Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8764. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product min.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 -1.48607 -1.43963 0. C -0.25445 -1.76014 0.57159 C 0.79584 -0.82764 0.55877 C 0.60306 0.43189 -0.04004 C -0.63735 0.7405 -0.61906 C -1.67897 -0.18781 -0.59573 H 2.22148 -2.24705 1.35889 H -2.29673 -2.16682 0.01203 H -0.10487 -2.73907 1.02322 C 2.12022 -1.17024 1.13758 C 1.68876 1.46775 -0.06338 H -0.78928 1.70901 -1.09448 H -2.63832 0.05869 -1.04679 H 1.66106 2.09078 0.85644 O 3.03238 0.96749 -0.10881 O 3.13929 -1.34878 -1.31256 S 3.41679 -0.65888 -0.05761 H 1.61805 2.12583 -0.95528 H 2.29335 -0.63831 2.0917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,10) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,11) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.104 estimate D2E/DX2 ! ! R14 R(10,17) 1.836 estimate D2E/DX2 ! ! R15 R(10,19) 1.106 estimate D2E/DX2 ! ! R16 R(11,14) 1.1113 estimate D2E/DX2 ! ! R17 R(11,15) 1.4345 estimate D2E/DX2 ! ! R18 R(11,18) 1.1107 estimate D2E/DX2 ! ! R19 R(15,17) 1.672 estimate D2E/DX2 ! ! R20 R(16,17) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9467 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9523 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2565 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8653 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.8769 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6985 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6656 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.6146 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5566 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.6716 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.7679 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.439 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9207 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.6398 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9472 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0278 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0235 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.6358 estimate D2E/DX2 ! ! A20 A(3,10,17) 108.1634 estimate D2E/DX2 ! ! A21 A(3,10,19) 111.395 estimate D2E/DX2 ! ! A22 A(7,10,17) 109.7174 estimate D2E/DX2 ! ! A23 A(7,10,19) 106.3687 estimate D2E/DX2 ! ! A24 A(17,10,19) 108.486 estimate D2E/DX2 ! ! A25 A(4,11,14) 110.8584 estimate D2E/DX2 ! ! A26 A(4,11,15) 115.9381 estimate D2E/DX2 ! ! A27 A(4,11,18) 112.049 estimate D2E/DX2 ! ! A28 A(14,11,15) 104.1862 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.3236 estimate D2E/DX2 ! ! A30 A(15,11,18) 103.936 estimate D2E/DX2 ! ! A31 A(11,15,17) 123.6157 estimate D2E/DX2 ! ! A32 A(10,17,15) 97.3824 estimate D2E/DX2 ! ! A33 A(10,17,16) 107.0954 estimate D2E/DX2 ! ! A34 A(15,17,16) 112.9526 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.3192 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.2663 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.949 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.3635 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0613 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.6191 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.5686 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0107 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.3127 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -178.6238 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.2728 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.9617 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0712 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.2094 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 178.2577 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -2.4616 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 11.8077 estimate D2E/DX2 ! ! D18 D(2,3,10,17) 133.2415 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -107.6191 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -166.5048 estimate D2E/DX2 ! ! D21 D(4,3,10,17) -45.071 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 74.0684 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.452 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.2768 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -178.8496 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 1.4216 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -87.5482 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 30.9396 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 150.0143 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 91.738 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -149.7742 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -30.6995 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.4485 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.9936 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.281 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.2768 estimate D2E/DX2 ! ! D37 D(3,10,17,15) 59.2822 estimate D2E/DX2 ! ! D38 D(3,10,17,16) -57.542 estimate D2E/DX2 ! ! D39 D(7,10,17,15) -177.4972 estimate D2E/DX2 ! ! D40 D(7,10,17,16) 65.6786 estimate D2E/DX2 ! ! D41 D(19,10,17,15) -61.6816 estimate D2E/DX2 ! ! D42 D(19,10,17,16) -178.5058 estimate D2E/DX2 ! ! D43 D(4,11,15,17) -3.2084 estimate D2E/DX2 ! ! D44 D(14,11,15,17) 118.8884 estimate D2E/DX2 ! ! D45 D(18,11,15,17) -126.6307 estimate D2E/DX2 ! ! D46 D(11,15,17,10) -37.3997 estimate D2E/DX2 ! ! D47 D(11,15,17,16) 74.7345 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486068 -1.439628 0.000000 2 6 0 -0.254453 -1.760138 0.571590 3 6 0 0.795842 -0.827639 0.558765 4 6 0 0.603065 0.431890 -0.040042 5 6 0 -0.637351 0.740498 -0.619060 6 6 0 -1.678968 -0.187811 -0.595733 7 1 0 2.221482 -2.247052 1.358894 8 1 0 -2.296731 -2.166819 0.012032 9 1 0 -0.104867 -2.739074 1.023216 10 6 0 2.120220 -1.170239 1.137582 11 6 0 1.688757 1.467755 -0.063381 12 1 0 -0.789283 1.709007 -1.094479 13 1 0 -2.638323 0.058690 -1.046789 14 1 0 1.661062 2.090784 0.856436 15 8 0 3.032384 0.967495 -0.108811 16 8 0 3.139286 -1.348783 -1.312560 17 16 0 3.416790 -0.658881 -0.057612 18 1 0 1.618047 2.125831 -0.955280 19 1 0 2.293347 -0.638310 2.091697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.427728 1.404578 0.000000 4 C 2.805113 2.431958 1.407887 0.000000 5 C 2.420022 2.795968 2.429067 1.403258 0.000000 6 C 1.399698 2.421590 2.804805 2.429094 1.395445 7 H 4.030441 2.643329 2.165038 3.428269 4.583741 8 H 1.089094 2.156245 3.414136 3.894203 3.406510 9 H 2.154820 1.088420 2.163464 3.418581 3.884331 10 C 3.791039 2.511454 1.485389 2.501075 3.786939 11 C 4.305393 3.820804 2.540314 1.500763 2.499692 12 H 3.405480 3.885460 3.417661 2.163677 1.089549 13 H 2.160652 3.407363 3.893183 3.414588 2.156781 14 H 4.806425 4.310445 3.058497 2.162166 3.046812 15 O 5.120790 4.325069 2.944535 2.488613 3.711986 16 O 4.808843 3.903421 3.043876 3.350002 4.371387 17 S 4.964967 3.884159 2.697734 3.017804 4.325453 18 H 4.822923 4.575843 3.419260 2.176531 2.668148 19 H 4.393323 3.171830 2.151336 2.923473 4.223542 6 7 8 9 10 6 C 0.000000 7 H 4.824370 0.000000 8 H 2.160436 4.715371 0.000000 9 H 3.407012 2.401388 2.480773 0.000000 10 C 4.289916 1.103974 4.665779 2.724947 0.000000 11 C 3.790233 4.013285 5.394435 4.700552 2.930441 12 H 2.153649 5.543839 4.303347 4.973779 4.662334 13 H 1.088382 5.892492 2.488107 4.304742 5.378241 14 H 4.296113 4.402653 5.874038 5.145274 3.305169 15 O 4.875312 3.625608 6.183688 4.986229 2.637318 16 O 5.007721 2.964105 5.654556 4.232409 2.659618 17 S 5.145700 2.440807 5.909573 4.230539 1.836047 18 H 4.043825 4.984139 5.889654 5.527222 3.936537 19 H 4.817107 1.769242 5.265944 3.362483 1.106009 11 12 13 14 15 11 C 0.000000 12 H 2.694819 0.000000 13 H 4.655768 2.478865 0.000000 14 H 1.111303 3.155315 5.122146 0.000000 15 O 1.434454 4.015784 5.819162 2.018416 0.000000 16 O 3.405491 4.983101 5.952510 4.326697 2.612582 17 S 2.740203 4.936906 6.177198 3.388026 1.671971 18 H 1.110652 2.447112 4.732666 1.812565 2.014597 19 H 3.073337 5.016395 5.887043 3.061635 2.822591 16 17 18 19 16 O 0.000000 17 S 1.458721 0.000000 18 H 3.809824 3.434517 0.000000 19 H 3.579015 2.425299 4.169002 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 2.823431 -0.914147 0.155664 2 6 0 1.609003 -1.421602 -0.306906 3 6 0 0.509642 -0.567288 -0.492358 4 6 0 0.635846 0.804734 -0.202922 5 6 0 1.859736 1.302798 0.269476 6 6 0 2.950166 0.449680 0.443883 7 1 0 -0.839633 -2.205290 -0.921076 8 1 0 3.672362 -1.581272 0.298444 9 1 0 1.511207 -2.484776 -0.518457 10 6 0 -0.796237 -1.102702 -0.955384 11 6 0 -0.504438 1.760063 -0.401384 12 1 0 1.960525 2.361457 0.506541 13 1 0 3.896326 0.843233 0.810589 14 1 0 -0.513948 2.154492 -1.440292 15 8 0 -1.818724 1.214575 -0.220407 16 8 0 -1.795274 -0.763583 1.486029 17 16 0 -2.114369 -0.397429 0.110537 18 1 0 -0.466383 2.609025 0.313713 19 1 0 -1.001445 -0.815154 -2.003459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720935 0.7881610 0.6593768 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 344.5167201021 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) = -0.772089829393E-01 A.U. after 22 cycles NFock= 21 Conv=0.49D-08 -V/T= 0.9978 ********************************************************************** 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 -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57989 -0.56725 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111151 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111325 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125198 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164446 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810779 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854431 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846205 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609073 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010966 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 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 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850091 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860757 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.585866 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.675153 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.777251 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853552 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.807119 Mulliken charges: 1 1 C -0.111151 2 C -0.194253 3 C 0.100500 4 C -0.111325 5 C -0.125198 6 C -0.164446 7 H 0.189221 8 H 0.145569 9 H 0.153795 10 C -0.609073 11 C -0.010966 12 H 0.147115 13 H 0.149909 14 H 0.139243 15 O -0.585866 16 O -0.675153 17 S 1.222749 18 H 0.146448 19 H 0.192881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034419 2 C -0.040458 3 C 0.100500 4 C -0.111325 5 C 0.021917 6 C -0.014537 10 C -0.226970 11 C 0.274725 15 O -0.585866 16 O -0.675153 17 S 1.222749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6184 Y= 0.1599 Z= -3.7743 Tot= 3.8279 N-N= 3.445167201021D+02 E-N=-6.173554476723D+02 KE=-3.445379230148D+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 -0.000059165 0.000035076 0.000098691 2 6 -0.000042358 0.000026091 0.000033641 3 6 -0.000020514 -0.000042792 -0.000045742 4 6 0.000026870 -0.000000879 -0.000070205 5 6 -0.000028129 -0.000038221 -0.000018285 6 6 -0.000033900 0.000034050 0.000064416 7 1 -0.000002069 0.000006856 -0.000018177 8 1 0.000002411 0.000013738 0.000014383 9 1 -0.000003359 0.000005669 0.000004301 10 6 -0.000013820 -0.000084291 -0.000065580 11 6 0.000133925 0.000024528 -0.000184927 12 1 -0.000001921 -0.000005804 -0.000002728 13 1 0.000000931 0.000004979 0.000011021 14 1 0.000021133 -0.000099233 -0.000211208 15 8 -0.000216579 0.000118115 0.000249260 16 8 0.000108916 0.000198100 -0.000023275 17 16 0.000073951 -0.000019714 0.000052917 18 1 0.000058575 -0.000153934 0.000127443 19 1 -0.000004899 -0.000022335 -0.000015947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249260 RMS 0.000082167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263285 RMS 0.000093706 Search for a local minimum. Step number 1 out of a maximum of 111 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 --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04493 0.05771 0.06619 0.07164 Eigenvalues --- 0.08011 0.09314 0.10238 0.12345 0.12453 Eigenvalues --- 0.15147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21046 0.21783 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32462 0.32531 Eigenvalues --- 0.33026 0.33108 0.33246 0.34865 0.34918 Eigenvalues --- 0.34996 0.35000 0.37455 0.39568 0.40418 Eigenvalues --- 0.41478 0.44352 0.45263 0.45801 0.46253 Eigenvalues --- 0.92148 RFO step: Lambda=-2.13664118D-05 EMin= 1.07667666D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00689545 RMS(Int)= 0.00002379 Iteration 2 RMS(Cart)= 0.00002892 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 0.00001 0.00000 -0.00002 -0.00002 2.63635 R2 2.64505 0.00000 0.00000 -0.00011 -0.00011 2.64493 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65427 0.00003 0.00000 0.00012 0.00012 2.65438 R5 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05680 R6 2.66052 -0.00002 0.00000 0.00021 0.00021 2.66074 R7 2.80698 0.00007 0.00000 0.00040 0.00040 2.80737 R8 2.65177 0.00003 0.00000 0.00012 0.00012 2.65189 R9 2.83603 0.00001 0.00000 0.00006 0.00006 2.83609 R10 2.63701 0.00000 0.00000 -0.00006 -0.00006 2.63695 R11 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R12 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R14 3.46963 0.00010 0.00000 0.00051 0.00051 3.47013 R15 2.09005 -0.00003 0.00000 -0.00008 -0.00008 2.08998 R16 2.10006 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R17 2.71072 -0.00023 0.00000 -0.00075 -0.00075 2.70998 R18 2.09883 -0.00020 0.00000 -0.00061 -0.00061 2.09822 R19 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R20 2.75658 -0.00009 0.00000 -0.00010 -0.00010 2.75648 A1 2.09614 0.00000 0.00000 -0.00009 -0.00009 2.09605 A2 2.09346 0.00000 0.00000 0.00005 0.00005 2.09351 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A4 2.09887 0.00001 0.00000 0.00031 0.00031 2.09918 A5 2.09204 -0.00001 0.00000 -0.00015 -0.00015 2.09189 A6 2.09225 0.00000 0.00000 -0.00014 -0.00014 2.09211 A7 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A8 2.10601 0.00008 0.00000 -0.00063 -0.00063 2.10538 A9 2.08767 -0.00007 0.00000 0.00101 0.00099 2.08866 A10 2.08666 0.00000 0.00000 -0.00016 -0.00016 2.08649 A11 2.12357 -0.00007 0.00000 0.00072 0.00071 2.12428 A12 2.07289 0.00007 0.00000 -0.00061 -0.00061 2.07229 A13 2.10206 0.00001 0.00000 0.00028 0.00028 2.10234 A14 2.09301 0.00000 0.00000 -0.00011 -0.00011 2.09290 A15 2.08811 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A16 2.09347 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A17 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A18 2.09481 0.00000 0.00000 0.00005 0.00005 2.09485 A19 1.96586 -0.00005 0.00000 -0.00012 -0.00012 1.96575 A20 1.88781 0.00022 0.00000 0.00291 0.00291 1.89071 A21 1.94421 -0.00007 0.00000 -0.00113 -0.00113 1.94308 A22 1.91493 0.00005 0.00000 0.00036 0.00036 1.91529 A23 1.85648 0.00003 0.00000 -0.00052 -0.00052 1.85596 A24 1.89344 -0.00018 0.00000 -0.00164 -0.00164 1.89180 A25 1.93484 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A26 2.02350 0.00023 0.00000 0.00176 0.00175 2.02525 A27 1.95562 0.00004 0.00000 0.00049 0.00049 1.95611 A28 1.81839 -0.00017 0.00000 -0.00132 -0.00132 1.81708 A29 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A30 1.81403 -0.00003 0.00000 0.00006 0.00007 1.81409 A31 2.15750 0.00002 0.00000 0.00045 0.00044 2.15795 A32 1.69964 -0.00009 0.00000 0.00057 0.00056 1.70021 A33 1.86917 0.00026 0.00000 0.00175 0.00175 1.87092 A34 1.97140 -0.00016 0.00000 -0.00119 -0.00119 1.97021 D1 0.00557 0.00007 0.00000 0.00246 0.00247 0.00804 D2 -3.12879 0.00000 0.00000 -0.00069 -0.00069 -3.12948 D3 3.14070 0.00005 0.00000 0.00208 0.00208 -3.14040 D4 0.00634 -0.00002 0.00000 -0.00107 -0.00107 0.00527 D5 0.00107 -0.00002 0.00000 -0.00083 -0.00083 0.00023 D6 3.13494 -0.00002 0.00000 -0.00033 -0.00033 3.13462 D7 -3.13406 0.00000 0.00000 -0.00045 -0.00045 -3.13451 D8 -0.00019 0.00000 0.00000 0.00006 0.00006 -0.00013 D9 -0.00546 -0.00004 0.00000 -0.00136 -0.00136 -0.00682 D10 -3.11757 -0.00008 0.00000 -0.00621 -0.00620 -3.12378 D11 3.12890 0.00002 0.00000 0.00179 0.00179 3.13069 D12 0.01678 -0.00002 0.00000 -0.00305 -0.00305 0.01373 D13 -0.00124 -0.00003 0.00000 -0.00135 -0.00135 -0.00260 D14 3.12779 -0.00008 0.00000 -0.00625 -0.00625 3.12155 D15 3.11118 0.00001 0.00000 0.00342 0.00342 3.11460 D16 -0.04296 -0.00004 0.00000 -0.00148 -0.00148 -0.04444 D17 0.20608 0.00006 0.00000 0.00930 0.00931 0.21539 D18 2.32550 0.00024 0.00000 0.01168 0.01168 2.33719 D19 -1.87831 0.00011 0.00000 0.01084 0.01084 -1.86747 D20 -2.90606 0.00002 0.00000 0.00448 0.00448 -2.90157 D21 -0.78664 0.00020 0.00000 0.00686 0.00686 -0.77977 D22 1.29274 0.00007 0.00000 0.00602 0.00602 1.29875 D23 0.00789 0.00008 0.00000 0.00299 0.00299 0.01088 D24 -3.12897 0.00000 0.00000 -0.00065 -0.00065 -3.12962 D25 -3.12151 0.00013 0.00000 0.00773 0.00773 -3.11379 D26 0.02481 0.00005 0.00000 0.00409 0.00409 0.02890 D27 -1.52800 -0.00003 0.00000 -0.00559 -0.00559 -1.53360 D28 0.54000 -0.00017 0.00000 -0.00679 -0.00679 0.53321 D29 2.61824 -0.00001 0.00000 -0.00503 -0.00503 2.61321 D30 1.60113 -0.00009 0.00000 -0.01045 -0.01045 1.59068 D31 -2.61405 -0.00022 0.00000 -0.01164 -0.01165 -2.62570 D32 -0.53581 -0.00006 0.00000 -0.00988 -0.00989 -0.54569 D33 -0.00783 -0.00005 0.00000 -0.00190 -0.00190 -0.00973 D34 3.14148 -0.00006 0.00000 -0.00241 -0.00241 3.13907 D35 3.12904 0.00002 0.00000 0.00173 0.00173 3.13077 D36 -0.00483 0.00002 0.00000 0.00122 0.00122 -0.00361 D37 1.03467 -0.00014 0.00000 -0.00479 -0.00480 1.02987 D38 -1.00430 -0.00001 0.00000 -0.00426 -0.00426 -1.00856 D39 -3.09791 -0.00003 0.00000 -0.00284 -0.00284 -3.10075 D40 1.14631 0.00010 0.00000 -0.00231 -0.00231 1.14399 D41 -1.07655 -0.00007 0.00000 -0.00419 -0.00418 -1.08073 D42 -3.11551 0.00006 0.00000 -0.00366 -0.00365 -3.11917 D43 -0.05600 0.00021 0.00000 0.00859 0.00859 -0.04740 D44 2.07499 0.00010 0.00000 0.00754 0.00754 2.08253 D45 -2.21012 0.00004 0.00000 0.00684 0.00684 -2.20329 D46 -0.65275 -0.00001 0.00000 -0.00280 -0.00280 -0.65555 D47 1.30436 0.00019 0.00000 -0.00090 -0.00090 1.30346 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036064 0.001800 NO RMS Displacement 0.006894 0.001200 NO Predicted change in Energy=-1.071596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489233 -1.437724 0.004264 2 6 0 -0.255807 -1.760612 0.570566 3 6 0 0.796388 -0.830225 0.553819 4 6 0 0.603922 0.429344 -0.045270 5 6 0 -0.637441 0.739016 -0.621837 6 6 0 -1.681355 -0.186500 -0.592828 7 1 0 2.221716 -2.251544 1.351356 8 1 0 -2.301760 -2.162708 0.021178 9 1 0 -0.107149 -2.738923 1.023835 10 6 0 2.119937 -1.173906 1.134425 11 6 0 1.688177 1.466803 -0.066454 12 1 0 -0.789395 1.707690 -1.096900 13 1 0 -2.641998 0.061888 -1.040076 14 1 0 1.653313 2.092816 0.850633 15 8 0 3.033345 0.970925 -0.100342 16 8 0 3.158370 -1.339717 -1.310510 17 16 0 3.422922 -0.654073 -0.050504 18 1 0 1.621856 2.121552 -0.960736 19 1 0 2.288429 -0.646534 2.091847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395096 0.000000 3 C 2.427988 1.404640 0.000000 4 C 2.805297 2.431932 1.408000 0.000000 5 C 2.419864 2.795641 2.429105 1.403321 0.000000 6 C 1.399639 2.421466 2.805065 2.429316 1.395413 7 H 4.030893 2.643628 2.165127 3.428554 4.583854 8 H 1.089078 2.156254 3.414343 3.894373 3.406381 9 H 2.154716 1.088414 2.163428 3.418556 3.884006 10 C 3.791170 2.511239 1.485599 2.502078 3.787726 11 C 4.305485 3.821135 2.540937 1.500792 2.499325 12 H 3.405284 3.885135 3.417688 2.163661 1.089543 13 H 2.160636 3.407283 3.893439 3.414771 2.156774 14 H 4.801734 4.309534 3.060489 2.161251 3.041135 15 O 5.125060 4.327809 2.945513 2.489666 3.714891 16 O 4.830988 3.920740 3.051927 3.354938 4.382189 17 S 4.974572 3.891427 2.700910 3.020029 4.330550 18 H 4.824783 4.576210 3.418810 2.176656 2.670334 19 H 4.388019 3.166797 2.150688 2.926148 4.224281 6 7 8 9 10 6 C 0.000000 7 H 4.824751 0.000000 8 H 2.160395 4.715835 0.000000 9 H 3.406844 2.401754 2.480657 0.000000 10 C 4.290478 1.103958 4.665668 2.724229 0.000000 11 C 3.790016 4.015091 5.394500 4.701070 2.932895 12 H 2.153517 5.544031 4.303177 4.973464 4.663328 13 H 1.088376 5.892930 2.488142 4.304617 5.378817 14 H 4.289392 4.409907 5.868568 5.145380 3.312061 15 O 4.879608 3.626359 6.188520 4.988933 2.638042 16 O 5.026720 2.965515 5.680117 4.250948 2.661493 17 S 5.154258 2.441316 5.920566 4.238184 1.836315 18 H 4.046438 4.982928 5.891842 5.527404 3.936728 19 H 4.814384 1.768852 5.258925 3.355226 1.105969 11 12 13 14 15 11 C 0.000000 12 H 2.694106 0.000000 13 H 4.655334 2.478715 0.000000 14 H 1.110927 3.147703 5.113624 0.000000 15 O 1.434057 4.018618 5.823999 2.016800 0.000000 16 O 3.403776 4.991710 5.973432 4.326433 2.611361 17 S 2.740019 4.941304 6.186687 3.389537 1.671787 18 H 1.110331 2.450297 4.735922 1.811871 2.014081 19 H 3.079733 5.018314 5.883869 3.073763 2.824317 16 17 18 19 16 O 0.000000 17 S 1.458667 0.000000 18 H 3.803103 3.431684 0.000000 19 H 3.579571 2.424211 4.174312 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 2.829063 -0.912921 0.154414 2 6 0 1.613028 -1.422995 -0.300973 3 6 0 0.511664 -0.570649 -0.484052 4 6 0 0.637269 0.802212 -0.197797 5 6 0 1.861990 1.302262 0.270517 6 6 0 2.954774 0.451352 0.440675 7 1 0 -0.836855 -2.211273 -0.905505 8 1 0 3.679901 -1.578381 0.293437 9 1 0 1.516344 -2.486447 -0.511609 10 6 0 -0.793277 -1.108958 -0.947038 11 6 0 -0.501936 1.757886 -0.400959 12 1 0 1.962572 2.361612 0.504535 13 1 0 3.902064 0.847061 0.802086 14 1 0 -0.504698 2.153624 -1.439006 15 8 0 -1.817884 1.214017 -0.230634 16 8 0 -1.812070 -0.753840 1.485964 17 16 0 -2.118320 -0.395841 0.105472 18 1 0 -0.468168 2.605738 0.315170 19 1 0 -0.993851 -0.829033 -1.998028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9767312 0.7856627 0.6574052 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 344.4170568254 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:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001479 0.000730 0.000226 Ang= 0.19 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) = -0.772252116126E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9978 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 0.000002526 -0.000041275 -0.000033022 2 6 -0.000027396 0.000082850 0.000169897 3 6 0.000059700 0.000052829 -0.000009039 4 6 0.000050726 -0.000150715 0.000101755 5 6 -0.000023388 0.000087719 0.000164403 6 6 -0.000006326 0.000004368 -0.000017732 7 1 0.000010460 -0.000004117 -0.000103670 8 1 -0.000001971 0.000008124 0.000021170 9 1 0.000019960 -0.000027853 -0.000050379 10 6 -0.000012000 0.000057236 -0.000310610 11 6 0.000099317 -0.000059325 -0.000288200 12 1 0.000028015 -0.000022214 -0.000076659 13 1 0.000002572 0.000002664 -0.000004057 14 1 -0.000040188 0.000079723 0.000000406 15 8 -0.000088555 0.000007520 0.000296220 16 8 -0.000010263 0.000130386 0.000042675 17 16 -0.000024562 -0.000133830 0.000083201 18 1 -0.000031690 -0.000086752 -0.000048180 19 1 -0.000006937 0.000012663 0.000061821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310610 RMS 0.000093517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178367 RMS 0.000057096 Search for a local minimum. Step number 2 out of a maximum of 111 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= -1.62D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 5.0454D-01 1.1263D-01 Trust test= 1.51D+00 RLast= 3.75D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09339 0.10253 0.12377 0.12478 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21104 0.21693 0.22000 0.22644 0.23617 Eigenvalues --- 0.24407 0.24776 0.31305 0.32504 0.32656 Eigenvalues --- 0.33033 0.33246 0.34524 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37596 0.39524 0.40650 Eigenvalues --- 0.41477 0.44349 0.45288 0.45804 0.46259 Eigenvalues --- 0.92109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44463820D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08272 -1.08272 Iteration 1 RMS(Cart)= 0.01383946 RMS(Int)= 0.00010893 Iteration 2 RMS(Cart)= 0.00012938 RMS(Int)= 0.00002390 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 0.00000 -0.00002 -0.00004 -0.00005 2.63630 R2 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64479 R3 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R4 2.65438 -0.00002 0.00013 -0.00004 0.00008 2.65447 R5 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05683 R6 2.66074 -0.00015 0.00023 -0.00030 -0.00008 2.66065 R7 2.80737 -0.00015 0.00043 -0.00068 -0.00025 2.80713 R8 2.65189 -0.00002 0.00013 -0.00004 0.00008 2.65198 R9 2.83609 -0.00003 0.00006 -0.00010 -0.00005 2.83603 R10 2.63695 0.00001 -0.00007 -0.00002 -0.00008 2.63687 R11 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R12 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R13 2.08618 -0.00002 -0.00003 -0.00009 -0.00013 2.08605 R14 3.47013 -0.00018 0.00055 -0.00171 -0.00116 3.46897 R15 2.08998 0.00006 -0.00008 0.00038 0.00030 2.09028 R16 2.09935 0.00005 -0.00077 0.00040 -0.00037 2.09897 R17 2.70998 -0.00007 -0.00081 -0.00048 -0.00129 2.70868 R18 2.09822 -0.00001 -0.00066 0.00002 -0.00064 2.09758 R19 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 R20 2.75648 -0.00010 -0.00011 -0.00020 -0.00031 2.75617 A1 2.09605 -0.00002 -0.00010 -0.00020 -0.00030 2.09575 A2 2.09351 0.00001 0.00005 0.00005 0.00010 2.09362 A3 2.09360 0.00001 0.00005 0.00015 0.00020 2.09380 A4 2.09918 -0.00001 0.00033 0.00034 0.00066 2.09984 A5 2.09189 0.00000 -0.00016 -0.00017 -0.00033 2.09157 A6 2.09211 0.00000 -0.00015 -0.00018 -0.00033 2.09177 A7 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A8 2.10538 -0.00001 -0.00068 -0.00153 -0.00217 2.10321 A9 2.08866 -0.00002 0.00108 0.00168 0.00268 2.09135 A10 2.08649 0.00002 -0.00018 -0.00009 -0.00025 2.08624 A11 2.12428 0.00003 0.00076 0.00185 0.00253 2.12680 A12 2.07229 -0.00005 -0.00066 -0.00175 -0.00235 2.06993 A13 2.10234 -0.00001 0.00030 0.00028 0.00057 2.10291 A14 2.09290 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A15 2.08795 0.00001 -0.00017 -0.00009 -0.00026 2.08769 A16 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A17 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A18 2.09485 0.00000 0.00005 0.00002 0.00007 2.09492 A19 1.96575 -0.00005 -0.00013 -0.00122 -0.00134 1.96441 A20 1.89071 0.00015 0.00315 0.00352 0.00661 1.89733 A21 1.94308 -0.00004 -0.00122 -0.00053 -0.00174 1.94135 A22 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A23 1.85596 0.00005 -0.00056 0.00021 -0.00036 1.85560 A24 1.89180 -0.00007 -0.00177 -0.00066 -0.00243 1.88937 A25 1.93394 -0.00006 -0.00098 -0.00102 -0.00198 1.93196 A26 2.02525 0.00004 0.00190 0.00148 0.00328 2.02853 A27 1.95611 -0.00003 0.00053 -0.00083 -0.00028 1.95583 A28 1.81708 -0.00004 -0.00143 -0.00016 -0.00156 1.81552 A29 1.90786 0.00002 -0.00021 -0.00002 -0.00023 1.90763 A30 1.81409 0.00006 0.00007 0.00063 0.00074 1.81483 A31 2.15795 -0.00002 0.00048 0.00031 0.00068 2.15863 A32 1.70021 -0.00002 0.00061 0.00036 0.00090 1.70110 A33 1.87092 0.00005 0.00190 0.00050 0.00240 1.87332 A34 1.97021 -0.00011 -0.00128 -0.00199 -0.00327 1.96694 D1 0.00804 0.00000 0.00267 -0.00100 0.00167 0.00971 D2 -3.12948 0.00004 -0.00074 0.00320 0.00246 -3.12701 D3 -3.14040 -0.00001 0.00225 -0.00104 0.00121 -3.13919 D4 0.00527 0.00003 -0.00116 0.00316 0.00201 0.00728 D5 0.00023 -0.00001 -0.00090 -0.00055 -0.00145 -0.00122 D6 3.13462 -0.00002 -0.00036 -0.00107 -0.00143 3.13319 D7 -3.13451 0.00000 -0.00049 -0.00051 -0.00099 -3.13551 D8 -0.00013 -0.00001 0.00006 -0.00103 -0.00097 -0.00110 D9 -0.00682 0.00001 -0.00147 0.00205 0.00057 -0.00625 D10 -3.12378 0.00004 -0.00672 0.00195 -0.00475 -3.12853 D11 3.13069 -0.00003 0.00194 -0.00216 -0.00022 3.13047 D12 0.01373 0.00000 -0.00330 -0.00225 -0.00554 0.00819 D13 -0.00260 -0.00002 -0.00146 -0.00154 -0.00300 -0.00560 D14 3.12155 -0.00001 -0.00676 -0.00115 -0.00792 3.11363 D15 3.11460 -0.00004 0.00370 -0.00150 0.00221 3.11681 D16 -0.04444 -0.00003 -0.00160 -0.00111 -0.00270 -0.04714 D17 0.21539 0.00005 0.01007 0.00925 0.01933 0.23472 D18 2.33719 0.00008 0.01265 0.00908 0.02175 2.35894 D19 -1.86747 0.00005 0.01173 0.01018 0.02191 -1.84556 D20 -2.90157 0.00007 0.00485 0.00918 0.01405 -2.88753 D21 -0.77977 0.00010 0.00743 0.00901 0.01647 -0.76331 D22 1.29875 0.00008 0.00651 0.01011 0.01662 1.31538 D23 0.01088 0.00001 0.00324 0.00000 0.00324 0.01412 D24 -3.12962 0.00005 -0.00071 0.00449 0.00379 -3.12584 D25 -3.11379 0.00000 0.00837 -0.00041 0.00795 -3.10584 D26 0.02890 0.00004 0.00442 0.00408 0.00849 0.03739 D27 -1.53360 -0.00008 -0.00606 -0.01347 -0.01952 -1.55312 D28 0.53321 -0.00014 -0.00735 -0.01342 -0.02079 0.51242 D29 2.61321 -0.00005 -0.00545 -0.01213 -0.01760 2.59561 D30 1.59068 -0.00007 -0.01131 -0.01307 -0.02437 1.56631 D31 -2.62570 -0.00013 -0.01261 -0.01302 -0.02564 -2.65134 D32 -0.54569 -0.00003 -0.01070 -0.01173 -0.02245 -0.56814 D33 -0.00973 0.00000 -0.00206 0.00105 -0.00102 -0.01075 D34 3.13907 0.00001 -0.00261 0.00157 -0.00104 3.13803 D35 3.13077 -0.00004 0.00187 -0.00343 -0.00156 3.12921 D36 -0.00361 -0.00003 0.00132 -0.00291 -0.00158 -0.00519 D37 1.02987 -0.00007 -0.00519 -0.00489 -0.01011 1.01977 D38 -1.00856 0.00004 -0.00462 -0.00302 -0.00764 -1.01620 D39 -3.10075 -0.00006 -0.00308 -0.00503 -0.00812 -3.10888 D40 1.14399 0.00006 -0.00250 -0.00316 -0.00566 1.13833 D41 -1.08073 -0.00007 -0.00453 -0.00593 -0.01046 -1.09119 D42 -3.11917 0.00005 -0.00396 -0.00406 -0.00800 -3.12717 D43 -0.04740 0.00015 0.00930 0.01793 0.02724 -0.02016 D44 2.08253 0.00008 0.00816 0.01742 0.02557 2.10810 D45 -2.20329 0.00012 0.00740 0.01759 0.02500 -2.17829 D46 -0.65555 0.00000 -0.00303 -0.00872 -0.01171 -0.66726 D47 1.30346 0.00001 -0.00098 -0.00859 -0.00957 1.29389 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058132 0.001800 NO RMS Displacement 0.013835 0.001200 NO Predicted change in Energy=-1.619539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494281 -1.434128 0.012512 2 6 0 -0.258654 -1.760028 0.572180 3 6 0 0.796943 -0.833592 0.548303 4 6 0 0.605115 0.425935 -0.050974 5 6 0 -0.637700 0.737527 -0.623474 6 6 0 -1.684880 -0.183966 -0.587111 7 1 0 2.221292 -2.262458 1.330973 8 1 0 -2.309379 -2.155989 0.036236 9 1 0 -0.110583 -2.738463 1.025414 10 6 0 2.119384 -1.182148 1.128191 11 6 0 1.687089 1.465716 -0.072941 12 1 0 -0.788069 1.704870 -1.101802 13 1 0 -2.646694 0.066750 -1.030514 14 1 0 1.636545 2.103988 0.834679 15 8 0 3.034741 0.977502 -0.079564 16 8 0 3.189132 -1.318563 -1.306849 17 16 0 3.432944 -0.645169 -0.036290 18 1 0 1.629994 2.107779 -0.976588 19 1 0 2.281297 -0.667995 2.094082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395067 0.000000 3 C 2.428460 1.404685 0.000000 4 C 2.805589 2.431637 1.407955 0.000000 5 C 2.419566 2.794826 2.428924 1.403366 0.000000 6 C 1.399565 2.421167 2.805463 2.429713 1.395371 7 H 4.028641 2.641653 2.164024 3.427720 4.581878 8 H 1.089051 2.156269 3.414701 3.894640 3.406196 9 H 2.154502 1.088430 2.163278 3.418223 3.883194 10 C 3.790357 2.509613 1.485467 2.503871 3.788798 11 C 4.305521 3.821979 2.542660 1.500764 2.497596 12 H 3.404958 3.884330 3.417440 2.163533 1.089569 13 H 2.160693 3.407122 3.893829 3.415080 2.156776 14 H 4.795445 4.311764 3.068602 2.159650 3.027476 15 O 5.131908 4.331893 2.946527 2.491611 3.720248 16 O 4.867076 3.951312 3.065837 3.361196 4.397630 17 S 4.990228 3.903977 2.706613 3.023920 4.338983 18 H 4.825404 4.574452 3.416274 2.176175 2.672960 19 H 4.378913 3.155958 2.149457 2.933860 4.228611 6 7 8 9 10 6 C 0.000000 7 H 4.822588 0.000000 8 H 2.160425 4.713243 0.000000 9 H 3.406480 2.399497 2.480414 0.000000 10 C 4.290810 1.103891 4.664191 2.721292 0.000000 11 C 3.788931 4.019406 5.394481 4.702460 2.939520 12 H 2.153341 5.542051 4.302993 4.972649 4.664871 13 H 1.088370 5.890595 2.488434 4.304407 5.379149 14 H 4.276458 4.433293 5.861334 5.151521 3.334362 15 O 4.886864 3.626107 6.196112 4.992237 2.638303 16 O 5.055821 2.964077 5.721782 4.282953 2.663154 17 S 5.168001 2.439904 5.938191 4.250373 1.835702 18 H 4.048726 4.977293 5.892724 5.524824 3.936143 19 H 4.811824 1.768685 5.246252 3.339158 1.106126 11 12 13 14 15 11 C 0.000000 12 H 2.691126 0.000000 13 H 4.653571 2.478509 0.000000 14 H 1.110729 3.128579 5.096608 0.000000 15 O 1.433374 4.023420 5.832021 2.014885 0.000000 16 O 3.395714 5.000132 6.004358 4.325566 2.608061 17 S 2.739559 4.947216 6.201395 3.397573 1.671377 18 H 1.109993 2.454596 4.739068 1.811283 2.013825 19 H 3.098676 5.026447 5.881160 3.112185 2.828441 16 17 18 19 16 O 0.000000 17 S 1.458501 0.000000 18 H 3.778863 3.422501 0.000000 19 H 3.579628 2.421837 4.190243 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 2.838443 -0.910085 0.152957 2 6 0 1.620573 -1.424815 -0.292081 3 6 0 0.515311 -0.576553 -0.470930 4 6 0 0.639362 0.797782 -0.191370 5 6 0 1.865254 1.302072 0.269407 6 6 0 2.961789 0.455185 0.435100 7 1 0 -0.830692 -2.224020 -0.867323 8 1 0 3.692231 -1.572645 0.287467 9 1 0 1.525200 -2.489456 -0.497320 10 6 0 -0.788062 -1.122664 -0.928742 11 6 0 -0.498532 1.754113 -0.398548 12 1 0 1.963637 2.362053 0.501614 13 1 0 3.909975 0.854822 0.789755 14 1 0 -0.487100 2.159650 -1.432534 15 8 0 -1.816987 1.210893 -0.253119 16 8 0 -1.838862 -0.731733 1.486912 17 16 0 -2.124727 -0.394141 0.097115 18 1 0 -0.473535 2.594985 0.325602 19 1 0 -0.982106 -0.862618 -1.986210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852564 0.7816809 0.6542839 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 344.2776512118 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:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003193 0.001194 0.000247 Ang= 0.39 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) = -0.772484221679E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 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 0.000034687 -0.000079396 -0.000081849 2 6 -0.000043768 -0.000062218 0.000016914 3 6 0.000015145 0.000243932 -0.000054922 4 6 0.000109138 -0.000338526 0.000338146 5 6 -0.000060670 0.000117483 0.000029716 6 6 0.000019168 0.000000218 -0.000065805 7 1 0.000041479 -0.000141267 -0.000086967 8 1 -0.000006122 0.000006064 0.000021805 9 1 -0.000009574 -0.000020595 0.000010245 10 6 0.000189505 0.000197907 -0.000252773 11 6 0.000064715 -0.000062227 -0.000391402 12 1 -0.000008421 0.000018472 -0.000010624 13 1 -0.000000848 0.000004911 0.000004328 14 1 0.000010964 0.000234463 0.000174326 15 8 0.000059887 0.000057996 0.000518182 16 8 -0.000153009 -0.000112983 -0.000054136 17 16 -0.000102781 -0.000117159 0.000012924 18 1 -0.000128308 0.000020555 -0.000265566 19 1 -0.000031187 0.000032370 0.000137458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518182 RMS 0.000145758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307420 RMS 0.000085276 Search for a local minimum. Step number 3 out of a maximum of 111 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= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6962D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02647 0.04611 0.06182 0.06623 0.07171 Eigenvalues --- 0.07858 0.09400 0.10323 0.12366 0.12503 Eigenvalues --- 0.15786 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21219 0.21715 0.22000 0.22643 0.23690 Eigenvalues --- 0.24557 0.25804 0.31352 0.32509 0.32912 Eigenvalues --- 0.33112 0.33421 0.34854 0.34916 0.34987 Eigenvalues --- 0.35000 0.35609 0.38694 0.39696 0.40807 Eigenvalues --- 0.41478 0.44521 0.45348 0.45805 0.46263 Eigenvalues --- 0.92348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47059106D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78769 -0.76228 -0.02541 Iteration 1 RMS(Cart)= 0.01694809 RMS(Int)= 0.00019099 Iteration 2 RMS(Cart)= 0.00022092 RMS(Int)= 0.00006094 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63630 0.00000 -0.00004 -0.00005 -0.00007 2.63622 R2 2.64479 0.00004 -0.00011 -0.00001 -0.00010 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R4 2.65447 0.00009 0.00007 0.00049 0.00055 2.65502 R5 2.05683 0.00002 0.00002 0.00008 0.00010 2.05694 R6 2.66065 -0.00018 -0.00006 -0.00009 -0.00019 2.66046 R7 2.80713 -0.00006 -0.00019 0.00035 0.00019 2.80731 R8 2.65198 0.00008 0.00007 0.00044 0.00050 2.65247 R9 2.83603 0.00008 -0.00004 0.00073 0.00065 2.83668 R10 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63676 R11 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R12 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R13 2.08605 0.00013 -0.00010 0.00060 0.00050 2.08655 R14 3.46897 -0.00031 -0.00090 -0.00149 -0.00235 3.46662 R15 2.09028 0.00013 0.00023 0.00048 0.00071 2.09098 R16 2.09897 0.00028 -0.00031 0.00058 0.00026 2.09924 R17 2.70868 0.00007 -0.00104 -0.00040 -0.00146 2.70723 R18 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R19 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 R20 2.75617 0.00012 -0.00025 0.00016 -0.00009 2.75608 A1 2.09575 -0.00001 -0.00024 -0.00013 -0.00036 2.09538 A2 2.09362 0.00000 0.00008 0.00005 0.00013 2.09375 A3 2.09380 0.00001 0.00015 0.00008 0.00023 2.09403 A4 2.09984 -0.00002 0.00053 0.00027 0.00076 2.10060 A5 2.09157 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A6 2.09177 0.00002 -0.00027 0.00000 -0.00025 2.09152 A7 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08798 A8 2.10321 -0.00005 -0.00172 -0.00112 -0.00272 2.10049 A9 2.09135 0.00002 0.00214 0.00128 0.00326 2.09461 A10 2.08624 0.00002 -0.00020 -0.00021 -0.00037 2.08587 A11 2.12680 0.00016 0.00201 0.00213 0.00393 2.13074 A12 2.06993 -0.00017 -0.00187 -0.00190 -0.00362 2.06632 A13 2.10291 -0.00002 0.00045 0.00027 0.00068 2.10359 A14 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09232 A15 2.08769 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A16 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A17 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A18 2.09492 0.00000 0.00006 0.00000 0.00006 2.09498 A19 1.96441 0.00001 -0.00106 -0.00062 -0.00164 1.96277 A20 1.89733 -0.00007 0.00528 0.00139 0.00658 1.90391 A21 1.94135 0.00001 -0.00140 -0.00030 -0.00169 1.93965 A22 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A23 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85548 A24 1.88937 0.00009 -0.00195 0.00039 -0.00156 1.88781 A25 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A26 2.02853 -0.00015 0.00263 0.00084 0.00318 2.03171 A27 1.95583 -0.00010 -0.00021 -0.00094 -0.00109 1.95475 A28 1.81552 0.00001 -0.00126 -0.00132 -0.00251 1.81301 A29 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90758 A30 1.81483 0.00016 0.00058 0.00126 0.00195 1.81678 A31 2.15863 -0.00008 0.00055 -0.00060 -0.00035 2.15828 A32 1.70110 0.00011 0.00072 -0.00005 0.00051 1.70161 A33 1.87332 -0.00019 0.00194 -0.00009 0.00186 1.87518 A34 1.96694 0.00002 -0.00260 -0.00071 -0.00330 1.96365 D1 0.00971 -0.00003 0.00138 0.00089 0.00227 0.01198 D2 -3.12701 0.00000 0.00192 -0.00104 0.00089 -3.12612 D3 -3.13919 0.00000 0.00101 0.00200 0.00302 -3.13617 D4 0.00728 0.00002 0.00155 0.00008 0.00164 0.00891 D5 -0.00122 0.00001 -0.00116 -0.00010 -0.00126 -0.00248 D6 3.13319 0.00001 -0.00113 0.00068 -0.00045 3.13273 D7 -3.13551 -0.00001 -0.00079 -0.00122 -0.00201 -3.13751 D8 -0.00110 -0.00001 -0.00076 -0.00043 -0.00120 -0.00230 D9 -0.00625 0.00001 0.00041 -0.00074 -0.00033 -0.00658 D10 -3.12853 0.00007 -0.00390 -0.00034 -0.00422 -3.13275 D11 3.13047 -0.00001 -0.00013 0.00118 0.00105 3.13152 D12 0.00819 0.00004 -0.00444 0.00158 -0.00284 0.00535 D13 -0.00560 0.00001 -0.00240 -0.00018 -0.00258 -0.00818 D14 3.11363 0.00008 -0.00639 0.00092 -0.00546 3.10817 D15 3.11681 -0.00004 0.00183 -0.00061 0.00123 3.11804 D16 -0.04714 0.00002 -0.00217 0.00049 -0.00166 -0.04880 D17 0.23472 0.00004 0.01546 0.00679 0.02226 0.25698 D18 2.35894 -0.00008 0.01743 0.00601 0.02348 2.38242 D19 -1.84556 0.00000 0.01753 0.00718 0.02470 -1.82086 D20 -2.88753 0.00009 0.01118 0.00720 0.01840 -2.86913 D21 -0.76331 -0.00003 0.01314 0.00643 0.01962 -0.74369 D22 1.31538 0.00005 0.01325 0.00760 0.02084 1.33622 D23 0.01412 -0.00003 0.00263 0.00097 0.00361 0.01773 D24 -3.12584 0.00001 0.00297 -0.00063 0.00234 -3.12350 D25 -3.10584 -0.00010 0.00646 -0.00015 0.00629 -3.09955 D26 0.03739 -0.00005 0.00679 -0.00175 0.00502 0.04241 D27 -1.55312 -0.00006 -0.01552 -0.01344 -0.02894 -1.58206 D28 0.51242 -0.00009 -0.01655 -0.01457 -0.03117 0.48125 D29 2.59561 -0.00007 -0.01399 -0.01301 -0.02706 2.56856 D30 1.56631 0.00000 -0.01946 -0.01233 -0.03176 1.53456 D31 -2.65134 -0.00002 -0.02049 -0.01346 -0.03398 -2.68532 D32 -0.56814 -0.00001 -0.01793 -0.01190 -0.02987 -0.59801 D33 -0.01075 0.00002 -0.00085 -0.00083 -0.00169 -0.01244 D34 3.13803 0.00002 -0.00088 -0.00162 -0.00250 3.13553 D35 3.12921 -0.00002 -0.00119 0.00077 -0.00043 3.12878 D36 -0.00519 -0.00002 -0.00122 -0.00002 -0.00124 -0.00643 D37 1.01977 0.00004 -0.00808 -0.00138 -0.00952 1.01025 D38 -1.01620 0.00003 -0.00613 -0.00055 -0.00670 -1.02291 D39 -3.10888 -0.00003 -0.00647 -0.00193 -0.00843 -3.11731 D40 1.13833 -0.00004 -0.00452 -0.00110 -0.00561 1.13272 D41 -1.09119 0.00001 -0.00835 -0.00206 -0.01042 -1.10161 D42 -3.12717 0.00000 -0.00639 -0.00123 -0.00760 -3.13477 D43 -0.02016 0.00009 0.02168 0.02061 0.04230 0.02214 D44 2.10810 0.00011 0.02033 0.02017 0.04047 2.14857 D45 -2.17829 0.00019 0.01986 0.02033 0.04020 -2.13809 D46 -0.66726 -0.00007 -0.00930 -0.01266 -0.02190 -0.68916 D47 1.29389 -0.00022 -0.00756 -0.01301 -0.02058 1.27332 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056172 0.001800 NO RMS Displacement 0.016935 0.001200 NO Predicted change in Energy=-1.451399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499240 -1.430632 0.020794 2 6 0 -0.261393 -1.759968 0.573402 3 6 0 0.797714 -0.837286 0.543297 4 6 0 0.606730 0.422325 -0.055831 5 6 0 -0.637652 0.735995 -0.624422 6 6 0 -1.688246 -0.181203 -0.580739 7 1 0 2.221599 -2.276152 1.305869 8 1 0 -2.317279 -2.148816 0.052155 9 1 0 -0.114556 -2.738296 1.027398 10 6 0 2.119164 -1.192277 1.121793 11 6 0 1.686341 1.464972 -0.081418 12 1 0 -0.786895 1.702643 -1.104643 13 1 0 -2.651509 0.072585 -1.019189 14 1 0 1.616379 2.122235 0.811410 15 8 0 3.035998 0.985586 -0.050286 16 8 0 3.218857 -1.291305 -1.302442 17 16 0 3.442842 -0.634905 -0.019454 18 1 0 1.641666 2.087328 -0.999461 19 1 0 2.273717 -0.695264 2.098233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395028 0.000000 3 C 2.429211 1.404975 0.000000 4 C 2.806142 2.431455 1.407853 0.000000 5 C 2.419279 2.793955 2.428797 1.403628 0.000000 6 C 1.399514 2.420837 2.806046 2.430368 1.395316 7 H 4.026284 2.639735 2.163169 3.426924 4.579779 8 H 1.089017 2.156286 3.415335 3.895158 3.406029 9 H 2.154201 1.088484 2.163430 3.418064 3.882375 10 C 3.789704 2.507998 1.485566 2.506231 3.790453 11 C 4.306147 3.823963 2.545647 1.501109 2.495437 12 H 3.404623 3.883512 3.417299 2.163658 1.089630 13 H 2.160776 3.406942 3.894402 3.415626 2.156751 14 H 4.791140 4.319048 3.082346 2.158979 3.010637 15 O 5.139217 4.335879 2.947053 2.493720 3.726612 16 O 4.902123 3.981278 3.078120 3.363596 4.409345 17 S 5.005895 3.916453 2.711891 3.026977 4.346929 18 H 4.825169 4.571348 3.412583 2.175722 2.676200 19 H 4.369407 3.144119 2.148623 2.944120 4.235260 6 7 8 9 10 6 C 0.000000 7 H 4.820268 0.000000 8 H 2.160495 4.710566 0.000000 9 H 3.406072 2.397654 2.480035 0.000000 10 C 4.291532 1.104157 4.662737 2.718196 0.000000 11 C 3.787750 4.025801 5.395024 4.705334 2.948902 12 H 2.153087 5.540074 4.302789 4.971879 4.667200 13 H 1.088359 5.888094 2.488797 4.304149 5.379870 14 H 4.261977 4.467280 5.855938 5.164063 3.366766 15 O 4.895024 3.625099 6.204237 4.995467 2.637696 16 O 5.082602 2.961036 5.763598 4.316663 2.663840 17 S 5.181597 2.437542 5.956178 4.263243 1.834457 18 H 4.050910 4.968987 5.892712 5.520790 3.934912 19 H 4.810228 1.769114 5.232255 3.320318 1.106501 11 12 13 14 15 11 C 0.000000 12 H 2.687076 0.000000 13 H 4.651355 2.478140 0.000000 14 H 1.110869 3.102104 5.076124 0.000000 15 O 1.432604 4.029933 5.841240 2.012414 0.000000 16 O 3.381800 5.004888 6.033376 4.323027 2.604912 17 S 2.738361 4.953024 6.216200 3.410003 1.671067 18 H 1.110012 2.461088 4.742460 1.811385 2.014679 19 H 3.124502 5.037433 5.879266 3.166435 2.832396 16 17 18 19 16 O 0.000000 17 S 1.458455 0.000000 18 H 3.740922 3.408109 0.000000 19 H 3.579546 2.419731 4.211653 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 2.848406 -0.906068 0.151098 2 6 0 1.628684 -1.426593 -0.281840 3 6 0 0.518801 -0.583116 -0.456938 4 6 0 0.640508 0.792900 -0.185248 5 6 0 1.867726 1.302501 0.266874 6 6 0 2.968731 0.460568 0.427630 7 1 0 -0.824352 -2.239302 -0.820651 8 1 0 3.705940 -1.564874 0.279818 9 1 0 1.535707 -2.492489 -0.481887 10 6 0 -0.783049 -1.139318 -0.907198 11 6 0 -0.496716 1.750341 -0.393475 12 1 0 1.963901 2.363602 0.495149 13 1 0 3.918073 0.865265 0.773309 14 1 0 -0.468752 2.173241 -1.420317 15 8 0 -1.816947 1.205415 -0.282119 16 8 0 -1.863420 -0.704553 1.488595 17 16 0 -2.130781 -0.393404 0.089026 18 1 0 -0.483143 2.578964 0.344987 19 1 0 -0.970494 -0.904122 -1.972042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944999 0.7778676 0.6512624 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 344.1467140199 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:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003845 0.001095 0.000055 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772714998879E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 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 0.000111925 -0.000103952 -0.000060353 2 6 -0.000049850 -0.000030685 0.000018214 3 6 -0.000020646 0.000324630 -0.000177427 4 6 0.000192029 -0.000410262 0.000451499 5 6 -0.000102298 0.000142535 0.000083431 6 6 0.000085454 0.000040974 -0.000101388 7 1 0.000017324 -0.000145453 -0.000040474 8 1 0.000005989 -0.000012872 -0.000024169 9 1 0.000002434 -0.000005297 0.000002573 10 6 0.000199611 0.000213405 -0.000076637 11 6 -0.000100149 -0.000078756 -0.000460054 12 1 -0.000007085 0.000016848 0.000017430 13 1 0.000004486 -0.000008842 -0.000019683 14 1 0.000041686 0.000284057 0.000194653 15 8 0.000166925 0.000135727 0.000737414 16 8 -0.000238487 -0.000332077 -0.000193252 17 16 -0.000046123 -0.000051840 -0.000112848 18 1 -0.000193924 0.000017162 -0.000332933 19 1 -0.000069303 0.000004697 0.000094002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737414 RMS 0.000190709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370884 RMS 0.000127127 Search for a local minimum. Step number 4 out of a maximum of 111 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= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6865D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02830 0.04626 0.06248 0.06695 0.07178 Eigenvalues --- 0.08402 0.09522 0.10395 0.12366 0.12514 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16922 Eigenvalues --- 0.21484 0.21771 0.22000 0.22667 0.23686 Eigenvalues --- 0.24561 0.26311 0.31414 0.32514 0.32946 Eigenvalues --- 0.33125 0.33422 0.34863 0.34916 0.34994 Eigenvalues --- 0.35000 0.35604 0.39246 0.40257 0.41468 Eigenvalues --- 0.41968 0.44724 0.45345 0.45805 0.46629 Eigenvalues --- 0.93405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15401178D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92667 -0.25253 -0.95172 0.27758 Iteration 1 RMS(Cart)= 0.03152966 RMS(Int)= 0.00071917 Iteration 2 RMS(Cart)= 0.00082051 RMS(Int)= 0.00025870 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63622 -0.00008 -0.00010 -0.00027 -0.00030 2.63592 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05794 0.00000 -0.00008 -0.00004 -0.00012 2.05782 R4 2.65502 0.00002 0.00053 0.00032 0.00080 2.65582 R5 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R6 2.66046 -0.00028 -0.00030 -0.00039 -0.00086 2.65959 R7 2.80731 -0.00009 -0.00010 0.00040 0.00041 2.80772 R8 2.65247 0.00005 0.00048 0.00043 0.00085 2.65332 R9 2.83668 -0.00002 0.00055 0.00043 0.00081 2.83750 R10 2.63676 -0.00006 -0.00013 -0.00029 -0.00038 2.63639 R11 2.05910 0.00001 0.00014 0.00002 0.00017 2.05927 R12 2.05670 0.00000 -0.00002 -0.00001 -0.00004 2.05666 R13 2.08655 0.00014 0.00039 0.00066 0.00106 2.08761 R14 3.46662 -0.00025 -0.00310 -0.00111 -0.00403 3.46259 R15 2.09098 0.00008 0.00088 0.00023 0.00111 2.09209 R16 2.09924 0.00032 0.00019 0.00029 0.00048 2.09972 R17 2.70723 0.00020 -0.00201 -0.00049 -0.00263 2.70460 R18 2.09762 0.00029 -0.00023 0.00038 0.00016 2.09777 R19 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 R20 2.75608 0.00036 -0.00026 0.00045 0.00018 2.75626 A1 2.09538 -0.00002 -0.00051 -0.00018 -0.00065 2.09473 A2 2.09375 0.00001 0.00018 0.00010 0.00026 2.09400 A3 2.09403 0.00001 0.00034 0.00008 0.00040 2.09444 A4 2.10060 -0.00002 0.00107 0.00035 0.00130 2.10190 A5 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A6 2.09152 0.00001 -0.00042 -0.00016 -0.00052 2.09100 A7 2.08798 0.00005 -0.00066 -0.00015 -0.00077 2.08721 A8 2.10049 -0.00012 -0.00380 -0.00160 -0.00491 2.09559 A9 2.09461 0.00007 0.00456 0.00176 0.00574 2.10035 A10 2.08587 0.00002 -0.00047 -0.00025 -0.00055 2.08531 A11 2.13074 0.00024 0.00515 0.00293 0.00725 2.13799 A12 2.06632 -0.00026 -0.00477 -0.00265 -0.00677 2.05955 A13 2.10359 -0.00003 0.00094 0.00034 0.00112 2.10471 A14 2.09232 0.00001 -0.00042 -0.00012 -0.00046 2.09186 A15 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08662 A16 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A17 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A18 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A19 1.96277 0.00004 -0.00239 -0.00068 -0.00292 1.95985 A20 1.90391 -0.00021 0.00975 0.00154 0.01099 1.91490 A21 1.93965 0.00002 -0.00243 -0.00087 -0.00329 1.93637 A22 1.91243 -0.00004 -0.00248 -0.00040 -0.00271 1.90972 A23 1.85548 -0.00001 -0.00022 -0.00006 -0.00033 1.85514 A24 1.88781 0.00021 -0.00263 0.00046 -0.00217 1.88564 A25 1.93047 0.00016 -0.00246 0.00021 -0.00195 1.92851 A26 2.03171 -0.00023 0.00467 0.00122 0.00466 2.03637 A27 1.95475 -0.00017 -0.00133 -0.00147 -0.00255 1.95219 A28 1.81301 0.00003 -0.00301 -0.00225 -0.00494 1.80808 A29 1.90758 0.00002 -0.00014 0.00022 0.00000 1.90758 A30 1.81678 0.00021 0.00228 0.00208 0.00483 1.82161 A31 2.15828 -0.00015 0.00001 -0.00137 -0.00269 2.15559 A32 1.70161 0.00014 0.00092 -0.00079 -0.00054 1.70107 A33 1.87518 -0.00033 0.00286 0.00010 0.00300 1.87818 A34 1.96365 0.00014 -0.00493 -0.00030 -0.00513 1.95852 D1 0.01198 -0.00008 0.00255 -0.00013 0.00244 0.01442 D2 -3.12612 0.00000 0.00268 -0.00095 0.00175 -3.12437 D3 -3.13617 -0.00006 0.00304 -0.00008 0.00297 -3.13320 D4 0.00891 0.00001 0.00317 -0.00090 0.00227 0.01119 D5 -0.00248 0.00002 -0.00192 -0.00007 -0.00199 -0.00447 D6 3.13273 0.00001 -0.00129 0.00012 -0.00119 3.13154 D7 -3.13751 0.00000 -0.00241 -0.00012 -0.00251 -3.14002 D8 -0.00230 0.00000 -0.00178 0.00007 -0.00171 -0.00401 D9 -0.00658 0.00005 0.00045 0.00014 0.00057 -0.00602 D10 -3.13275 0.00011 -0.00539 -0.00060 -0.00594 -3.13869 D11 3.13152 -0.00002 0.00032 0.00096 0.00126 3.13278 D12 0.00535 0.00003 -0.00552 0.00022 -0.00525 0.00010 D13 -0.00818 0.00004 -0.00404 0.00005 -0.00399 -0.01217 D14 3.10817 0.00012 -0.00866 0.00125 -0.00735 3.10082 D15 3.11804 -0.00002 0.00168 0.00076 0.00245 3.12049 D16 -0.04880 0.00006 -0.00295 0.00196 -0.00092 -0.04972 D17 0.25698 -0.00001 0.03108 0.00878 0.03991 0.29689 D18 2.38242 -0.00019 0.03318 0.00889 0.04223 2.42464 D19 -1.82086 -0.00004 0.03465 0.00990 0.04452 -1.77634 D20 -2.86913 0.00005 0.02528 0.00805 0.03341 -2.83572 D21 -0.74369 -0.00013 0.02737 0.00817 0.03573 -0.70796 D22 1.33622 0.00002 0.02885 0.00918 0.03802 1.37424 D23 0.01773 -0.00009 0.00470 -0.00025 0.00448 0.02221 D24 -3.12350 0.00000 0.00490 -0.00099 0.00394 -3.11955 D25 -3.09955 -0.00018 0.00904 -0.00148 0.00749 -3.09206 D26 0.04241 -0.00009 0.00924 -0.00222 0.00696 0.04937 D27 -1.58206 -0.00005 -0.03843 -0.02018 -0.05854 -1.64060 D28 0.48125 -0.00004 -0.04101 -0.02213 -0.06331 0.41794 D29 2.56856 -0.00007 -0.03554 -0.01959 -0.05537 2.51318 D30 1.53456 0.00004 -0.04296 -0.01896 -0.06178 1.47278 D31 -2.68532 0.00004 -0.04554 -0.02091 -0.06654 -2.75186 D32 -0.59801 0.00002 -0.04007 -0.01837 -0.05861 -0.65662 D33 -0.01244 0.00007 -0.00173 0.00026 -0.00149 -0.01393 D34 3.13553 0.00007 -0.00235 0.00007 -0.00229 3.13324 D35 3.12878 -0.00003 -0.00193 0.00100 -0.00096 3.12783 D36 -0.00643 -0.00002 -0.00255 0.00081 -0.00175 -0.00818 D37 1.01025 0.00012 -0.01430 -0.00119 -0.01573 0.99452 D38 -1.02291 0.00000 -0.01018 -0.00058 -0.01081 -1.03372 D39 -3.11731 0.00000 -0.01250 -0.00129 -0.01392 -3.13123 D40 1.13272 -0.00011 -0.00837 -0.00067 -0.00901 1.12372 D41 -1.10161 0.00008 -0.01555 -0.00133 -0.01694 -1.11855 D42 -3.13477 -0.00003 -0.01142 -0.00071 -0.01202 3.13639 D43 0.02214 0.00006 0.05517 0.03094 0.08609 0.10823 D44 2.14857 0.00014 0.05265 0.03029 0.08275 2.23131 D45 -2.13809 0.00026 0.05220 0.03046 0.08267 -2.05542 D46 -0.68916 -0.00012 -0.02741 -0.01926 -0.04643 -0.73558 D47 1.27332 -0.00037 -0.02527 -0.01964 -0.04492 1.22840 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108304 0.001800 NO RMS Displacement 0.031458 0.001200 NO Predicted change in Energy=-2.514949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507365 -1.424512 0.035280 2 6 0 -0.266070 -1.759681 0.576113 3 6 0 0.799017 -0.843679 0.535093 4 6 0 0.609482 0.416127 -0.063012 5 6 0 -0.637892 0.734205 -0.623656 6 6 0 -1.693872 -0.175864 -0.568607 7 1 0 2.222617 -2.300099 1.259895 8 1 0 -2.329802 -2.136961 0.078063 9 1 0 -0.121007 -2.738167 1.030506 10 6 0 2.118909 -1.210480 1.110322 11 6 0 1.685473 1.462870 -0.097499 12 1 0 -0.785216 1.699918 -1.106542 13 1 0 -2.659282 0.083048 -0.999220 14 1 0 1.580146 2.157581 0.763244 15 8 0 3.035733 1.000012 0.007026 16 8 0 3.268344 -1.239399 -1.293841 17 16 0 3.458977 -0.616206 0.011020 18 1 0 1.665992 2.044473 -1.042839 19 1 0 2.260054 -0.745617 2.105120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394867 0.000000 3 C 2.430345 1.405401 0.000000 4 C 2.806894 2.430888 1.407397 0.000000 5 C 2.418726 2.792340 2.428399 1.404078 0.000000 6 C 1.399494 2.420222 2.806889 2.431362 1.395117 7 H 4.022325 2.636886 2.161743 3.424934 4.575726 8 H 1.088952 2.156243 3.416279 3.895838 3.405666 9 H 2.153638 1.088555 2.163553 3.417451 3.880823 10 C 3.788323 2.505020 1.485782 2.510167 3.793208 11 C 4.306834 3.827154 2.550715 1.501538 2.491148 12 H 3.404014 3.881966 3.416818 2.163852 1.089718 13 H 2.160980 3.406580 3.895224 3.416467 2.156635 14 H 4.784772 4.334567 3.109627 2.158136 2.978117 15 O 5.149646 4.340699 2.946346 2.496502 3.736834 16 O 4.960668 4.032307 3.098253 3.365302 4.427520 17 S 5.031749 3.937364 2.720622 3.031635 4.360132 18 H 4.823525 4.563492 3.403372 2.174347 2.683355 19 H 4.351848 3.122097 2.146912 2.962235 4.246666 6 7 8 9 10 6 C 0.000000 7 H 4.816085 0.000000 8 H 2.160668 4.706151 0.000000 9 H 3.405358 2.395224 2.479390 0.000000 10 C 4.292614 1.104715 4.659931 2.712457 0.000000 11 C 3.785151 4.036208 5.395557 4.710040 2.965384 12 H 2.152577 5.535993 4.302403 4.970387 4.671065 13 H 1.088338 5.883530 2.489484 4.303705 5.380938 14 H 4.235326 4.531042 5.848099 5.189769 3.428493 15 O 4.907464 3.622371 6.215675 4.998650 2.635167 16 O 5.126466 2.956383 5.833265 4.374540 2.664965 17 S 5.204010 2.433880 5.985579 4.284665 1.832323 18 H 4.055056 4.948507 5.891280 5.510515 3.928863 19 H 4.806970 1.769809 5.206878 3.285499 1.107088 11 12 13 14 15 11 C 0.000000 12 H 2.679303 0.000000 13 H 4.646924 2.477480 0.000000 14 H 1.111124 3.049671 5.038126 0.000000 15 O 1.431211 4.040985 5.855472 2.007627 0.000000 16 O 3.352458 5.010590 6.080494 4.315216 2.600255 17 S 2.734894 4.962514 6.240403 3.433619 1.670722 18 H 1.110094 2.476125 4.749430 1.811657 2.017253 19 H 3.171606 5.056588 5.875668 3.269780 2.837410 16 17 18 19 16 O 0.000000 17 S 1.458552 0.000000 18 H 3.662561 3.377074 0.000000 19 H 3.579582 2.416489 4.248195 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 2.865056 -0.898617 0.147554 2 6 0 1.642582 -1.429229 -0.264346 3 6 0 0.524547 -0.594363 -0.432125 4 6 0 0.641878 0.784316 -0.174742 5 6 0 1.871582 1.303766 0.260497 6 6 0 2.980075 0.470572 0.413406 7 1 0 -0.813590 -2.264791 -0.735756 8 1 0 3.728612 -1.551045 0.267653 9 1 0 1.553665 -2.497355 -0.454478 10 6 0 -0.774706 -1.168665 -0.867632 11 6 0 -0.494962 1.743198 -0.381521 12 1 0 1.963720 2.366881 0.481364 13 1 0 3.931020 0.884070 0.743863 14 1 0 -0.437495 2.202743 -1.391528 15 8 0 -1.815560 1.193305 -0.336758 16 8 0 -1.904043 -0.654298 1.490771 17 16 0 -2.140684 -0.392774 0.075504 18 1 0 -0.504168 2.544889 0.386278 19 1 0 -0.950316 -0.978943 -1.944112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112592 0.7717171 0.6464254 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 343.9590438979 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:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006946 0.001809 -0.000005 Ang= 0.82 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) = -0.773083816187E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9978 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 0.000187061 -0.000136935 -0.000058647 2 6 -0.000088759 -0.000106579 -0.000053922 3 6 0.000008741 0.000396365 -0.000248120 4 6 0.000218228 -0.000412721 0.000645798 5 6 -0.000199512 0.000163729 0.000039244 6 6 0.000143249 0.000070342 -0.000150565 7 1 -0.000014562 -0.000106178 0.000013267 8 1 0.000007273 -0.000029301 -0.000069122 9 1 0.000004891 0.000013694 0.000028158 10 6 0.000206188 0.000072845 0.000187784 11 6 -0.000301201 0.000029077 -0.000635977 12 1 -0.000017289 0.000037169 0.000086771 13 1 -0.000000110 -0.000025415 -0.000030992 14 1 0.000091252 0.000376950 0.000216012 15 8 0.000351262 0.000333777 0.001082081 16 8 -0.000341964 -0.000616241 -0.000387439 17 16 0.000081539 -0.000042433 -0.000264025 18 1 -0.000252640 0.000002877 -0.000436871 19 1 -0.000083648 -0.000021024 0.000036565 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082081 RMS 0.000273023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000654609 RMS 0.000198744 Search for a local minimum. Step number 5 out of a maximum of 111 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= -3.69D-05 DEPred=-2.51D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.1999D-01 7.2567D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06146 0.06704 0.07186 Eigenvalues --- 0.08800 0.09672 0.10479 0.12383 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17564 Eigenvalues --- 0.21597 0.21999 0.22249 0.22765 0.23694 Eigenvalues --- 0.24583 0.26294 0.31468 0.32516 0.32996 Eigenvalues --- 0.33138 0.33390 0.34860 0.34914 0.34988 Eigenvalues --- 0.35000 0.35186 0.39262 0.40629 0.41460 Eigenvalues --- 0.43610 0.44804 0.45440 0.45815 0.47089 Eigenvalues --- 0.94759 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.41678500D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.80905 9.21867 -2.67979 -2.76975 1.03992 Iteration 1 RMS(Cart)= 0.05444532 RMS(Int)= 0.00242442 Iteration 2 RMS(Cart)= 0.00271089 RMS(Int)= 0.00101226 Iteration 3 RMS(Cart)= 0.00000562 RMS(Int)= 0.00101225 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63592 -0.00013 0.00106 -0.00034 0.00097 2.63689 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64478 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65582 0.00004 -0.00142 -0.00023 -0.00182 2.65400 R5 2.05707 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R6 2.65959 -0.00021 0.00291 -0.00200 0.00020 2.65979 R7 2.80772 -0.00007 -0.00198 0.00039 -0.00117 2.80655 R8 2.65332 0.00012 -0.00188 -0.00015 -0.00227 2.65105 R9 2.83750 0.00003 -0.00117 -0.00089 -0.00276 2.83473 R10 2.63639 -0.00011 0.00128 -0.00045 0.00099 2.63738 R11 2.05927 0.00000 -0.00018 0.00003 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00003 2.05670 R13 2.08761 0.00011 -0.00304 0.00179 -0.00124 2.08636 R14 3.46259 -0.00015 0.00649 -0.00196 0.00524 3.46782 R15 2.09209 0.00001 -0.00161 0.00055 -0.00107 2.09103 R16 2.09972 0.00039 -0.00106 0.00054 -0.00051 2.09921 R17 2.70460 0.00047 0.00479 -0.00171 0.00256 2.70716 R18 2.09777 0.00038 -0.00106 0.00082 -0.00024 2.09754 R19 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R20 2.75626 0.00065 -0.00171 0.00041 -0.00130 2.75497 A1 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09400 0.00001 -0.00052 -0.00004 -0.00063 2.09337 A3 2.09444 -0.00001 -0.00060 0.00029 -0.00038 2.09405 A4 2.10190 -0.00002 -0.00206 0.00010 -0.00243 2.09947 A5 2.09028 0.00003 0.00110 -0.00017 0.00116 2.09144 A6 2.09100 0.00000 0.00095 0.00007 0.00126 2.09227 A7 2.08721 0.00005 0.00108 0.00010 0.00136 2.08858 A8 2.09559 -0.00022 0.00852 -0.00027 0.01019 2.10577 A9 2.10035 0.00017 -0.00962 0.00018 -0.01164 2.08871 A10 2.08531 -0.00001 0.00074 0.00024 0.00165 2.08696 A11 2.13799 0.00035 -0.01388 0.00207 -0.01503 2.12296 A12 2.05955 -0.00034 0.01316 -0.00239 0.01329 2.07284 A13 2.10471 -0.00003 -0.00167 0.00002 -0.00229 2.10242 A14 2.09186 0.00000 0.00063 0.00023 0.00117 2.09304 A15 2.08662 0.00003 0.00104 -0.00024 0.00111 2.08773 A16 2.09228 0.00001 0.00089 -0.00020 0.00074 2.09302 A17 2.09578 -0.00002 -0.00059 0.00034 -0.00028 2.09550 A18 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 1.95985 0.00008 0.00462 -0.00061 0.00453 1.96438 A20 1.91490 -0.00040 -0.01539 0.00036 -0.01610 1.89880 A21 1.93637 0.00007 0.00651 -0.00110 0.00543 1.94180 A22 1.90972 -0.00001 0.00286 -0.00100 0.00255 1.91226 A23 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 A24 1.88564 0.00034 0.00103 0.00220 0.00318 1.88882 A25 1.92851 0.00028 0.00033 0.00033 0.00175 1.93026 A26 2.03637 -0.00035 -0.00450 -0.00017 -0.00948 2.02689 A27 1.95219 -0.00024 0.00650 -0.00150 0.00601 1.95820 A28 1.80808 0.00004 0.01137 -0.00172 0.01082 1.81890 A29 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90750 A30 1.82161 0.00029 -0.01344 0.00258 -0.00896 1.81264 A31 2.15559 -0.00026 0.01209 -0.00191 0.00486 2.16046 A32 1.70107 0.00024 0.00580 -0.00202 0.00121 1.70228 A33 1.87818 -0.00053 -0.00390 0.00017 -0.00352 1.87466 A34 1.95852 0.00028 0.00571 -0.00043 0.00565 1.96417 D1 0.01442 -0.00013 -0.00141 0.00002 -0.00129 0.01313 D2 -3.12437 -0.00003 0.00049 -0.00059 0.00000 -3.12437 D3 -3.13320 -0.00011 -0.00103 -0.00060 -0.00160 -3.13480 D4 0.01119 0.00000 0.00087 -0.00121 -0.00030 0.01088 D5 -0.00447 0.00004 0.00235 -0.00087 0.00148 -0.00298 D6 3.13154 0.00003 0.00159 -0.00066 0.00087 3.13242 D7 -3.14002 0.00002 0.00197 -0.00025 0.00179 -3.13824 D8 -0.00401 0.00001 0.00121 -0.00004 0.00118 -0.00284 D9 -0.00602 0.00008 -0.00180 0.00063 -0.00126 -0.00728 D10 -3.13869 0.00015 0.00820 -0.00167 0.00675 -3.13194 D11 3.13278 -0.00003 -0.00370 0.00124 -0.00255 3.13022 D12 0.00010 0.00005 0.00630 -0.00106 0.00546 0.00556 D13 -0.01217 0.00007 0.00400 -0.00044 0.00357 -0.00860 D14 3.10082 0.00020 0.00405 -0.00372 0.00069 3.10151 D15 3.12049 -0.00001 -0.00608 0.00186 -0.00425 3.11623 D16 -0.04972 0.00012 -0.00603 -0.00141 -0.00713 -0.05684 D17 0.29689 -0.00008 -0.06999 0.00958 -0.06021 0.23667 D18 2.42464 -0.00032 -0.07407 0.00814 -0.06526 2.35939 D19 -1.77634 -0.00011 -0.07857 0.01041 -0.06825 -1.84459 D20 -2.83572 0.00000 -0.05988 0.00726 -0.05227 -2.88799 D21 -0.70796 -0.00024 -0.06396 0.00582 -0.05731 -0.76527 D22 1.37424 -0.00003 -0.06846 0.00810 -0.06030 1.31394 D23 0.02221 -0.00016 -0.00311 -0.00041 -0.00342 0.01879 D24 -3.11955 -0.00003 -0.00141 -0.00075 -0.00206 -3.12161 D25 -3.09206 -0.00030 -0.00257 0.00265 -0.00017 -3.09222 D26 0.04937 -0.00017 -0.00087 0.00230 0.00119 0.05056 D27 -1.64060 -0.00005 0.12596 -0.01145 0.11471 -1.52590 D28 0.41794 -0.00003 0.13812 -0.01357 0.12370 0.54163 D29 2.51318 -0.00010 0.12179 -0.01143 0.10937 2.62255 D30 1.47278 0.00009 0.12576 -0.01464 0.11168 1.58446 D31 -2.75186 0.00011 0.13792 -0.01676 0.12067 -2.63120 D32 -0.65662 0.00004 0.12158 -0.01462 0.10634 -0.55028 D33 -0.01393 0.00010 -0.00009 0.00107 0.00089 -0.01304 D34 3.13324 0.00011 0.00067 0.00086 0.00150 3.13474 D35 3.12783 -0.00002 -0.00179 0.00142 -0.00047 3.12736 D36 -0.00818 -0.00001 -0.00103 0.00121 0.00014 -0.00804 D37 0.99452 0.00021 0.02115 0.00199 0.02226 1.01678 D38 -1.03372 -0.00004 0.01367 0.00324 0.01666 -1.01706 D39 -3.13123 0.00004 0.01867 0.00080 0.01901 -3.11222 D40 1.12372 -0.00021 0.01118 0.00206 0.01341 1.13712 D41 -1.11855 0.00016 0.02176 0.00176 0.02329 -1.09527 D42 3.13639 -0.00009 0.01428 0.00301 0.01768 -3.12911 D43 0.10823 0.00002 -0.18931 0.02360 -0.16563 -0.05740 D44 2.23131 0.00020 -0.18309 0.02266 -0.16111 2.07020 D45 -2.05542 0.00033 -0.18417 0.02364 -0.16045 -2.21587 D46 -0.73558 -0.00019 0.10935 -0.01728 0.09294 -0.64264 D47 1.22840 -0.00058 0.10966 -0.01822 0.09135 1.31974 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.195020 0.001800 NO RMS Displacement 0.054647 0.001200 NO Predicted change in Energy=-1.652820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496044 -1.432773 0.014928 2 6 0 -0.259522 -1.759207 0.573089 3 6 0 0.796662 -0.833924 0.545344 4 6 0 0.605380 0.423759 -0.056904 5 6 0 -0.635910 0.734457 -0.631989 6 6 0 -1.684981 -0.185070 -0.590299 7 1 0 2.223993 -2.256967 1.332731 8 1 0 -2.313042 -2.152222 0.045230 9 1 0 -0.112158 -2.736779 1.028506 10 6 0 2.119688 -1.177442 1.126126 11 6 0 1.686133 1.464003 -0.066712 12 1 0 -0.784386 1.699249 -1.116184 13 1 0 -2.646937 0.066024 -1.033144 14 1 0 1.640925 2.083161 0.854478 15 8 0 3.032327 0.974980 -0.096174 16 8 0 3.193441 -1.324758 -1.306828 17 16 0 3.433238 -0.645137 -0.039552 18 1 0 1.623887 2.124979 -0.956243 19 1 0 2.281543 -0.658767 2.090063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395382 0.000000 3 C 2.428263 1.404437 0.000000 4 C 2.804970 2.431109 1.407501 0.000000 5 C 2.419756 2.795039 2.428620 1.402875 0.000000 6 C 1.399557 2.421428 2.805218 2.429185 1.395643 7 H 4.031696 2.644365 2.163864 3.425973 4.581244 8 H 1.089042 2.156395 3.414423 3.894008 3.406511 9 H 2.154742 1.088470 2.163390 3.417891 3.883432 10 C 3.791236 2.510964 1.485163 2.501306 3.786772 11 C 4.303978 3.818901 2.538945 1.500077 2.498732 12 H 3.405207 3.884591 3.417214 2.163423 1.089639 13 H 2.160880 3.407522 3.893572 3.414468 2.156840 14 H 4.786148 4.295890 3.052496 2.157912 3.035221 15 O 5.129890 4.331278 2.946503 2.489068 3.714958 16 O 4.873395 3.955476 3.068552 3.364176 4.399967 17 S 4.992110 3.905503 2.707264 3.023181 4.337307 18 H 4.830605 4.579627 3.419674 2.177226 2.673083 19 H 4.378976 3.157402 2.149816 2.931016 4.226367 6 7 8 9 10 6 C 0.000000 7 H 4.823990 0.000000 8 H 2.160566 4.717342 0.000000 9 H 3.406688 2.404241 2.480409 0.000000 10 C 4.290270 1.104057 4.665579 2.724371 0.000000 11 C 3.789195 4.011653 5.392868 4.698928 2.930540 12 H 2.153668 5.540684 4.303429 4.972920 4.662290 13 H 1.088356 5.892335 2.488974 4.304789 5.378603 14 H 4.277137 4.405157 5.850403 5.131804 3.306741 15 O 4.882917 3.625005 6.194543 4.992980 2.638153 16 O 5.060762 2.962451 5.730106 4.286558 2.663440 17 S 5.168284 2.437916 5.941231 4.252711 1.835094 18 H 4.052018 4.980059 5.898882 5.530802 3.935488 19 H 4.810618 1.769494 5.246138 3.342879 1.106524 11 12 13 14 15 11 C 0.000000 12 H 2.694475 0.000000 13 H 4.654443 2.478592 0.000000 14 H 1.110852 3.148497 5.100757 0.000000 15 O 1.432568 4.016502 5.827363 2.016880 0.000000 16 O 3.403976 5.000407 6.009925 4.323825 2.603927 17 S 2.738903 4.944051 6.201734 3.384566 1.669945 18 H 1.109968 2.450838 4.741851 1.811284 2.011447 19 H 3.084209 5.023961 5.879597 3.074936 2.830626 16 17 18 19 16 O 0.000000 17 S 1.457866 0.000000 18 H 3.806192 3.433311 0.000000 19 H 3.579660 2.421125 4.178724 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 2.839782 -0.909761 0.151106 2 6 0 1.621312 -1.424834 -0.292879 3 6 0 0.515944 -0.576679 -0.469616 4 6 0 0.639694 0.796817 -0.188101 5 6 0 1.863843 1.300933 0.275994 6 6 0 2.961749 0.454649 0.437932 7 1 0 -0.833476 -2.219837 -0.871371 8 1 0 3.695002 -1.571550 0.280119 9 1 0 1.526478 -2.489319 -0.499387 10 6 0 -0.788030 -1.118280 -0.930084 11 6 0 -0.496585 1.750849 -0.409291 12 1 0 1.960583 2.359968 0.513476 13 1 0 3.909845 0.854644 0.792386 14 1 0 -0.488415 2.133201 -1.452235 15 8 0 -1.813753 1.212914 -0.242130 16 8 0 -1.844327 -0.735708 1.484825 17 16 0 -2.125154 -0.392511 0.096039 18 1 0 -0.467951 2.607731 0.295664 19 1 0 -0.981220 -0.854472 -1.987193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871264 0.7813271 0.6543179 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 344.3128407283 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:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011105 -0.002673 0.000095 Ang= -1.31 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) = -0.772023278484E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9978 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 0.000193815 -0.000042633 -0.000044627 2 6 -0.000174124 -0.000197510 -0.000045645 3 6 0.000010309 -0.000125234 0.000177508 4 6 -0.000227703 0.000103683 0.000507987 5 6 -0.000387531 0.000121365 -0.000160165 6 6 0.000120827 0.000002472 -0.000083639 7 1 -0.000055247 -0.000118371 0.000021835 8 1 0.000014553 -0.000006619 -0.000050060 9 1 -0.000004109 0.000028860 0.000021901 10 6 0.000284317 -0.000276927 0.000178173 11 6 -0.000166755 0.000375185 -0.000641922 12 1 -0.000016884 0.000012632 0.000069262 13 1 0.000009715 -0.000036347 -0.000022025 14 1 0.000085223 0.000263551 0.000139336 15 8 0.000681770 0.000672966 0.000609173 16 8 -0.000239378 -0.000537949 -0.000418837 17 16 0.000180435 -0.000182184 0.000019308 18 1 -0.000183727 0.000042266 -0.000276255 19 1 -0.000125504 -0.000099207 -0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681770 RMS 0.000251389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908452 RMS 0.000208186 Search for a local minimum. Step number 6 out of a maximum of 111 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= 1.06D-04 DEPred=-1.65D-04 R=-6.42D-01 Trust test=-6.42D-01 RLast= 4.48D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00749 0.01446 0.01618 0.01849 Eigenvalues --- 0.01983 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02581 0.04443 0.05934 0.06457 0.07112 Eigenvalues --- 0.07609 0.09511 0.10380 0.12303 0.12440 Eigenvalues --- 0.14631 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21765 0.22003 0.22654 0.23490 Eigenvalues --- 0.24445 0.24730 0.32348 0.32503 0.32886 Eigenvalues --- 0.33133 0.33205 0.34307 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37448 0.39722 0.41453 Eigenvalues --- 0.43782 0.45083 0.45795 0.46230 0.57836 Eigenvalues --- 0.92264 Eigenvalue 1 is 6.06D-05 Eigenvector: D43 D44 D45 D28 D31 1 -0.37900 -0.37387 -0.37104 0.27484 0.26482 D27 D30 D29 D32 D46 1 0.25740 0.24738 0.24432 0.23430 0.22862 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94494778D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.134D+01 DidBck=T Rises=F En-DIIS coefs: 0.32718 0.00000 0.00000 0.00000 0.67282 Iteration 1 RMS(Cart)= 0.11439523 RMS(Int)= 0.24409542 Iteration 2 RMS(Cart)= 0.09671099 RMS(Int)= 0.17429501 Iteration 3 RMS(Cart)= 0.06956126 RMS(Int)= 0.11016619 Iteration 4 RMS(Cart)= 0.06654884 RMS(Int)= 0.05564608 Iteration 5 RMS(Cart)= 0.03828247 RMS(Int)= 0.03365615 Iteration 6 RMS(Cart)= 0.00717875 RMS(Int)= 0.03322663 Iteration 7 RMS(Cart)= 0.00024163 RMS(Int)= 0.03322623 Iteration 8 RMS(Cart)= 0.00001054 RMS(Int)= 0.03322623 Iteration 9 RMS(Cart)= 0.00000072 RMS(Int)= 0.03322623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00036 -0.00866 -0.00052 2.63637 R2 2.64478 0.00003 0.00010 -0.00046 0.01245 2.65723 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00071 2.05728 R4 2.65400 0.00011 0.00026 0.01345 0.00953 2.66354 R5 2.05691 -0.00002 -0.00007 0.00095 0.00088 2.05779 R6 2.65979 0.00056 0.00064 -0.00391 -0.01116 2.64863 R7 2.80655 0.00011 0.00055 0.00526 0.03842 2.84497 R8 2.65105 0.00033 0.00057 0.01706 0.00914 2.66019 R9 2.83473 0.00059 0.00091 0.01979 -0.00657 2.82816 R10 2.63738 -0.00007 -0.00029 -0.00861 -0.00465 2.63273 R11 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R12 2.05670 -0.00001 0.00003 0.00008 0.00010 2.05680 R13 2.08636 0.00011 -0.00013 0.00575 0.00562 2.09198 R14 3.46782 0.00014 0.00155 -0.03627 -0.00855 3.45928 R15 2.09103 -0.00007 -0.00071 0.00426 0.00355 2.09458 R16 2.09921 0.00026 0.00010 0.00284 0.00293 2.10214 R17 2.70716 0.00072 0.00189 -0.00974 -0.03731 2.66985 R18 2.09754 0.00026 0.00046 0.00229 0.00275 2.10028 R19 3.15574 0.00091 0.00234 0.01819 0.00772 3.16346 R20 2.75497 0.00065 0.00102 0.01324 0.01426 2.76923 A1 2.09574 0.00012 0.00021 -0.00809 -0.00165 2.09409 A2 2.09337 -0.00005 0.00009 0.00599 0.00297 2.09635 A3 2.09405 -0.00007 -0.00030 0.00211 -0.00131 2.09275 A4 2.09947 -0.00002 -0.00020 0.01722 0.00588 2.10535 A5 2.09144 0.00002 0.00030 -0.00680 -0.00094 2.09050 A6 2.09227 0.00000 -0.00011 -0.01040 -0.00494 2.08732 A7 2.08858 -0.00001 0.00021 -0.00735 -0.00934 2.07924 A8 2.10577 -0.00018 -0.00026 -0.07537 -0.02859 2.07719 A9 2.08871 0.00019 -0.00003 0.08336 0.03778 2.12649 A10 2.08696 -0.00014 -0.00032 -0.01459 0.00983 2.09680 A11 2.12296 0.00025 0.00088 0.11958 0.01452 2.13749 A12 2.07284 -0.00011 -0.00037 -0.10405 -0.02405 2.04879 A13 2.10242 -0.00005 -0.00006 0.01826 -0.00151 2.10091 A14 2.09304 0.00002 -0.00009 -0.01046 -0.00071 2.09232 A15 2.08773 0.00003 0.00015 -0.00780 0.00220 2.08993 A16 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08997 A17 2.09550 -0.00007 -0.00037 0.00084 -0.00050 2.09500 A18 2.09465 -0.00003 0.00014 0.00438 0.00356 2.09820 A19 1.96438 0.00007 0.00092 -0.02680 -0.01185 1.95253 A20 1.89880 -0.00032 -0.00544 0.08492 0.05940 1.95820 A21 1.94180 -0.00001 0.00086 -0.03065 -0.03399 1.90780 A22 1.91226 0.00009 0.00203 -0.00914 0.00170 1.91396 A23 1.85614 -0.00005 -0.00012 -0.00584 -0.00872 1.84743 A24 1.88882 0.00024 0.00200 -0.01501 -0.00965 1.87917 A25 1.93026 0.00020 0.00247 -0.00356 0.05623 1.98649 A26 2.02689 -0.00027 -0.00110 0.08319 -0.08357 1.94332 A27 1.95820 -0.00013 -0.00140 -0.05642 -0.04087 1.91733 A28 1.81890 -0.00001 -0.00123 -0.08513 -0.02992 1.78898 A29 1.90750 -0.00002 0.00024 0.00030 -0.00782 1.89969 A30 1.81264 0.00024 0.00098 0.06083 0.11157 1.92422 A31 2.16046 -0.00031 -0.00169 -0.02445 -0.18471 1.97575 A32 1.70228 0.00044 -0.00140 -0.01975 -0.11247 1.58982 A33 1.87466 -0.00040 -0.00252 0.01477 0.00173 1.87640 A34 1.96417 0.00011 0.00407 -0.02148 -0.00646 1.95771 D1 0.01313 -0.00007 -0.00343 -0.01214 -0.01592 -0.00279 D2 -3.12437 0.00000 -0.00343 -0.01879 -0.02359 3.13522 D3 -3.13480 -0.00007 -0.00377 -0.00964 -0.01306 3.13533 D4 0.01088 0.00000 -0.00378 -0.01630 -0.02073 -0.00985 D5 -0.00298 0.00002 0.00217 0.00206 0.00492 0.00194 D6 3.13242 0.00000 0.00148 0.00524 0.00712 3.13954 D7 -3.13824 0.00002 0.00251 -0.00045 0.00205 -3.13619 D8 -0.00284 0.00000 0.00182 0.00273 0.00425 0.00141 D9 -0.00728 0.00005 0.00031 0.01082 0.01020 0.00292 D10 -3.13194 0.00016 0.00549 -0.03354 -0.03112 3.12012 D11 3.13022 -0.00002 0.00032 0.01749 0.01786 -3.13510 D12 0.00556 0.00008 0.00550 -0.02688 -0.02346 -0.01789 D13 -0.00860 0.00003 0.00404 0.00067 0.00639 -0.00221 D14 3.10151 0.00022 0.01348 0.03402 0.05401 -3.12767 D15 3.11623 -0.00008 -0.00110 0.04305 0.04826 -3.11870 D16 -0.05684 0.00011 0.00834 0.07641 0.09587 0.03903 D17 0.23667 -0.00007 -0.01432 0.35274 0.34136 0.57804 D18 2.35939 -0.00013 -0.01494 0.38281 0.37826 2.73765 D19 -1.84459 -0.00004 -0.01540 0.39965 0.38228 -1.46231 D20 -2.88799 0.00004 -0.00914 0.30925 0.29936 -2.58863 D21 -0.76527 -0.00002 -0.00976 0.33931 0.33625 -0.42902 D22 1.31394 0.00007 -0.01022 0.35615 0.34027 1.65421 D23 0.01879 -0.00008 -0.00532 -0.01066 -0.01739 0.00140 D24 -3.12161 0.00001 -0.00539 -0.01998 -0.02581 3.13576 D25 -3.09222 -0.00028 -0.01451 -0.04705 -0.06329 3.12767 D26 0.05056 -0.00018 -0.01457 -0.05638 -0.07172 -0.02116 D27 -1.52590 -0.00010 -0.00518 -0.82372 -0.81382 -2.33972 D28 0.54163 -0.00015 -0.00567 -0.88043 -0.86992 -0.32828 D29 2.62255 -0.00013 -0.00628 -0.78189 -0.81412 1.80843 D30 1.58446 0.00009 0.00419 -0.78910 -0.76687 0.81759 D31 -2.63120 0.00004 0.00370 -0.84581 -0.82297 2.82902 D32 -0.55028 0.00006 0.00308 -0.74727 -0.76717 -1.31745 D33 -0.01304 0.00006 0.00223 0.00933 0.01180 -0.00125 D34 3.13474 0.00008 0.00292 0.00617 0.00961 -3.13884 D35 3.12736 -0.00003 0.00229 0.01863 0.02020 -3.13562 D36 -0.00804 -0.00001 0.00298 0.01546 0.01801 0.00997 D37 1.01678 0.00006 0.00881 -0.07739 -0.09909 0.91769 D38 -1.01706 -0.00012 0.00572 -0.05022 -0.04945 -1.06651 D39 -3.11222 -0.00001 0.00771 -0.06128 -0.07227 3.09870 D40 1.13712 -0.00019 0.00462 -0.03410 -0.02263 1.11449 D41 -1.09527 0.00011 0.00978 -0.08139 -0.08696 -1.18223 D42 -3.12911 -0.00007 0.00669 -0.05421 -0.03733 3.11675 D43 -0.05740 0.00007 0.00673 1.21392 1.16496 1.10756 D44 2.07020 0.00015 0.00830 1.19703 1.16761 -3.04537 D45 -2.21587 0.00022 0.00847 1.18824 1.19069 -1.02518 D46 -0.64264 -0.00011 -0.00868 -0.73222 -0.67941 -1.32205 D47 1.31974 -0.00030 -0.01095 -0.73227 -0.73184 0.58791 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460868 0.001800 NO RMS Displacement 0.347938 0.001200 NO Predicted change in Energy=-8.118846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553395 -1.391620 0.113850 2 6 0 -0.292462 -1.766151 0.578705 3 6 0 0.800455 -0.881374 0.482059 4 6 0 0.604843 0.385245 -0.085285 5 6 0 -0.668592 0.761237 -0.552881 6 6 0 -1.743491 -0.119605 -0.454555 7 1 0 2.298023 -2.401775 0.905645 8 1 0 -2.390403 -2.083868 0.187370 9 1 0 -0.150351 -2.749789 1.023720 10 6 0 2.138658 -1.312322 1.020582 11 6 0 1.715523 1.376234 -0.240661 12 1 0 -0.817220 1.749208 -0.988335 13 1 0 -2.726429 0.172762 -0.819236 14 1 0 1.446651 2.406484 0.081420 15 8 0 2.803820 1.065666 0.605047 16 8 0 3.490858 -0.693591 -1.193310 17 16 0 3.523028 -0.401852 0.242409 18 1 0 2.048543 1.406892 -1.300574 19 1 0 2.176177 -1.114214 2.110493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395104 0.000000 3 C 2.436501 1.409482 0.000000 4 C 2.802659 2.423746 1.401594 0.000000 5 C 2.421197 2.794575 2.434619 1.407712 0.000000 6 C 1.406144 2.425742 2.815883 2.430207 1.393182 7 H 4.059652 2.687288 2.175720 3.408267 4.575232 8 H 1.088667 2.157647 3.422632 3.891319 3.406938 9 H 2.154302 1.088933 2.165272 3.410080 3.883496 10 C 3.802592 2.512282 1.505493 2.541114 3.828326 11 C 4.297966 3.818108 2.540957 1.496599 2.481876 12 H 3.409041 3.884422 3.420364 2.167523 1.089861 13 H 2.166552 3.411425 3.904290 3.417779 2.156836 14 H 4.840136 4.547823 3.374624 2.195868 2.753803 15 O 5.026416 4.196052 2.796348 2.403129 3.673027 16 O 5.257414 4.313228 3.174963 3.274246 4.452830 17 S 5.173609 4.066002 2.774847 3.040182 4.422096 18 H 4.775586 4.368089 3.157794 2.145917 2.891149 19 H 4.239486 2.977512 2.144440 3.088512 4.324765 6 7 8 9 10 6 C 0.000000 7 H 4.836556 0.000000 8 H 2.165385 4.753769 0.000000 9 H 3.411929 2.475801 2.482088 0.000000 10 C 4.320842 1.107031 4.669252 2.702940 0.000000 11 C 3.774660 3.990824 5.386477 4.701511 2.999685 12 H 2.152988 5.524722 4.306931 4.973334 4.705945 13 H 1.088411 5.903268 2.493702 4.309752 5.409203 14 H 4.104315 4.952125 5.907408 5.479552 3.897488 15 O 4.817226 3.517008 6.088840 4.843564 2.503985 16 O 5.317294 2.957425 6.199062 4.733030 2.666944 17 S 5.319928 2.437255 6.148241 4.429104 1.830571 18 H 4.174382 4.408581 5.839831 5.245520 3.576313 19 H 4.788790 1.767574 5.048988 3.044489 1.108404 11 12 13 14 15 11 C 0.000000 12 H 2.667004 0.000000 13 H 4.638322 2.481704 0.000000 14 H 1.112404 2.588726 4.818225 0.000000 15 O 1.412822 4.014726 5.780097 1.978354 0.000000 16 O 2.888517 4.956694 6.288494 3.926090 2.607891 17 S 2.581089 4.997953 6.364981 3.496284 1.674029 18 H 1.111422 2.902976 4.955313 1.808692 2.078045 19 H 3.455786 5.173234 5.854500 4.128518 2.722533 16 17 18 19 16 O 0.000000 17 S 1.465413 0.000000 18 H 2.550256 2.797580 0.000000 19 H 3.580562 2.410644 4.243542 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 2.950230 -0.833837 0.132971 2 6 0 1.719478 -1.441622 -0.116350 3 6 0 0.547601 -0.667688 -0.236223 4 6 0 0.633372 0.725125 -0.105149 5 6 0 1.876496 1.336217 0.145576 6 6 0 3.030011 0.563943 0.263694 7 1 0 -0.803783 -2.365174 -0.074788 8 1 0 3.849175 -1.440232 0.229817 9 1 0 1.662485 -2.523829 -0.222915 10 6 0 -0.756586 -1.358630 -0.533219 11 6 0 -0.564967 1.616485 -0.201432 12 1 0 1.939260 2.420047 0.241338 13 1 0 3.989451 1.038848 0.460112 14 1 0 -0.409079 2.510853 -0.844276 15 8 0 -1.641551 0.963309 -0.842052 16 8 0 -2.097708 -0.188384 1.452859 17 16 0 -2.200849 -0.369561 0.002351 18 1 0 -0.868058 1.952469 0.813708 19 1 0 -0.845598 -1.519354 -1.626290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709103 0.7488817 0.6345064 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 344.9078263021 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:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997181 0.073998 0.012283 -0.001791 Ang= 8.61 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) = -0.741250347190E-01 A.U. after 19 cycles NFock= 18 Conv=0.34D-08 -V/T= 0.9978 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 0.001626430 0.003632981 -0.001393234 2 6 0.000103776 0.001009080 -0.000139958 3 6 0.006072641 -0.005825922 0.003650980 4 6 -0.009211088 0.001291386 -0.000801585 5 6 -0.000192008 -0.001983562 0.001282301 6 6 0.000839622 -0.004207834 0.001438054 7 1 -0.001396612 0.001216989 -0.000933099 8 1 0.000227291 0.000302520 0.000093840 9 1 -0.000107877 0.000212342 -0.000446605 10 6 -0.006450401 -0.004976414 -0.003261209 11 6 -0.007648634 0.009646419 -0.003718970 12 1 0.000313156 -0.000550977 -0.000099959 13 1 0.000255769 -0.000260696 0.000312929 14 1 -0.001896941 -0.001101417 -0.000216810 15 8 0.012282677 0.013987582 -0.000954943 16 8 0.000724287 0.003122074 -0.000166457 17 16 0.002885257 -0.017489124 0.006921908 18 1 0.001490164 0.001374473 -0.001431495 19 1 0.000082490 0.000600101 -0.000135689 ------------------------------------------------------------------- Cartesian Forces: Max 0.017489124 RMS 0.004579158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013988233 RMS 0.002964707 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.18D-03 DEPred=-8.12D-03 R=-3.92D-01 Trust test=-3.92D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51951. Iteration 1 RMS(Cart)= 0.09266955 RMS(Int)= 0.06914062 Iteration 2 RMS(Cart)= 0.06300954 RMS(Int)= 0.01332007 Iteration 3 RMS(Cart)= 0.01314726 RMS(Int)= 0.00615727 Iteration 4 RMS(Cart)= 0.00022375 RMS(Int)= 0.00615436 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.00615436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 -0.00267 -0.00023 0.00000 -0.00170 2.63467 R2 2.65723 -0.00502 -0.00653 0.00000 -0.00878 2.64844 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66354 -0.00231 -0.00401 0.00000 -0.00324 2.66030 R5 2.05779 -0.00039 -0.00037 0.00000 -0.00037 2.05741 R6 2.64863 0.00676 0.00570 0.00000 0.00734 2.65597 R7 2.84497 -0.00605 -0.01935 0.00000 -0.02450 2.82047 R8 2.66019 -0.00147 -0.00357 0.00000 -0.00212 2.65807 R9 2.82816 0.00993 0.00485 0.00000 0.00923 2.83739 R10 2.63273 -0.00041 0.00190 0.00000 0.00112 2.63385 R11 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R12 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R13 2.09198 -0.00130 -0.00227 0.00000 -0.00227 2.08971 R14 3.45928 0.00131 0.00172 0.00000 -0.00211 3.45716 R15 2.09458 -0.00002 -0.00129 0.00000 -0.00129 2.09329 R16 2.10214 -0.00062 -0.00126 0.00000 -0.00126 2.10088 R17 2.66985 0.01394 0.01805 0.00000 0.02325 2.69309 R18 2.10028 0.00185 -0.00130 0.00000 -0.00130 2.09898 R19 3.16346 0.01399 -0.00325 0.00000 -0.00230 3.16116 R20 2.76923 -0.00047 -0.00674 0.00000 -0.00674 2.76249 A1 2.09409 0.00103 0.00033 0.00000 -0.00070 2.09338 A2 2.09635 -0.00048 -0.00122 0.00000 -0.00070 2.09565 A3 2.09275 -0.00054 0.00088 0.00000 0.00140 2.09414 A4 2.10535 0.00061 -0.00179 0.00000 0.00027 2.10562 A5 2.09050 -0.00044 -0.00012 0.00000 -0.00115 2.08936 A6 2.08732 -0.00017 0.00191 0.00000 0.00088 2.08821 A7 2.07924 -0.00059 0.00414 0.00000 0.00427 2.08351 A8 2.07719 -0.00436 0.00956 0.00000 0.00090 2.07809 A9 2.12649 0.00496 -0.01358 0.00000 -0.00492 2.12157 A10 2.09680 -0.00252 -0.00597 0.00000 -0.01011 2.08668 A11 2.13749 0.00020 0.00026 0.00000 0.01862 2.15611 A12 2.04879 0.00230 0.00559 0.00000 -0.00843 2.04036 A13 2.10091 0.00063 0.00197 0.00000 0.00538 2.10629 A14 2.09232 -0.00049 -0.00024 0.00000 -0.00194 2.09038 A15 2.08993 -0.00014 -0.00172 0.00000 -0.00342 2.08650 A16 2.08997 0.00084 0.00120 0.00000 0.00085 2.09082 A17 2.09500 -0.00065 0.00040 0.00000 0.00058 2.09558 A18 2.09820 -0.00019 -0.00161 0.00000 -0.00143 2.09677 A19 1.95253 -0.00092 0.00381 0.00000 0.00152 1.95404 A20 1.95820 0.00144 -0.02249 0.00000 -0.01894 1.93925 A21 1.90780 -0.00093 0.01484 0.00000 0.01538 1.92319 A22 1.91396 0.00049 -0.00220 0.00000 -0.00468 1.90928 A23 1.84743 0.00078 0.00401 0.00000 0.00444 1.85186 A24 1.87917 -0.00093 0.00336 0.00000 0.00375 1.88292 A25 1.98649 0.00106 -0.03012 0.00000 -0.03834 1.94815 A26 1.94332 -0.00358 0.04834 0.00000 0.07959 2.02290 A27 1.91733 0.00012 0.01811 0.00000 0.01172 1.92905 A28 1.78898 0.00215 0.00992 0.00000 -0.00041 1.78857 A29 1.89969 -0.00030 0.00410 0.00000 0.00612 1.90581 A30 1.92422 0.00070 -0.05331 0.00000 -0.06283 1.86139 A31 1.97575 0.00052 0.09343 0.00000 0.12700 2.10274 A32 1.58982 0.00322 0.05780 0.00000 0.07459 1.66440 A33 1.87640 0.00013 0.00093 0.00000 0.00200 1.87840 A34 1.95771 -0.00412 0.00042 0.00000 -0.00137 1.95633 D1 -0.00279 0.00007 0.00894 0.00000 0.00888 0.00609 D2 3.13522 0.00022 0.01226 0.00000 0.01262 -3.13535 D3 3.13533 0.00003 0.00761 0.00000 0.00741 -3.14045 D4 -0.00985 0.00018 0.01093 0.00000 0.01115 0.00130 D5 0.00194 -0.00004 -0.00333 0.00000 -0.00361 -0.00167 D6 3.13954 -0.00008 -0.00415 0.00000 -0.00414 3.13540 D7 -3.13619 0.00000 -0.00199 0.00000 -0.00213 -3.13832 D8 0.00141 -0.00004 -0.00282 0.00000 -0.00266 -0.00125 D9 0.00292 0.00001 -0.00464 0.00000 -0.00409 -0.00117 D10 3.12012 0.00016 0.01266 0.00000 0.01354 3.13366 D11 -3.13510 -0.00014 -0.00795 0.00000 -0.00782 3.14026 D12 -0.01789 0.00001 0.00935 0.00000 0.00980 -0.00809 D13 -0.00221 -0.00013 -0.00517 0.00000 -0.00584 -0.00805 D14 -3.12767 0.00082 -0.02842 0.00000 -0.03047 3.12505 D15 -3.11870 -0.00015 -0.02286 0.00000 -0.02401 3.14048 D16 0.03903 0.00080 -0.04610 0.00000 -0.04864 -0.00961 D17 0.57804 -0.00027 -0.14606 0.00000 -0.14707 0.43097 D18 2.73765 0.00076 -0.16261 0.00000 -0.16609 2.57156 D19 -1.46231 -0.00010 -0.16314 0.00000 -0.16333 -1.62563 D20 -2.58863 -0.00020 -0.12837 0.00000 -0.12891 -2.71754 D21 -0.42902 0.00084 -0.14491 0.00000 -0.14793 -0.57695 D22 1.65421 -0.00003 -0.14545 0.00000 -0.14516 1.50905 D23 0.00140 0.00016 0.01081 0.00000 0.01114 0.01255 D24 3.13576 0.00044 0.01448 0.00000 0.01438 -3.13305 D25 3.12767 -0.00075 0.03297 0.00000 0.03441 -3.12111 D26 -0.02116 -0.00047 0.03664 0.00000 0.03764 0.01648 D27 -2.33972 -0.00124 0.36320 0.00000 0.36015 -1.97957 D28 -0.32828 -0.00025 0.38767 0.00000 0.38723 0.05895 D29 1.80843 -0.00169 0.36612 0.00000 0.37045 2.17888 D30 0.81759 -0.00028 0.34038 0.00000 0.33615 1.15374 D31 2.82902 0.00071 0.36485 0.00000 0.36323 -3.09093 D32 -1.31745 -0.00073 0.34331 0.00000 0.34645 -0.97099 D33 -0.00125 -0.00008 -0.00659 0.00000 -0.00643 -0.00768 D34 -3.13884 -0.00004 -0.00577 0.00000 -0.00590 3.13844 D35 -3.13562 -0.00036 -0.01025 0.00000 -0.00966 3.13791 D36 0.00997 -0.00032 -0.00943 0.00000 -0.00913 0.00084 D37 0.91769 -0.00278 0.03991 0.00000 0.04506 0.96275 D38 -1.06651 0.00043 0.01704 0.00000 0.01825 -1.04826 D39 3.09870 -0.00257 0.02767 0.00000 0.03028 3.12898 D40 1.11449 0.00064 0.00479 0.00000 0.00347 1.11796 D41 -1.18223 -0.00190 0.03308 0.00000 0.03511 -1.14712 D42 3.11675 0.00131 0.01021 0.00000 0.00831 3.12506 D43 1.10756 -0.00573 -0.51916 0.00000 -0.51442 0.59314 D44 -3.04537 -0.00500 -0.52288 0.00000 -0.51882 2.71899 D45 -1.02518 -0.00394 -0.53522 0.00000 -0.53736 -1.56254 D46 -1.32205 0.00472 0.30467 0.00000 0.29545 -1.02660 D47 0.58791 0.00560 0.33274 0.00000 0.33132 0.91922 Item Value Threshold Converged? Maximum Force 0.013988 0.000450 NO RMS Force 0.002965 0.000300 NO Maximum Displacement 0.712311 0.001800 NO RMS Displacement 0.158772 0.001200 NO Predicted change in Energy=-3.819173D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528240 -1.409243 0.074563 2 6 0 -0.277484 -1.762919 0.578879 3 6 0 0.803402 -0.863411 0.512630 4 6 0 0.613135 0.401305 -0.070172 5 6 0 -0.649524 0.744661 -0.586204 6 6 0 -1.715549 -0.150129 -0.511730 7 1 0 2.241327 -2.374166 1.091275 8 1 0 -2.358082 -2.111827 0.131629 9 1 0 -0.134676 -2.744235 1.028293 10 6 0 2.124364 -1.274700 1.072578 11 6 0 1.693485 1.439135 -0.171153 12 1 0 -0.798789 1.721341 -1.046041 13 1 0 -2.689578 0.125900 -0.911269 14 1 0 1.468348 2.327387 0.458359 15 8 0 2.980058 1.046358 0.299415 16 8 0 3.389378 -0.999216 -1.257058 17 16 0 3.501818 -0.533293 0.123983 18 1 0 1.825381 1.762714 -1.225490 19 1 0 2.215462 -0.938095 2.123979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394207 0.000000 3 C 2.434417 1.407770 0.000000 4 C 2.807939 2.428648 1.405477 0.000000 5 C 2.418275 2.789944 2.429881 1.406589 0.000000 6 C 1.401497 2.420444 2.811262 2.433479 1.393773 7 H 4.021742 2.642078 2.164449 3.420994 4.571437 8 H 1.088815 2.156539 3.420334 3.896753 3.404993 9 H 2.152632 1.088737 2.164115 3.414713 3.878667 10 C 3.788885 2.500194 1.492529 2.529562 3.811015 11 C 4.307336 3.834112 2.561547 1.501481 2.478761 12 H 3.404175 3.879715 3.417223 2.165259 1.089787 13 H 2.162692 3.406813 3.899632 3.419240 2.156467 14 H 4.805127 4.448939 3.259799 2.172677 2.842801 15 O 5.138608 4.310651 2.903534 2.480929 3.748227 16 O 5.111195 4.171305 3.136481 3.328315 4.450156 17 S 5.105998 4.000254 2.746175 3.042311 4.401270 18 H 4.795647 4.484181 3.310896 2.158179 2.751414 19 H 4.293878 3.046710 2.143814 3.029148 4.287762 6 7 8 9 10 6 C 0.000000 7 H 4.813816 0.000000 8 H 2.162179 4.705773 0.000000 9 H 3.405909 2.405474 2.479412 0.000000 10 C 4.303443 1.105828 4.656017 2.695321 0.000000 11 C 3.776674 4.054025 5.395943 4.720320 3.016194 12 H 2.151357 5.530244 4.302497 4.968428 4.691443 13 H 1.088373 5.879994 2.490974 4.304312 5.391787 14 H 4.149260 4.806525 5.869833 5.349379 3.712500 15 O 4.913070 3.587862 6.204678 4.959982 2.591777 16 O 5.228455 2.953503 6.016615 4.548283 2.665213 17 S 5.269901 2.431729 6.068794 4.350876 1.829453 18 H 4.087372 4.759642 5.861331 5.406843 3.820523 19 H 4.797988 1.769024 5.124881 3.160034 1.107720 11 12 13 14 15 11 C 0.000000 12 H 2.656407 0.000000 13 H 4.635040 2.477635 0.000000 14 H 1.111739 2.787548 4.900079 0.000000 15 O 1.425123 4.067620 5.870073 1.987854 0.000000 16 O 3.162403 4.998670 6.191862 4.207053 2.602792 17 S 2.692145 4.994753 6.311867 3.525662 1.672815 18 H 1.110732 2.630624 4.812769 1.811539 2.042493 19 H 3.345342 5.119310 5.865512 3.741101 2.802088 16 17 18 19 16 O 0.000000 17 S 1.461849 0.000000 18 H 3.174168 3.146930 0.000000 19 H 3.579557 2.412169 4.320356 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 2.910460 -0.871317 0.138561 2 6 0 1.681538 -1.436756 -0.198840 3 6 0 0.536454 -0.630778 -0.343750 4 6 0 0.639964 0.756505 -0.143510 5 6 0 1.881752 1.316161 0.207547 6 6 0 3.011512 0.511379 0.343825 7 1 0 -0.791996 -2.337737 -0.423436 8 1 0 3.790395 -1.503322 0.247198 9 1 0 1.606080 -2.512062 -0.351716 10 6 0 -0.759054 -1.271770 -0.715813 11 6 0 -0.514530 1.704696 -0.293581 12 1 0 1.964186 2.390390 0.371466 13 1 0 3.968613 0.954201 0.612937 14 1 0 -0.369234 2.394170 -1.153511 15 8 0 -1.775566 1.108828 -0.586335 16 8 0 -1.999442 -0.441599 1.492266 17 16 0 -2.171892 -0.390176 0.041536 18 1 0 -0.651835 2.300969 0.633421 19 1 0 -0.894439 -1.250334 -1.815020 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0760913 0.7571944 0.6364756 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 343.8995922262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027597 0.004440 -0.000682 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999398 -0.034190 -0.005760 0.001000 Ang= -3.98 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) = -0.776510606222E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9977 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 0.000530139 0.000884260 -0.000442855 2 6 0.000024681 0.000319258 -0.000126604 3 6 0.001825742 -0.001042303 0.000614073 4 6 -0.001922293 -0.000574975 0.002071573 5 6 0.000025336 -0.000355087 0.000570405 6 6 0.000333579 -0.001155469 0.000252170 7 1 -0.000371000 0.000263201 -0.000349427 8 1 0.000068581 0.000080131 0.000028472 9 1 -0.000031496 0.000015351 -0.000135512 10 6 -0.002007856 -0.000656590 -0.001301079 11 6 -0.000705468 0.001538254 -0.002172823 12 1 0.000105244 -0.000120188 -0.000074125 13 1 0.000077167 -0.000059239 0.000080949 14 1 -0.000286212 -0.000197394 0.000246358 15 8 0.002231110 0.003890821 0.000235982 16 8 0.000210609 0.000608816 -0.000109049 17 16 -0.000531773 -0.004153715 0.001276302 18 1 0.000354439 0.000423428 -0.000735621 19 1 0.000069472 0.000291440 0.000070811 ------------------------------------------------------------------- Cartesian Forces: Max 0.004153715 RMS 0.001119901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003601713 RMS 0.000723640 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00865 0.01596 0.01620 0.01722 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02516 0.04398 0.05872 0.06565 0.07097 Eigenvalues --- 0.07568 0.09837 0.10703 0.12176 0.12357 Eigenvalues --- 0.15452 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21731 0.22001 0.22684 0.23069 Eigenvalues --- 0.24279 0.24713 0.32493 0.32544 0.32889 Eigenvalues --- 0.33161 0.33229 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38368 0.39555 0.41448 Eigenvalues --- 0.43923 0.45746 0.46105 0.46437 0.50150 Eigenvalues --- 0.91979 RFO step: Lambda=-1.86049797D-04 EMin= 2.76811703D-04 Quartic linear search produced a step of -0.10382. Iteration 1 RMS(Cart)= 0.01815877 RMS(Int)= 0.00053626 Iteration 2 RMS(Cart)= 0.00028030 RMS(Int)= 0.00049170 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 -0.00087 0.00013 -0.00158 -0.00157 2.63310 R2 2.64844 -0.00140 -0.00039 -0.00147 -0.00204 2.64640 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R4 2.66030 -0.00066 -0.00046 -0.00040 -0.00081 2.65949 R5 2.05741 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R6 2.65597 0.00041 0.00038 -0.00255 -0.00207 2.65389 R7 2.82047 -0.00284 -0.00132 -0.00425 -0.00601 2.81446 R8 2.65807 -0.00048 -0.00049 -0.00050 -0.00087 2.65720 R9 2.83739 0.00248 0.00001 0.00322 0.00357 2.84095 R10 2.63385 -0.00018 0.00026 -0.00084 -0.00064 2.63321 R11 2.05940 -0.00009 -0.00001 -0.00014 -0.00016 2.05924 R12 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R13 2.08971 -0.00031 -0.00022 -0.00041 -0.00062 2.08909 R14 3.45716 -0.00032 0.00056 -0.00261 -0.00238 3.45479 R15 2.09329 0.00016 -0.00012 0.00080 0.00067 2.09396 R16 2.10088 0.00004 -0.00012 0.00026 0.00014 2.10103 R17 2.69309 0.00235 0.00119 0.00110 0.00273 2.69583 R18 2.09898 0.00086 -0.00013 0.00235 0.00222 2.10120 R19 3.16116 0.00360 -0.00041 0.00730 0.00703 3.16819 R20 2.76249 -0.00011 -0.00065 0.00106 0.00042 2.76291 A1 2.09338 0.00011 0.00014 -0.00052 -0.00047 2.09291 A2 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09598 A3 2.09414 -0.00005 0.00003 0.00007 0.00015 2.09429 A4 2.10562 0.00008 -0.00039 0.00077 0.00054 2.10616 A5 2.08936 -0.00009 0.00010 -0.00042 -0.00041 2.08895 A6 2.08821 0.00001 0.00029 -0.00034 -0.00013 2.08807 A7 2.08351 0.00015 0.00038 0.00000 0.00042 2.08393 A8 2.07809 -0.00100 0.00182 -0.00552 -0.00437 2.07372 A9 2.12157 0.00085 -0.00220 0.00549 0.00392 2.12549 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00119 2.08549 A11 2.15611 0.00081 -0.00188 0.00431 0.00380 2.15991 A12 2.04036 -0.00012 0.00199 -0.00346 -0.00261 2.03775 A13 2.10629 0.00020 -0.00016 0.00083 0.00094 2.10724 A14 2.09038 -0.00016 0.00015 -0.00089 -0.00088 2.08951 A15 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A16 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09061 A17 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A18 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09713 A19 1.95404 -0.00040 0.00060 -0.00325 -0.00284 1.95121 A20 1.93925 0.00004 -0.00253 0.00629 0.00403 1.94328 A21 1.92319 0.00011 0.00137 -0.00281 -0.00138 1.92180 A22 1.90928 0.00027 0.00005 0.00034 0.00023 1.90951 A23 1.85186 0.00023 0.00034 0.00162 0.00200 1.85386 A24 1.88292 -0.00024 0.00028 -0.00243 -0.00215 1.88078 A25 1.94815 -0.00011 -0.00204 0.00198 -0.00075 1.94740 A26 2.02290 -0.00096 0.00140 -0.00824 -0.00435 2.01855 A27 1.92905 0.00050 0.00240 -0.00052 0.00141 1.93046 A28 1.78857 0.00003 0.00203 -0.00393 -0.00271 1.78585 A29 1.90581 0.00003 0.00018 0.00153 0.00185 1.90766 A30 1.86139 0.00054 -0.00413 0.00966 0.00474 1.86613 A31 2.10274 -0.00162 0.00549 -0.01726 -0.00904 2.09370 A32 1.66440 0.00129 0.00381 -0.00109 0.00409 1.66850 A33 1.87840 0.00017 -0.00002 0.00121 0.00125 1.87965 A34 1.95633 -0.00078 0.00023 -0.00445 -0.00438 1.95195 D1 0.00609 0.00001 0.00087 -0.00339 -0.00254 0.00355 D2 -3.13535 0.00015 0.00114 -0.00272 -0.00157 -3.13692 D3 -3.14045 -0.00003 0.00075 -0.00206 -0.00132 3.14142 D4 0.00130 0.00010 0.00103 -0.00139 -0.00035 0.00095 D5 -0.00167 -0.00003 -0.00029 0.00155 0.00125 -0.00042 D6 3.13540 -0.00005 -0.00040 0.00130 0.00091 3.13631 D7 -3.13832 0.00001 -0.00018 0.00022 0.00004 -3.13829 D8 -0.00125 -0.00001 -0.00029 -0.00003 -0.00031 -0.00156 D9 -0.00117 0.00003 -0.00050 0.00108 0.00061 -0.00057 D10 3.13366 0.00030 0.00112 -0.00402 -0.00285 3.13081 D11 3.14026 -0.00010 -0.00078 0.00041 -0.00036 3.13990 D12 -0.00809 0.00016 0.00085 -0.00469 -0.00382 -0.01191 D13 -0.00805 -0.00005 -0.00043 0.00303 0.00258 -0.00547 D14 3.12505 0.00048 -0.00252 0.02381 0.02118 -3.13696 D15 3.14048 -0.00032 -0.00208 0.00831 0.00618 -3.13653 D16 -0.00961 0.00022 -0.00416 0.02909 0.02477 0.01517 D17 0.43097 -0.00003 -0.01392 0.02548 0.01151 0.44248 D18 2.57156 0.00007 -0.01525 0.02816 0.01269 2.58425 D19 -1.62563 -0.00013 -0.01565 0.02733 0.01169 -1.61394 D20 -2.71754 0.00024 -0.01227 0.02024 0.00795 -2.70958 D21 -0.57695 0.00034 -0.01360 0.02292 0.00914 -0.56781 D22 1.50905 0.00014 -0.01400 0.02209 0.00813 1.51718 D23 0.01255 0.00003 0.00100 -0.00489 -0.00388 0.00867 D24 -3.13305 0.00021 0.00140 0.00116 0.00254 -3.13051 D25 -3.12111 -0.00047 0.00302 -0.02434 -0.02123 3.14085 D26 0.01648 -0.00029 0.00341 -0.01830 -0.01481 0.00168 D27 -1.97957 -0.00035 0.03519 -0.08140 -0.04644 -2.02602 D28 0.05895 -0.00106 0.03727 -0.09075 -0.05352 0.00543 D29 2.17888 -0.00066 0.03471 -0.08435 -0.04928 2.12960 D30 1.15374 0.00016 0.03312 -0.06113 -0.02831 1.12543 D31 -3.09093 -0.00055 0.03520 -0.07048 -0.03538 -3.12631 D32 -0.97099 -0.00014 0.03264 -0.06408 -0.03115 -1.00214 D33 -0.00768 0.00000 -0.00065 0.00259 0.00196 -0.00572 D34 3.13844 0.00003 -0.00054 0.00285 0.00230 3.14075 D35 3.13791 -0.00018 -0.00105 -0.00344 -0.00445 3.13346 D36 0.00084 -0.00015 -0.00094 -0.00318 -0.00410 -0.00326 D37 0.96275 -0.00001 0.00330 -0.01755 -0.01382 0.94893 D38 -1.04826 0.00028 0.00151 -0.01263 -0.01103 -1.05930 D39 3.12898 -0.00030 0.00239 -0.01713 -0.01450 3.11448 D40 1.11796 -0.00001 0.00060 -0.01221 -0.01171 1.10625 D41 -1.14712 -0.00002 0.00297 -0.01634 -0.01318 -1.16029 D42 3.12506 0.00027 0.00118 -0.01142 -0.01039 3.11466 D43 0.59314 -0.00019 -0.05034 0.09267 0.04273 0.63587 D44 2.71899 -0.00084 -0.05063 0.08773 0.03747 2.75646 D45 -1.56254 -0.00060 -0.05117 0.09142 0.04016 -1.52238 D46 -1.02660 0.00044 0.03021 -0.04120 -0.01172 -1.03832 D47 0.91922 0.00103 0.03210 -0.04154 -0.00954 0.90968 Item Value Threshold Converged? Maximum Force 0.003602 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.085786 0.001800 NO RMS Displacement 0.018141 0.001200 NO Predicted change in Energy=-9.242293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527864 -1.409554 0.075124 2 6 0 -0.276268 -1.763965 0.574519 3 6 0 0.803346 -0.863399 0.511072 4 6 0 0.611318 0.403733 -0.063199 5 6 0 -0.653649 0.749100 -0.570919 6 6 0 -1.718189 -0.147275 -0.500715 7 1 0 2.235132 -2.379464 1.071878 8 1 0 -2.356429 -2.113737 0.128969 9 1 0 -0.131321 -2.747862 1.017459 10 6 0 2.119491 -1.280033 1.069949 11 6 0 1.695491 1.437874 -0.186628 12 1 0 -0.804137 1.727412 -1.026678 13 1 0 -2.693466 0.130139 -0.895939 14 1 0 1.465118 2.345372 0.412963 15 8 0 2.973839 1.055803 0.318298 16 8 0 3.413042 -0.980560 -1.241320 17 16 0 3.504080 -0.525207 0.145047 18 1 0 1.840975 1.727318 -1.250299 19 1 0 2.203729 -0.958127 2.126885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393375 0.000000 3 C 2.433696 1.407342 0.000000 4 C 2.807711 2.427634 1.404380 0.000000 5 C 2.416901 2.787461 2.427693 1.406130 0.000000 6 C 1.400416 2.418460 2.809748 2.433441 1.393435 7 H 4.011780 2.633123 2.159391 3.416336 4.564181 8 H 1.088712 2.155905 3.419580 3.896422 3.403695 9 H 2.151603 1.088696 2.163616 3.413486 3.876147 10 C 3.782810 2.493853 1.489351 2.528572 3.807904 11 C 4.308872 3.836528 2.564871 1.503367 2.478013 12 H 3.402691 3.877136 3.414817 2.164239 1.089705 13 H 2.161538 3.404808 3.898011 3.419050 2.156294 14 H 4.813683 4.466002 3.277770 2.173860 2.829361 15 O 5.138331 4.310445 2.903710 2.480371 3.747458 16 O 5.131239 4.185929 3.145650 3.339744 4.469803 17 S 5.109542 4.001250 2.746327 3.045384 4.407174 18 H 4.790176 4.472330 3.300138 2.161745 2.764348 19 H 4.282324 3.034733 2.140303 3.030990 4.284551 6 7 8 9 10 6 C 0.000000 7 H 4.804630 0.000000 8 H 2.161210 4.694904 0.000000 9 H 3.403830 2.395575 2.478434 0.000000 10 C 4.298595 1.105497 4.649125 2.687644 0.000000 11 C 3.776845 4.055505 5.397370 4.723077 3.024199 12 H 2.150948 5.523361 4.301112 4.965809 4.689154 13 H 1.088267 5.870391 2.489782 4.302159 5.386822 14 H 4.145062 4.832304 5.879501 5.371692 3.742112 15 O 4.912566 3.593692 6.204320 4.959709 2.598272 16 O 5.250942 2.948777 6.037266 4.559380 2.665506 17 S 5.275598 2.430538 6.072006 4.349419 1.828194 18 H 4.091898 4.734292 5.854425 5.390725 3.808580 19 H 4.789907 1.770374 5.110983 3.144271 1.108076 11 12 13 14 15 11 C 0.000000 12 H 2.652858 0.000000 13 H 4.634246 2.477486 0.000000 14 H 1.111816 2.757527 4.890225 0.000000 15 O 1.426570 4.066094 5.869375 1.987005 0.000000 16 O 3.148202 5.016351 6.216299 4.194387 2.602322 17 S 2.689737 5.000796 6.318441 3.531199 1.676533 18 H 1.111908 2.654548 4.820550 1.813753 2.048123 19 H 3.369194 5.119017 5.856988 3.794230 2.814244 16 17 18 19 16 O 0.000000 17 S 1.462070 0.000000 18 H 3.131146 3.128382 0.000000 19 H 3.578791 2.409567 4.329962 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 2.912602 -0.871011 0.141827 2 6 0 1.682915 -1.436983 -0.188384 3 6 0 0.538124 -0.631661 -0.335080 4 6 0 0.642278 0.755864 -0.144790 5 6 0 1.886155 1.316442 0.195392 6 6 0 3.015466 0.512192 0.335042 7 1 0 -0.782261 -2.339338 -0.393323 8 1 0 3.792100 -1.502988 0.253098 9 1 0 1.606244 -2.513243 -0.333459 10 6 0 -0.752221 -1.278362 -0.702439 11 6 0 -0.516266 1.705584 -0.270963 12 1 0 1.969029 2.391337 0.354102 13 1 0 3.973690 0.956115 0.597839 14 1 0 -0.368514 2.421822 -1.108403 15 8 0 -1.770581 1.109732 -0.597700 16 8 0 -2.020529 -0.431935 1.483854 17 16 0 -2.173185 -0.391683 0.030333 18 1 0 -0.663331 2.271334 0.674890 19 1 0 -0.881430 -1.272865 -1.802943 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0821422 0.7561013 0.6347079 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 343.8680596837 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:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000951 0.000909 0.000078 Ang= 0.15 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) = -0.777923575320E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 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 -0.000114103 0.000213522 -0.000174110 2 6 -0.000182979 -0.000351285 0.000160947 3 6 0.000732135 -0.000683536 0.000560306 4 6 -0.000921987 0.000628424 0.000426765 5 6 -0.000105549 0.000103075 -0.000059883 6 6 -0.000173934 -0.000361886 -0.000014134 7 1 0.000032340 -0.000105234 -0.000172925 8 1 -0.000014130 -0.000036233 0.000006030 9 1 -0.000023851 -0.000089222 -0.000086038 10 6 -0.000163615 -0.000510173 -0.000619385 11 6 -0.000376363 0.000755268 -0.001043552 12 1 -0.000023939 0.000042137 0.000024623 13 1 -0.000013959 0.000038960 0.000031943 14 1 -0.000242818 -0.000153590 0.000000435 15 8 0.001142736 0.002959661 -0.000399545 16 8 0.000063961 0.000625644 -0.000074541 17 16 0.000028958 -0.003188748 0.001152237 18 1 0.000219919 -0.000018018 0.000058068 19 1 0.000137179 0.000131233 0.000222758 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188748 RMS 0.000701912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628897 RMS 0.000419166 Search for a local minimum. Step number 9 out of a maximum of 111 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 8 9 DE= -1.41D-04 DEPred=-9.24D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.6067D-01 4.1795D-01 Trust test= 1.53D+00 RLast= 1.39D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00845 0.01156 0.01615 0.01728 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02518 0.04463 0.05922 0.06308 0.06742 Eigenvalues --- 0.07102 0.09929 0.10725 0.12134 0.12338 Eigenvalues --- 0.14935 0.15994 0.15999 0.16003 0.16005 Eigenvalues --- 0.19911 0.21149 0.22000 0.22702 0.22965 Eigenvalues --- 0.24433 0.24701 0.31926 0.32502 0.32654 Eigenvalues --- 0.33169 0.33298 0.33801 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37181 0.39713 0.41564 Eigenvalues --- 0.42613 0.44729 0.45814 0.46176 0.54867 Eigenvalues --- 0.91978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.56828992D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98071 -0.98071 Iteration 1 RMS(Cart)= 0.03856016 RMS(Int)= 0.00097208 Iteration 2 RMS(Cart)= 0.00116672 RMS(Int)= 0.00030884 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00030884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00017 -0.00154 0.00172 0.00025 2.63335 R2 2.64640 -0.00011 -0.00200 0.00144 -0.00043 2.64597 R3 2.05737 0.00003 -0.00019 0.00037 0.00018 2.05755 R4 2.65949 0.00048 -0.00079 0.00320 0.00235 2.66185 R5 2.05734 0.00004 -0.00007 0.00047 0.00039 2.05773 R6 2.65389 0.00133 -0.00203 0.00240 0.00010 2.65399 R7 2.81446 -0.00014 -0.00589 0.00398 -0.00175 2.81272 R8 2.65720 0.00029 -0.00085 0.00162 0.00069 2.65789 R9 2.84095 0.00128 0.00350 0.00078 0.00396 2.84492 R10 2.63321 0.00029 -0.00063 0.00107 0.00050 2.63371 R11 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R12 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R13 2.08909 0.00011 -0.00061 0.00146 0.00085 2.08993 R14 3.45479 -0.00019 -0.00233 -0.00301 -0.00507 3.44972 R15 2.09396 0.00026 0.00066 0.00196 0.00262 2.09658 R16 2.10103 -0.00007 0.00014 0.00011 0.00025 2.10128 R17 2.69583 0.00131 0.00268 0.00099 0.00350 2.69933 R18 2.10120 -0.00003 0.00218 -0.00117 0.00101 2.10221 R19 3.16819 0.00263 0.00689 0.00767 0.01465 3.18284 R20 2.76291 -0.00013 0.00041 0.00006 0.00047 2.76338 A1 2.09291 0.00015 -0.00046 0.00014 -0.00029 2.09262 A2 2.09598 -0.00009 0.00032 -0.00030 0.00000 2.09598 A3 2.09429 -0.00006 0.00014 0.00017 0.00029 2.09458 A4 2.10616 0.00002 0.00053 0.00058 0.00096 2.10712 A5 2.08895 -0.00007 -0.00040 -0.00080 -0.00113 2.08783 A6 2.08807 0.00005 -0.00013 0.00021 0.00016 2.08823 A7 2.08393 -0.00015 0.00042 -0.00153 -0.00104 2.08289 A8 2.07372 -0.00019 -0.00428 -0.00148 -0.00515 2.06857 A9 2.12549 0.00034 0.00384 0.00299 0.00614 2.13163 A10 2.08549 -0.00025 -0.00117 0.00064 -0.00034 2.08515 A11 2.15991 0.00020 0.00372 0.00139 0.00379 2.16370 A12 2.03775 0.00005 -0.00256 -0.00206 -0.00386 2.03388 A13 2.10724 0.00010 0.00093 0.00041 0.00113 2.10837 A14 2.08951 -0.00004 -0.00086 0.00005 -0.00072 2.08878 A15 2.08644 -0.00006 -0.00006 -0.00045 -0.00043 2.08601 A16 2.09061 0.00013 -0.00020 -0.00021 -0.00040 2.09021 A17 2.09543 -0.00005 -0.00015 0.00062 0.00046 2.09589 A18 2.09713 -0.00009 0.00035 -0.00041 -0.00006 2.09707 A19 1.95121 -0.00003 -0.00278 0.00021 -0.00248 1.94873 A20 1.94328 0.00000 0.00395 0.00701 0.01058 1.95386 A21 1.92180 0.00011 -0.00136 -0.00054 -0.00176 1.92005 A22 1.90951 0.00007 0.00022 -0.00367 -0.00319 1.90632 A23 1.85386 0.00007 0.00196 -0.00008 0.00182 1.85568 A24 1.88078 -0.00022 -0.00210 -0.00346 -0.00558 1.87519 A25 1.94740 -0.00012 -0.00073 -0.00009 -0.00035 1.94705 A26 2.01855 -0.00016 -0.00427 -0.00049 -0.00633 2.01221 A27 1.93046 0.00011 0.00138 -0.00248 -0.00087 1.92960 A28 1.78585 -0.00002 -0.00266 0.00131 -0.00095 1.78491 A29 1.90766 0.00006 0.00182 0.00151 0.00323 1.91089 A30 1.86613 0.00013 0.00465 0.00068 0.00590 1.87203 A31 2.09370 -0.00079 -0.00887 -0.00624 -0.01615 2.07756 A32 1.66850 0.00082 0.00402 0.00527 0.00859 1.67709 A33 1.87965 0.00018 0.00123 0.00094 0.00218 1.88183 A34 1.95195 -0.00077 -0.00429 -0.01033 -0.01443 1.93752 D1 0.00355 0.00003 -0.00249 -0.00167 -0.00414 -0.00059 D2 -3.13692 0.00010 -0.00154 0.00077 -0.00075 -3.13767 D3 3.14142 0.00000 -0.00129 -0.00039 -0.00167 3.13974 D4 0.00095 0.00007 -0.00035 0.00206 0.00172 0.00267 D5 -0.00042 0.00001 0.00123 0.00375 0.00497 0.00456 D6 3.13631 -0.00001 0.00089 0.00353 0.00441 3.14072 D7 -3.13829 0.00004 0.00003 0.00246 0.00251 -3.13578 D8 -0.00156 0.00003 -0.00030 0.00224 0.00194 0.00038 D9 -0.00057 -0.00003 0.00059 -0.00302 -0.00246 -0.00303 D10 3.13081 0.00016 -0.00280 -0.00455 -0.00728 3.12352 D11 3.13990 -0.00010 -0.00035 -0.00546 -0.00585 3.13405 D12 -0.01191 0.00009 -0.00374 -0.00699 -0.01068 -0.02259 D13 -0.00547 -0.00001 0.00253 0.00559 0.00813 0.00266 D14 -3.13696 0.00025 0.02077 0.01047 0.03142 -3.10554 D15 -3.13653 -0.00020 0.00606 0.00719 0.01321 -3.12332 D16 0.01517 0.00006 0.02430 0.01207 0.03650 0.05166 D17 0.44248 0.00006 0.01129 0.02154 0.03292 0.47540 D18 2.58425 0.00012 0.01245 0.02203 0.03469 2.61894 D19 -1.61394 -0.00008 0.01147 0.02185 0.03333 -1.58061 D20 -2.70958 0.00026 0.00780 0.01995 0.02791 -2.68167 D21 -0.56781 0.00032 0.00896 0.02044 0.02967 -0.53814 D22 1.51718 0.00012 0.00798 0.02026 0.02831 1.54549 D23 0.00867 0.00005 -0.00380 -0.00356 -0.00737 0.00130 D24 -3.13051 0.00004 0.00249 -0.00483 -0.00234 -3.13285 D25 3.14085 -0.00019 -0.02082 -0.00808 -0.02891 3.11194 D26 0.00168 -0.00020 -0.01452 -0.00935 -0.02388 -0.02221 D27 -2.02602 -0.00035 -0.04555 -0.04515 -0.09066 -2.11668 D28 0.00543 -0.00057 -0.05249 -0.04385 -0.09643 -0.09100 D29 2.12960 -0.00042 -0.04833 -0.04528 -0.09394 2.03566 D30 1.12543 -0.00010 -0.02776 -0.04041 -0.06802 1.05741 D31 -3.12631 -0.00032 -0.03470 -0.03911 -0.07379 3.08309 D32 -1.00214 -0.00017 -0.03055 -0.04054 -0.07130 -1.07344 D33 -0.00572 -0.00005 0.00192 -0.00112 0.00079 -0.00493 D34 3.14075 -0.00003 0.00226 -0.00091 0.00135 -3.14109 D35 3.13346 -0.00005 -0.00436 0.00014 -0.00423 3.12923 D36 -0.00326 -0.00003 -0.00402 0.00036 -0.00367 -0.00693 D37 0.94893 -0.00023 -0.01355 -0.02196 -0.03556 0.91337 D38 -1.05930 0.00023 -0.01082 -0.01314 -0.02395 -1.08325 D39 3.11448 -0.00023 -0.01422 -0.01946 -0.03370 3.08078 D40 1.10625 0.00023 -0.01149 -0.01064 -0.02208 1.08417 D41 -1.16029 -0.00023 -0.01292 -0.02332 -0.03617 -1.19646 D42 3.11466 0.00024 -0.01019 -0.01450 -0.02456 3.09010 D43 0.63587 -0.00027 0.04190 0.03597 0.07743 0.71329 D44 2.75646 -0.00051 0.03674 0.03649 0.07288 2.82934 D45 -1.52238 -0.00041 0.03939 0.03900 0.07832 -1.44406 D46 -1.03832 0.00032 -0.01149 -0.00560 -0.01668 -1.05500 D47 0.90968 0.00071 -0.00936 -0.00481 -0.01413 0.89554 Item Value Threshold Converged? Maximum Force 0.002629 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.179564 0.001800 NO RMS Displacement 0.038473 0.001200 NO Predicted change in Energy=-1.000317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532827 -1.407851 0.079087 2 6 0 -0.278003 -1.766912 0.567303 3 6 0 0.802960 -0.865866 0.506045 4 6 0 0.607972 0.405525 -0.057848 5 6 0 -0.662451 0.757650 -0.548017 6 6 0 -1.727568 -0.138544 -0.478996 7 1 0 2.237083 -2.390648 1.027289 8 1 0 -2.360735 -2.113166 0.130122 9 1 0 -0.130640 -2.756515 0.997050 10 6 0 2.115775 -1.291961 1.063153 11 6 0 1.698180 1.431505 -0.216704 12 1 0 -0.815526 1.740340 -0.993721 13 1 0 -2.706089 0.144772 -0.861943 14 1 0 1.452379 2.374989 0.317942 15 8 0 2.957762 1.077247 0.356310 16 8 0 3.471437 -0.933704 -1.203707 17 16 0 3.514136 -0.504128 0.193438 18 1 0 1.875015 1.650149 -1.293020 19 1 0 2.185377 -1.005315 2.132684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393507 0.000000 3 C 2.435558 1.408588 0.000000 4 C 2.808933 2.428013 1.404432 0.000000 5 C 2.416653 2.786603 2.427814 1.406497 0.000000 6 C 1.400186 2.418173 2.811205 2.434774 1.393701 7 H 4.009638 2.631785 2.157166 3.413225 4.560776 8 H 1.088809 2.156106 3.421410 3.897738 3.403767 9 H 2.151203 1.088904 2.165006 3.414213 3.875489 10 C 3.780755 2.490305 1.488425 2.532108 3.809897 11 C 4.311478 3.840552 2.569377 1.505465 2.477182 12 H 3.402433 3.876409 3.414836 2.164241 1.089846 13 H 2.161648 3.404832 3.899514 3.420171 2.156531 14 H 4.824768 4.495748 3.310629 2.175553 2.799674 15 O 5.139840 4.313228 2.905388 2.478759 3.745116 16 O 5.187777 4.229540 3.169956 3.362433 4.514382 17 S 5.128511 4.014314 2.753008 3.055552 4.425576 18 H 4.779899 4.446639 3.273571 2.163362 2.791114 19 H 4.266654 3.016403 2.139269 3.045834 4.290027 6 7 8 9 10 6 C 0.000000 7 H 4.802013 0.000000 8 H 2.161263 4.692743 0.000000 9 H 3.403331 2.396015 2.477657 0.000000 10 C 4.298823 1.105946 4.645866 2.682474 0.000000 11 C 3.777512 4.055465 5.399979 4.728350 3.038040 12 H 2.151039 5.519780 4.301186 4.965274 4.692345 13 H 1.088311 5.867922 2.490330 4.301890 5.387074 14 H 4.130983 4.881622 5.892254 5.412898 3.800257 15 O 4.912046 3.604981 6.206151 4.964524 2.611841 16 O 5.309156 2.936606 6.097906 4.597927 2.665487 17 S 5.297289 2.425929 6.091562 4.359293 1.825513 18 H 4.103737 4.673646 5.842042 5.355909 3.776973 19 H 4.783649 1.773054 5.089668 3.117739 1.109462 11 12 13 14 15 11 C 0.000000 12 H 2.649123 0.000000 13 H 4.633531 2.477385 0.000000 14 H 1.111947 2.695669 4.864037 0.000000 15 O 1.428423 4.062017 5.867952 1.987910 0.000000 16 O 3.116541 5.056942 6.280266 4.164068 2.596428 17 S 2.685626 5.019258 6.342405 3.543396 1.684288 18 H 1.112443 2.708639 4.841333 1.816373 2.054470 19 H 3.419807 5.130151 5.849524 3.906025 2.844143 16 17 18 19 16 O 0.000000 17 S 1.462317 0.000000 18 H 3.038559 3.088233 0.000000 19 H 3.576392 2.403636 4.345487 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 2.923334 -0.870090 0.146208 2 6 0 1.690460 -1.440540 -0.164385 3 6 0 0.542690 -0.637539 -0.312484 4 6 0 0.648276 0.752294 -0.140301 5 6 0 1.897294 1.317766 0.173432 6 6 0 3.028709 0.516077 0.313424 7 1 0 -0.776572 -2.344258 -0.317173 8 1 0 3.803530 -1.500816 0.259990 9 1 0 1.612876 -2.519410 -0.289819 10 6 0 -0.744182 -1.295785 -0.667560 11 6 0 -0.516471 1.701914 -0.229797 12 1 0 1.981482 2.394981 0.315856 13 1 0 3.989900 0.964727 0.556828 14 1 0 -0.358903 2.468452 -1.019744 15 8 0 -1.756388 1.111526 -0.622787 16 8 0 -2.072536 -0.401603 1.463340 17 16 0 -2.180948 -0.392589 0.005075 18 1 0 -0.685824 2.205594 0.747524 19 1 0 -0.860593 -1.331810 -1.770310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0973007 0.7513073 0.6292359 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 343.6233537041 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:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003373 0.002078 0.000564 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779168335476E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9977 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 0.000114520 0.000131783 0.000216457 2 6 0.000062043 0.000123160 -0.000052906 3 6 -0.000662400 -0.000545488 0.000397084 4 6 -0.000340153 0.000735003 -0.000932167 5 6 -0.000128885 -0.000192464 -0.000224602 6 6 0.000086084 0.000065859 0.000045880 7 1 0.000046424 -0.000162002 -0.000024746 8 1 0.000047253 -0.000016192 -0.000038211 9 1 0.000005103 0.000102164 -0.000007899 10 6 0.000654991 0.000036961 -0.000025405 11 6 0.000258053 -0.000381087 0.000542761 12 1 -0.000062653 0.000014847 0.000138934 13 1 0.000019427 0.000022747 0.000035728 14 1 0.000106312 -0.000268506 -0.000239644 15 8 -0.000188831 0.001082841 -0.000811244 16 8 -0.000004941 0.000306342 -0.000264354 17 16 0.000121398 -0.000731800 0.000775593 18 1 0.000025921 -0.000130935 0.000509715 19 1 -0.000159665 -0.000193231 -0.000040975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082841 RMS 0.000358050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611411 RMS 0.000185654 Search for a local minimum. Step number 10 out of a maximum of 111 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 8 9 10 DE= -1.24D-04 DEPred=-1.00D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 4.3840D-01 8.2802D-01 Trust test= 1.24D+00 RLast= 2.76D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00685 0.01243 0.01611 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02601 0.04426 0.05715 0.05953 0.06787 Eigenvalues --- 0.07118 0.10055 0.10782 0.12160 0.12313 Eigenvalues --- 0.14760 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19671 0.21355 0.22000 0.22727 0.23091 Eigenvalues --- 0.24524 0.24666 0.31762 0.32506 0.32752 Eigenvalues --- 0.33173 0.33443 0.34833 0.34886 0.34938 Eigenvalues --- 0.35006 0.35045 0.38012 0.41478 0.41540 Eigenvalues --- 0.42799 0.44537 0.45835 0.46287 0.55652 Eigenvalues --- 0.92019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.14576417D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33782 -0.35874 0.02092 Iteration 1 RMS(Cart)= 0.03492833 RMS(Int)= 0.00085423 Iteration 2 RMS(Cart)= 0.00100433 RMS(Int)= 0.00026857 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00026857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00014 0.00012 -0.00104 -0.00085 2.63250 R2 2.64597 0.00000 -0.00010 -0.00024 -0.00022 2.64575 R3 2.05755 -0.00003 0.00007 -0.00024 -0.00018 2.05738 R4 2.66185 -0.00035 0.00081 -0.00143 -0.00067 2.66118 R5 2.05773 -0.00010 0.00013 -0.00035 -0.00021 2.05752 R6 2.65399 0.00061 0.00008 -0.00082 -0.00094 2.65305 R7 2.81272 0.00060 -0.00047 0.00120 0.00090 2.81361 R8 2.65789 0.00002 0.00025 -0.00036 -0.00018 2.65771 R9 2.84492 -0.00002 0.00126 -0.00060 0.00043 2.84535 R10 2.63371 -0.00017 0.00018 -0.00095 -0.00072 2.63299 R11 2.05951 -0.00003 0.00009 -0.00013 -0.00004 2.05947 R12 2.05661 -0.00002 0.00003 -0.00018 -0.00015 2.05646 R13 2.08993 0.00017 0.00030 0.00083 0.00113 2.09107 R14 3.44972 0.00004 -0.00166 -0.00139 -0.00284 3.44688 R15 2.09658 -0.00010 0.00087 0.00024 0.00111 2.09769 R16 2.10128 -0.00037 0.00008 -0.00051 -0.00043 2.10085 R17 2.69933 -0.00042 0.00113 -0.00291 -0.00195 2.69738 R18 2.10221 -0.00051 0.00030 -0.00055 -0.00025 2.10196 R19 3.18284 0.00049 0.00480 0.00242 0.00727 3.19012 R20 2.76338 0.00016 0.00015 0.00072 0.00087 2.76425 A1 2.09262 0.00013 -0.00009 0.00021 0.00017 2.09279 A2 2.09598 -0.00009 -0.00001 -0.00025 -0.00027 2.09570 A3 2.09458 -0.00004 0.00010 0.00003 0.00011 2.09469 A4 2.10712 0.00000 0.00031 0.00020 0.00038 2.10750 A5 2.08783 0.00003 -0.00037 0.00014 -0.00017 2.08766 A6 2.08823 -0.00003 0.00006 -0.00033 -0.00021 2.08802 A7 2.08289 -0.00006 -0.00036 -0.00037 -0.00069 2.08220 A8 2.06857 0.00009 -0.00165 -0.00193 -0.00305 2.06552 A9 2.13163 -0.00003 0.00199 0.00226 0.00368 2.13531 A10 2.08515 -0.00003 -0.00009 0.00060 0.00071 2.08586 A11 2.16370 -0.00033 0.00120 -0.00105 -0.00086 2.16284 A12 2.03388 0.00036 -0.00125 0.00047 -0.00005 2.03384 A13 2.10837 -0.00008 0.00036 -0.00046 -0.00029 2.10808 A14 2.08878 0.00007 -0.00023 0.00033 0.00020 2.08898 A15 2.08601 0.00001 -0.00014 0.00015 0.00009 2.08610 A16 2.09021 0.00004 -0.00013 -0.00018 -0.00030 2.08991 A17 2.09589 0.00000 0.00016 0.00014 0.00029 2.09618 A18 2.09707 -0.00004 -0.00003 0.00005 0.00001 2.09709 A19 1.94873 0.00000 -0.00078 -0.00233 -0.00300 1.94573 A20 1.95386 0.00003 0.00349 0.00653 0.00962 1.96348 A21 1.92005 -0.00010 -0.00056 -0.00336 -0.00382 1.91623 A22 1.90632 0.00006 -0.00108 -0.00119 -0.00207 1.90425 A23 1.85568 -0.00004 0.00057 -0.00069 -0.00018 1.85551 A24 1.87519 0.00004 -0.00184 0.00078 -0.00102 1.87417 A25 1.94705 -0.00002 -0.00010 0.00309 0.00339 1.95044 A26 2.01221 0.00056 -0.00205 -0.00351 -0.00693 2.00528 A27 1.92960 -0.00013 -0.00032 -0.00239 -0.00248 1.92712 A28 1.78491 -0.00024 -0.00026 -0.00108 -0.00095 1.78396 A29 1.91089 0.00001 0.00105 -0.00023 0.00074 1.91163 A30 1.87203 -0.00021 0.00189 0.00438 0.00673 1.87876 A31 2.07756 -0.00015 -0.00527 -0.01077 -0.01703 2.06053 A32 1.67709 0.00016 0.00282 -0.00087 0.00130 1.67839 A33 1.88183 0.00014 0.00071 0.00070 0.00133 1.88316 A34 1.93752 -0.00040 -0.00478 -0.00603 -0.01065 1.92687 D1 -0.00059 0.00007 -0.00135 0.00081 -0.00052 -0.00111 D2 -3.13767 0.00001 -0.00022 -0.00067 -0.00089 -3.13855 D3 3.13974 0.00003 -0.00054 0.00011 -0.00042 3.13933 D4 0.00267 -0.00003 0.00059 -0.00137 -0.00078 0.00189 D5 0.00456 0.00000 0.00165 -0.00008 0.00158 0.00614 D6 3.14072 0.00001 0.00147 0.00121 0.00267 -3.13980 D7 -3.13578 0.00004 0.00085 0.00062 0.00148 -3.13430 D8 0.00038 0.00005 0.00066 0.00191 0.00257 0.00295 D9 -0.00303 -0.00007 -0.00084 -0.00143 -0.00230 -0.00532 D10 3.12352 -0.00003 -0.00240 -0.00411 -0.00649 3.11704 D11 3.13405 -0.00001 -0.00197 0.00005 -0.00193 3.13211 D12 -0.02259 0.00003 -0.00353 -0.00262 -0.00612 -0.02871 D13 0.00266 0.00001 0.00269 0.00132 0.00403 0.00669 D14 -3.10554 -0.00006 0.01017 0.00061 0.01085 -3.09469 D15 -3.12332 -0.00004 0.00433 0.00413 0.00845 -3.11487 D16 0.05166 -0.00010 0.01181 0.00342 0.01527 0.06693 D17 0.47540 0.00006 0.01088 0.02806 0.03902 0.51442 D18 2.61894 0.00017 0.01145 0.02957 0.04116 2.66010 D19 -1.58061 0.00018 0.01101 0.03252 0.04352 -1.53710 D20 -2.68167 0.00010 0.00926 0.02528 0.03466 -2.64702 D21 -0.53814 0.00021 0.00983 0.02680 0.03680 -0.50134 D22 1.54549 0.00022 0.00939 0.02974 0.03915 1.58465 D23 0.00130 0.00006 -0.00241 -0.00061 -0.00302 -0.00172 D24 -3.13285 -0.00008 -0.00084 -0.00339 -0.00423 -3.13707 D25 3.11194 0.00011 -0.00932 0.00002 -0.00936 3.10258 D26 -0.02221 -0.00003 -0.00776 -0.00276 -0.01057 -0.03277 D27 -2.11668 -0.00012 -0.02966 -0.04431 -0.07387 -2.19055 D28 -0.09100 -0.00007 -0.03146 -0.04583 -0.07731 -0.16831 D29 2.03566 -0.00003 -0.03070 -0.04448 -0.07541 1.96026 D30 1.05741 -0.00018 -0.02239 -0.04500 -0.06725 0.99016 D31 3.08309 -0.00013 -0.02419 -0.04653 -0.07069 3.01239 D32 -1.07344 -0.00009 -0.02343 -0.04517 -0.06879 -1.14223 D33 -0.00493 -0.00006 0.00022 -0.00002 0.00019 -0.00474 D34 -3.14109 -0.00007 0.00041 -0.00130 -0.00090 3.14120 D35 3.12923 0.00008 -0.00134 0.00276 0.00140 3.13062 D36 -0.00693 0.00007 -0.00115 0.00148 0.00031 -0.00662 D37 0.91337 -0.00021 -0.01172 -0.01771 -0.02951 0.88385 D38 -1.08325 0.00012 -0.00786 -0.01101 -0.01885 -1.10210 D39 3.08078 -0.00014 -0.01108 -0.01703 -0.02817 3.05262 D40 1.08417 0.00019 -0.00722 -0.01033 -0.01750 1.06666 D41 -1.19646 -0.00014 -0.01194 -0.01804 -0.02996 -1.22643 D42 3.09010 0.00020 -0.00808 -0.01134 -0.01930 3.07080 D43 0.71329 -0.00010 0.02526 0.05164 0.07659 0.78988 D44 2.82934 0.00001 0.02384 0.05281 0.07638 2.90572 D45 -1.44406 -0.00016 0.02562 0.05377 0.07939 -1.36466 D46 -1.05500 0.00023 -0.00539 -0.02035 -0.02527 -1.08026 D47 0.89554 0.00035 -0.00457 -0.02159 -0.02605 0.86949 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.154590 0.001800 NO RMS Displacement 0.034915 0.001200 NO Predicted change in Energy=-2.731791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538344 -1.403297 0.088713 2 6 0 -0.280777 -1.767280 0.564797 3 6 0 0.801986 -0.869337 0.498094 4 6 0 0.605845 0.403137 -0.061706 5 6 0 -0.667983 0.761620 -0.537959 6 6 0 -1.734890 -0.131309 -0.462292 7 1 0 2.243580 -2.398918 0.977823 8 1 0 -2.367251 -2.106987 0.143816 9 1 0 -0.132609 -2.758706 0.989752 10 6 0 2.114613 -1.302390 1.051535 11 6 0 1.700888 1.421416 -0.238054 12 1 0 -0.822507 1.747088 -0.976923 13 1 0 -2.716357 0.156935 -0.833619 14 1 0 1.440588 2.392657 0.236136 15 8 0 2.934364 1.094157 0.401390 16 8 0 3.520625 -0.877686 -1.173185 17 16 0 3.522406 -0.479406 0.234327 18 1 0 1.912869 1.580088 -1.318388 19 1 0 2.167190 -1.054214 2.132206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393059 0.000000 3 C 2.435129 1.408236 0.000000 4 C 2.807735 2.426791 1.403936 0.000000 5 C 2.416012 2.785917 2.427804 1.406401 0.000000 6 C 1.400068 2.417800 2.811186 2.434161 1.393319 7 H 4.010577 2.634756 2.155911 3.407978 4.556731 8 H 1.088716 2.155458 3.420725 3.896443 3.403122 9 H 2.150604 1.088791 2.164466 3.412935 3.874690 10 C 3.779061 2.488158 1.488899 2.534661 3.811753 11 C 4.310268 3.839186 2.568557 1.505692 2.477261 12 H 3.401901 3.875713 3.414723 2.164259 1.089823 13 H 2.161651 3.404441 3.899414 3.419575 2.156130 14 H 4.827529 4.513999 3.334222 2.178002 2.775891 15 O 5.132267 4.307163 2.900292 2.472643 3.737627 16 O 5.240403 4.273478 3.191275 3.372215 4.542606 17 S 5.146453 4.028900 2.760852 3.061511 4.438010 18 H 4.774034 4.423047 3.245512 2.161660 2.817758 19 H 4.246023 2.992955 2.137354 3.061849 4.297120 6 7 8 9 10 6 C 0.000000 7 H 4.800438 0.000000 8 H 2.161146 4.694737 0.000000 9 H 3.402786 2.403302 2.476686 0.000000 10 C 4.299043 1.106545 4.643106 2.678559 0.000000 11 C 3.777010 4.045717 5.398630 4.726800 3.041928 12 H 2.150736 5.514643 4.300720 4.964469 4.694745 13 H 1.088231 5.866403 2.490501 4.301325 5.387180 14 H 4.116049 4.914681 5.895333 5.438696 3.843508 15 O 4.904043 3.607081 6.198451 4.959540 2.614979 16 O 5.355640 2.927768 6.157333 4.643560 2.665824 17 S 5.314660 2.423367 6.111078 4.373215 1.824010 18 H 4.119214 4.605914 5.835409 5.323216 3.737099 19 H 4.775919 1.773884 5.061935 3.082137 1.110048 11 12 13 14 15 11 C 0.000000 12 H 2.649436 0.000000 13 H 4.633105 2.477054 0.000000 14 H 1.111719 2.647616 4.839733 0.000000 15 O 1.427392 4.054644 5.859546 1.986146 0.000000 16 O 3.077626 5.078459 6.331326 4.124061 2.590589 17 S 2.674733 5.030176 6.361416 3.547213 1.688136 18 H 1.112311 2.761661 4.867248 1.816553 2.058450 19 H 3.458947 5.143177 5.840551 4.000494 2.863525 16 17 18 19 16 O 0.000000 17 S 1.462778 0.000000 18 H 2.940513 3.040239 0.000000 19 H 3.576109 2.401865 4.348658 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 2.934255 -0.864841 0.144354 2 6 0 1.699637 -1.441928 -0.144271 3 6 0 0.547832 -0.644407 -0.287211 4 6 0 0.651457 0.746772 -0.129350 5 6 0 1.902736 1.319839 0.160234 6 6 0 3.038097 0.523336 0.293928 7 1 0 -0.773006 -2.347478 -0.233453 8 1 0 3.817270 -1.492079 0.254624 9 1 0 1.623821 -2.522233 -0.256782 10 6 0 -0.737857 -1.313935 -0.627147 11 6 0 -0.519807 1.690183 -0.201643 12 1 0 1.985739 2.399013 0.287551 13 1 0 4.001299 0.977635 0.517757 14 1 0 -0.353638 2.496801 -0.948419 15 8 0 -1.737672 1.102160 -0.658242 16 8 0 -2.116930 -0.360981 1.445690 17 16 0 -2.187976 -0.392264 -0.015027 18 1 0 -0.716535 2.141627 0.795719 19 1 0 -0.838614 -1.396608 -1.729517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1169562 0.7473203 0.6255729 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 343.5797906111 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:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004977 0.001894 0.000168 Ang= 0.61 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) = -0.779488122695E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9977 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 -0.000273798 0.000032269 0.000072920 2 6 0.000024819 -0.000272487 0.000171177 3 6 -0.000170068 -0.000439005 0.000422692 4 6 -0.000391313 0.001104441 -0.001194425 5 6 -0.000028924 0.000011879 -0.000218503 6 6 -0.000224102 0.000017622 0.000050999 7 1 0.000047480 -0.000090266 -0.000013940 8 1 -0.000038055 -0.000036286 -0.000031338 9 1 -0.000013448 0.000004744 0.000056576 10 6 0.000658273 -0.000208168 0.000148809 11 6 -0.000103439 -0.000059869 0.000737576 12 1 -0.000020843 0.000011653 0.000073325 13 1 -0.000035565 -0.000004240 -0.000010654 14 1 0.000046595 -0.000248687 -0.000246846 15 8 0.000419722 0.000388959 -0.000807373 16 8 0.000016953 0.000134356 -0.000354963 17 16 0.000162594 -0.000167933 0.000957664 18 1 0.000021448 0.000056718 0.000337816 19 1 -0.000098330 -0.000235700 -0.000151511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001194425 RMS 0.000350332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001099513 RMS 0.000206876 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -3.20D-05 DEPred=-2.73D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 7.3730D-01 7.6486D-01 Trust test= 1.17D+00 RLast= 2.55D-01 DXMaxT set to 7.37D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00280 0.01266 0.01616 0.01746 Eigenvalues --- 0.02016 0.02098 0.02119 0.02121 0.02138 Eigenvalues --- 0.02570 0.04119 0.05201 0.05965 0.06788 Eigenvalues --- 0.07141 0.10134 0.10865 0.12079 0.12280 Eigenvalues --- 0.14659 0.15990 0.16001 0.16003 0.16015 Eigenvalues --- 0.19485 0.21386 0.22000 0.22749 0.23113 Eigenvalues --- 0.24294 0.24685 0.31297 0.32535 0.32772 Eigenvalues --- 0.33194 0.33634 0.34831 0.34916 0.34972 Eigenvalues --- 0.35007 0.35092 0.38121 0.40848 0.41602 Eigenvalues --- 0.42754 0.44347 0.45836 0.46365 0.57341 Eigenvalues --- 0.92130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.30687195D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59476 1.07528 -0.92367 0.25363 Iteration 1 RMS(Cart)= 0.01382098 RMS(Int)= 0.00027406 Iteration 2 RMS(Cart)= 0.00013229 RMS(Int)= 0.00024961 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00037 0.00091 -0.00131 -0.00033 2.63217 R2 2.64575 0.00021 0.00032 -0.00131 -0.00087 2.64487 R3 2.05738 0.00005 0.00024 -0.00026 -0.00001 2.05736 R4 2.66118 0.00031 0.00205 -0.00249 -0.00048 2.66070 R5 2.05752 0.00002 0.00037 -0.00051 -0.00014 2.05737 R6 2.65305 0.00110 0.00097 0.00012 0.00089 2.65394 R7 2.81361 0.00082 -0.00001 -0.00116 -0.00107 2.81254 R8 2.65771 0.00022 0.00076 -0.00090 -0.00021 2.65750 R9 2.84535 0.00016 0.00158 -0.00016 0.00122 2.84657 R10 2.63299 0.00030 0.00079 -0.00089 -0.00005 2.63294 R11 2.05947 -0.00002 0.00023 -0.00023 0.00001 2.05948 R12 2.05646 0.00003 0.00017 -0.00023 -0.00006 2.05639 R13 2.09107 0.00010 0.00027 0.00084 0.00111 2.09217 R14 3.44688 0.00016 -0.00164 -0.00188 -0.00335 3.44353 R15 2.09769 -0.00020 0.00113 -0.00025 0.00088 2.09857 R16 2.10085 -0.00033 0.00030 -0.00092 -0.00061 2.10023 R17 2.69738 0.00019 0.00244 -0.00126 0.00107 2.69845 R18 2.10196 -0.00032 0.00022 -0.00100 -0.00079 2.10118 R19 3.19012 0.00018 0.00509 0.00101 0.00617 3.19628 R20 2.76425 0.00030 -0.00015 -0.00001 -0.00015 2.76410 A1 2.09279 0.00009 -0.00014 0.00024 0.00013 2.09292 A2 2.09570 -0.00003 0.00003 -0.00042 -0.00041 2.09530 A3 2.09469 -0.00006 0.00011 0.00018 0.00028 2.09497 A4 2.10750 -0.00002 0.00035 0.00011 0.00032 2.10782 A5 2.08766 0.00001 -0.00058 0.00016 -0.00036 2.08730 A6 2.08802 0.00001 0.00023 -0.00026 0.00004 2.08806 A7 2.08220 -0.00011 -0.00053 0.00021 -0.00026 2.08193 A8 2.06552 0.00007 -0.00111 -0.00151 -0.00207 2.06344 A9 2.13531 0.00004 0.00163 0.00128 0.00230 2.13761 A10 2.08586 -0.00007 -0.00021 -0.00040 -0.00044 2.08542 A11 2.16284 -0.00046 0.00193 -0.00028 0.00070 2.16354 A12 2.03384 0.00053 -0.00191 0.00097 -0.00023 2.03360 A13 2.10808 0.00002 0.00063 -0.00010 0.00036 2.10844 A14 2.08898 0.00000 -0.00034 0.00031 0.00006 2.08904 A15 2.08610 -0.00001 -0.00031 -0.00018 -0.00040 2.08570 A16 2.08991 0.00009 -0.00009 -0.00005 -0.00013 2.08979 A17 2.09618 -0.00006 0.00023 0.00018 0.00040 2.09658 A18 2.09709 -0.00003 -0.00014 -0.00012 -0.00027 2.09682 A19 1.94573 0.00004 0.00028 -0.00285 -0.00244 1.94329 A20 1.96348 0.00007 0.00217 0.00533 0.00703 1.97051 A21 1.91623 -0.00010 0.00072 -0.00216 -0.00131 1.91492 A22 1.90425 0.00004 -0.00136 -0.00197 -0.00310 1.90115 A23 1.85551 -0.00005 0.00079 -0.00077 -0.00005 1.85546 A24 1.87417 0.00000 -0.00278 0.00226 -0.00048 1.87369 A25 1.95044 -0.00002 -0.00142 -0.00135 -0.00240 1.94804 A26 2.00528 0.00043 -0.00033 0.00566 0.00413 2.00942 A27 1.92712 -0.00006 0.00007 -0.00040 -0.00015 1.92697 A28 1.78396 -0.00008 0.00044 -0.00041 0.00037 1.78433 A29 1.91163 -0.00006 0.00139 -0.00041 0.00091 1.91254 A30 1.87876 -0.00022 0.00002 -0.00332 -0.00290 1.87587 A31 2.06053 0.00014 -0.00163 0.00314 0.00065 2.06118 A32 1.67839 0.00014 0.00419 0.00752 0.01106 1.68945 A33 1.88316 0.00004 0.00060 0.00095 0.00156 1.88473 A34 1.92687 -0.00031 -0.00424 -0.00709 -0.01118 1.91569 D1 -0.00111 0.00005 -0.00192 0.00295 0.00104 -0.00007 D2 -3.13855 -0.00002 0.00026 0.00096 0.00122 -3.13733 D3 3.13933 0.00002 -0.00062 0.00156 0.00095 3.14028 D4 0.00189 -0.00004 0.00156 -0.00043 0.00113 0.00301 D5 0.00614 -0.00001 0.00237 -0.00147 0.00091 0.00706 D6 -3.13980 -0.00001 0.00164 0.00026 0.00189 -3.13791 D7 -3.13430 0.00002 0.00107 -0.00008 0.00101 -3.13329 D8 0.00295 0.00002 0.00034 0.00165 0.00199 0.00493 D9 -0.00532 -0.00004 -0.00087 -0.00190 -0.00280 -0.00812 D10 3.11704 -0.00005 -0.00153 -0.00295 -0.00446 3.11257 D11 3.13211 0.00003 -0.00305 0.00009 -0.00297 3.12914 D12 -0.02871 0.00002 -0.00371 -0.00096 -0.00464 -0.03335 D13 0.00669 -0.00001 0.00317 -0.00060 0.00258 0.00927 D14 -3.09469 -0.00011 0.01129 -0.00963 0.00173 -3.09297 D15 -3.11487 -0.00001 0.00386 0.00053 0.00437 -3.11050 D16 0.06693 -0.00010 0.01198 -0.00850 0.00352 0.07045 D17 0.51442 0.00007 0.00333 0.01633 0.01974 0.53416 D18 2.66010 0.00020 0.00334 0.01554 0.01903 2.67913 D19 -1.53710 0.00018 0.00173 0.02039 0.02210 -1.51499 D20 -2.64702 0.00006 0.00264 0.01523 0.01798 -2.62904 D21 -0.50134 0.00019 0.00265 0.01444 0.01727 -0.48407 D22 1.58465 0.00017 0.00104 0.01929 0.02035 1.60499 D23 -0.00172 0.00006 -0.00273 0.00207 -0.00066 -0.00238 D24 -3.13707 -0.00005 -0.00050 -0.00183 -0.00231 -3.13939 D25 3.10258 0.00012 -0.01020 0.01042 0.00015 3.10273 D26 -0.03277 0.00002 -0.00796 0.00652 -0.00150 -0.03427 D27 -2.19055 -0.00008 -0.01903 0.00397 -0.01499 -2.20554 D28 -0.16831 0.00008 -0.01971 0.00626 -0.01346 -0.18177 D29 1.96026 0.00006 -0.01988 0.00570 -0.01440 1.94586 D30 0.99016 -0.00016 -0.01114 -0.00479 -0.01582 0.97434 D31 3.01239 0.00000 -0.01182 -0.00249 -0.01428 2.99811 D32 -1.14223 -0.00003 -0.01200 -0.00306 -0.01522 -1.15744 D33 -0.00474 -0.00005 -0.00005 -0.00104 -0.00111 -0.00585 D34 3.14120 -0.00004 0.00068 -0.00277 -0.00209 3.13912 D35 3.13062 0.00006 -0.00228 0.00285 0.00055 3.13117 D36 -0.00662 0.00006 -0.00155 0.00113 -0.00043 -0.00705 D37 0.88385 -0.00026 -0.00836 -0.01652 -0.02496 0.85890 D38 -1.10210 0.00001 -0.00561 -0.01210 -0.01771 -1.11981 D39 3.05262 -0.00012 -0.00749 -0.01791 -0.02546 3.02715 D40 1.06666 0.00014 -0.00473 -0.01350 -0.01821 1.04845 D41 -1.22643 -0.00017 -0.00875 -0.01862 -0.02733 -1.25376 D42 3.07080 0.00010 -0.00600 -0.01421 -0.02008 3.05072 D43 0.78988 -0.00016 0.01001 -0.01417 -0.00448 0.78540 D44 2.90572 -0.00002 0.00838 -0.01308 -0.00496 2.90076 D45 -1.36466 -0.00021 0.01012 -0.01501 -0.00491 -1.36957 D46 -1.08026 0.00026 0.00203 0.01944 0.02191 -1.05835 D47 0.86949 0.00028 0.00351 0.02195 0.02548 0.89498 Item Value Threshold Converged? Maximum Force 0.001100 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.066672 0.001800 NO RMS Displacement 0.013807 0.001200 NO Predicted change in Energy=-4.096087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541224 -1.401006 0.093746 2 6 0 -0.282079 -1.767023 0.563543 3 6 0 0.801318 -0.870471 0.493905 4 6 0 0.604772 0.402432 -0.065955 5 6 0 -0.670828 0.762454 -0.535933 6 6 0 -1.738779 -0.128728 -0.455051 7 1 0 2.244476 -2.401961 0.954455 8 1 0 -2.370498 -2.103981 0.152221 9 1 0 -0.133343 -2.759442 0.985778 10 6 0 2.112572 -1.306592 1.046671 11 6 0 1.700441 1.420003 -0.247936 12 1 0 -0.826664 1.748609 -0.972898 13 1 0 -2.721872 0.162026 -0.819965 14 1 0 1.434386 2.395150 0.214129 15 8 0 2.933979 1.105194 0.398859 16 8 0 3.555906 -0.865870 -1.150766 17 16 0 3.527534 -0.472337 0.257712 18 1 0 1.917824 1.566624 -1.328472 19 1 0 2.156315 -1.077514 2.132420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392883 0.000000 3 C 2.434975 1.407979 0.000000 4 C 2.807702 2.426789 1.404405 0.000000 5 C 2.415501 2.785359 2.427802 1.406290 0.000000 6 C 1.399606 2.417337 2.811191 2.434287 1.393293 7 H 4.009271 2.634281 2.154129 3.405067 4.553435 8 H 1.088709 2.155046 3.420339 3.896400 3.402776 9 H 2.150162 1.088715 2.164196 3.412975 3.874047 10 C 3.777196 2.485913 1.488334 2.536171 3.812205 11 C 4.310828 3.840055 2.570024 1.506340 2.477546 12 H 3.401235 3.875164 3.414881 2.164196 1.089828 13 H 2.161450 3.404102 3.899381 3.419486 2.155915 14 H 4.824889 4.515754 3.338163 2.176611 2.767710 15 O 5.138247 4.315065 2.908699 2.476921 3.739779 16 O 5.274080 4.298961 3.208227 3.390369 4.571077 17 S 5.155737 4.035207 2.765240 3.067983 4.447564 18 H 4.774364 4.419558 3.241461 2.161804 2.824169 19 H 4.234695 2.980363 2.136262 3.070893 4.300969 6 7 8 9 10 6 C 0.000000 7 H 4.797980 0.000000 8 H 2.160896 4.693651 0.000000 9 H 3.402068 2.404744 2.475745 0.000000 10 C 4.298306 1.107130 4.640452 2.675559 0.000000 11 C 3.777526 4.043406 5.399180 4.727851 3.046339 12 H 2.150468 5.511244 4.300206 4.963832 4.695958 13 H 1.088197 5.864060 2.490662 4.300717 5.386374 14 H 4.109348 4.921037 5.892636 5.442705 3.854342 15 O 4.907789 3.617214 6.204605 4.968737 2.628894 16 O 5.390833 2.917427 6.192977 4.664868 2.665742 17 S 5.325425 2.419739 6.120472 4.377550 1.822239 18 H 4.124055 4.590002 5.835709 5.317695 3.732908 19 H 4.771474 1.774693 5.046471 3.063691 1.110514 11 12 13 14 15 11 C 0.000000 12 H 2.649492 0.000000 13 H 4.633204 2.476379 0.000000 14 H 1.111396 2.634273 4.830184 0.000000 15 O 1.427959 4.054397 5.862061 1.986678 0.000000 16 O 3.079459 5.106276 6.369968 4.122868 2.583259 17 S 2.678601 5.040441 6.373294 3.550444 1.691400 18 H 1.111895 2.773403 4.874244 1.816531 2.056493 19 H 3.480160 5.150547 5.835217 4.032421 2.893823 16 17 18 19 16 O 0.000000 17 S 1.462698 0.000000 18 H 2.938013 3.043766 0.000000 19 H 3.575327 2.400210 4.361894 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 2.939990 -0.865147 0.143005 2 6 0 1.703677 -1.443053 -0.135709 3 6 0 0.551390 -0.646255 -0.276256 4 6 0 0.655819 0.745812 -0.122639 5 6 0 1.909029 1.319243 0.157169 6 6 0 3.045178 0.523137 0.286186 7 1 0 -0.770549 -2.345213 -0.196943 8 1 0 3.823253 -1.492502 0.250523 9 1 0 1.627126 -2.523851 -0.242081 10 6 0 -0.733200 -1.319167 -0.611154 11 6 0 -0.515789 1.690154 -0.190559 12 1 0 1.993571 2.398927 0.279081 13 1 0 4.009977 0.978534 0.500541 14 1 0 -0.344698 2.502290 -0.929723 15 8 0 -1.735632 1.110715 -0.654564 16 8 0 -2.148735 -0.355449 1.431806 17 16 0 -2.191228 -0.393582 -0.029778 18 1 0 -0.715545 2.132703 0.809720 19 1 0 -0.825107 -1.424069 -1.712875 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1236573 0.7443511 0.6220923 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 343.3861422679 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:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000560 0.001139 0.000354 Ang= 0.15 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) = -0.779633731527E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9977 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 -0.000494371 -0.000248870 0.000054073 2 6 0.000032568 -0.000432578 0.000230106 3 6 -0.000290071 0.000291529 0.000000700 4 6 0.000295632 0.000834188 -0.000883092 5 6 0.000104622 0.000194179 -0.000179206 6 6 -0.000338628 0.000245316 -0.000023421 7 1 0.000071263 -0.000078407 0.000071421 8 1 -0.000089083 -0.000045891 -0.000034400 9 1 -0.000018523 -0.000046371 0.000141826 10 6 0.000848078 -0.000087062 0.000500495 11 6 0.000204466 -0.000568246 0.000799128 12 1 0.000010918 0.000021693 0.000013467 13 1 -0.000069126 -0.000024856 -0.000067690 14 1 0.000201848 -0.000068126 -0.000182962 15 8 -0.000311025 -0.001219931 -0.000009051 16 8 -0.000000126 -0.000428906 -0.000435082 17 16 0.000053943 0.001850833 0.000192259 18 1 -0.000116809 0.000100442 0.000066457 19 1 -0.000095576 -0.000288933 -0.000255027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001850833 RMS 0.000424445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001186700 RMS 0.000256582 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.46D-05 DEPred=-4.10D-05 R= 3.55D-01 Trust test= 3.55D-01 RLast= 9.16D-02 DXMaxT set to 7.37D-01 ITU= 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00635 0.01479 0.01615 0.01747 Eigenvalues --- 0.02018 0.02106 0.02119 0.02121 0.02136 Eigenvalues --- 0.02536 0.04394 0.05731 0.06351 0.06817 Eigenvalues --- 0.07160 0.10179 0.10924 0.12084 0.12304 Eigenvalues --- 0.14961 0.15989 0.16001 0.16003 0.16019 Eigenvalues --- 0.19561 0.21487 0.22001 0.22759 0.23038 Eigenvalues --- 0.24203 0.24677 0.32167 0.32590 0.32807 Eigenvalues --- 0.33194 0.33634 0.34862 0.34919 0.34998 Eigenvalues --- 0.35021 0.35888 0.38062 0.40425 0.41654 Eigenvalues --- 0.43853 0.45162 0.45844 0.46438 0.57535 Eigenvalues --- 0.92203 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.13465339D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81746 0.47739 -0.31378 -0.33065 0.34958 Iteration 1 RMS(Cart)= 0.00934411 RMS(Int)= 0.00015102 Iteration 2 RMS(Cart)= 0.00005949 RMS(Int)= 0.00014338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63217 0.00066 0.00036 0.00068 0.00100 2.63317 R2 2.64487 0.00052 0.00082 -0.00004 0.00072 2.64559 R3 2.05736 0.00010 0.00002 0.00014 0.00016 2.05752 R4 2.66070 0.00066 0.00013 0.00067 0.00082 2.66152 R5 2.05737 0.00009 -0.00002 0.00018 0.00016 2.05754 R6 2.65394 0.00045 0.00028 0.00046 0.00085 2.65479 R7 2.81254 0.00105 0.00259 0.00017 0.00265 2.81520 R8 2.65750 0.00025 0.00027 -0.00014 0.00016 2.65766 R9 2.84657 -0.00050 -0.00142 0.00014 -0.00111 2.84546 R10 2.63294 0.00046 0.00001 0.00071 0.00070 2.63364 R11 2.05948 0.00001 0.00004 -0.00006 -0.00003 2.05945 R12 2.05639 0.00008 0.00004 0.00009 0.00013 2.05652 R13 2.09217 0.00008 0.00033 0.00003 0.00037 2.09254 R14 3.44353 0.00024 0.00070 -0.00009 0.00046 3.44399 R15 2.09857 -0.00031 -0.00012 -0.00066 -0.00078 2.09779 R16 2.10023 -0.00018 -0.00007 -0.00034 -0.00041 2.09982 R17 2.69845 -0.00046 -0.00179 -0.00002 -0.00170 2.69675 R18 2.10118 -0.00007 -0.00073 0.00089 0.00017 2.10134 R19 3.19628 -0.00119 -0.00172 -0.00078 -0.00251 3.19377 R20 2.76410 0.00053 0.00013 0.00055 0.00068 2.76478 A1 2.09292 -0.00005 0.00019 -0.00026 -0.00009 2.09283 A2 2.09530 0.00007 -0.00012 0.00036 0.00024 2.09554 A3 2.09497 -0.00001 -0.00008 -0.00009 -0.00016 2.09481 A4 2.10782 -0.00007 -0.00015 0.00011 0.00002 2.10783 A5 2.08730 0.00003 0.00018 -0.00016 -0.00001 2.08729 A6 2.08806 0.00004 -0.00003 0.00006 0.00000 2.08806 A7 2.08193 -0.00003 -0.00028 0.00004 -0.00026 2.08167 A8 2.06344 0.00025 0.00110 -0.00129 -0.00043 2.06302 A9 2.13761 -0.00023 -0.00082 0.00123 0.00068 2.13828 A10 2.08542 0.00008 0.00071 -0.00027 0.00035 2.08577 A11 2.16354 -0.00038 -0.00178 -0.00067 -0.00183 2.16171 A12 2.03360 0.00031 0.00102 0.00097 0.00165 2.03525 A13 2.10844 0.00004 -0.00050 0.00036 -0.00005 2.10839 A14 2.08904 -0.00004 0.00037 -0.00044 -0.00011 2.08892 A15 2.08570 0.00000 0.00013 0.00008 0.00017 2.08587 A16 2.08979 0.00003 0.00002 0.00005 0.00006 2.08985 A17 2.09658 -0.00005 0.00006 -0.00032 -0.00026 2.09631 A18 2.09682 0.00001 -0.00007 0.00027 0.00020 2.09702 A19 1.94329 0.00013 0.00060 -0.00144 -0.00086 1.94244 A20 1.97051 -0.00003 -0.00006 0.00271 0.00275 1.97326 A21 1.91492 -0.00010 -0.00037 -0.00094 -0.00136 1.91356 A22 1.90115 0.00001 -0.00006 -0.00035 -0.00051 1.90064 A23 1.85546 -0.00011 -0.00078 -0.00062 -0.00138 1.85408 A24 1.87369 0.00009 0.00064 0.00052 0.00118 1.87487 A25 1.94804 0.00002 0.00171 0.00005 0.00151 1.94955 A26 2.00942 0.00041 -0.00116 -0.00079 -0.00121 2.00821 A27 1.92697 -0.00006 -0.00118 0.00078 -0.00048 1.92648 A28 1.78433 -0.00014 0.00062 -0.00090 -0.00046 1.78386 A29 1.91254 -0.00010 -0.00066 -0.00122 -0.00184 1.91070 A30 1.87587 -0.00015 0.00074 0.00197 0.00245 1.87832 A31 2.06118 0.00041 -0.00167 -0.00119 -0.00236 2.05882 A32 1.68945 -0.00017 -0.00323 0.00143 -0.00150 1.68795 A33 1.88473 -0.00015 -0.00037 -0.00036 -0.00076 1.88397 A34 1.91569 0.00025 0.00070 -0.00014 0.00048 1.91617 D1 -0.00007 0.00000 0.00062 -0.00030 0.00032 0.00025 D2 -3.13733 -0.00006 0.00008 -0.00057 -0.00050 -3.13784 D3 3.14028 0.00000 0.00020 -0.00073 -0.00053 3.13974 D4 0.00301 -0.00007 -0.00035 -0.00100 -0.00135 0.00166 D5 0.00706 -0.00001 -0.00023 -0.00140 -0.00163 0.00543 D6 -3.13791 -0.00002 0.00004 -0.00160 -0.00155 -3.13946 D7 -3.13329 -0.00001 0.00019 -0.00097 -0.00078 -3.13407 D8 0.00493 -0.00002 0.00046 -0.00117 -0.00070 0.00423 D9 -0.00812 0.00001 -0.00033 0.00242 0.00210 -0.00602 D10 3.11257 -0.00006 0.00004 0.00126 0.00128 3.11385 D11 3.12914 0.00008 0.00021 0.00270 0.00292 3.13206 D12 -0.03335 0.00000 0.00058 0.00154 0.00209 -0.03125 D13 0.00927 -0.00002 -0.00034 -0.00284 -0.00318 0.00609 D14 -3.09297 -0.00015 -0.00512 -0.00389 -0.00908 -3.10205 D15 -3.11050 0.00005 -0.00072 -0.00160 -0.00230 -3.11280 D16 0.07045 -0.00008 -0.00549 -0.00265 -0.00820 0.06225 D17 0.53416 0.00005 0.00325 0.01289 0.01611 0.55027 D18 2.67913 0.00014 0.00357 0.01334 0.01682 2.69595 D19 -1.51499 0.00016 0.00408 0.01512 0.01918 -1.49581 D20 -2.62904 -0.00003 0.00363 0.01168 0.01524 -2.61379 D21 -0.48407 0.00006 0.00394 0.01213 0.01596 -0.46811 D22 1.60499 0.00009 0.00445 0.01391 0.01831 1.62331 D23 -0.00238 0.00001 0.00073 0.00118 0.00190 -0.00047 D24 -3.13939 -0.00003 -0.00167 0.00250 0.00083 -3.13855 D25 3.10273 0.00012 0.00518 0.00212 0.00731 3.11004 D26 -0.03427 0.00008 0.00279 0.00344 0.00624 -0.02804 D27 -2.20554 0.00009 -0.00109 -0.00757 -0.00867 -2.21422 D28 -0.18177 0.00020 0.00020 -0.00923 -0.00901 -0.19078 D29 1.94586 0.00025 -0.00060 -0.00659 -0.00702 1.93883 D30 0.97434 -0.00004 -0.00576 -0.00857 -0.01439 0.95995 D31 2.99811 0.00007 -0.00447 -0.01023 -0.01472 2.98338 D32 -1.15744 0.00013 -0.00527 -0.00758 -0.01274 -1.17019 D33 -0.00585 0.00000 -0.00044 0.00095 0.00052 -0.00533 D34 3.13912 0.00001 -0.00071 0.00115 0.00044 3.13956 D35 3.13117 0.00004 0.00195 -0.00037 0.00158 3.13276 D36 -0.00705 0.00005 0.00167 -0.00017 0.00151 -0.00554 D37 0.85890 -0.00007 0.00136 -0.00970 -0.00833 0.85056 D38 -1.11981 -0.00023 0.00199 -0.01003 -0.00805 -1.12785 D39 3.02715 0.00009 0.00205 -0.00993 -0.00789 3.01926 D40 1.04845 -0.00007 0.00268 -0.01026 -0.00760 1.04084 D41 -1.25376 0.00001 0.00145 -0.01056 -0.00915 -1.26291 D42 3.05072 -0.00015 0.00207 -0.01089 -0.00886 3.04186 D43 0.78540 0.00018 0.00700 0.00992 0.01720 0.80260 D44 2.90076 0.00033 0.00895 0.00894 0.01808 2.91885 D45 -1.36957 0.00010 0.00878 0.00793 0.01677 -1.35280 D46 -1.05835 -0.00010 -0.00704 -0.00065 -0.00782 -1.06617 D47 0.89498 -0.00028 -0.00873 -0.00046 -0.00918 0.88580 Item Value Threshold Converged? Maximum Force 0.001187 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.035720 0.001800 NO RMS Displacement 0.009341 0.001200 NO Predicted change in Energy=-1.257783D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544733 -1.398570 0.099965 2 6 0 -0.284466 -1.765691 0.567460 3 6 0 0.801058 -0.871599 0.490868 4 6 0 0.604601 0.400780 -0.071343 5 6 0 -0.671379 0.761432 -0.540060 6 6 0 -1.741009 -0.127802 -0.453741 7 1 0 2.249178 -2.404174 0.935552 8 1 0 -2.375497 -2.099494 0.163255 9 1 0 -0.136811 -2.756567 0.993901 10 6 0 2.114443 -1.310098 1.040465 11 6 0 1.700786 1.417639 -0.249280 12 1 0 -0.826436 1.746670 -0.979329 13 1 0 -2.724382 0.163033 -0.818034 14 1 0 1.430731 2.396234 0.202539 15 8 0 2.926316 1.107494 0.412824 16 8 0 3.569833 -0.849845 -1.144687 17 16 0 3.530693 -0.463976 0.266027 18 1 0 1.927536 1.557694 -1.328853 19 1 0 2.153774 -1.095592 2.128934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393414 0.000000 3 C 2.435824 1.408414 0.000000 4 C 2.808317 2.427366 1.404857 0.000000 5 C 2.416194 2.786155 2.428513 1.406376 0.000000 6 C 1.399988 2.418067 2.812049 2.434648 1.393663 7 H 4.012880 2.638656 2.154898 3.403857 4.552818 8 H 1.088792 2.155740 3.421339 3.897100 3.403465 9 H 2.150703 1.088801 2.164658 3.413689 3.874935 10 C 3.779145 2.487180 1.489738 2.538275 3.814459 11 C 4.311196 3.839517 2.568646 1.505751 2.478372 12 H 3.401964 3.875947 3.415486 2.164191 1.089813 13 H 2.161689 3.404815 3.900309 3.419971 2.156426 14 H 4.823324 4.516270 3.340412 2.177003 2.764580 15 O 5.135029 4.311407 2.905102 2.474717 3.737801 16 O 5.292358 4.315767 3.215841 3.392452 4.577081 17 S 5.163428 4.042371 2.769046 3.069794 4.450709 18 H 4.778878 4.419711 3.237561 2.161004 2.830298 19 H 4.229358 2.971910 2.136182 3.079008 4.307385 6 7 8 9 10 6 C 0.000000 7 H 4.799333 0.000000 8 H 2.161210 4.698606 0.000000 9 H 3.402870 2.412577 2.476577 0.000000 10 C 4.300579 1.107323 4.642435 2.676300 0.000000 11 C 3.778379 4.038666 5.399676 4.727183 3.045505 12 H 2.150890 5.509599 4.300938 4.964711 4.698102 13 H 1.088264 5.865315 2.490719 4.301476 5.388725 14 H 4.106263 4.924539 5.890713 5.443786 3.860891 15 O 4.905182 3.614357 6.201313 4.965014 2.626370 16 O 5.404054 2.913326 6.214442 4.684907 2.665499 17 S 5.331220 2.419693 6.129320 4.385927 1.822482 18 H 4.130973 4.574646 5.841019 5.316912 3.724625 19 H 4.772438 1.773598 5.038453 3.048593 1.110101 11 12 13 14 15 11 C 0.000000 12 H 2.651053 0.000000 13 H 4.634612 2.477119 0.000000 14 H 1.111179 2.629363 4.826357 0.000000 15 O 1.427058 4.053367 5.859813 1.985408 0.000000 16 O 3.071900 5.108465 6.383555 4.114341 2.582853 17 S 2.674804 5.042066 6.379207 3.548897 1.690071 18 H 1.111983 2.782488 4.883273 1.815248 2.057591 19 H 3.489618 5.159593 5.836537 4.052980 2.897489 16 17 18 19 16 O 0.000000 17 S 1.463058 0.000000 18 H 2.920154 3.033299 0.000000 19 H 3.575222 2.401097 4.364333 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 2.944980 -0.862906 0.139275 2 6 0 1.708000 -1.443262 -0.133985 3 6 0 0.553119 -0.648401 -0.268438 4 6 0 0.656396 0.744417 -0.116738 5 6 0 1.909609 1.320123 0.158786 6 6 0 3.047979 0.525835 0.283342 7 1 0 -0.771565 -2.345022 -0.167058 8 1 0 3.830107 -1.488476 0.242622 9 1 0 1.633200 -2.524154 -0.241530 10 6 0 -0.732973 -1.325007 -0.596296 11 6 0 -0.516725 1.685530 -0.190087 12 1 0 1.992610 2.400005 0.279853 13 1 0 4.012798 0.982699 0.494809 14 1 0 -0.343091 2.502202 -0.923311 15 8 0 -1.729279 1.104006 -0.667621 16 8 0 -2.161573 -0.342362 1.428153 17 16 0 -2.194034 -0.392150 -0.033698 18 1 0 -0.724795 2.123707 0.810520 19 1 0 -0.820220 -1.447700 -1.696141 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1294346 0.7426701 0.6209759 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 343.3440262591 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:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001880 0.000529 -0.000002 Ang= 0.22 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) = -0.779873044068E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9977 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 -0.000026108 0.000013655 -0.000025151 2 6 0.000027834 -0.000026283 0.000044542 3 6 -0.000072151 0.000121741 0.000060721 4 6 -0.000050985 0.000267376 -0.000244559 5 6 0.000038705 -0.000117475 -0.000048504 6 6 0.000008874 0.000023796 0.000064479 7 1 -0.000005787 -0.000002009 -0.000032894 8 1 -0.000004447 0.000007347 0.000004163 9 1 -0.000022088 0.000028695 0.000062989 10 6 0.000066951 -0.000190030 0.000134075 11 6 -0.000141821 -0.000104772 0.000151600 12 1 0.000001282 -0.000007946 0.000009406 13 1 0.000001866 -0.000013583 -0.000028972 14 1 0.000052245 0.000022879 -0.000066855 15 8 0.000152190 -0.000723894 0.000041527 16 8 0.000009840 -0.000310304 -0.000272509 17 16 -0.000030542 0.001067625 0.000255224 18 1 -0.000002587 0.000085003 0.000021952 19 1 -0.000003272 -0.000141822 -0.000131234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067625 RMS 0.000200156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000586483 RMS 0.000092468 Search for a local minimum. Step number 13 out of a maximum of 111 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 10 11 12 13 DE= -2.39D-05 DEPred=-1.26D-05 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 6.60D-02 DXNew= 1.2400D+00 1.9789D-01 Trust test= 1.90D+00 RLast= 6.60D-02 DXMaxT set to 7.37D-01 ITU= 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00397 0.01284 0.01615 0.01774 Eigenvalues --- 0.01996 0.02094 0.02119 0.02121 0.02134 Eigenvalues --- 0.02515 0.04363 0.05782 0.06273 0.06690 Eigenvalues --- 0.07079 0.10164 0.10974 0.12032 0.12275 Eigenvalues --- 0.14610 0.15998 0.16002 0.16003 0.16025 Eigenvalues --- 0.19515 0.21453 0.22002 0.22542 0.22782 Eigenvalues --- 0.23974 0.24655 0.32108 0.32259 0.32630 Eigenvalues --- 0.33031 0.33204 0.34191 0.34865 0.34935 Eigenvalues --- 0.34999 0.35045 0.37360 0.40598 0.41635 Eigenvalues --- 0.43788 0.45451 0.45841 0.46417 0.59760 Eigenvalues --- 0.91439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.67230847D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73009 -0.53203 -0.10894 -0.16693 0.07781 Iteration 1 RMS(Cart)= 0.01446113 RMS(Int)= 0.00011757 Iteration 2 RMS(Cart)= 0.00014306 RMS(Int)= 0.00002319 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63317 0.00003 0.00057 -0.00031 0.00026 2.63343 R2 2.64559 -0.00001 0.00037 -0.00047 -0.00010 2.64550 R3 2.05752 0.00000 0.00008 -0.00008 0.00000 2.05752 R4 2.66152 0.00001 0.00026 -0.00029 -0.00003 2.66149 R5 2.05754 0.00000 0.00004 -0.00007 -0.00003 2.05751 R6 2.65479 0.00009 0.00071 -0.00021 0.00049 2.65529 R7 2.81520 0.00016 0.00194 -0.00010 0.00180 2.81699 R8 2.65766 -0.00006 0.00001 -0.00045 -0.00044 2.65723 R9 2.84546 -0.00013 -0.00084 -0.00042 -0.00122 2.84424 R10 2.63364 -0.00001 0.00040 -0.00035 0.00005 2.63369 R11 2.05945 -0.00001 -0.00004 -0.00002 -0.00006 2.05938 R12 2.05652 0.00000 0.00006 -0.00004 0.00002 2.05654 R13 2.09254 0.00000 0.00052 0.00015 0.00067 2.09321 R14 3.44399 0.00013 -0.00019 -0.00002 -0.00026 3.44374 R15 2.09779 -0.00016 -0.00050 -0.00015 -0.00065 2.09713 R16 2.09982 -0.00002 -0.00048 0.00023 -0.00025 2.09957 R17 2.69675 0.00008 -0.00148 0.00035 -0.00109 2.69566 R18 2.10134 -0.00001 -0.00013 0.00013 0.00000 2.10134 R19 3.19377 -0.00059 -0.00110 -0.00102 -0.00211 3.19166 R20 2.76478 0.00034 0.00051 0.00039 0.00090 2.76568 A1 2.09283 0.00000 0.00000 -0.00004 -0.00005 2.09279 A2 2.09554 0.00001 0.00007 -0.00004 0.00003 2.09557 A3 2.09481 -0.00001 -0.00007 0.00008 0.00001 2.09482 A4 2.10783 -0.00002 0.00003 0.00019 0.00021 2.10805 A5 2.08729 0.00000 -0.00001 -0.00022 -0.00022 2.08707 A6 2.08806 0.00001 -0.00002 0.00003 0.00001 2.08807 A7 2.08167 0.00000 -0.00022 -0.00020 -0.00041 2.08126 A8 2.06302 -0.00004 -0.00059 -0.00139 -0.00195 2.06107 A9 2.13828 0.00004 0.00080 0.00162 0.00237 2.14065 A10 2.08577 -0.00002 0.00026 -0.00003 0.00021 2.08598 A11 2.16171 -0.00013 -0.00157 -0.00006 -0.00159 2.16012 A12 2.03525 0.00015 0.00145 0.00007 0.00151 2.03676 A13 2.10839 0.00002 -0.00008 0.00019 0.00011 2.10850 A14 2.08892 -0.00001 0.00000 -0.00005 -0.00005 2.08888 A15 2.08587 -0.00001 0.00008 -0.00014 -0.00006 2.08581 A16 2.08985 0.00002 0.00002 -0.00010 -0.00007 2.08978 A17 2.09631 -0.00001 -0.00012 0.00014 0.00002 2.09633 A18 2.09702 0.00000 0.00010 -0.00004 0.00005 2.09707 A19 1.94244 0.00005 -0.00118 -0.00108 -0.00222 1.94022 A20 1.97326 -0.00005 0.00343 0.00157 0.00490 1.97815 A21 1.91356 -0.00002 -0.00146 0.00051 -0.00094 1.91262 A22 1.90064 0.00004 -0.00092 -0.00074 -0.00162 1.89903 A23 1.85408 -0.00003 -0.00118 -0.00008 -0.00127 1.85280 A24 1.87487 0.00002 0.00111 -0.00027 0.00087 1.87575 A25 1.94955 0.00003 0.00095 0.00027 0.00119 1.95074 A26 2.00821 0.00004 -0.00019 -0.00132 -0.00142 2.00679 A27 1.92648 0.00005 -0.00054 0.00078 0.00023 1.92672 A28 1.78386 0.00002 -0.00028 0.00031 0.00003 1.78389 A29 1.91070 -0.00007 -0.00135 -0.00046 -0.00180 1.90890 A30 1.87832 -0.00007 0.00136 0.00038 0.00170 1.88001 A31 2.05882 0.00017 -0.00185 0.00030 -0.00151 2.05731 A32 1.68795 -0.00002 0.00054 0.00142 0.00192 1.68987 A33 1.88397 -0.00016 -0.00030 -0.00118 -0.00147 1.88249 A34 1.91617 0.00015 -0.00169 0.00093 -0.00076 1.91542 D1 0.00025 0.00000 0.00071 0.00001 0.00072 0.00096 D2 -3.13784 -0.00003 -0.00015 -0.00022 -0.00037 -3.13820 D3 3.13974 0.00000 -0.00011 0.00040 0.00029 3.14004 D4 0.00166 -0.00002 -0.00097 0.00018 -0.00079 0.00087 D5 0.00543 -0.00001 -0.00125 -0.00066 -0.00191 0.00352 D6 -3.13946 -0.00001 -0.00086 -0.00073 -0.00159 -3.14105 D7 -3.13407 -0.00001 -0.00043 -0.00105 -0.00149 -3.13556 D8 0.00423 -0.00002 -0.00004 -0.00113 -0.00117 0.00306 D9 -0.00602 0.00002 0.00097 0.00148 0.00244 -0.00358 D10 3.11385 0.00000 0.00004 0.00295 0.00298 3.11683 D11 3.13206 0.00005 0.00183 0.00170 0.00353 3.13559 D12 -0.03125 0.00003 0.00090 0.00317 0.00406 -0.02719 D13 0.00609 -0.00003 -0.00209 -0.00229 -0.00437 0.00172 D14 -3.10205 -0.00005 -0.00777 -0.00158 -0.00934 -3.11138 D15 -3.11280 0.00000 -0.00109 -0.00379 -0.00488 -3.11768 D16 0.06225 -0.00003 -0.00677 -0.00308 -0.00984 0.05241 D17 0.55027 0.00003 0.01659 0.00919 0.02579 0.57606 D18 2.69595 0.00009 0.01702 0.00857 0.02560 2.72155 D19 -1.49581 0.00006 0.01967 0.00962 0.02927 -1.46655 D20 -2.61379 0.00001 0.01561 0.01069 0.02631 -2.58748 D21 -0.46811 0.00006 0.01604 0.01007 0.02611 -0.44200 D22 1.62331 0.00004 0.01869 0.01112 0.02979 1.65309 D23 -0.00047 0.00002 0.00157 0.00167 0.00323 0.00276 D24 -3.13855 0.00000 -0.00004 0.00117 0.00113 -3.13742 D25 3.11004 0.00003 0.00678 0.00101 0.00779 3.11784 D26 -0.02804 0.00002 0.00517 0.00051 0.00569 -0.02234 D27 -2.21422 0.00003 -0.00883 -0.00482 -0.01365 -2.22787 D28 -0.19078 0.00010 -0.00863 -0.00511 -0.01372 -0.20450 D29 1.93883 0.00007 -0.00739 -0.00496 -0.01233 1.92650 D30 0.95995 0.00001 -0.01434 -0.00413 -0.01847 0.94148 D31 2.98338 0.00008 -0.01414 -0.00441 -0.01854 2.96485 D32 -1.17019 0.00005 -0.01290 -0.00427 -0.01715 -1.18733 D33 -0.00533 0.00000 0.00011 -0.00018 -0.00007 -0.00540 D34 3.13956 0.00001 -0.00028 -0.00011 -0.00038 3.13917 D35 3.13276 0.00001 0.00172 0.00031 0.00203 3.13479 D36 -0.00554 0.00002 0.00133 0.00039 0.00172 -0.00383 D37 0.85056 -0.00006 -0.01089 -0.00858 -0.01949 0.83107 D38 -1.12785 -0.00017 -0.00920 -0.00985 -0.01905 -1.14690 D39 3.01926 0.00000 -0.01069 -0.00941 -0.02013 2.99913 D40 1.04084 -0.00011 -0.00900 -0.01068 -0.01969 1.02115 D41 -1.26291 -0.00001 -0.01195 -0.01002 -0.02198 -1.28489 D42 3.04186 -0.00012 -0.01026 -0.01129 -0.02154 3.02032 D43 0.80260 0.00004 0.01247 0.00568 0.01819 0.82079 D44 2.91885 0.00011 0.01336 0.00552 0.01891 2.93775 D45 -1.35280 0.00001 0.01225 0.00529 0.01756 -1.33523 D46 -1.06617 -0.00002 -0.00232 0.00060 -0.00170 -1.06787 D47 0.88580 -0.00017 -0.00287 0.00018 -0.00269 0.88311 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.061854 0.001800 NO RMS Displacement 0.014457 0.001200 NO Predicted change in Energy=-9.861822D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548706 -1.394696 0.108924 2 6 0 -0.287244 -1.762769 0.572837 3 6 0 0.800345 -0.872018 0.487393 4 6 0 0.603678 0.399392 -0.077581 5 6 0 -0.672637 0.760060 -0.544674 6 6 0 -1.743907 -0.126477 -0.450844 7 1 0 2.253594 -2.407276 0.902821 8 1 0 -2.381029 -2.093081 0.179400 9 1 0 -0.140705 -2.751610 1.004322 10 6 0 2.115463 -1.315766 1.031180 11 6 0 1.700132 1.415373 -0.253407 12 1 0 -0.827318 1.743995 -0.986900 13 1 0 -2.727749 0.164592 -0.813708 14 1 0 1.424389 2.398989 0.183503 15 8 0 2.916459 1.113026 0.427759 16 8 0 3.596430 -0.830269 -1.129776 17 16 0 3.534800 -0.451958 0.282672 18 1 0 1.939259 1.544721 -1.331643 19 1 0 2.148980 -1.126660 2.124190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393550 0.000000 3 C 2.436077 1.408399 0.000000 4 C 2.808255 2.427288 1.405118 0.000000 5 C 2.416126 2.786042 2.428686 1.406143 0.000000 6 C 1.399937 2.418108 2.812354 2.434547 1.393690 7 H 4.014110 2.641995 2.154421 3.400117 4.548636 8 H 1.088792 2.155884 3.421548 3.897042 3.403425 9 H 2.150679 1.088788 2.164637 3.413713 3.874812 10 C 3.779275 2.486542 1.490689 2.540987 3.816527 11 C 4.310769 3.838350 2.567209 1.505106 2.478771 12 H 3.401855 3.875804 3.415604 2.163924 1.089779 13 H 2.161659 3.404893 3.900624 3.419857 2.156489 14 H 4.820468 4.516803 3.343841 2.177182 2.759321 15 O 5.131084 4.307546 2.902050 2.472569 3.735213 16 O 5.322160 4.341817 3.230336 3.402314 4.593085 17 S 5.173101 4.050980 2.774096 3.073444 4.456009 18 H 4.783441 4.418580 3.232127 2.160608 2.838488 19 H 4.219719 2.957452 2.136064 3.092667 4.317879 6 7 8 9 10 6 C 0.000000 7 H 4.797340 0.000000 8 H 2.161172 4.701254 0.000000 9 H 3.402806 2.421061 2.476532 0.000000 10 C 4.301807 1.107677 4.642003 2.674446 0.000000 11 C 3.778583 4.031852 5.399301 4.725919 3.046603 12 H 2.150850 5.504190 4.300863 4.964561 4.700505 13 H 1.088272 5.862999 2.490695 4.301426 5.389970 14 H 4.101034 4.930029 5.887268 5.445359 3.872409 15 O 4.901767 3.613530 6.197110 4.961258 2.627688 16 O 5.429132 2.902001 6.248092 4.712972 2.664340 17 S 5.339357 2.418541 6.140112 4.395283 1.822347 18 H 4.139374 4.550814 5.846515 5.314268 3.714346 19 H 4.773441 1.772756 5.023660 3.022784 1.109755 11 12 13 14 15 11 C 0.000000 12 H 2.652171 0.000000 13 H 4.635140 2.477125 0.000000 14 H 1.111047 2.620886 4.819462 0.000000 15 O 1.426482 4.051573 5.856436 1.984851 0.000000 16 O 3.067063 5.120233 6.409749 4.107380 2.581602 17 S 2.672137 5.045998 6.387621 3.548460 1.688956 18 H 1.111983 2.795086 4.894280 1.813983 2.058343 19 H 3.509468 5.174736 5.837899 4.089193 2.912575 16 17 18 19 16 O 0.000000 17 S 1.463532 0.000000 18 H 2.903022 3.022994 0.000000 19 H 3.573690 2.401439 4.372990 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 2.951015 -0.860957 0.134241 2 6 0 1.713104 -1.443300 -0.131149 3 6 0 0.555896 -0.650554 -0.257683 4 6 0 0.658663 0.742881 -0.108906 5 6 0 1.912094 1.320234 0.160934 6 6 0 3.052449 0.527768 0.279085 7 1 0 -0.771354 -2.341880 -0.118563 8 1 0 3.837907 -1.485048 0.231209 9 1 0 1.639795 -2.524185 -0.239650 10 6 0 -0.731232 -1.332860 -0.573776 11 6 0 -0.515551 1.681281 -0.186186 12 1 0 1.994239 2.400292 0.280702 13 1 0 4.017609 0.986069 0.485875 14 1 0 -0.337927 2.504773 -0.910571 15 8 0 -1.720365 1.099206 -0.680618 16 8 0 -2.186097 -0.328244 1.419418 17 16 0 -2.197570 -0.390085 -0.042763 18 1 0 -0.734007 2.111889 0.815492 19 1 0 -0.812081 -1.485199 -1.670048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1378596 0.7402296 0.6189307 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 343.2676719150 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:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002039 0.000966 0.000188 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) = -0.779994058436E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9977 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 0.000062194 0.000004865 -0.000056845 2 6 -0.000043374 -0.000001289 0.000035481 3 6 0.000322994 0.000101231 0.000020259 4 6 -0.000039811 -0.000213049 0.000297321 5 6 -0.000052936 -0.000014160 0.000042894 6 6 0.000002573 -0.000059855 0.000000192 7 1 -0.000041112 0.000031473 -0.000090429 8 1 0.000004906 0.000007865 0.000017437 9 1 -0.000013493 0.000001020 0.000017544 10 6 -0.000418640 -0.000233875 -0.000024017 11 6 -0.000213784 0.000272455 -0.000402958 12 1 0.000004812 0.000007472 -0.000033188 13 1 0.000007152 -0.000006656 -0.000021107 14 1 -0.000015224 0.000066432 0.000045821 15 8 0.000376171 -0.000396785 0.000228451 16 8 0.000002280 -0.000221325 -0.000055729 17 16 -0.000057927 0.000596480 0.000063487 18 1 0.000051563 0.000064967 -0.000068177 19 1 0.000061656 -0.000007266 -0.000016437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596480 RMS 0.000166710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381079 RMS 0.000082472 Search for a local minimum. Step number 14 out of a maximum of 111 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 10 11 12 13 14 DE= -1.21D-05 DEPred=-9.86D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 9.95D-02 DXNew= 1.2400D+00 2.9862D-01 Trust test= 1.23D+00 RLast= 9.95D-02 DXMaxT set to 7.37D-01 ITU= 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00329 0.01347 0.01613 0.01773 Eigenvalues --- 0.01988 0.02088 0.02118 0.02121 0.02138 Eigenvalues --- 0.02580 0.04399 0.05773 0.06180 0.06764 Eigenvalues --- 0.07132 0.10237 0.11003 0.12007 0.12277 Eigenvalues --- 0.14430 0.15998 0.16001 0.16004 0.16027 Eigenvalues --- 0.19534 0.21761 0.22001 0.22580 0.22849 Eigenvalues --- 0.24272 0.24646 0.32070 0.32336 0.32727 Eigenvalues --- 0.32966 0.33205 0.34337 0.34874 0.34934 Eigenvalues --- 0.34999 0.35044 0.37842 0.41559 0.41637 Eigenvalues --- 0.44540 0.45841 0.46378 0.46714 0.63481 Eigenvalues --- 0.91243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.31541102D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54967 -0.73252 0.18455 0.03202 -0.03372 Iteration 1 RMS(Cart)= 0.01102241 RMS(Int)= 0.00007822 Iteration 2 RMS(Cart)= 0.00008817 RMS(Int)= 0.00003382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63343 -0.00007 -0.00007 0.00029 0.00022 2.63365 R2 2.64550 -0.00006 -0.00019 0.00025 0.00007 2.64557 R3 2.05752 -0.00001 -0.00003 0.00008 0.00004 2.05756 R4 2.66149 0.00002 -0.00019 0.00060 0.00041 2.66189 R5 2.05751 0.00000 -0.00005 0.00012 0.00007 2.05758 R6 2.65529 -0.00005 0.00008 0.00006 0.00012 2.65541 R7 2.81699 -0.00034 0.00053 -0.00026 0.00027 2.81726 R8 2.65723 0.00005 -0.00028 0.00041 0.00012 2.65735 R9 2.84424 0.00023 -0.00045 0.00047 0.00002 2.84426 R10 2.63369 0.00000 -0.00012 0.00037 0.00025 2.63394 R11 2.05938 0.00002 -0.00003 0.00013 0.00009 2.05948 R12 2.05654 0.00000 -0.00002 0.00007 0.00005 2.05659 R13 2.09321 -0.00003 0.00034 0.00013 0.00047 2.09368 R14 3.44374 0.00012 -0.00033 0.00034 0.00002 3.44376 R15 2.09713 -0.00002 -0.00018 0.00004 -0.00014 2.09699 R16 2.09957 0.00008 -0.00008 0.00006 -0.00002 2.09955 R17 2.69566 0.00038 -0.00035 0.00046 0.00011 2.69577 R18 2.10134 0.00008 -0.00004 0.00014 0.00010 2.10144 R19 3.19166 -0.00023 -0.00044 -0.00039 -0.00082 3.19085 R20 2.76568 0.00011 0.00040 0.00017 0.00057 2.76625 A1 2.09279 0.00000 0.00000 -0.00007 -0.00007 2.09272 A2 2.09557 -0.00001 -0.00004 0.00002 -0.00002 2.09555 A3 2.09482 0.00000 0.00004 0.00005 0.00009 2.09491 A4 2.10805 0.00001 0.00013 0.00016 0.00027 2.10832 A5 2.08707 -0.00002 -0.00012 -0.00018 -0.00029 2.08677 A6 2.08807 0.00000 0.00000 0.00002 0.00002 2.08809 A7 2.08126 0.00002 -0.00020 -0.00014 -0.00032 2.08094 A8 2.06107 -0.00014 -0.00110 -0.00082 -0.00183 2.05924 A9 2.14065 0.00012 0.00130 0.00096 0.00216 2.14281 A10 2.08598 -0.00005 0.00008 -0.00002 0.00008 2.08605 A11 2.16012 0.00008 -0.00057 0.00015 -0.00053 2.15959 A12 2.03676 -0.00002 0.00052 -0.00015 0.00047 2.03723 A13 2.10850 0.00002 0.00006 0.00015 0.00019 2.10869 A14 2.08888 -0.00001 0.00000 -0.00010 -0.00009 2.08879 A15 2.08581 -0.00001 -0.00006 -0.00005 -0.00010 2.08570 A16 2.08978 0.00000 -0.00006 -0.00009 -0.00014 2.08964 A17 2.09633 0.00000 0.00007 0.00006 0.00012 2.09645 A18 2.09707 0.00000 -0.00001 0.00003 0.00002 2.09709 A19 1.94022 0.00000 -0.00117 -0.00079 -0.00192 1.93830 A20 1.97815 -0.00006 0.00253 0.00090 0.00331 1.98146 A21 1.91262 0.00004 -0.00040 0.00045 0.00008 1.91270 A22 1.89903 0.00004 -0.00087 -0.00049 -0.00131 1.89771 A23 1.85280 0.00002 -0.00045 0.00029 -0.00018 1.85262 A24 1.87575 -0.00004 0.00023 -0.00039 -0.00014 1.87560 A25 1.95074 0.00005 0.00049 0.00023 0.00075 1.95149 A26 2.00679 -0.00022 -0.00079 -0.00138 -0.00228 2.00450 A27 1.92672 0.00011 0.00013 0.00073 0.00088 1.92760 A28 1.78389 0.00007 0.00007 -0.00036 -0.00025 1.78364 A29 1.90890 -0.00003 -0.00063 0.00005 -0.00058 1.90832 A30 1.88001 0.00003 0.00071 0.00070 0.00144 1.88146 A31 2.05731 0.00000 -0.00097 -0.00047 -0.00152 2.05579 A32 1.68987 0.00010 0.00139 0.00126 0.00254 1.69240 A33 1.88249 -0.00017 -0.00062 -0.00098 -0.00161 1.88088 A34 1.91542 0.00011 -0.00088 0.00054 -0.00032 1.91510 D1 0.00096 -0.00002 0.00032 -0.00078 -0.00046 0.00050 D2 -3.13820 -0.00001 -0.00014 -0.00008 -0.00022 -3.13842 D3 3.14004 -0.00001 0.00025 -0.00067 -0.00043 3.13961 D4 0.00087 0.00000 -0.00021 0.00003 -0.00019 0.00068 D5 0.00352 -0.00001 -0.00070 -0.00046 -0.00116 0.00236 D6 -3.14105 -0.00001 -0.00050 -0.00041 -0.00091 3.14122 D7 -3.13556 -0.00002 -0.00062 -0.00057 -0.00119 -3.13675 D8 0.00306 -0.00002 -0.00042 -0.00052 -0.00094 0.00212 D9 -0.00358 0.00003 0.00088 0.00130 0.00217 -0.00141 D10 3.11683 0.00003 0.00118 0.00143 0.00261 3.11944 D11 3.13559 0.00001 0.00133 0.00059 0.00193 3.13751 D12 -0.02719 0.00002 0.00164 0.00073 0.00236 -0.02483 D13 0.00172 -0.00001 -0.00168 -0.00057 -0.00224 -0.00053 D14 -3.11138 0.00004 -0.00310 0.00041 -0.00269 -3.11407 D15 -3.11768 -0.00001 -0.00197 -0.00069 -0.00265 -3.12033 D16 0.05241 0.00004 -0.00339 0.00029 -0.00310 0.04931 D17 0.57606 0.00003 0.01258 0.00669 0.01929 0.59536 D18 2.72155 0.00004 0.01241 0.00611 0.01854 2.74009 D19 -1.46655 -0.00002 0.01409 0.00653 0.02061 -1.44594 D20 -2.58748 0.00004 0.01287 0.00682 0.01971 -2.56777 D21 -0.44200 0.00005 0.01271 0.00623 0.01896 -0.42304 D22 1.65309 -0.00002 0.01438 0.00665 0.02103 1.67412 D23 0.00276 -0.00001 0.00132 -0.00067 0.00065 0.00341 D24 -3.13742 0.00003 0.00032 0.00075 0.00108 -3.13635 D25 3.11784 -0.00006 0.00263 -0.00157 0.00105 3.11889 D26 -0.02234 -0.00002 0.00163 -0.00015 0.00147 -0.02087 D27 -2.22787 0.00002 -0.00843 -0.00530 -0.01373 -2.24159 D28 -0.20450 0.00000 -0.00852 -0.00653 -0.01505 -0.21955 D29 1.92650 -0.00004 -0.00806 -0.00604 -0.01412 1.91238 D30 0.94148 0.00007 -0.00981 -0.00436 -0.01415 0.92733 D31 2.96485 0.00005 -0.00991 -0.00558 -0.01548 2.94937 D32 -1.18733 0.00001 -0.00944 -0.00509 -0.01455 -1.20188 D33 -0.00540 0.00002 -0.00013 0.00119 0.00106 -0.00433 D34 3.13917 0.00003 -0.00032 0.00114 0.00081 3.13999 D35 3.13479 -0.00002 0.00088 -0.00023 0.00064 3.13543 D36 -0.00383 -0.00002 0.00068 -0.00029 0.00039 -0.00344 D37 0.83107 0.00000 -0.01023 -0.00585 -0.01609 0.81498 D38 -1.14690 -0.00012 -0.00967 -0.00668 -0.01634 -1.16324 D39 2.99913 -0.00001 -0.01062 -0.00661 -0.01724 2.98189 D40 1.02115 -0.00013 -0.01005 -0.00743 -0.01749 1.00367 D41 -1.28489 0.00002 -0.01147 -0.00672 -0.01818 -1.30307 D42 3.02032 -0.00010 -0.01090 -0.00755 -0.01843 3.00190 D43 0.82079 -0.00002 0.00943 0.00572 0.01513 0.83592 D44 2.93775 -0.00004 0.00965 0.00502 0.01465 2.95241 D45 -1.33523 -0.00003 0.00926 0.00519 0.01445 -1.32078 D46 -1.06787 -0.00002 -0.00032 -0.00015 -0.00040 -1.06828 D47 0.88311 -0.00013 -0.00064 -0.00053 -0.00115 0.88196 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.047276 0.001800 NO RMS Displacement 0.011021 0.001200 NO Predicted change in Energy=-3.216141D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551331 -1.392390 0.114616 2 6 0 -0.289026 -1.760830 0.576294 3 6 0 0.799912 -0.871919 0.485503 4 6 0 0.602771 0.399115 -0.080307 5 6 0 -0.674312 0.760129 -0.545222 6 6 0 -1.746361 -0.125293 -0.447839 7 1 0 2.256073 -2.409019 0.877803 8 1 0 -2.384309 -2.089624 0.188994 9 1 0 -0.142915 -2.748784 1.010043 10 6 0 2.115548 -1.319931 1.024914 11 6 0 1.699828 1.414050 -0.258479 12 1 0 -0.828969 1.743431 -0.988983 13 1 0 -2.730532 0.165916 -0.809779 14 1 0 1.420677 2.402391 0.165383 15 8 0 2.909134 1.118177 0.437983 16 8 0 3.617021 -0.817214 -1.116270 17 16 0 3.537235 -0.442789 0.296618 18 1 0 1.948291 1.532338 -1.335929 19 1 0 2.145501 -1.150186 2.121125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393667 0.000000 3 C 2.436553 1.408614 0.000000 4 C 2.808495 2.427301 1.405181 0.000000 5 C 2.416172 2.785943 2.428850 1.406207 0.000000 6 C 1.399974 2.418192 2.812842 2.434852 1.393824 7 H 4.014015 2.643594 2.153366 3.396617 4.544850 8 H 1.088816 2.155996 3.421986 3.897306 3.403565 9 H 2.150635 1.088825 2.164876 3.413822 3.874752 10 C 3.778875 2.485484 1.490831 2.542662 3.817761 11 C 4.311072 3.838261 2.566907 1.505115 2.479188 12 H 3.401928 3.875755 3.415760 2.163968 1.089828 13 H 2.161791 3.405070 3.901140 3.420149 2.156645 14 H 4.820350 4.519330 3.347974 2.177716 2.755170 15 O 5.128671 4.305350 2.900269 2.470827 3.733092 16 O 5.343947 4.360320 3.241106 3.411507 4.607564 17 S 5.179611 4.056565 2.777186 3.076029 4.460138 18 H 4.785965 4.416688 3.227512 2.161296 2.845974 19 H 4.213230 2.947254 2.136188 3.102685 4.325512 6 7 8 9 10 6 C 0.000000 7 H 4.795020 0.000000 8 H 2.161280 4.702087 0.000000 9 H 3.402817 2.426535 2.476381 0.000000 10 C 4.302383 1.107927 4.641111 2.672545 0.000000 11 C 3.779107 4.026960 5.399642 4.725890 3.048700 12 H 2.150948 5.499566 4.301049 4.964551 4.702143 13 H 1.088300 5.860415 2.490959 4.301510 5.390578 14 H 4.098214 4.935088 5.886992 5.449116 3.882953 15 O 4.899442 3.614007 6.194556 4.959400 2.630331 16 O 5.448983 2.891773 6.272058 4.731732 2.663046 17 S 5.345222 2.417687 6.147222 4.401146 1.822357 18 H 4.145708 4.530964 5.849395 5.310812 3.706345 19 H 4.774575 1.772776 5.013467 3.004474 1.109679 11 12 13 14 15 11 C 0.000000 12 H 2.652723 0.000000 13 H 4.635715 2.477218 0.000000 14 H 1.111036 2.612986 4.815111 0.000000 15 O 1.426542 4.049764 5.854020 1.984696 0.000000 16 O 3.064306 5.132244 6.430545 4.102732 2.581190 17 S 2.670589 5.049363 6.393711 3.548533 1.688523 18 H 1.112036 2.806796 4.902583 1.813644 2.059493 19 H 3.526535 5.185871 5.839351 4.119600 2.926017 16 17 18 19 16 O 0.000000 17 S 1.463835 0.000000 18 H 2.890208 3.015142 0.000000 19 H 3.571690 2.401283 4.380188 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 2.955102 -0.860118 0.131352 2 6 0 1.716425 -1.443433 -0.128902 3 6 0 0.557662 -0.651776 -0.250313 4 6 0 0.660458 0.741999 -0.104170 5 6 0 1.914590 1.320333 0.160594 6 6 0 3.056037 0.528742 0.275597 7 1 0 -0.770665 -2.338332 -0.082800 8 1 0 3.842844 -1.483589 0.224720 9 1 0 1.643796 -2.524428 -0.237126 10 6 0 -0.729516 -1.338228 -0.557776 11 6 0 -0.514739 1.679317 -0.179799 12 1 0 1.996427 2.400583 0.279285 13 1 0 4.021502 0.987887 0.479212 14 1 0 -0.334980 2.509830 -0.895576 15 8 0 -1.713864 1.097477 -0.688310 16 8 0 -2.205061 -0.320618 1.411755 17 16 0 -2.199788 -0.388518 -0.050495 18 1 0 -0.740608 2.100830 0.824160 19 1 0 -0.806423 -1.512380 -1.651003 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1435308 0.7385001 0.6173034 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 343.1948118708 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:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001112 0.000728 0.000162 Ang= 0.15 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) = -0.780044483478E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 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 0.000185725 0.000043352 -0.000025908 2 6 -0.000112102 0.000088707 -0.000055300 3 6 0.000206329 0.000098583 -0.000002423 4 6 -0.000065598 -0.000282433 0.000308122 5 6 -0.000076169 -0.000102923 0.000033938 6 6 0.000130571 -0.000024108 0.000026174 7 1 -0.000022907 0.000031036 -0.000077655 8 1 0.000021692 0.000021830 0.000011888 9 1 -0.000002802 0.000020871 -0.000002593 10 6 -0.000419232 -0.000188781 -0.000031080 11 6 -0.000213512 0.000267274 -0.000391282 12 1 0.000007388 -0.000011417 -0.000002038 13 1 0.000029866 -0.000010374 -0.000001021 14 1 -0.000044775 0.000046820 0.000051421 15 8 0.000330616 -0.000295001 0.000168107 16 8 -0.000011929 -0.000130578 0.000046385 17 16 -0.000026128 0.000389663 -0.000026755 18 1 0.000035063 0.000011908 -0.000027223 19 1 0.000047905 0.000025570 -0.000002755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419232 RMS 0.000146869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339085 RMS 0.000078785 Search for a local minimum. Step number 15 out of a maximum of 111 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 10 11 12 13 14 15 DE= -5.04D-06 DEPred=-3.22D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.85D-02 DXNew= 1.2400D+00 2.3543D-01 Trust test= 1.57D+00 RLast= 7.85D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00261 0.01439 0.01612 0.01743 Eigenvalues --- 0.01973 0.02078 0.02118 0.02121 0.02137 Eigenvalues --- 0.02520 0.04367 0.05479 0.05979 0.06770 Eigenvalues --- 0.07158 0.10272 0.10961 0.11873 0.12139 Eigenvalues --- 0.14057 0.15992 0.16001 0.16004 0.16024 Eigenvalues --- 0.19538 0.21638 0.22001 0.22548 0.22885 Eigenvalues --- 0.24371 0.24693 0.31760 0.32293 0.32827 Eigenvalues --- 0.32879 0.33216 0.34347 0.34871 0.34932 Eigenvalues --- 0.35000 0.35036 0.37775 0.40170 0.41563 Eigenvalues --- 0.43796 0.45112 0.45856 0.46549 0.67089 Eigenvalues --- 0.91622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.11625154D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08214 -0.72474 -1.00114 0.52293 0.12080 Iteration 1 RMS(Cart)= 0.00909855 RMS(Int)= 0.00005161 Iteration 2 RMS(Cart)= 0.00006244 RMS(Int)= 0.00000658 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63365 -0.00024 -0.00027 -0.00014 -0.00041 2.63324 R2 2.64557 -0.00015 -0.00032 0.00007 -0.00025 2.64532 R3 2.05756 -0.00003 -0.00005 0.00001 -0.00004 2.05752 R4 2.66189 -0.00011 -0.00004 0.00032 0.00028 2.66217 R5 2.05758 -0.00002 -0.00002 0.00003 0.00001 2.05759 R6 2.65541 -0.00017 -0.00035 -0.00006 -0.00041 2.65500 R7 2.81726 -0.00034 -0.00065 0.00005 -0.00059 2.81667 R8 2.65735 -0.00007 -0.00011 0.00008 -0.00002 2.65732 R9 2.84426 0.00014 0.00015 -0.00003 0.00012 2.84438 R10 2.63394 -0.00018 -0.00015 -0.00017 -0.00033 2.63362 R11 2.05948 -0.00001 0.00010 -0.00005 0.00004 2.05952 R12 2.05659 -0.00003 -0.00001 -0.00005 -0.00006 2.05653 R13 2.09368 -0.00002 0.00038 0.00003 0.00041 2.09409 R14 3.44376 0.00010 0.00004 0.00072 0.00076 3.44452 R15 2.09699 0.00000 0.00001 -0.00013 -0.00012 2.09687 R16 2.09955 0.00007 0.00023 -0.00008 0.00015 2.09970 R17 2.69577 0.00033 0.00070 0.00027 0.00097 2.69674 R18 2.10144 0.00004 0.00010 -0.00018 -0.00008 2.10136 R19 3.19085 -0.00016 -0.00077 -0.00088 -0.00165 3.18920 R20 2.76625 -0.00001 0.00052 -0.00015 0.00037 2.76662 A1 2.09272 0.00001 -0.00005 0.00001 -0.00004 2.09268 A2 2.09555 -0.00001 -0.00012 0.00007 -0.00005 2.09550 A3 2.09491 0.00000 0.00017 -0.00008 0.00009 2.09500 A4 2.10832 0.00001 0.00032 0.00001 0.00033 2.10865 A5 2.08677 0.00000 -0.00035 0.00008 -0.00027 2.08651 A6 2.08809 -0.00001 0.00002 -0.00009 -0.00006 2.08803 A7 2.08094 0.00000 -0.00029 -0.00012 -0.00041 2.08053 A8 2.05924 -0.00010 -0.00215 0.00018 -0.00198 2.05726 A9 2.14281 0.00010 0.00246 -0.00006 0.00242 2.14522 A10 2.08605 -0.00003 -0.00001 0.00007 0.00006 2.08612 A11 2.15959 0.00011 -0.00006 0.00037 0.00033 2.15992 A12 2.03723 -0.00008 0.00001 -0.00043 -0.00042 2.03681 A13 2.10869 0.00000 0.00024 -0.00001 0.00023 2.10892 A14 2.08879 -0.00001 -0.00005 -0.00009 -0.00014 2.08865 A15 2.08570 0.00000 -0.00019 0.00010 -0.00009 2.08562 A16 2.08964 0.00000 -0.00020 0.00004 -0.00017 2.08947 A17 2.09645 0.00000 0.00026 -0.00009 0.00017 2.09662 A18 2.09709 0.00000 -0.00006 0.00005 0.00000 2.09709 A19 1.93830 0.00000 -0.00202 0.00019 -0.00184 1.93647 A20 1.98146 -0.00005 0.00271 -0.00032 0.00239 1.98385 A21 1.91270 0.00003 0.00078 0.00011 0.00091 1.91361 A22 1.89771 0.00002 -0.00130 -0.00022 -0.00151 1.89620 A23 1.85262 0.00003 0.00025 0.00025 0.00050 1.85312 A24 1.87560 -0.00003 -0.00055 0.00003 -0.00053 1.87507 A25 1.95149 0.00002 0.00056 -0.00036 0.00020 1.95168 A26 2.00450 -0.00020 -0.00270 0.00033 -0.00236 2.00214 A27 1.92760 0.00006 0.00137 -0.00006 0.00130 1.92890 A28 1.78364 0.00008 -0.00001 -0.00002 -0.00004 1.78359 A29 1.90832 0.00000 -0.00020 0.00035 0.00015 1.90847 A30 1.88146 0.00004 0.00094 -0.00021 0.00073 1.88219 A31 2.05579 -0.00002 -0.00075 0.00107 0.00035 2.05613 A32 1.69240 0.00007 0.00306 0.00044 0.00349 1.69590 A33 1.88088 -0.00014 -0.00197 -0.00064 -0.00260 1.87828 A34 1.91510 0.00008 0.00043 0.00069 0.00114 1.91624 D1 0.00050 -0.00001 -0.00057 -0.00003 -0.00060 -0.00010 D2 -3.13842 0.00000 -0.00019 -0.00011 -0.00030 -3.13872 D3 3.13961 0.00000 -0.00013 -0.00013 -0.00026 3.13935 D4 0.00068 0.00001 0.00025 -0.00021 0.00004 0.00072 D5 0.00236 0.00000 -0.00100 0.00013 -0.00087 0.00149 D6 3.14122 0.00000 -0.00078 -0.00010 -0.00089 3.14034 D7 -3.13675 -0.00001 -0.00144 0.00023 -0.00121 -3.13796 D8 0.00212 -0.00001 -0.00123 0.00000 -0.00122 0.00089 D9 -0.00141 0.00001 0.00220 -0.00021 0.00199 0.00058 D10 3.11944 0.00002 0.00360 -0.00018 0.00342 3.12286 D11 3.13751 0.00000 0.00182 -0.00013 0.00169 3.13920 D12 -0.02483 0.00001 0.00322 -0.00010 0.00312 -0.02170 D13 -0.00053 0.00000 -0.00225 0.00035 -0.00190 -0.00243 D14 -3.11407 0.00005 -0.00061 -0.00026 -0.00087 -3.11494 D15 -3.12033 -0.00001 -0.00366 0.00031 -0.00335 -3.12368 D16 0.04931 0.00004 -0.00201 -0.00030 -0.00232 0.04699 D17 0.59536 0.00003 0.01734 -0.00056 0.01678 0.61213 D18 2.74009 0.00002 0.01608 -0.00094 0.01514 2.75523 D19 -1.44594 -0.00003 0.01774 -0.00104 0.01671 -1.42923 D20 -2.56777 0.00003 0.01875 -0.00053 0.01823 -2.54954 D21 -0.42304 0.00003 0.01749 -0.00091 0.01659 -0.40644 D22 1.67412 -0.00002 0.01915 -0.00101 0.01816 1.69228 D23 0.00341 -0.00001 0.00071 -0.00026 0.00046 0.00387 D24 -3.13635 0.00002 0.00131 -0.00041 0.00090 -3.13545 D25 3.11889 -0.00005 -0.00080 0.00033 -0.00049 3.11840 D26 -0.02087 -0.00003 -0.00020 0.00017 -0.00005 -0.02092 D27 -2.24159 0.00001 -0.01234 0.00281 -0.00953 -2.25112 D28 -0.21955 -0.00001 -0.01377 0.00275 -0.01103 -0.23058 D29 1.91238 -0.00005 -0.01343 0.00266 -0.01077 1.90161 D30 0.92733 0.00005 -0.01074 0.00221 -0.00854 0.91879 D31 2.94937 0.00004 -0.01217 0.00214 -0.01003 2.93934 D32 -1.20188 -0.00001 -0.01183 0.00206 -0.00978 -1.21166 D33 -0.00433 0.00001 0.00093 0.00001 0.00094 -0.00339 D34 3.13999 0.00001 0.00071 0.00025 0.00096 3.14094 D35 3.13543 -0.00002 0.00033 0.00017 0.00050 3.13593 D36 -0.00344 -0.00001 0.00011 0.00040 0.00051 -0.00292 D37 0.81498 0.00000 -0.01600 0.00022 -0.01578 0.79920 D38 -1.16324 -0.00007 -0.01717 -0.00054 -0.01770 -1.18094 D39 2.98189 -0.00001 -0.01770 0.00007 -0.01762 2.96427 D40 1.00367 -0.00009 -0.01886 -0.00068 -0.01954 0.98412 D41 -1.30307 0.00002 -0.01834 0.00026 -0.01807 -1.32114 D42 3.00190 -0.00006 -0.01951 -0.00049 -0.01999 2.98190 D43 0.83592 -0.00004 0.01234 -0.00333 0.00900 0.84492 D44 2.95241 -0.00006 0.01157 -0.00361 0.00796 2.96036 D45 -1.32078 -0.00001 0.01171 -0.00331 0.00839 -1.31240 D46 -1.06828 0.00001 0.00135 0.00182 0.00315 -1.06512 D47 0.88196 -0.00009 0.00062 0.00150 0.00213 0.88410 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.042429 0.001800 NO RMS Displacement 0.009099 0.001200 NO Predicted change in Energy=-2.007655D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552913 -1.390451 0.119037 2 6 0 -0.290333 -1.758694 0.579463 3 6 0 0.799554 -0.871116 0.484821 4 6 0 0.601869 0.399334 -0.081569 5 6 0 -0.675708 0.760215 -0.545193 6 6 0 -1.747952 -0.124446 -0.445546 7 1 0 2.257370 -2.410055 0.855351 8 1 0 -2.386221 -2.086937 0.196346 9 1 0 -0.144508 -2.745847 1.015143 10 6 0 2.115103 -1.323477 1.019936 11 6 0 1.698777 1.413913 -0.263194 12 1 0 -0.830417 1.742965 -0.990214 13 1 0 -2.732195 0.166539 -0.807377 14 1 0 1.417143 2.405447 0.151682 15 8 0 2.903842 1.122740 0.443574 16 8 0 3.635237 -0.810564 -1.103104 17 16 0 3.538904 -0.435035 0.308661 18 1 0 1.953471 1.523998 -1.340013 19 1 0 2.143213 -1.170961 2.118661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393450 0.000000 3 C 2.436721 1.408760 0.000000 4 C 2.808319 2.426947 1.404963 0.000000 5 C 2.415792 2.785367 2.428697 1.406195 0.000000 6 C 1.399844 2.417864 2.812986 2.434848 1.393651 7 H 4.012482 2.644083 2.151942 3.392811 4.540383 8 H 1.088793 2.155752 3.422075 3.897109 3.403235 9 H 2.150281 1.088831 2.164973 3.413505 3.874182 10 C 3.777624 2.483858 1.490519 2.543868 3.818379 11 C 4.310922 3.838238 2.567000 1.505180 2.478916 12 H 3.401578 3.875202 3.415546 2.163890 1.089851 13 H 2.161751 3.404782 3.901251 3.420084 2.156463 14 H 4.819869 4.520900 3.350860 2.177973 2.751808 15 O 5.126804 4.303938 2.899170 2.469448 3.731255 16 O 5.361604 4.374937 3.250580 3.421799 4.621997 17 S 5.184147 4.060599 2.779431 3.078088 4.463255 18 H 4.787229 4.415327 3.224611 2.162262 2.850909 19 H 4.208090 2.938828 2.136530 3.111685 4.332652 6 7 8 9 10 6 C 0.000000 7 H 4.791550 0.000000 8 H 2.161199 4.701237 0.000000 9 H 3.402409 2.430496 2.475857 0.000000 10 C 4.302151 1.108143 4.639298 2.670019 0.000000 11 C 3.778855 4.023171 5.399475 4.726040 3.051730 12 H 2.150757 5.494371 4.300767 4.964006 4.703174 13 H 1.088268 5.856557 2.491046 4.301127 5.390317 14 H 4.095713 4.938642 5.886347 5.451618 3.891771 15 O 4.897468 3.614986 6.192569 4.958335 2.634061 16 O 5.466431 2.879658 6.290918 4.745394 2.661050 17 S 5.349406 2.417003 6.152113 4.405280 1.822759 18 H 4.149454 4.515390 5.850826 5.308469 3.701837 19 H 4.776141 1.773229 5.005005 2.988593 1.109616 11 12 13 14 15 11 C 0.000000 12 H 2.652104 0.000000 13 H 4.635255 2.476955 0.000000 14 H 1.111115 2.606594 4.811394 0.000000 15 O 1.427055 4.047853 5.851847 1.985148 0.000000 16 O 3.066533 5.145417 6.448750 4.103310 2.581631 17 S 2.670524 5.051903 6.397978 3.548922 1.687651 18 H 1.111992 2.814309 4.907327 1.813767 2.060436 19 H 3.542927 5.196012 5.841251 4.145706 2.940329 16 17 18 19 16 O 0.000000 17 S 1.464030 0.000000 18 H 2.886978 3.011567 0.000000 19 H 3.568724 2.401175 4.388762 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 2.957688 -0.860185 0.129096 2 6 0 1.718572 -1.443455 -0.127985 3 6 0 0.558924 -0.652240 -0.245467 4 6 0 0.662349 0.741433 -0.100893 5 6 0 1.917136 1.319795 0.160623 6 6 0 3.058810 0.528521 0.273439 7 1 0 -0.769943 -2.333855 -0.052762 8 1 0 3.845739 -1.483599 0.219604 9 1 0 1.646090 -2.524431 -0.236554 10 6 0 -0.727878 -1.342082 -0.545304 11 6 0 -0.512707 1.679266 -0.173541 12 1 0 1.999131 2.400100 0.278919 13 1 0 4.024509 0.987819 0.475429 14 1 0 -0.331193 2.514635 -0.883322 15 8 0 -1.708741 1.098165 -0.691528 16 8 0 -2.221753 -0.318757 1.404652 17 16 0 -2.201377 -0.386325 -0.057676 18 1 0 -0.743216 2.093887 0.832183 19 1 0 -0.802497 -1.534934 -1.635483 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1476499 0.7371825 0.6159053 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 343.1304917498 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:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000400 0.000625 0.000226 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079592814E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 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 0.000070756 -0.000058792 0.000046306 2 6 -0.000090197 0.000005207 -0.000024157 3 6 0.000055243 0.000053225 -0.000031467 4 6 0.000063670 -0.000146856 0.000113906 5 6 -0.000091080 0.000016631 -0.000026451 6 6 0.000029576 0.000073872 -0.000034636 7 1 0.000016975 0.000014221 -0.000022349 8 1 -0.000004549 0.000003347 -0.000005651 9 1 0.000017560 0.000002126 -0.000005530 10 6 -0.000094275 -0.000028825 0.000036067 11 6 0.000002676 0.000080029 -0.000094298 12 1 0.000005022 0.000001606 0.000008756 13 1 -0.000002308 -0.000006629 0.000007645 14 1 -0.000004493 -0.000009921 0.000017865 15 8 0.000058646 -0.000106247 0.000009103 16 8 -0.000012767 -0.000000066 0.000076636 17 16 -0.000016417 0.000122072 -0.000081253 18 1 0.000001100 -0.000031345 0.000021909 19 1 -0.000005136 0.000016343 -0.000012403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146856 RMS 0.000052067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111556 RMS 0.000023520 Search for a local minimum. Step number 16 out of a maximum of 111 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 11 12 13 14 15 16 DE= -3.51D-06 DEPred=-2.01D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 6.82D-02 DXNew= 1.2400D+00 2.0457D-01 Trust test= 1.75D+00 RLast= 6.82D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00293 0.01389 0.01611 0.01720 Eigenvalues --- 0.01971 0.02081 0.02117 0.02121 0.02130 Eigenvalues --- 0.02470 0.04292 0.05217 0.05972 0.06734 Eigenvalues --- 0.07115 0.10230 0.10958 0.11666 0.12057 Eigenvalues --- 0.13723 0.16001 0.16002 0.16012 0.16025 Eigenvalues --- 0.19550 0.21328 0.22001 0.22542 0.22756 Eigenvalues --- 0.23915 0.24699 0.31250 0.32286 0.32724 Eigenvalues --- 0.32810 0.33213 0.34347 0.34869 0.34930 Eigenvalues --- 0.34999 0.35034 0.37251 0.38490 0.41704 Eigenvalues --- 0.43127 0.45303 0.45869 0.46666 0.58828 Eigenvalues --- 0.91783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.01636060D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09556 0.01774 -0.21562 0.13377 -0.03145 Iteration 1 RMS(Cart)= 0.00226345 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 -0.00006 -0.00001 -0.00015 -0.00016 2.63308 R2 2.64532 0.00005 0.00002 0.00010 0.00012 2.64544 R3 2.05752 0.00000 0.00001 0.00000 0.00000 2.05752 R4 2.66217 0.00002 0.00010 0.00002 0.00012 2.66229 R5 2.05759 0.00000 0.00002 -0.00001 0.00000 2.05759 R6 2.65500 -0.00009 -0.00005 -0.00020 -0.00024 2.65475 R7 2.81667 -0.00006 -0.00013 -0.00001 -0.00014 2.81654 R8 2.65732 0.00006 0.00006 0.00010 0.00016 2.65749 R9 2.84438 0.00003 0.00010 0.00001 0.00011 2.84449 R10 2.63362 -0.00005 0.00001 -0.00014 -0.00012 2.63349 R11 2.05952 0.00000 0.00002 -0.00002 0.00000 2.05952 R12 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R13 2.09409 -0.00001 0.00004 0.00001 0.00005 2.09413 R14 3.44452 0.00003 0.00012 0.00009 0.00021 3.44472 R15 2.09687 -0.00001 0.00001 -0.00004 -0.00003 2.09684 R16 2.09970 0.00000 0.00002 -0.00004 -0.00001 2.09969 R17 2.69674 0.00001 0.00016 -0.00004 0.00012 2.69686 R18 2.10136 -0.00002 0.00001 -0.00010 -0.00010 2.10127 R19 3.18920 -0.00011 -0.00011 -0.00015 -0.00026 3.18894 R20 2.76662 -0.00007 0.00003 -0.00003 0.00000 2.76662 A1 2.09268 0.00000 -0.00001 0.00003 0.00002 2.09269 A2 2.09550 0.00001 0.00000 0.00004 0.00004 2.09554 A3 2.09500 -0.00001 0.00001 -0.00007 -0.00006 2.09495 A4 2.10865 0.00000 0.00004 0.00001 0.00005 2.10870 A5 2.08651 0.00002 -0.00004 0.00011 0.00008 2.08658 A6 2.08803 -0.00002 0.00000 -0.00012 -0.00012 2.08790 A7 2.08053 0.00000 -0.00004 -0.00004 -0.00009 2.08045 A8 2.05726 0.00001 -0.00021 -0.00003 -0.00024 2.05702 A9 2.14522 -0.00001 0.00025 0.00007 0.00032 2.14555 A10 2.08612 0.00001 0.00000 0.00010 0.00010 2.08622 A11 2.15992 0.00003 0.00008 -0.00003 0.00005 2.15996 A12 2.03681 -0.00004 -0.00009 -0.00008 -0.00017 2.03664 A13 2.10892 -0.00002 0.00003 -0.00008 -0.00004 2.10887 A14 2.08865 0.00000 -0.00002 -0.00001 -0.00003 2.08862 A15 2.08562 0.00001 -0.00001 0.00009 0.00008 2.08569 A16 2.08947 -0.00001 -0.00002 -0.00001 -0.00004 2.08943 A17 2.09662 -0.00001 0.00002 -0.00006 -0.00004 2.09658 A18 2.09709 0.00001 0.00000 0.00007 0.00008 2.09717 A19 1.93647 0.00001 -0.00019 0.00001 -0.00019 1.93628 A20 1.98385 0.00000 0.00019 0.00028 0.00047 1.98432 A21 1.91361 0.00000 0.00015 -0.00018 -0.00003 1.91358 A22 1.89620 -0.00002 -0.00014 -0.00030 -0.00045 1.89575 A23 1.85312 0.00001 0.00011 0.00015 0.00027 1.85339 A24 1.87507 0.00000 -0.00012 0.00003 -0.00009 1.87499 A25 1.95168 0.00000 0.00003 0.00013 0.00016 1.95184 A26 2.00214 -0.00002 -0.00038 -0.00034 -0.00072 2.00143 A27 1.92890 -0.00001 0.00019 -0.00019 0.00000 1.92890 A28 1.78359 0.00000 -0.00005 0.00003 -0.00002 1.78357 A29 1.90847 0.00002 0.00007 0.00024 0.00031 1.90878 A30 1.88219 0.00000 0.00014 0.00018 0.00031 1.88250 A31 2.05613 -0.00001 -0.00006 -0.00050 -0.00056 2.05557 A32 1.69590 0.00002 0.00038 0.00015 0.00053 1.69642 A33 1.87828 -0.00003 -0.00030 -0.00018 -0.00048 1.87780 A34 1.91624 0.00002 0.00017 -0.00019 -0.00003 1.91621 D1 -0.00010 0.00000 -0.00017 0.00003 -0.00015 -0.00024 D2 -3.13872 0.00000 -0.00003 -0.00006 -0.00009 -3.13882 D3 3.13935 0.00000 -0.00012 0.00002 -0.00010 3.13925 D4 0.00072 0.00000 0.00002 -0.00006 -0.00004 0.00068 D5 0.00149 0.00000 -0.00007 0.00017 0.00010 0.00158 D6 3.14034 0.00000 -0.00007 0.00022 0.00015 3.14049 D7 -3.13796 0.00000 -0.00012 0.00017 0.00005 -3.13791 D8 0.00089 0.00000 -0.00013 0.00023 0.00010 0.00099 D9 0.00058 -0.00001 0.00025 -0.00025 0.00000 0.00058 D10 3.12286 -0.00001 0.00036 -0.00054 -0.00019 3.12267 D11 3.13920 -0.00001 0.00011 -0.00017 -0.00005 3.13915 D12 -0.02170 -0.00001 0.00022 -0.00046 -0.00024 -0.02194 D13 -0.00243 0.00001 -0.00009 0.00028 0.00019 -0.00223 D14 -3.11494 0.00002 0.00028 0.00065 0.00094 -3.11401 D15 -3.12368 0.00001 -0.00019 0.00059 0.00040 -3.12329 D16 0.04699 0.00002 0.00018 0.00096 0.00114 0.04813 D17 0.61213 0.00002 0.00166 0.00173 0.00338 0.61551 D18 2.75523 0.00000 0.00146 0.00154 0.00300 2.75823 D19 -1.42923 0.00000 0.00154 0.00164 0.00318 -1.42605 D20 -2.54954 0.00002 0.00176 0.00142 0.00318 -2.54636 D21 -0.40644 0.00000 0.00156 0.00123 0.00280 -0.40365 D22 1.69228 -0.00001 0.00165 0.00134 0.00299 1.69526 D23 0.00387 -0.00001 -0.00015 -0.00009 -0.00025 0.00362 D24 -3.13545 0.00000 0.00012 -0.00040 -0.00028 -3.13573 D25 3.11840 -0.00001 -0.00050 -0.00044 -0.00093 3.11746 D26 -0.02092 -0.00001 -0.00022 -0.00075 -0.00097 -0.02188 D27 -2.25112 0.00000 -0.00134 -0.00283 -0.00417 -2.25530 D28 -0.23058 -0.00001 -0.00164 -0.00293 -0.00457 -0.23515 D29 1.90161 -0.00002 -0.00159 -0.00309 -0.00468 1.89693 D30 0.91879 0.00001 -0.00098 -0.00247 -0.00346 0.91534 D31 2.93934 0.00000 -0.00128 -0.00257 -0.00385 2.93549 D32 -1.21166 -0.00001 -0.00123 -0.00273 -0.00396 -1.21562 D33 -0.00339 0.00000 0.00023 -0.00013 0.00010 -0.00329 D34 3.14094 0.00000 0.00024 -0.00019 0.00005 3.14099 D35 3.13593 0.00000 -0.00004 0.00017 0.00014 3.13606 D36 -0.00292 0.00000 -0.00003 0.00012 0.00008 -0.00284 D37 0.79920 0.00001 -0.00160 -0.00129 -0.00289 0.79631 D38 -1.18094 -0.00001 -0.00185 -0.00109 -0.00294 -1.18388 D39 2.96427 0.00001 -0.00183 -0.00132 -0.00314 2.96112 D40 0.98412 -0.00001 -0.00207 -0.00112 -0.00319 0.98093 D41 -1.32114 0.00002 -0.00183 -0.00127 -0.00310 -1.32424 D42 2.98190 0.00000 -0.00207 -0.00107 -0.00315 2.97876 D43 0.84492 -0.00001 0.00125 0.00250 0.00375 0.84867 D44 2.96036 -0.00002 0.00105 0.00249 0.00355 2.96391 D45 -1.31240 0.00001 0.00117 0.00284 0.00401 -1.30839 D46 -1.06512 0.00001 0.00018 -0.00046 -0.00027 -1.06540 D47 0.88410 -0.00001 0.00006 -0.00064 -0.00058 0.88351 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.009547 0.001800 NO RMS Displacement 0.002263 0.001200 NO Predicted change in Energy=-1.803890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553225 -1.390176 0.119663 2 6 0 -0.290549 -1.758622 0.579408 3 6 0 0.799493 -0.871171 0.484408 4 6 0 0.601663 0.399261 -0.081652 5 6 0 -0.676188 0.760561 -0.544456 6 6 0 -1.748447 -0.123943 -0.444505 7 1 0 2.258072 -2.410022 0.851248 8 1 0 -2.386589 -2.086576 0.197161 9 1 0 -0.144549 -2.745861 1.014836 10 6 0 2.114942 -1.324037 1.019140 11 6 0 1.698798 1.413417 -0.264766 12 1 0 -0.830944 1.743518 -0.988998 13 1 0 -2.732874 0.167216 -0.805679 14 1 0 1.416637 2.406242 0.146630 15 8 0 2.902308 1.123890 0.445451 16 8 0 3.638960 -0.808246 -1.099954 17 16 0 3.539209 -0.433082 0.311671 18 1 0 1.955404 1.519860 -1.341445 19 1 0 2.142116 -1.174660 2.118304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393366 0.000000 3 C 2.436736 1.408824 0.000000 4 C 2.808230 2.426829 1.404834 0.000000 5 C 2.415765 2.785332 2.428733 1.406282 0.000000 6 C 1.399908 2.417858 2.813046 2.434836 1.393585 7 H 4.012640 2.644558 2.151763 3.392058 4.539875 8 H 1.088795 2.155702 3.422110 3.897021 3.403183 9 H 2.150252 1.088832 2.164955 3.413343 3.874149 10 C 3.777417 2.483670 1.490447 2.543916 3.818480 11 C 4.310866 3.838224 2.566974 1.505240 2.478912 12 H 3.401596 3.875166 3.415531 2.163947 1.089849 13 H 2.161782 3.404742 3.901306 3.420117 2.156445 14 H 4.820124 4.521932 3.352074 2.178134 2.750596 15 O 5.126250 4.303621 2.898899 2.468985 3.730624 16 O 5.365156 4.377729 3.252190 3.423475 4.624958 17 S 5.185150 4.061500 2.779893 3.078420 4.464001 18 H 4.786817 4.413890 3.222871 2.162275 2.852543 19 H 4.206727 2.937188 2.136436 3.112881 4.333383 6 7 8 9 10 6 C 0.000000 7 H 4.791380 0.000000 8 H 2.161223 4.701630 0.000000 9 H 3.402443 2.431488 2.475883 0.000000 10 C 4.302122 1.108168 4.639062 2.669625 0.000000 11 C 3.778794 4.022059 5.399418 4.725981 3.052088 12 H 2.150744 5.493671 4.300770 4.963972 4.703271 13 H 1.088263 5.856372 2.491019 4.301130 5.390280 14 H 4.095001 4.939726 5.886637 5.453003 3.894083 15 O 4.896798 3.615002 6.192024 4.958075 2.634655 16 O 5.470105 2.877452 6.294750 4.747803 2.660682 17 S 5.350390 2.416764 6.153230 4.406071 1.822868 18 H 4.150314 4.510375 5.850349 5.306433 3.699400 19 H 4.775822 1.773413 5.003154 2.985825 1.109601 11 12 13 14 15 11 C 0.000000 12 H 2.651994 0.000000 13 H 4.635226 2.477029 0.000000 14 H 1.111109 2.603934 4.810257 0.000000 15 O 1.427119 4.047067 5.851139 1.985180 0.000000 16 O 3.065543 5.148190 6.452782 4.101905 2.581488 17 S 2.670009 5.052481 6.399051 3.548847 1.687513 18 H 1.111942 2.817441 4.908833 1.813921 2.060683 19 H 3.545941 5.197132 5.840876 4.151708 2.942730 16 17 18 19 16 O 0.000000 17 S 1.464030 0.000000 18 H 2.883185 3.009188 0.000000 19 H 3.568191 2.401193 4.389210 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 2.958257 -0.860123 0.128818 2 6 0 1.719059 -1.443549 -0.127053 3 6 0 0.559184 -0.652480 -0.244030 4 6 0 0.662672 0.741130 -0.100162 5 6 0 1.917698 1.319828 0.159933 6 6 0 3.059459 0.528730 0.272298 7 1 0 -0.770150 -2.332996 -0.046993 8 1 0 3.846425 -1.483415 0.219030 9 1 0 1.646473 -2.524578 -0.235046 10 6 0 -0.727493 -1.342858 -0.542818 11 6 0 -0.512622 1.678888 -0.171167 12 1 0 1.999654 2.400224 0.277405 13 1 0 4.025324 0.988135 0.473213 14 1 0 -0.330852 2.516417 -0.878324 15 8 0 -1.707454 1.098181 -0.692536 16 8 0 -2.225145 -0.317906 1.402881 17 16 0 -2.201731 -0.385903 -0.059381 18 1 0 -0.744474 2.090111 0.835587 19 1 0 -0.801207 -1.539042 -1.632447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488893 0.7369286 0.6156288 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 343.1240356029 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:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000111 0.000131 0.000037 Ang= 0.02 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) = -0.780081881512E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9977 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 0.000034529 -0.000041077 0.000031854 2 6 -0.000066837 -0.000012563 -0.000009857 3 6 0.000017828 0.000032767 -0.000013150 4 6 0.000033459 -0.000042325 0.000010017 5 6 -0.000057920 0.000007228 -0.000009627 6 6 0.000018995 0.000054417 -0.000020968 7 1 0.000010490 0.000005279 -0.000004685 8 1 -0.000005783 0.000003011 -0.000006071 9 1 0.000011386 -0.000001624 -0.000003601 10 6 -0.000012032 -0.000014004 0.000027391 11 6 -0.000005923 0.000035912 0.000000333 12 1 0.000006070 -0.000001820 0.000005123 13 1 -0.000003706 -0.000006421 0.000005917 14 1 0.000000573 -0.000014850 0.000000501 15 8 0.000031498 -0.000058897 -0.000022742 16 8 -0.000003868 0.000009122 0.000033612 17 16 -0.000002704 0.000054736 -0.000024045 18 1 -0.000000041 -0.000014011 0.000008628 19 1 -0.000006014 0.000005121 -0.000008628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066837 RMS 0.000024361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061137 RMS 0.000011784 Search for a local minimum. Step number 17 out of a maximum of 111 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 11 12 13 14 15 16 17 DE= -2.29D-07 DEPred=-1.80D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.63D-02 DXMaxT set to 7.37D-01 ITU= 0 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00278 0.01124 0.01612 0.01785 Eigenvalues --- 0.01983 0.02078 0.02118 0.02122 0.02134 Eigenvalues --- 0.02492 0.04343 0.05181 0.06000 0.06561 Eigenvalues --- 0.07000 0.10131 0.10947 0.11465 0.12020 Eigenvalues --- 0.12730 0.15900 0.16001 0.16003 0.16036 Eigenvalues --- 0.19646 0.21363 0.22000 0.22210 0.22678 Eigenvalues --- 0.23307 0.24603 0.29396 0.32257 0.32699 Eigenvalues --- 0.32837 0.33215 0.34188 0.34876 0.34930 Eigenvalues --- 0.34998 0.35041 0.37323 0.38282 0.41660 Eigenvalues --- 0.43022 0.44005 0.45861 0.46216 0.59520 Eigenvalues --- 0.90866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.90962745D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31957 -0.26832 -0.15700 0.12154 -0.01580 Iteration 1 RMS(Cart)= 0.00035300 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00003 -0.00009 -0.00003 -0.00012 2.63296 R2 2.64544 0.00004 0.00002 0.00011 0.00012 2.64556 R3 2.05752 0.00000 -0.00001 0.00001 0.00001 2.05753 R4 2.66229 0.00004 0.00001 0.00011 0.00012 2.66241 R5 2.05759 0.00000 -0.00001 0.00001 0.00001 2.05760 R6 2.65475 -0.00002 -0.00010 -0.00001 -0.00012 2.65464 R7 2.81654 0.00001 -0.00007 0.00001 -0.00006 2.81647 R8 2.65749 0.00003 0.00003 0.00011 0.00015 2.65763 R9 2.84449 0.00000 0.00002 0.00004 0.00006 2.84455 R10 2.63349 -0.00002 -0.00008 -0.00002 -0.00010 2.63340 R11 2.05952 0.00000 -0.00001 -0.00001 -0.00002 2.05950 R12 2.05652 0.00000 -0.00001 0.00001 0.00000 2.05652 R13 2.09413 0.00000 0.00000 -0.00002 -0.00002 2.09411 R14 3.44472 0.00002 0.00010 0.00010 0.00020 3.44492 R15 2.09684 -0.00001 -0.00001 -0.00004 -0.00005 2.09679 R16 2.09969 -0.00001 0.00000 -0.00004 -0.00004 2.09965 R17 2.69686 0.00000 0.00006 0.00002 0.00008 2.69695 R18 2.10127 -0.00001 -0.00005 -0.00001 -0.00005 2.10121 R19 3.18894 -0.00006 -0.00011 -0.00026 -0.00038 3.18856 R20 2.76662 -0.00004 -0.00003 -0.00004 -0.00006 2.76655 A1 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A2 2.09554 0.00001 0.00001 0.00006 0.00007 2.09562 A3 2.09495 -0.00001 -0.00002 -0.00006 -0.00008 2.09486 A4 2.10870 0.00000 0.00001 0.00000 0.00000 2.10870 A5 2.08658 0.00001 0.00004 0.00007 0.00011 2.08669 A6 2.08790 -0.00001 -0.00005 -0.00006 -0.00011 2.08779 A7 2.08045 0.00000 -0.00002 0.00000 -0.00002 2.08043 A8 2.05702 0.00001 -0.00002 0.00002 0.00000 2.05702 A9 2.14555 -0.00001 0.00004 -0.00003 0.00001 2.14556 A10 2.08622 0.00001 0.00003 0.00000 0.00003 2.08625 A11 2.15996 0.00000 0.00006 0.00004 0.00011 2.16008 A12 2.03664 -0.00001 -0.00010 -0.00004 -0.00015 2.03649 A13 2.10887 -0.00001 -0.00002 -0.00001 -0.00003 2.10884 A14 2.08862 0.00000 -0.00001 -0.00004 -0.00005 2.08857 A15 2.08569 0.00001 0.00003 0.00005 0.00008 2.08577 A16 2.08943 0.00000 -0.00001 0.00001 0.00000 2.08944 A17 2.09658 -0.00001 -0.00002 -0.00007 -0.00009 2.09650 A18 2.09717 0.00001 0.00002 0.00006 0.00008 2.09725 A19 1.93628 0.00001 0.00001 0.00005 0.00006 1.93634 A20 1.98432 0.00000 0.00000 -0.00001 0.00000 1.98432 A21 1.91358 -0.00001 0.00001 -0.00003 -0.00001 1.91356 A22 1.89575 -0.00001 -0.00011 -0.00010 -0.00021 1.89554 A23 1.85339 0.00000 0.00011 0.00004 0.00015 1.85354 A24 1.87499 0.00000 -0.00003 0.00005 0.00002 1.87501 A25 1.95184 0.00000 0.00000 -0.00004 -0.00004 1.95179 A26 2.00143 0.00000 -0.00013 0.00016 0.00004 2.00147 A27 1.92890 -0.00001 -0.00002 -0.00002 -0.00004 1.92885 A28 1.78357 0.00000 0.00002 -0.00004 -0.00003 1.78354 A29 1.90878 0.00001 0.00014 0.00007 0.00021 1.90899 A30 1.88250 0.00000 0.00001 -0.00014 -0.00013 1.88238 A31 2.05557 0.00001 -0.00002 0.00034 0.00032 2.05589 A32 1.69642 0.00000 0.00011 0.00014 0.00026 1.69669 A33 1.87780 -0.00001 -0.00014 -0.00005 -0.00019 1.87760 A34 1.91621 0.00000 0.00007 0.00010 0.00017 1.91638 D1 -0.00024 0.00000 -0.00002 -0.00003 -0.00004 -0.00029 D2 -3.13882 0.00000 -0.00003 0.00004 0.00001 -3.13880 D3 3.13925 0.00000 0.00001 -0.00005 -0.00004 3.13921 D4 0.00068 0.00000 0.00000 0.00002 0.00002 0.00069 D5 0.00158 0.00000 0.00008 0.00006 0.00014 0.00172 D6 3.14049 0.00000 0.00007 0.00007 0.00015 3.14064 D7 -3.13791 0.00000 0.00006 0.00008 0.00014 -3.13778 D8 0.00099 0.00000 0.00005 0.00010 0.00015 0.00114 D9 0.00058 -0.00001 -0.00009 -0.00011 -0.00020 0.00038 D10 3.12267 -0.00001 -0.00011 -0.00023 -0.00034 3.12233 D11 3.13915 0.00000 -0.00008 -0.00018 -0.00025 3.13889 D12 -0.02194 -0.00001 -0.00010 -0.00029 -0.00040 -0.02234 D13 -0.00223 0.00001 0.00013 0.00021 0.00034 -0.00189 D14 -3.11401 0.00001 0.00039 -0.00005 0.00034 -3.11366 D15 -3.12329 0.00001 0.00016 0.00033 0.00049 -3.12279 D16 0.04813 0.00001 0.00042 0.00008 0.00049 0.04862 D17 0.61551 0.00001 0.00031 -0.00011 0.00020 0.61571 D18 2.75823 0.00000 0.00018 -0.00021 -0.00004 2.75819 D19 -1.42605 0.00000 0.00016 -0.00018 -0.00002 -1.42607 D20 -2.54636 0.00000 0.00028 -0.00023 0.00005 -2.54631 D21 -0.40365 0.00000 0.00015 -0.00034 -0.00019 -0.40383 D22 1.69526 0.00000 0.00013 -0.00030 -0.00017 1.69509 D23 0.00362 0.00000 -0.00007 -0.00018 -0.00026 0.00337 D24 -3.13573 0.00000 -0.00014 -0.00007 -0.00021 -3.13593 D25 3.11746 0.00000 -0.00031 0.00006 -0.00025 3.11721 D26 -0.02188 0.00000 -0.00038 0.00017 -0.00020 -0.02209 D27 -2.25530 0.00000 -0.00059 0.00064 0.00005 -2.25524 D28 -0.23515 0.00000 -0.00065 0.00066 0.00001 -0.23513 D29 1.89693 0.00000 -0.00075 0.00059 -0.00016 1.89678 D30 0.91534 0.00000 -0.00034 0.00039 0.00005 0.91539 D31 2.93549 0.00000 -0.00040 0.00041 0.00001 2.93550 D32 -1.21562 -0.00001 -0.00050 0.00034 -0.00016 -1.21578 D33 -0.00329 0.00000 -0.00003 0.00005 0.00001 -0.00328 D34 3.14099 0.00000 -0.00003 0.00003 0.00000 3.14099 D35 3.13606 0.00000 0.00003 -0.00007 -0.00003 3.13603 D36 -0.00284 0.00000 0.00004 -0.00008 -0.00005 -0.00289 D37 0.79631 0.00000 -0.00034 0.00001 -0.00033 0.79598 D38 -1.18388 0.00000 -0.00042 -0.00014 -0.00056 -1.18444 D39 2.96112 0.00000 -0.00040 -0.00001 -0.00041 2.96071 D40 0.98093 0.00000 -0.00048 -0.00016 -0.00065 0.98029 D41 -1.32424 0.00000 -0.00034 0.00001 -0.00033 -1.32457 D42 2.97876 0.00000 -0.00042 -0.00014 -0.00056 2.97820 D43 0.84867 -0.00001 0.00035 -0.00099 -0.00064 0.84803 D44 2.96391 0.00000 0.00029 -0.00098 -0.00069 2.96322 D45 -1.30839 0.00000 0.00046 -0.00097 -0.00051 -1.30890 D46 -1.06540 0.00001 0.00009 0.00066 0.00074 -1.06465 D47 0.88351 0.00000 0.00000 0.00069 0.00069 0.88421 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001289 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-5.547317D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1082 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6875 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9025 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0658 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0316 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8194 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5523 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.628 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2008 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8583 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9308 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5317 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7568 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6909 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8296 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6689 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5014 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7156 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1254 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1587 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9407 -DE/DX = 0.0 ! ! A20 A(3,10,17) 113.6934 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.6399 -DE/DX = 0.0 ! ! A22 A(7,10,17) 108.6185 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1911 -DE/DX = 0.0 ! ! A24 A(17,10,19) 107.429 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8321 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.6734 -DE/DX = 0.0 ! ! A27 A(4,11,18) 110.5176 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.1911 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3648 -DE/DX = 0.0 ! ! A30 A(15,11,18) 107.8594 -DE/DX = 0.0 ! ! A31 A(11,15,17) 117.7757 -DE/DX = 0.0 ! ! A32 A(10,17,15) 97.1979 -DE/DX = 0.0 ! ! A33 A(10,17,16) 107.59 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.7907 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.014 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8409 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0389 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0907 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9368 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7892 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.057 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0332 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.916 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.86 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.2573 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.128 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.4194 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.9512 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.7575 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2664 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 158.0347 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -81.7066 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.8956 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -23.1273 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 97.1314 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.2076 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6639 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.6176 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2539 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.219 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -13.4728 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 108.6862 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.445 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 168.1911 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -69.6498 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1885 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9654 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6832 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1629 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 45.6251 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) -67.8314 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) 169.6599 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) 56.2034 -DE/DX = 0.0 ! ! D41 D(19,10,17,15) -75.8734 -DE/DX = 0.0 ! ! D42 D(19,10,17,16) 170.6702 -DE/DX = 0.0 ! ! D43 D(4,11,15,17) 48.6253 -DE/DX = 0.0 ! ! D44 D(14,11,15,17) 169.8196 -DE/DX = 0.0 ! ! D45 D(18,11,15,17) -74.9652 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) -61.0427 -DE/DX = 0.0 ! ! D47 D(11,15,17,16) 50.6217 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553225 -1.390176 0.119663 2 6 0 -0.290549 -1.758622 0.579408 3 6 0 0.799493 -0.871171 0.484408 4 6 0 0.601663 0.399261 -0.081652 5 6 0 -0.676188 0.760561 -0.544456 6 6 0 -1.748447 -0.123943 -0.444505 7 1 0 2.258072 -2.410022 0.851248 8 1 0 -2.386589 -2.086576 0.197161 9 1 0 -0.144549 -2.745861 1.014836 10 6 0 2.114942 -1.324037 1.019140 11 6 0 1.698798 1.413417 -0.264766 12 1 0 -0.830944 1.743518 -0.988998 13 1 0 -2.732874 0.167216 -0.805679 14 1 0 1.416637 2.406242 0.146630 15 8 0 2.902308 1.123890 0.445451 16 8 0 3.638960 -0.808246 -1.099954 17 16 0 3.539209 -0.433082 0.311671 18 1 0 1.955404 1.519860 -1.341445 19 1 0 2.142116 -1.174660 2.118304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393366 0.000000 3 C 2.436736 1.408824 0.000000 4 C 2.808230 2.426829 1.404834 0.000000 5 C 2.415765 2.785332 2.428733 1.406282 0.000000 6 C 1.399908 2.417858 2.813046 2.434836 1.393585 7 H 4.012640 2.644558 2.151763 3.392058 4.539875 8 H 1.088795 2.155702 3.422110 3.897021 3.403183 9 H 2.150252 1.088832 2.164955 3.413343 3.874149 10 C 3.777417 2.483670 1.490447 2.543916 3.818480 11 C 4.310866 3.838224 2.566974 1.505240 2.478912 12 H 3.401596 3.875166 3.415531 2.163947 1.089849 13 H 2.161782 3.404742 3.901306 3.420117 2.156445 14 H 4.820124 4.521932 3.352074 2.178134 2.750596 15 O 5.126250 4.303621 2.898899 2.468985 3.730624 16 O 5.365156 4.377729 3.252190 3.423475 4.624958 17 S 5.185150 4.061500 2.779893 3.078420 4.464001 18 H 4.786817 4.413890 3.222871 2.162275 2.852543 19 H 4.206727 2.937188 2.136436 3.112881 4.333383 6 7 8 9 10 6 C 0.000000 7 H 4.791380 0.000000 8 H 2.161223 4.701630 0.000000 9 H 3.402443 2.431488 2.475883 0.000000 10 C 4.302122 1.108168 4.639062 2.669625 0.000000 11 C 3.778794 4.022059 5.399418 4.725981 3.052088 12 H 2.150744 5.493671 4.300770 4.963972 4.703271 13 H 1.088263 5.856372 2.491019 4.301130 5.390280 14 H 4.095001 4.939726 5.886637 5.453003 3.894083 15 O 4.896798 3.615002 6.192024 4.958075 2.634655 16 O 5.470105 2.877452 6.294750 4.747803 2.660682 17 S 5.350390 2.416764 6.153230 4.406071 1.822868 18 H 4.150314 4.510375 5.850349 5.306433 3.699400 19 H 4.775822 1.773413 5.003154 2.985825 1.109601 11 12 13 14 15 11 C 0.000000 12 H 2.651994 0.000000 13 H 4.635226 2.477029 0.000000 14 H 1.111109 2.603934 4.810257 0.000000 15 O 1.427119 4.047067 5.851139 1.985180 0.000000 16 O 3.065543 5.148190 6.452782 4.101905 2.581488 17 S 2.670009 5.052481 6.399051 3.548847 1.687513 18 H 1.111942 2.817441 4.908833 1.813921 2.060683 19 H 3.545941 5.197132 5.840876 4.151708 2.942730 16 17 18 19 16 O 0.000000 17 S 1.464030 0.000000 18 H 2.883185 3.009188 0.000000 19 H 3.568191 2.401193 4.389210 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 2.958257 -0.860123 0.128818 2 6 0 1.719059 -1.443549 -0.127053 3 6 0 0.559184 -0.652480 -0.244030 4 6 0 0.662672 0.741130 -0.100162 5 6 0 1.917698 1.319828 0.159933 6 6 0 3.059459 0.528730 0.272298 7 1 0 -0.770150 -2.332996 -0.046993 8 1 0 3.846425 -1.483415 0.219030 9 1 0 1.646473 -2.524578 -0.235046 10 6 0 -0.727493 -1.342858 -0.542818 11 6 0 -0.512622 1.678888 -0.171167 12 1 0 1.999654 2.400224 0.277405 13 1 0 4.025324 0.988135 0.473213 14 1 0 -0.330852 2.516417 -0.878324 15 8 0 -1.707454 1.098181 -0.692536 16 8 0 -2.225145 -0.317906 1.402881 17 16 0 -2.201731 -0.385903 -0.059381 18 1 0 -0.744474 2.090111 0.835587 19 1 0 -0.801207 -1.539042 -1.632447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488893 0.7369286 0.6156288 ********************************************************************** 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 -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81015 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119035 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201284 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896932 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092756 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142169 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158011 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807100 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606975 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019475 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852356 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 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844766 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572238 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691586 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784118 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852889 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.805150 Mulliken charges: 1 1 C -0.119035 2 C -0.201284 3 C 0.103068 4 C -0.092756 5 C -0.142169 6 C -0.158011 7 H 0.192900 8 H 0.145595 9 H 0.152065 10 C -0.606975 11 C -0.019475 12 H 0.147644 13 H 0.149182 14 H 0.155234 15 O -0.572238 16 O -0.691586 17 S 1.215882 18 H 0.147111 19 H 0.194850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026560 2 C -0.049219 3 C 0.103068 4 C -0.092756 5 C 0.005475 6 C -0.008829 10 C -0.219225 11 C 0.282870 15 O -0.572238 16 O -0.691586 17 S 1.215882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4420 Y= -0.9273 Z= -2.6643 Tot= 3.1682 N-N= 3.431240356029D+02 E-N=-6.145791286425D+02 KE=-3.440771067609D+01 1|1| IMPERIAL COLLEGE-CHWS-133|FOpt|RPM6|ZDO|C8H8O2S1|ST3515|24-Jan-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.5532247237,-1.3901760927,0.1196631143|C,-0.290 5489217,-1.7586221379,0.5794078098|C,0.7994926684,-0.8711710771,0.4844 084756|C,0.6016633705,0.3992606774,-0.0816520912|C,-0.6761879125,0.760 5613099,-0.5444558428|C,-1.7484474862,-0.1239434801,-0.4445046843|H,2. 2580715481,-2.4100218225,0.8512484756|H,-2.3865891853,-2.0865756807,0. 1971610153|H,-0.1445486551,-2.7458610301,1.0148359856|C,2.1149419598,- 1.3240370246,1.0191397457|C,1.6987980317,1.4134165551,-0.2647660105|H, -0.830944027,1.7435181963,-0.9889978403|H,-2.7328739127,0.1672156113,- 0.8056792192|H,1.416636512,2.4062419658,0.1466298701|O,2.902307813,1.1 238897183,0.4454506332|O,3.638960275,-0.8082459265,-1.0999541528|S,3.5 392089256,-0.4330821582,0.3116706667|H,1.9554036918,1.519859872,-1.341 4448727|H,2.1421161283,-1.1746602157,2.1183039219||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.0780082|RMSD=3.402e-009|RMSF=2.436e-005|Dipole=- 0.5963731,-0.0791259,1.0916872|PG=C01 [X(C8H8O2S1)]||@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:10:10 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5532247237,-1.3901760927,0.1196631143 C,0,-0.2905489217,-1.7586221379,0.5794078098 C,0,0.7994926684,-0.8711710771,0.4844084756 C,0,0.6016633705,0.3992606774,-0.0816520912 C,0,-0.6761879125,0.7605613099,-0.5444558428 C,0,-1.7484474862,-0.1239434801,-0.4445046843 H,0,2.2580715481,-2.4100218225,0.8512484756 H,0,-2.3865891853,-2.0865756807,0.1971610153 H,0,-0.1445486551,-2.7458610301,1.0148359856 C,0,2.1149419598,-1.3240370246,1.0191397457 C,0,1.6987980317,1.4134165551,-0.2647660105 H,0,-0.830944027,1.7435181963,-0.9889978403 H,0,-2.7328739127,0.1672156113,-0.8056792192 H,0,1.416636512,2.4062419658,0.1466298701 O,0,2.902307813,1.1238897183,0.4454506332 O,0,3.638960275,-0.8082459265,-1.0999541528 S,0,3.5392089256,-0.4330821582,0.3116706667 H,0,1.9554036918,1.519859872,-1.3414448727 H,0,2.1421161283,-1.1746602157,2.1183039219 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1082 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1096 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1111 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1119 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.6875 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9025 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0658 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0316 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8194 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5523 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.628 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2008 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8583 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9308 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5317 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7568 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6909 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8296 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6689 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5014 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7156 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1254 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1587 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.9407 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 113.6934 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.6399 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 108.6185 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.1911 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 107.429 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.8321 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 114.6734 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 110.5176 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 102.1911 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.3648 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 107.8594 calculate D2E/DX2 analytically ! ! A31 A(11,15,17) 117.7757 calculate D2E/DX2 analytically ! ! A32 A(10,17,15) 97.1979 calculate D2E/DX2 analytically ! ! A33 A(10,17,16) 107.59 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 109.7907 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.014 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8409 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.8658 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0389 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0907 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9368 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7892 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.057 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0332 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.916 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.86 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.2573 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.128 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.4194 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.9512 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.7575 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 35.2664 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 158.0347 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -81.7066 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -145.8956 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -23.1273 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 97.1314 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.2076 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.6639 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.6176 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.2539 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -129.219 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -13.4728 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 108.6862 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 52.445 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 168.1911 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -69.6498 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1885 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9654 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.6832 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1629 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) 45.6251 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,16) -67.8314 calculate D2E/DX2 analytically ! ! D39 D(7,10,17,15) 169.6599 calculate D2E/DX2 analytically ! ! D40 D(7,10,17,16) 56.2034 calculate D2E/DX2 analytically ! ! D41 D(19,10,17,15) -75.8734 calculate D2E/DX2 analytically ! ! D42 D(19,10,17,16) 170.6702 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,17) 48.6253 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,17) 169.8196 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,17) -74.9652 calculate D2E/DX2 analytically ! ! D46 D(11,15,17,10) -61.0427 calculate D2E/DX2 analytically ! ! D47 D(11,15,17,16) 50.6217 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 -1.553225 -1.390176 0.119663 2 6 0 -0.290549 -1.758622 0.579408 3 6 0 0.799493 -0.871171 0.484408 4 6 0 0.601663 0.399261 -0.081652 5 6 0 -0.676188 0.760561 -0.544456 6 6 0 -1.748447 -0.123943 -0.444505 7 1 0 2.258072 -2.410022 0.851248 8 1 0 -2.386589 -2.086576 0.197161 9 1 0 -0.144549 -2.745861 1.014836 10 6 0 2.114942 -1.324037 1.019140 11 6 0 1.698798 1.413417 -0.264766 12 1 0 -0.830944 1.743518 -0.988998 13 1 0 -2.732874 0.167216 -0.805679 14 1 0 1.416637 2.406242 0.146630 15 8 0 2.902308 1.123890 0.445451 16 8 0 3.638960 -0.808246 -1.099954 17 16 0 3.539209 -0.433082 0.311671 18 1 0 1.955404 1.519860 -1.341445 19 1 0 2.142116 -1.174660 2.118304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393366 0.000000 3 C 2.436736 1.408824 0.000000 4 C 2.808230 2.426829 1.404834 0.000000 5 C 2.415765 2.785332 2.428733 1.406282 0.000000 6 C 1.399908 2.417858 2.813046 2.434836 1.393585 7 H 4.012640 2.644558 2.151763 3.392058 4.539875 8 H 1.088795 2.155702 3.422110 3.897021 3.403183 9 H 2.150252 1.088832 2.164955 3.413343 3.874149 10 C 3.777417 2.483670 1.490447 2.543916 3.818480 11 C 4.310866 3.838224 2.566974 1.505240 2.478912 12 H 3.401596 3.875166 3.415531 2.163947 1.089849 13 H 2.161782 3.404742 3.901306 3.420117 2.156445 14 H 4.820124 4.521932 3.352074 2.178134 2.750596 15 O 5.126250 4.303621 2.898899 2.468985 3.730624 16 O 5.365156 4.377729 3.252190 3.423475 4.624958 17 S 5.185150 4.061500 2.779893 3.078420 4.464001 18 H 4.786817 4.413890 3.222871 2.162275 2.852543 19 H 4.206727 2.937188 2.136436 3.112881 4.333383 6 7 8 9 10 6 C 0.000000 7 H 4.791380 0.000000 8 H 2.161223 4.701630 0.000000 9 H 3.402443 2.431488 2.475883 0.000000 10 C 4.302122 1.108168 4.639062 2.669625 0.000000 11 C 3.778794 4.022059 5.399418 4.725981 3.052088 12 H 2.150744 5.493671 4.300770 4.963972 4.703271 13 H 1.088263 5.856372 2.491019 4.301130 5.390280 14 H 4.095001 4.939726 5.886637 5.453003 3.894083 15 O 4.896798 3.615002 6.192024 4.958075 2.634655 16 O 5.470105 2.877452 6.294750 4.747803 2.660682 17 S 5.350390 2.416764 6.153230 4.406071 1.822868 18 H 4.150314 4.510375 5.850349 5.306433 3.699400 19 H 4.775822 1.773413 5.003154 2.985825 1.109601 11 12 13 14 15 11 C 0.000000 12 H 2.651994 0.000000 13 H 4.635226 2.477029 0.000000 14 H 1.111109 2.603934 4.810257 0.000000 15 O 1.427119 4.047067 5.851139 1.985180 0.000000 16 O 3.065543 5.148190 6.452782 4.101905 2.581488 17 S 2.670009 5.052481 6.399051 3.548847 1.687513 18 H 1.111942 2.817441 4.908833 1.813921 2.060683 19 H 3.545941 5.197132 5.840876 4.151708 2.942730 16 17 18 19 16 O 0.000000 17 S 1.464030 0.000000 18 H 2.883185 3.009188 0.000000 19 H 3.568191 2.401193 4.389210 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 2.958257 -0.860123 0.128818 2 6 0 1.719059 -1.443549 -0.127053 3 6 0 0.559184 -0.652480 -0.244030 4 6 0 0.662672 0.741130 -0.100162 5 6 0 1.917698 1.319828 0.159933 6 6 0 3.059459 0.528730 0.272298 7 1 0 -0.770150 -2.332996 -0.046993 8 1 0 3.846425 -1.483415 0.219030 9 1 0 1.646473 -2.524578 -0.235046 10 6 0 -0.727493 -1.342858 -0.542818 11 6 0 -0.512622 1.678888 -0.171167 12 1 0 1.999654 2.400224 0.277405 13 1 0 4.025324 0.988135 0.473213 14 1 0 -0.330852 2.516417 -0.878324 15 8 0 -1.707454 1.098181 -0.692536 16 8 0 -2.225145 -0.317906 1.402881 17 16 0 -2.201731 -0.385903 -0.059381 18 1 0 -0.744474 2.090111 0.835587 19 1 0 -0.801207 -1.539042 -1.632447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488893 0.7369286 0.6156288 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 343.1240356029 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:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.780081881514E-01 A.U. after 2 cycles NFock= 1 Conv=0.60D-09 -V/T= 0.9977 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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81015 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119035 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201284 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896932 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092756 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142169 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158011 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807100 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606975 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019475 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852356 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 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844766 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572238 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691586 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784118 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852889 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.805150 Mulliken charges: 1 1 C -0.119035 2 C -0.201284 3 C 0.103068 4 C -0.092756 5 C -0.142169 6 C -0.158011 7 H 0.192900 8 H 0.145595 9 H 0.152065 10 C -0.606975 11 C -0.019475 12 H 0.147644 13 H 0.149182 14 H 0.155234 15 O -0.572238 16 O -0.691586 17 S 1.215882 18 H 0.147111 19 H 0.194850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026560 2 C -0.049219 3 C 0.103068 4 C -0.092756 5 C 0.005475 6 C -0.008829 10 C -0.219225 11 C 0.282870 15 O -0.572238 16 O -0.691586 17 S 1.215882 APT charges: 1 1 C -0.133486 2 C -0.242753 3 C 0.192379 4 C -0.109762 5 C -0.124434 6 C -0.241830 7 H 0.217876 8 H 0.180702 9 H 0.178505 10 C -0.813877 11 C 0.083828 12 H 0.170479 13 H 0.188372 14 H 0.131760 15 O -0.781065 16 O -0.775156 17 S 1.564277 18 H 0.113394 19 H 0.200805 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047215 2 C -0.064248 3 C 0.192379 4 C -0.109762 5 C 0.046045 6 C -0.053457 10 C -0.395195 11 C 0.328982 15 O -0.781065 16 O -0.775156 17 S 1.564277 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4420 Y= -0.9273 Z= -2.6643 Tot= 3.1682 N-N= 3.431240356029D+02 E-N=-6.145791286476D+02 KE=-3.440771067591D+01 Exact polarizability: 119.840 -0.605 102.520 1.174 0.690 50.097 Approx polarizability: 87.921 0.831 93.837 2.991 0.625 44.301 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.5960 -0.1121 -0.0877 0.8835 1.1539 2.8266 Low frequencies --- 28.0660 97.3016 141.4371 Diagonal vibrational polarizability: 183.1668578 48.5839673 58.4396626 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 -- 28.0652 97.3015 141.4371 Red. masses -- 4.1181 5.3539 2.9741 Frc consts -- 0.0019 0.0299 0.0351 IR Inten -- 5.7003 9.0392 11.4351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.11 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 8 1 -0.09 -0.04 0.22 -0.05 -0.05 0.29 -0.05 -0.01 0.14 9 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.20 10 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 12 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 13 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 15 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 16 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 17 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 18 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 19 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 4 5 6 A A A Frequencies -- 225.5598 254.8576 294.4455 Red. masses -- 3.1011 3.3821 7.3306 Frc consts -- 0.0930 0.1294 0.3745 IR Inten -- 5.3680 3.3203 19.5539 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 2 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 4 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 6 6 0.02 0.01 -0.15 -0.06 0.01 0.01 -0.02 0.07 -0.02 7 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 8 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 9 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 10 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 11 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 12 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 13 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 14 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.09 -0.23 -0.21 15 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 16 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 17 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 18 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 19 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 7 8 9 A A A Frequencies -- 339.0018 393.0342 410.0844 Red. masses -- 5.8879 9.0072 2.4850 Frc consts -- 0.3987 0.8198 0.2462 IR Inten -- 20.3606 26.3176 12.1338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.14 -0.02 0.19 -0.04 -0.02 -0.02 0.00 0.06 2 6 -0.15 0.05 -0.01 0.13 0.05 0.00 0.02 0.00 -0.16 3 6 -0.03 0.22 0.02 0.09 0.05 0.13 -0.03 -0.03 0.18 4 6 0.01 0.21 0.03 0.12 0.04 0.00 -0.05 -0.03 0.20 5 6 0.11 0.02 0.02 0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 0.02 -0.14 -0.01 0.20 -0.05 0.11 -0.03 0.00 0.03 7 1 0.26 0.04 0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 8 1 -0.16 -0.24 -0.04 0.17 -0.08 -0.13 -0.02 0.00 0.12 9 1 -0.32 0.06 -0.03 0.10 0.06 -0.08 0.09 0.04 -0.55 10 6 0.10 0.00 0.05 -0.02 0.20 0.10 0.00 0.00 0.00 11 6 -0.07 0.13 -0.01 -0.09 -0.17 -0.05 0.01 0.02 0.00 12 1 0.28 0.01 0.05 0.25 -0.03 -0.11 0.06 0.05 -0.54 13 1 0.08 -0.26 -0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 14 1 -0.20 0.02 -0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 15 8 -0.10 -0.02 0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 16 8 0.02 0.16 -0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 17 16 0.07 -0.19 -0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 18 1 -0.04 0.26 -0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 19 1 0.18 -0.19 0.08 0.12 0.14 0.10 0.11 0.19 -0.05 10 11 12 A A A Frequencies -- 437.0808 454.8321 568.7205 Red. masses -- 6.2514 2.7000 6.2560 Frc consts -- 0.7036 0.3291 1.1922 IR Inten -- 21.6899 1.4226 1.5905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.08 0.02 -0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 0.03 0.31 0.07 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.12 -0.18 0.00 -0.05 4 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 5 6 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 7 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 8 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 9 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 10 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 11 6 0.21 -0.03 0.02 -0.06 -0.01 -0.01 -0.08 0.16 0.02 12 1 -0.05 0.07 0.13 0.00 -0.06 0.23 0.06 -0.26 -0.17 13 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.14 14 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 15 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 16 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 17 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 18 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 19 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 13 14 15 A A A Frequencies -- 613.8631 639.1921 663.1184 Red. masses -- 6.2077 3.4266 5.8091 Frc consts -- 1.3782 0.8249 1.5050 IR Inten -- 36.0219 26.4290 68.1028 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.01 0.02 -0.01 0.08 -0.02 0.00 -0.06 2 6 0.15 -0.04 0.05 0.03 0.01 -0.08 0.02 -0.10 0.06 3 6 0.14 0.03 -0.09 -0.03 -0.03 0.19 0.08 0.00 -0.19 4 6 -0.17 0.06 -0.02 0.00 0.02 -0.22 0.01 -0.04 0.19 5 6 -0.18 -0.07 -0.07 -0.05 -0.05 0.07 0.02 0.07 -0.05 6 6 -0.19 -0.10 -0.02 -0.01 0.00 -0.08 -0.05 0.02 0.05 7 1 0.12 0.12 0.07 -0.05 -0.15 -0.23 0.17 0.11 0.20 8 1 0.28 0.02 0.01 0.00 -0.01 0.22 0.05 0.09 -0.12 9 1 0.02 -0.05 0.24 0.09 0.04 -0.36 -0.01 -0.12 0.34 10 6 0.08 0.08 0.01 -0.03 0.00 0.10 0.01 0.03 -0.02 11 6 -0.03 0.24 0.07 0.06 0.12 -0.04 0.08 0.08 0.03 12 1 -0.07 -0.08 -0.04 -0.10 -0.07 0.39 0.05 0.09 -0.32 13 1 -0.30 0.09 0.10 -0.02 0.06 -0.20 -0.04 -0.04 0.13 14 1 -0.13 0.07 -0.18 0.00 0.32 0.19 0.46 0.01 0.02 15 8 0.21 -0.17 0.10 0.07 0.14 -0.04 0.03 0.32 -0.17 16 8 0.05 0.02 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.05 17 16 -0.13 0.02 -0.02 -0.05 -0.10 0.01 -0.09 -0.18 0.05 18 1 -0.03 0.48 -0.05 0.19 -0.14 0.10 0.03 0.23 -0.06 19 1 0.05 0.06 0.02 0.11 0.34 0.00 -0.12 -0.21 0.04 16 17 18 A A A Frequencies -- 747.0140 792.7595 828.0724 Red. masses -- 4.9321 1.2669 4.6029 Frc consts -- 1.6216 0.4691 1.8596 IR Inten -- 22.7575 47.7880 13.0758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 2 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 3 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 5 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 6 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 8 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 9 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 10 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 11 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 12 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 13 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 14 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 15 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 16 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 17 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 18 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 19 1 -0.31 0.39 0.14 -0.03 -0.16 0.01 0.03 -0.14 -0.02 19 20 21 A A A Frequencies -- 854.8664 873.4669 897.5158 Red. masses -- 1.9680 2.7179 1.4063 Frc consts -- 0.8474 1.2217 0.6674 IR Inten -- 41.3109 16.6354 10.1600 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 0.02 0.01 -0.06 2 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 -0.01 -0.01 0.05 4 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 5 6 0.02 0.10 0.05 -0.06 -0.15 0.02 -0.02 -0.01 0.09 6 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 0.03 7 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 -0.12 0.10 0.11 8 1 0.10 0.01 -0.11 -0.16 -0.07 -0.06 -0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 0.07 0.25 -0.06 -0.06 0.51 10 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 -0.02 0.02 -0.05 11 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 -0.06 12 1 0.16 0.12 -0.26 -0.11 -0.10 -0.31 0.09 0.05 -0.53 13 1 0.03 -0.03 -0.32 0.03 0.08 -0.26 0.03 0.02 -0.18 14 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 -0.11 0.19 0.12 15 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 0.02 16 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 17 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 18 1 -0.04 0.00 0.00 0.12 -0.08 0.01 0.04 -0.19 0.05 19 1 -0.38 0.47 0.03 0.22 0.38 0.02 0.12 -0.18 -0.02 22 23 24 A A A Frequencies -- 943.8702 971.1854 984.4324 Red. masses -- 1.6088 1.7347 1.7164 Frc consts -- 0.8444 0.9640 0.9800 IR Inten -- 2.2858 8.7458 0.4747 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 2 6 0.02 0.01 -0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 3 6 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.02 0.01 -0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 5 6 0.02 0.02 -0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 -0.02 -0.01 0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 7 1 -0.15 0.04 0.05 0.01 -0.01 0.00 0.06 0.00 0.00 8 1 0.04 0.01 -0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 9 1 -0.08 -0.04 0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 10 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.03 0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 12 1 -0.03 -0.01 0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 13 1 0.09 0.03 -0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 14 1 0.12 -0.29 -0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 15 8 0.00 0.01 -0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 16 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 0.35 -0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 19 1 0.17 -0.10 -0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 25 26 27 A A A Frequencies -- 1058.0302 1070.2483 1092.8910 Red. masses -- 2.3496 5.3037 1.7026 Frc consts -- 1.5497 3.5793 1.1982 IR Inten -- 96.0405 124.0253 39.5808 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.00 -0.05 -0.18 -0.02 0.01 0.05 0.01 2 6 -0.08 0.04 0.02 0.17 -0.05 0.03 -0.04 0.00 -0.03 3 6 0.06 -0.07 -0.09 -0.11 0.17 -0.03 0.02 -0.04 0.07 4 6 0.05 0.05 0.03 -0.12 -0.16 -0.03 0.03 0.05 0.00 5 6 -0.07 0.01 -0.01 0.17 0.00 0.03 -0.05 -0.02 -0.01 6 6 0.01 -0.08 -0.01 -0.04 0.19 0.01 0.00 -0.05 0.00 7 1 -0.58 -0.05 -0.08 0.17 -0.09 -0.13 0.59 -0.01 0.02 8 1 -0.12 -0.14 -0.03 0.27 0.29 0.07 -0.05 -0.03 0.00 9 1 0.13 0.04 -0.10 -0.38 0.00 -0.10 0.16 -0.03 0.10 10 6 0.00 -0.01 0.06 -0.06 0.00 0.03 0.01 0.01 -0.03 11 6 0.02 0.00 0.00 0.06 0.08 0.02 0.01 -0.01 0.01 12 1 0.15 -0.01 -0.01 -0.40 0.05 -0.06 0.13 -0.04 0.03 13 1 -0.07 0.09 0.00 0.17 -0.25 0.00 -0.07 0.11 0.00 14 1 -0.06 0.01 -0.01 0.08 0.04 0.03 -0.07 -0.04 -0.05 15 8 -0.01 0.00 0.00 -0.06 -0.05 -0.02 0.00 0.00 0.00 16 8 -0.01 0.01 0.19 -0.01 0.01 0.27 0.00 0.00 0.13 17 16 0.00 -0.01 -0.09 0.01 0.00 -0.14 0.00 0.00 -0.08 18 1 -0.03 -0.01 -0.01 0.06 -0.06 0.06 0.02 0.01 0.00 19 1 0.66 0.13 -0.05 0.14 0.10 -0.02 -0.71 -0.06 0.04 28 29 30 A A A Frequencies -- 1114.6042 1151.5137 1155.3848 Red. masses -- 5.7588 1.2212 1.3543 Frc consts -- 4.2152 0.9540 1.0652 IR Inten -- 37.0840 4.8379 4.0763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 -0.01 2 6 -0.02 0.11 0.01 0.00 -0.04 0.00 0.05 0.05 0.01 3 6 -0.05 -0.09 0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 4 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 -0.03 0.00 0.01 5 6 -0.01 0.00 0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.06 -0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 7 1 0.03 0.10 0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 8 1 -0.08 -0.05 -0.02 0.18 0.30 0.06 0.17 0.40 0.06 9 1 0.24 0.07 0.05 -0.03 -0.03 -0.02 0.48 0.02 0.08 10 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 11 6 0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 12 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 13 1 -0.07 -0.07 -0.02 -0.08 0.15 0.00 0.16 -0.52 -0.02 14 1 0.61 0.10 0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 15 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 0.01 0.01 -0.01 16 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 19 1 -0.05 0.05 0.01 0.04 -0.06 0.00 0.09 -0.01 0.00 31 32 33 A A A Frequencies -- 1162.4993 1204.4507 1234.9998 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0889 0.9897 1.0351 IR Inten -- 22.2203 39.4292 44.0925 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 2 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 4 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 5 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 8 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 9 1 -0.27 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 10 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 11 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 12 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.27 -0.01 0.04 13 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 14 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 15 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 18 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 19 1 0.02 -0.05 0.00 -0.40 0.48 -0.09 0.24 0.42 -0.12 34 35 36 A A A Frequencies -- 1242.7033 1245.3288 1275.7741 Red. masses -- 1.1665 1.2192 1.4378 Frc consts -- 1.0614 1.1140 1.3788 IR Inten -- 19.1141 4.0927 45.8634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.03 -0.01 -0.01 -0.05 -0.04 -0.01 2 6 0.05 -0.01 0.01 0.05 0.00 0.01 0.01 0.03 0.00 3 6 0.03 0.04 0.01 0.03 0.03 0.01 -0.05 0.01 -0.01 4 6 -0.06 0.02 0.00 -0.06 0.01 -0.01 0.07 -0.04 0.00 5 6 0.01 0.00 0.00 0.02 0.00 0.00 0.08 -0.03 0.01 6 6 -0.01 0.03 0.00 -0.01 0.04 0.00 -0.05 -0.01 -0.01 7 1 -0.25 -0.04 -0.11 -0.27 -0.08 -0.21 -0.35 -0.03 -0.12 8 1 -0.24 -0.32 -0.07 -0.21 -0.28 -0.06 0.02 0.06 0.01 9 1 0.14 -0.01 0.02 0.02 0.00 0.00 0.31 0.00 0.05 10 6 0.01 0.00 0.00 0.02 0.01 0.01 0.10 0.02 0.02 11 6 -0.01 0.05 0.00 0.03 -0.07 -0.01 0.00 0.01 0.00 12 1 0.27 -0.02 0.04 0.29 -0.03 0.05 -0.20 -0.01 -0.04 13 1 -0.04 0.08 0.00 -0.03 0.07 0.00 -0.22 0.35 0.00 14 1 0.27 -0.31 -0.33 0.00 0.30 0.42 -0.41 -0.01 -0.14 15 8 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.03 0.04 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.14 -0.48 0.25 0.18 0.47 -0.18 -0.48 -0.03 -0.10 19 1 -0.17 -0.11 0.03 -0.20 -0.21 0.06 -0.24 -0.11 0.05 37 38 39 A A A Frequencies -- 1282.1385 1304.3027 1347.7611 Red. masses -- 2.0722 1.3131 4.2125 Frc consts -- 2.0070 1.3161 4.5083 IR Inten -- 32.7370 16.5558 1.8450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 2 6 0.01 -0.06 0.00 -0.06 0.00 -0.01 0.14 0.11 0.03 3 6 0.06 0.13 0.02 -0.04 0.01 0.00 0.24 0.05 0.05 4 6 -0.05 0.16 0.01 0.04 0.01 0.01 0.21 -0.05 0.03 5 6 -0.03 -0.05 -0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 7 1 -0.09 0.01 0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 8 1 -0.06 -0.10 -0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 9 1 0.60 -0.10 0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 10 6 -0.09 -0.07 -0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 11 6 0.14 -0.07 0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 12 1 -0.65 0.02 -0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 13 1 0.08 -0.15 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 14 1 -0.09 -0.04 -0.02 0.52 0.05 0.20 0.14 0.07 0.09 15 8 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 16 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.06 0.01 -0.03 0.50 0.07 0.09 0.14 0.09 0.01 19 1 0.00 0.10 -0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 40 41 42 A A A Frequencies -- 1477.9024 1535.4676 1645.0429 Red. masses -- 4.6876 4.9087 10.4030 Frc consts -- 6.0325 6.8186 16.5869 IR Inten -- 18.4570 35.5805 0.9453 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.20 0.01 2 6 0.00 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 5 6 -0.06 -0.18 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 6 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 7 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 -0.01 -0.04 8 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 9 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 10 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 13 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.03 0.14 0.01 14 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 19 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 43 44 45 A A A Frequencies -- 1647.6025 2647.8732 2663.4571 Red. masses -- 10.6786 1.0840 1.0861 Frc consts -- 17.0793 4.4779 4.5394 IR Inten -- 16.6961 51.2339 102.3072 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 -0.27 8 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 11 6 0.00 0.03 0.00 -0.02 -0.01 0.08 0.00 0.00 0.00 12 1 -0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.14 0.02 -0.01 0.09 0.45 -0.33 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.01 -0.02 0.17 -0.34 -0.73 0.00 0.00 -0.01 19 1 -0.06 -0.02 0.03 0.00 0.00 0.01 -0.06 -0.16 -0.71 46 47 48 A A A Frequencies -- 2711.5627 2732.0737 2747.7504 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6093 4.7578 IR Inten -- 65.5855 102.8509 26.3482 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 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 9 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 10 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.62 0.07 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 14 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 15 8 -0.01 -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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 19 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 49 50 51 A A A Frequencies -- 2752.4825 2757.7669 2767.2967 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0341 205.8574 130.6723 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 8 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 9 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 13 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 14 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 19 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 839.848402449.004072931.54101 X 0.99998 -0.00115 0.00654 Y 0.00098 0.99966 0.02608 Z -0.00656 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02955 Rotational constants (GHZ): 2.14889 0.73693 0.61563 Zero-point vibrational energy 355785.5 (Joules/Mol) 85.03477 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.38 139.99 203.50 324.53 366.68 (Kelvin) 423.64 487.75 565.49 590.02 628.86 654.40 818.26 883.21 919.65 954.08 1074.79 1140.60 1191.41 1229.96 1256.72 1291.32 1358.02 1397.32 1416.38 1522.27 1539.85 1572.42 1603.66 1656.77 1662.34 1672.58 1732.93 1776.89 1787.97 1791.75 1835.55 1844.71 1876.60 1939.13 2126.37 2209.19 2366.85 2370.53 3809.69 3832.12 3901.33 3930.84 3953.40 3960.20 3967.81 3981.52 Zero-point correction= 0.135512 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099714 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021706 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.323 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.629 25.880 Vibration 1 0.593 1.984 5.962 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.784 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136440D-45 -45.865058 -105.608199 Total V=0 0.292271D+17 16.465786 37.913873 Vib (Bot) 0.181317D-59 -59.741562 -137.560030 Vib (Bot) 1 0.737806D+01 0.867942 1.998510 Vib (Bot) 2 0.211028D+01 0.324340 0.746821 Vib (Bot) 3 0.143708D+01 0.157481 0.362614 Vib (Bot) 4 0.874880D+00 -0.058051 -0.133668 Vib (Bot) 5 0.764030D+00 -0.116889 -0.269148 Vib (Bot) 6 0.647886D+00 -0.188501 -0.434041 Vib (Bot) 7 0.548086D+00 -0.261151 -0.601323 Vib (Bot) 8 0.455788D+00 -0.341237 -0.785727 Vib (Bot) 9 0.431401D+00 -0.365118 -0.840716 Vib (Bot) 10 0.396430D+00 -0.401833 -0.925255 Vib (Bot) 11 0.375552D+00 -0.425330 -0.979359 Vib (Bot) 12 0.270959D+00 -0.567097 -1.305788 Vib (Bot) 13 0.239772D+00 -0.620202 -1.428068 Vib (V=0) 0.388403D+03 2.589282 5.962042 Vib (V=0) 1 0.789498D+01 0.897351 2.066227 Vib (V=0) 2 0.266871D+01 0.426301 0.981593 Vib (V=0) 3 0.202158D+01 0.305691 0.703879 Vib (V=0) 4 0.150768D+01 0.178309 0.410571 Vib (V=0) 5 0.141310D+01 0.150171 0.345782 Vib (V=0) 6 0.131839D+01 0.120043 0.276408 Vib (V=0) 7 0.124189D+01 0.094082 0.216633 Vib (V=0) 8 0.117657D+01 0.070617 0.162601 Vib (V=0) 9 0.116038D+01 0.064602 0.148751 Vib (V=0) 10 0.113809D+01 0.056176 0.129350 Vib (V=0) 11 0.112533D+01 0.051280 0.118077 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105452D+01 0.023054 0.053084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879001D+06 5.943990 13.686542 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034529 -0.000041077 0.000031854 2 6 -0.000066837 -0.000012563 -0.000009857 3 6 0.000017828 0.000032766 -0.000013150 4 6 0.000033460 -0.000042325 0.000010017 5 6 -0.000057919 0.000007228 -0.000009627 6 6 0.000018994 0.000054417 -0.000020968 7 1 0.000010490 0.000005280 -0.000004685 8 1 -0.000005783 0.000003011 -0.000006071 9 1 0.000011386 -0.000001624 -0.000003601 10 6 -0.000012032 -0.000014004 0.000027391 11 6 -0.000005924 0.000035912 0.000000332 12 1 0.000006070 -0.000001820 0.000005123 13 1 -0.000003706 -0.000006421 0.000005917 14 1 0.000000573 -0.000014850 0.000000501 15 8 0.000031498 -0.000058898 -0.000022742 16 8 -0.000003868 0.000009122 0.000033613 17 16 -0.000002704 0.000054736 -0.000024046 18 1 -0.000000041 -0.000014011 0.000008628 19 1 -0.000006014 0.000005121 -0.000008628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066837 RMS 0.000024361 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061138 RMS 0.000011784 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 --- 0.00033 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04580 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10664 0.10921 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16008 Eigenvalues --- 0.16695 0.19255 0.20704 0.24241 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35816 0.37867 0.40882 Eigenvalues --- 0.48195 0.49693 0.52486 0.53148 0.53979 Eigenvalues --- 0.68856 Angle between quadratic step and forces= 68.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062423 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00003 0.00000 -0.00018 -0.00018 2.63290 R2 2.64544 0.00004 0.00000 0.00021 0.00021 2.64565 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66229 0.00004 0.00000 0.00019 0.00019 2.66248 R5 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65475 -0.00002 0.00000 -0.00017 -0.00017 2.65458 R7 2.81654 0.00001 0.00000 -0.00002 -0.00002 2.81652 R8 2.65749 0.00003 0.00000 0.00020 0.00020 2.65769 R9 2.84449 0.00000 0.00000 0.00002 0.00002 2.84451 R10 2.63349 -0.00002 0.00000 -0.00017 -0.00017 2.63332 R11 2.05952 0.00000 0.00000 -0.00002 -0.00002 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09413 0.00000 0.00000 -0.00004 -0.00004 2.09409 R14 3.44472 0.00002 0.00000 0.00018 0.00018 3.44490 R15 2.09684 -0.00001 0.00000 -0.00005 -0.00005 2.09679 R16 2.09969 -0.00001 0.00000 -0.00007 -0.00007 2.09963 R17 2.69686 0.00000 0.00000 0.00004 0.00004 2.69690 R18 2.10127 -0.00001 0.00000 -0.00003 -0.00003 2.10124 R19 3.18894 -0.00006 0.00000 -0.00046 -0.00046 3.18848 R20 2.76662 -0.00004 0.00000 -0.00008 -0.00008 2.76654 A1 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09554 0.00001 0.00000 0.00014 0.00014 2.09569 A3 2.09495 -0.00001 0.00000 -0.00016 -0.00016 2.09479 A4 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08658 0.00001 0.00000 0.00018 0.00018 2.08676 A6 2.08790 -0.00001 0.00000 -0.00016 -0.00016 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05702 0.00001 0.00000 0.00006 0.00006 2.05707 A9 2.14555 -0.00001 0.00000 -0.00006 -0.00006 2.14548 A10 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.15996 0.00000 0.00000 0.00010 0.00010 2.16006 A12 2.03664 -0.00001 0.00000 -0.00013 -0.00013 2.03651 A13 2.10887 -0.00001 0.00000 -0.00005 -0.00005 2.10883 A14 2.08862 0.00000 0.00000 -0.00010 -0.00010 2.08852 A15 2.08569 0.00001 0.00000 0.00014 0.00014 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09658 -0.00001 0.00000 -0.00017 -0.00017 2.09642 A18 2.09717 0.00001 0.00000 0.00015 0.00015 2.09731 A19 1.93628 0.00001 0.00000 0.00017 0.00017 1.93645 A20 1.98432 0.00000 0.00000 -0.00007 -0.00008 1.98425 A21 1.91358 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A22 1.89575 -0.00001 0.00000 -0.00016 -0.00016 1.89559 A23 1.85339 0.00000 0.00000 0.00013 0.00013 1.85352 A24 1.87499 0.00000 0.00000 0.00004 0.00004 1.87503 A25 1.95184 0.00000 0.00000 -0.00001 -0.00001 1.95183 A26 2.00143 0.00000 0.00000 0.00015 0.00015 2.00157 A27 1.92890 -0.00001 0.00000 -0.00015 -0.00015 1.92875 A28 1.78357 0.00000 0.00000 -0.00001 -0.00001 1.78357 A29 1.90878 0.00001 0.00000 0.00019 0.00019 1.90897 A30 1.88250 0.00000 0.00000 -0.00017 -0.00017 1.88234 A31 2.05557 0.00001 0.00000 0.00045 0.00045 2.05603 A32 1.69642 0.00000 0.00000 0.00017 0.00017 1.69659 A33 1.87780 -0.00001 0.00000 -0.00013 -0.00013 1.87767 A34 1.91621 0.00000 0.00000 0.00018 0.00018 1.91639 D1 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00024 D2 -3.13882 0.00000 0.00000 0.00004 0.00004 -3.13877 D3 3.13925 0.00000 0.00000 -0.00002 -0.00002 3.13924 D4 0.00068 0.00000 0.00000 0.00002 0.00002 0.00070 D5 0.00158 0.00000 0.00000 0.00027 0.00027 0.00185 D6 3.14049 0.00000 0.00000 0.00029 0.00029 3.14078 D7 -3.13791 0.00000 0.00000 0.00029 0.00029 -3.13762 D8 0.00099 0.00000 0.00000 0.00031 0.00031 0.00131 D9 0.00058 -0.00001 0.00000 -0.00044 -0.00044 0.00014 D10 3.12267 -0.00001 0.00000 -0.00072 -0.00072 3.12195 D11 3.13915 0.00000 0.00000 -0.00048 -0.00048 3.13867 D12 -0.02194 -0.00001 0.00000 -0.00075 -0.00075 -0.02270 D13 -0.00223 0.00001 0.00000 0.00059 0.00059 -0.00164 D14 -3.11401 0.00001 0.00000 0.00060 0.00060 -3.11340 D15 -3.12329 0.00001 0.00000 0.00089 0.00089 -3.12240 D16 0.04813 0.00001 0.00000 0.00089 0.00089 0.04902 D17 0.61551 0.00001 0.00000 -0.00055 -0.00054 0.61497 D18 2.75823 0.00000 0.00000 -0.00068 -0.00068 2.75754 D19 -1.42605 0.00000 0.00000 -0.00075 -0.00075 -1.42680 D20 -2.54636 0.00000 0.00000 -0.00083 -0.00083 -2.54719 D21 -0.40365 0.00000 0.00000 -0.00097 -0.00097 -0.40462 D22 1.69526 0.00000 0.00000 -0.00103 -0.00103 1.69423 D23 0.00362 0.00000 0.00000 -0.00032 -0.00032 0.00330 D24 -3.13573 0.00000 0.00000 -0.00033 -0.00033 -3.13606 D25 3.11746 0.00000 0.00000 -0.00033 -0.00033 3.11714 D26 -0.02188 0.00000 0.00000 -0.00034 -0.00034 -0.02222 D27 -2.25530 0.00000 0.00000 0.00022 0.00022 -2.25507 D28 -0.23515 0.00000 0.00000 0.00031 0.00031 -0.23484 D29 1.89693 0.00000 0.00000 0.00008 0.00008 1.89702 D30 0.91534 0.00000 0.00000 0.00023 0.00023 0.91557 D31 2.93549 0.00000 0.00000 0.00031 0.00031 2.93580 D32 -1.21562 -0.00001 0.00000 0.00009 0.00009 -1.21553 D33 -0.00329 0.00000 0.00000 -0.00011 -0.00011 -0.00340 D34 3.14099 0.00000 0.00000 -0.00013 -0.00013 3.14086 D35 3.13606 0.00000 0.00000 -0.00010 -0.00010 3.13596 D36 -0.00284 0.00000 0.00000 -0.00012 -0.00012 -0.00297 D37 0.79631 0.00000 0.00000 0.00016 0.00016 0.79646 D38 -1.18388 0.00000 0.00000 -0.00007 -0.00007 -1.18395 D39 2.96112 0.00000 0.00000 0.00020 0.00020 2.96132 D40 0.98093 0.00000 0.00000 -0.00003 -0.00003 0.98091 D41 -1.32424 0.00000 0.00000 0.00029 0.00029 -1.32395 D42 2.97876 0.00000 0.00000 0.00007 0.00007 2.97883 D43 0.84867 -0.00001 0.00000 -0.00110 -0.00110 0.84757 D44 2.96391 0.00000 0.00000 -0.00104 -0.00104 2.96288 D45 -1.30839 0.00000 0.00000 -0.00089 -0.00089 -1.30928 D46 -1.06540 0.00001 0.00000 0.00086 0.00086 -1.06454 D47 0.88351 0.00000 0.00000 0.00084 0.00084 0.88435 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002218 0.001800 NO RMS Displacement 0.000624 0.001200 YES Predicted change in Energy=-8.275335D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-133|Freq|RPM6|ZDO|C8H8O2S1|ST3515|24-Jan-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-1.5532247237,-1.3901760927,0.1196631143|C,- 0.2905489217,-1.7586221379,0.5794078098|C,0.7994926684,-0.8711710771,0 .4844084756|C,0.6016633705,0.3992606774,-0.0816520912|C,-0.6761879125, 0.7605613099,-0.5444558428|C,-1.7484474862,-0.1239434801,-0.4445046843 |H,2.2580715481,-2.4100218225,0.8512484756|H,-2.3865891853,-2.08657568 07,0.1971610153|H,-0.1445486551,-2.7458610301,1.0148359856|C,2.1149419 598,-1.3240370246,1.0191397457|C,1.6987980317,1.4134165551,-0.26476601 05|H,-0.830944027,1.7435181963,-0.9889978403|H,-2.7328739127,0.1672156 113,-0.8056792192|H,1.416636512,2.4062419658,0.1466298701|O,2.90230781 3,1.1238897183,0.4454506332|O,3.638960275,-0.8082459265,-1.0999541528| S,3.5392089256,-0.4330821582,0.3116706667|H,1.9554036918,1.519859872,- 1.3414448727|H,2.1421161283,-1.1746602157,2.1183039219||Version=EM64W- G09RevD.01|State=1-A|HF=-0.0780082|RMSD=5.999e-010|RMSF=2.436e-005|Zer oPoint=0.1355115|Thermal=0.145011|Dipole=-0.5963731,-0.0791258,1.09168 71|DipoleDeriv=-0.2131741,-0.1151429,0.0308198,-0.0192964,-0.0824481,- 0.0138362,-0.0194402,-0.0437287,-0.1048372,-0.2435812,0.1071085,-0.029 9198,0.0002077,-0.2492707,0.014074,-0.0122393,0.0408996,-0.2354074,0.4 432107,-0.1207043,0.07746,-0.3426539,-0.0232691,0.0151104,0.2765507,0. 0514614,0.1571954,-0.2059883,0.0522839,-0.0762329,0.2397639,-0.0139102 ,0.0342822,-0.1566741,-0.0036211,-0.1093871,-0.023564,0.0373934,0.0168 771,0.0098897,-0.2007726,0.0248901,0.0193966,0.0289685,-0.1489664,-0.3 212287,0.0067782,-0.028572,-0.0522011,-0.2184039,0.0030603,-0.0084849, 0.0159189,-0.1858572,0.1555053,-0.0316477,0.0119875,0.0024169,0.302490 7,-0.0515108,0.049936,0.0188031,0.1956333,0.2260357,0.1027008,-0.02675 02,0.1201551,0.1793645,0.0114849,-0.0274768,0.013308,0.1367053,0.09050 98,-0.0183044,-0.0087473,-0.000378,0.2678744,-0.0534179,-0.0131386,-0. 0494946,0.1771321,-0.9367377,-0.127975,0.1130935,0.1460536,-0.6513631, 0.0941035,-0.0417348,0.0509494,-0.8535287,0.5565929,-0.004711,0.158417 8,0.0779438,-0.2937152,-0.0766532,0.3265826,-0.1404071,-0.011394,0.094 0442,-0.0453406,0.0037893,-0.0536963,0.2477065,-0.0510601,0.0113566,-0 .0541746,0.1696864,0.2922622,-0.0548991,0.0495883,-0.069409,0.1070091, 0.0050343,0.0637527,0.0065552,0.1658462,0.0216055,0.0469133,-0.0329762 ,-0.0017059,0.2430356,0.0323729,-0.0664388,0.0954649,0.1306378,-0.9900 618,0.3598007,-0.0444847,0.0567222,-0.797736,-0.0342612,-0.131178,0.06 82533,-0.5553967,-0.8329726,-0.05947,-0.1695164,0.1830693,-0.6555272,- 0.0663643,0.7346725,-0.2423187,-0.8369673,1.7350578,-0.1182614,-0.0180 289,-0.2388629,1.5545136,0.1001454,-0.9350118,0.2594206,1.4032611,0.03 40949,0.0014008,-0.0331054,0.005086,0.1188597,-0.0086078,-0.0634118,-0 .0722267,0.1872278,0.1183733,-0.0179772,0.0062901,-0.0631346,0.1656053 ,0.0211996,-0.0069318,-0.0439612,0.3184366|Polar=119.3048765,3.3538763 ,97.6339257,4.2679273,-15.4746581,55.5188505|HyperPolar=-95.6863593,45 .2319088,65.5022701,-108.2842892,-72.2532435,0.1681379,7.6223056,-32.7 079628,38.634197,92.3932543|PG=C01 [X(C8H8O2S1)]|NImag=0||0.61449893,0 .01874451,0.56709522,0.10853107,-0.16866787,0.23686868,-0.28990968,-0. 00650538,-0.05263147,0.63921266,0.11300089,-0.10777467,0.04559915,0.02 984383,0.53698745,-0.10175730,0.01638061,-0.09566971,0.11029001,-0.153 83258,0.22933208,-0.08463024,0.01884222,-0.02980343,-0.20611776,-0.158 07545,0.03049462,0.64200321,-0.07965117,0.07943640,-0.05019670,-0.0456 6842,-0.17329678,0.03243190,0.02100271,0.59424100,0.01053092,-0.025769 97,0.01775663,-0.01509726,0.00537607,-0.07063046,0.11425081,-0.1729164 2,0.26437507,-0.04739980,0.04575432,-0.02948262,0.07006600,-0.00671122 ,0.01813005,-0.09252262,-0.03265632,0.00621967,0.63426000,0.04320767,- 0.05627872,0.03248699,-0.10145879,-0.06344025,0.00314355,0.08008741,-0 .26221603,0.10071985,0.04994539,0.60856659,-0.02868135,0.03288760,-0.0 2345198,0.05731088,0.02647257,0.00794794,-0.04048649,0.07296442,-0.103 74288,0.09277227,-0.17655691,0.25684106,0.07115097,-0.10535064,0.05894 253,-0.10894809,-0.02177443,-0.01673099,0.02506448,0.13426673,-0.04969 574,-0.25902332,-0.00498883,-0.04612950,0.63226242,-0.00622925,-0.0675 0122,0.02851247,-0.02379411,-0.01299865,-0.00148525,0.03714130,0.00118 532,0.01058378,0.10589500,-0.10333040,0.04211311,0.06677729,0.55177035 ,0.01887205,0.00403677,0.00932153,-0.01680240,-0.00146495,-0.00654040, -0.00976793,0.03457713,-0.01193692,-0.09097834,0.01463290,-0.09280586, 0.09223089,-0.15269578,0.22669337,-0.09857896,0.08601671,-0.04337353,0 .02580814,0.03881700,-0.01108345,-0.02132884,-0.03609123,0.01030081,-0 .08439007,0.01554233,-0.02814118,-0.23585150,-0.17804612,0.03115768,0. 60284941,-0.03509121,-0.27199851,0.07566437,0.13757730,-0.00117374,0.0 3650098,-0.03753721,-0.09409677,0.02772987,-0.08223969,0.07749723,-0.0 4974248,-0.05890366,-0.18566184,0.03608565,0.05709884,0.58297504,0.006 12586,0.10522154,-0.10673844,-0.05147255,0.01272628,-0.01116955,0.0109 5776,0.02832395,-0.01210942,0.01162448,-0.02573831,0.01882961,-0.01781 360,0.00648427,-0.07133486,0.08985869,-0.16697375,0.23048622,0.0002932 3,-0.00010017,-0.00008976,-0.00277499,0.00060108,-0.00046500,-0.011540 03,0.02836829,-0.00137525,-0.00209021,0.00056501,-0.00080387,0.0000481 0,0.00008717,-0.00058995,0.00001358,0.00004705,-0.00000372,0.05277339, -0.00016246,-0.00010140,0.00023585,0.00030392,-0.00008249,-0.00018664, 0.01854030,-0.01753621,0.00362947,0.00009658,0.00009055,-0.00010244,0. 00009677,-0.00003602,0.00016102,-0.00020586,-0.00004803,-0.00001478,-0 .02984088,0.25383659,0.00010208,-0.00016343,-0.00009788,-0.00020325,0. 00025598,-0.00003826,-0.00560970,0.00950065,0.00390620,-0.00083212,-0. 00009401,-0.00008104,-0.00022323,0.00010257,-0.00032990,0.00019775,0.0 0012294,-0.00002503,-0.00264565,0.02906240,0.03837222,-0.14288091,-0.0 9010672,0.01170897,-0.03850748,-0.01447449,-0.00491564,-0.00204773,0.0 0093526,-0.00232975,0.00039200,-0.00003513,0.00010233,0.00013871,0.000 09316,-0.00130157,0.00231465,-0.00665046,0.00190186,-0.00001643,0.0000 1347,-0.00002087,0.18075767,-0.08995470,-0.11108851,0.00589155,-0.0011 4643,0.00543705,-0.00018718,-0.00000689,0.00058218,0.00204452,0.000227 27,0.00020494,0.00010497,0.00032503,-0.00179571,0.00293120,-0.02001854 ,-0.03189387,0.01038519,-0.00004192,0.00008923,-0.00000181,0.10951284, 0.13914817,0.01168749,0.00585780,-0.04144633,-0.01040005,-0.00354109,0 .00439226,-0.00188196,0.00238912,0.00429007,-0.00003282,-0.00002836,0. 00023463,-0.00138372,0.00286812,0.00368270,0.00731726,0.01368512,0.001 96363,0.00003740,-0.00002868,0.00004308,-0.00579645,-0.01998919,0.0303 0688,-0.01275093,0.02662398,-0.01531748,-0.03744209,0.02285643,-0.0082 1551,-0.00096515,-0.02418872,0.00804249,-0.00178873,-0.00157141,-0.001 03345,0.00017321,-0.00011252,0.00006275,-0.00250133,0.00000544,-0.0019 8726,-0.00104989,-0.00011781,0.00007102,-0.00057765,0.00072519,-0.0001 0594,0.05846378,0.01403355,-0.01362018,0.01131820,0.02284050,-0.187548 58,0.06468945,-0.01154894,-0.02866507,0.01117518,-0.00191810,-0.000643 39,0.00188275,-0.00030470,0.00054897,-0.00023503,0.00042371,0.00101896 ,0.00191181,-0.00030748,0.00045491,-0.00001723,0.00043744,0.00050829,- 0.00064423,-0.02354040,0.22983834,-0.01020618,0.01436803,-0.00270755,- 0.00825078,0.06469066,-0.06955374,0.00307935,0.00819723,0.00338105,-0. 00094441,0.00195107,0.00411551,0.00014243,-0.00022171,0.00018483,-0.00 215869,0.00186331,0.00428828,0.00012689,-0.00014738,0.00046795,0.00001 190,-0.00057588,-0.00110694,0.01807699,-0.08955224,0.06381890,-0.00061 785,-0.00353012,0.00006731,-0.04980923,-0.00494389,-0.01305897,-0.2024 5150,0.05216172,-0.05881233,-0.01335574,0.01674462,-0.01054220,0.00138 769,0.00074106,-0.00170071,-0.00036874,0.00080360,-0.00045733,-0.03573 861,0.02378412,0.00355871,-0.00026643,0.00056647,-0.00014165,-0.001378 92,-0.00017948,0.00017759,0.42929172,-0.00173939,-0.00057095,0.0017981 9,-0.01287244,0.00710535,-0.00375948,0.05584130,-0.07396439,0.01831895 ,0.02628896,-0.01578814,0.01576124,-0.00148124,-0.00160354,0.00282133, 0.00067620,0.00076937,-0.00015259,0.01890013,-0.20593997,-0.02765102,- 0.00033633,-0.00003013,-0.00024108,-0.00031728,-0.00130090,-0.00026352 ,-0.04489260,0.39667406,-0.00031069,0.00151796,0.00433596,-0.00943565, -0.00202646,0.00519292,-0.06088232,0.01765063,-0.08295549,-0.01469704, 0.01326704,-0.00465436,-0.00014557,0.00270876,0.00423250,-0.00071657,- 0.00000729,0.00004950,0.00325006,-0.02831542,-0.03736475,0.00021766,-0 .00007195,-0.00041423,0.00009432,-0.00020112,-0.00190238,0.04896099,0. 00078986,0.38355556,0.00107748,-0.00054205,0.00040101,-0.00099020,0.00 096524,-0.00170991,0.00498070,-0.01306768,0.00562073,-0.13450546,-0.08 510280,0.02055898,-0.04522965,-0.01622998,-0.00529343,-0.00062886,0.00 224290,-0.00234645,-0.00002371,0.00015818,0.00025102,-0.00035234,-0.00 017464,0.00018512,0.00026416,-0.00008663,0.00023485,-0.00460263,-0.002 85514,-0.00031884,0.45786688,-0.00020565,-0.00030736,0.00010717,0.0007 8071,-0.00072389,0.00286133,-0.01968726,-0.03370886,0.01145538,-0.0791 3987,-0.13870061,0.01706696,-0.01159154,0.00414032,-0.00244052,0.00138 211,0.00115846,0.00170544,0.00051686,0.00026504,-0.00039432,0.00011761 ,-0.00006104,-0.00030022,-0.00030662,-0.00032331,-0.00013360,-0.003184 34,0.00014869,0.00118970,0.02123408,0.44667760,0.00047335,0.00021885,0 .00004803,-0.00237339,0.00283930,0.00390981,0.00925712,0.01213800,0.00 169557,0.01815249,0.01397306,-0.06254562,-0.00642009,-0.00309908,0.004 83608,-0.00211629,0.00193116,0.00356213,0.00035740,0.00017980,0.000166 24,-0.00002013,-0.00044127,-0.00069802,0.00033098,-0.00009055,-0.00025 986,-0.00342778,-0.00065977,-0.00221185,0.02031402,-0.00535546,0.39966 516,-0.00182495,-0.00188871,-0.00105198,0.00019856,0.00001552,0.000019 76,-0.00233208,-0.00045996,-0.00169632,-0.01296549,0.02641694,-0.01546 105,-0.03798073,0.02457572,-0.00921380,-0.00089447,-0.02359707,0.00809 315,-0.00007920,0.00001037,-0.00004065,0.00012026,-0.00030022,0.000234 74,-0.00004153,0.00009781,0.00014933,-0.00027297,0.00053189,-0.0000778 2,-0.00271608,0.00072486,-0.00069389,0.05934461,-0.00221035,-0.0002786 3,0.00188197,-0.00009095,0.00059063,-0.00027423,0.00057828,0.00040433, 0.00222420,0.01337243,-0.01166523,0.01045880,0.02435922,-0.18525850,0. 06526191,-0.01072103,-0.03036707,0.01227729,0.00007494,-0.00002257,0.0 0002927,-0.00000023,-0.00035532,-0.00001016,0.00009830,-0.00030910,-0. 00018607,-0.00042796,-0.00011956,-0.00021573,0.00082772,0.00001014,-0. 00036681,-0.02505757,0.22714183,-0.00092807,0.00193928,0.00453283,0.00 010384,-0.00019529,0.00021132,-0.00208516,0.00187600,0.00397668,-0.010 27301,0.01372945,-0.00235853,-0.00902119,0.06529242,-0.07109907,0.0027 3680,0.00909619,0.00277623,-0.00002450,0.00000328,-0.00000069,0.000118 62,-0.00006985,-0.00029986,0.00015271,-0.00018368,-0.00070409,0.000228 37,-0.00003924,-0.00041061,-0.00054013,-0.00043783,-0.00135197,0.01926 545,-0.09032590,0.06536772,-0.00809936,0.01258277,-0.00843604,0.000518 10,-0.00016592,-0.00109657,0.00005649,0.00025605,-0.00019943,-0.001066 79,-0.00248823,-0.00058315,-0.03745810,-0.00520469,-0.00832665,-0.1861 8507,0.04558305,-0.05428041,-0.00004231,0.00008955,-0.00006582,0.00075 714,0.00022337,0.00037102,-0.00002516,0.00014767,0.00000525,0.00043338 ,-0.00010290,0.00046510,-0.00042302,0.00012130,-0.00008950,-0.00017811 ,-0.00049528,0.00047897,0.23189144,0.02571503,-0.01703691,0.01553981,- 0.00042358,-0.00202021,0.00281366,-0.00003444,0.00010857,0.00008170,-0 .00184778,-0.00060268,0.00207519,-0.01834079,0.00353957,-0.00379118,0. 04551808,-0.04846723,0.01407861,0.00001993,-0.00003852,0.00003303,0.00 049826,-0.00069004,-0.00006193,0.00044115,-0.00013811,0.00004497,-0.00 001887,-0.00004276,-0.00040000,-0.00010077,0.00012022,-0.00017167,-0.0 0077645,-0.00005973,-0.00070436,-0.05043626,0.06533580,-0.01385114,0.0 1231633,-0.00289022,-0.00094725,0.00285871,0.00374021,-0.00008051,0.00 017858,0.00020227,-0.00087118,0.00187781,0.00450794,-0.00298458,-0.000 57572,0.00484270,-0.05419807,0.01409462,-0.06050840,0.00003536,0.00000 492,0.00001955,0.00026166,-0.00013030,-0.00102375,-0.00011074,-0.00002 999,-0.00030825,0.00039181,-0.00038317,-0.00065735,0.00003216,-0.00012 603,-0.00022359,0.00059963,-0.00063719,-0.00091152,0.07182754,-0.02951 256,0.05316225,0.00001237,-0.00014074,0.00006589,-0.00008432,-0.000152 15,0.00070629,-0.00165634,-0.00055245,-0.00034247,0.00168126,-0.019333 99,-0.00430818,-0.00143206,-0.00126439,-0.00013687,0.00008373,0.000286 75,0.00005824,-0.00014786,-0.00004286,0.00002954,0.00004925,0.00000954 ,-0.00005786,-0.00007103,-0.00003218,-0.00003793,0.00114242,-0.0003548 2,-0.00007484,-0.03964645,0.03577715,0.01629661,-0.00047336,-0.0002124 5,-0.00035233,0.00001812,-0.00002750,-0.00002336,0.06591943,0.00028696 ,-0.00003225,0.00007535,-0.00029930,-0.00009648,0.00048891,-0.00086677 ,-0.00025390,-0.00022537,-0.00932870,-0.03234433,-0.00700125,-0.000601 65,-0.00065123,-0.00028768,0.00006510,0.00026134,0.00038433,0.00002068 ,-0.00006239,0.00001844,-0.00006222,-0.00009131,-0.00005770,-0.0000193 3,-0.00005829,0.00000062,-0.00007317,0.00052533,-0.00036442,0.03720364 ,-0.16867564,-0.05898445,-0.00026883,0.00021732,-0.00029409,-0.0000419 3,0.00005261,-0.00004397,-0.05176095,0.22005623,-0.00013819,0.00008780 ,-0.00007064,0.00023531,0.00013146,-0.00015052,0.00033211,0.00009221,- 0.00006232,-0.00107508,0.00021939,0.00443998,-0.00045559,-0.00008829,- 0.00002324,0.00009624,-0.00024300,-0.00014569,-0.00010268,-0.00007178, 0.00004052,-0.00000296,0.00001786,0.00003194,0.00000309,0.00000967,0.0 0003125,0.00095216,-0.00035887,-0.00019705,0.01807377,-0.06319647,-0.0 5894756,-0.00039615,-0.00003200,0.00011550,-0.00002119,0.00003268,0.00 001876,-0.01520666,0.06872337,0.06351717,-0.00058159,0.00011218,-0.000 11144,0.00152477,-0.00070307,0.00058676,-0.00306056,0.00360775,-0.0028 5812,-0.04540332,-0.00684277,-0.01537401,-0.00236540,-0.00363439,0.000 82172,-0.00127970,-0.00015861,-0.00001850,-0.00202344,-0.00145376,0.00 074619,0.00037104,0.00025782,-0.00000544,-0.00025657,0.00030968,-0.000 15266,0.01657756,-0.00972911,0.00244956,-0.17167231,0.02350251,-0.0988 4635,0.00038019,-0.00041117,0.00022836,0.00010400,-0.00027299,0.000144 99,-0.02304849,0.02187191,-0.00667512,0.29251207,0.00035711,0.00011366 ,-0.00000413,-0.00140477,0.00035155,-0.00013730,0.00475323,-0.00207014 ,0.00144918,-0.01312304,0.00589787,-0.00735111,-0.00110740,-0.00044576 ,-0.00011325,-0.00062979,0.00053765,-0.00015777,-0.00245623,-0.0001089 4,0.00165728,-0.00006524,-0.00004004,-0.00006016,0.00023691,0.00008989 ,-0.00002817,-0.00618752,-0.02876716,0.00306241,0.01872830,-0.05158473 ,0.01588168,-0.00027596,-0.00033105,0.00002031,0.00016190,-0.00006427, 0.00007050,0.03112013,-0.01763487,0.01261808,-0.08052537,0.23380252,-0 .00019935,-0.00006397,0.00003284,0.00061739,-0.00027410,0.00016169,-0. 00127208,0.00096176,-0.00115581,-0.01077769,-0.00368873,0.00210594,-0. 00016596,-0.00071111,0.00057524,-0.00012037,-0.00005394,0.00005870,0.0 0000130,0.00002963,-0.00025022,0.00012291,0.00007697,-0.00001955,-0.00 007989,0.00007137,-0.00012410,0.00517870,0.00648128,0.00390932,-0.0937 7173,0.01392328,-0.09956040,0.00023779,-0.00003278,-0.00008636,0.00002 133,-0.00007576,-0.00002654,-0.00098370,0.00306363,0.00558939,0.134274 10,-0.00705878,0.14674348,-0.00005241,0.00006425,0.00005461,0.00010150 ,-0.00029153,0.00036964,0.00078494,0.00034813,-0.00063424,-0.00037066, 0.00041560,0.00023948,0.00001282,0.00020580,0.00010487,-0.00023766,0.0 0001588,0.00001707,-0.00009202,0.00051592,-0.00118442,0.00015887,0.000 09551,-0.00005100,0.00001107,0.00011500,-0.00023257,0.00378784,0.00195 354,0.02582670,-0.00124365,-0.00090795,-0.00045866,0.00002761,-0.00020 024,-0.00002782,0.00020482,-0.00007338,0.00001764,0.00070760,-0.000292 34,0.00046365,0.00624603,0.00673719,0.01041521,0.03243203,0.00023601,0 .00009550,0.00009673,-0.00002504,0.00016173,0.00017862,0.00028092,0.00 057568,-0.00077451,0.00013935,0.00001062,-0.00019319,0.00003897,0.0001 3816,0.00000051,0.00011416,0.00019626,-0.00001745,0.00065189,-0.000850 51,-0.00142320,-0.00007646,-0.00012008,-0.00002017,0.00011809,-0.00024 069,-0.00005746,-0.00032910,0.00439368,0.00919898,-0.00238724,0.000546 11,-0.00074912,-0.00005747,-0.00000699,-0.00001293,-0.00004835,0.00001 039,-0.00004767,-0.00061155,0.00035939,-0.00019535,0.00694194,-0.01670 998,-0.01849023,-0.00888684,0.05375921,0.00016356,0.00009257,0.0001784 8,0.00113463,0.00021602,0.00047153,-0.00351550,0.00185488,-0.00293656, 0.00102652,-0.00053745,0.00093801,-0.00021175,0.00011454,0.00008455,0. 00067139,0.00003583,0.00022913,0.00055294,-0.00261324,-0.00117257,-0.0 0014639,-0.00023649,-0.00003148,-0.00010603,-0.00041134,-0.00004804,0. 01694292,0.00458876,-0.01904474,-0.00358626,-0.00345071,-0.00514038,-0 .00001394,0.00018111,-0.00026667,-0.00033505,0.00009845,-0.00021559,0. 00156593,0.00034560,0.00116459,0.01075872,-0.01294160,0.00060232,-0.04 793584,0.11259736,0.43993191,-0.00003534,-0.00029295,-0.00032779,-0.00 110675,0.00168389,-0.00078377,-0.03464044,-0.00998990,0.00565666,-0.00 017427,0.00086214,0.00048270,0.00008527,-0.00059257,0.00001818,0.00081 409,-0.00005004,0.00016206,-0.00158312,-0.01344526,0.00385770,-0.00040 575,-0.00029317,0.00002153,0.00010127,-0.00030061,0.00034500,-0.112884 59,-0.02958662,0.00785292,-0.02162190,0.03373068,0.00131846,0.00014473 ,0.00049410,-0.00014707,-0.00052762,0.00018763,-0.00016233,-0.00460856 ,0.00182295,-0.00365854,-0.05652058,0.03507077,-0.01263633,-0.03950400 ,0.00575256,0.02142319,0.27435737,-0.00062562,0.00001586,-0.00021468,0 .00236972,-0.00072418,0.00058879,-0.01163846,0.00477968,-0.00234576,-0 .00055048,-0.00018986,-0.00052610,-0.00105227,-0.00138481,0.00035163,0 .00003198,-0.00061073,0.00016086,-0.01799081,-0.02173522,0.01032994,0. 00021383,0.00015238,0.00007593,-0.00055344,0.00023998,0.00010038,-0.03 164178,-0.04669343,0.00579475,0.04080332,-0.02444245,0.01070758,0.0002 8991,0.00017302,0.00008665,-0.00018299,-0.00001447,0.00000271,0.001430 64,-0.00090310,0.00046193,0.04234237,-0.12409686,-0.00441531,0.0034434 6,-0.04218091,-0.10034819,-0.02206700,0.25468392,-0.00019756,-0.000338 39,-0.00022672,-0.00226720,0.00017792,-0.00124961,0.00632300,-0.002832 82,0.00763224,-0.00222690,0.00018937,-0.00068978,0.00043230,0.00008997 ,-0.00037831,-0.00060963,0.00001931,-0.00032154,0.00138932,0.00773686, 0.00527413,0.00003949,0.00024887,0.00007125,0.00017688,0.00043766,0.00 032268,0.01642149,0.00898937,-0.04318474,0.00121242,0.01378018,0.00760 839,-0.00007465,-0.00014773,0.00036693,0.00029598,-0.00006115,0.000270 79,-0.00332743,0.00013410,-0.00194860,-0.01007414,-0.01244549,-0.02931 508,0.01202621,-0.10149176,-0.41450575,-0.03600984,0.07065756,0.489830 52,0.00017696,-0.00033534,0.00018668,-0.00021817,-0.00047879,-0.000657 73,-0.00073916,-0.00002429,0.00007285,-0.01072506,-0.01207023,0.020431 95,-0.00162694,-0.00063189,0.00012793,0.00037219,0.00034302,-0.0003636 8,-0.00003544,-0.00001740,0.00001717,0.00000378,0.00005464,0.00006991, -0.00003724,-0.00001798,0.00002836,0.00000369,0.00021248,0.00005207,-0 .04083704,-0.00299454,0.04778061,-0.00045591,-0.00000992,0.00016129,-0 .00001134,0.00002591,0.00003208,0.00165910,0.00234713,0.00767774,-0.01 046720,0.00865769,-0.03011452,0.00038178,-0.00058927,0.00049428,0.0005 3003,-0.00172384,-0.00282031,0.06199108,0.00007872,0.00001209,-0.00000 739,0.00019727,-0.00048841,-0.00043614,-0.00133351,-0.00025985,-0.0001 9769,-0.01486070,-0.00665542,0.01957879,-0.00021185,-0.00045001,0.0003 6496,0.00004293,-0.00019583,-0.00053811,-0.00000758,-0.00003477,0.0000 2832,-0.00003880,0.00002180,0.00009449,-0.00005449,0.00000654,0.000051 47,0.00022299,0.00024782,-0.00017809,-0.00174323,-0.03429745,0.0118170 1,0.00002898,0.00021862,0.00016601,-0.00002636,0.00000799,0.00003496,0 .00587583,-0.00063329,-0.01829417,0.00407091,0.00130105,0.01132410,-0. 00098370,0.00066883,-0.00046653,0.00151815,-0.00068667,0.00289406,0.00 721862,0.04124925,-0.00015872,-0.00017391,0.00003816,0.00006830,-0.000 01151,0.00001397,-0.00018738,-0.00026591,0.00001701,0.01413370,0.01053 270,-0.00965628,-0.00024020,-0.00000695,-0.00022884,0.00003120,0.00022 144,0.00010084,-0.00000795,0.00003394,0.00001354,0.00009153,0.00006898 ,-0.00001811,-0.00002470,0.00003403,-0.00000707,0.00009194,-0.00024652 ,-0.00003594,0.04088610,0.01378528,-0.19014043,0.00011153,-0.00013618, 0.00015217,0.00003848,-0.00003337,0.00005155,0.00612247,-0.00605424,-0 .01353707,-0.01664729,0.00743557,-0.02925424,-0.00025187,0.00027320,-0 .00177107,-0.00093760,0.00078490,0.00093938,-0.04314931,-0.02630749,0. 24338865,0.00015458,0.00004982,0.00066925,-0.00152494,-0.00001361,-0.0 0012469,-0.00885434,0.00140688,-0.02765381,-0.00061587,0.00010409,-0.0 0035375,-0.00041160,0.00022189,0.00071538,-0.00000891,0.00022705,-0.00 005696,0.00410890,0.00167691,0.00199463,-0.00000833,-0.00006109,-0.000 06757,-0.00012776,-0.00016887,-0.00039461,-0.03087709,-0.00013571,-0.0 0251013,0.00030300,0.00012919,0.00016492,-0.00000092,0.00003190,-0.000 07511,0.00003338,-0.00005329,-0.00011351,-0.00010433,-0.00000264,-0.00 010185,-0.00103532,-0.00004911,-0.00074710,-0.00335611,-0.00126302,0.0 0111564,-0.00242206,-0.00289756,0.01929225,0.00003471,0.00000558,0.000 02995,0.04471309,0.00021453,-0.00018649,-0.00011409,-0.00023176,-0.000 26560,0.00022113,0.00366521,0.00476062,0.00743920,0.00066241,-0.000417 87,0.00010935,-0.00016350,-0.00020586,-0.00019711,-0.00001325,0.000106 23,-0.00006832,0.00089174,-0.00813901,-0.02139557,0.00002394,0.0000227 1,0.00001203,-0.00032357,0.00014182,-0.00010187,0.00038415,-0.03504531 ,-0.02340064,0.00012600,-0.00024150,0.00022999,-0.00000995,0.00001786, 0.00005379,0.00002702,0.00000019,0.00004771,-0.00001392,-0.00003537,0. 00008536,0.00071441,-0.00024244,-0.00106634,-0.00227420,-0.00080762,0. 00088416,-0.00450495,0.00362122,0.01195921,0.00003366,-0.00003128,0.00 006602,0.00079150,0.03694808,-0.00005473,0.00024877,0.00018659,0.00011 509,0.00000218,-0.00037032,-0.01911945,0.00307798,-0.02170705,0.000132 06,-0.00008098,0.00003024,-0.00012960,0.00001205,0.00022094,0.00015094 ,-0.00002507,0.00001060,0.00035766,-0.00959713,-0.00894359,-0.00004301 ,-0.00006621,0.00004187,-0.00002982,-0.00016518,0.00011108,-0.00482947 ,-0.02579343,-0.20824323,-0.00020304,-0.00003988,-0.00041327,0.0000088 4,0.00005023,-0.00000972,-0.00007004,0.00001401,-0.00005026,0.00000631 ,0.00007856,0.00013387,0.00075191,-0.00189389,0.00001225,0.00124160,0. 00112762,0.00152972,0.01352430,0.00774269,-0.02049084,-0.00002711,0.00 007161,-0.00006659,0.00821786,0.02523613,0.25801797||-0.00003453,0.000 04108,-0.00003185,0.00006684,0.00001256,0.00000986,-0.00001783,-0.0000 3277,0.00001315,-0.00003346,0.00004232,-0.00001002,0.00005792,-0.00000 723,0.00000963,-0.00001899,-0.00005442,0.00002097,-0.00001049,-0.00000 528,0.00000469,0.00000578,-0.00000301,0.00000607,-0.00001139,0.0000016 2,0.00000360,0.00001203,0.00001400,-0.00002739,0.00000592,-0.00003591, -0.00000033,-0.00000607,0.00000182,-0.00000512,0.00000371,0.00000642,- 0.00000592,-0.00000057,0.00001485,-0.00000050,-0.00003150,0.00005890,0 .00002274,0.00000387,-0.00000912,-0.00003361,0.00000270,-0.00005474,0. 00002405,0.00000004,0.00001401,-0.00000863,0.00000601,-0.00000512,0.00 000863|||@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:10:13 2018.