Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6940. 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 19-Jan-2017 ****************************************** %chk=H:\Desktop\labs\year_3\Comp_TS\chele_prod.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 0.74316 -0.70967 -0.10552 C 0.74316 0.70963 -0.1058 C 1.94602 1.40901 -0.17567 C 3.15285 0.69783 -0.24307 C 3.15285 -0.69793 -0.2428 C 1.94602 -1.40908 -0.17511 C -0.60048 -1.3489 -0.0161 C -0.60048 1.3489 -0.01663 H 1.95141 2.49742 -0.17591 H 4.09498 1.24242 -0.295 H 4.09498 -1.24254 -0.29451 H 1.95141 -2.49749 -0.17492 H -0.81714 -1.96973 -0.91035 H -0.81714 1.96937 -0.91113 S -1.74742 0.00003 0.16296 O -2.66788 -0.00019 -0.95307 O -2.2802 0.0003 1.50758 H -0.65729 -2.06478 0.83009 H -0.65729 2.06511 0.82927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 estimate D2E/DX2 ! ! R2 R(1,6) 1.3932 estimate D2E/DX2 ! ! R3 R(1,7) 1.4906 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,8) 1.4906 estimate D2E/DX2 ! ! R6 R(3,4) 1.4024 estimate D2E/DX2 ! ! R7 R(3,9) 1.0884 estimate D2E/DX2 ! ! R8 R(4,5) 1.3958 estimate D2E/DX2 ! ! R9 R(4,10) 1.0894 estimate D2E/DX2 ! ! R10 R(5,6) 1.4024 estimate D2E/DX2 ! ! R11 R(5,11) 1.0894 estimate D2E/DX2 ! ! R12 R(6,12) 1.0884 estimate D2E/DX2 ! ! R13 R(7,13) 1.11 estimate D2E/DX2 ! ! R14 R(7,15) 1.7797 estimate D2E/DX2 ! ! R15 R(7,18) 1.1098 estimate D2E/DX2 ! ! R16 R(8,14) 1.11 estimate D2E/DX2 ! ! R17 R(8,15) 1.7797 estimate D2E/DX2 ! ! R18 R(8,19) 1.1098 estimate D2E/DX2 ! ! R19 R(15,16) 1.4466 estimate D2E/DX2 ! ! R20 R(15,17) 1.4463 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1338 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.3945 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.4697 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1338 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.3945 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.4697 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3952 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.4171 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.1876 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4709 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.5364 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.9926 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4709 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9927 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.5364 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.3952 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.4171 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.1876 estimate D2E/DX2 ! ! A19 A(1,7,13) 111.5596 estimate D2E/DX2 ! ! A20 A(1,7,15) 105.1835 estimate D2E/DX2 ! ! A21 A(1,7,18) 111.6226 estimate D2E/DX2 ! ! A22 A(13,7,15) 112.2847 estimate D2E/DX2 ! ! A23 A(13,7,18) 104.0928 estimate D2E/DX2 ! ! A24 A(15,7,18) 112.2849 estimate D2E/DX2 ! ! A25 A(2,8,14) 111.5595 estimate D2E/DX2 ! ! A26 A(2,8,15) 105.1835 estimate D2E/DX2 ! ! A27 A(2,8,19) 111.6226 estimate D2E/DX2 ! ! A28 A(14,8,15) 112.2847 estimate D2E/DX2 ! ! A29 A(14,8,19) 104.0929 estimate D2E/DX2 ! ! A30 A(15,8,19) 112.285 estimate D2E/DX2 ! ! A31 A(7,15,8) 98.5686 estimate D2E/DX2 ! ! A32 A(7,15,16) 109.4099 estimate D2E/DX2 ! ! A33 A(7,15,17) 109.3346 estimate D2E/DX2 ! ! A34 A(8,15,16) 109.4099 estimate D2E/DX2 ! ! A35 A(8,15,17) 109.3345 estimate D2E/DX2 ! ! A36 A(16,15,17) 118.8708 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.5155 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.5154 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1129 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9825 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.3562 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.5134 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 118.552 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -3.434 estimate D2E/DX2 ! ! D11 D(2,1,7,18) -125.4561 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -61.9563 estimate D2E/DX2 ! ! D13 D(6,1,7,15) 176.0577 estimate D2E/DX2 ! ! D14 D(6,1,7,18) 54.0357 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -0.1128 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.9825 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.3562 estimate D2E/DX2 ! ! D18 D(8,2,3,9) -0.5135 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -118.5519 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 3.434 estimate D2E/DX2 ! ! D21 D(1,2,8,19) 125.4561 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 61.9564 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -176.0576 estimate D2E/DX2 ! ! D24 D(3,2,8,19) -54.0356 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.1132 estimate D2E/DX2 ! ! D26 D(2,3,4,10) -179.832 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9832 estimate D2E/DX2 ! ! D28 D(9,3,4,10) 0.038 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D30 D(3,4,5,11) -179.945 estimate D2E/DX2 ! ! D31 D(10,4,5,6) 179.945 estimate D2E/DX2 ! ! D32 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.1133 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -179.9831 estimate D2E/DX2 ! ! D35 D(11,5,6,1) 179.8319 estimate D2E/DX2 ! ! D36 D(11,5,6,12) -0.0379 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 4.7584 estimate D2E/DX2 ! ! D38 D(1,7,15,16) 118.9267 estimate D2E/DX2 ! ! D39 D(1,7,15,17) -109.302 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -116.756 estimate D2E/DX2 ! ! D41 D(13,7,15,16) -2.5877 estimate D2E/DX2 ! ! D42 D(13,7,15,17) 129.1836 estimate D2E/DX2 ! ! D43 D(18,7,15,8) 126.35 estimate D2E/DX2 ! ! D44 D(18,7,15,16) -119.4818 estimate D2E/DX2 ! ! D45 D(18,7,15,17) 12.2895 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -4.7584 estimate D2E/DX2 ! ! D47 D(2,8,15,16) -118.9267 estimate D2E/DX2 ! ! D48 D(2,8,15,17) 109.3021 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 116.7559 estimate D2E/DX2 ! ! D50 D(14,8,15,16) 2.5876 estimate D2E/DX2 ! ! D51 D(14,8,15,17) -129.1836 estimate D2E/DX2 ! ! D52 D(19,8,15,7) -126.3499 estimate D2E/DX2 ! ! D53 D(19,8,15,16) 119.4818 estimate D2E/DX2 ! ! D54 D(19,8,15,17) -12.2895 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 0.743159 -0.709667 -0.105522 2 6 0 0.743159 0.709625 -0.105802 3 6 0 1.946024 1.409008 -0.175667 4 6 0 3.152852 0.697832 -0.243073 5 6 0 3.152852 -0.697929 -0.242798 6 6 0 1.946023 -1.409078 -0.175112 7 6 0 -0.600478 -1.348904 -0.016101 8 6 0 -0.600478 1.348898 -0.016633 9 1 0 1.951413 2.497417 -0.175907 10 1 0 4.094980 1.242420 -0.295004 11 1 0 4.094980 -1.242538 -0.294514 12 1 0 1.951412 -2.497487 -0.174922 13 1 0 -0.817138 -1.969729 -0.910354 14 1 0 -0.817137 1.969369 -0.911132 15 16 0 -1.747424 0.000032 0.162962 16 8 0 -2.667877 -0.000188 -0.953067 17 8 0 -2.280200 0.000298 1.507580 18 1 0 -0.657290 -2.064784 0.830085 19 1 0 -0.657289 2.065112 0.829270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419292 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794028 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395761 0.000000 6 C 1.393162 2.437332 2.818086 2.429017 1.402409 7 C 1.490631 2.459868 3.757155 4.281137 3.816104 8 C 2.459868 1.490631 2.552171 3.816104 4.281137 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399172 2.158704 1.089439 2.157611 11 H 3.399172 3.883459 3.415089 2.157611 1.089440 12 H 2.158933 3.427859 3.906499 3.414406 2.164827 13 H 2.161027 3.203243 4.426137 4.829282 4.221839 14 H 3.203243 2.161026 2.913756 4.221839 4.829282 15 S 2.603605 2.603605 3.967548 4.966336 4.966336 16 O 3.585646 3.585646 4.886539 5.905270 5.905270 17 O 3.499550 3.499549 4.762222 5.750599 5.750600 18 H 2.161703 3.245687 4.456008 4.827100 4.187667 19 H 3.245688 2.161703 2.866637 4.187666 4.827101 6 7 8 9 10 6 C 0.000000 7 C 2.552170 0.000000 8 C 3.757155 2.697802 0.000000 9 H 3.906499 4.618644 2.802965 0.000000 10 H 3.415089 5.370295 4.704907 2.486781 0.000000 11 H 2.158705 4.704907 5.370296 4.312332 2.484958 12 H 1.088422 2.802964 4.618644 4.994904 4.312332 13 H 2.913755 1.109979 3.443685 5.306570 5.901310 14 H 4.426136 3.443684 1.109979 2.912775 5.003695 15 S 3.967548 1.779656 1.779657 4.475842 5.990571 16 O 4.886538 2.640280 2.640280 5.308470 6.907486 17 O 4.762222 2.638828 2.638828 5.193869 6.740556 18 H 2.866637 1.109839 3.517582 5.350797 5.898092 19 H 4.456009 3.517582 1.109839 2.828886 4.952260 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003696 2.912775 0.000000 14 H 5.901310 5.306569 3.939098 0.000000 15 S 5.990572 4.475841 2.428456 2.428456 0.000000 16 O 6.907486 5.308469 2.702989 2.702989 1.446636 17 O 6.740557 5.193870 3.444991 3.444991 1.446322 18 H 4.952260 2.828886 1.750347 4.396792 2.428355 19 H 5.898093 5.350797 4.396793 1.750348 2.428357 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 3.388901 2.712453 0.000000 19 H 3.388902 2.712453 4.129896 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 0.697941 -0.709646 -0.041033 2 6 0 0.697941 0.709646 -0.041034 3 6 0 1.902413 1.409043 -0.009520 4 6 0 3.110651 0.697880 0.024499 5 6 0 3.110651 -0.697881 0.024499 6 6 0 1.902413 -1.409043 -0.009520 7 6 0 -0.648448 -1.348901 -0.064868 8 6 0 -0.648449 1.348901 -0.064868 9 1 0 1.907785 2.497452 -0.009093 10 1 0 4.053804 1.242479 0.051961 11 1 0 4.053804 -1.242479 0.051962 12 1 0 1.907785 -2.497452 -0.009092 13 1 0 -0.789250 -1.969550 -0.974276 14 1 0 -0.789250 1.969548 -0.974278 15 16 0 -1.806402 0.000000 0.017529 16 8 0 -2.629901 -0.000001 -1.171843 17 8 0 -2.450193 0.000001 1.312666 18 1 0 -0.776095 -2.064947 0.773420 19 1 0 -0.776095 2.064949 0.773419 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268008 0.6764079 0.6005505 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 340.9839711284 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) = -0.101544554887 A.U. after 19 cycles NFock= 18 Conv=0.98D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 Alpha occ. eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59837 -0.59741 -0.59363 -0.55614 Alpha occ. eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52423 -0.52183 Alpha occ. eigenvalues -- -0.48034 -0.47601 -0.45924 -0.43304 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 Alpha virt. eigenvalues -- -0.00753 -0.00744 0.02406 0.07694 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12238 0.13345 0.13886 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16286 0.16478 0.16966 0.17223 Alpha virt. eigenvalues -- 0.17730 0.18795 0.19789 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32217 0.32726 Alpha virt. eigenvalues -- 0.32956 0.34530 0.36200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957102 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957102 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169531 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169531 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 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 C 4.796857 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.796857 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842482 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848856 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848856 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842482 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772911 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772911 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555894 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.925012 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.922950 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.773123 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.773123 Mulliken charges: 1 1 C 0.042898 2 C 0.042898 3 C -0.169531 4 C -0.137210 5 C -0.137210 6 C -0.169531 7 C -0.796857 8 C -0.796857 9 H 0.157518 10 H 0.151144 11 H 0.151144 12 H 0.157518 13 H 0.227089 14 H 0.227089 15 S 2.444106 16 O -0.925012 17 O -0.922950 18 H 0.226877 19 H 0.226877 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042898 2 C 0.042898 3 C -0.012014 4 C 0.013934 5 C 0.013934 6 C -0.012014 7 C -0.342891 8 C -0.342891 15 S 2.444106 16 O -0.925012 17 O -0.922950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5603 Y= 0.0000 Z= -0.3738 Tot= 5.5729 N-N= 3.409839711284D+02 E-N=-6.098107467735D+02 KE=-3.445684479709D+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 0.000020620 -0.000011732 0.000079079 2 6 0.000020994 0.000012081 0.000079228 3 6 0.000004727 -0.000018481 -0.000021753 4 6 -0.000016432 0.000008693 -0.000128564 5 6 -0.000016873 -0.000009087 -0.000128547 6 6 0.000005756 0.000018516 -0.000021633 7 6 0.000006934 -0.000010228 0.000167531 8 6 0.000007277 0.000009893 0.000167244 9 1 0.000000418 -0.000001655 -0.000001862 10 1 -0.000011829 -0.000003180 -0.000017559 11 1 -0.000012002 0.000003264 -0.000017572 12 1 0.000000401 0.000001658 -0.000001921 13 1 0.000006109 0.000006272 0.000042721 14 1 0.000006033 -0.000006230 0.000042826 15 16 -0.000052155 0.000000353 0.000025397 16 8 0.000255108 -0.000000053 -0.000101489 17 8 -0.000231578 -0.000000111 -0.000165171 18 1 0.000003297 0.000027358 0.000000996 19 1 0.000003196 -0.000027333 0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255108 RMS 0.000069001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243226 RMS 0.000079198 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 --- 0.00703 0.01195 0.01426 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03178 0.04775 0.05814 0.05989 0.06476 Eigenvalues --- 0.08094 0.08567 0.08606 0.09184 0.09351 Eigenvalues --- 0.10596 0.13482 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23230 0.24039 Eigenvalues --- 0.24646 0.27370 0.27455 0.32130 0.32602 Eigenvalues --- 0.32602 0.32617 0.32617 0.33069 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38719 0.41783 Eigenvalues --- 0.44102 0.45681 0.46113 0.46654 0.97458 Eigenvalues --- 0.97601 RFO step: Lambda=-4.24595975D-05 EMin= 7.03105325D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01032156 RMS(Int)= 0.00005691 Iteration 2 RMS(Cart)= 0.00007327 RMS(Int)= 0.00000647 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68207 0.00000 0.00000 -0.00002 -0.00001 2.68206 R2 2.63269 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R3 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R4 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R5 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R6 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R7 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R8 2.63761 0.00000 0.00000 -0.00002 -0.00002 2.63758 R9 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R10 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R11 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R12 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R13 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R14 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36303 R15 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R16 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R17 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36303 R18 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R19 2.73375 -0.00008 0.00000 -0.00009 -0.00009 2.73366 R20 2.73315 -0.00007 0.00000 -0.00007 -0.00007 2.73308 A1 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A2 2.01401 -0.00001 0.00000 0.00013 0.00011 2.01412 A3 2.17241 0.00001 0.00000 -0.00007 -0.00006 2.17234 A4 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A5 2.01401 -0.00001 0.00000 0.00013 0.00011 2.01412 A6 2.17241 0.00001 0.00000 -0.00007 -0.00006 2.17234 A7 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A8 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A9 2.09767 0.00000 0.00000 -0.00002 -0.00002 2.09765 A10 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A11 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A12 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A13 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A14 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A15 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A16 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A17 2.10168 0.00000 0.00000 -0.00001 -0.00001 2.10166 A18 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A19 1.94708 -0.00012 0.00000 -0.00210 -0.00209 1.94499 A20 1.83580 0.00003 0.00000 0.00051 0.00048 1.83628 A21 1.94818 0.00010 0.00000 0.00188 0.00189 1.95007 A22 1.95974 -0.00007 0.00000 -0.00187 -0.00187 1.95787 A23 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A24 1.95974 0.00005 0.00000 0.00163 0.00164 1.96138 A25 1.94708 -0.00012 0.00000 -0.00210 -0.00209 1.94499 A26 1.83580 0.00003 0.00000 0.00051 0.00048 1.83628 A27 1.94818 0.00010 0.00000 0.00188 0.00189 1.95007 A28 1.95974 -0.00007 0.00000 -0.00187 -0.00187 1.95787 A29 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A30 1.95974 0.00005 0.00000 0.00163 0.00164 1.96138 A31 1.72035 -0.00002 0.00000 0.00031 0.00027 1.72062 A32 1.90956 -0.00006 0.00000 -0.00108 -0.00107 1.90849 A33 1.90825 0.00008 0.00000 0.00102 0.00103 1.90927 A34 1.90956 -0.00006 0.00000 -0.00108 -0.00107 1.90849 A35 1.90825 0.00008 0.00000 0.00102 0.00103 1.90927 A36 2.07469 -0.00001 0.00000 -0.00011 -0.00011 2.07458 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13314 -0.00010 0.00000 -0.00506 -0.00506 -3.13819 D3 3.13314 0.00010 0.00000 0.00506 0.00506 3.13819 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00197 -0.00007 0.00000 -0.00296 -0.00296 -0.00099 D6 3.14129 0.00003 0.00000 0.00148 0.00148 -3.14042 D7 -3.13036 -0.00018 0.00000 -0.00850 -0.00850 -3.13886 D8 0.00896 -0.00008 0.00000 -0.00406 -0.00406 0.00490 D9 2.06912 -0.00003 0.00000 0.00669 0.00669 2.07581 D10 -0.05994 0.00010 0.00000 0.00984 0.00984 -0.05010 D11 -2.18962 -0.00004 0.00000 0.00646 0.00646 -2.18316 D12 -1.08134 0.00007 0.00000 0.01200 0.01199 -1.06935 D13 3.07279 0.00021 0.00000 0.01514 0.01514 3.08793 D14 0.94310 0.00007 0.00000 0.01176 0.01176 0.95486 D15 -0.00197 0.00007 0.00000 0.00296 0.00296 0.00099 D16 -3.14129 -0.00003 0.00000 -0.00148 -0.00148 3.14042 D17 3.13036 0.00018 0.00000 0.00850 0.00850 3.13886 D18 -0.00896 0.00008 0.00000 0.00406 0.00406 -0.00490 D19 -2.06912 0.00003 0.00000 -0.00669 -0.00669 -2.07581 D20 0.05993 -0.00010 0.00000 -0.00983 -0.00984 0.05010 D21 2.18962 0.00004 0.00000 -0.00646 -0.00646 2.18316 D22 1.08134 -0.00007 0.00000 -0.01200 -0.01199 1.06935 D23 -3.07279 -0.00021 0.00000 -0.01514 -0.01514 -3.08793 D24 -0.94310 -0.00007 0.00000 -0.01176 -0.01176 -0.95486 D25 0.00198 -0.00007 0.00000 -0.00297 -0.00297 -0.00099 D26 -3.13866 -0.00006 0.00000 -0.00299 -0.00299 3.14153 D27 3.14130 0.00003 0.00000 0.00146 0.00146 -3.14043 D28 0.00066 0.00003 0.00000 0.00144 0.00144 0.00210 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14063 0.00000 0.00000 -0.00002 -0.00002 -3.14066 D31 3.14063 0.00000 0.00000 0.00002 0.00002 3.14066 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00198 0.00007 0.00000 0.00297 0.00297 0.00099 D34 -3.14130 -0.00003 0.00000 -0.00146 -0.00146 3.14043 D35 3.13866 0.00006 0.00000 0.00299 0.00299 -3.14153 D36 -0.00066 -0.00003 0.00000 -0.00144 -0.00144 -0.00210 D37 0.08305 -0.00014 0.00000 -0.01363 -0.01363 0.06942 D38 2.07566 -0.00024 0.00000 -0.01504 -0.01504 2.06062 D39 -1.90768 -0.00024 0.00000 -0.01523 -0.01522 -1.92290 D40 -2.03778 0.00003 0.00000 -0.01033 -0.01033 -2.04811 D41 -0.04516 -0.00007 0.00000 -0.01174 -0.01174 -0.05690 D42 2.25468 -0.00007 0.00000 -0.01193 -0.01192 2.24276 D43 2.20522 0.00003 0.00000 -0.01007 -0.01007 2.19515 D44 -2.08535 -0.00007 0.00000 -0.01148 -0.01148 -2.09683 D45 0.21449 -0.00007 0.00000 -0.01167 -0.01166 0.20283 D46 -0.08305 0.00014 0.00000 0.01363 0.01363 -0.06942 D47 -2.07566 0.00024 0.00000 0.01504 0.01504 -2.06062 D48 1.90768 0.00024 0.00000 0.01523 0.01522 1.92290 D49 2.03777 -0.00003 0.00000 0.01033 0.01033 2.04811 D50 0.04516 0.00007 0.00000 0.01174 0.01174 0.05690 D51 -2.25468 0.00007 0.00000 0.01193 0.01192 -2.24276 D52 -2.20522 -0.00003 0.00000 0.01007 0.01007 -2.19515 D53 2.08535 0.00007 0.00000 0.01148 0.01148 2.09683 D54 -0.21449 0.00007 0.00000 0.01166 0.01166 -0.20283 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.044214 0.001800 NO RMS Displacement 0.010321 0.001200 NO Predicted change in Energy=-2.133906D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743915 -0.709662 -0.096678 2 6 0 0.743916 0.709624 -0.096957 3 6 0 1.946410 1.408976 -0.172925 4 6 0 3.152635 0.697825 -0.250062 5 6 0 3.152635 -0.697925 -0.249787 6 6 0 1.946410 -1.409045 -0.172369 7 6 0 -0.599648 -1.349044 -0.007237 8 6 0 -0.599647 1.349041 -0.007770 9 1 0 1.951719 2.497382 -0.174580 10 1 0 4.094287 1.242423 -0.309611 11 1 0 4.094287 -1.242547 -0.309121 12 1 0 1.951719 -2.497451 -0.173595 13 1 0 -0.811359 -1.974765 -0.899181 14 1 0 -0.811359 1.974410 -0.899961 15 16 0 -1.748890 0.000031 0.155081 16 8 0 -2.651041 -0.000192 -0.975735 17 8 0 -2.303597 0.000294 1.490761 18 1 0 -0.660425 -2.060437 0.842414 19 1 0 -0.660425 2.060769 0.841601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419286 0.000000 3 C 2.437301 1.393147 0.000000 4 C 2.794007 2.413610 1.402379 0.000000 5 C 2.413610 2.794008 2.428975 1.395749 0.000000 6 C 1.393147 2.437301 2.818021 2.428974 1.402379 7 C 1.490628 2.459944 3.757198 4.281152 3.816073 8 C 2.459944 1.490628 2.552112 3.816073 4.281152 9 H 3.427826 2.158910 1.088420 2.164787 3.414358 10 H 3.883422 3.399130 2.158656 1.089423 2.157600 11 H 3.399130 3.883423 3.415040 2.157600 1.089423 12 H 2.158911 3.427826 3.906431 3.414357 2.164787 13 H 2.159486 3.204432 4.425206 4.824661 4.214889 14 H 3.204432 2.159485 2.907505 4.214889 4.824660 15 S 2.604059 2.604059 3.968369 4.967495 4.967495 16 O 3.577963 3.577963 4.875123 5.890373 5.890373 17 O 3.508751 3.508751 4.776484 5.769531 5.769531 18 H 2.163021 3.244661 4.456830 4.831247 4.193897 19 H 3.244661 2.163020 2.872226 4.193897 4.831247 6 7 8 9 10 6 C 0.000000 7 C 2.552112 0.000000 8 C 3.757198 2.698085 0.000000 9 H 3.906431 4.618708 2.802852 0.000000 10 H 3.415040 5.370303 4.704837 2.486715 0.000000 11 H 2.158656 4.704837 5.370303 4.312281 2.484971 12 H 1.088420 2.802853 4.618709 4.994833 4.312280 13 H 2.907505 1.109916 3.447771 5.306576 5.896038 14 H 4.425206 3.447771 1.109916 2.904182 4.994965 15 S 3.968370 1.779637 1.779637 4.476599 5.991844 16 O 4.875123 2.639243 2.639244 5.297653 6.891101 17 O 4.776484 2.639727 2.639727 5.207352 6.761446 18 H 2.872227 1.109811 3.514406 5.350821 5.902825 19 H 4.456830 3.514406 1.109811 2.836644 4.960067 11 12 13 14 15 11 H 0.000000 12 H 2.486715 0.000000 13 H 4.994965 2.904183 0.000000 14 H 5.896038 5.306576 3.949176 0.000000 15 S 5.991844 4.476600 2.426984 2.426984 0.000000 16 O 6.891101 5.297653 2.699857 2.699857 1.446590 17 O 6.761446 5.207353 3.440851 3.440851 1.446285 18 H 4.960067 2.836644 1.750221 4.397572 2.429549 19 H 5.902825 5.350821 4.397572 1.750221 2.429549 16 17 18 19 16 O 0.000000 17 O 2.490847 0.000000 18 H 3.393055 2.714218 0.000000 19 H 3.393056 2.714218 4.121206 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 0.698250 -0.709643 -0.029737 2 6 0 0.698250 0.709643 -0.029737 3 6 0 1.902886 1.409011 -0.005322 4 6 0 3.111360 0.697875 0.017960 5 6 0 3.111360 -0.697875 0.017960 6 6 0 1.902886 -1.409011 -0.005322 7 6 0 -0.648086 -1.349043 -0.052442 8 6 0 -0.648086 1.349043 -0.052443 9 1 0 1.908296 2.497417 -0.006316 10 1 0 4.054693 1.242485 0.037017 11 1 0 4.054693 -1.242485 0.037017 12 1 0 1.908297 -2.497417 -0.006316 13 1 0 -0.784894 -1.974588 -0.959023 14 1 0 -0.784894 1.974588 -0.959024 15 16 0 -1.806867 0.000000 0.014025 16 8 0 -2.611874 0.000000 -1.187885 17 8 0 -2.470709 0.000000 1.298959 18 1 0 -0.779286 -2.060603 0.789074 19 1 0 -0.779286 2.060603 0.789073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272446 0.6761602 0.6003155 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 340.9721442457 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: "H:\Desktop\labs\year_3\Comp_TS\chele_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001004 0.000000 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101578158093 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9971 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 -0.000014744 0.000007157 0.000132541 2 6 -0.000014651 -0.000007173 0.000132535 3 6 -0.000018808 0.000007538 -0.000284163 4 6 0.000011383 0.000008433 0.000040837 5 6 0.000011338 -0.000008373 0.000040843 6 6 -0.000018827 -0.000007640 -0.000284171 7 6 0.000012365 0.000030500 0.000073195 8 6 0.000012316 -0.000030618 0.000073115 9 1 0.000005066 0.000003150 0.000095494 10 1 -0.000001210 -0.000000239 -0.000010870 11 1 -0.000001191 0.000000255 -0.000010869 12 1 0.000005007 -0.000003119 0.000095504 13 1 -0.000059717 -0.000173854 -0.000016028 14 1 -0.000059733 0.000173888 -0.000016077 15 16 0.000013027 0.000000062 0.000201441 16 8 0.000126184 -0.000000010 -0.000136721 17 8 -0.000126389 -0.000000026 -0.000143569 18 1 0.000059303 0.000172954 0.000008422 19 1 0.000059279 -0.000172885 0.000008539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284171 RMS 0.000091785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122292 RMS 0.000046129 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.36D-05 DEPred=-2.13D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.72D-02 DXNew= 5.0454D-01 2.0163D-01 Trust test= 1.57D+00 RLast= 6.72D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00211 0.01195 0.01442 0.01624 0.02077 Eigenvalues --- 0.02100 0.02104 0.02120 0.02135 0.02483 Eigenvalues --- 0.03177 0.05609 0.05814 0.05989 0.06457 Eigenvalues --- 0.08098 0.08571 0.08610 0.09187 0.09349 Eigenvalues --- 0.10591 0.13487 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23237 0.24046 Eigenvalues --- 0.24651 0.27375 0.27456 0.32135 0.32602 Eigenvalues --- 0.32608 0.32617 0.32989 0.33103 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38721 0.41783 Eigenvalues --- 0.44107 0.45685 0.46113 0.46663 0.97506 Eigenvalues --- 0.97598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.46542124D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39816 -1.39816 Iteration 1 RMS(Cart)= 0.02396279 RMS(Int)= 0.00030528 Iteration 2 RMS(Cart)= 0.00037785 RMS(Int)= 0.00005872 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68206 -0.00001 -0.00002 -0.00007 -0.00007 2.68199 R2 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R3 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R4 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R5 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R6 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R7 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R8 2.63758 0.00001 -0.00003 0.00006 0.00005 2.63763 R9 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R10 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R11 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R12 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R13 2.09744 0.00012 -0.00017 0.00096 0.00080 2.09823 R14 3.36303 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R15 2.09724 -0.00011 -0.00007 -0.00076 -0.00084 2.09640 R16 2.09744 0.00012 -0.00017 0.00096 0.00080 2.09823 R17 3.36303 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R18 2.09724 -0.00011 -0.00007 -0.00076 -0.00084 2.09640 R19 2.73366 0.00003 -0.00012 0.00012 0.00000 2.73365 R20 2.73308 -0.00008 -0.00010 -0.00017 -0.00027 2.73282 A1 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A2 2.01412 0.00000 0.00015 0.00020 0.00020 2.01432 A3 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A4 2.09671 0.00000 -0.00002 0.00000 -0.00001 2.09670 A5 2.01412 0.00000 0.00015 0.00020 0.00019 2.01432 A6 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A7 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A8 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A9 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A10 2.10260 0.00000 -0.00001 -0.00003 -0.00004 2.10257 A11 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A12 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A13 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A14 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A15 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A16 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A17 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A18 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A19 1.94499 -0.00002 -0.00292 0.00075 -0.00210 1.94289 A20 1.83628 0.00001 0.00067 0.00042 0.00085 1.83713 A21 1.95007 0.00001 0.00264 -0.00100 0.00171 1.95178 A22 1.95787 0.00000 -0.00261 0.00050 -0.00205 1.95582 A23 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A24 1.96138 -0.00001 0.00229 -0.00072 0.00163 1.96301 A25 1.94499 -0.00002 -0.00292 0.00075 -0.00210 1.94289 A26 1.83628 0.00001 0.00067 0.00042 0.00085 1.83713 A27 1.95007 0.00001 0.00264 -0.00100 0.00171 1.95178 A28 1.95787 0.00000 -0.00261 0.00050 -0.00205 1.95582 A29 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A30 1.96138 -0.00001 0.00229 -0.00072 0.00163 1.96301 A31 1.72062 0.00000 0.00038 0.00045 0.00051 1.72113 A32 1.90849 -0.00003 -0.00150 -0.00060 -0.00201 1.90648 A33 1.90927 0.00003 0.00143 0.00037 0.00188 1.91116 A34 1.90849 -0.00003 -0.00150 -0.00060 -0.00202 1.90648 A35 1.90927 0.00003 0.00144 0.00037 0.00189 1.91116 A36 2.07458 0.00000 -0.00015 0.00006 -0.00014 2.07444 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13819 -0.00002 -0.00707 0.00077 -0.00630 3.13869 D3 3.13819 0.00002 0.00707 -0.00077 0.00630 -3.13869 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00099 0.00002 -0.00414 0.00360 -0.00055 -0.00154 D6 -3.14042 -0.00004 0.00207 -0.00506 -0.00299 3.13978 D7 -3.13886 -0.00001 -0.01189 0.00444 -0.00745 3.13688 D8 0.00490 -0.00006 -0.00567 -0.00422 -0.00989 -0.00499 D9 2.07581 0.00004 0.00935 0.01392 0.02325 2.09906 D10 -0.05010 0.00004 0.01375 0.01262 0.02638 -0.02372 D11 -2.18316 0.00004 0.00903 0.01380 0.02286 -2.16031 D12 -1.06935 0.00007 0.01677 0.01312 0.02986 -1.03949 D13 3.08793 0.00007 0.02117 0.01182 0.03299 3.12092 D14 0.95486 0.00007 0.01644 0.01300 0.02947 0.98433 D15 0.00099 -0.00002 0.00414 -0.00360 0.00054 0.00154 D16 3.14042 0.00004 -0.00207 0.00506 0.00299 -3.13978 D17 3.13886 0.00001 0.01189 -0.00444 0.00745 -3.13688 D18 -0.00490 0.00006 0.00568 0.00422 0.00989 0.00499 D19 -2.07581 -0.00004 -0.00935 -0.01392 -0.02325 -2.09906 D20 0.05010 -0.00004 -0.01375 -0.01262 -0.02638 0.02372 D21 2.18316 -0.00004 -0.00903 -0.01380 -0.02286 2.16031 D22 1.06935 -0.00007 -0.01677 -0.01312 -0.02986 1.03949 D23 -3.08793 -0.00007 -0.02117 -0.01182 -0.03299 -3.12092 D24 -0.95486 -0.00007 -0.01645 -0.01300 -0.02947 -0.98433 D25 -0.00099 0.00002 -0.00415 0.00361 -0.00055 -0.00154 D26 3.14153 0.00002 -0.00419 0.00360 -0.00058 3.14095 D27 -3.14043 -0.00004 0.00204 -0.00503 -0.00299 3.13977 D28 0.00210 -0.00004 0.00201 -0.00503 -0.00302 -0.00092 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14066 0.00000 -0.00003 0.00000 -0.00004 -3.14069 D31 3.14066 0.00000 0.00003 0.00000 0.00004 3.14069 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00099 -0.00002 0.00416 -0.00361 0.00055 0.00154 D34 3.14043 0.00004 -0.00204 0.00503 0.00298 -3.13978 D35 -3.14153 -0.00002 0.00419 -0.00361 0.00058 -3.14095 D36 -0.00210 0.00004 -0.00201 0.00503 0.00302 0.00092 D37 0.06942 -0.00006 -0.01906 -0.01749 -0.03655 0.03286 D38 2.06062 -0.00010 -0.02103 -0.01814 -0.03920 2.02142 D39 -1.92290 -0.00009 -0.02129 -0.01823 -0.03949 -1.96239 D40 -2.04811 -0.00005 -0.01444 -0.01896 -0.03338 -2.08149 D41 -0.05690 -0.00009 -0.01641 -0.01961 -0.03603 -0.09293 D42 2.24276 -0.00008 -0.01667 -0.01970 -0.03632 2.20644 D43 2.19515 -0.00005 -0.01408 -0.01885 -0.03295 2.16220 D44 -2.09683 -0.00009 -0.01605 -0.01950 -0.03560 -2.13243 D45 0.20283 -0.00008 -0.01631 -0.01959 -0.03589 0.16694 D46 -0.06942 0.00006 0.01906 0.01749 0.03655 -0.03286 D47 -2.06062 0.00010 0.02103 0.01814 0.03920 -2.02142 D48 1.92290 0.00009 0.02128 0.01823 0.03949 1.96239 D49 2.04811 0.00005 0.01445 0.01896 0.03338 2.08149 D50 0.05690 0.00009 0.01642 0.01961 0.03603 0.09293 D51 -2.24276 0.00008 0.01667 0.01970 0.03632 -2.20644 D52 -2.19515 0.00005 0.01408 0.01885 0.03295 -2.16220 D53 2.09683 0.00009 0.01605 0.01950 0.03560 2.13243 D54 -0.20283 0.00008 0.01631 0.01959 0.03589 -0.16694 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.098594 0.001800 NO RMS Displacement 0.023959 0.001200 NO Predicted change in Energy=-3.565814D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745035 -0.709642 -0.083730 2 6 0 0.745035 0.709608 -0.084010 3 6 0 1.946607 1.408947 -0.173664 4 6 0 3.151849 0.697834 -0.265193 5 6 0 3.151848 -0.697940 -0.264918 6 6 0 1.946607 -1.409016 -0.173107 7 6 0 -0.597863 -1.349252 0.012523 8 6 0 -0.597862 1.349256 0.011990 9 1 0 1.952084 2.497361 -0.172580 10 1 0 4.092690 1.242453 -0.336008 11 1 0 4.092689 -1.242587 -0.335517 12 1 0 1.952083 -2.497430 -0.171594 13 1 0 -0.802186 -1.993565 -0.868364 14 1 0 -0.802186 1.993223 -0.869150 15 16 0 -1.751548 0.000027 0.135662 16 8 0 -2.611035 -0.000202 -1.027909 17 8 0 -2.355651 0.000286 1.449584 18 1 0 -0.663326 -2.043236 0.875540 19 1 0 -0.663326 2.043581 0.874734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419251 0.000000 3 C 2.437269 1.393157 0.000000 4 C 2.794042 2.413653 1.402379 0.000000 5 C 2.413653 2.794042 2.428972 1.395774 0.000000 6 C 1.393157 2.437269 2.817963 2.428972 1.402379 7 C 1.490550 2.460000 3.757213 4.281124 3.815955 8 C 2.459999 1.490550 2.551931 3.815955 4.281124 9 H 3.427788 2.158905 1.088429 2.164789 3.414368 10 H 3.883441 3.399150 2.158645 1.089406 2.157629 11 H 3.399149 3.883440 3.415040 2.157628 1.089406 12 H 2.158905 3.427788 3.906381 3.414369 2.164789 13 H 2.158240 3.211892 4.428945 4.820979 4.204424 14 H 3.211892 2.158240 2.894985 4.204424 4.820979 15 S 2.604743 2.604743 3.969519 4.968995 4.968995 16 O 3.557805 3.557805 4.846394 5.854897 5.854897 17 O 3.531190 3.531190 4.809228 5.810300 5.810300 18 H 2.163828 3.237649 4.453105 4.834284 4.203097 19 H 3.237649 2.163828 2.883339 4.203097 4.834283 6 7 8 9 10 6 C 0.000000 7 C 2.551932 0.000000 8 C 3.757213 2.698508 0.000000 9 H 3.906381 4.618758 2.802576 0.000000 10 H 3.415040 5.370260 4.704656 2.486704 0.000000 11 H 2.158644 4.704656 5.370259 4.312302 2.485040 12 H 1.088429 2.802576 4.618757 4.994791 4.312303 13 H 2.894985 1.110337 3.462835 5.313994 5.891946 14 H 4.428946 3.462835 1.110337 2.885371 4.980733 15 S 3.969519 1.779524 1.779524 4.477563 5.993430 16 O 4.846394 2.637289 2.637289 5.271760 6.852944 17 O 4.809228 2.641253 2.641253 5.236733 6.805322 18 H 2.883339 1.109369 3.501287 5.343776 5.906207 19 H 4.453105 3.501286 1.109369 2.853620 4.972664 11 12 13 14 15 11 H 0.000000 12 H 2.486704 0.000000 13 H 4.980732 2.885370 0.000000 14 H 5.891946 5.313994 3.986788 0.000000 15 S 5.993430 4.477564 2.425647 2.425647 0.000000 16 O 6.852943 5.271761 2.696458 2.696457 1.446587 17 O 6.805322 5.236733 3.429516 3.429515 1.446144 18 H 4.972663 2.853620 1.750129 4.399571 2.430344 19 H 5.906207 5.343776 4.399570 1.750128 2.430342 16 17 18 19 16 O 0.000000 17 O 2.490621 0.000000 18 H 3.404508 2.714677 0.000000 19 H 3.404507 2.714676 4.086816 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 0.698685 -0.709625 -0.009083 2 6 0 0.698685 0.709625 -0.009083 3 6 0 1.903556 1.408981 -0.000503 4 6 0 3.112261 0.697887 0.006229 5 6 0 3.112261 -0.697887 0.006229 6 6 0 1.903557 -1.408981 -0.000503 7 6 0 -0.647581 -1.349254 -0.022577 8 6 0 -0.647580 1.349254 -0.022576 9 1 0 1.908909 2.497396 0.001238 10 1 0 4.055735 1.242520 0.012333 11 1 0 4.055735 -1.242520 0.012333 12 1 0 1.908909 -2.497396 0.001237 13 1 0 -0.779518 -1.993394 -0.917297 14 1 0 -0.779519 1.993394 -0.917296 15 16 0 -1.807482 0.000000 0.006519 16 8 0 -2.569412 0.000000 -1.223147 17 8 0 -2.516524 0.000000 1.266912 18 1 0 -0.783058 -2.043409 0.832113 19 1 0 -0.783059 2.043408 0.832114 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277518 0.6758372 0.6000043 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 340.9569771116 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: "H:\Desktop\labs\year_3\Comp_TS\chele_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002259 0.000000 Ang= -0.26 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) = -0.101622559029 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9971 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 -0.000018941 0.000041862 0.000035418 2 6 -0.000019204 -0.000042009 0.000035314 3 6 0.000023750 0.000012155 0.000031157 4 6 -0.000004643 -0.000007035 0.000081436 5 6 -0.000004350 0.000007289 0.000081419 6 6 0.000023087 -0.000012168 0.000031062 7 6 -0.000025418 0.000005839 -0.000299245 8 6 -0.000025676 -0.000005714 -0.000299034 9 1 -0.000002972 -0.000000291 -0.000040540 10 1 0.000004380 0.000000492 -0.000018116 11 1 0.000004531 -0.000000590 -0.000018110 12 1 -0.000002942 0.000000272 -0.000040492 13 1 -0.000091766 -0.000215881 0.000084350 14 1 -0.000091686 0.000215905 0.000084205 15 16 0.000063352 -0.000000255 0.000000015 16 8 -0.000105939 -0.000000002 -0.000084763 17 8 0.000067519 0.000000063 0.000030097 18 1 0.000103411 0.000168902 0.000152895 19 1 0.000103508 -0.000168835 0.000152930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299245 RMS 0.000092258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166026 RMS 0.000064999 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.44D-05 DEPred=-3.57D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.4757D-01 Trust test= 1.25D+00 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00135 0.01194 0.01490 0.01624 0.02080 Eigenvalues --- 0.02100 0.02104 0.02135 0.02164 0.02481 Eigenvalues --- 0.03175 0.05812 0.05988 0.06304 0.07008 Eigenvalues --- 0.08105 0.08577 0.08617 0.09194 0.09345 Eigenvalues --- 0.10831 0.13495 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23263 0.24058 Eigenvalues --- 0.24653 0.27384 0.27462 0.32143 0.32602 Eigenvalues --- 0.32617 0.32626 0.32992 0.33103 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38724 0.41783 Eigenvalues --- 0.44108 0.45686 0.46113 0.46665 0.97561 Eigenvalues --- 0.97595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.08800860D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47582 -0.79877 0.32295 Iteration 1 RMS(Cart)= 0.01275814 RMS(Int)= 0.00008531 Iteration 2 RMS(Cart)= 0.00010315 RMS(Int)= 0.00002589 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68199 0.00000 -0.00003 0.00000 -0.00003 2.68197 R2 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R3 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R4 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R5 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R6 2.65011 -0.00001 0.00002 -0.00007 -0.00005 2.65007 R7 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R8 2.63763 -0.00001 0.00003 -0.00006 -0.00002 2.63761 R9 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05867 R10 2.65011 0.00000 0.00002 -0.00007 -0.00005 2.65006 R11 2.05868 0.00001 0.00000 0.00000 0.00000 2.05867 R12 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R13 2.09823 0.00008 0.00042 -0.00003 0.00039 2.09862 R14 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R15 2.09640 0.00001 -0.00038 0.00023 -0.00015 2.09625 R16 2.09823 0.00008 0.00042 -0.00003 0.00039 2.09862 R17 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R18 2.09640 0.00001 -0.00038 0.00023 -0.00015 2.09625 R19 2.73365 0.00013 0.00003 0.00011 0.00013 2.73379 R20 2.73282 0.00000 -0.00010 0.00001 -0.00009 2.73272 A1 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A2 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A3 2.17216 -0.00001 -0.00007 -0.00008 -0.00009 2.17208 A4 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A5 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A6 2.17216 -0.00001 -0.00007 -0.00008 -0.00009 2.17208 A7 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A8 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A9 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A10 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A11 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A12 2.09432 0.00000 0.00001 -0.00002 -0.00001 2.09431 A13 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A14 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A15 2.08629 0.00000 0.00001 0.00001 0.00001 2.08630 A16 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A17 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A18 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A19 1.94289 0.00014 -0.00033 0.00183 0.00154 1.94443 A20 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A21 1.95178 -0.00012 0.00021 -0.00181 -0.00157 1.95021 A22 1.95582 0.00007 -0.00037 0.00119 0.00084 1.95667 A23 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A24 1.96301 -0.00005 0.00025 -0.00118 -0.00091 1.96210 A25 1.94289 0.00014 -0.00032 0.00183 0.00154 1.94443 A26 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A27 1.95178 -0.00012 0.00021 -0.00181 -0.00157 1.95021 A28 1.95582 0.00007 -0.00037 0.00119 0.00084 1.95667 A29 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A30 1.96301 -0.00005 0.00025 -0.00118 -0.00090 1.96210 A31 1.72113 0.00003 0.00016 0.00025 0.00027 1.72140 A32 1.90648 0.00006 -0.00061 0.00090 0.00032 1.90680 A33 1.91116 -0.00009 0.00057 -0.00106 -0.00046 1.91070 A34 1.90648 0.00006 -0.00061 0.00090 0.00032 1.90680 A35 1.91116 -0.00009 0.00057 -0.00106 -0.00046 1.91070 A36 2.07444 0.00002 -0.00003 0.00009 0.00004 2.07447 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13869 0.00007 -0.00137 0.00202 0.00065 3.13934 D3 -3.13869 -0.00007 0.00137 -0.00202 -0.00065 -3.13934 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00154 0.00001 0.00070 -0.00207 -0.00137 -0.00291 D6 3.13978 0.00000 -0.00190 0.00237 0.00047 3.14025 D7 3.13688 0.00009 -0.00080 0.00014 -0.00066 3.13622 D8 -0.00499 0.00008 -0.00340 0.00458 0.00118 -0.00381 D9 2.09906 0.00012 0.00890 0.00785 0.01674 2.11581 D10 -0.02372 -0.00002 0.00937 0.00543 0.01480 -0.00892 D11 -2.16031 0.00013 0.00879 0.00796 0.01676 -2.14354 D12 -1.03949 0.00005 0.01034 0.00573 0.01606 -1.02343 D13 3.12092 -0.00009 0.01081 0.00331 0.01412 3.13503 D14 0.98433 0.00006 0.01022 0.00584 0.01608 1.00041 D15 0.00154 -0.00001 -0.00070 0.00207 0.00137 0.00291 D16 -3.13978 0.00000 0.00190 -0.00237 -0.00047 -3.14025 D17 -3.13688 -0.00009 0.00080 -0.00014 0.00066 -3.13622 D18 0.00499 -0.00008 0.00340 -0.00458 -0.00118 0.00381 D19 -2.09906 -0.00012 -0.00890 -0.00785 -0.01674 -2.11581 D20 0.02372 0.00002 -0.00937 -0.00543 -0.01480 0.00892 D21 2.16031 -0.00013 -0.00879 -0.00796 -0.01676 2.14354 D22 1.03949 -0.00005 -0.01034 -0.00573 -0.01606 1.02343 D23 -3.12092 0.00009 -0.01081 -0.00331 -0.01412 -3.13503 D24 -0.98433 -0.00006 -0.01022 -0.00584 -0.01608 -1.00041 D25 -0.00154 0.00001 0.00070 -0.00208 -0.00138 -0.00292 D26 3.14095 0.00000 0.00069 -0.00304 -0.00235 3.13860 D27 3.13977 0.00000 -0.00189 0.00235 0.00046 3.14024 D28 -0.00092 -0.00001 -0.00190 0.00139 -0.00051 -0.00143 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14069 -0.00002 -0.00001 -0.00097 -0.00098 3.14151 D31 3.14069 0.00002 0.00001 0.00097 0.00098 -3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00154 -0.00001 -0.00070 0.00208 0.00138 0.00292 D34 -3.13978 0.00000 0.00189 -0.00235 -0.00046 -3.14024 D35 -3.14095 0.00000 -0.00069 0.00304 0.00235 -3.13860 D36 0.00092 0.00001 0.00190 -0.00139 0.00051 0.00143 D37 0.03286 0.00003 -0.01299 -0.00752 -0.02051 0.01236 D38 2.02142 0.00013 -0.01379 -0.00611 -0.01992 2.00150 D39 -1.96239 0.00014 -0.01387 -0.00612 -0.01998 -1.98237 D40 -2.08149 -0.00016 -0.01255 -0.01038 -0.02291 -2.10440 D41 -0.09293 -0.00005 -0.01335 -0.00897 -0.02233 -0.11526 D42 2.20644 -0.00004 -0.01343 -0.00898 -0.02238 2.18406 D43 2.16220 -0.00017 -0.01243 -0.01047 -0.02291 2.13929 D44 -2.13243 -0.00006 -0.01323 -0.00907 -0.02232 -2.15476 D45 0.16694 -0.00005 -0.01331 -0.00907 -0.02238 0.14456 D46 -0.03286 -0.00003 0.01299 0.00752 0.02051 -0.01236 D47 -2.02142 -0.00013 0.01379 0.00612 0.01992 -2.00150 D48 1.96239 -0.00014 0.01387 0.00612 0.01998 1.98237 D49 2.08149 0.00016 0.01255 0.01038 0.02291 2.10440 D50 0.09293 0.00005 0.01335 0.00897 0.02233 0.11526 D51 -2.20644 0.00004 0.01343 0.00897 0.02238 -2.18406 D52 -2.16220 0.00017 0.01243 0.01047 0.02291 -2.13929 D53 2.13243 0.00006 0.01323 0.00907 0.02232 2.15476 D54 -0.16694 0.00005 0.01331 0.00907 0.02238 -0.14456 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.050382 0.001800 NO RMS Displacement 0.012757 0.001200 NO Predicted change in Energy=-9.727310D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745306 -0.709635 -0.080283 2 6 0 0.745307 0.709602 -0.080563 3 6 0 1.946604 1.408931 -0.174219 4 6 0 3.151377 0.697828 -0.271432 5 6 0 3.151377 -0.697936 -0.271157 6 6 0 1.946604 -1.409001 -0.173663 7 6 0 -0.597132 -1.349385 0.021312 8 6 0 -0.597131 1.349393 0.020780 9 1 0 1.952062 2.497345 -0.173595 10 1 0 4.091803 1.242436 -0.347607 11 1 0 4.091802 -1.242575 -0.347116 12 1 0 1.952061 -2.497414 -0.172609 13 1 0 -0.799428 -2.007668 -0.849919 14 1 0 -0.799428 2.007333 -0.850711 15 16 0 -1.752638 0.000025 0.123740 16 8 0 -2.591927 -0.000208 -1.054570 17 8 0 -2.379293 0.000282 1.427002 18 1 0 -0.662891 -2.029923 0.894850 19 1 0 -0.662891 2.030275 0.894049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419237 0.000000 3 C 2.437265 1.393179 0.000000 4 C 2.794041 2.413658 1.402354 0.000000 5 C 2.413658 2.794041 2.428943 1.395764 0.000000 6 C 1.393179 2.437265 2.817932 2.428943 1.402354 7 C 1.490551 2.460071 3.757278 4.281134 3.815920 8 C 2.460071 1.490551 2.551893 3.815920 4.281133 9 H 3.427782 2.158920 1.088428 2.164762 3.414337 10 H 3.883437 3.399156 2.158625 1.089404 2.157612 11 H 3.399156 3.883436 3.415004 2.157612 1.089403 12 H 2.158920 3.427781 3.906350 3.414337 2.164762 13 H 2.159499 3.218955 4.435134 4.823196 4.202288 14 H 3.218955 2.159499 2.890746 4.202288 4.823196 15 S 2.604798 2.604798 3.969659 4.969151 4.969151 16 O 3.548190 3.548190 4.833110 5.838331 5.838331 17 O 3.541046 3.541046 4.823026 5.827483 5.827483 18 H 2.162652 3.231014 4.447257 4.832131 4.205045 19 H 3.231014 2.162653 2.887340 4.205045 4.832130 6 7 8 9 10 6 C 0.000000 7 C 2.551894 0.000000 8 C 3.757278 2.698779 0.000000 9 H 3.906350 4.618844 2.802492 0.000000 10 H 3.415004 5.370265 4.704599 2.486678 0.000000 11 H 2.158624 4.704599 5.370265 4.312261 2.485011 12 H 1.088428 2.802492 4.618843 4.994760 4.312262 13 H 2.890747 1.110542 3.474032 5.321960 5.894033 14 H 4.435134 3.474033 1.110542 2.875638 4.976175 15 S 3.969659 1.779493 1.779492 4.477703 5.993600 16 O 4.833111 2.637615 2.637614 5.259441 6.834925 17 O 4.823027 2.640769 2.640769 5.249559 6.824021 18 H 2.887340 1.109290 3.491146 5.336264 5.904164 19 H 4.447257 3.491146 1.109290 2.862865 4.976898 11 12 13 14 15 11 H 0.000000 12 H 2.486678 0.000000 13 H 4.976174 2.875638 0.000000 14 H 5.894034 5.321960 4.015000 0.000000 15 S 5.993600 4.477703 2.426407 2.426407 0.000000 16 O 6.834925 5.259442 2.699043 2.699043 1.446658 17 O 6.824020 5.249559 3.422309 3.422309 1.446094 18 H 4.976898 2.862865 1.750245 4.400574 2.429578 19 H 5.904163 5.336264 4.400574 1.750244 2.429577 16 17 18 19 16 O 0.000000 17 O 2.490665 0.000000 18 H 3.411915 2.711263 0.000000 19 H 3.411914 2.711263 4.060198 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 0.698726 -0.709619 -0.001249 2 6 0 0.698726 0.709619 -0.001249 3 6 0 1.903654 1.408966 0.001634 4 6 0 3.112354 0.697882 0.000972 5 6 0 3.112354 -0.697882 0.000972 6 6 0 1.903654 -1.408966 0.001634 7 6 0 -0.647528 -1.349390 -0.007498 8 6 0 -0.647527 1.349389 -0.007498 9 1 0 1.909027 2.497380 0.002907 10 1 0 4.055851 1.242505 0.000382 11 1 0 4.055850 -1.242505 0.000381 12 1 0 1.909027 -2.497380 0.002907 13 1 0 -0.779468 -2.007500 -0.892250 14 1 0 -0.779468 2.007500 -0.892249 15 16 0 -1.807546 0.000000 0.002428 16 8 0 -2.549882 0.000000 -1.239247 17 8 0 -2.536451 0.000000 1.251382 18 1 0 -0.782947 -2.030099 0.857845 19 1 0 -0.782947 2.030099 0.857846 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277335 0.6758070 0.5999651 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 340.9542197436 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: "H:\Desktop\labs\year_3\Comp_TS\chele_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000990 0.000000 Ang= 0.11 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) = -0.101637599702 A.U. after 13 cycles NFock= 12 Conv=0.19D-08 -V/T= 0.9971 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 -0.000017521 0.000039841 0.000089914 2 6 -0.000017761 -0.000039970 0.000089880 3 6 -0.000004432 0.000015346 -0.000115237 4 6 0.000005224 0.000005331 0.000068397 5 6 0.000005471 -0.000005141 0.000068387 6 6 -0.000004988 -0.000015411 -0.000115260 7 6 -0.000029457 -0.000020639 -0.000407443 8 6 -0.000029639 0.000020728 -0.000407258 9 1 -0.000002154 0.000000775 -0.000002144 10 1 0.000010643 0.000002484 0.000027136 11 1 0.000010719 -0.000002524 0.000027139 12 1 -0.000002124 -0.000000775 -0.000002123 13 1 -0.000019817 -0.000051775 0.000170814 14 1 -0.000019780 0.000051817 0.000170735 15 16 0.000036329 -0.000000201 -0.000249220 16 8 -0.000058904 0.000000015 0.000041862 17 8 0.000037544 0.000000065 0.000159307 18 1 0.000050298 0.000040300 0.000192571 19 1 0.000050351 -0.000040265 0.000192541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407443 RMS 0.000105557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127303 RMS 0.000056395 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.50D-05 DEPred=-9.73D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.4853D-01 3.2258D-01 Trust test= 1.55D+00 RLast= 1.08D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.01194 0.01472 0.01624 0.02100 Eigenvalues --- 0.02103 0.02104 0.02135 0.02140 0.02603 Eigenvalues --- 0.03175 0.05813 0.05873 0.05988 0.06568 Eigenvalues --- 0.08107 0.08578 0.08617 0.09197 0.09344 Eigenvalues --- 0.10650 0.13497 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23247 0.24061 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32602 Eigenvalues --- 0.32616 0.32617 0.33079 0.33604 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46664 0.97519 Eigenvalues --- 0.97793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.39691776D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77591 -0.68703 -0.69063 0.60174 Iteration 1 RMS(Cart)= 0.00749191 RMS(Int)= 0.00003563 Iteration 2 RMS(Cart)= 0.00004012 RMS(Int)= 0.00001147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68197 -0.00001 -0.00002 -0.00003 -0.00005 2.68192 R2 2.63273 0.00002 0.00005 -0.00001 0.00005 2.63277 R3 2.81673 -0.00001 -0.00001 0.00000 -0.00001 2.81673 R4 2.63273 0.00002 0.00005 -0.00001 0.00005 2.63277 R5 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R6 2.65007 0.00001 0.00000 -0.00001 -0.00001 2.65006 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63761 0.00001 0.00000 0.00003 0.00003 2.63764 R9 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R10 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R11 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09862 -0.00010 0.00044 -0.00100 -0.00055 2.09807 R14 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R15 2.09625 0.00012 -0.00016 0.00083 0.00067 2.09693 R16 2.09862 -0.00010 0.00044 -0.00100 -0.00055 2.09807 R17 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R18 2.09625 0.00012 -0.00016 0.00083 0.00067 2.09693 R19 2.73379 0.00000 0.00016 -0.00016 0.00000 2.73379 R20 2.73272 0.00013 -0.00005 0.00024 0.00018 2.73290 A1 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A2 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A3 2.17208 -0.00001 -0.00005 -0.00004 -0.00009 2.17199 A4 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A5 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A6 2.17208 -0.00001 -0.00005 -0.00004 -0.00009 2.17199 A7 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A8 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A9 2.09764 0.00000 0.00000 0.00001 0.00002 2.09765 A10 2.10257 0.00000 0.00000 -0.00001 0.00000 2.10257 A11 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A12 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A13 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A14 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A15 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A16 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A17 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A18 2.09764 0.00000 0.00000 0.00001 0.00002 2.09765 A19 1.94443 0.00010 0.00227 0.00020 0.00245 1.94688 A20 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A21 1.95021 -0.00008 -0.00220 -0.00022 -0.00244 1.94777 A22 1.95667 0.00005 0.00160 0.00028 0.00187 1.95853 A23 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A24 1.96210 -0.00004 -0.00154 -0.00026 -0.00182 1.96029 A25 1.94443 0.00010 0.00227 0.00020 0.00245 1.94688 A26 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A27 1.95021 -0.00008 -0.00220 -0.00022 -0.00244 1.94777 A28 1.95667 0.00005 0.00160 0.00028 0.00187 1.95853 A29 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A30 1.96210 -0.00004 -0.00154 -0.00026 -0.00182 1.96029 A31 1.72140 0.00002 0.00010 0.00003 0.00019 1.72159 A32 1.90680 0.00006 0.00072 0.00062 0.00132 1.90812 A33 1.91070 -0.00008 -0.00080 -0.00065 -0.00147 1.90923 A34 1.90680 0.00006 0.00072 0.00062 0.00132 1.90812 A35 1.91070 -0.00008 -0.00080 -0.00065 -0.00147 1.90923 A36 2.07447 0.00002 0.00008 0.00004 0.00013 2.07460 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13934 0.00005 0.00299 -0.00078 0.00221 3.14155 D3 -3.13934 -0.00005 -0.00299 0.00078 -0.00221 -3.14155 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00291 0.00005 0.00067 0.00144 0.00211 -0.00080 D6 3.14025 -0.00001 -0.00079 0.00100 0.00021 3.14046 D7 3.13622 0.00011 0.00394 0.00059 0.00453 3.14075 D8 -0.00381 0.00004 0.00248 0.00015 0.00263 -0.00118 D9 2.11581 0.00009 0.01103 0.00170 0.01274 2.12855 D10 -0.00892 -0.00002 0.00791 0.00127 0.00918 0.00026 D11 -2.14354 0.00010 0.01115 0.00173 0.01287 -2.13067 D12 -1.02343 0.00003 0.00790 0.00252 0.01042 -1.01301 D13 3.13503 -0.00007 0.00478 0.00208 0.00686 -3.14130 D14 1.00041 0.00004 0.00802 0.00254 0.01055 1.01096 D15 0.00291 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D16 -3.14025 0.00001 0.00079 -0.00100 -0.00021 -3.14046 D17 -3.13622 -0.00011 -0.00394 -0.00059 -0.00453 -3.14075 D18 0.00381 -0.00004 -0.00248 -0.00015 -0.00263 0.00118 D19 -2.11581 -0.00009 -0.01103 -0.00170 -0.01274 -2.12855 D20 0.00892 0.00002 -0.00791 -0.00127 -0.00918 -0.00026 D21 2.14354 -0.00010 -0.01115 -0.00173 -0.01287 2.13067 D22 1.02343 -0.00003 -0.00790 -0.00252 -0.01042 1.01301 D23 -3.13503 0.00007 -0.00478 -0.00208 -0.00686 3.14130 D24 -1.00041 -0.00004 -0.00802 -0.00254 -0.01055 -1.01096 D25 -0.00292 0.00005 0.00067 0.00145 0.00212 -0.00080 D26 3.13860 0.00006 -0.00008 0.00217 0.00210 3.14069 D27 3.14024 -0.00001 -0.00079 0.00101 0.00022 3.14046 D28 -0.00143 -0.00001 -0.00153 0.00173 0.00020 -0.00124 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 -0.00075 0.00073 -0.00002 3.14149 D31 -3.14151 0.00000 0.00075 -0.00073 0.00002 -3.14149 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00292 -0.00005 -0.00067 -0.00145 -0.00212 0.00080 D34 -3.14024 0.00001 0.00079 -0.00101 -0.00022 -3.14046 D35 -3.13860 -0.00006 0.00008 -0.00217 -0.00210 -3.14069 D36 0.00143 0.00001 0.00153 -0.00173 -0.00020 0.00124 D37 0.01236 0.00002 -0.01096 -0.00176 -0.01271 -0.00036 D38 2.00150 0.00012 -0.00989 -0.00086 -0.01074 1.99075 D39 -1.98237 0.00013 -0.00985 -0.00084 -0.01069 -1.99306 D40 -2.10440 -0.00011 -0.01453 -0.00214 -0.01667 -2.12107 D41 -0.11526 -0.00001 -0.01346 -0.00124 -0.01470 -0.12996 D42 2.18406 -0.00001 -0.01342 -0.00122 -0.01465 2.16941 D43 2.13929 -0.00012 -0.01464 -0.00220 -0.01684 2.12245 D44 -2.15476 -0.00002 -0.01357 -0.00130 -0.01487 -2.16962 D45 0.14456 -0.00002 -0.01353 -0.00128 -0.01481 0.12975 D46 -0.01236 -0.00002 0.01096 0.00176 0.01271 0.00036 D47 -2.00150 -0.00012 0.00989 0.00086 0.01074 -1.99075 D48 1.98237 -0.00013 0.00985 0.00084 0.01069 1.99306 D49 2.10440 0.00011 0.01453 0.00214 0.01667 2.12107 D50 0.11526 0.00001 0.01346 0.00124 0.01470 0.12996 D51 -2.18406 0.00001 0.01342 0.00122 0.01465 -2.16941 D52 -2.13929 0.00012 0.01464 0.00220 0.01684 -2.12245 D53 2.15476 0.00002 0.01357 0.00130 0.01487 2.16962 D54 -0.14456 0.00002 0.01354 0.00128 0.01481 -0.12975 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.026167 0.001800 NO RMS Displacement 0.007492 0.001200 NO Predicted change in Energy=-4.505861D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745153 -0.709621 -0.081509 2 6 0 0.745153 0.709588 -0.081789 3 6 0 1.946325 1.408930 -0.177306 4 6 0 3.151154 0.697836 -0.273813 5 6 0 3.151154 -0.697945 -0.273537 6 6 0 1.946325 -1.409001 -0.176750 7 6 0 -0.596832 -1.349496 0.025124 8 6 0 -0.596831 1.349505 0.024592 9 1 0 1.951744 2.497344 -0.176884 10 1 0 4.091642 1.242436 -0.349458 11 1 0 4.091642 -1.242576 -0.348967 12 1 0 1.951743 -2.497414 -0.175898 13 1 0 -0.799372 -2.018356 -0.837578 14 1 0 -0.799372 2.018026 -0.838374 15 16 0 -1.753168 0.000023 0.116189 16 8 0 -2.583545 -0.000210 -1.068417 17 8 0 -2.389509 0.000279 1.414856 18 1 0 -0.660932 -2.019549 0.907301 19 1 0 -0.660931 2.019907 0.906505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419209 0.000000 3 C 2.437263 1.393204 0.000000 4 C 2.794058 2.413681 1.402349 0.000000 5 C 2.413681 2.794058 2.428950 1.395781 0.000000 6 C 1.393204 2.437263 2.817931 2.428950 1.402349 7 C 1.490548 2.460118 3.757331 4.281160 3.815903 8 C 2.460118 1.490548 2.551850 3.815903 4.281160 9 H 3.427766 2.158929 1.088427 2.164766 3.414351 10 H 3.883467 3.399201 2.158644 1.089417 2.157628 11 H 3.399201 3.883467 3.415016 2.157628 1.089417 12 H 2.158929 3.427766 3.906348 3.414351 2.164766 13 H 2.161014 3.224663 4.440845 4.827234 4.203366 14 H 3.224663 2.161015 2.889093 4.203366 4.827234 15 S 2.604666 2.604666 3.969560 4.969046 4.969046 16 O 3.543653 3.543653 4.826953 5.831418 5.831419 17 O 3.545303 3.545303 4.828948 5.834136 5.834136 18 H 2.161188 3.225455 4.441692 4.828169 4.203929 19 H 3.225455 2.161188 2.888896 4.203929 4.828168 6 7 8 9 10 6 C 0.000000 7 C 2.551850 0.000000 8 C 3.757331 2.699001 0.000000 9 H 3.906348 4.618898 2.802385 0.000000 10 H 3.415016 5.370308 4.704590 2.486713 0.000000 11 H 2.158644 4.704590 5.370308 4.312282 2.485012 12 H 1.088427 2.802384 4.618898 4.994758 4.312282 13 H 2.889093 1.110248 3.482362 5.328855 5.898563 14 H 4.440845 3.482363 1.110248 2.869834 4.976203 15 S 3.969560 1.779496 1.779496 4.477596 5.993515 16 O 4.826953 2.638832 2.638832 5.253708 6.827825 17 O 4.828948 2.639496 2.639496 5.255040 6.830892 18 H 2.888896 1.109647 3.483362 5.329526 5.899742 19 H 4.441692 3.483362 1.109647 2.868405 4.976832 11 12 13 14 15 11 H 0.000000 12 H 2.486713 0.000000 13 H 4.976203 2.869835 0.000000 14 H 5.898564 5.328855 4.036381 0.000000 15 S 5.993515 4.477596 2.427602 2.427602 0.000000 16 O 6.827826 5.253708 2.703603 2.703603 1.446658 17 O 6.830892 5.255039 3.417145 3.417145 1.446190 18 H 4.976832 2.868405 1.750363 4.400972 2.428479 19 H 5.899742 5.329526 4.400972 1.750363 2.428479 16 17 18 19 16 O 0.000000 17 O 2.490842 0.000000 18 H 3.417255 2.706529 0.000000 19 H 3.417255 2.706529 4.039456 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 0.698652 -0.709604 0.000595 2 6 0 0.698652 0.709604 0.000595 3 6 0 1.903605 1.408966 0.000555 4 6 0 3.112304 0.697890 -0.000459 5 6 0 3.112304 -0.697890 -0.000459 6 6 0 1.903605 -1.408966 0.000556 7 6 0 -0.647552 -1.349501 0.000587 8 6 0 -0.647552 1.349501 0.000587 9 1 0 1.908956 2.497379 0.001619 10 1 0 4.055821 1.242506 -0.001346 11 1 0 4.055821 -1.242506 -0.001346 12 1 0 1.908956 -2.497379 0.001619 13 1 0 -0.781187 -2.018190 -0.875568 14 1 0 -0.781187 2.018191 -0.875567 15 16 0 -1.807489 0.000000 0.000139 16 8 0 -2.541534 0.000000 -1.246455 17 8 0 -2.544590 0.000000 1.244385 18 1 0 -0.781241 -2.019728 0.874794 19 1 0 -0.781241 2.019728 0.874795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275507 0.6758379 0.5999868 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 340.9540855624 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: "H:\Desktop\labs\year_3\Comp_TS\chele_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000399 0.000000 Ang= 0.05 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) = -0.101644659833 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9971 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 0.000000954 0.000014440 0.000029290 2 6 0.000000902 -0.000014467 0.000029283 3 6 0.000006162 0.000003110 0.000014773 4 6 -0.000002134 0.000003728 -0.000005401 5 6 -0.000002063 -0.000003689 -0.000005415 6 6 0.000006035 -0.000003125 0.000014775 7 6 -0.000016130 -0.000012938 -0.000218374 8 6 -0.000016137 0.000012923 -0.000218333 9 1 -0.000003607 0.000000598 -0.000030620 10 1 0.000002439 -0.000000379 0.000013146 11 1 0.000002433 0.000000391 0.000013149 12 1 -0.000003603 -0.000000610 -0.000030618 13 1 0.000029389 0.000038035 0.000097757 14 1 0.000029388 -0.000038009 0.000097749 15 16 -0.000017411 -0.000000093 -0.000292856 16 8 0.000058041 0.000000036 0.000132146 17 8 -0.000048235 0.000000044 0.000174582 18 1 -0.000013213 -0.000027471 0.000092496 19 1 -0.000013211 0.000027478 0.000092473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292856 RMS 0.000070541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177997 RMS 0.000030986 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.06D-06 DEPred=-4.51D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.17D-02 DXNew= 8.4853D-01 2.1518D-01 Trust test= 1.57D+00 RLast= 7.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.01194 0.01443 0.01624 0.01985 Eigenvalues --- 0.02100 0.02104 0.02115 0.02135 0.02586 Eigenvalues --- 0.03175 0.04011 0.05812 0.05988 0.06403 Eigenvalues --- 0.08107 0.08576 0.08616 0.09199 0.09342 Eigenvalues --- 0.10501 0.13499 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23227 0.24062 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32578 Eigenvalues --- 0.32602 0.32617 0.33078 0.33634 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46659 0.97480 Eigenvalues --- 0.98190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.13157765D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48309 -0.71755 0.09026 0.42613 -0.28194 Iteration 1 RMS(Cart)= 0.00077780 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68192 -0.00001 -0.00001 -0.00003 -0.00004 2.68188 R2 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R3 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R4 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R5 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R6 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R7 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R8 2.63764 0.00000 0.00001 0.00001 0.00001 2.63765 R9 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R10 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R11 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R12 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R13 2.09807 -0.00010 -0.00051 -0.00004 -0.00055 2.09752 R14 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R15 2.09693 0.00009 0.00047 0.00002 0.00049 2.09741 R16 2.09807 -0.00010 -0.00051 -0.00004 -0.00055 2.09752 R17 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R18 2.09693 0.00009 0.00047 0.00002 0.00049 2.09741 R19 2.73379 -0.00014 -0.00006 -0.00016 -0.00022 2.73357 R20 2.73290 0.00018 0.00013 0.00016 0.00029 2.73319 A1 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A2 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A3 2.17199 0.00000 -0.00002 0.00001 -0.00002 2.17197 A4 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A5 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A6 2.17199 0.00000 -0.00002 0.00001 -0.00002 2.17197 A7 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A8 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A9 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A12 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A15 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A16 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A17 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A18 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A19 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94739 A20 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A21 1.94777 -0.00001 -0.00053 0.00001 -0.00052 1.94725 A22 1.95853 0.00002 0.00047 0.00028 0.00075 1.95928 A23 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A24 1.96029 -0.00002 -0.00044 -0.00033 -0.00078 1.95951 A25 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94739 A26 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A27 1.94777 -0.00001 -0.00053 0.00001 -0.00052 1.94725 A28 1.95853 0.00002 0.00047 0.00028 0.00075 1.95928 A29 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A30 1.96029 -0.00002 -0.00044 -0.00033 -0.00078 1.95951 A31 1.72159 0.00000 0.00003 -0.00006 -0.00001 1.72158 A32 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A33 1.90923 -0.00001 -0.00059 0.00012 -0.00047 1.90876 A34 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A35 1.90923 -0.00001 -0.00059 0.00012 -0.00047 1.90876 A36 2.07460 0.00000 0.00004 0.00001 0.00005 2.07465 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14155 0.00001 0.00040 -0.00030 0.00009 -3.14154 D3 -3.14155 -0.00001 -0.00040 0.00030 -0.00009 3.14154 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00080 0.00001 0.00058 0.00019 0.00078 -0.00002 D6 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D7 3.14075 0.00002 0.00102 -0.00014 0.00088 -3.14155 D8 -0.00118 0.00002 0.00128 -0.00006 0.00121 0.00004 D9 2.12855 0.00002 0.00076 0.00020 0.00097 2.12951 D10 0.00026 -0.00001 -0.00007 -0.00016 -0.00023 0.00002 D11 -2.13067 0.00003 0.00081 0.00020 0.00101 -2.12966 D12 -1.01301 0.00002 0.00034 0.00052 0.00087 -1.01214 D13 -3.14130 -0.00001 -0.00049 0.00015 -0.00033 3.14156 D14 1.01096 0.00002 0.00040 0.00052 0.00091 1.01187 D15 0.00080 -0.00001 -0.00058 -0.00019 -0.00078 0.00002 D16 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D17 -3.14075 -0.00002 -0.00102 0.00014 -0.00088 3.14155 D18 0.00118 -0.00002 -0.00128 0.00006 -0.00121 -0.00004 D19 -2.12855 -0.00002 -0.00076 -0.00020 -0.00097 -2.12951 D20 -0.00026 0.00001 0.00007 0.00016 0.00023 -0.00003 D21 2.13067 -0.00003 -0.00081 -0.00020 -0.00101 2.12966 D22 1.01301 -0.00002 -0.00034 -0.00052 -0.00087 1.01214 D23 3.14130 0.00001 0.00049 -0.00015 0.00033 -3.14156 D24 -1.01096 -0.00002 -0.00040 -0.00052 -0.00091 -1.01187 D25 -0.00080 0.00001 0.00059 0.00019 0.00078 -0.00002 D26 3.14069 0.00001 0.00080 0.00000 0.00080 3.14149 D27 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D28 -0.00124 0.00001 0.00106 0.00008 0.00113 -0.00010 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14149 0.00000 0.00022 -0.00020 0.00002 3.14151 D31 -3.14149 0.00000 -0.00022 0.00020 -0.00002 -3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00080 -0.00001 -0.00059 -0.00019 -0.00078 0.00002 D34 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D35 -3.14069 -0.00001 -0.00080 0.00000 -0.00080 -3.14149 D36 0.00124 -0.00001 -0.00106 -0.00008 -0.00113 0.00010 D37 -0.00036 0.00001 0.00009 0.00023 0.00032 -0.00003 D38 1.99075 0.00003 0.00089 0.00006 0.00095 1.99171 D39 -1.99306 0.00003 0.00092 0.00008 0.00100 -1.99206 D40 -2.12107 -0.00002 -0.00078 0.00006 -0.00073 -2.12180 D41 -0.12996 0.00000 0.00002 -0.00011 -0.00010 -0.13006 D42 2.16941 0.00001 0.00005 -0.00009 -0.00005 2.16936 D43 2.12245 -0.00002 -0.00085 0.00009 -0.00076 2.12169 D44 -2.16962 0.00000 -0.00005 -0.00008 -0.00013 -2.16975 D45 0.12975 0.00001 -0.00002 -0.00005 -0.00008 0.12967 D46 0.00036 -0.00001 -0.00009 -0.00023 -0.00032 0.00003 D47 -1.99075 -0.00003 -0.00089 -0.00006 -0.00095 -1.99171 D48 1.99306 -0.00003 -0.00092 -0.00008 -0.00100 1.99206 D49 2.12107 0.00002 0.00078 -0.00006 0.00073 2.12180 D50 0.12996 0.00000 -0.00002 0.00011 0.00009 0.13006 D51 -2.16941 -0.00001 -0.00005 0.00009 0.00005 -2.16936 D52 -2.12245 0.00002 0.00085 -0.00009 0.00076 -2.12169 D53 2.16962 0.00000 0.00005 0.00008 0.00013 2.16975 D54 -0.12975 -0.00001 0.00002 0.00005 0.00008 -0.12967 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002873 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-3.238085D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745104 -0.709610 -0.082116 2 6 0 0.745104 0.709577 -0.082397 3 6 0 1.946289 1.408931 -0.177789 4 6 0 3.151203 0.697839 -0.273224 5 6 0 3.151202 -0.697948 -0.272948 6 6 0 1.946289 -1.409002 -0.177233 7 6 0 -0.596882 -1.349500 0.024505 8 6 0 -0.596882 1.349510 0.023973 9 1 0 1.951608 2.497346 -0.178404 10 1 0 4.091767 1.242431 -0.348012 11 1 0 4.091767 -1.242570 -0.347521 12 1 0 1.951607 -2.497417 -0.177418 13 1 0 -0.799458 -2.019077 -0.837260 14 1 0 -0.799457 2.018747 -0.838056 15 16 0 -1.753205 0.000023 0.115958 16 8 0 -2.584791 -0.000210 -1.067658 17 8 0 -2.388145 0.000280 1.415480 18 1 0 -0.660789 -2.018784 0.907602 19 1 0 -0.660789 2.019142 0.906806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437257 1.393213 0.000000 4 C 2.794056 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428953 1.395786 0.000000 6 C 1.393213 2.437257 2.817934 2.428953 1.402347 7 C 1.490554 2.460113 3.757338 4.281165 3.815906 8 C 2.460113 1.490554 2.551854 3.815906 4.281165 9 H 3.427754 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427754 3.906352 3.414362 2.164774 13 H 2.161160 3.225065 4.441314 4.827783 4.203754 14 H 3.225065 2.161160 2.889109 4.203754 4.827783 15 S 2.604680 2.604680 3.969580 4.969067 4.969067 16 O 3.544395 3.544395 4.827860 5.832668 5.832668 17 O 3.544572 3.544572 4.828056 5.832897 5.832897 18 H 2.161022 3.224995 4.441190 4.827595 4.203521 19 H 3.224995 2.161022 2.888868 4.203521 4.827595 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757338 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704601 2.486737 0.000000 11 H 2.158651 4.704601 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 H 2.889109 1.109959 3.482834 5.329215 5.899227 14 H 4.441314 3.482834 1.109959 2.869244 4.976634 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.827860 2.639163 2.639163 5.254282 6.829237 17 O 4.828056 2.639193 2.639193 5.254452 6.829503 18 H 2.888868 1.109904 3.482856 5.329115 5.899058 19 H 4.441190 3.482856 1.109904 2.868968 4.976408 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976634 2.869244 0.000000 14 H 5.899227 5.329215 4.037824 0.000000 15 S 5.993542 4.477601 2.427967 2.427967 0.000000 16 O 6.829237 5.254282 2.704870 2.704870 1.446541 17 O 6.829503 5.254452 3.417099 3.417099 1.446343 18 H 4.976408 2.868968 1.750364 4.400933 2.428097 19 H 5.899058 5.329115 4.400933 1.750364 2.428097 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 3.417320 2.705239 0.000000 19 H 3.417320 2.705239 4.037926 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 0.698654 -0.709594 0.000000 2 6 0 0.698654 0.709594 0.000000 3 6 0 1.903610 1.408967 0.000013 4 6 0 3.112308 0.697893 0.000001 5 6 0 3.112308 -0.697893 0.000001 6 6 0 1.903610 -1.408967 0.000013 7 6 0 -0.647551 -1.349505 0.000062 8 6 0 -0.647551 1.349505 0.000062 9 1 0 1.908944 2.497382 0.000035 10 1 0 4.055833 1.242500 -0.000083 11 1 0 4.055833 -1.242500 -0.000083 12 1 0 1.908944 -2.497382 0.000035 13 1 0 -0.781348 -2.018912 -0.875153 14 1 0 -0.781348 2.018912 -0.875153 15 16 0 -1.807506 0.000000 0.000072 16 8 0 -2.542909 0.000000 -1.245586 17 8 0 -2.543202 0.000000 1.245327 18 1 0 -0.781067 -2.018963 0.875210 19 1 0 -0.781067 2.018963 0.875210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275183 0.6758337 0.5999857 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 340.9535758304 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: "H:\Desktop\labs\year_3\Comp_TS\chele_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= 0.01 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) = -0.101645178950 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9971 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 -0.000001211 -0.000000178 -0.000001926 2 6 -0.000001197 0.000000198 -0.000001925 3 6 0.000004657 0.000000057 0.000000165 4 6 -0.000003570 0.000004539 -0.000005037 5 6 -0.000003593 -0.000004569 -0.000005016 6 6 0.000004717 -0.000000050 0.000000155 7 6 -0.000000561 0.000001528 -0.000010132 8 6 -0.000000535 -0.000001523 -0.000010135 9 1 -0.000000353 -0.000000366 -0.000000816 10 1 -0.000000267 -0.000000507 0.000003374 11 1 -0.000000276 0.000000509 0.000003372 12 1 -0.000000349 0.000000370 -0.000000816 13 1 0.000008941 0.000005576 0.000007069 14 1 0.000008941 -0.000005577 0.000007069 15 16 -0.000007348 -0.000000024 -0.000147113 16 8 0.000039956 0.000000008 0.000071349 17 8 -0.000031646 0.000000007 0.000070848 18 1 -0.000008152 -0.000006225 0.000009756 19 1 -0.000008154 0.000006227 0.000009758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147113 RMS 0.000024968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081351 RMS 0.000011126 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.19D-07 DEPred=-3.24D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.90D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00106 0.01194 0.01438 0.01624 0.01739 Eigenvalues --- 0.02100 0.02104 0.02131 0.02135 0.02615 Eigenvalues --- 0.03176 0.03838 0.05812 0.05988 0.06327 Eigenvalues --- 0.08107 0.08576 0.08615 0.09199 0.09343 Eigenvalues --- 0.10532 0.13498 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22540 0.23229 0.24062 Eigenvalues --- 0.24653 0.27387 0.27463 0.30560 0.32145 Eigenvalues --- 0.32602 0.32617 0.32630 0.33082 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38726 0.41783 Eigenvalues --- 0.44110 0.45689 0.46113 0.46656 0.92317 Eigenvalues --- 0.97544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.63615254D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18750 -0.20161 -0.00442 0.03177 -0.01325 Iteration 1 RMS(Cart)= 0.00008330 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 -0.00001 0.00001 0.00000 2.68188 R2 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00000 0.00001 2.63766 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R14 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36278 R15 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R16 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R17 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36278 R18 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R19 2.73357 -0.00008 -0.00004 -0.00007 -0.00011 2.73345 R20 2.73319 0.00008 0.00005 0.00006 0.00011 2.73330 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A8 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A9 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A12 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A15 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A17 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A18 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A19 1.94739 0.00000 0.00000 -0.00005 -0.00004 1.94735 A20 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A21 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A22 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A24 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A25 1.94739 0.00000 0.00000 -0.00005 -0.00004 1.94735 A26 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A27 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A28 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A30 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A31 1.72158 0.00000 0.00000 0.00001 0.00000 1.72158 A32 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A33 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A34 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A35 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A36 2.07465 0.00000 0.00001 -0.00003 -0.00002 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14154 0.00000 -0.00011 0.00008 -0.00003 -3.14157 D3 3.14154 0.00000 0.00011 -0.00008 0.00003 3.14157 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D6 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D7 -3.14155 0.00000 0.00001 0.00000 0.00002 -3.14154 D8 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D9 2.12951 0.00000 0.00000 0.00006 0.00006 2.12957 D10 0.00002 0.00000 -0.00010 0.00006 -0.00004 -0.00001 D11 -2.12966 0.00000 0.00000 0.00006 0.00006 -2.12960 D12 -1.01214 0.00000 0.00011 -0.00003 0.00009 -1.01205 D13 3.14156 0.00000 0.00002 -0.00002 -0.00001 3.14155 D14 1.01187 0.00000 0.00011 -0.00002 0.00009 1.01196 D15 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D16 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14154 D17 3.14155 0.00000 -0.00001 0.00000 -0.00002 3.14154 D18 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00008 D19 -2.12951 0.00000 0.00000 -0.00006 -0.00006 -2.12957 D20 -0.00003 0.00000 0.00010 -0.00006 0.00004 0.00001 D21 2.12966 0.00000 0.00000 -0.00006 -0.00006 2.12960 D22 1.01214 0.00000 -0.00011 0.00003 -0.00009 1.01205 D23 -3.14156 0.00000 -0.00002 0.00002 0.00001 -3.14155 D24 -1.01187 0.00000 -0.00011 0.00002 -0.00009 -1.01196 D25 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D26 3.14149 0.00000 0.00016 0.00000 0.00016 -3.14153 D27 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14154 D28 -0.00010 0.00000 0.00018 0.00000 0.00018 0.00008 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 0.00002 0.00009 0.00011 -3.14156 D31 -3.14151 0.00000 -0.00002 -0.00009 -0.00011 3.14156 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D34 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14154 D35 -3.14149 0.00000 -0.00016 0.00000 -0.00016 3.14153 D36 0.00010 0.00000 -0.00018 0.00000 -0.00018 -0.00008 D37 -0.00003 0.00000 0.00014 -0.00008 0.00005 0.00002 D38 1.99171 0.00000 0.00018 -0.00001 0.00017 1.99187 D39 -1.99206 0.00000 0.00019 -0.00004 0.00015 -1.99191 D40 -2.12180 0.00000 0.00008 -0.00004 0.00005 -2.12175 D41 -0.13006 0.00000 0.00013 0.00004 0.00016 -0.12990 D42 2.16936 0.00000 0.00013 0.00001 0.00014 2.16951 D43 2.12169 0.00000 0.00008 -0.00004 0.00004 2.12174 D44 -2.16975 0.00000 0.00013 0.00003 0.00016 -2.16959 D45 0.12967 0.00000 0.00013 0.00001 0.00014 0.12981 D46 0.00003 0.00000 -0.00014 0.00008 -0.00005 -0.00002 D47 -1.99171 0.00000 -0.00018 0.00001 -0.00017 -1.99187 D48 1.99206 0.00000 -0.00019 0.00004 -0.00015 1.99191 D49 2.12180 0.00000 -0.00008 0.00004 -0.00005 2.12175 D50 0.13006 0.00000 -0.00013 -0.00004 -0.00016 0.12990 D51 -2.16936 0.00000 -0.00013 -0.00001 -0.00014 -2.16951 D52 -2.12169 0.00000 -0.00008 0.00004 -0.00004 -2.12174 D53 2.16975 0.00000 -0.00013 -0.00003 -0.00016 2.16959 D54 -0.12967 0.00000 -0.00013 -0.00001 -0.00014 -0.12981 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000320 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.432309D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,18) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,19) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4465 -DE/DX = -0.0001 ! ! R20 R(15,17) 1.4463 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4122 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1874 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.577 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2566 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.5692 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2587 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0913 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2717 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.577 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2566 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5692 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2587 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0913 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2717 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3527 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.364 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3527 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.364 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9968 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9968 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0013 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9977 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0121 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0014 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0207 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9913 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.9981 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.976 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0013 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9977 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0121 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -0.0014 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0207 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9913 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.9981 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.976 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -180.0057 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0013 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0058 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -180.0045 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0045 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0013 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0057 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0058 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.002 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1163 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1365 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5701 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.4518 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.2954 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.5641 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -124.3176 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 7.4295 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 0.002 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1163 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.1366 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5701 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4518 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.2953 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.5641 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 124.3176 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) -7.4295 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745104 -0.709610 -0.082116 2 6 0 0.745104 0.709577 -0.082397 3 6 0 1.946289 1.408931 -0.177789 4 6 0 3.151203 0.697839 -0.273224 5 6 0 3.151202 -0.697948 -0.272948 6 6 0 1.946289 -1.409002 -0.177233 7 6 0 -0.596882 -1.349500 0.024505 8 6 0 -0.596882 1.349510 0.023973 9 1 0 1.951608 2.497346 -0.178404 10 1 0 4.091767 1.242431 -0.348012 11 1 0 4.091767 -1.242570 -0.347521 12 1 0 1.951607 -2.497417 -0.177418 13 1 0 -0.799458 -2.019077 -0.837260 14 1 0 -0.799457 2.018747 -0.838056 15 16 0 -1.753205 0.000023 0.115958 16 8 0 -2.584791 -0.000210 -1.067658 17 8 0 -2.388145 0.000280 1.415480 18 1 0 -0.660789 -2.018784 0.907602 19 1 0 -0.660789 2.019142 0.906806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437257 1.393213 0.000000 4 C 2.794056 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428953 1.395786 0.000000 6 C 1.393213 2.437257 2.817934 2.428953 1.402347 7 C 1.490554 2.460113 3.757338 4.281165 3.815906 8 C 2.460113 1.490554 2.551854 3.815906 4.281165 9 H 3.427754 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427754 3.906352 3.414362 2.164774 13 H 2.161160 3.225065 4.441314 4.827783 4.203754 14 H 3.225065 2.161160 2.889109 4.203754 4.827783 15 S 2.604680 2.604680 3.969580 4.969067 4.969067 16 O 3.544395 3.544395 4.827860 5.832668 5.832668 17 O 3.544572 3.544572 4.828056 5.832897 5.832897 18 H 2.161022 3.224995 4.441190 4.827595 4.203521 19 H 3.224995 2.161022 2.888868 4.203521 4.827595 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757338 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704601 2.486737 0.000000 11 H 2.158651 4.704601 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 H 2.889109 1.109959 3.482834 5.329215 5.899227 14 H 4.441314 3.482834 1.109959 2.869244 4.976634 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.827860 2.639163 2.639163 5.254282 6.829237 17 O 4.828056 2.639193 2.639193 5.254452 6.829503 18 H 2.888868 1.109904 3.482856 5.329115 5.899058 19 H 4.441190 3.482856 1.109904 2.868968 4.976408 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976634 2.869244 0.000000 14 H 5.899227 5.329215 4.037824 0.000000 15 S 5.993542 4.477601 2.427967 2.427967 0.000000 16 O 6.829237 5.254282 2.704870 2.704870 1.446541 17 O 6.829503 5.254452 3.417099 3.417099 1.446343 18 H 4.976408 2.868968 1.750364 4.400933 2.428097 19 H 5.899058 5.329115 4.400933 1.750364 2.428097 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 3.417320 2.705239 0.000000 19 H 3.417320 2.705239 4.037926 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 0.698654 -0.709594 0.000000 2 6 0 0.698654 0.709594 0.000000 3 6 0 1.903610 1.408967 0.000013 4 6 0 3.112308 0.697893 0.000001 5 6 0 3.112308 -0.697893 0.000001 6 6 0 1.903610 -1.408967 0.000013 7 6 0 -0.647551 -1.349505 0.000062 8 6 0 -0.647551 1.349505 0.000062 9 1 0 1.908944 2.497382 0.000035 10 1 0 4.055833 1.242500 -0.000083 11 1 0 4.055833 -1.242500 -0.000083 12 1 0 1.908944 -2.497382 0.000035 13 1 0 -0.781348 -2.018912 -0.875153 14 1 0 -0.781348 2.018912 -0.875153 15 16 0 -1.807506 0.000000 0.000072 16 8 0 -2.542909 0.000000 -1.245586 17 8 0 -2.543202 0.000000 1.245327 18 1 0 -0.781067 -2.018963 0.875210 19 1 0 -0.781067 2.018963 0.875210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275183 0.6758337 0.5999857 ********************************************************************** 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 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 C 4.797111 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772861 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772861 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555580 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924260 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924114 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772888 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772888 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169651 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 C -0.797111 8 C -0.797111 9 H 0.157525 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 H 0.227139 14 H 0.227139 15 S 2.444420 16 O -0.924260 17 O -0.924114 18 H 0.227112 19 H 0.227112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 7 C -0.342860 8 C -0.342860 15 S 2.444420 16 O -0.924260 17 O -0.924114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535758304D+02 E-N=-6.097491629208D+02 KE=-3.445633001568D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C8H8O2S1|IA2514|19-Jan-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.745103518,-0.7096103781,-0.0821164968|C,0.74510 37508,0.7095774497,-0.0823965397|C,1.9462891807,1.4089314856,-0.177788 7243|C,3.1512026937,0.6978386503,-0.2732235034|C,3.1512024688,-0.69794 76236,-0.2729480881|C,1.946288698,-1.4090023846,-0.1772326183|C,-0.596 8820583,-1.3495000373,0.0245050386|C,-0.5968816165,1.3495095854,0.0239 725825|H,1.9516081958,2.4973461184,-0.1784036892|H,4.0917673753,1.2424 310456,-0.3480117171|H,4.0917670017,-1.2425697758,-0.3475213264|H,1.95 16073489,-2.4974171832,-0.1774179971|H,-0.7994577078,-2.0190772054,-0. 8372597745|H,-0.7994570678,2.0187468577,-0.838056264|S,-1.7532049856,0 .0000230835,0.1159576773|O,-2.5847905387,-0.0002102248,-1.0676580217|O ,-2.3881451508,0.0002795976,1.4154803687|H,-0.6607894291,-2.0187841128 ,0.9076023329|H,-0.6607886771,2.0191420419,0.9068057608||Version=EM64W -G09RevD.01|State=1-A|HF=-0.1016452|RMSD=4.166e-009|RMSF=2.497e-005|Di pole=2.1893869,-0.0000346,-0.1728274|PG=C01 [X(C8H8O2S1)]||@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 19 11:26:51 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: "H:\Desktop\labs\year_3\Comp_TS\chele_prod.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.745103518,-0.7096103781,-0.0821164968 C,0,0.7451037508,0.7095774497,-0.0823965397 C,0,1.9462891807,1.4089314856,-0.1777887243 C,0,3.1512026937,0.6978386503,-0.2732235034 C,0,3.1512024688,-0.6979476236,-0.2729480881 C,0,1.946288698,-1.4090023846,-0.1772326183 C,0,-0.5968820583,-1.3495000373,0.0245050386 C,0,-0.5968816165,1.3495095854,0.0239725825 H,0,1.9516081958,2.4973461184,-0.1784036892 H,0,4.0917673753,1.2424310456,-0.3480117171 H,0,4.0917670017,-1.2425697758,-0.3475213264 H,0,1.9516073489,-2.4974171832,-0.1774179971 H,0,-0.7994577078,-2.0190772054,-0.8372597745 H,0,-0.7994570678,2.0187468577,-0.838056264 S,0,-1.7532049856,0.0000230835,0.1159576773 O,0,-2.5847905387,-0.0002102248,-1.0676580217 O,0,-2.3881451508,0.0002795976,1.4154803687 H,0,-0.6607894291,-2.0187841128,0.9076023329 H,0,-0.6607886771,2.0191420419,0.9068057608 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.11 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7795 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4465 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4463 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1315 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4238 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4447 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1315 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4238 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4447 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4004 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4122 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1874 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4682 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5381 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9938 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4682 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9938 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5381 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4004 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4122 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1874 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.577 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2566 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 111.5692 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2587 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 104.0913 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 112.2717 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.577 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2566 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 111.5692 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2587 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 104.0913 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 112.2717 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6392 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.3527 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.364 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.3527 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.364 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.869 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9968 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9968 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0012 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9987 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9977 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0022 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0121 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 0.0014 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -122.0207 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9913 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9981 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 57.976 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0012 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9987 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9977 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0022 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0121 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -0.0014 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 122.0207 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9913 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9981 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -57.976 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0012 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9943 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9987 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0058 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9955 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9955 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0012 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9987 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9943 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0058 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -0.002 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 114.1163 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -114.1365 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.5701 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -7.4518 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 124.2954 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 121.5641 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) -124.3176 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) 7.4295 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) 0.002 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -114.1163 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 114.1366 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.5701 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 7.4518 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -124.2953 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -121.5641 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) 124.3176 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) -7.4295 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 0.745104 -0.709610 -0.082116 2 6 0 0.745104 0.709577 -0.082397 3 6 0 1.946289 1.408931 -0.177789 4 6 0 3.151203 0.697839 -0.273224 5 6 0 3.151202 -0.697948 -0.272948 6 6 0 1.946289 -1.409002 -0.177233 7 6 0 -0.596882 -1.349500 0.024505 8 6 0 -0.596882 1.349510 0.023973 9 1 0 1.951608 2.497346 -0.178404 10 1 0 4.091767 1.242431 -0.348012 11 1 0 4.091767 -1.242570 -0.347521 12 1 0 1.951607 -2.497417 -0.177418 13 1 0 -0.799458 -2.019077 -0.837260 14 1 0 -0.799457 2.018747 -0.838056 15 16 0 -1.753205 0.000023 0.115958 16 8 0 -2.584791 -0.000210 -1.067658 17 8 0 -2.388145 0.000280 1.415480 18 1 0 -0.660789 -2.018784 0.907602 19 1 0 -0.660789 2.019142 0.906806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437257 1.393213 0.000000 4 C 2.794056 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428953 1.395786 0.000000 6 C 1.393213 2.437257 2.817934 2.428953 1.402347 7 C 1.490554 2.460113 3.757338 4.281165 3.815906 8 C 2.460113 1.490554 2.551854 3.815906 4.281165 9 H 3.427754 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427754 3.906352 3.414362 2.164774 13 H 2.161160 3.225065 4.441314 4.827783 4.203754 14 H 3.225065 2.161160 2.889109 4.203754 4.827783 15 S 2.604680 2.604680 3.969580 4.969067 4.969067 16 O 3.544395 3.544395 4.827860 5.832668 5.832668 17 O 3.544572 3.544572 4.828056 5.832897 5.832897 18 H 2.161022 3.224995 4.441190 4.827595 4.203521 19 H 3.224995 2.161022 2.888868 4.203521 4.827595 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757338 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704601 2.486737 0.000000 11 H 2.158651 4.704601 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 H 2.889109 1.109959 3.482834 5.329215 5.899227 14 H 4.441314 3.482834 1.109959 2.869244 4.976634 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.827860 2.639163 2.639163 5.254282 6.829237 17 O 4.828056 2.639193 2.639193 5.254452 6.829503 18 H 2.888868 1.109904 3.482856 5.329115 5.899058 19 H 4.441190 3.482856 1.109904 2.868968 4.976408 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976634 2.869244 0.000000 14 H 5.899227 5.329215 4.037824 0.000000 15 S 5.993542 4.477601 2.427967 2.427967 0.000000 16 O 6.829237 5.254282 2.704870 2.704870 1.446541 17 O 6.829503 5.254452 3.417099 3.417099 1.446343 18 H 4.976408 2.868968 1.750364 4.400933 2.428097 19 H 5.899058 5.329115 4.400933 1.750364 2.428097 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 3.417320 2.705239 0.000000 19 H 3.417320 2.705239 4.037926 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 0.698654 -0.709594 0.000000 2 6 0 0.698654 0.709594 0.000000 3 6 0 1.903610 1.408967 0.000013 4 6 0 3.112308 0.697893 0.000001 5 6 0 3.112308 -0.697893 0.000001 6 6 0 1.903610 -1.408967 0.000013 7 6 0 -0.647551 -1.349505 0.000062 8 6 0 -0.647551 1.349505 0.000062 9 1 0 1.908944 2.497382 0.000035 10 1 0 4.055833 1.242500 -0.000083 11 1 0 4.055833 -1.242500 -0.000083 12 1 0 1.908944 -2.497382 0.000035 13 1 0 -0.781348 -2.018912 -0.875153 14 1 0 -0.781348 2.018912 -0.875153 15 16 0 -1.807506 0.000000 0.000072 16 8 0 -2.542909 0.000000 -1.245586 17 8 0 -2.543202 0.000000 1.245327 18 1 0 -0.781067 -2.018963 0.875210 19 1 0 -0.781067 2.018963 0.875210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275183 0.6758337 0.5999857 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 340.9535758304 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: "H:\Desktop\labs\year_3\Comp_TS\chele_prod.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) = -0.101645178950 A.U. after 2 cycles NFock= 1 Conv=0.70D-09 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 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 C 4.797111 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772861 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772861 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555580 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924260 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924114 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772888 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772888 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169651 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 C -0.797111 8 C -0.797111 9 H 0.157525 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 H 0.227139 14 H 0.227139 15 S 2.444420 16 O -0.924260 17 O -0.924114 18 H 0.227112 19 H 0.227112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 7 C -0.342860 8 C -0.342860 15 S 2.444420 16 O -0.924260 17 O -0.924114 APT charges: 1 1 C 0.135116 2 C 0.135116 3 C -0.190069 4 C -0.187364 5 C -0.187364 6 C -0.190069 7 C -1.152565 8 C -1.152565 9 H 0.187810 10 H 0.190318 11 H 0.190318 12 H 0.187810 13 H 0.271849 14 H 0.271849 15 S 3.461497 16 O -1.257621 17 O -1.257627 18 H 0.271822 19 H 0.271822 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135116 2 C 0.135116 3 C -0.002259 4 C 0.002955 5 C 0.002955 6 C -0.002259 7 C -0.608894 8 C -0.608894 15 S 3.461497 16 O -1.257621 17 O -1.257627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535758304D+02 E-N=-6.097491629317D+02 KE=-3.445633001213D+01 Exact polarizability: 112.849 0.000 89.451 0.000 0.000 42.433 Approx polarizability: 83.515 0.000 79.040 0.000 0.000 32.956 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 --- -2.8178 -0.9670 -0.0861 -0.0094 0.4771 1.7215 Low frequencies --- 51.5825 127.8424 230.4202 Diagonal vibrational polarizability: 47.8227902 41.0217656 108.7752973 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 -- 51.5824 127.8424 230.4202 Red. masses -- 5.0463 3.8454 3.5022 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7761 0.0000 12.2108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 14 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 17 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 18 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 19 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 4 5 6 A A A Frequencies -- 263.4052 298.7352 299.2858 Red. masses -- 3.2579 10.8267 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0001 13.1225 20.9322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.17 0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 0.02 0.21 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 0.04 0.24 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 -0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 -0.02 0.21 0.03 0.00 -0.16 0.04 0.00 7 6 0.00 0.00 0.18 0.08 0.12 0.00 0.05 0.16 0.00 8 6 0.00 0.00 -0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 0.03 0.21 -0.03 0.00 0.37 0.04 0.00 10 1 0.00 0.00 0.09 0.22 0.02 0.00 0.14 -0.28 0.00 11 1 0.00 0.00 -0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 12 1 0.00 0.00 -0.03 0.21 0.03 0.00 -0.37 0.04 0.00 13 1 -0.03 -0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 14 1 0.03 -0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 18 1 0.03 0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 19 1 -0.03 0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.9288 403.9906 450.0196 Red. masses -- 2.6821 2.5577 6.7350 Frc consts -- 0.1668 0.2460 0.8036 IR Inten -- 7.9678 14.2633 151.1839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 8 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 9 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 11 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 12 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 14 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 15 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 19 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9642 495.8711 535.1863 Red. masses -- 2.3523 12.6015 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 151.6321 0.4664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 14 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 18 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 19 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9466 637.9521 796.5456 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9854 0.0000 43.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 14 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 15 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 17 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 18 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 19 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 16 17 18 A A A Frequencies -- 797.9095 824.5972 850.0598 Red. masses -- 4.5348 5.8581 6.3761 Frc consts -- 1.7010 2.3469 2.7146 IR Inten -- 38.4310 12.0034 198.6595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.01 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.01 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.04 -0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 10 1 -0.01 0.06 0.00 0.30 0.08 0.00 -0.13 0.09 0.00 11 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.04 0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 0.00 13 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 14 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 15 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 16 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 17 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 18 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 19 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 19 20 21 A A A Frequencies -- 874.6259 885.0645 900.1922 Red. masses -- 1.4867 2.9396 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 11.8159 61.7332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 14 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 18 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 19 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 22 23 24 A A A Frequencies -- 913.2307 956.4805 983.6270 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.9717 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 14 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 19 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 25 26 27 A A A Frequencies -- 1028.4415 1036.0611 1052.3992 Red. masses -- 15.5986 1.2137 1.1908 Frc consts -- 9.7207 0.7676 0.7770 IR Inten -- 438.4293 93.1827 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 2 6 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 3 6 0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 4 6 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 7 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 8 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 9 1 -0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 10 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 1 -0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 13 1 0.12 0.07 -0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 14 1 0.12 -0.07 -0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 15 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 0.10 0.07 0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 19 1 0.10 -0.07 0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 28 29 30 A A A Frequencies -- 1076.2880 1136.9219 1146.4478 Red. masses -- 3.4481 1.4859 1.5243 Frc consts -- 2.3533 1.1316 1.1804 IR Inten -- 76.8480 16.4572 7.7238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.18 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.18 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.49 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.31 0.00 -0.11 0.40 0.00 -0.27 0.48 0.00 11 1 0.23 0.31 0.00 -0.11 -0.40 0.00 0.27 0.48 0.00 12 1 -0.49 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 0.00 13 1 0.00 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 14 1 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 15 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 19 1 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.7186 1204.2265 1209.1095 Red. masses -- 6.3958 1.1305 1.1624 Frc consts -- 5.2980 0.9659 1.0012 IR Inten -- 627.7310 130.6436 29.9624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 -0.07 -0.04 0.06 0.00 0.05 -0.06 0.00 8 6 0.00 0.00 -0.07 0.04 0.06 0.00 0.05 0.06 0.00 9 1 0.00 0.00 0.01 -0.24 -0.01 0.00 -0.11 -0.01 0.00 10 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.07 -0.15 0.00 11 1 0.00 0.00 0.00 0.02 0.02 0.00 0.07 0.15 0.00 12 1 0.00 0.00 0.01 0.24 -0.01 0.00 -0.11 0.01 0.00 13 1 0.33 -0.26 0.09 0.18 -0.34 0.26 -0.19 0.35 -0.27 14 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 -0.19 -0.35 -0.27 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.33 0.26 0.10 0.18 -0.34 -0.26 -0.19 0.34 0.27 19 1 -0.33 -0.26 0.10 -0.18 -0.34 0.26 -0.19 -0.34 0.27 34 35 36 A A A Frequencies -- 1219.2355 1232.4374 1246.4576 Red. masses -- 1.1973 1.2289 1.3703 Frc consts -- 1.0486 1.0998 1.2544 IR Inten -- 55.8758 119.5448 291.7970 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 0.05 -0.04 0.00 10 1 0.15 -0.22 0.00 -0.25 0.44 0.00 -0.21 0.26 0.00 11 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 -0.21 -0.26 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.05 0.04 0.00 13 1 -0.39 -0.14 0.18 0.14 0.16 -0.16 -0.39 -0.09 0.15 14 1 0.39 -0.14 -0.18 0.14 -0.16 -0.16 -0.39 0.09 0.15 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 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 -0.39 -0.14 -0.18 0.14 0.16 0.16 -0.39 -0.09 -0.15 19 1 0.39 -0.14 0.18 0.14 -0.16 0.16 -0.39 0.09 -0.15 37 38 39 A A A Frequencies -- 1256.0958 1288.6220 1374.3365 Red. masses -- 1.9390 1.5775 3.9683 Frc consts -- 1.8025 1.5434 4.4162 IR Inten -- 51.9261 0.2383 58.1377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 -0.01 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.01 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.48 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.48 0.09 0.00 13 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 14 1 -0.03 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 15 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 18 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 19 1 -0.03 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 40 41 42 A A A Frequencies -- 1498.3632 1519.2194 1642.0483 Red. masses -- 5.1515 5.5943 10.3481 Frc consts -- 6.8142 7.6074 16.4393 IR Inten -- 6.2100 78.3739 0.7412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.29 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.07 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.07 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 13 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 14 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 19 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 43 44 45 A A A Frequencies -- 1660.0079 2657.8711 2659.1748 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4277 4.5120 4.5218 IR Inten -- 2.6594 0.0004 326.2643 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 8 6 0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 0.03 0.07 0.32 0.38 -0.07 -0.32 -0.38 14 1 -0.03 -0.02 -0.03 -0.07 0.32 -0.38 -0.07 0.32 -0.38 15 16 0.00 0.01 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 0.03 -0.02 -0.03 -0.07 -0.32 0.38 0.07 0.32 -0.38 19 1 -0.03 -0.02 0.03 0.07 -0.32 -0.38 0.07 -0.32 -0.38 46 47 48 A A A Frequencies -- 2740.0805 2745.4390 2747.2005 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 266.3801 24.1865 4.3546 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 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 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 8 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 9 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 10 1 -0.06 -0.03 0.00 0.02 0.01 0.00 0.55 0.32 0.00 11 1 0.06 -0.03 0.00 0.02 -0.01 0.00 -0.55 0.32 0.00 12 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 13 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 14 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 0.06 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 -0.06 -0.29 0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 19 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.06 49 50 51 A A A Frequencies -- 2753.8324 2758.2999 2767.5531 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.7028 331.1399 81.6016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 14 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 19 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.036852670.392333007.97368 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52752 0.67583 0.59999 Zero-point vibrational energy 357595.8 (Joules/Mol) 85.46745 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.22 183.94 331.52 378.98 429.81 (Kelvin) 430.60 467.50 581.25 647.48 654.59 713.45 770.01 844.48 917.87 1146.05 1148.01 1186.41 1223.04 1258.39 1273.41 1295.17 1313.93 1376.16 1415.22 1479.70 1490.66 1514.17 1548.54 1635.78 1649.48 1705.98 1732.61 1739.64 1754.21 1773.20 1793.37 1807.24 1854.04 1977.36 2155.81 2185.82 2362.54 2388.38 3824.08 3825.95 3942.36 3950.07 3952.60 3962.15 3968.57 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.336 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176795D-46 -46.752531 -107.651680 Total V=0 0.786089D+16 15.895472 36.600677 Vib (Bot) 0.240893D-60 -60.618176 -139.578509 Vib (Bot) 1 0.400700D+01 0.602819 1.388043 Vib (Bot) 2 0.159552D+01 0.202901 0.467198 Vib (Bot) 3 0.854622D+00 -0.068226 -0.157096 Vib (Bot) 4 0.736146D+00 -0.133036 -0.306327 Vib (Bot) 5 0.637059D+00 -0.195820 -0.450893 Vib (Bot) 6 0.635691D+00 -0.196754 -0.453043 Vib (Bot) 7 0.576821D+00 -0.238959 -0.550224 Vib (Bot) 8 0.439897D+00 -0.356649 -0.821215 Vib (Bot) 9 0.381060D+00 -0.419006 -0.964798 Vib (Bot) 10 0.375402D+00 -0.425503 -0.979757 Vib (Bot) 11 0.332656D+00 -0.478005 -1.100647 Vib (Bot) 12 0.297383D+00 -0.526684 -1.212735 Vib (Bot) 13 0.257810D+00 -0.588700 -1.355532 Vib (V=0) 0.107109D+03 2.029827 4.673848 Vib (V=0) 1 0.453808D+01 0.656872 1.512503 Vib (V=0) 2 0.217203D+01 0.336865 0.775661 Vib (V=0) 3 0.149014D+01 0.173227 0.398871 Vib (V=0) 4 0.138989D+01 0.142982 0.329227 Vib (V=0) 5 0.130984D+01 0.117219 0.269907 Vib (V=0) 6 0.130877D+01 0.116862 0.269085 Vib (V=0) 7 0.126336D+01 0.101528 0.233777 Vib (V=0) 8 0.116596D+01 0.066685 0.153549 Vib (V=0) 9 0.112865D+01 0.052561 0.121027 Vib (V=0) 10 0.112524D+01 0.051246 0.117998 Vib (V=0) 11 0.110055D+01 0.041610 0.095810 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857297D+06 5.933131 13.661540 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001214 -0.000000174 -0.000001925 2 6 -0.000001200 0.000000193 -0.000001925 3 6 0.000004663 0.000000057 0.000000165 4 6 -0.000003573 0.000004544 -0.000005036 5 6 -0.000003596 -0.000004574 -0.000005017 6 6 0.000004722 -0.000000050 0.000000154 7 6 -0.000000561 0.000001529 -0.000010132 8 6 -0.000000535 -0.000001524 -0.000010135 9 1 -0.000000354 -0.000000366 -0.000000815 10 1 -0.000000267 -0.000000507 0.000003374 11 1 -0.000000276 0.000000509 0.000003373 12 1 -0.000000349 0.000000370 -0.000000816 13 1 0.000008941 0.000005576 0.000007069 14 1 0.000008941 -0.000005577 0.000007069 15 16 -0.000007347 -0.000000026 -0.000147114 16 8 0.000039957 0.000000008 0.000071350 17 8 -0.000031646 0.000000008 0.000070847 18 1 -0.000008152 -0.000006225 0.000009756 19 1 -0.000008154 0.000006227 0.000009757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147114 RMS 0.000024969 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081352 RMS 0.000011126 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07698 0.07738 Eigenvalues --- 0.08942 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22425 0.24284 0.25033 Eigenvalues --- 0.25134 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28309 0.28531 0.36961 0.39097 0.46345 Eigenvalues --- 0.46736 0.51631 0.52343 0.53748 0.54470 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 64.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007873 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 0.00000 0.00000 0.00000 2.68187 R2 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00001 0.00001 2.63767 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R14 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R15 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R16 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R17 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R18 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R19 2.73357 -0.00008 0.00000 -0.00019 -0.00019 2.73338 R20 2.73319 0.00008 0.00000 0.00018 0.00018 2.73338 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A8 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A9 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A12 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A15 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A17 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A18 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A19 1.94739 0.00000 0.00000 -0.00007 -0.00007 1.94732 A20 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A21 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A22 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A24 1.95951 0.00000 0.00000 -0.00012 -0.00012 1.95940 A25 1.94739 0.00000 0.00000 -0.00007 -0.00007 1.94732 A26 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A27 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A28 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A30 1.95951 0.00000 0.00000 -0.00012 -0.00012 1.95940 A31 1.72158 0.00000 0.00000 0.00000 0.00000 1.72158 A32 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A33 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A34 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A35 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A36 2.07465 0.00000 0.00000 -0.00003 -0.00003 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14154 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D3 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D6 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D7 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D8 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D9 2.12951 0.00000 0.00000 0.00007 0.00007 2.12959 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -2.12966 0.00000 0.00000 0.00008 0.00008 -2.12959 D12 -1.01214 0.00000 0.00000 0.00013 0.00013 -1.01201 D13 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D14 1.01187 0.00000 0.00000 0.00013 0.00013 1.01201 D15 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D16 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D17 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D18 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D19 -2.12951 0.00000 0.00000 -0.00007 -0.00007 -2.12959 D20 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D21 2.12966 0.00000 0.00000 -0.00008 -0.00008 2.12959 D22 1.01214 0.00000 0.00000 -0.00013 -0.00013 1.01201 D23 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D24 -1.01187 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D25 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D26 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D27 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D28 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 0.00000 0.00008 0.00008 -3.14159 D31 -3.14151 0.00000 0.00000 -0.00008 -0.00008 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D35 -3.14149 0.00000 0.00000 -0.00010 -0.00010 3.14159 D36 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D37 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D38 1.99171 0.00000 0.00000 0.00019 0.00019 1.99189 D39 -1.99206 0.00000 0.00000 0.00016 0.00016 -1.99189 D40 -2.12180 0.00000 0.00000 0.00005 0.00005 -2.12175 D41 -0.13006 0.00000 0.00000 0.00020 0.00020 -0.12985 D42 2.16936 0.00000 0.00000 0.00018 0.00018 2.16954 D43 2.12169 0.00000 0.00000 0.00005 0.00005 2.12175 D44 -2.16975 0.00000 0.00000 0.00021 0.00021 -2.16954 D45 0.12967 0.00000 0.00000 0.00018 0.00018 0.12985 D46 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D47 -1.99171 0.00000 0.00000 -0.00019 -0.00019 -1.99189 D48 1.99206 0.00000 0.00000 -0.00016 -0.00016 1.99189 D49 2.12180 0.00000 0.00000 -0.00005 -0.00005 2.12175 D50 0.13006 0.00000 0.00000 -0.00021 -0.00021 0.12985 D51 -2.16936 0.00000 0.00000 -0.00018 -0.00018 -2.16954 D52 -2.12169 0.00000 0.00000 -0.00005 -0.00005 -2.12175 D53 2.16975 0.00000 0.00000 -0.00021 -0.00021 2.16954 D54 -0.12967 0.00000 0.00000 -0.00018 -0.00018 -0.12985 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000305 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-2.264267D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,18) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,19) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4465 -DE/DX = -0.0001 ! ! R20 R(15,17) 1.4463 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4122 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1874 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.577 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2566 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.5692 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2587 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0913 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2717 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.577 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2566 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5692 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2587 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0913 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2717 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3527 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.364 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3527 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.364 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9968 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0032 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9987 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0023 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0121 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0014 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0207 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9913 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -180.0019 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.976 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0013 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9977 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0121 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -0.0014 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0207 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9913 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 180.0019 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.976 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9943 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.9987 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0058 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -180.0045 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.9955 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0013 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0057 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0058 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.002 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1163 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1365 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5701 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.4518 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.2954 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.5641 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -124.3176 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 7.4295 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 0.002 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1163 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.1366 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5701 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4518 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.2953 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.5641 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 124.3176 -DE/DX = 0.0 ! ! 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MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 19 11:26:59 2017.