469 estimate D2E/DX2 ! ! D50 D(5,15,16,2) -3.6033 estimate D2E/DX2 ! ! D51 D(17,15,16,2) 107.7791 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 0.139300 -1.911243 0.862374 2 6 0 0.459592 -1.404346 -0.528318 3 6 0 1.375972 -0.189103 -0.408769 4 6 0 0.851891 0.821931 0.543255 5 6 0 -0.458458 0.401061 1.164402 6 6 0 -0.349769 -0.986534 1.704071 7 1 0 2.855495 -0.840022 -1.797096 8 1 0 0.292292 -2.955878 1.087202 9 1 0 0.820082 -2.180336 -1.232859 10 6 0 2.509510 -0.086609 -1.103304 11 6 0 1.441967 1.985492 0.827846 12 1 0 -0.847605 1.136111 1.891096 13 1 0 -0.657890 -1.172403 2.725621 14 1 0 1.035074 2.708798 1.518818 15 16 0 -1.629682 0.258022 -0.298200 16 8 0 -0.789103 -0.976918 -1.114228 17 8 0 -1.558908 1.516486 -1.026852 18 1 0 3.172220 0.766311 -1.039018 19 1 0 2.369299 2.308620 0.376738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514449 0.000000 3 C 2.472029 1.526715 0.000000 4 C 2.842510 2.501695 1.484318 0.000000 5 C 2.407340 2.639623 2.487628 1.509957 0.000000 6 C 1.342657 2.411056 2.842212 2.462118 1.492808 7 H 3.949432 2.769226 2.130759 3.500537 4.614438 8 H 1.079452 2.246140 3.326761 3.857573 3.440730 9 H 2.219432 1.108373 2.225567 3.488438 3.747684 10 C 3.579256 2.503838 1.333339 2.506851 3.766848 11 C 4.108854 3.780905 2.502486 1.335311 2.497060 12 H 3.364315 3.743828 3.462639 2.191728 1.104454 13 H 2.157101 3.448287 3.863661 3.319567 2.225526 14 H 4.751643 4.630324 3.497089 2.132029 2.771624 15 S 3.030172 2.679830 3.040740 2.680344 1.879210 16 O 2.375258 1.444031 2.409538 2.945500 2.683339 17 O 4.266428 3.585267 3.450302 2.959661 2.693837 18 H 4.470256 3.511541 2.129915 2.809023 4.262662 19 H 4.797497 4.272262 2.800418 2.130845 3.500772 6 7 8 9 10 6 C 0.000000 7 H 4.749037 0.000000 8 H 2.161269 4.400685 0.000000 9 H 3.379241 2.501542 2.502541 0.000000 10 C 4.106908 1.081057 4.236399 2.693445 0.000000 11 C 3.579249 4.107543 5.079976 4.689069 3.026977 12 H 2.188251 5.587559 4.323191 4.851711 4.661727 13 H 1.083074 5.736665 2.601547 4.343949 5.086456 14 H 3.950644 5.186843 5.729448 5.614408 4.106554 15 S 2.682571 4.854812 3.992803 3.580575 4.230824 16 O 2.852353 3.710545 3.151506 2.012900 3.416668 17 O 3.896802 5.062940 5.281875 4.400969 4.373532 18 H 4.795978 1.804246 5.164251 3.775295 1.082030 19 H 4.473610 3.856927 5.703828 5.014140 2.819097 11 12 13 14 15 11 C 0.000000 12 H 2.663473 0.000000 13 H 4.240666 2.462044 0.000000 14 H 1.079896 2.481213 4.402979 0.000000 15 S 3.699616 2.485096 3.483388 4.050775 0.000000 16 O 4.186311 3.674274 3.847060 4.883140 1.702220 17 O 3.558809 3.027385 4.703511 3.825021 1.455910 18 H 2.822297 4.988117 5.709716 3.857872 4.885226 19 H 1.080673 3.743865 5.176741 1.801290 4.544485 16 17 18 19 16 O 0.000000 17 O 2.610996 0.000000 18 H 4.328578 4.790249 0.000000 19 H 4.795127 4.245981 2.242268 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 0.139300 -1.911243 0.862374 2 6 0 0.459592 -1.404346 -0.528318 3 6 0 1.375972 -0.189103 -0.408769 4 6 0 0.851891 0.821931 0.543255 5 6 0 -0.458458 0.401061 1.164402 6 6 0 -0.349769 -0.986534 1.704071 7 1 0 2.855495 -0.840022 -1.797096 8 1 0 0.292292 -2.955878 1.087202 9 1 0 0.820082 -2.180336 -1.232859 10 6 0 2.509510 -0.086609 -1.103304 11 6 0 1.441967 1.985492 0.827846 12 1 0 -0.847605 1.136111 1.891096 13 1 0 -0.657890 -1.172403 2.725621 14 1 0 1.035074 2.708798 1.518818 15 16 0 -1.629682 0.258022 -0.298200 16 8 0 -0.789103 -0.976918 -1.114228 17 8 0 -1.558908 1.516486 -1.026852 18 1 0 3.172220 0.766311 -1.039018 19 1 0 2.369299 2.308620 0.376738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570618 1.1203305 0.9692467 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 352.8295699658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588522702E-01 A.U. after 20 cycles NFock= 19 Conv=0.40D-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 -- -1.17309 -1.11266 -1.03891 -1.01202 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86571 -0.79889 -0.78178 -0.71129 Alpha occ. eigenvalues -- -0.64586 -0.63744 -0.61303 -0.59766 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52786 -0.51910 -0.50481 -0.49429 Alpha occ. eigenvalues -- -0.47267 -0.46707 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38787 -0.36009 -0.32187 Alpha virt. eigenvalues -- -0.00886 -0.00172 0.01788 0.03445 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12698 0.13547 Alpha virt. eigenvalues -- 0.13605 0.14834 0.18334 0.18882 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20428 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22816 Alpha virt. eigenvalues -- 0.23223 0.23516 0.26764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250130 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843448 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047146 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912333 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414599 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095705 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.843085 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835812 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851087 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311759 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360074 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821092 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.850331 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 S 0.000000 0.000000 4.822579 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572383 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.652717 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839298 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.837234 Mulliken charges: 1 1 C -0.250130 2 C 0.156552 3 C -0.047146 4 C 0.087667 5 C -0.414599 6 C -0.095705 7 H 0.156915 8 H 0.164188 9 H 0.148913 10 C -0.311759 11 C -0.360074 12 H 0.178908 13 H 0.149669 14 H 0.160811 15 S 1.177421 16 O -0.572383 17 O -0.652717 18 H 0.160702 19 H 0.162766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085941 2 C 0.305465 3 C -0.047146 4 C 0.087667 5 C -0.235691 6 C 0.053964 10 C 0.005858 11 C -0.036497 15 S 1.177421 16 O -0.572383 17 O -0.652717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7545 Y= -1.5128 Z= 3.5014 Tot= 3.8881 N-N= 3.528295699658D+02 E-N=-6.337312675189D+02 KE=-3.453672647354D+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 -0.000004550 0.000006501 0.000001326 2 6 0.000020053 0.000005797 0.000031992 3 6 0.000017586 0.000003095 -0.000020441 4 6 -0.000020431 0.000011870 0.000033938 5 6 0.000025854 0.000015905 -0.000042605 6 6 -0.000001149 -0.000026196 0.000021296 7 1 0.000000608 -0.000000844 0.000006851 8 1 0.000002934 -0.000000819 0.000003278 9 1 -0.000006851 -0.000016760 -0.000010637 10 6 -0.000021153 0.000005316 -0.000006526 11 6 0.000003284 -0.000014153 -0.000009156 12 1 -0.000010989 0.000012117 0.000007893 13 1 0.000002299 -0.000000607 -0.000009784 14 1 0.000000742 -0.000000999 -0.000002391 15 16 0.000011991 -0.000031706 -0.000006802 16 8 -0.000026871 0.000045226 -0.000012329 17 8 -0.000001087 -0.000011219 0.000006248 18 1 0.000003965 -0.000000817 0.000008001 19 1 0.000003766 -0.000001706 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045226 RMS 0.000015665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032004 RMS 0.000007577 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00859 0.01179 0.01251 0.01287 0.01764 Eigenvalues --- 0.01904 0.02064 0.02944 0.02945 0.02971 Eigenvalues --- 0.02971 0.04926 0.05187 0.05381 0.06930 Eigenvalues --- 0.08033 0.08294 0.10580 0.11369 0.12554 Eigenvalues --- 0.14149 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18152 0.20708 0.21663 Eigenvalues --- 0.24997 0.25000 0.28272 0.28579 0.29753 Eigenvalues --- 0.30982 0.31955 0.32773 0.33194 0.33845 Eigenvalues --- 0.35625 0.35750 0.35867 0.35913 0.36007 Eigenvalues --- 0.36061 0.37402 0.51683 0.58269 0.58724 Eigenvalues --- 0.93348 RFO step: Lambda=-4.57553873D-08 EMin= 8.58662642D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016379 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86189 0.00000 0.00000 0.00003 0.00003 2.86192 R2 2.53725 -0.00001 0.00000 -0.00001 -0.00001 2.53725 R3 2.03987 0.00000 0.00000 0.00001 0.00001 2.03987 R4 2.88507 0.00000 0.00000 -0.00001 -0.00001 2.88506 R5 2.09452 0.00002 0.00000 0.00005 0.00005 2.09457 R6 2.72882 0.00002 0.00000 0.00005 0.00005 2.72888 R7 2.80495 0.00000 0.00000 0.00001 0.00001 2.80496 R8 2.51965 -0.00002 0.00000 -0.00003 -0.00003 2.51961 R9 2.85340 -0.00002 0.00000 -0.00003 -0.00003 2.85337 R10 2.52337 -0.00001 0.00000 -0.00002 -0.00002 2.52335 R11 2.82100 0.00002 0.00000 0.00006 0.00006 2.82105 R12 2.08712 0.00002 0.00000 0.00005 0.00005 2.08717 R13 3.55119 0.00000 0.00000 -0.00001 -0.00001 3.55118 R14 2.04671 -0.00001 0.00000 -0.00003 -0.00003 2.04669 R15 2.04290 0.00000 0.00000 -0.00001 -0.00001 2.04289 R16 2.04474 0.00000 0.00000 0.00001 0.00001 2.04475 R17 2.04071 0.00000 0.00000 -0.00001 -0.00001 2.04070 R18 2.04218 0.00000 0.00000 0.00001 0.00001 2.04218 R19 3.21673 -0.00003 0.00000 -0.00010 -0.00010 3.21663 R20 2.75127 -0.00001 0.00000 -0.00001 -0.00001 2.75126 A1 2.00664 0.00000 0.00000 0.00002 0.00002 2.00667 A2 2.07738 0.00000 0.00000 0.00000 0.00000 2.07739 A3 2.19884 0.00000 0.00000 -0.00002 -0.00002 2.19881 A4 1.89807 0.00000 0.00000 0.00001 0.00001 1.89808 A5 2.00222 0.00000 0.00000 -0.00003 -0.00003 2.00219 A6 1.86375 0.00000 0.00000 0.00008 0.00008 1.86382 A7 1.99526 0.00001 0.00000 0.00008 0.00008 1.99535 A8 1.89146 0.00000 0.00000 -0.00007 -0.00007 1.89140 A9 1.80345 0.00000 0.00000 -0.00008 -0.00008 1.80337 A10 1.96111 0.00000 0.00000 -0.00002 -0.00002 1.96108 A11 2.13020 0.00001 0.00000 0.00004 0.00004 2.13024 A12 2.19187 -0.00001 0.00000 -0.00001 -0.00001 2.19186 A13 1.96102 0.00000 0.00000 0.00001 0.00001 1.96103 A14 2.18243 -0.00002 0.00000 -0.00010 -0.00010 2.18233 A15 2.13968 0.00002 0.00000 0.00009 0.00009 2.13977 A16 1.92263 0.00000 0.00000 -0.00003 -0.00003 1.92260 A17 1.97244 0.00000 0.00000 0.00002 0.00002 1.97245 A18 1.81513 0.00001 0.00000 0.00014 0.00014 1.81527 A19 1.98932 0.00000 0.00000 0.00001 0.00001 1.98933 A20 1.82967 -0.00001 0.00000 -0.00008 -0.00008 1.82959 A21 1.92107 0.00000 0.00000 -0.00005 -0.00005 1.92102 A22 2.02647 0.00000 0.00000 -0.00005 -0.00005 2.02642 A23 2.18549 0.00000 0.00000 0.00001 0.00001 2.18551 A24 2.07120 0.00000 0.00000 0.00004 0.00004 2.07124 A25 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A26 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A27 1.97302 0.00000 0.00000 0.00002 0.00002 1.97304 A28 2.15737 0.00000 0.00000 0.00001 0.00001 2.15738 A29 2.15409 0.00000 0.00000 -0.00002 -0.00002 2.15408 A30 1.97159 0.00000 0.00000 0.00001 0.00001 1.97159 A31 1.69165 0.00001 0.00000 0.00004 0.00004 1.69169 A32 1.86861 -0.00001 0.00000 -0.00002 -0.00002 1.86860 A33 1.94246 0.00000 0.00000 -0.00001 -0.00001 1.94245 A34 2.03448 0.00000 0.00000 -0.00002 -0.00002 2.03446 D1 0.92826 0.00000 0.00000 -0.00004 -0.00004 0.92823 D2 -3.09603 0.00001 0.00000 0.00006 0.00006 -3.09597 D3 -1.10938 0.00000 0.00000 -0.00001 -0.00001 -1.10939 D4 -2.23893 0.00000 0.00000 0.00008 0.00008 -2.23885 D5 0.01996 0.00000 0.00000 0.00018 0.00018 0.02014 D6 2.00661 0.00000 0.00000 0.00011 0.00011 2.00672 D7 -0.03640 0.00000 0.00000 0.00008 0.00008 -0.03631 D8 3.11204 0.00000 0.00000 0.00003 0.00003 3.11206 D9 3.13286 0.00000 0.00000 -0.00004 -0.00004 3.13282 D10 -0.00189 0.00000 0.00000 -0.00010 -0.00010 -0.00199 D11 -0.87998 0.00000 0.00000 0.00002 0.00002 -0.87996 D12 2.26467 0.00000 0.00000 -0.00008 -0.00008 2.26458 D13 3.14048 0.00000 0.00000 -0.00002 -0.00002 3.14046 D14 0.00194 0.00000 0.00000 -0.00012 -0.00012 0.00181 D15 1.13985 0.00000 0.00000 0.00008 0.00008 1.13994 D16 -1.99869 0.00000 0.00000 -0.00002 -0.00002 -1.99871 D17 1.04338 0.00000 0.00000 -0.00032 -0.00032 1.04306 D18 -0.99865 0.00000 0.00000 -0.00034 -0.00034 -0.99898 D19 -3.12177 -0.00001 0.00000 -0.00036 -0.00036 -3.12213 D20 0.00240 0.00000 0.00000 -0.00004 -0.00004 0.00235 D21 -3.12774 0.00000 0.00000 -0.00011 -0.00011 -3.12786 D22 3.14081 0.00000 0.00000 0.00007 0.00007 3.14088 D23 0.01067 0.00000 0.00000 0.00000 0.00000 0.01066 D24 0.00816 0.00000 0.00000 -0.00010 -0.00010 0.00805 D25 3.13617 0.00001 0.00000 0.00030 0.00030 3.13647 D26 -3.12996 -0.00001 0.00000 -0.00023 -0.00023 -3.13019 D27 -0.00195 0.00001 0.00000 0.00018 0.00018 -0.00177 D28 0.87264 0.00000 0.00000 0.00009 0.00009 0.87273 D29 3.12022 0.00000 0.00000 0.00008 0.00008 3.12031 D30 -1.07993 0.00001 0.00000 0.00012 0.00012 -1.07981 D31 -2.28008 0.00000 0.00000 0.00015 0.00015 -2.27992 D32 -0.03250 0.00000 0.00000 0.00015 0.00015 -0.03235 D33 2.05054 0.00000 0.00000 0.00019 0.00019 2.05073 D34 3.13180 0.00000 0.00000 0.00001 0.00001 3.13182 D35 0.00923 0.00000 0.00000 -0.00003 -0.00003 0.00920 D36 0.00278 0.00000 0.00000 -0.00007 -0.00007 0.00271 D37 -3.11979 0.00000 0.00000 -0.00011 -0.00011 -3.11991 D38 -0.88525 0.00000 0.00000 -0.00010 -0.00010 -0.88535 D39 2.24997 0.00000 0.00000 -0.00004 -0.00004 2.24993 D40 -3.12360 0.00000 0.00000 -0.00010 -0.00010 -3.12370 D41 0.01162 0.00000 0.00000 -0.00005 -0.00005 0.01157 D42 1.05788 0.00000 0.00000 0.00001 0.00001 1.05789 D43 -2.09008 0.00000 0.00000 0.00007 0.00007 -2.09001 D44 1.08153 0.00000 0.00000 -0.00029 -0.00029 1.08125 D45 -0.92267 0.00000 0.00000 -0.00029 -0.00029 -0.92295 D46 -0.93756 -0.00001 0.00000 -0.00028 -0.00028 -0.93784 D47 -2.94176 0.00000 0.00000 -0.00028 -0.00028 -2.94204 D48 -3.08397 0.00000 0.00000 -0.00021 -0.00021 -3.08418 D49 1.19501 0.00000 0.00000 -0.00021 -0.00021 1.19480 D50 -0.06289 0.00001 0.00000 0.00040 0.00040 -0.06249 D51 1.88110 0.00001 0.00000 0.00039 0.00039 1.88149 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001070 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-2.287858D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,16) 1.444 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4843 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.51 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4928 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1045 -DE/DX = 0.0 ! ! R13 R(5,15) 1.8792 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0831 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0811 -DE/DX = 0.0 ! ! R16 R(10,18) 1.082 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0799 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0807 -DE/DX = 0.0 ! ! R19 R(15,16) 1.7022 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.9723 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0253 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.984 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.7512 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.7185 -DE/DX = 0.0 ! ! A6 A(1,2,16) 106.7849 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.3203 -DE/DX = 0.0 ! ! A8 A(3,2,16) 108.3728 -DE/DX = 0.0 ! ! A9 A(9,2,16) 103.3303 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3632 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.0517 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.5849 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3581 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.044 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5945 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.1584 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.0122 -DE/DX = 0.0 ! ! A18 A(4,5,15) 103.9992 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.9799 -DE/DX = 0.0 ! ! A20 A(6,5,15) 104.8325 -DE/DX = 0.0 ! ! A21 A(12,5,15) 110.0695 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1082 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2196 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.6711 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.5601 -DE/DX = 0.0 ! ! A26 A(3,10,18) 123.3901 -DE/DX = 0.0 ! ! A27 A(7,10,18) 113.0459 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.608 -DE/DX = 0.0 ! ! A29 A(4,11,19) 123.4205 -DE/DX = 0.0 ! ! A30 A(14,11,19) 112.9637 -DE/DX = 0.0 ! ! A31 A(5,15,16) 96.9246 -DE/DX = 0.0 ! ! A32 A(5,15,17) 107.0637 -DE/DX = 0.0 ! ! A33 A(16,15,17) 111.295 -DE/DX = 0.0 ! ! A34 A(2,16,15) 116.5671 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 53.1856 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -177.3895 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -63.5629 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -128.2811 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 1.1437 -DE/DX = 0.0 ! ! D6 D(8,1,2,16) 114.9703 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.0854 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 178.3065 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 179.4996 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.1085 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.419 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 129.7559 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 179.936 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 0.1109 -DE/DX = 0.0 ! ! D15 D(16,2,3,4) 65.3088 -DE/DX = 0.0 ! ! D16 D(16,2,3,10) -114.5162 -DE/DX = 0.0 ! ! D17 D(1,2,16,15) 59.7811 -DE/DX = 0.0 ! ! D18 D(3,2,16,15) -57.2181 -DE/DX = 0.0 ! ! D19 D(9,2,16,15) -178.8642 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.1373 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -179.2066 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 179.955 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 0.6111 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 0.4674 -DE/DX = 0.0 ! ! D25 D(2,3,10,18) 179.6896 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.3337 -DE/DX = 0.0 ! ! D27 D(4,3,10,18) -0.1115 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 49.9989 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 178.7755 -DE/DX = 0.0 ! ! D30 D(3,4,5,15) -61.8753 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -130.6387 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) -1.8621 -DE/DX = 0.0 ! ! D33 D(11,4,5,15) 117.4871 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) 179.4392 -DE/DX = 0.0 ! ! D35 D(3,4,11,19) 0.5288 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) 0.1594 -DE/DX = 0.0 ! ! D37 D(5,4,11,19) -178.751 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -50.7212 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) 128.9139 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) -178.9692 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) 0.6659 -DE/DX = 0.0 ! ! D42 D(15,5,6,1) 60.6121 -DE/DX = 0.0 ! ! D43 D(15,5,6,13) -119.7528 -DE/DX = 0.0 ! ! D44 D(4,5,15,16) 61.9673 -DE/DX = 0.0 ! ! D45 D(4,5,15,17) -52.8649 -DE/DX = 0.0 ! ! D46 D(6,5,15,16) -53.7181 -DE/DX = 0.0 ! ! D47 D(6,5,15,17) -168.5504 -DE/DX = 0.0 ! ! D48 D(12,5,15,16) -176.6987 -DE/DX = 0.0 ! ! D49 D(12,5,15,17) 68.469 -DE/DX = 0.0 ! ! D50 D(5,15,16,2) -3.6033 -DE/DX = 0.0 ! ! D51 D(17,15,16,2) 107.7791 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139300 -1.911243 0.862374 2 6 0 0.459592 -1.404346 -0.528318 3 6 0 1.375972 -0.189103 -0.408769 4 6 0 0.851891 0.821931 0.543255 5 6 0 -0.458458 0.401061 1.164402 6 6 0 -0.349769 -0.986534 1.704071 7 1 0 2.855495 -0.840022 -1.797096 8 1 0 0.292292 -2.955878 1.087202 9 1 0 0.820082 -2.180336 -1.232859 10 6 0 2.509510 -0.086609 -1.103304 11 6 0 1.441967 1.985492 0.827846 12 1 0 -0.847605 1.136111 1.891096 13 1 0 -0.657890 -1.172403 2.725621 14 1 0 1.035074 2.708798 1.518818 15 16 0 -1.629682 0.258022 -0.298200 16 8 0 -0.789103 -0.976918 -1.114228 17 8 0 -1.558908 1.516486 -1.026852 18 1 0 3.172220 0.766311 -1.039018 19 1 0 2.369299 2.308620 0.376738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514449 0.000000 3 C 2.472029 1.526715 0.000000 4 C 2.842510 2.501695 1.484318 0.000000 5 C 2.407340 2.639623 2.487628 1.509957 0.000000 6 C 1.342657 2.411056 2.842212 2.462118 1.492808 7 H 3.949432 2.769226 2.130759 3.500537 4.614438 8 H 1.079452 2.246140 3.326761 3.857573 3.440730 9 H 2.219432 1.108373 2.225567 3.488438 3.747684 10 C 3.579256 2.503838 1.333339 2.506851 3.766848 11 C 4.108854 3.780905 2.502486 1.335311 2.497060 12 H 3.364315 3.743828 3.462639 2.191728 1.104454 13 H 2.157101 3.448287 3.863661 3.319567 2.225526 14 H 4.751643 4.630324 3.497089 2.132029 2.771624 15 S 3.030172 2.679830 3.040740 2.680344 1.879210 16 O 2.375258 1.444031 2.409538 2.945500 2.683339 17 O 4.266428 3.585267 3.450302 2.959661 2.693837 18 H 4.470256 3.511541 2.129915 2.809023 4.262662 19 H 4.797497 4.272262 2.800418 2.130845 3.500772 6 7 8 9 10 6 C 0.000000 7 H 4.749037 0.000000 8 H 2.161269 4.400685 0.000000 9 H 3.379241 2.501542 2.502541 0.000000 10 C 4.106908 1.081057 4.236399 2.693445 0.000000 11 C 3.579249 4.107543 5.079976 4.689069 3.026977 12 H 2.188251 5.587559 4.323191 4.851711 4.661727 13 H 1.083074 5.736665 2.601547 4.343949 5.086456 14 H 3.950644 5.186843 5.729448 5.614408 4.106554 15 S 2.682571 4.854812 3.992803 3.580575 4.230824 16 O 2.852353 3.710545 3.151506 2.012900 3.416668 17 O 3.896802 5.062940 5.281875 4.400969 4.373532 18 H 4.795978 1.804246 5.164251 3.775295 1.082030 19 H 4.473610 3.856927 5.703828 5.014140 2.819097 11 12 13 14 15 11 C 0.000000 12 H 2.663473 0.000000 13 H 4.240666 2.462044 0.000000 14 H 1.079896 2.481213 4.402979 0.000000 15 S 3.699616 2.485096 3.483388 4.050775 0.000000 16 O 4.186311 3.674274 3.847060 4.883140 1.702220 17 O 3.558809 3.027385 4.703511 3.825021 1.455910 18 H 2.822297 4.988117 5.709716 3.857872 4.885226 19 H 1.080673 3.743865 5.176741 1.801290 4.544485 16 17 18 19 16 O 0.000000 17 O 2.610996 0.000000 18 H 4.328578 4.790249 0.000000 19 H 4.795127 4.245981 2.242268 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 0.139300 -1.911243 0.862374 2 6 0 0.459592 -1.404346 -0.528318 3 6 0 1.375972 -0.189103 -0.408769 4 6 0 0.851891 0.821931 0.543255 5 6 0 -0.458458 0.401061 1.164402 6 6 0 -0.349769 -0.986534 1.704071 7 1 0 2.855495 -0.840022 -1.797096 8 1 0 0.292292 -2.955878 1.087202 9 1 0 0.820082 -2.180336 -1.232859 10 6 0 2.509510 -0.086609 -1.103304 11 6 0 1.441967 1.985492 0.827846 12 1 0 -0.847605 1.136111 1.891096 13 1 0 -0.657890 -1.172403 2.725621 14 1 0 1.035074 2.708798 1.518818 15 16 0 -1.629682 0.258022 -0.298200 16 8 0 -0.789103 -0.976918 -1.114228 17 8 0 -1.558908 1.516486 -1.026852 18 1 0 3.172220 0.766311 -1.039018 19 1 0 2.369299 2.308620 0.376738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570618 1.1203305 0.9692467 1|1| IMPERIAL COLLEGE-CHWS-101|FOpt|RPM6|ZDO|C8H8O2S1|DK1814|02-Feb-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.1393,-1.911243,0.862374|C,0.459592,-1.404346,-0 .528318|C,1.375972,-0.189103,-0.408769|C,0.851891,0.821931,0.543255|C, -0.458458,0.401061,1.164402|C,-0.349769,-0.986534,1.704071|H,2.855495, -0.840022,-1.797096|H,0.292292,-2.955878,1.087202|H,0.820082,-2.180336 ,-1.232859|C,2.50951,-0.086609,-1.103304|C,1.441967,1.985492,0.827846| H,-0.847605,1.136111,1.891096|H,-0.65789,-1.172403,2.725621|H,1.035074 ,2.708798,1.518818|S,-1.629682,0.258022,-0.2982|O,-0.789103,-0.976918, -1.114228|O,-1.558908,1.516486,-1.026852|H,3.17222,0.766311,-1.039018| H,2.369299,2.30862,0.376738||Version=EM64W-G09RevD.01|State=1-A|HF=-0. 0323589|RMSD=4.045e-009|RMSF=1.567e-005|Dipole=0.296851,-0.5951936,1.3 775471|PG=C01 [X(C8H8O2S1)]||@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 15:34:01 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1393,-1.911243,0.862374 C,0,0.459592,-1.404346,-0.528318 C,0,1.375972,-0.189103,-0.408769 C,0,0.851891,0.821931,0.543255 C,0,-0.458458,0.401061,1.164402 C,0,-0.349769,-0.986534,1.704071 H,0,2.855495,-0.840022,-1.797096 H,0,0.292292,-2.955878,1.087202 H,0,0.820082,-2.180336,-1.232859 C,0,2.50951,-0.086609,-1.103304 C,0,1.441967,1.985492,0.827846 H,0,-0.847605,1.136111,1.891096 H,0,-0.65789,-1.172403,2.725621 H,0,1.035074,2.708798,1.518818 S,0,-1.629682,0.258022,-0.2982 O,0,-0.789103,-0.976918,-1.114228 O,0,-1.558908,1.516486,-1.026852 H,0,3.17222,0.766311,-1.039018 H,0,2.369299,2.30862,0.376738 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3427 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0795 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5267 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1084 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.444 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4843 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) 1.4928 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1045 calculate D2E/DX2 analytically ! ! R13 R(5,15) 1.8792 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0831 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0811 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.082 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.7022 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.9723 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.0253 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.984 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.7512 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 114.7185 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 106.7849 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 114.3203 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 108.3728 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 103.3303 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3632 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.0517 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.5849 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3581 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.044 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.5945 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 110.1584 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 113.0122 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 103.9992 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 113.9799 calculate D2E/DX2 analytically ! ! A20 A(6,5,15) 104.8325 calculate D2E/DX2 analytically ! ! A21 A(12,5,15) 110.0695 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1082 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.2196 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 118.6711 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.5601 calculate D2E/DX2 analytically ! ! A26 A(3,10,18) 123.3901 calculate D2E/DX2 analytically ! ! A27 A(7,10,18) 113.0459 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.608 calculate D2E/DX2 analytically ! ! A29 A(4,11,19) 123.4205 calculate D2E/DX2 analytically ! ! A30 A(14,11,19) 112.9637 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 96.9246 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 107.0637 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 111.295 calculate D2E/DX2 analytically ! ! A34 A(2,16,15) 116.5671 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 53.1856 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -177.3895 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -63.5629 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -128.2811 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 1.1437 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,16) 114.9703 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -2.0854 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 178.3065 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 179.4996 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.1085 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -50.419 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 129.7559 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 179.936 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 0.1109 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,4) 65.3088 calculate D2E/DX2 analytically ! ! D16 D(16,2,3,10) -114.5162 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,15) 59.7811 calculate D2E/DX2 analytically ! ! D18 D(3,2,16,15) -57.2181 calculate D2E/DX2 analytically ! ! D19 D(9,2,16,15) -178.8642 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 0.1373 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -179.2066 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 179.955 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) 0.6111 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 0.4674 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,18) 179.6896 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -179.3337 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,18) -0.1115 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 49.9989 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 178.7755 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,15) -61.8753 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) -130.6387 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,12) -1.8621 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,15) 117.4871 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,14) 179.4392 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,19) 0.5288 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,14) 0.1594 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,19) -178.751 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -50.7212 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,13) 128.9139 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) -178.9692 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,13) 0.6659 calculate D2E/DX2 analytically ! ! D42 D(15,5,6,1) 60.6121 calculate D2E/DX2 analytically ! ! D43 D(15,5,6,13) -119.7528 calculate D2E/DX2 analytically ! ! D44 D(4,5,15,16) 61.9673 calculate D2E/DX2 analytically ! ! D45 D(4,5,15,17) -52.8649 calculate D2E/DX2 analytically ! ! D46 D(6,5,15,16) -53.7181 calculate D2E/DX2 analytically ! ! D47 D(6,5,15,17) -168.5504 calculate D2E/DX2 analytically ! ! D48 D(12,5,15,16) -176.6987 calculate D2E/DX2 analytically ! ! D49 D(12,5,15,17) 68.469 calculate D2E/DX2 analytically ! ! D50 D(5,15,16,2) -3.6033 calculate D2E/DX2 analytically ! ! D51 D(17,15,16,2) 107.7791 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 0.139300 -1.911243 0.862374 2 6 0 0.459592 -1.404346 -0.528318 3 6 0 1.375972 -0.189103 -0.408769 4 6 0 0.851891 0.821931 0.543255 5 6 0 -0.458458 0.401061 1.164402 6 6 0 -0.349769 -0.986534 1.704071 7 1 0 2.855495 -0.840022 -1.797096 8 1 0 0.292292 -2.955878 1.087202 9 1 0 0.820082 -2.180336 -1.232859 10 6 0 2.509510 -0.086609 -1.103304 11 6 0 1.441967 1.985492 0.827846 12 1 0 -0.847605 1.136111 1.891096 13 1 0 -0.657890 -1.172403 2.725621 14 1 0 1.035074 2.708798 1.518818 15 16 0 -1.629682 0.258022 -0.298200 16 8 0 -0.789103 -0.976918 -1.114228 17 8 0 -1.558908 1.516486 -1.026852 18 1 0 3.172220 0.766311 -1.039018 19 1 0 2.369299 2.308620 0.376738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514449 0.000000 3 C 2.472029 1.526715 0.000000 4 C 2.842510 2.501695 1.484318 0.000000 5 C 2.407340 2.639623 2.487628 1.509957 0.000000 6 C 1.342657 2.411056 2.842212 2.462118 1.492808 7 H 3.949432 2.769226 2.130759 3.500537 4.614438 8 H 1.079452 2.246140 3.326761 3.857573 3.440730 9 H 2.219432 1.108373 2.225567 3.488438 3.747684 10 C 3.579256 2.503838 1.333339 2.506851 3.766848 11 C 4.108854 3.780905 2.502486 1.335311 2.497060 12 H 3.364315 3.743828 3.462639 2.191728 1.104454 13 H 2.157101 3.448287 3.863661 3.319567 2.225526 14 H 4.751643 4.630324 3.497089 2.132029 2.771624 15 S 3.030172 2.679830 3.040740 2.680344 1.879210 16 O 2.375258 1.444031 2.409538 2.945500 2.683339 17 O 4.266428 3.585267 3.450302 2.959661 2.693837 18 H 4.470256 3.511541 2.129915 2.809023 4.262662 19 H 4.797497 4.272262 2.800418 2.130845 3.500772 6 7 8 9 10 6 C 0.000000 7 H 4.749037 0.000000 8 H 2.161269 4.400685 0.000000 9 H 3.379241 2.501542 2.502541 0.000000 10 C 4.106908 1.081057 4.236399 2.693445 0.000000 11 C 3.579249 4.107543 5.079976 4.689069 3.026977 12 H 2.188251 5.587559 4.323191 4.851711 4.661727 13 H 1.083074 5.736665 2.601547 4.343949 5.086456 14 H 3.950644 5.186843 5.729448 5.614408 4.106554 15 S 2.682571 4.854812 3.992803 3.580575 4.230824 16 O 2.852353 3.710545 3.151506 2.012900 3.416668 17 O 3.896802 5.062940 5.281875 4.400969 4.373532 18 H 4.795978 1.804246 5.164251 3.775295 1.082030 19 H 4.473610 3.856927 5.703828 5.014140 2.819097 11 12 13 14 15 11 C 0.000000 12 H 2.663473 0.000000 13 H 4.240666 2.462044 0.000000 14 H 1.079896 2.481213 4.402979 0.000000 15 S 3.699616 2.485096 3.483388 4.050775 0.000000 16 O 4.186311 3.674274 3.847060 4.883140 1.702220 17 O 3.558809 3.027385 4.703511 3.825021 1.455910 18 H 2.822297 4.988117 5.709716 3.857872 4.885226 19 H 1.080673 3.743865 5.176741 1.801290 4.544485 16 17 18 19 16 O 0.000000 17 O 2.610996 0.000000 18 H 4.328578 4.790249 0.000000 19 H 4.795127 4.245981 2.242268 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 0.139300 -1.911243 0.862374 2 6 0 0.459592 -1.404346 -0.528318 3 6 0 1.375972 -0.189103 -0.408769 4 6 0 0.851891 0.821931 0.543255 5 6 0 -0.458458 0.401061 1.164402 6 6 0 -0.349769 -0.986534 1.704071 7 1 0 2.855495 -0.840022 -1.797096 8 1 0 0.292292 -2.955878 1.087202 9 1 0 0.820082 -2.180336 -1.232859 10 6 0 2.509510 -0.086609 -1.103304 11 6 0 1.441967 1.985492 0.827846 12 1 0 -0.847605 1.136111 1.891096 13 1 0 -0.657890 -1.172403 2.725621 14 1 0 1.035074 2.708798 1.518818 15 16 0 -1.629682 0.258022 -0.298200 16 8 0 -0.789103 -0.976918 -1.114228 17 8 0 -1.558908 1.516486 -1.026852 18 1 0 3.172220 0.766311 -1.039018 19 1 0 2.369299 2.308620 0.376738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570618 1.1203305 0.9692467 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 352.8295699658 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\dk1814\Desktop\TS\Exercise 3\otherexoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588522722E-01 A.U. after 2 cycles NFock= 1 Conv=0.52D-09 -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=8.05D-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=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=4.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17309 -1.11266 -1.03891 -1.01202 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86571 -0.79889 -0.78178 -0.71129 Alpha occ. eigenvalues -- -0.64586 -0.63744 -0.61303 -0.59766 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52786 -0.51910 -0.50481 -0.49429 Alpha occ. eigenvalues -- -0.47267 -0.46707 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38787 -0.36009 -0.32187 Alpha virt. eigenvalues -- -0.00886 -0.00172 0.01788 0.03445 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12698 0.13547 Alpha virt. eigenvalues -- 0.13605 0.14834 0.18334 0.18882 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20428 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22816 Alpha virt. eigenvalues -- 0.23223 0.23516 0.26764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250130 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843448 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047146 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912333 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414599 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095705 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.843085 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835812 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851087 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311759 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360074 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821092 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.850331 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 S 0.000000 0.000000 4.822579 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572383 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.652717 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839298 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.837234 Mulliken charges: 1 1 C -0.250130 2 C 0.156552 3 C -0.047146 4 C 0.087667 5 C -0.414599 6 C -0.095705 7 H 0.156915 8 H 0.164188 9 H 0.148913 10 C -0.311759 11 C -0.360074 12 H 0.178908 13 H 0.149669 14 H 0.160811 15 S 1.177421 16 O -0.572383 17 O -0.652717 18 H 0.160702 19 H 0.162766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085941 2 C 0.305465 3 C -0.047146 4 C 0.087667 5 C -0.235691 6 C 0.053964 10 C 0.005858 11 C -0.036497 15 S 1.177421 16 O -0.572383 17 O -0.652717 APT charges: 1 1 C -0.365418 2 C 0.368519 3 C -0.046843 4 C 0.177688 5 C -0.547072 6 C -0.051697 7 H 0.202101 8 H 0.202662 9 H 0.104662 10 C -0.393322 11 C -0.468730 12 H 0.170801 13 H 0.173207 14 H 0.205936 15 S 1.409505 16 O -0.772931 17 O -0.714625 18 H 0.170104 19 H 0.175458 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.162756 2 C 0.473181 3 C -0.046843 4 C 0.177688 5 C -0.376272 6 C 0.121510 10 C -0.021116 11 C -0.087335 15 S 1.409505 16 O -0.772931 17 O -0.714625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7545 Y= -1.5128 Z= 3.5014 Tot= 3.8881 N-N= 3.528295699658D+02 E-N=-6.337312675229D+02 KE=-3.453672647647D+01 Exact polarizability: 89.159 -7.479 110.089 -9.830 12.792 79.821 Approx polarizability: 63.253 -7.813 92.962 -10.004 9.844 63.880 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 --- -0.8511 -0.1084 -0.0315 0.3949 1.4247 1.8606 Low frequencies --- 55.7412 111.1933 177.5347 Diagonal vibrational polarizability: 31.2218624 11.5871482 24.3979663 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 -- 55.7412 111.1933 177.5347 Red. masses -- 4.0854 6.3259 5.3455 Frc consts -- 0.0075 0.0461 0.0993 IR Inten -- 0.3182 4.3211 4.9786 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 -0.04 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 16 -0.02 0.00 0.05 -0.05 -0.07 0.00 -0.09 0.04 0.06 16 8 0.02 0.09 -0.05 0.08 0.07 -0.09 -0.22 -0.07 0.09 17 8 -0.12 0.05 0.12 -0.41 -0.07 -0.02 0.09 -0.12 -0.21 18 1 0.26 -0.23 0.33 0.12 -0.09 0.02 0.21 -0.15 0.36 19 1 -0.16 0.14 -0.30 0.37 -0.24 0.31 0.07 -0.03 0.17 4 5 6 A A A Frequencies -- 226.4376 293.3120 302.7639 Red. masses -- 7.0776 6.4183 3.2793 Frc consts -- 0.2138 0.3253 0.1771 IR Inten -- 14.5725 5.3029 5.5024 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 -0.01 -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 -0.16 -0.15 0.27 0.37 0.03 8 1 -0.46 -0.13 -0.23 0.40 -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 0.08 -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 -0.14 14 1 0.02 0.13 -0.13 -0.38 -0.08 0.04 0.28 0.04 -0.20 15 16 0.04 0.02 0.19 0.02 0.19 -0.03 -0.01 0.05 -0.01 16 8 0.07 0.15 -0.07 0.04 0.08 0.17 -0.06 -0.09 0.15 17 8 0.01 -0.27 -0.31 -0.24 0.09 -0.22 -0.07 0.05 -0.01 18 1 -0.05 0.10 -0.03 0.04 -0.15 -0.26 -0.10 0.35 0.25 19 1 -0.06 0.11 -0.21 -0.20 0.16 0.16 0.14 -0.24 -0.26 7 8 9 A A A Frequencies -- 345.4446 363.7279 392.4632 Red. masses -- 3.5139 6.8676 2.6571 Frc consts -- 0.2471 0.5353 0.2411 IR Inten -- 0.8971 35.0354 2.5062 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -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 -0.08 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 0.21 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 -0.22 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 0.02 0.19 0.07 0.14 0.05 -0.08 12 1 -0.11 -0.07 0.04 0.03 -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 0.11 0.15 0.37 0.22 -0.13 15 16 0.01 0.03 -0.05 0.19 0.01 -0.10 -0.02 -0.02 -0.03 16 8 0.04 0.10 -0.13 -0.16 -0.26 0.04 0.02 0.01 0.00 17 8 -0.04 0.02 -0.07 -0.19 0.07 -0.02 0.00 0.00 0.00 18 1 -0.20 0.18 0.20 0.00 -0.10 0.14 0.10 -0.27 -0.14 19 1 0.06 -0.24 -0.19 -0.06 0.32 0.00 0.13 -0.20 -0.27 10 11 12 A A A Frequencies -- 445.4514 470.6540 512.2244 Red. masses -- 3.3250 2.9833 3.6153 Frc consts -- 0.3887 0.3894 0.5589 IR Inten -- 12.2081 7.9496 10.0367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -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 0.27 -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 16 -0.13 -0.03 -0.05 0.09 -0.01 0.02 -0.04 -0.03 -0.10 16 8 -0.07 0.00 0.05 -0.08 -0.06 -0.11 -0.05 0.03 0.04 17 8 0.05 0.01 0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.02 18 1 0.12 -0.06 0.09 0.18 -0.16 0.40 0.31 -0.14 0.04 19 1 0.18 -0.05 0.24 -0.09 0.04 -0.03 -0.28 0.13 -0.45 13 14 15 A A A Frequencies -- 562.0189 614.5505 618.2612 Red. masses -- 2.7385 1.8419 1.2961 Frc consts -- 0.5096 0.4098 0.2919 IR Inten -- 9.0256 6.3020 5.1456 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 0.00 0.00 0.00 12 1 0.14 -0.04 -0.08 -0.06 0.10 0.00 0.01 0.02 0.02 13 1 -0.24 0.02 -0.04 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 16 -0.07 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 16 8 -0.02 0.05 -0.09 0.03 0.02 0.07 -0.06 -0.01 -0.03 17 8 0.02 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 18 1 -0.14 0.11 0.10 -0.09 0.03 -0.05 -0.34 0.32 -0.54 19 1 -0.21 0.48 -0.25 -0.38 0.27 -0.52 0.02 -0.02 0.04 16 17 18 A A A Frequencies -- 630.3518 697.9723 751.2986 Red. masses -- 6.4433 3.5320 4.7995 Frc consts -- 1.5084 1.0138 1.5961 IR Inten -- 59.7453 47.3508 3.1232 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 0.10 -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 -0.34 -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 16 0.12 -0.15 -0.12 -0.12 0.01 -0.05 0.01 -0.01 -0.02 16 8 -0.10 0.37 0.26 0.09 -0.04 -0.03 -0.09 -0.03 -0.07 17 8 0.00 -0.09 0.03 0.01 0.03 -0.02 -0.01 0.00 -0.01 18 1 -0.12 0.03 0.22 -0.07 -0.02 0.18 0.02 0.01 -0.02 19 1 0.16 -0.04 0.33 0.14 -0.01 0.32 0.03 0.02 0.07 19 20 21 A A A Frequencies -- 821.3180 837.5919 864.4612 Red. masses -- 2.3200 3.9175 1.8649 Frc consts -- 0.9221 1.6193 0.8211 IR Inten -- 14.0354 3.1172 15.1311 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 -0.12 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 -0.07 -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 16 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.01 16 8 0.00 0.00 0.00 0.11 -0.02 0.12 0.03 -0.03 0.02 17 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 1 0.12 0.00 -0.01 -0.22 0.07 0.18 0.06 -0.06 -0.07 19 1 0.04 -0.03 -0.01 0.08 0.24 0.14 -0.02 0.13 0.12 22 23 24 A A A Frequencies -- 932.0390 948.8022 966.8709 Red. masses -- 1.7888 1.5846 1.5874 Frc consts -- 0.9155 0.8404 0.8743 IR Inten -- 7.2823 9.8328 3.1931 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 0.04 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 0.12 -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 16 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 16 8 0.02 -0.03 -0.01 -0.03 0.01 -0.02 -0.03 0.02 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.41 0.20 0.38 0.21 -0.09 -0.19 0.02 -0.01 -0.03 19 1 0.01 0.18 0.08 0.05 0.52 0.26 -0.01 -0.19 -0.09 25 26 27 A A A Frequencies -- 1029.6104 1035.9443 1042.0057 Red. masses -- 1.3837 3.1440 1.4158 Frc consts -- 0.8643 1.9880 0.9057 IR Inten -- 15.1129 66.4520 132.8309 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 -0.01 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 -0.01 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 -0.01 0.26 -0.33 0.37 -0.26 0.45 8 1 0.01 0.01 0.04 0.08 0.11 0.44 0.01 0.01 0.12 9 1 0.03 0.01 0.00 0.45 0.13 0.00 0.10 0.11 -0.11 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 -0.02 -0.03 -0.02 0.02 -0.04 12 1 0.05 -0.04 0.06 -0.15 -0.06 -0.09 -0.06 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 -0.09 -0.10 0.02 0.08 -0.11 0.15 15 16 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 16 8 -0.02 0.01 -0.01 -0.20 0.08 -0.08 -0.04 0.01 -0.02 17 8 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 18 1 0.08 -0.08 0.15 -0.32 0.20 -0.06 0.28 -0.27 0.52 19 1 -0.34 0.30 -0.49 0.03 0.05 0.08 0.10 -0.07 0.16 28 29 30 A A A Frequencies -- 1060.8683 1073.9796 1091.8655 Red. masses -- 2.0660 2.3472 1.9614 Frc consts -- 1.3700 1.5951 1.3777 IR Inten -- 9.5161 138.8864 118.6493 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 -0.20 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 0.43 -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 -0.01 0.08 -0.08 15 16 0.00 0.05 -0.02 0.00 0.09 -0.06 -0.01 0.09 -0.04 16 8 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 17 8 0.00 -0.10 0.05 -0.01 -0.18 0.10 0.00 -0.15 0.09 18 1 0.10 -0.07 0.06 -0.11 0.07 0.01 0.02 -0.01 -0.03 19 1 0.03 0.00 0.04 0.00 0.13 0.05 -0.05 -0.06 -0.09 31 32 33 A A A Frequencies -- 1118.4389 1145.9356 1195.4760 Red. masses -- 1.7416 1.1684 1.4588 Frc consts -- 1.2836 0.9040 1.2283 IR Inten -- 52.2270 3.5679 6.0509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.01 0.00 0.02 2 6 0.08 -0.03 0.01 0.06 0.01 -0.03 -0.03 0.01 -0.01 3 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.12 -0.04 4 6 0.05 -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 -0.08 0.05 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 0.06 10 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 11 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 12 1 0.73 0.29 0.21 -0.22 -0.21 0.10 -0.32 -0.31 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 16 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.01 17 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.12 -0.06 -0.12 19 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 34 35 36 A A A Frequencies -- 1198.5838 1225.3075 1258.0780 Red. masses -- 1.5023 2.2691 1.8265 Frc consts -- 1.2716 2.0073 1.7033 IR Inten -- 20.5350 13.9474 41.9103 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 -0.05 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 0.03 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 0.16 -0.12 0.03 0.54 0.01 -0.03 -0.02 9 1 0.61 -0.29 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 -0.02 -0.02 0.02 0.02 -0.02 -0.02 0.00 12 1 0.13 0.22 -0.16 -0.06 0.02 -0.01 -0.27 -0.47 0.34 13 1 -0.03 0.02 0.00 0.04 -0.13 -0.01 0.14 -0.61 0.00 14 1 -0.07 -0.07 0.01 0.13 0.12 -0.01 -0.17 -0.16 0.04 15 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.04 0.04 -0.01 -0.01 0.00 -0.01 0.01 0.00 17 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 18 1 -0.03 0.02 0.01 -0.10 0.05 0.05 -0.02 0.01 0.01 19 1 0.00 0.05 0.02 0.00 -0.02 -0.02 -0.02 -0.21 -0.13 37 38 39 A A A Frequencies -- 1311.4273 1312.6841 1330.4578 Red. masses -- 2.2502 2.4337 1.1566 Frc consts -- 2.2802 2.4708 1.2062 IR Inten -- 16.3837 0.3052 18.1840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.18 0.00 0.01 -0.02 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 -0.01 0.00 -0.06 -0.20 -0.08 0.04 0.02 -0.01 4 6 -0.03 0.00 0.02 -0.18 0.03 0.14 -0.04 -0.03 0.01 5 6 0.01 -0.13 0.02 0.09 0.04 -0.08 0.03 0.03 -0.02 6 6 -0.02 0.20 -0.07 0.00 -0.04 0.01 0.00 -0.01 0.01 7 1 0.04 0.02 -0.01 0.24 0.17 -0.06 -0.38 -0.29 0.08 8 1 0.22 -0.13 -0.58 -0.05 0.05 0.21 -0.01 0.00 0.00 9 1 0.04 -0.01 -0.03 0.13 0.15 -0.02 0.06 0.04 -0.02 10 6 0.00 0.00 0.00 0.01 0.03 0.02 0.04 0.00 -0.03 11 6 0.01 -0.01 -0.01 0.02 -0.01 -0.02 -0.02 -0.04 -0.01 12 1 0.10 0.03 -0.07 0.16 0.07 -0.04 -0.05 -0.07 0.04 13 1 0.18 -0.60 -0.12 0.04 -0.10 0.00 0.01 -0.03 0.00 14 1 0.09 0.07 -0.03 0.14 0.11 -0.03 0.39 0.27 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.02 -0.04 0.37 -0.26 -0.41 -0.28 0.23 0.33 19 1 0.00 0.16 0.10 -0.03 0.42 0.26 -0.05 0.43 0.28 40 41 42 A A A Frequencies -- 1350.8442 1736.9290 1790.8405 Red. masses -- 1.4497 8.5751 9.7413 Frc consts -- 1.5586 15.2424 18.4069 IR Inten -- 40.1800 6.4263 6.4737 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 0.04 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.21 -0.20 -0.27 0.00 0.00 0.00 0.08 0.11 0.01 19 1 -0.05 0.32 0.22 0.00 -0.01 0.00 -0.23 -0.07 0.12 43 44 45 A A A Frequencies -- 1803.4158 2705.5905 2720.3365 Red. masses -- 9.9228 1.0676 1.0705 Frc consts -- 19.0141 4.6044 4.6676 IR Inten -- 0.5014 55.4777 39.2695 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 0.02 -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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.16 -0.22 -0.02 -0.04 -0.04 0.00 -0.02 -0.03 0.00 19 1 -0.10 -0.03 0.05 0.00 0.00 0.00 0.16 0.07 -0.07 46 47 48 A A A Frequencies -- 2723.7138 2729.3981 2757.8288 Red. masses -- 1.0943 1.0933 1.0723 Frc consts -- 4.7833 4.7988 4.8050 IR Inten -- 79.2420 76.1855 100.5085 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 -0.06 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.47 0.54 0.01 -0.08 -0.09 0.00 0.00 0.00 0.00 19 1 -0.10 -0.04 0.05 -0.60 -0.25 0.27 -0.02 -0.01 0.01 49 50 51 A A A Frequencies -- 2773.0023 2781.0463 2789.7353 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9017 4.8095 4.8370 IR Inten -- 157.4839 169.4676 124.2265 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 -0.17 -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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.06 0.00 -0.37 -0.48 -0.04 0.19 0.24 0.02 19 1 0.03 0.01 -0.02 0.25 0.09 -0.12 0.52 0.18 -0.25 ------------------- - 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.888731610.900681862.00388 X 0.99513 0.07515 -0.06383 Y -0.07183 0.99602 0.05282 Z 0.06755 -0.04798 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06513 0.05377 0.04652 Rotational constants (GHZ): 1.35706 1.12033 0.96925 Zero-point vibrational energy 353112.7 (Joules/Mol) 84.39595 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.20 159.98 255.43 325.79 422.01 (Kelvin) 435.61 497.02 523.32 564.67 640.90 677.17 736.98 808.62 884.20 889.54 906.93 1004.23 1080.95 1181.69 1205.11 1243.77 1340.99 1365.11 1391.11 1481.38 1490.49 1499.21 1526.35 1545.22 1570.95 1609.18 1648.74 1720.02 1724.49 1762.94 1810.09 1886.85 1888.66 1914.23 1943.56 2499.05 2576.62 2594.71 3892.74 3913.95 3918.81 3926.99 3967.90 3989.73 4001.30 4013.80 Zero-point correction= 0.134494 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099665 Sum of electronic and zero-point Energies= 0.102135 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067306 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.446 Vibration 1 0.596 1.975 4.603 Vibration 2 0.607 1.940 3.248 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 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 0.143629D-45 -45.842757 -105.556849 Total V=0 0.104673D+17 16.019833 36.887028 Vib (Bot) 0.234666D-59 -59.629550 -137.302112 Vib (Bot) 1 0.370644D+01 0.568957 1.310072 Vib (Bot) 2 0.184147D+01 0.265166 0.610567 Vib (Bot) 3 0.113229D+01 0.053957 0.124241 Vib (Bot) 4 0.871160D+00 -0.059902 -0.137930 Vib (Bot) 5 0.650797D+00 -0.186555 -0.429558 Vib (Bot) 6 0.627155D+00 -0.202625 -0.466561 Vib (Bot) 7 0.535665D+00 -0.271107 -0.624246 Vib (Bot) 8 0.502667D+00 -0.298719 -0.687827 Vib (Bot) 9 0.456639D+00 -0.340427 -0.783862 Vib (Bot) 10 0.386392D+00 -0.412972 -0.950904 Vib (Bot) 11 0.358185D+00 -0.445892 -1.026705 Vib (Bot) 12 0.317364D+00 -0.498442 -1.147706 Vib (Bot) 13 0.275999D+00 -0.559092 -1.287358 Vib (Bot) 14 0.239331D+00 -0.621001 -1.429907 Vib (Bot) 15 0.236969D+00 -0.625308 -1.439824 Vib (V=0) 0.171017D+03 2.233040 5.141764 Vib (V=0) 1 0.424002D+01 0.627367 1.444567 Vib (V=0) 2 0.240815D+01 0.381683 0.878858 Vib (V=0) 3 0.173777D+01 0.239993 0.552603 Vib (V=0) 4 0.150445D+01 0.177378 0.408427 Vib (V=0) 5 0.132069D+01 0.120802 0.278156 Vib (V=0) 6 0.130207D+01 0.114636 0.263959 Vib (V=0) 7 0.123276D+01 0.090878 0.209255 Vib (V=0) 8 0.120900D+01 0.082425 0.189790 Vib (V=0) 9 0.117714D+01 0.070828 0.163088 Vib (V=0) 10 0.113190D+01 0.053808 0.123898 Vib (V=0) 11 0.111506D+01 0.047298 0.108907 Vib (V=0) 12 0.109222D+01 0.038309 0.088209 Vib (V=0) 13 0.107112D+01 0.029837 0.068703 Vib (V=0) 14 0.105433D+01 0.022976 0.052903 Vib (V=0) 15 0.105331D+01 0.022557 0.051940 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714955D+06 5.854279 13.479975 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004550 0.000006501 0.000001326 2 6 0.000020054 0.000005797 0.000031993 3 6 0.000017585 0.000003096 -0.000020441 4 6 -0.000020432 0.000011869 0.000033937 5 6 0.000025855 0.000015904 -0.000042605 6 6 -0.000001150 -0.000026196 0.000021296 7 1 0.000000608 -0.000000844 0.000006851 8 1 0.000002934 -0.000000819 0.000003277 9 1 -0.000006852 -0.000016760 -0.000010637 10 6 -0.000021152 0.000005315 -0.000006527 11 6 0.000003285 -0.000014152 -0.000009155 12 1 -0.000010989 0.000012117 0.000007893 13 1 0.000002299 -0.000000607 -0.000009784 14 1 0.000000742 -0.000000999 -0.000002391 15 16 0.000011991 -0.000031705 -0.000006801 16 8 -0.000026872 0.000045226 -0.000012330 17 8 -0.000001087 -0.000011220 0.000006248 18 1 0.000003965 -0.000000817 0.000008000 19 1 0.000003766 -0.000001706 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045226 RMS 0.000015665 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032003 RMS 0.000007577 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 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02894 Eigenvalues --- 0.03558 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05621 0.05751 0.08012 0.08482 0.08547 Eigenvalues --- 0.08720 0.09495 0.09668 0.09932 0.10450 Eigenvalues --- 0.10644 0.10689 0.13702 0.14378 0.15112 Eigenvalues --- 0.15566 0.16561 0.20015 0.25079 0.25912 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28592 0.30253 0.32568 0.34550 Eigenvalues --- 0.36376 0.43390 0.48692 0.64545 0.77294 Eigenvalues --- 0.78140 Angle between quadratic step and forces= 64.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025413 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86189 0.00000 0.00000 -0.00001 -0.00001 2.86189 R2 2.53725 -0.00001 0.00000 -0.00001 -0.00001 2.53725 R3 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R4 2.88507 0.00000 0.00000 -0.00003 -0.00003 2.88504 R5 2.09452 0.00002 0.00000 0.00006 0.00006 2.09459 R6 2.72882 0.00002 0.00000 0.00009 0.00009 2.72892 R7 2.80495 0.00000 0.00000 0.00006 0.00006 2.80502 R8 2.51965 -0.00002 0.00000 -0.00003 -0.00003 2.51962 R9 2.85340 -0.00002 0.00000 -0.00011 -0.00011 2.85330 R10 2.52337 -0.00001 0.00000 -0.00002 -0.00002 2.52336 R11 2.82100 0.00002 0.00000 0.00009 0.00009 2.82109 R12 2.08712 0.00002 0.00000 0.00007 0.00007 2.08719 R13 3.55119 0.00000 0.00000 -0.00003 -0.00003 3.55116 R14 2.04671 -0.00001 0.00000 -0.00005 -0.00005 2.04666 R15 2.04290 0.00000 0.00000 -0.00001 -0.00001 2.04289 R16 2.04474 0.00000 0.00000 0.00001 0.00001 2.04475 R17 2.04071 0.00000 0.00000 -0.00001 -0.00001 2.04070 R18 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R19 3.21673 -0.00003 0.00000 -0.00017 -0.00017 3.21656 R20 2.75127 -0.00001 0.00000 -0.00002 -0.00002 2.75125 A1 2.00664 0.00000 0.00000 0.00005 0.00005 2.00670 A2 2.07738 0.00000 0.00000 -0.00001 -0.00001 2.07737 A3 2.19884 0.00000 0.00000 -0.00004 -0.00004 2.19880 A4 1.89807 0.00000 0.00000 0.00002 0.00002 1.89809 A5 2.00222 0.00000 0.00000 -0.00006 -0.00006 2.00216 A6 1.86375 0.00000 0.00000 0.00014 0.00014 1.86389 A7 1.99526 0.00001 0.00000 0.00015 0.00015 1.99541 A8 1.89146 0.00000 0.00000 -0.00014 -0.00014 1.89132 A9 1.80345 0.00000 0.00000 -0.00014 -0.00014 1.80332 A10 1.96111 0.00000 0.00000 -0.00005 -0.00005 1.96106 A11 2.13020 0.00001 0.00000 0.00005 0.00005 2.13025 A12 2.19187 -0.00001 0.00000 0.00000 0.00000 2.19187 A13 1.96102 0.00000 0.00000 0.00002 0.00002 1.96104 A14 2.18243 -0.00002 0.00000 -0.00017 -0.00017 2.18226 A15 2.13968 0.00002 0.00000 0.00015 0.00015 2.13983 A16 1.92263 0.00000 0.00000 -0.00005 -0.00005 1.92258 A17 1.97244 0.00000 0.00000 0.00002 0.00002 1.97246 A18 1.81513 0.00001 0.00000 0.00028 0.00028 1.81540 A19 1.98932 0.00000 0.00000 0.00002 0.00002 1.98935 A20 1.82967 -0.00001 0.00000 -0.00017 -0.00017 1.82951 A21 1.92107 0.00000 0.00000 -0.00010 -0.00010 1.92098 A22 2.02647 0.00000 0.00000 -0.00009 -0.00009 2.02638 A23 2.18549 0.00000 0.00000 0.00004 0.00004 2.18553 A24 2.07120 0.00000 0.00000 0.00005 0.00005 2.07125 A25 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A26 2.15356 0.00000 0.00000 -0.00002 -0.00002 2.15355 A27 1.97302 0.00000 0.00000 0.00002 0.00002 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 1.69165 0.00001 0.00000 0.00006 0.00006 1.69172 A32 1.86861 -0.00001 0.00000 0.00000 0.00000 1.86861 A33 1.94246 0.00000 0.00000 -0.00004 -0.00004 1.94242 A34 2.03448 0.00000 0.00000 -0.00002 -0.00002 2.03446 D1 0.92826 0.00000 0.00000 -0.00004 -0.00004 0.92822 D2 -3.09603 0.00001 0.00000 0.00014 0.00014 -3.09590 D3 -1.10938 0.00000 0.00000 0.00003 0.00003 -1.10935 D4 -2.23893 0.00000 0.00000 0.00011 0.00011 -2.23882 D5 0.01996 0.00000 0.00000 0.00029 0.00029 0.02025 D6 2.00661 0.00000 0.00000 0.00019 0.00019 2.00680 D7 -0.03640 0.00000 0.00000 0.00010 0.00010 -0.03630 D8 3.11204 0.00000 0.00000 0.00005 0.00005 3.11209 D9 3.13286 0.00000 0.00000 -0.00007 -0.00007 3.13279 D10 -0.00189 0.00000 0.00000 -0.00012 -0.00012 -0.00201 D11 -0.87998 0.00000 0.00000 0.00008 0.00008 -0.87990 D12 2.26467 0.00000 0.00000 0.00006 0.00006 2.26472 D13 3.14048 0.00000 0.00000 0.00001 0.00001 3.14049 D14 0.00194 0.00000 0.00000 -0.00001 -0.00001 0.00193 D15 1.13985 0.00000 0.00000 0.00018 0.00018 1.14004 D16 -1.99869 0.00000 0.00000 0.00016 0.00016 -1.99852 D17 1.04338 0.00000 0.00000 -0.00058 -0.00058 1.04280 D18 -0.99865 0.00000 0.00000 -0.00061 -0.00061 -0.99926 D19 -3.12177 -0.00001 0.00000 -0.00065 -0.00065 -3.12242 D20 0.00240 0.00000 0.00000 -0.00013 -0.00013 0.00227 D21 -3.12774 0.00000 0.00000 -0.00023 -0.00023 -3.12797 D22 3.14081 0.00000 0.00000 -0.00011 -0.00011 3.14070 D23 0.01067 0.00000 0.00000 -0.00021 -0.00021 0.01046 D24 0.00816 0.00000 0.00000 -0.00008 -0.00008 0.00808 D25 3.13617 0.00001 0.00000 0.00017 0.00017 3.13635 D26 -3.12996 -0.00001 0.00000 -0.00010 -0.00010 -3.13007 D27 -0.00195 0.00001 0.00000 0.00015 0.00015 -0.00180 D28 0.87264 0.00000 0.00000 0.00017 0.00017 0.87282 D29 3.12022 0.00000 0.00000 0.00018 0.00018 3.12040 D30 -1.07993 0.00001 0.00000 0.00025 0.00025 -1.07968 D31 -2.28008 0.00000 0.00000 0.00027 0.00027 -2.27981 D32 -0.03250 0.00000 0.00000 0.00027 0.00027 -0.03223 D33 2.05054 0.00000 0.00000 0.00034 0.00034 2.05088 D34 3.13180 0.00000 0.00000 -0.00003 -0.00003 3.13177 D35 0.00923 0.00000 0.00000 -0.00006 -0.00006 0.00917 D36 0.00278 0.00000 0.00000 -0.00014 -0.00014 0.00265 D37 -3.11979 0.00000 0.00000 -0.00017 -0.00017 -3.11996 D38 -0.88525 0.00000 0.00000 -0.00014 -0.00014 -0.88539 D39 2.24997 0.00000 0.00000 -0.00010 -0.00010 2.24987 D40 -3.12360 0.00000 0.00000 -0.00015 -0.00015 -3.12375 D41 0.01162 0.00000 0.00000 -0.00011 -0.00011 0.01152 D42 1.05788 0.00000 0.00000 0.00007 0.00007 1.05795 D43 -2.09008 0.00000 0.00000 0.00011 0.00011 -2.08997 D44 1.08153 0.00000 0.00000 -0.00051 -0.00051 1.08102 D45 -0.92267 0.00000 0.00000 -0.00050 -0.00050 -0.92316 D46 -0.93756 -0.00001 0.00000 -0.00051 -0.00051 -0.93807 D47 -2.94176 0.00000 0.00000 -0.00049 -0.00049 -2.94225 D48 -3.08397 0.00000 0.00000 -0.00038 -0.00038 -3.08435 D49 1.19501 0.00000 0.00000 -0.00036 -0.00036 1.19465 D50 -0.06289 0.00001 0.00000 0.00071 0.00071 -0.06218 D51 1.88110 0.00001 0.00000 0.00073 0.00073 1.88183 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001685 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-3.646144D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,16) 1.444 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4843 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.51 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4928 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1045 -DE/DX = 0.0 ! ! R13 R(5,15) 1.8792 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0831 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0811 -DE/DX = 0.0 ! ! R16 R(10,18) 1.082 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0799 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0807 -DE/DX = 0.0 ! ! R19 R(15,16) 1.7022 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.9723 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0253 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.984 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.7512 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.7185 -DE/DX = 0.0 ! ! A6 A(1,2,16) 106.7849 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.3203 -DE/DX = 0.0 ! ! A8 A(3,2,16) 108.3728 -DE/DX = 0.0 ! ! A9 A(9,2,16) 103.3303 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3632 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.0517 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.5849 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3581 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.044 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5945 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.1584 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.0122 -DE/DX = 0.0 ! ! A18 A(4,5,15) 103.9992 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.9799 -DE/DX = 0.0 ! ! A20 A(6,5,15) 104.8325 -DE/DX = 0.0 ! ! A21 A(12,5,15) 110.0695 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1082 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2196 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.6711 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.5601 -DE/DX = 0.0 ! ! A26 A(3,10,18) 123.3901 -DE/DX = 0.0 ! ! A27 A(7,10,18) 113.0459 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.608 -DE/DX = 0.0 ! ! A29 A(4,11,19) 123.4205 -DE/DX = 0.0 ! ! A30 A(14,11,19) 112.9637 -DE/DX = 0.0 ! ! A31 A(5,15,16) 96.9246 -DE/DX = 0.0 ! ! A32 A(5,15,17) 107.0637 -DE/DX = 0.0 ! ! A33 A(16,15,17) 111.295 -DE/DX = 0.0 ! ! A34 A(2,16,15) 116.5671 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 53.1856 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -177.3895 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -63.5629 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -128.2811 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 1.1437 -DE/DX = 0.0 ! ! D6 D(8,1,2,16) 114.9703 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.0854 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 178.3065 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 179.4996 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.1085 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.419 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 129.7559 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 179.936 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 0.1109 -DE/DX = 0.0 ! ! D15 D(16,2,3,4) 65.3088 -DE/DX = 0.0 ! ! D16 D(16,2,3,10) -114.5162 -DE/DX = 0.0 ! ! D17 D(1,2,16,15) 59.7811 -DE/DX = 0.0 ! ! D18 D(3,2,16,15) -57.2181 -DE/DX = 0.0 ! ! D19 D(9,2,16,15) -178.8642 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.1373 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -179.2066 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 179.955 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 0.6111 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 0.4674 -DE/DX = 0.0 ! ! D25 D(2,3,10,18) 179.6896 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.3337 -DE/DX = 0.0 ! ! D27 D(4,3,10,18) -0.1115 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 49.9989 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 178.7755 -DE/DX = 0.0 ! ! D30 D(3,4,5,15) -61.8753 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -130.6387 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) -1.8621 -DE/DX = 0.0 ! ! D33 D(11,4,5,15) 117.4871 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) 179.4392 -DE/DX = 0.0 ! ! D35 D(3,4,11,19) 0.5288 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) 0.1594 -DE/DX = 0.0 ! ! D37 D(5,4,11,19) -178.751 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -50.7212 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) 128.9139 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) -178.9692 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) 0.6659 -DE/DX = 0.0 ! ! D42 D(15,5,6,1) 60.6121 -DE/DX = 0.0 ! ! D43 D(15,5,6,13) -119.7528 -DE/DX = 0.0 ! ! D44 D(4,5,15,16) 61.9673 -DE/DX = 0.0 ! ! D45 D(4,5,15,17) -52.8649 -DE/DX = 0.0 ! ! D46 D(6,5,15,16) -53.7181 -DE/DX = 0.0 ! ! D47 D(6,5,15,17) -168.5504 -DE/DX = 0.0 ! ! D48 D(12,5,15,16) -176.6987 -DE/DX = 0.0 ! ! D49 D(12,5,15,17) 68.469 -DE/DX = 0.0 ! ! D50 D(5,15,16,2) -3.6033 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 15:34:07 2017.