Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4288. 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=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Exo_Product_PM6Opt.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 -9.18565 -0.12179 2.59969 C -10.37526 0.4347 2.30162 C -11.45705 -0.32694 1.6531 C -11.18558 -1.75415 1.33394 C -9.8583 -2.28305 1.69389 C -8.91951 -1.52095 2.28682 H -8.38806 0.44338 3.07892 H -10.5885 1.4791 2.52948 H -9.67368 -3.33022 1.45405 H -7.93957 -1.91438 2.55171 C -12.09131 -2.55186 0.7433 H -13.07961 -2.22538 0.45518 C -12.62795 0.27006 1.37441 H -12.83603 1.30471 1.6014 H -11.90537 -3.58864 0.50698 H -13.45867 -0.23215 0.90115 O -11.27225 -0.07981 3.55929 S -11.0031 -1.48759 3.2346 O -12.19059 -2.07903 2.57849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 estimate D2E/DX2 ! ! R2 R(1,6) 1.4582 estimate D2E/DX2 ! ! R3 R(1,7) 1.0887 estimate D2E/DX2 ! ! R4 R(2,3) 1.4734 estimate D2E/DX2 ! ! R5 R(2,8) 1.09 estimate D2E/DX2 ! ! R6 R(2,17) 1.6282 estimate D2E/DX2 ! ! R7 R(3,4) 1.4875 estimate D2E/DX2 ! ! R8 R(3,13) 1.3435 estimate D2E/DX2 ! ! R9 R(4,5) 1.4734 estimate D2E/DX2 ! ! R10 R(4,11) 1.3437 estimate D2E/DX2 ! ! R11 R(5,6) 1.3467 estimate D2E/DX2 ! ! R12 R(5,9) 1.09 estimate D2E/DX2 ! ! R13 R(5,18) 2.0778 estimate D2E/DX2 ! ! R14 R(6,10) 1.0887 estimate D2E/DX2 ! ! R15 R(11,12) 1.08 estimate D2E/DX2 ! ! R16 R(11,15) 1.0795 estimate D2E/DX2 ! ! R17 R(13,14) 1.0795 estimate D2E/DX2 ! ! R18 R(13,16) 1.0799 estimate D2E/DX2 ! ! R19 R(17,18) 1.4696 estimate D2E/DX2 ! ! R20 R(18,19) 1.48 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6778 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.0099 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.3122 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.1657 estimate D2E/DX2 ! ! A5 A(1,2,8) 121.4967 estimate D2E/DX2 ! ! A6 A(1,2,17) 100.6671 estimate D2E/DX2 ! ! A7 A(3,2,8) 116.3376 estimate D2E/DX2 ! ! A8 A(3,2,17) 76.8301 estimate D2E/DX2 ! ! A9 A(8,2,17) 91.9216 estimate D2E/DX2 ! ! A10 A(2,3,4) 117.1573 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.0978 estimate D2E/DX2 ! ! A12 A(4,3,13) 122.7449 estimate D2E/DX2 ! ! A13 A(3,4,5) 117.1554 estimate D2E/DX2 ! ! A14 A(3,4,11) 122.7464 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.0982 estimate D2E/DX2 ! ! A16 A(4,5,6) 122.1659 estimate D2E/DX2 ! ! A17 A(4,5,9) 116.3371 estimate D2E/DX2 ! ! A18 A(4,5,18) 63.0893 estimate D2E/DX2 ! ! A19 A(6,5,9) 121.497 estimate D2E/DX2 ! ! A20 A(6,5,18) 80.8488 estimate D2E/DX2 ! ! A21 A(9,5,18) 128.6284 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.6779 estimate D2E/DX2 ! ! A23 A(1,6,10) 117.312 estimate D2E/DX2 ! ! A24 A(5,6,10) 122.0101 estimate D2E/DX2 ! ! A25 A(4,11,12) 123.6858 estimate D2E/DX2 ! ! A26 A(4,11,15) 123.3868 estimate D2E/DX2 ! ! A27 A(12,11,15) 112.9275 estimate D2E/DX2 ! ! A28 A(3,13,14) 123.3844 estimate D2E/DX2 ! ! A29 A(3,13,16) 123.6868 estimate D2E/DX2 ! ! A30 A(14,13,16) 112.9288 estimate D2E/DX2 ! ! A31 A(2,17,18) 91.7851 estimate D2E/DX2 ! ! A32 A(5,18,17) 129.1592 estimate D2E/DX2 ! ! A33 A(5,18,19) 87.7281 estimate D2E/DX2 ! ! A34 A(17,18,19) 109.5 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0003 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9998 estimate D2E/DX2 ! ! D3 D(6,1,2,17) 81.0587 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -179.9996 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 0.0003 estimate D2E/DX2 ! ! D6 D(7,1,2,17) -98.9412 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0003 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -179.9997 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.9997 estimate D2E/DX2 ! ! D10 D(7,1,6,10) 0.0002 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.0008 estimate D2E/DX2 ! ! D12 D(1,2,3,13) 179.999 estimate D2E/DX2 ! ! D13 D(8,2,3,4) 179.9992 estimate D2E/DX2 ! ! D14 D(8,2,3,13) -0.001 estimate D2E/DX2 ! ! D15 D(17,2,3,4) -94.4406 estimate D2E/DX2 ! ! D16 D(17,2,3,13) 85.5591 estimate D2E/DX2 ! ! D17 D(1,2,17,18) -58.4142 estimate D2E/DX2 ! ! D18 D(3,2,17,18) 62.4023 estimate D2E/DX2 ! ! D19 D(8,2,17,18) 179.0209 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 0.0007 estimate D2E/DX2 ! ! D21 D(2,3,4,11) -179.9995 estimate D2E/DX2 ! ! D22 D(13,3,4,5) -179.999 estimate D2E/DX2 ! ! D23 D(13,3,4,11) 0.0008 estimate D2E/DX2 ! ! D24 D(2,3,13,14) -0.0004 estimate D2E/DX2 ! ! D25 D(2,3,13,16) -179.9918 estimate D2E/DX2 ! ! D26 D(4,3,13,14) 179.9994 estimate D2E/DX2 ! ! D27 D(4,3,13,16) 0.008 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.0002 estimate D2E/DX2 ! ! D29 D(3,4,5,9) 179.9998 estimate D2E/DX2 ! ! D30 D(3,4,5,18) 58.0012 estimate D2E/DX2 ! ! D31 D(11,4,5,6) -180.0 estimate D2E/DX2 ! ! D32 D(11,4,5,9) 0.0 estimate D2E/DX2 ! ! D33 D(11,4,5,18) -121.9986 estimate D2E/DX2 ! ! D34 D(3,4,11,12) 0.0024 estimate D2E/DX2 ! ! D35 D(3,4,11,15) 179.9958 estimate D2E/DX2 ! ! D36 D(5,4,11,12) -179.9978 estimate D2E/DX2 ! ! D37 D(5,4,11,15) -0.0044 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -0.0004 estimate D2E/DX2 ! ! D39 D(4,5,6,10) 179.9997 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 179.9996 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -0.0003 estimate D2E/DX2 ! ! D42 D(18,5,6,1) -49.9943 estimate D2E/DX2 ! ! D43 D(18,5,6,10) 130.0058 estimate D2E/DX2 ! ! D44 D(4,5,18,17) -75.8474 estimate D2E/DX2 ! ! D45 D(4,5,18,19) 37.6388 estimate D2E/DX2 ! ! D46 D(6,5,18,17) 57.5049 estimate D2E/DX2 ! ! D47 D(6,5,18,19) 170.9911 estimate D2E/DX2 ! ! D48 D(9,5,18,17) -179.2194 estimate D2E/DX2 ! ! D49 D(9,5,18,19) -65.7332 estimate D2E/DX2 ! ! D50 D(2,17,18,5) 0.3218 estimate D2E/DX2 ! ! D51 D(2,17,18,19) -103.2202 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.185652 -0.121787 2.599692 2 6 0 -10.375263 0.434696 2.301621 3 6 0 -11.457047 -0.326937 1.653099 4 6 0 -11.185580 -1.754155 1.333937 5 6 0 -9.858296 -2.283052 1.693894 6 6 0 -8.919507 -1.520947 2.286823 7 1 0 -8.388061 0.443377 3.078925 8 1 0 -10.588501 1.479100 2.529476 9 1 0 -9.673684 -3.330217 1.454046 10 1 0 -7.939574 -1.914383 2.551705 11 6 0 -12.091309 -2.551863 0.743296 12 1 0 -13.079607 -2.225383 0.455181 13 6 0 -12.627951 0.270059 1.374408 14 1 0 -12.836026 1.304712 1.601397 15 1 0 -11.905369 -3.588637 0.506983 16 1 0 -13.458674 -0.232151 0.901155 17 8 0 -11.272252 -0.079807 3.559289 18 16 0 -11.003101 -1.487593 3.234603 19 8 0 -12.190586 -2.079029 2.578491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346735 0.000000 3 C 2.469284 1.473405 0.000000 4 C 2.875147 2.526676 1.487451 0.000000 5 C 2.438029 2.832444 2.526669 1.473426 0.000000 6 C 1.458207 2.438028 2.875131 2.469305 1.346735 7 H 1.088681 2.133834 3.470596 3.962353 3.393128 8 H 2.129732 1.090032 2.187276 3.498536 3.922395 9 H 3.441614 3.922393 3.498528 2.187287 1.090029 10 H 2.183670 3.393125 3.962335 3.470618 2.133835 11 C 4.218331 3.780572 2.486026 1.343704 2.441771 12 H 4.918021 4.218866 2.769802 2.140469 3.451750 13 C 3.674818 2.441604 1.343535 2.485863 3.780401 14 H 4.044345 2.702332 2.136945 3.485997 4.663420 15 H 4.878046 4.663599 3.486153 2.137118 2.702557 16 H 4.599557 3.451581 2.140307 2.769612 4.218691 17 O 2.297061 1.628199 1.931006 2.786242 3.214539 18 S 2.360436 2.227068 2.013540 1.927923 2.077768 19 O 3.586206 3.113016 2.112879 1.632328 2.502741 6 7 8 9 10 6 C 0.000000 7 H 2.183673 0.000000 8 H 3.441614 2.493301 0.000000 9 H 2.129733 4.305006 5.012282 0.000000 10 H 1.088679 2.457262 4.305002 2.493307 0.000000 11 C 3.674996 5.304778 4.658061 2.637406 4.573142 12 H 4.599736 6.001409 4.922550 3.717351 5.559863 13 C 4.218147 4.572973 2.637293 4.657899 5.304592 14 H 4.877836 4.765435 2.437849 5.612903 5.936405 15 H 4.044570 5.936621 5.613072 2.438057 4.765663 16 H 4.917836 5.559688 3.717217 4.922382 6.001224 17 O 3.038332 2.970358 1.989528 4.189586 3.935434 18 S 2.289271 3.254429 3.077396 2.886693 3.167601 19 O 3.331139 4.590442 3.902481 3.027316 4.254283 11 12 13 14 15 11 C 0.000000 12 H 1.079968 0.000000 13 C 2.941008 2.697443 0.000000 14 H 4.020461 3.719504 1.079503 0.000000 15 H 1.079499 1.799994 4.020458 5.099875 0.000000 16 H 2.697345 2.077392 1.079946 1.799994 3.719425 17 O 3.835588 4.183959 2.595001 2.862800 4.693538 18 S 2.919500 3.547027 3.031469 3.718056 3.559268 19 O 1.897728 2.306561 2.675691 3.580644 2.579033 16 17 18 19 16 H 0.000000 17 O 3.445189 0.000000 18 S 3.612611 1.469600 0.000000 19 O 2.798654 2.408773 1.480000 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 1.981266 0.104729 -0.578603 2 6 0 1.053286 1.077758 -0.654504 3 6 0 -0.391100 0.787531 -0.633585 4 6 0 -0.795286 -0.639755 -0.524032 5 6 0 0.283664 -1.640126 -0.445873 6 6 0 1.585047 -1.294500 -0.471191 7 1 0 3.047916 0.322067 -0.594278 8 1 0 1.334444 2.127815 -0.735132 9 1 0 -0.027481 -2.681741 -0.365936 10 1 0 2.380238 -2.035809 -0.413273 11 6 0 -2.080419 -1.031088 -0.495175 12 1 0 -2.915722 -0.348635 -0.548630 13 6 0 -1.281139 1.790927 -0.711767 14 1 0 -0.999419 2.829965 -0.791522 15 1 0 -2.385343 -2.063595 -0.416002 16 1 0 -2.351091 1.644704 -0.701439 17 8 0 0.663813 1.246069 0.917442 18 16 0 0.262063 -0.164090 1.016307 19 8 0 -1.214870 -0.258844 1.006769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7744899 1.4868679 1.1715739 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 374.4363284148 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) = 0.352569615979 A.U. after 24 cycles NFock= 23 Conv=0.78D-08 -V/T= 1.0100 ********************************************************************** 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 -- -1.34929 -1.15862 -1.08714 -1.03193 -0.97917 Alpha occ. eigenvalues -- -0.92256 -0.86639 -0.81588 -0.76174 -0.72354 Alpha occ. eigenvalues -- -0.64549 -0.63916 -0.62249 -0.59139 -0.58390 Alpha occ. eigenvalues -- -0.56773 -0.54135 -0.52160 -0.51718 -0.50135 Alpha occ. eigenvalues -- -0.49181 -0.46238 -0.45216 -0.43241 -0.40705 Alpha occ. eigenvalues -- -0.37390 -0.34200 -0.31325 -0.28483 Alpha virt. eigenvalues -- -0.04010 -0.01235 0.01877 0.03187 0.04648 Alpha virt. eigenvalues -- 0.05374 0.08640 0.11148 0.11979 0.12947 Alpha virt. eigenvalues -- 0.16068 0.17566 0.18510 0.19272 0.19846 Alpha virt. eigenvalues -- 0.20598 0.21201 0.21477 0.21953 0.22193 Alpha virt. eigenvalues -- 0.22591 0.23040 0.23957 0.24050 0.24250 Alpha virt. eigenvalues -- 0.24603 0.25098 0.27874 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.584629 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.790373 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.196907 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.789763 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.462957 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.895836 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810940 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842606 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.808960 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866279 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.348528 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830102 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 4.233078 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846690 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835033 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842098 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.578970 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.891702 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.544551 Mulliken charges: 1 1 C -0.584629 2 C 0.209627 3 C -0.196907 4 C 0.210237 5 C -0.462957 6 C 0.104164 7 H 0.189060 8 H 0.157394 9 H 0.191040 10 H 0.133721 11 C -0.348528 12 H 0.169898 13 C -0.233078 14 H 0.153310 15 H 0.164967 16 H 0.157902 17 O -0.578970 18 S 1.108298 19 O -0.544551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.395569 2 C 0.367021 3 C -0.196907 4 C 0.210237 5 C -0.271917 6 C 0.237885 11 C -0.013663 13 C 0.078134 17 O -0.578970 18 S 1.108298 19 O -0.544551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5344 Y= -0.4499 Z= -0.4222 Tot= 0.8162 N-N= 3.744363284148D+02 E-N=-6.749701271526D+02 KE=-3.522203178502D+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 0.112719110 -0.050061047 -0.012880032 2 6 -0.033146276 0.078965638 -0.005778477 3 6 -0.025190561 0.088874268 -0.163582734 4 6 0.049840327 0.003912635 -0.154657324 5 6 0.005620590 -0.039041087 -0.038413499 6 6 0.050794855 0.065481045 0.005984740 7 1 -0.001395325 -0.000466597 -0.002194747 8 1 0.006603813 0.016760715 -0.012853478 9 1 -0.000005359 -0.000490449 -0.002075376 10 1 0.001659279 -0.000498602 0.000514131 11 6 -0.028349570 -0.034513392 -0.070875080 12 1 -0.001437655 -0.000147700 -0.001684292 13 6 -0.005906285 0.008028978 -0.014359541 14 1 0.000334299 0.001089355 0.000556484 15 1 0.000064804 -0.000422910 0.000902262 16 1 -0.001239268 -0.001688575 0.000928611 17 8 -0.015905893 0.074083434 0.098874476 18 16 -0.023262461 -0.134494174 0.270567895 19 8 -0.091798425 -0.075371533 0.101025983 ------------------------------------------------------------------- Cartesian Forces: Max 0.270567895 RMS 0.064058705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.272972354 RMS 0.068250678 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01133 0.01443 0.01471 0.01912 0.02083 Eigenvalues --- 0.02422 0.02503 0.02833 0.02833 0.02836 Eigenvalues --- 0.02836 0.03281 0.03892 0.03907 0.04860 Eigenvalues --- 0.07772 0.10621 0.11513 0.13699 0.15056 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18865 0.19678 0.20779 0.22448 Eigenvalues --- 0.22829 0.25000 0.25000 0.28735 0.32933 Eigenvalues --- 0.33999 0.34809 0.34809 0.34949 0.34966 Eigenvalues --- 0.34966 0.35998 0.36001 0.36054 0.36055 Eigenvalues --- 0.50658 0.53259 0.56383 0.56420 0.76425 Eigenvalues --- 0.83701 RFO step: Lambda=-6.17549062D-01 EMin= 1.13311868D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.09263816 RMS(Int)= 0.00448473 Iteration 2 RMS(Cart)= 0.00638977 RMS(Int)= 0.00105076 Iteration 3 RMS(Cart)= 0.00003751 RMS(Int)= 0.00105054 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00105054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54496 0.07481 0.00000 0.02657 0.02688 2.57184 R2 2.75561 -0.05486 0.00000 -0.02377 -0.02367 2.73194 R3 2.05731 -0.00223 0.00000 -0.00097 -0.00097 2.05633 R4 2.78433 0.12167 0.00000 0.05088 0.04888 2.83321 R5 2.05986 0.01208 0.00000 0.00529 0.00529 2.06515 R6 3.07685 0.15465 0.00000 0.08377 0.08410 3.16095 R7 2.81088 0.09892 0.00000 0.04112 0.03921 2.85009 R8 2.53891 0.01191 0.00000 0.00426 0.00426 2.54317 R9 2.78437 0.04599 0.00000 0.01970 0.02002 2.80439 R10 2.53923 0.07236 0.00000 0.02588 0.02588 2.56511 R11 2.54496 0.06128 0.00000 0.02208 0.02187 2.56683 R12 2.05986 0.00093 0.00000 0.00041 0.00041 2.06026 R13 3.92641 0.27297 0.00000 0.15288 0.15374 4.08015 R14 2.05731 0.00180 0.00000 0.00079 0.00079 2.05809 R15 2.04084 0.00172 0.00000 0.00074 0.00074 2.04159 R16 2.03996 0.00022 0.00000 0.00009 0.00009 2.04005 R17 2.03996 0.00110 0.00000 0.00047 0.00047 2.04044 R18 2.04080 0.00133 0.00000 0.00058 0.00058 2.04138 R19 2.77714 0.13150 0.00000 0.03907 0.04090 2.81804 R20 2.79679 0.05899 0.00000 0.01713 0.01713 2.81393 A1 2.10623 -0.01042 0.00000 -0.00706 -0.00766 2.09856 A2 2.12947 0.00479 0.00000 0.00330 0.00360 2.13308 A3 2.04748 0.00563 0.00000 0.00376 0.00406 2.05154 A4 2.13219 0.00626 0.00000 0.00668 0.00762 2.13981 A5 2.12052 -0.00621 0.00000 -0.00432 -0.00468 2.11584 A6 1.75697 -0.11645 0.00000 -0.06184 -0.06304 1.69393 A7 2.03047 -0.00005 0.00000 -0.00236 -0.00358 2.02690 A8 1.34094 0.17387 0.00000 0.09647 0.09616 1.43710 A9 1.60433 0.00335 0.00000 0.00340 0.00442 1.60876 A10 2.04478 -0.00621 0.00000 -0.00414 -0.00537 2.03941 A11 2.09610 0.00445 0.00000 0.00273 0.00333 2.09944 A12 2.14230 0.00175 0.00000 0.00141 0.00202 2.14432 A13 2.04475 -0.05281 0.00000 -0.02476 -0.02359 2.02116 A14 2.14233 0.03457 0.00000 0.01635 0.01577 2.15810 A15 2.09611 0.01824 0.00000 0.00840 0.00782 2.10392 A16 2.13220 0.04606 0.00000 0.02188 0.02129 2.15349 A17 2.03047 -0.02747 0.00000 -0.00879 -0.00909 2.02137 A18 1.10112 0.20316 0.00000 0.11167 0.11350 1.21462 A19 2.12052 -0.01859 0.00000 -0.01310 -0.01359 2.10693 A20 1.41108 -0.04607 0.00000 -0.02551 -0.02749 1.38359 A21 2.24499 -0.05938 0.00000 -0.02909 -0.03012 2.21487 A22 2.10623 0.01712 0.00000 0.00739 0.00623 2.11245 A23 2.04748 -0.00874 0.00000 -0.00379 -0.00323 2.04426 A24 2.12948 -0.00838 0.00000 -0.00360 -0.00303 2.12645 A25 2.15872 0.00163 0.00000 0.00089 0.00089 2.15961 A26 2.15351 -0.00119 0.00000 -0.00065 -0.00065 2.15286 A27 1.97096 -0.00044 0.00000 -0.00024 -0.00024 1.97072 A28 2.15346 -0.00037 0.00000 -0.00020 -0.00020 2.15327 A29 2.15874 -0.00056 0.00000 -0.00030 -0.00030 2.15844 A30 1.97098 0.00092 0.00000 0.00050 0.00050 1.97148 A31 1.60195 0.09824 0.00000 0.05427 0.05524 1.65719 A32 2.25425 -0.19004 0.00000 -0.09910 -0.09825 2.15601 A33 1.53114 0.17445 0.00000 0.09029 0.09064 1.62178 A34 1.91114 -0.03546 0.00000 -0.01245 -0.00780 1.90333 D1 0.00000 -0.05910 0.00000 -0.03882 -0.03875 -0.03875 D2 -3.14159 0.00339 0.00000 0.00124 0.00091 -3.14067 D3 1.41474 0.07680 0.00000 0.03856 0.03693 1.45167 D4 -3.14159 -0.06797 0.00000 -0.04087 -0.04040 3.10120 D5 0.00001 -0.00549 0.00000 -0.00081 -0.00073 -0.00072 D6 -1.72685 0.06793 0.00000 0.03652 0.03529 -1.69156 D7 0.00001 -0.00067 0.00000 0.00032 0.00018 0.00019 D8 -3.14159 -0.01960 0.00000 -0.00810 -0.00790 3.13370 D9 -3.14159 0.00780 0.00000 0.00227 0.00175 -3.13984 D10 0.00000 -0.01113 0.00000 -0.00614 -0.00633 -0.00633 D11 -0.00001 0.04722 0.00000 0.03140 0.03154 0.03153 D12 3.14157 0.03881 0.00000 0.02612 0.02590 -3.11571 D13 3.14158 -0.01223 0.00000 -0.00671 -0.00624 3.13534 D14 -0.00002 -0.02064 0.00000 -0.01199 -0.01189 -0.01190 D15 -1.64830 0.08112 0.00000 0.04749 0.04791 -1.60039 D16 1.49329 0.07271 0.00000 0.04221 0.04227 1.53555 D17 -1.01952 -0.02548 0.00000 -0.01307 -0.01155 -1.03107 D18 1.08912 0.01347 0.00000 0.01141 0.01057 1.09969 D19 3.12450 -0.00126 0.00000 0.00045 0.00117 3.12568 D20 0.00001 0.01963 0.00000 0.01149 0.01100 0.01101 D21 -3.14158 0.02025 0.00000 0.01181 0.01108 -3.13051 D22 -3.14158 0.02828 0.00000 0.01692 0.01680 -3.12477 D23 0.00001 0.02889 0.00000 0.01724 0.01688 0.01689 D24 -0.00001 0.00437 0.00000 0.00274 0.00295 0.00294 D25 -3.14145 0.00591 0.00000 0.00375 0.00395 -3.13750 D26 3.14158 -0.00452 0.00000 -0.00284 -0.00305 3.13853 D27 0.00014 -0.00299 0.00000 -0.00184 -0.00204 -0.00190 D28 0.00000 -0.07847 0.00000 -0.04932 -0.04928 -0.04928 D29 3.14159 0.01355 0.00000 0.00664 0.00725 -3.13434 D30 1.01231 0.01989 0.00000 0.00786 0.00512 1.01743 D31 -3.14159 -0.07906 0.00000 -0.04962 -0.04935 3.09224 D32 0.00000 0.01295 0.00000 0.00633 0.00718 0.00718 D33 -2.12928 0.01930 0.00000 0.00756 0.00504 -2.12423 D34 0.00004 0.00051 0.00000 0.00038 0.00050 0.00054 D35 3.14152 0.00045 0.00000 0.00034 0.00046 -3.14120 D36 -3.14155 0.00114 0.00000 0.00070 0.00058 -3.14098 D37 -0.00008 0.00108 0.00000 0.00066 0.00054 0.00046 D38 -0.00001 0.07093 0.00000 0.04468 0.04552 0.04552 D39 3.14159 0.09077 0.00000 0.05350 0.05398 -3.08761 D40 3.14159 -0.02578 0.00000 -0.01413 -0.01368 3.12791 D41 0.00000 -0.00594 0.00000 -0.00531 -0.00521 -0.00522 D42 -0.87257 -0.13400 0.00000 -0.07031 -0.07051 -0.94307 D43 2.26903 -0.11417 0.00000 -0.06149 -0.06205 2.20698 D44 -1.32379 0.09390 0.00000 0.05958 0.05704 -1.26674 D45 0.65692 0.13973 0.00000 0.09089 0.08712 0.74404 D46 1.00365 0.05163 0.00000 0.03196 0.03197 1.03562 D47 2.98436 0.09746 0.00000 0.06327 0.06205 3.04641 D48 -3.12797 -0.03182 0.00000 -0.01670 -0.01604 3.13918 D49 -1.14726 0.01401 0.00000 0.01461 0.01404 -1.13322 D50 0.00562 0.00700 0.00000 0.00015 -0.00111 0.00451 D51 -1.80153 -0.09908 0.00000 -0.05977 -0.06268 -1.86421 Item Value Threshold Converged? Maximum Force 0.272972 0.000450 NO RMS Force 0.068251 0.000300 NO Maximum Displacement 0.725358 0.001800 NO RMS Displacement 0.095117 0.001200 NO Predicted change in Energy=-2.492666D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.176662 -0.118108 2.591797 2 6 0 -10.382177 0.442147 2.300155 3 6 0 -11.478207 -0.313090 1.610122 4 6 0 -11.205844 -1.759397 1.280442 5 6 0 -9.877863 -2.277133 1.693632 6 6 0 -8.924814 -1.507102 2.279937 7 1 0 -8.372566 0.446400 3.059625 8 1 0 -10.589678 1.490617 2.528030 9 1 0 -9.678050 -3.320650 1.449136 10 1 0 -7.940348 -1.901203 2.528211 11 6 0 -12.094452 -2.566709 0.647078 12 1 0 -13.073462 -2.244135 0.323555 13 6 0 -12.642105 0.295900 1.317515 14 1 0 -12.846913 1.329767 1.552121 15 1 0 -11.894505 -3.601605 0.413760 16 1 0 -13.468394 -0.196201 0.825555 17 8 0 -11.188477 -0.081119 3.669101 18 16 0 -10.961170 -1.531247 3.405913 19 8 0 -12.240351 -2.151128 2.962335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360957 0.000000 3 C 2.509743 1.499270 0.000000 4 C 2.920797 2.562232 1.508202 0.000000 5 C 2.441264 2.831375 2.534865 1.484018 0.000000 6 C 1.445680 2.433903 2.897263 2.503146 1.358309 7 H 1.088165 2.148336 3.510398 4.007305 3.398453 8 H 2.142119 1.092829 2.210294 3.535353 3.924135 9 H 3.437054 3.921564 3.508832 2.190918 1.090244 10 H 2.170702 3.392024 3.985152 3.498642 2.142851 11 C 4.276807 3.836373 2.527056 1.357398 2.468278 12 H 4.984973 4.285565 2.815853 2.153741 3.477075 13 C 3.715439 2.468652 1.345788 2.507681 3.795128 14 H 4.080197 2.724399 2.139088 3.508540 4.673865 15 H 4.925979 4.711428 3.524049 2.149215 2.731144 16 H 4.641624 3.479464 2.142441 2.787407 4.239782 17 O 2.282400 1.672705 2.092164 2.919351 3.231511 18 S 2.417481 2.334998 2.230717 2.151637 2.159121 19 O 3.695492 3.258277 2.405770 2.013063 2.684555 6 7 8 9 10 6 C 0.000000 7 H 2.174640 0.000000 8 H 3.437971 2.507702 0.000000 9 H 2.132264 4.299840 5.014316 0.000000 10 H 1.089095 2.445496 4.303881 2.489747 0.000000 11 C 3.719624 5.362056 4.718497 2.655320 4.608486 12 H 4.645635 6.068235 4.997726 3.735591 5.597050 13 C 4.242090 4.613736 2.665549 4.677861 5.329124 14 H 4.894936 4.803403 2.464423 5.628381 5.955359 15 H 4.085171 5.982558 5.665989 2.462440 4.795584 16 H 4.947505 5.601024 3.745769 4.951539 6.030370 17 O 3.014528 2.929009 2.032476 4.207635 3.894185 18 S 2.327048 3.275954 3.168651 2.945732 3.167427 19 O 3.445755 4.660084 4.021897 3.197333 4.329082 11 12 13 14 15 11 C 0.000000 12 H 1.080362 0.000000 13 C 2.990642 2.761486 0.000000 14 H 4.070359 3.785958 1.079753 0.000000 15 H 1.079549 1.800223 4.070163 5.149891 0.000000 16 H 2.745702 2.145229 1.080251 1.800755 3.774053 17 O 4.016413 4.407321 2.790186 3.036876 4.846601 18 S 3.157163 3.804065 3.244289 3.895891 3.756391 19 O 2.356779 2.768732 2.975699 3.804373 2.952749 16 17 18 19 16 H 0.000000 17 O 3.646508 0.000000 18 S 3.837547 1.491243 0.000000 19 O 3.145736 2.427117 1.489066 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 1.932609 0.075330 -0.729605 2 6 0 1.018363 1.083467 -0.725302 3 6 0 -0.459146 0.833876 -0.675499 4 6 0 -0.904415 -0.604377 -0.586959 5 6 0 0.181221 -1.615263 -0.544385 6 6 0 1.499385 -1.300790 -0.636869 7 1 0 3.002067 0.262351 -0.803000 8 1 0 1.327768 2.129230 -0.795474 9 1 0 -0.140515 -2.655397 -0.487485 10 1 0 2.273103 -2.067111 -0.652431 11 6 0 -2.205944 -0.987703 -0.546818 12 1 0 -3.036054 -0.296840 -0.575234 13 6 0 -1.323088 1.865368 -0.703321 14 1 0 -1.013463 2.898005 -0.763824 15 1 0 -2.519247 -2.018821 -0.483073 16 1 0 -2.396399 1.748766 -0.666585 17 8 0 0.831067 1.183878 0.933849 18 16 0 0.379543 -0.227850 1.098040 19 8 0 -1.081550 -0.240633 1.385029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6016351 1.3435012 1.1535724 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 366.2172178317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Exo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999205 -0.013292 -0.034958 0.013817 Ang= -4.57 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) = 0.166057575239 A.U. after 19 cycles NFock= 18 Conv=0.68D-08 -V/T= 1.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.086835884 -0.037806971 -0.020206002 2 6 -0.044556618 0.042521004 -0.000825956 3 6 -0.012733408 0.027062321 -0.087404944 4 6 0.005630445 -0.001620360 -0.085744280 5 6 -0.013260670 -0.016598021 -0.017713652 6 6 0.036993550 0.053318995 -0.002908293 7 1 -0.001976354 0.000503454 -0.001949094 8 1 0.004690406 0.011244898 -0.011268185 9 1 -0.001139276 -0.001082380 0.000027715 10 1 0.001023205 -0.001486839 0.000590653 11 6 0.010186748 0.008031068 -0.010558648 12 1 0.000586523 0.000484161 0.002318159 13 6 0.006000880 -0.000304413 -0.005716350 14 1 0.000399574 0.000768547 0.000411502 15 1 0.000568227 0.000882779 0.001256618 16 1 -0.000784378 -0.001880167 0.001337676 17 8 -0.002435419 0.041923949 0.050758699 18 16 -0.071040158 -0.108666237 0.133017217 19 8 -0.004989161 -0.017295787 0.054577163 ------------------------------------------------------------------- Cartesian Forces: Max 0.133017217 RMS 0.036735779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.143354352 RMS 0.032669137 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.87D-01 DEPred=-2.49D-01 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 5.0454D-01 1.1310D+00 Trust test= 7.48D-01 RLast= 3.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01453 0.01539 0.01975 0.02089 Eigenvalues --- 0.02429 0.02561 0.02833 0.02833 0.02836 Eigenvalues --- 0.02836 0.03616 0.04086 0.04268 0.05175 Eigenvalues --- 0.07725 0.10809 0.11466 0.14955 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16840 0.18612 0.19670 0.22517 0.22675 Eigenvalues --- 0.24982 0.24999 0.27681 0.32880 0.33709 Eigenvalues --- 0.34787 0.34809 0.34855 0.34965 0.34966 Eigenvalues --- 0.35997 0.36001 0.36054 0.36054 0.50513 Eigenvalues --- 0.52038 0.53093 0.56417 0.71985 0.80496 Eigenvalues --- 1.14269 RFO step: Lambda=-1.14063968D-01 EMin= 1.13422566D-02 Quartic linear search produced a step of 1.26445. Iteration 1 RMS(Cart)= 0.11672270 RMS(Int)= 0.01918682 Iteration 2 RMS(Cart)= 0.02420721 RMS(Int)= 0.00585029 Iteration 3 RMS(Cart)= 0.00029745 RMS(Int)= 0.00584501 Iteration 4 RMS(Cart)= 0.00000267 RMS(Int)= 0.00584501 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00584501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57184 0.06027 0.03398 0.08367 0.11348 2.68532 R2 2.73194 -0.03843 -0.02993 -0.06110 -0.09722 2.63472 R3 2.05633 -0.00204 -0.00123 -0.00494 -0.00617 2.05017 R4 2.83321 0.04853 0.06180 -0.02776 0.02478 2.85799 R5 2.06515 0.00755 0.00668 0.01002 0.01671 2.08185 R6 3.16095 0.08914 0.10634 0.16633 0.27394 3.43489 R7 2.85009 0.01963 0.04958 -0.12528 -0.08390 2.76618 R8 2.54317 -0.00464 0.00538 -0.03327 -0.02789 2.51528 R9 2.80439 0.01674 0.02531 -0.02449 0.00282 2.80721 R10 2.56511 -0.00976 0.03272 -0.14178 -0.10906 2.45605 R11 2.56683 0.04135 0.02766 0.04604 0.07176 2.63859 R12 2.06026 0.00082 0.00051 0.00193 0.00245 2.06271 R13 4.08015 0.14335 0.19439 0.18574 0.38672 4.46687 R14 2.05809 0.00160 0.00099 0.00376 0.00476 2.06285 R15 2.04159 -0.00108 0.00094 -0.00875 -0.00781 2.03378 R16 2.04005 -0.00101 0.00012 -0.00522 -0.00510 2.03495 R17 2.04044 0.00075 0.00060 0.00118 0.00178 2.04222 R18 2.04138 0.00085 0.00073 0.00115 0.00187 2.04325 R19 2.81804 0.07961 0.05172 0.04080 0.10700 2.92504 R20 2.81393 -0.00477 0.02166 -0.07592 -0.05425 2.75968 A1 2.09856 -0.01002 -0.00969 -0.02425 -0.03812 2.06045 A2 2.13308 0.00344 0.00456 0.00088 0.00726 2.14034 A3 2.05154 0.00658 0.00513 0.02343 0.03000 2.08154 A4 2.13981 0.00504 0.00963 0.01245 0.02243 2.16224 A5 2.11584 -0.00491 -0.00591 -0.01087 -0.02312 2.09272 A6 1.69393 -0.04204 -0.07971 0.09678 0.01221 1.70614 A7 2.02690 -0.00121 -0.00452 -0.00540 -0.01571 2.01118 A8 1.43710 0.06783 0.12159 -0.04507 0.06893 1.50603 A9 1.60876 0.00577 0.00559 0.04490 0.06063 1.66939 A10 2.03941 -0.00513 -0.00679 -0.01150 -0.02644 2.01297 A11 2.09944 0.00431 0.00421 0.01278 0.02084 2.12028 A12 2.14432 0.00079 0.00255 -0.00141 0.00478 2.14910 A13 2.02116 -0.01563 -0.02982 0.03968 0.01311 2.03427 A14 2.15810 0.00748 0.01994 -0.04424 -0.02641 2.13169 A15 2.10392 0.00815 0.00988 0.00456 0.01264 2.11657 A16 2.15349 0.02087 0.02692 -0.00976 0.00718 2.16067 A17 2.02137 -0.01235 -0.01150 -0.00671 -0.01994 2.00143 A18 1.21462 0.08627 0.14351 -0.03997 0.10939 1.32400 A19 2.10693 -0.01088 -0.01719 0.01172 -0.00752 2.09941 A20 1.38359 -0.00240 -0.03476 0.16982 0.13447 1.51806 A21 2.21487 -0.04060 -0.03809 -0.09338 -0.12957 2.08530 A22 2.11245 0.00246 0.00787 -0.01297 -0.00631 2.10615 A23 2.04426 -0.00046 -0.00408 0.01369 0.01020 2.05445 A24 2.12645 -0.00205 -0.00383 -0.00062 -0.00386 2.12258 A25 2.15961 -0.00113 0.00112 -0.01506 -0.01407 2.14554 A26 2.15286 -0.00057 -0.00082 -0.00031 -0.00125 2.15160 A27 1.97072 0.00170 -0.00030 0.01537 0.01495 1.98567 A28 2.15327 -0.00005 -0.00025 0.00089 0.00060 2.15387 A29 2.15844 -0.00112 -0.00038 -0.00711 -0.00753 2.15091 A30 1.97148 0.00117 0.00063 0.00620 0.00680 1.97827 A31 1.65719 0.05616 0.06985 0.10979 0.18367 1.84086 A32 2.15601 -0.10593 -0.12423 -0.17677 -0.28741 1.86860 A33 1.62178 0.07920 0.11461 0.00335 0.11689 1.73868 A34 1.90333 -0.00275 -0.00986 0.04645 0.05148 1.95481 D1 -0.03875 -0.03146 -0.04900 -0.10738 -0.15708 -0.19583 D2 -3.14067 0.00258 0.00116 0.01272 0.01016 -3.13051 D3 1.45167 0.02302 0.04670 -0.09893 -0.06393 1.38774 D4 3.10120 -0.03226 -0.05108 -0.06170 -0.11046 2.99074 D5 -0.00072 0.00178 -0.00092 0.05840 0.05677 0.05605 D6 -1.69156 0.02222 0.04462 -0.05326 -0.01731 -1.70888 D7 0.00019 -0.00018 0.00023 0.01357 0.01151 0.01170 D8 3.13370 -0.00777 -0.00998 0.02764 0.01936 -3.13012 D9 -3.13984 0.00058 0.00221 -0.03000 -0.03347 3.10987 D10 -0.00633 -0.00701 -0.00800 -0.01592 -0.02562 -0.03195 D11 0.03153 0.02624 0.03988 0.10266 0.14519 0.17672 D12 -3.11571 0.02163 0.03275 0.07626 0.10827 -3.00744 D13 3.13534 -0.00627 -0.00789 -0.01187 -0.01518 3.12015 D14 -0.01190 -0.01088 -0.01503 -0.03827 -0.05211 -0.06401 D15 -1.60039 0.03389 0.06058 0.01710 0.08672 -1.51367 D16 1.53555 0.02927 0.05344 -0.00930 0.04979 1.58535 D17 -1.03107 -0.01206 -0.01460 -0.03606 -0.05442 -1.08549 D18 1.09969 0.00064 0.01336 -0.03412 -0.02596 1.07373 D19 3.12568 -0.00294 0.00148 -0.04439 -0.04455 3.08112 D20 0.01101 0.00794 0.01391 -0.00899 0.00411 0.01512 D21 -3.13051 0.00734 0.01401 -0.04448 -0.03433 3.11834 D22 -3.12477 0.01268 0.02125 0.01810 0.04166 -3.08312 D23 0.01689 0.01207 0.02134 -0.01740 0.00321 0.02011 D24 0.00294 0.00245 0.00373 0.01444 0.02032 0.02326 D25 -3.13750 0.00415 0.00500 0.03070 0.03784 -3.09965 D26 3.13853 -0.00247 -0.00385 -0.01363 -0.01963 3.11890 D27 -0.00190 -0.00077 -0.00258 0.00263 -0.00211 -0.00401 D28 -0.04928 -0.03991 -0.06231 -0.08122 -0.14500 -0.19428 D29 -3.13434 0.00819 0.00917 0.01461 0.02086 -3.11348 D30 1.01743 0.02283 0.00647 0.13169 0.12284 1.14027 D31 3.09224 -0.03932 -0.06240 -0.04691 -0.10692 2.98532 D32 0.00718 0.00878 0.00908 0.04891 0.05895 0.06613 D33 -2.12423 0.02342 0.00638 0.16600 0.16092 -1.96331 D34 0.00054 -0.00112 0.00063 -0.00945 -0.00720 -0.00666 D35 -3.14120 0.00087 0.00058 0.02209 0.02429 -3.11692 D36 -3.14098 -0.00175 0.00073 -0.04655 -0.04743 3.09478 D37 0.00046 0.00024 0.00068 -0.01502 -0.01595 -0.01548 D38 0.04552 0.03780 0.05756 0.08216 0.14111 0.18662 D39 -3.08761 0.04574 0.06826 0.06736 0.13288 -2.95473 D40 3.12791 -0.01255 -0.01729 -0.01880 -0.03395 3.09396 D41 -0.00522 -0.00461 -0.00659 -0.03360 -0.04217 -0.04739 D42 -0.94307 -0.06422 -0.08916 -0.02478 -0.10510 -1.04817 D43 2.20698 -0.05628 -0.07846 -0.03959 -0.11332 2.09366 D44 -1.26674 0.03760 0.07213 -0.01734 0.04064 -1.22610 D45 0.74404 0.05504 0.11016 -0.02164 0.06686 0.81090 D46 1.03562 0.01386 0.04043 -0.11950 -0.06267 0.97295 D47 3.04641 0.03130 0.07846 -0.12380 -0.03646 3.00995 D48 3.13918 -0.01083 -0.02028 0.00364 -0.01270 3.12647 D49 -1.13322 0.00661 0.01775 -0.00066 0.01351 -1.11971 D50 0.00451 0.00509 -0.00140 0.05790 0.04996 0.05447 D51 -1.86421 -0.03790 -0.07925 0.11617 0.03001 -1.83419 Item Value Threshold Converged? Maximum Force 0.143354 0.000450 NO RMS Force 0.032669 0.000300 NO Maximum Displacement 0.747048 0.001800 NO RMS Displacement 0.137125 0.001200 NO Predicted change in Energy=-1.017072D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.100018 -0.105114 2.526145 2 6 0 -10.397963 0.424622 2.293797 3 6 0 -11.483354 -0.305648 1.534896 4 6 0 -11.202163 -1.710899 1.236707 5 6 0 -9.907284 -2.247892 1.728308 6 6 0 -8.880772 -1.452095 2.240735 7 1 0 -8.294899 0.484759 2.951403 8 1 0 -10.602142 1.487610 2.498838 9 1 0 -9.716915 -3.290051 1.465402 10 1 0 -7.884699 -1.855844 2.431634 11 6 0 -12.053910 -2.469210 0.613265 12 1 0 -13.016546 -2.119178 0.282993 13 6 0 -12.629069 0.291040 1.214055 14 1 0 -12.849278 1.322412 1.450036 15 1 0 -11.875408 -3.510333 0.403970 16 1 0 -13.438478 -0.214449 0.705702 17 8 0 -11.193291 -0.204548 3.802275 18 16 0 -11.110592 -1.746828 3.700204 19 8 0 -12.399256 -2.342352 3.357656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421009 0.000000 3 C 2.589030 1.512381 0.000000 4 C 2.942823 2.514881 1.463802 0.000000 5 C 2.424813 2.775405 2.508728 1.485512 0.000000 6 C 1.394233 2.413867 2.930185 2.542422 1.396281 7 H 1.084901 2.204301 3.577356 4.026572 3.400460 8 H 2.189495 1.101668 2.218444 3.490481 3.876921 9 H 3.413146 3.866376 3.468688 2.179905 1.091539 10 H 2.133305 3.396472 4.019648 3.529084 2.176975 11 C 4.239521 3.733712 2.419904 1.299687 2.429054 12 H 4.942406 4.167880 2.684554 2.090036 3.431183 13 C 3.785858 2.482241 1.331029 2.458523 3.757492 14 H 4.153647 2.743520 2.126859 3.458247 4.634634 15 H 4.878723 4.608488 3.420922 2.093961 2.687218 16 H 4.706188 3.489296 2.125651 2.742706 4.201184 17 O 2.453606 1.817666 2.288092 2.975115 3.182829 18 S 2.848868 2.683471 2.627643 2.465460 2.363766 19 O 4.072053 3.576746 2.882619 2.515986 2.978862 6 7 8 9 10 6 C 0.000000 7 H 2.144691 0.000000 8 H 3.416372 2.556148 0.000000 9 H 2.162952 4.298782 4.967662 0.000000 10 H 1.091612 2.432457 4.309025 2.519439 0.000000 11 C 3.708367 5.321934 4.617298 2.619439 4.589663 12 H 4.624109 6.016216 4.873216 3.695484 5.569728 13 C 4.259381 4.673429 2.681582 4.622557 5.347959 14 H 4.906336 4.868072 2.485336 5.575549 5.975943 15 H 4.071596 5.938874 5.566786 2.415420 4.772266 16 H 4.965963 5.655835 3.762598 4.887382 6.042970 17 O 3.056554 3.098355 2.216259 4.142583 3.943629 18 S 2.681234 3.669988 3.487605 3.052575 3.468075 19 O 3.797342 5.000334 4.316919 3.416681 4.634159 11 12 13 14 15 11 C 0.000000 12 H 1.076230 0.000000 13 C 2.882835 2.612693 0.000000 14 H 3.963482 3.637927 1.080697 0.000000 15 H 1.076849 1.803370 3.959126 5.039653 0.000000 16 H 2.647550 1.996173 1.081242 1.806414 3.660203 17 O 4.004890 4.401751 3.000992 3.256828 4.789778 18 S 3.307700 3.930476 3.555224 4.184079 3.815764 19 O 2.768941 3.143947 3.403320 4.155962 3.219139 16 17 18 19 16 H 0.000000 17 O 3.824883 0.000000 18 S 4.090756 1.547864 0.000000 19 O 3.555392 2.494442 1.460357 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 1.981476 0.624509 -0.647862 2 6 0 0.925291 1.410908 -0.113709 3 6 0 -0.541260 1.117522 -0.338318 4 6 0 -0.833382 -0.174988 -0.960248 5 6 0 0.332950 -1.040141 -1.273177 6 6 0 1.658889 -0.605964 -1.218616 7 1 0 3.022043 0.926119 -0.590736 8 1 0 1.144426 2.392895 0.335017 9 1 0 0.082361 -1.983932 -1.760949 10 1 0 2.475796 -1.210351 -1.617359 11 6 0 -2.049218 -0.572475 -1.190320 12 1 0 -2.914675 0.014392 -0.935675 13 6 0 -1.488162 1.966000 0.055512 14 1 0 -1.277937 2.912196 0.533450 15 1 0 -2.285862 -1.528242 -1.626341 16 1 0 -2.545206 1.768074 -0.056588 17 8 0 0.738289 0.530335 1.465382 18 16 0 0.325300 -0.912667 1.087136 19 8 0 -1.091446 -1.160425 1.340297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3551271 1.1839907 1.1303506 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 356.8753337405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Exo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.965501 -0.256938 0.022119 -0.036065 Ang= -30.19 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) = 0.443908633509E-01 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010114573 0.007361418 -0.013986371 2 6 -0.008711367 -0.000911924 0.019961484 3 6 0.023832400 0.023129169 -0.008287730 4 6 0.054774350 0.020720062 0.010731980 5 6 -0.002695247 0.008027736 0.014145588 6 6 -0.002343488 -0.001083753 -0.012946553 7 1 -0.004251596 0.003372619 -0.000815923 8 1 0.003023764 -0.002588908 -0.002480836 9 1 0.000009743 0.000899903 0.004161699 10 1 -0.001618043 -0.004211229 0.000028125 11 6 -0.036367484 -0.038712675 -0.032294433 12 1 -0.005315136 -0.001536754 -0.003011822 13 6 -0.007861831 0.011451495 -0.003394579 14 1 -0.000596063 0.000762723 -0.000182349 15 1 -0.001796570 -0.003994222 -0.002230387 16 1 -0.001561188 -0.000175511 -0.000198284 17 8 0.021958409 -0.015031842 -0.003524540 18 16 -0.032203238 -0.001475367 0.022816248 19 8 0.011837159 -0.006002943 0.011508685 ------------------------------------------------------------------- Cartesian Forces: Max 0.054774350 RMS 0.014988460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072314008 RMS 0.010625202 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.22D-01 DEPred=-1.02D-01 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 8.64D-01 DXNew= 8.4853D-01 2.5908D+00 Trust test= 1.20D+00 RLast= 8.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01125 0.01456 0.01525 0.02013 0.02099 Eigenvalues --- 0.02432 0.02667 0.02834 0.02836 0.02836 Eigenvalues --- 0.02840 0.03977 0.04196 0.04511 0.06100 Eigenvalues --- 0.08534 0.10894 0.11380 0.14737 0.15125 Eigenvalues --- 0.15978 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16039 0.18452 0.19322 0.22550 0.22691 Eigenvalues --- 0.24917 0.25089 0.27711 0.32917 0.34310 Eigenvalues --- 0.34808 0.34810 0.34964 0.34965 0.35049 Eigenvalues --- 0.36000 0.36022 0.36054 0.36088 0.49698 Eigenvalues --- 0.50589 0.54367 0.56417 0.66792 0.76786 Eigenvalues --- 0.90918 RFO step: Lambda=-3.33704678D-02 EMin= 1.12511700D-02 Quartic linear search produced a step of 0.22377. Iteration 1 RMS(Cart)= 0.07300147 RMS(Int)= 0.00330896 Iteration 2 RMS(Cart)= 0.00277536 RMS(Int)= 0.00247063 Iteration 3 RMS(Cart)= 0.00000544 RMS(Int)= 0.00247063 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00247063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68532 -0.01976 0.02539 -0.05265 -0.02991 2.65541 R2 2.63472 0.00028 -0.02176 0.01315 -0.01159 2.62313 R3 2.05017 -0.00164 -0.00138 -0.00483 -0.00621 2.04396 R4 2.85799 -0.00651 0.00554 -0.04786 -0.04388 2.81411 R5 2.08185 -0.00352 0.00374 -0.01384 -0.01010 2.07175 R6 3.43489 0.00578 0.06130 -0.01506 0.04797 3.48286 R7 2.76618 0.02466 -0.01878 0.05963 0.04076 2.80694 R8 2.51528 0.01493 -0.00624 0.02634 0.02009 2.53538 R9 2.80721 -0.00211 0.00063 -0.01494 -0.01284 2.79437 R10 2.45605 0.07231 -0.02440 0.12590 0.10149 2.55755 R11 2.63859 -0.01024 0.01606 -0.02613 -0.01038 2.62821 R12 2.06271 -0.00186 0.00055 -0.00599 -0.00545 2.05726 R13 4.46687 0.02340 0.08654 -0.01825 0.06841 4.53528 R14 2.06285 0.00009 0.00106 0.00000 0.00106 2.06391 R15 2.03378 0.00518 -0.00175 0.01481 0.01306 2.04684 R16 2.03495 0.00400 -0.00114 0.01181 0.01067 2.04562 R17 2.04222 0.00081 0.00040 0.00224 0.00264 2.04486 R18 2.04325 0.00134 0.00042 0.00381 0.00423 2.04748 R19 2.92504 -0.00127 0.02394 -0.02163 0.00563 2.93067 R20 2.75968 -0.01070 -0.01214 -0.02485 -0.03699 2.72269 A1 2.06045 0.00228 -0.00853 0.00918 -0.00306 2.05738 A2 2.14034 -0.00640 0.00162 -0.03962 -0.03708 2.10326 A3 2.08154 0.00403 0.00671 0.02807 0.03499 2.11653 A4 2.16224 0.00093 0.00502 -0.02338 -0.02348 2.13876 A5 2.09272 -0.00185 -0.00517 -0.00519 -0.01379 2.07893 A6 1.70614 -0.01391 0.00273 0.01122 0.01529 1.72143 A7 2.01118 -0.00048 -0.00352 0.01145 0.00577 2.01696 A8 1.50603 0.01576 0.01543 0.04092 0.05420 1.56023 A9 1.66939 0.00641 0.01357 0.03560 0.05115 1.72054 A10 2.01297 -0.00038 -0.00592 0.00899 -0.00149 2.01148 A11 2.12028 -0.00646 0.00466 -0.03331 -0.02672 2.09356 A12 2.14910 0.00671 0.00107 0.02312 0.02596 2.17506 A13 2.03427 -0.00928 0.00293 -0.01022 -0.00872 2.02555 A14 2.13169 0.00998 -0.00591 0.02257 0.01685 2.14855 A15 2.11657 -0.00077 0.00283 -0.01343 -0.01030 2.10627 A16 2.16067 0.00062 0.00161 -0.03369 -0.03905 2.12162 A17 2.00143 -0.00182 -0.00446 0.01329 0.00932 2.01075 A18 1.32400 0.02277 0.02448 0.02763 0.05555 1.37955 A19 2.09941 -0.00093 -0.00168 0.00577 0.00247 2.10188 A20 1.51806 -0.00522 0.03009 0.06104 0.09347 1.61153 A21 2.08530 -0.00741 -0.02899 -0.04541 -0.07329 2.01201 A22 2.10615 0.00241 -0.00141 0.01425 0.01236 2.11851 A23 2.05445 0.00318 0.00228 0.02098 0.02295 2.07740 A24 2.12258 -0.00560 -0.00086 -0.03522 -0.03632 2.08626 A25 2.14554 0.00293 -0.00315 0.01570 0.01252 2.15806 A26 2.15160 0.00144 -0.00028 0.00955 0.00923 2.16083 A27 1.98567 -0.00436 0.00334 -0.02529 -0.02198 1.96368 A28 2.15387 0.00027 0.00013 0.00194 0.00205 2.15591 A29 2.15091 0.00057 -0.00168 0.00307 0.00136 2.15227 A30 1.97827 -0.00084 0.00152 -0.00511 -0.00361 1.97466 A31 1.84086 0.01967 0.04110 0.07224 0.11275 1.95360 A32 1.86860 -0.02054 -0.06431 -0.04985 -0.11323 1.75537 A33 1.73868 0.01084 0.02616 -0.01849 0.01100 1.74968 A34 1.95481 0.01101 0.01152 0.06982 0.08113 2.03593 D1 -0.19583 -0.01045 -0.03515 -0.12854 -0.16385 -0.35968 D2 -3.13051 -0.00199 0.00227 -0.02712 -0.02632 3.12635 D3 1.38774 -0.00056 -0.01431 -0.07472 -0.09236 1.29538 D4 2.99074 -0.00795 -0.02472 -0.06775 -0.09267 2.89806 D5 0.05605 0.00050 0.01270 0.03367 0.04486 0.10092 D6 -1.70888 0.00193 -0.00387 -0.01393 -0.02118 -1.73006 D7 0.01170 -0.00058 0.00258 0.01507 0.01657 0.02826 D8 -3.13012 0.00099 0.00433 0.05881 0.06541 -3.06471 D9 3.10987 -0.00327 -0.00749 -0.04539 -0.05710 3.05277 D10 -0.03195 -0.00170 -0.00573 -0.00165 -0.00826 -0.04021 D11 0.17672 0.00942 0.03249 0.12530 0.15791 0.33463 D12 -3.00744 0.00636 0.02423 0.09542 0.12007 -2.88737 D13 3.12015 0.00116 -0.00340 0.02660 0.02292 -3.14011 D14 -0.06401 -0.00189 -0.01166 -0.00328 -0.01492 -0.07893 D15 -1.51367 0.01562 0.01940 0.08478 0.10538 -1.40829 D16 1.58535 0.01257 0.01114 0.05490 0.06755 1.65289 D17 -1.08549 -0.00239 -0.01218 -0.03841 -0.05332 -1.13881 D18 1.07373 0.00027 -0.00581 -0.05694 -0.06833 1.00540 D19 3.08112 0.00087 -0.00997 -0.04311 -0.05509 3.02603 D20 0.01512 0.00121 0.00092 -0.01545 -0.01441 0.00071 D21 3.11834 -0.00068 -0.00768 -0.04778 -0.05625 3.06209 D22 -3.08312 0.00468 0.00932 0.01652 0.02690 -3.05621 D23 0.02011 0.00279 0.00072 -0.01581 -0.01493 0.00517 D24 0.02326 0.00188 0.00455 0.01910 0.02402 0.04728 D25 -3.09965 0.00215 0.00847 0.02640 0.03524 -3.06442 D26 3.11890 -0.00162 -0.00439 -0.01366 -0.01842 3.10047 D27 -0.00401 -0.00135 -0.00047 -0.00636 -0.00721 -0.01122 D28 -0.19428 -0.01132 -0.03245 -0.08881 -0.11922 -0.31350 D29 -3.11348 -0.00040 0.00467 -0.01617 -0.01171 -3.12520 D30 1.14027 -0.00117 0.02749 0.02386 0.04672 1.18699 D31 2.98532 -0.00970 -0.02393 -0.05762 -0.07911 2.90621 D32 0.06613 0.00122 0.01319 0.01501 0.02839 0.09452 D33 -1.96331 0.00045 0.03601 0.05504 0.08683 -1.87648 D34 -0.00666 0.00121 -0.00161 0.01012 0.00896 0.00231 D35 -3.11692 0.00085 0.00543 0.01210 0.01799 -3.09893 D36 3.09478 -0.00094 -0.01061 -0.02360 -0.03467 3.06011 D37 -0.01548 -0.00130 -0.00357 -0.02162 -0.02565 -0.04113 D38 0.18662 0.01247 0.03158 0.09530 0.12592 0.31254 D39 -2.95473 0.01083 0.02973 0.04982 0.07682 -2.87791 D40 3.09396 0.00088 -0.00760 0.01930 0.01334 3.10730 D41 -0.04739 -0.00076 -0.00944 -0.02618 -0.03576 -0.08315 D42 -1.04817 -0.01174 -0.02352 0.00693 -0.01054 -1.05871 D43 2.09366 -0.01338 -0.02536 -0.03855 -0.05964 2.03402 D44 -1.22610 0.00271 0.00910 -0.03355 -0.02655 -1.25265 D45 0.81090 0.01241 0.01496 0.01825 0.02791 0.83881 D46 0.97295 -0.00046 -0.01402 -0.09749 -0.10132 0.87164 D47 3.00995 0.00925 -0.00816 -0.04569 -0.04686 2.96309 D48 3.12647 -0.00721 -0.00284 -0.06547 -0.06554 3.06094 D49 -1.11971 0.00250 0.00302 -0.01367 -0.01108 -1.13079 D50 0.05447 0.00199 0.01118 0.06946 0.07826 0.13273 D51 -1.83419 -0.00492 0.00672 0.08551 0.09540 -1.73879 Item Value Threshold Converged? Maximum Force 0.072314 0.000450 NO RMS Force 0.010625 0.000300 NO Maximum Displacement 0.235538 0.001800 NO RMS Displacement 0.073707 0.001200 NO Predicted change in Energy=-1.755247D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.109234 -0.064927 2.461119 2 6 0 -10.419278 0.425371 2.327241 3 6 0 -11.456768 -0.271949 1.517943 4 6 0 -11.181555 -1.703457 1.232703 5 6 0 -9.922303 -2.245696 1.786663 6 6 0 -8.890021 -1.410621 2.200583 7 1 0 -8.325471 0.564556 2.860320 8 1 0 -10.617959 1.481924 2.542058 9 1 0 -9.726643 -3.291472 1.555917 10 1 0 -7.894708 -1.827671 2.368715 11 6 0 -12.057087 -2.510577 0.589522 12 1 0 -13.024206 -2.181191 0.229820 13 6 0 -12.586336 0.368942 1.181203 14 1 0 -12.783551 1.403346 1.430292 15 1 0 -11.884669 -3.563950 0.409325 16 1 0 -13.405665 -0.105912 0.654760 17 8 0 -11.146133 -0.307107 3.854325 18 16 0 -11.174673 -1.856613 3.796644 19 8 0 -12.429779 -2.466993 3.438867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405180 0.000000 3 C 2.538376 1.489162 0.000000 4 C 2.913469 2.512169 1.485369 0.000000 5 C 2.423164 2.770164 2.514453 1.478719 0.000000 6 C 1.388101 2.392809 2.889768 2.504730 1.390786 7 H 1.081617 2.165080 3.508095 3.993775 3.405896 8 H 2.162302 1.096323 2.197380 3.489800 3.866485 9 H 3.407517 3.858705 3.480272 2.177849 1.088657 10 H 2.142633 3.383987 3.978989 3.479844 2.150505 11 C 4.263088 3.784426 2.496759 1.353396 2.461831 12 H 4.978381 4.240165 2.785917 2.151596 3.471271 13 C 3.730505 2.452087 1.341663 2.504177 3.781532 14 H 4.088892 2.711225 2.138842 3.501094 4.650725 15 H 4.914881 4.662666 3.499915 2.152615 2.736007 16 H 4.660894 3.463808 2.137956 2.798721 4.241898 17 O 2.479644 1.843048 2.357204 2.970514 3.087250 18 S 3.042992 2.817307 2.789842 2.568521 2.399966 19 O 4.213304 3.693724 3.074885 2.647302 3.011010 6 7 8 9 10 6 C 0.000000 7 H 2.157613 0.000000 8 H 3.386619 2.489649 0.000000 9 H 2.157112 4.305079 4.955020 0.000000 10 H 1.092175 2.479916 4.289471 2.481802 0.000000 11 C 3.719641 5.342090 4.671568 2.640963 4.577913 12 H 4.644263 6.044565 4.955288 3.723598 5.568806 13 C 4.227142 4.583957 2.639159 4.660138 5.314759 14 H 4.865319 4.756367 2.435567 5.603729 5.934719 15 H 4.100408 5.976606 5.622628 2.458860 4.772176 16 H 4.948018 5.578745 3.722152 4.949251 6.022686 17 O 3.007100 3.115121 2.280711 4.025427 3.884703 18 S 2.822403 3.854441 3.609673 3.029269 3.577428 19 O 3.896044 5.135207 4.436316 3.395910 4.703278 11 12 13 14 15 11 C 0.000000 12 H 1.083143 0.000000 13 C 2.986942 2.756817 0.000000 14 H 4.068591 3.787869 1.082095 0.000000 15 H 1.082494 1.800775 4.068879 5.150183 0.000000 16 H 2.757777 2.152410 1.083480 1.807300 3.785723 17 O 4.042778 4.491813 3.110757 3.388616 4.797967 18 S 3.389979 4.030926 3.713007 4.337677 3.859148 19 O 2.873946 3.276127 3.628235 4.374820 3.267810 16 17 18 19 16 H 0.000000 17 O 3.922139 0.000000 18 S 4.232460 1.550842 0.000000 19 O 3.778665 2.546657 1.440784 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 2.045115 0.711072 -0.412675 2 6 0 1.086463 1.237338 0.469685 3 6 0 -0.365275 1.282705 0.141046 4 6 0 -0.798646 0.363729 -0.942464 5 6 0 0.260744 -0.471151 -1.548498 6 6 0 1.607635 -0.155725 -1.404692 7 1 0 3.099000 0.892173 -0.250122 8 1 0 1.411706 1.912606 1.269781 9 1 0 -0.069057 -1.127762 -2.351783 10 1 0 2.344593 -0.632410 -2.054699 11 6 0 -2.092723 0.209879 -1.307667 12 1 0 -2.914407 0.742302 -0.844460 13 6 0 -1.193654 2.045604 0.870316 14 1 0 -0.862415 2.681776 1.680559 15 1 0 -2.425253 -0.484023 -2.069059 16 1 0 -2.267045 2.066278 0.724260 17 8 0 0.789148 -0.270754 1.486587 18 16 0 0.144561 -1.411264 0.656616 19 8 0 -1.280154 -1.580673 0.788333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2682398 1.1927190 1.0634648 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 353.7082919298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Exo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975548 -0.211347 0.000811 0.060317 Ang= -25.39 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) = 0.234850161269E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005332490 0.007311936 -0.002073430 2 6 -0.005981090 0.002869232 0.010628264 3 6 0.000951226 0.001708760 -0.008647926 4 6 -0.005879270 -0.009191081 -0.011822647 5 6 -0.009771262 0.008311013 0.005629092 6 6 0.004952865 -0.010171957 -0.005228319 7 1 0.000943404 0.001498860 -0.000417912 8 1 -0.000257534 -0.000715983 0.002647814 9 1 -0.000372413 -0.000617904 0.004376558 10 1 0.000360764 -0.001213428 0.000613005 11 6 0.006139089 0.006785809 0.002555560 12 1 0.002596740 0.000409289 0.000103053 13 6 0.000180944 -0.001102310 -0.002130546 14 1 0.000298485 -0.000617171 -0.000396678 15 1 0.000813194 0.002463909 0.000590824 16 1 0.001026788 0.000440165 -0.000406194 17 8 0.014594777 -0.025305921 -0.005786652 18 16 -0.006962055 0.023926534 0.004116720 19 8 0.001697838 -0.006789754 0.005649416 ------------------------------------------------------------------- Cartesian Forces: Max 0.025305921 RMS 0.006860124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018636174 RMS 0.004206820 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.09D-02 DEPred=-1.76D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.58D-01 DXNew= 1.4270D+00 1.6730D+00 Trust test= 1.19D+00 RLast= 5.58D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01443 0.01565 0.02031 0.02129 Eigenvalues --- 0.02425 0.02692 0.02834 0.02836 0.02838 Eigenvalues --- 0.02846 0.03657 0.04249 0.04489 0.06155 Eigenvalues --- 0.08765 0.10389 0.10904 0.13225 0.14652 Eigenvalues --- 0.15861 0.15941 0.16000 0.16000 0.16001 Eigenvalues --- 0.16110 0.17750 0.18996 0.22207 0.22483 Eigenvalues --- 0.24778 0.25180 0.26416 0.33031 0.34397 Eigenvalues --- 0.34809 0.34817 0.34963 0.34966 0.35133 Eigenvalues --- 0.36001 0.36029 0.36055 0.36292 0.45354 Eigenvalues --- 0.50520 0.54042 0.56422 0.76771 0.83516 Eigenvalues --- 0.90747 RFO step: Lambda=-1.10154115D-02 EMin= 1.13434072D-02 Quartic linear search produced a step of 0.30552. Iteration 1 RMS(Cart)= 0.07908566 RMS(Int)= 0.00302738 Iteration 2 RMS(Cart)= 0.00315268 RMS(Int)= 0.00164438 Iteration 3 RMS(Cart)= 0.00000675 RMS(Int)= 0.00164437 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00164437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65541 -0.00420 -0.00914 -0.00681 -0.01727 2.63813 R2 2.62313 0.00494 -0.00354 0.03057 0.02581 2.64895 R3 2.04396 0.00140 -0.00190 0.00450 0.00260 2.04656 R4 2.81411 0.00480 -0.01341 -0.00320 -0.01675 2.79736 R5 2.07175 -0.00012 -0.00309 -0.00171 -0.00480 2.06695 R6 3.48286 -0.00244 0.01465 -0.03017 -0.01417 3.46869 R7 2.80694 -0.00109 0.01245 -0.02514 -0.01127 2.79567 R8 2.53538 -0.00114 0.00614 -0.00605 0.00009 2.53546 R9 2.79437 -0.00110 -0.00392 -0.01270 -0.01525 2.77913 R10 2.55755 -0.01348 0.03101 -0.04625 -0.01524 2.54230 R11 2.62821 -0.00259 -0.00317 -0.00383 -0.00686 2.62135 R12 2.05726 -0.00040 -0.00166 -0.00159 -0.00325 2.05401 R13 4.53528 0.00450 0.02090 -0.05367 -0.03413 4.50115 R14 2.06391 0.00089 0.00033 0.00325 0.00357 2.06749 R15 2.04684 -0.00223 0.00399 -0.00815 -0.00416 2.04269 R16 2.04562 -0.00237 0.00326 -0.00814 -0.00488 2.04074 R17 2.04486 -0.00074 0.00081 -0.00243 -0.00163 2.04324 R18 2.04748 -0.00077 0.00129 -0.00253 -0.00124 2.04624 R19 2.93067 -0.01864 0.00172 -0.03797 -0.03612 2.89455 R20 2.72269 -0.00001 -0.01130 -0.01368 -0.02499 2.69770 A1 2.05738 -0.00033 -0.00094 0.00176 -0.00231 2.05507 A2 2.10326 -0.00024 -0.01133 -0.00761 -0.01828 2.08498 A3 2.11653 0.00041 0.01069 0.00237 0.01339 2.12991 A4 2.13876 -0.00108 -0.00717 -0.02962 -0.04152 2.09723 A5 2.07893 -0.00080 -0.00421 0.00376 -0.00143 2.07750 A6 1.72143 -0.00883 0.00467 -0.00845 -0.00014 1.72129 A7 2.01696 0.00127 0.00176 0.01543 0.01726 2.03422 A8 1.56023 0.00821 0.01656 0.04181 0.05731 1.61753 A9 1.72054 0.00306 0.01563 -0.00172 0.01279 1.73333 A10 2.01148 -0.00019 -0.00045 0.00476 0.00076 2.01225 A11 2.09356 0.00293 -0.00816 0.01145 0.00486 2.09842 A12 2.17506 -0.00286 0.00793 -0.01408 -0.00452 2.17055 A13 2.02555 -0.00120 -0.00266 0.01021 0.00551 2.03106 A14 2.14855 -0.00083 0.00515 -0.01355 -0.00763 2.14092 A15 2.10627 0.00196 -0.00315 0.00577 0.00345 2.10972 A16 2.12162 0.00145 -0.01193 -0.02208 -0.03920 2.08242 A17 2.01075 -0.00017 0.00285 0.01767 0.02237 2.03312 A18 1.37955 0.01109 0.01697 0.04714 0.06690 1.44645 A19 2.10188 -0.00234 0.00076 -0.00675 -0.00674 2.09514 A20 1.61153 -0.00444 0.02856 0.02876 0.05966 1.67119 A21 2.01201 -0.00193 -0.02239 -0.04720 -0.06984 1.94216 A22 2.11851 -0.00167 0.00378 -0.01049 -0.00809 2.11042 A23 2.07740 0.00162 0.00701 0.01229 0.01906 2.09646 A24 2.08626 -0.00001 -0.01110 -0.00347 -0.01464 2.07163 A25 2.15806 -0.00041 0.00382 -0.00442 -0.00073 2.15733 A26 2.16083 -0.00096 0.00282 -0.00625 -0.00356 2.15727 A27 1.96368 0.00140 -0.00672 0.01172 0.00487 1.96855 A28 2.15591 0.00005 0.00063 0.00079 0.00130 2.15722 A29 2.15227 -0.00017 0.00042 -0.00160 -0.00130 2.15097 A30 1.97466 0.00015 -0.00110 0.00155 0.00033 1.97500 A31 1.95360 0.01070 0.03445 0.04972 0.08309 2.03669 A32 1.75537 -0.00573 -0.03459 -0.02691 -0.06334 1.69203 A33 1.74968 0.00547 0.00336 0.00484 0.01163 1.76130 A34 2.03593 0.00471 0.02479 0.07815 0.10151 2.13745 D1 -0.35968 -0.00471 -0.05006 -0.08222 -0.13122 -0.49090 D2 3.12635 -0.00287 -0.00804 -0.04960 -0.05759 3.06876 D3 1.29538 -0.00081 -0.02822 -0.04351 -0.07222 1.22316 D4 2.89806 -0.00319 -0.02831 -0.04897 -0.07694 2.82112 D5 0.10092 -0.00135 0.01371 -0.01635 -0.00332 0.09760 D6 -1.73006 0.00071 -0.00647 -0.01026 -0.01795 -1.74800 D7 0.02826 -0.00026 0.00506 0.00502 0.00972 0.03798 D8 -3.06471 0.00142 0.01998 0.04494 0.06626 -2.99845 D9 3.05277 -0.00184 -0.01745 -0.02920 -0.04829 3.00448 D10 -0.04021 -0.00016 -0.00252 0.01072 0.00825 -0.03195 D11 0.33463 0.00475 0.04824 0.07992 0.12764 0.46227 D12 -2.88737 0.00303 0.03668 0.10690 0.14349 -2.74388 D13 -3.14011 0.00261 0.00700 0.04663 0.05272 -3.08739 D14 -0.07893 0.00090 -0.00456 0.07361 0.06857 -0.01036 D15 -1.40829 0.01006 0.03220 0.06595 0.09762 -1.31067 D16 1.65289 0.00835 0.02064 0.09293 0.11346 1.76636 D17 -1.13881 -0.00350 -0.01629 -0.01650 -0.03397 -1.17278 D18 1.00540 -0.00392 -0.02088 -0.04002 -0.06538 0.94002 D19 3.02603 -0.00111 -0.01683 -0.01770 -0.03593 2.99010 D20 0.00071 0.00040 -0.00440 -0.00234 -0.00720 -0.00650 D21 3.06209 -0.00046 -0.01719 0.03255 0.01497 3.07706 D22 -3.05621 0.00189 0.00822 -0.03214 -0.02429 -3.08051 D23 0.00517 0.00104 -0.00456 0.00275 -0.00212 0.00305 D24 0.04728 0.00110 0.00734 -0.00754 -0.00016 0.04712 D25 -3.06442 0.00010 0.01077 -0.03978 -0.02896 -3.09338 D26 3.10047 -0.00061 -0.00563 0.02319 0.01751 3.11799 D27 -0.01122 -0.00162 -0.00220 -0.00904 -0.01129 -0.02251 D28 -0.31350 -0.00590 -0.03642 -0.07436 -0.10902 -0.42253 D29 -3.12520 -0.00196 -0.00358 -0.03714 -0.03960 3.11839 D30 1.18699 -0.00458 0.01427 -0.00501 0.00696 1.19395 D31 2.90621 -0.00493 -0.02417 -0.10738 -0.13022 2.77599 D32 0.09452 -0.00099 0.00867 -0.07016 -0.06080 0.03372 D33 -1.87648 -0.00361 0.02653 -0.03803 -0.01424 -1.89073 D34 0.00231 0.00142 0.00274 0.00675 0.00951 0.01182 D35 -3.09893 0.00022 0.00549 -0.02814 -0.02263 -3.12156 D36 3.06011 0.00038 -0.01059 0.04333 0.03272 3.09282 D37 -0.04113 -0.00083 -0.00784 0.00844 0.00058 -0.04055 D38 0.31254 0.00623 0.03847 0.07427 0.11132 0.42386 D39 -2.87791 0.00459 0.02347 0.03458 0.05649 -2.82143 D40 3.10730 0.00254 0.00407 0.03943 0.04447 -3.13142 D41 -0.08315 0.00089 -0.01093 -0.00027 -0.01036 -0.09352 D42 -1.05871 -0.00394 -0.00322 -0.00080 -0.00173 -1.06044 D43 2.03402 -0.00559 -0.01822 -0.04049 -0.05656 1.97747 D44 -1.25265 0.00185 -0.00811 0.01262 0.00455 -1.24810 D45 0.83881 0.00681 0.00853 0.08891 0.09556 0.93437 D46 0.87164 0.00343 -0.03095 -0.01913 -0.04451 0.82712 D47 2.96309 0.00839 -0.01432 0.05716 0.04650 3.00959 D48 3.06094 -0.00276 -0.02002 -0.02775 -0.04525 3.01569 D49 -1.13079 0.00220 -0.00339 0.04854 0.04576 -1.08503 D50 0.13273 0.00142 0.02391 0.02691 0.04973 0.18246 D51 -1.73879 -0.00331 0.02915 0.00949 0.04197 -1.69682 Item Value Threshold Converged? Maximum Force 0.018636 0.000450 NO RMS Force 0.004207 0.000300 NO Maximum Displacement 0.326819 0.001800 NO RMS Displacement 0.079532 0.001200 NO Predicted change in Energy=-7.092516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.139012 -0.039475 2.400954 2 6 0 -10.456571 0.420901 2.368973 3 6 0 -11.463119 -0.262868 1.525999 4 6 0 -11.196026 -1.692897 1.257075 5 6 0 -9.970366 -2.250904 1.848005 6 6 0 -8.917638 -1.401875 2.156427 7 1 0 -8.355187 0.613807 2.763878 8 1 0 -10.660471 1.464726 2.624344 9 1 0 -9.783720 -3.306845 1.670300 10 1 0 -7.922050 -1.831234 2.302838 11 6 0 -12.049006 -2.474222 0.570150 12 1 0 -12.982431 -2.120604 0.155285 13 6 0 -12.563752 0.390642 1.123863 14 1 0 -12.756224 1.431274 1.345463 15 1 0 -11.877829 -3.523492 0.380557 16 1 0 -13.351161 -0.073906 0.543614 17 8 0 -11.066754 -0.384447 3.901400 18 16 0 -11.154368 -1.913602 3.887085 19 8 0 -12.370353 -2.608973 3.611812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396041 0.000000 3 C 2.493376 1.480299 0.000000 4 C 2.876381 2.500250 1.479405 0.000000 5 C 2.426380 2.765202 2.506848 1.470651 0.000000 6 C 1.401761 2.394995 2.859065 2.466694 1.387159 7 H 1.082992 2.146853 3.458344 3.957487 3.413824 8 H 2.151130 1.093783 2.198905 3.482359 3.858089 9 H 3.409576 3.851878 3.479511 2.184077 1.086935 10 H 2.168185 3.391207 3.949990 3.439721 2.139765 11 C 4.212826 3.762094 2.479314 1.345329 2.450210 12 H 4.913858 4.211844 2.763756 2.141989 3.457573 13 C 3.680327 2.447739 1.341708 2.495907 3.771975 14 H 4.044921 2.712348 2.138885 3.493203 4.644565 15 H 4.870472 4.640259 3.480760 2.141078 2.722370 16 H 4.603596 3.457662 2.136701 2.788327 4.227356 17 O 2.467090 1.835549 2.411310 2.953169 2.983649 18 S 3.127714 2.870799 2.897408 2.639583 2.381908 19 O 4.302332 3.793065 3.267705 2.786221 2.999861 6 7 8 9 10 6 C 0.000000 7 H 2.179064 0.000000 8 H 3.387302 2.461274 0.000000 9 H 2.148331 4.313714 4.944369 0.000000 10 H 1.094066 2.525547 4.297170 2.458322 0.000000 11 C 3.670377 5.290809 4.654359 2.652378 4.521881 12 H 4.587339 5.974374 4.933796 3.732853 5.504832 13 C 4.192070 4.522330 2.650957 4.658173 5.279404 14 H 4.839332 4.695666 2.455368 5.602773 5.910141 15 H 4.051876 5.933503 5.603468 2.468940 4.712440 16 H 4.901102 5.510198 3.733180 4.944487 5.971459 17 O 2.949372 3.105328 2.283720 3.894149 3.812841 18 S 2.874022 3.935073 3.640267 2.955324 3.600626 19 O 3.936556 5.217936 4.527009 3.308650 4.701669 11 12 13 14 15 11 C 0.000000 12 H 1.080944 0.000000 13 C 2.962939 2.723929 0.000000 14 H 4.044029 3.752803 1.081234 0.000000 15 H 1.079913 1.799718 4.042701 5.123702 0.000000 16 H 2.730903 2.115594 1.082824 1.806233 3.754589 17 O 4.053296 4.551641 3.249073 3.561455 4.786207 18 S 3.480910 4.160648 3.864103 4.495995 3.925669 19 O 3.061557 3.544111 3.901920 4.648529 3.394102 16 17 18 19 16 H 0.000000 17 O 4.073043 0.000000 18 S 4.403315 1.531729 0.000000 19 O 4.099072 2.594561 1.427563 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 1.783163 1.212025 -0.418004 2 6 0 0.845336 1.361585 0.605246 3 6 0 -0.598480 1.202524 0.319973 4 6 0 -0.923284 0.328934 -0.828932 5 6 0 0.218251 -0.261113 -1.544163 6 6 0 1.453782 0.366879 -1.486728 7 1 0 2.781214 1.611994 -0.288424 8 1 0 1.107385 1.960666 1.482054 9 1 0 -0.018658 -0.921049 -2.374697 10 1 0 2.206508 0.115181 -2.239744 11 6 0 -2.187117 0.023449 -1.174353 12 1 0 -3.056890 0.396497 -0.652080 13 6 0 -1.512145 1.767578 1.123784 14 1 0 -1.260223 2.387345 1.973190 15 1 0 -2.440939 -0.626541 -1.998550 16 1 0 -2.579402 1.646914 0.986273 17 8 0 0.972343 -0.314759 1.342120 18 16 0 0.476944 -1.482900 0.484087 19 8 0 -0.828236 -2.042212 0.631088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2346977 1.2005229 1.0152683 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.4328902818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Exo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992631 -0.062551 -0.031356 -0.098933 Ang= -13.92 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) = 0.148811522117E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.0004 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 0.006771801 -0.006388718 0.002104796 2 6 -0.005472326 0.005016175 0.006227860 3 6 -0.007589215 0.002961016 -0.004807342 4 6 -0.008286095 -0.007802838 -0.007193088 5 6 -0.005375133 0.005102350 0.004581602 6 6 0.008478055 0.001814452 0.003296421 7 1 0.002545757 -0.000999080 -0.001487251 8 1 -0.001946749 -0.000102844 0.003833400 9 1 -0.001299993 -0.001603978 0.003248905 10 1 0.000226400 0.002262005 0.000013849 11 6 0.001143957 0.001447058 -0.002332851 12 1 0.000821392 -0.000041554 -0.000026733 13 6 0.000542308 -0.000386452 -0.002527929 14 1 -0.000027523 -0.000490817 0.000240122 15 1 0.000130709 0.000403683 0.000597394 16 1 0.000445803 0.000374789 -0.000183588 17 8 0.006381185 -0.019046445 -0.005000848 18 16 0.007278042 0.023812539 -0.002815833 19 8 -0.004768376 -0.006331341 0.002231114 ------------------------------------------------------------------- Cartesian Forces: Max 0.023812539 RMS 0.005631489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016987834 RMS 0.003283816 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.60D-03 DEPred=-7.09D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.91D-01 DXNew= 2.4000D+00 1.4744D+00 Trust test= 1.21D+00 RLast= 4.91D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01144 0.01328 0.01568 0.02016 0.02085 Eigenvalues --- 0.02435 0.02719 0.02800 0.02834 0.02835 Eigenvalues --- 0.02858 0.03052 0.04337 0.04616 0.06052 Eigenvalues --- 0.08632 0.10081 0.10757 0.13088 0.14656 Eigenvalues --- 0.15728 0.15996 0.16000 0.16000 0.16079 Eigenvalues --- 0.16142 0.17316 0.18563 0.21240 0.22255 Eigenvalues --- 0.24885 0.25227 0.28241 0.33114 0.34383 Eigenvalues --- 0.34811 0.34817 0.34961 0.35010 0.35638 Eigenvalues --- 0.36000 0.36035 0.36055 0.36292 0.41580 Eigenvalues --- 0.50350 0.56391 0.58269 0.75847 0.81753 Eigenvalues --- 0.91375 RFO step: Lambda=-5.58091018D-03 EMin= 1.14411448D-02 Quartic linear search produced a step of 0.59364. Iteration 1 RMS(Cart)= 0.07746016 RMS(Int)= 0.00309145 Iteration 2 RMS(Cart)= 0.00316030 RMS(Int)= 0.00151897 Iteration 3 RMS(Cart)= 0.00000793 RMS(Int)= 0.00151895 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00151895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63813 0.00905 -0.01025 0.02650 0.01509 2.65322 R2 2.64895 -0.00610 0.01532 -0.02282 -0.00858 2.64037 R3 2.04656 0.00074 0.00154 0.00163 0.00317 2.04973 R4 2.79736 0.01015 -0.00994 0.03550 0.02570 2.82306 R5 2.06695 0.00116 -0.00285 0.00385 0.00100 2.06795 R6 3.46869 -0.00437 -0.00841 -0.03547 -0.04313 3.42555 R7 2.79567 0.00388 -0.00669 0.01962 0.01508 2.81076 R8 2.53546 -0.00029 0.00005 0.00004 0.00009 2.53555 R9 2.77913 0.00724 -0.00905 0.02668 0.01930 2.79843 R10 2.54230 -0.00148 -0.00905 0.00366 -0.00539 2.53691 R11 2.62135 0.00606 -0.00407 0.01808 0.01416 2.63551 R12 2.05401 0.00080 -0.00193 0.00317 0.00124 2.05525 R13 4.50115 -0.00290 -0.02026 -0.07304 -0.09467 4.40649 R14 2.06749 -0.00068 0.00212 -0.00327 -0.00114 2.06634 R15 2.04269 -0.00071 -0.00247 -0.00079 -0.00326 2.03943 R16 2.04074 -0.00048 -0.00290 0.00024 -0.00266 2.03809 R17 2.04324 -0.00042 -0.00097 -0.00106 -0.00203 2.04121 R18 2.04624 -0.00039 -0.00074 -0.00075 -0.00149 2.04475 R19 2.89455 -0.01699 -0.02144 -0.03076 -0.05296 2.84159 R20 2.69770 0.00672 -0.01483 0.00420 -0.01063 2.68707 A1 2.05507 -0.00025 -0.00137 0.00057 -0.00354 2.05153 A2 2.08498 0.00285 -0.01085 0.02153 0.01140 2.09638 A3 2.12991 -0.00267 0.00795 -0.02152 -0.01277 2.11714 A4 2.09723 0.00112 -0.02465 -0.00265 -0.03120 2.06604 A5 2.07750 0.00006 -0.00085 0.01073 0.00978 2.08729 A6 1.72129 -0.00564 -0.00008 -0.01939 -0.01527 1.70602 A7 2.03422 -0.00083 0.01025 0.00078 0.01288 2.04710 A8 1.61753 0.00399 0.03402 0.01914 0.05166 1.66920 A9 1.73333 0.00101 0.00759 -0.02147 -0.01564 1.71770 A10 2.01225 -0.00205 0.00045 -0.00660 -0.00960 2.00264 A11 2.09842 0.00257 0.00288 0.00839 0.01253 2.11095 A12 2.17055 -0.00056 -0.00268 0.00021 -0.00118 2.16937 A13 2.03106 -0.00321 0.00327 -0.01877 -0.01741 2.01365 A14 2.14092 0.00128 -0.00453 0.00975 0.00575 2.14667 A15 2.10972 0.00190 0.00205 0.01044 0.01302 2.12275 A16 2.08242 0.00396 -0.02327 0.01447 -0.01375 2.06867 A17 2.03312 -0.00220 0.01328 -0.00555 0.01097 2.04409 A18 1.44645 0.00551 0.03972 0.02511 0.06654 1.51300 A19 2.09514 -0.00179 -0.00400 -0.00333 -0.00754 2.08760 A20 1.67119 -0.00384 0.03542 0.00859 0.04565 1.71685 A21 1.94216 -0.00025 -0.04146 -0.04294 -0.08518 1.85698 A22 2.11042 -0.00106 -0.00480 -0.00762 -0.01385 2.09657 A23 2.09646 -0.00178 0.01132 -0.01457 -0.00330 2.09317 A24 2.07163 0.00277 -0.00869 0.02191 0.01327 2.08490 A25 2.15733 0.00015 -0.00043 0.00243 0.00192 2.15925 A26 2.15727 -0.00051 -0.00211 -0.00236 -0.00456 2.15272 A27 1.96855 0.00037 0.00289 -0.00014 0.00266 1.97122 A28 2.15722 -0.00016 0.00077 -0.00124 -0.00054 2.15667 A29 2.15097 0.00018 -0.00077 0.00183 0.00098 2.15196 A30 1.97500 -0.00002 0.00020 -0.00060 -0.00048 1.97452 A31 2.03669 0.00524 0.04933 0.02269 0.07067 2.10736 A32 1.69203 -0.00035 -0.03760 -0.00977 -0.04876 1.64327 A33 1.76130 0.00286 0.00690 0.01270 0.02210 1.78341 A34 2.13745 0.00199 0.06026 0.03384 0.09266 2.23011 D1 -0.49090 -0.00199 -0.07790 -0.02958 -0.10640 -0.59730 D2 3.06876 -0.00272 -0.03419 -0.05354 -0.08747 2.98129 D3 1.22316 -0.00044 -0.04287 -0.01943 -0.06240 1.16076 D4 2.82112 -0.00123 -0.04568 -0.03116 -0.07603 2.74509 D5 0.09760 -0.00196 -0.00197 -0.05511 -0.05711 0.04049 D6 -1.74800 0.00032 -0.01065 -0.02101 -0.03204 -1.78004 D7 0.03798 -0.00008 0.00577 0.00546 0.01110 0.04909 D8 -2.99845 0.00052 0.03934 0.00729 0.04689 -2.95156 D9 3.00448 -0.00028 -0.02867 0.01162 -0.01712 2.98736 D10 -0.03195 0.00032 0.00490 0.01344 0.01867 -0.01329 D11 0.46227 0.00151 0.07577 0.02454 0.09937 0.56164 D12 -2.74388 0.00074 0.08518 0.05725 0.14198 -2.60191 D13 -3.08739 0.00241 0.03130 0.05025 0.08048 -3.00691 D14 -0.01036 0.00164 0.04070 0.08297 0.12308 0.11272 D15 -1.31067 0.00550 0.05795 0.03611 0.09272 -1.21795 D16 1.76636 0.00473 0.06736 0.06882 0.13532 1.90168 D17 -1.17278 -0.00167 -0.02016 -0.02055 -0.04187 -1.21465 D18 0.94002 -0.00053 -0.03881 -0.02216 -0.06559 0.87442 D19 2.99010 -0.00041 -0.02133 -0.02032 -0.04383 2.94628 D20 -0.00650 -0.00009 -0.00428 -0.00121 -0.00622 -0.01272 D21 3.07706 -0.00050 0.00889 0.02699 0.03548 3.11254 D22 -3.08051 0.00059 -0.01442 -0.03577 -0.05101 -3.13151 D23 0.00305 0.00017 -0.00126 -0.00758 -0.00931 -0.00625 D24 0.04712 0.00015 -0.00009 -0.03278 -0.03311 0.01401 D25 -3.09338 0.00005 -0.01719 -0.02690 -0.04433 -3.13771 D26 3.11799 -0.00074 0.01040 0.00284 0.01348 3.13146 D27 -0.02251 -0.00084 -0.00671 0.00872 0.00225 -0.02026 D28 -0.42253 -0.00246 -0.06472 -0.02551 -0.08897 -0.51150 D29 3.11839 -0.00192 -0.02351 -0.03923 -0.06123 3.05716 D30 1.19395 -0.00421 0.00413 -0.00310 0.00022 1.19417 D31 2.77599 -0.00203 -0.07731 -0.05317 -0.12981 2.64618 D32 0.03372 -0.00149 -0.03609 -0.06689 -0.10206 -0.06834 D33 -1.89073 -0.00378 -0.00845 -0.03076 -0.04061 -1.93134 D34 0.01182 0.00064 0.00565 -0.01078 -0.00563 0.00619 D35 -3.12156 0.00060 -0.01343 0.00128 -0.01265 -3.13420 D36 3.09282 0.00004 0.01942 0.01772 0.03763 3.13045 D37 -0.04055 0.00000 0.00035 0.02977 0.03061 -0.00994 D38 0.42386 0.00302 0.06608 0.02654 0.09193 0.51579 D39 -2.82143 0.00217 0.03353 0.02261 0.05534 -2.76608 D40 -3.13142 0.00244 0.02640 0.04044 0.06770 -3.06372 D41 -0.09352 0.00159 -0.00615 0.03652 0.03111 -0.06240 D42 -1.06044 -0.00138 -0.00103 -0.00781 -0.00807 -1.06850 D43 1.97747 -0.00223 -0.03357 -0.01173 -0.04465 1.93281 D44 -1.24810 -0.00163 0.00270 -0.02317 -0.01998 -1.26808 D45 0.93437 0.00117 0.05673 0.01308 0.06807 1.00244 D46 0.82712 0.00295 -0.02643 -0.00817 -0.02946 0.79767 D47 3.00959 0.00575 0.02760 0.02808 0.05860 3.06819 D48 3.01569 -0.00131 -0.02686 -0.02446 -0.04815 2.96754 D49 -1.08503 0.00150 0.02717 0.01179 0.03990 -1.04513 D50 0.18246 0.00088 0.02952 0.02589 0.05466 0.23712 D51 -1.69682 -0.00305 0.02492 0.00598 0.03326 -1.66356 Item Value Threshold Converged? Maximum Force 0.016988 0.000450 NO RMS Force 0.003284 0.000300 NO Maximum Displacement 0.297254 0.001800 NO RMS Displacement 0.077200 0.001200 NO Predicted change in Energy=-4.196162D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.158797 -0.027184 2.358980 2 6 0 -10.490231 0.414893 2.414965 3 6 0 -11.497333 -0.252128 1.536009 4 6 0 -11.237989 -1.693166 1.274338 5 6 0 -10.017518 -2.243445 1.907272 6 6 0 -8.938866 -1.387779 2.129544 7 1 0 -8.353952 0.628717 2.672875 8 1 0 -10.707077 1.436867 2.740646 9 1 0 -9.843156 -3.311805 1.802102 10 1 0 -7.936711 -1.807064 2.254222 11 6 0 -12.054090 -2.460215 0.534165 12 1 0 -12.956319 -2.097223 0.066260 13 6 0 -12.554479 0.424169 1.061270 14 1 0 -12.736135 1.469033 1.266233 15 1 0 -11.874967 -3.507029 0.346348 16 1 0 -13.307990 -0.021521 0.425358 17 8 0 -10.972901 -0.454614 3.930537 18 16 0 -11.107836 -1.952151 3.947788 19 8 0 -12.289689 -2.722349 3.769112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404023 0.000000 3 C 2.489303 1.493899 0.000000 4 C 2.876627 2.510794 1.487388 0.000000 5 C 2.419350 2.747357 2.508591 1.480865 0.000000 6 C 1.397222 2.395376 2.861423 2.471965 1.394654 7 H 1.084671 2.162389 3.456760 3.957868 3.406305 8 H 2.164783 1.094314 2.219991 3.497004 3.835975 9 H 3.401058 3.831786 3.488371 2.200929 1.087592 10 H 2.161582 3.388715 3.951162 3.445516 2.154196 11 C 4.199084 3.774826 2.487834 1.342475 2.465773 12 H 4.895180 4.231871 2.773658 2.139011 3.470915 13 C 3.663117 2.468541 1.341757 2.502329 3.777307 14 H 4.028660 2.734023 2.137710 3.499144 4.645890 15 H 4.851555 4.645228 3.486012 2.134714 2.735552 16 H 4.577633 3.476889 2.136634 2.792860 4.237950 17 O 2.437922 1.812725 2.459633 2.942733 2.864659 18 S 3.166790 2.886846 2.976317 2.689117 2.331812 19 O 4.365188 3.861871 3.422947 2.896410 2.976333 6 7 8 9 10 6 C 0.000000 7 H 2.168776 0.000000 8 H 3.388015 2.488955 0.000000 9 H 2.151008 4.301591 4.917023 0.000000 10 H 1.093461 2.506469 4.293556 2.470464 0.000000 11 C 3.660598 5.273197 4.676564 2.687211 4.509768 12 H 4.571693 5.950375 4.970032 3.765653 5.483414 13 C 4.182944 4.503725 2.694208 4.675212 5.265483 14 H 4.829693 4.678493 2.508387 5.613635 5.894353 15 H 4.036298 5.908864 5.615937 2.507108 4.694649 16 H 4.884686 5.478744 3.775209 4.972572 5.948406 17 O 2.872573 3.100680 2.250379 3.737659 3.722580 18 S 2.885993 3.983736 3.619840 2.837612 3.597950 19 O 3.961979 5.284070 4.567437 3.194075 4.699048 11 12 13 14 15 11 C 0.000000 12 H 1.079219 0.000000 13 C 2.974542 2.740244 0.000000 14 H 4.054639 3.769164 1.080162 0.000000 15 H 1.078508 1.798700 4.053044 5.133127 0.000000 16 H 2.744327 2.135688 1.082036 1.804394 3.769425 17 O 4.089834 4.643785 3.392099 3.729333 4.793471 18 S 3.578596 4.301650 4.008947 4.641830 3.997062 19 O 3.254090 3.813960 4.159699 4.902183 3.535963 16 17 18 19 16 H 0.000000 17 O 4.233968 0.000000 18 S 4.579904 1.503702 0.000000 19 O 4.417250 2.627281 1.421938 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166664 2.124617 -0.493492 2 6 0 -0.684350 1.438970 0.616991 3 6 0 -1.363139 0.127916 0.388699 4 6 0 -0.818900 -0.665742 -0.745423 5 6 0 0.297253 -0.032977 -1.484865 6 6 0 0.355342 1.359394 -1.539520 7 1 0 -0.008028 3.196562 -0.445734 8 1 0 -0.961947 1.997882 1.515923 9 1 0 0.770234 -0.621692 -2.267527 10 1 0 0.926080 1.842868 -2.337121 11 6 0 -1.283114 -1.881131 -1.076445 12 1 0 -2.087128 -2.377694 -0.555195 13 6 0 -2.364731 -0.278221 1.183795 14 1 0 -2.744935 0.304183 2.010234 15 1 0 -0.888314 -2.464193 -1.893360 16 1 0 -2.880172 -1.220899 1.055418 17 8 0 0.873565 0.731131 1.215186 18 16 0 1.574009 -0.350578 0.440329 19 8 0 1.483921 -1.756721 0.631520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2631277 1.1539811 0.9715690 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 351.1242173076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Exo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.871920 0.006476 -0.028124 -0.488796 Ang= 58.63 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) = 0.959474089956E-02 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007201877 -0.005380502 0.003092351 2 6 -0.009284898 -0.002319239 0.005235731 3 6 -0.003146385 0.001816576 -0.000624188 4 6 -0.001271752 -0.002493288 -0.001843366 5 6 -0.009657392 0.002203043 0.005490598 6 6 0.005292489 0.002616499 0.004049859 7 1 0.000652464 -0.000188411 -0.001835802 8 1 -0.001562155 -0.001163606 0.001590176 9 1 -0.001578970 -0.000578075 0.000371794 10 1 -0.000422496 0.001238962 -0.001213285 11 6 0.001574034 0.001266612 -0.000684410 12 1 -0.000108062 0.000043929 0.000157542 13 6 0.003721174 -0.001362701 0.000031794 14 1 -0.000122287 -0.000018401 0.000387284 15 1 0.000085372 -0.000559581 0.000254400 16 1 0.000092896 -0.000040943 0.000137430 17 8 0.001513661 0.002231257 -0.006734411 18 16 0.014212156 0.008141921 -0.008469858 19 8 -0.007191726 -0.005454052 0.000606361 ------------------------------------------------------------------- Cartesian Forces: Max 0.014212156 RMS 0.004029226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009269713 RMS 0.002039023 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.29D-03 DEPred=-4.20D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 2.4796D+00 1.5334D+00 Trust test= 1.26D+00 RLast= 5.11D-01 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01100 0.01247 0.01584 0.01991 0.02112 Eigenvalues --- 0.02273 0.02666 0.02790 0.02834 0.02835 Eigenvalues --- 0.02868 0.02907 0.04424 0.04693 0.06044 Eigenvalues --- 0.08575 0.09991 0.10729 0.12653 0.14292 Eigenvalues --- 0.15531 0.15807 0.15998 0.16000 0.16001 Eigenvalues --- 0.16084 0.17267 0.18000 0.20540 0.22016 Eigenvalues --- 0.24935 0.25372 0.27697 0.33033 0.34247 Eigenvalues --- 0.34808 0.34817 0.34957 0.35011 0.35598 Eigenvalues --- 0.36000 0.36033 0.36055 0.36324 0.45354 Eigenvalues --- 0.50052 0.56622 0.56813 0.74990 0.81360 Eigenvalues --- 0.90938 RFO step: Lambda=-2.94360377D-03 EMin= 1.09986840D-02 Quartic linear search produced a step of 0.47295. Iteration 1 RMS(Cart)= 0.05862559 RMS(Int)= 0.00169976 Iteration 2 RMS(Cart)= 0.00204495 RMS(Int)= 0.00071038 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00071038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65322 0.00731 0.00713 0.01649 0.02314 2.67636 R2 2.64037 -0.00385 -0.00406 -0.00483 -0.00933 2.63103 R3 2.04973 -0.00016 0.00150 -0.00075 0.00075 2.05048 R4 2.82306 0.00016 0.01216 -0.01051 0.00167 2.82473 R5 2.06795 -0.00030 0.00047 -0.00254 -0.00206 2.06589 R6 3.42555 -0.00927 -0.02040 -0.06738 -0.08790 3.33766 R7 2.81076 -0.00001 0.00713 -0.00894 -0.00069 2.81006 R8 2.53555 -0.00382 0.00004 -0.01020 -0.01016 2.52540 R9 2.79843 -0.00064 0.00913 -0.00908 0.00096 2.79939 R10 2.53691 -0.00122 -0.00255 -0.00691 -0.00946 2.52745 R11 2.63551 0.00473 0.00670 0.00918 0.01594 2.65146 R12 2.05525 0.00028 0.00059 0.00050 0.00109 2.05634 R13 4.40649 -0.00876 -0.04477 -0.10197 -0.14707 4.25941 R14 2.06634 -0.00100 -0.00054 -0.00357 -0.00411 2.06223 R15 2.03943 0.00004 -0.00154 0.00003 -0.00151 2.03792 R16 2.03809 0.00051 -0.00126 0.00185 0.00060 2.03868 R17 2.04121 0.00008 -0.00096 0.00031 -0.00065 2.04056 R18 2.04475 -0.00013 -0.00070 -0.00047 -0.00117 2.04358 R19 2.84159 -0.00266 -0.02505 -0.01016 -0.03579 2.80580 R20 2.68707 0.00886 -0.00503 0.00936 0.00433 2.69140 A1 2.05153 -0.00095 -0.00167 -0.00400 -0.00696 2.04457 A2 2.09638 0.00136 0.00539 0.00799 0.01386 2.11024 A3 2.11714 -0.00027 -0.00604 0.00113 -0.00437 2.11278 A4 2.06604 0.00028 -0.01476 -0.00332 -0.01974 2.04630 A5 2.08729 0.00067 0.00463 0.01068 0.01539 2.10268 A6 1.70602 -0.00184 -0.00722 -0.00166 -0.00708 1.69894 A7 2.04710 -0.00075 0.00609 -0.00744 0.00007 2.04717 A8 1.66920 0.00208 0.02443 0.01391 0.03769 1.70689 A9 1.71770 -0.00067 -0.00740 -0.01207 -0.02011 1.69759 A10 2.00264 0.00026 -0.00454 -0.00035 -0.00677 1.99588 A11 2.11095 -0.00048 0.00593 -0.00256 0.00386 2.11481 A12 2.16937 0.00021 -0.00056 0.00317 0.00308 2.17245 A13 2.01365 -0.00100 -0.00823 -0.00385 -0.01302 2.00063 A14 2.14667 0.00096 0.00272 0.00410 0.00691 2.15358 A15 2.12275 0.00004 0.00616 -0.00010 0.00615 2.12890 A16 2.06867 0.00187 -0.00650 0.00353 -0.00562 2.06305 A17 2.04409 -0.00133 0.00519 -0.01357 -0.00641 2.03768 A18 1.51300 0.00183 0.03147 0.02636 0.05825 1.57125 A19 2.08760 -0.00048 -0.00357 0.00464 0.00109 2.08868 A20 1.71685 -0.00212 0.02159 -0.00441 0.01772 1.73457 A21 1.85698 0.00051 -0.04029 -0.00854 -0.04934 1.80764 A22 2.09657 -0.00079 -0.00655 -0.01122 -0.01852 2.07805 A23 2.09317 -0.00043 -0.00156 0.00306 0.00176 2.09492 A24 2.08490 0.00128 0.00628 0.01043 0.01693 2.10182 A25 2.15925 0.00002 0.00091 -0.00002 0.00085 2.16010 A26 2.15272 -0.00020 -0.00216 -0.00139 -0.00358 2.14914 A27 1.97122 0.00018 0.00126 0.00140 0.00263 1.97385 A28 2.15667 -0.00009 -0.00026 -0.00046 -0.00075 2.15593 A29 2.15196 -0.00004 0.00047 -0.00063 -0.00019 2.15176 A30 1.97452 0.00013 -0.00023 0.00123 0.00097 1.97549 A31 2.10736 -0.00017 0.03342 0.00022 0.03313 2.14049 A32 1.64327 0.00166 -0.02306 0.01283 -0.01069 1.63258 A33 1.78341 0.00073 0.01045 0.00116 0.01143 1.79483 A34 2.23011 -0.00090 0.04383 0.01617 0.05927 2.28938 D1 -0.59730 -0.00020 -0.05032 -0.01537 -0.06515 -0.66245 D2 2.98129 -0.00053 -0.04137 -0.01324 -0.05445 2.92684 D3 1.16076 0.00122 -0.02951 -0.00096 -0.03039 1.13038 D4 2.74509 -0.00092 -0.03596 -0.04346 -0.07905 2.66604 D5 0.04049 -0.00125 -0.02701 -0.04134 -0.06835 -0.02786 D6 -1.78004 0.00050 -0.01515 -0.02906 -0.04428 -1.82432 D7 0.04909 0.00011 0.00525 -0.00495 0.00030 0.04938 D8 -2.95156 -0.00056 0.02218 -0.02438 -0.00239 -2.95395 D9 2.98736 0.00104 -0.00810 0.02432 0.01643 3.00379 D10 -0.01329 0.00037 0.00883 0.00490 0.01374 0.00045 D11 0.56164 0.00035 0.04700 0.01991 0.06623 0.62787 D12 -2.60191 0.00018 0.06715 0.03249 0.09920 -2.50271 D13 -3.00691 0.00102 0.03806 0.02234 0.05993 -2.94698 D14 0.11272 0.00084 0.05821 0.03493 0.09290 0.20562 D15 -1.21795 0.00123 0.04385 0.01457 0.05773 -1.16022 D16 1.90168 0.00106 0.06400 0.02716 0.09070 1.99238 D17 -1.21465 -0.00073 -0.01980 0.02382 0.00340 -1.21125 D18 0.87442 -0.00035 -0.03102 0.02306 -0.01020 0.86422 D19 2.94628 -0.00079 -0.02073 0.01616 -0.00599 2.94028 D20 -0.01272 -0.00015 -0.00294 -0.00352 -0.00678 -0.01949 D21 3.11254 -0.00041 0.01678 0.00624 0.02288 3.13543 D22 -3.13151 0.00005 -0.02412 -0.01650 -0.04100 3.11067 D23 -0.00625 -0.00022 -0.00440 -0.00675 -0.01134 -0.01760 D24 0.01401 -0.00023 -0.01566 -0.01914 -0.03505 -0.02104 D25 -3.13771 0.00016 -0.02097 -0.00098 -0.02220 3.12328 D26 3.13146 -0.00042 0.00637 -0.00536 0.00126 3.13272 D27 -0.02026 -0.00004 0.00107 0.01280 0.01411 -0.00615 D28 -0.51150 -0.00082 -0.04208 -0.02048 -0.06222 -0.57372 D29 3.05716 -0.00082 -0.02896 -0.00846 -0.03685 3.02032 D30 1.19417 -0.00222 0.00011 -0.01120 -0.01076 1.18341 D31 2.64618 -0.00057 -0.06139 -0.03014 -0.09142 2.55476 D32 -0.06834 -0.00057 -0.04827 -0.01812 -0.06605 -0.13439 D33 -1.93134 -0.00197 -0.01921 -0.02086 -0.03996 -1.97130 D34 0.00619 0.00000 -0.00266 -0.01472 -0.01780 -0.01161 D35 -3.13420 0.00040 -0.00598 0.00353 -0.00286 -3.13707 D36 3.13045 -0.00029 0.01780 -0.00440 0.01381 -3.13892 D37 -0.00994 0.00011 0.01448 0.01386 0.02875 0.01881 D38 0.51579 0.00063 0.04348 0.02315 0.06647 0.58226 D39 -2.76608 0.00116 0.02618 0.04189 0.06793 -2.69815 D40 -3.06372 0.00044 0.03202 0.00629 0.03842 -3.02530 D41 -0.06240 0.00097 0.01472 0.02503 0.03988 -0.02252 D42 -1.06850 -0.00060 -0.00381 -0.00527 -0.00929 -1.07779 D43 1.93281 -0.00008 -0.02112 0.01348 -0.00783 1.92498 D44 -1.26808 0.00034 -0.00945 0.02639 0.01689 -1.25119 D45 1.00244 0.00016 0.03220 0.04824 0.07946 1.08190 D46 0.79767 0.00245 -0.01393 0.03348 0.02156 0.81923 D47 3.06819 0.00227 0.02771 0.05534 0.08413 -3.13087 D48 2.96754 0.00114 -0.02277 0.03338 0.01212 2.97966 D49 -1.04513 0.00095 0.01887 0.05524 0.07469 -0.97044 D50 0.23712 -0.00019 0.02585 -0.02781 -0.00246 0.23466 D51 -1.66356 -0.00223 0.01573 -0.04569 -0.02995 -1.69351 Item Value Threshold Converged? Maximum Force 0.009270 0.000450 NO RMS Force 0.002039 0.000300 NO Maximum Displacement 0.204493 0.001800 NO RMS Displacement 0.058241 0.001200 NO Predicted change in Energy=-2.204638D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.179760 -0.027419 2.347281 2 6 0 -10.525565 0.401522 2.450440 3 6 0 -11.521770 -0.246708 1.543941 4 6 0 -11.271042 -1.690168 1.289404 5 6 0 -10.064424 -2.233880 1.954920 6 6 0 -8.960801 -1.384164 2.124227 7 1 0 -8.361751 0.636116 2.607969 8 1 0 -10.761534 1.402822 2.820377 9 1 0 -9.911250 -3.309192 1.888927 10 1 0 -7.954103 -1.796403 2.210967 11 6 0 -12.052971 -2.447194 0.512022 12 1 0 -12.935703 -2.081136 0.012244 13 6 0 -12.532202 0.450194 1.015475 14 1 0 -12.704545 1.496913 1.217178 15 1 0 -11.869479 -3.495184 0.333397 16 1 0 -13.262140 0.020279 0.343298 17 8 0 -10.931919 -0.482656 3.924418 18 16 0 -11.049012 -1.962259 3.964211 19 8 0 -12.186067 -2.815480 3.877325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416271 0.000000 3 C 2.485650 1.494780 0.000000 4 C 2.873551 2.505775 1.487020 0.000000 5 C 2.409366 2.720944 2.498322 1.481371 0.000000 6 C 1.392284 2.396576 2.861661 2.475436 1.403092 7 H 1.085070 2.182186 3.449239 3.951479 3.400359 8 H 2.184358 1.093223 2.219955 3.488562 3.802707 9 H 3.393405 3.802904 3.477298 2.197659 1.088170 10 H 2.156414 3.391259 3.946483 3.444220 2.170346 11 C 4.180768 3.769034 2.487804 1.337469 2.466125 12 H 4.876193 4.232867 2.776766 2.134266 3.470096 13 C 3.638775 2.467405 1.336383 2.499342 3.765201 14 H 4.003103 2.732905 2.132122 3.495372 4.629613 15 H 4.828634 4.633821 3.484094 2.128417 2.734675 16 H 4.547972 3.474800 2.131129 2.790200 4.231305 17 O 2.400971 1.766212 2.463792 2.918285 2.774573 18 S 3.138817 2.855340 3.004052 2.697763 2.253984 19 O 4.376322 3.891320 3.533350 2.966637 2.921518 6 7 8 9 10 6 C 0.000000 7 H 2.162036 0.000000 8 H 3.390363 2.528223 0.000000 9 H 2.159734 4.299235 4.877875 0.000000 10 H 1.091286 2.498187 4.299778 2.494527 0.000000 11 C 3.645648 5.246417 4.671074 2.688099 4.484491 12 H 4.554788 5.919653 4.974997 3.765286 5.452687 13 C 4.165226 4.468027 2.701932 4.665329 5.237880 14 H 4.810298 4.640596 2.520792 5.599321 5.865173 15 H 4.015456 5.877540 5.603845 2.507774 4.662756 16 H 4.862683 5.433396 3.781584 4.970192 5.913018 17 O 2.817572 3.096845 2.191567 3.629642 3.678211 18 S 2.842598 3.976470 3.565778 2.723148 3.560876 19 O 3.940096 5.305673 4.576080 3.061417 4.660986 11 12 13 14 15 11 C 0.000000 12 H 1.078422 0.000000 13 C 2.979594 2.752621 0.000000 14 H 4.059282 3.782557 1.079818 0.000000 15 H 1.078823 1.799862 4.058379 5.138038 0.000000 16 H 2.752994 2.152232 1.081415 1.804169 3.781280 17 O 4.093972 4.677115 3.448632 3.793421 4.780144 18 S 3.627768 4.380843 4.088377 4.717293 4.025648 19 O 3.388010 4.005005 4.355986 5.093322 3.622382 16 17 18 19 16 H 0.000000 17 O 4.302011 0.000000 18 S 4.683952 1.484763 0.000000 19 O 4.657125 2.648995 1.424229 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284943 2.064469 -0.588009 2 6 0 -0.740069 1.404924 0.579759 3 6 0 -1.390082 0.070570 0.402692 4 6 0 -0.797775 -0.761515 -0.678065 5 6 0 0.316761 -0.118245 -1.411875 6 6 0 0.281159 1.273747 -1.584373 7 1 0 -0.217273 3.146748 -0.626338 8 1 0 -1.006326 1.977813 1.471970 9 1 0 0.851896 -0.736519 -2.129845 10 1 0 0.803674 1.740482 -2.421058 11 6 0 -1.234558 -1.987493 -0.986320 12 1 0 -2.044246 -2.481847 -0.473473 13 6 0 -2.423913 -0.301582 1.163359 14 1 0 -2.837062 0.312162 1.949891 15 1 0 -0.799093 -2.589280 -1.768678 16 1 0 -2.929934 -1.251008 1.053844 17 8 0 0.832903 0.832349 1.143164 18 16 0 1.599024 -0.226550 0.438669 19 8 0 1.696410 -1.627724 0.674584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3009894 1.1325132 0.9533962 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 351.3047487819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Exo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999329 0.025109 -0.001987 -0.026589 Ang= 4.20 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) = 0.631712891578E-02 A.U. after 17 cycles NFock= 16 Conv=0.22D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010487022 -0.007668420 0.000366670 2 6 -0.010064588 -0.006875874 0.014403466 3 6 0.001070920 -0.000535175 -0.000566440 4 6 0.003198719 0.001624512 -0.000669509 5 6 -0.011641020 -0.004657398 0.011495815 6 6 0.005360990 0.010209888 0.003317952 7 1 -0.001118617 0.000510503 -0.001411929 8 1 0.000278694 0.000605969 -0.000360972 9 1 0.000145673 -0.000899390 -0.002059205 10 1 -0.000765693 -0.000130767 -0.001479623 11 6 -0.002127559 -0.002077596 -0.001618974 12 1 -0.000561562 -0.000003696 -0.000227034 13 6 -0.001352489 0.001269966 -0.000395258 14 1 -0.000214476 0.000595464 -0.000142584 15 1 0.000047222 -0.000714458 -0.000419159 16 1 -0.000427757 -0.000054403 -0.000259850 17 8 0.000868711 0.026124871 -0.009996826 18 16 0.012592200 -0.014014286 -0.009810647 19 8 -0.005776389 -0.003309710 -0.000165893 ------------------------------------------------------------------- Cartesian Forces: Max 0.026124871 RMS 0.006325761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016683264 RMS 0.002897235 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.28D-03 DEPred=-2.20D-03 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-01 DXNew= 2.5789D+00 1.2169D+00 Trust test= 1.49D+00 RLast= 4.06D-01 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00581 0.01201 0.01581 0.01839 0.02075 Eigenvalues --- 0.02144 0.02678 0.02817 0.02835 0.02836 Eigenvalues --- 0.02868 0.02891 0.04479 0.05044 0.06236 Eigenvalues --- 0.08209 0.09498 0.10412 0.11288 0.13099 Eigenvalues --- 0.15020 0.15636 0.15999 0.16000 0.16004 Eigenvalues --- 0.16082 0.17107 0.17660 0.20226 0.21823 Eigenvalues --- 0.24932 0.25408 0.28184 0.32965 0.34131 Eigenvalues --- 0.34806 0.34820 0.34970 0.34993 0.35961 Eigenvalues --- 0.36028 0.36046 0.36128 0.36379 0.45978 Eigenvalues --- 0.49869 0.54928 0.57908 0.80541 0.88452 Eigenvalues --- 1.05048 RFO step: Lambda=-6.06447416D-03 EMin= 5.81492640D-03 Quartic linear search produced a step of 1.06883. Iteration 1 RMS(Cart)= 0.10073773 RMS(Int)= 0.01639759 Iteration 2 RMS(Cart)= 0.02228555 RMS(Int)= 0.00147500 Iteration 3 RMS(Cart)= 0.00010974 RMS(Int)= 0.00147312 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00147312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67636 0.00835 0.02474 0.03867 0.06299 2.73935 R2 2.63103 -0.00463 -0.00997 -0.02555 -0.03597 2.59507 R3 2.05048 -0.00087 0.00080 -0.00235 -0.00155 2.04893 R4 2.82473 0.00200 0.00178 0.01778 0.01906 2.84378 R5 2.06589 0.00037 -0.00220 0.00206 -0.00014 2.06575 R6 3.33766 -0.01403 -0.09395 -0.14892 -0.24414 3.09352 R7 2.81006 0.00180 -0.00074 0.00458 0.00534 2.81540 R8 2.52540 0.00277 -0.01085 0.00220 -0.00866 2.51674 R9 2.79939 0.00083 0.00102 0.00854 0.01124 2.81063 R10 2.52745 0.00444 -0.01011 -0.00259 -0.01270 2.51475 R11 2.65146 0.00839 0.01704 0.03323 0.05027 2.70173 R12 2.05634 0.00103 0.00117 0.00589 0.00706 2.06340 R13 4.25941 -0.01070 -0.15720 -0.19021 -0.34695 3.91246 R14 2.06223 -0.00077 -0.00439 -0.00527 -0.00967 2.05257 R15 2.03792 0.00056 -0.00161 -0.00026 -0.00187 2.03605 R16 2.03868 0.00077 0.00064 0.00178 0.00242 2.04110 R17 2.04056 0.00058 -0.00070 0.00164 0.00094 2.04150 R18 2.04358 0.00047 -0.00125 0.00089 -0.00036 2.04321 R19 2.80580 0.01668 -0.03825 0.00615 -0.03321 2.77259 R20 2.69140 0.00660 0.00463 0.01607 0.02070 2.71210 A1 2.04457 -0.00036 -0.00744 -0.00863 -0.01895 2.02562 A2 2.11024 -0.00071 0.01482 0.00565 0.02148 2.13172 A3 2.11278 0.00123 -0.00467 0.00762 0.00396 2.11674 A4 2.04630 -0.00085 -0.02110 -0.01626 -0.04070 2.00560 A5 2.10268 0.00033 0.01645 0.00182 0.01819 2.12087 A6 1.69894 0.00028 -0.00756 -0.00033 -0.00507 1.69387 A7 2.04717 0.00001 0.00007 -0.00106 0.00139 2.04856 A8 1.70689 0.00185 0.04029 0.03923 0.07872 1.78561 A9 1.69759 -0.00093 -0.02149 -0.00275 -0.02494 1.67265 A10 1.99588 0.00069 -0.00723 -0.00700 -0.01883 1.97705 A11 2.11481 -0.00086 0.00412 0.00480 0.01060 2.12541 A12 2.17245 0.00016 0.00329 0.00215 0.00703 2.17948 A13 2.00063 -0.00023 -0.01392 -0.01382 -0.03000 1.97062 A14 2.15358 0.00037 0.00739 0.00641 0.01454 2.16812 A15 2.12890 -0.00014 0.00658 0.00749 0.01486 2.14375 A16 2.06305 -0.00051 -0.00600 -0.00700 -0.01942 2.04363 A17 2.03768 -0.00037 -0.00685 -0.01182 -0.01635 2.02134 A18 1.57125 0.00094 0.06226 0.05479 0.11791 1.68916 A19 2.08868 0.00035 0.00116 -0.00511 -0.00430 2.08438 A20 1.73457 -0.00067 0.01894 0.00054 0.02081 1.75537 A21 1.80764 0.00084 -0.05274 -0.00122 -0.05499 1.75265 A22 2.07805 0.00074 -0.01979 -0.01095 -0.03309 2.04496 A23 2.09492 0.00028 0.00188 0.00646 0.00952 2.10444 A24 2.10182 -0.00090 0.01809 0.00678 0.02593 2.12776 A25 2.16010 0.00008 0.00091 0.00018 0.00104 2.16114 A26 2.14914 0.00020 -0.00382 -0.00132 -0.00519 2.14395 A27 1.97385 -0.00028 0.00281 0.00119 0.00395 1.97780 A28 2.15593 0.00022 -0.00080 0.00173 0.00090 2.15683 A29 2.15176 0.00006 -0.00020 0.00043 0.00020 2.15196 A30 1.97549 -0.00028 0.00104 -0.00215 -0.00113 1.97436 A31 2.14049 -0.00287 0.03541 0.00429 0.03906 2.17956 A32 1.63258 0.00141 -0.01142 0.01650 0.00429 1.63687 A33 1.79483 -0.00029 0.01221 0.00464 0.01280 1.80764 A34 2.28938 -0.00144 0.06335 0.01603 0.07808 2.36746 D1 -0.66245 -0.00032 -0.06964 -0.05164 -0.11960 -0.78206 D2 2.92684 0.00092 -0.05820 -0.01367 -0.07129 2.85555 D3 1.13038 0.00176 -0.03248 -0.01067 -0.04293 1.08744 D4 2.66604 -0.00143 -0.08449 -0.07992 -0.16355 2.50249 D5 -0.02786 -0.00019 -0.07305 -0.04195 -0.11523 -0.14308 D6 -1.82432 0.00065 -0.04733 -0.03896 -0.08687 -1.91119 D7 0.04938 0.00027 0.00032 -0.00198 -0.00165 0.04773 D8 -2.95395 -0.00063 -0.00255 -0.02123 -0.02430 -2.97825 D9 3.00379 0.00117 0.01756 0.02612 0.04391 3.04770 D10 0.00045 0.00026 0.01469 0.00687 0.02126 0.02171 D11 0.62787 0.00035 0.07079 0.05033 0.11915 0.74702 D12 -2.50271 0.00051 0.10603 0.05503 0.15944 -2.34327 D13 -2.94698 -0.00075 0.06405 0.01450 0.07793 -2.86905 D14 0.20562 -0.00059 0.09930 0.01920 0.11822 0.32384 D15 -1.16022 -0.00079 0.06170 0.03297 0.09421 -1.06601 D16 1.99238 -0.00063 0.09694 0.03767 0.13450 2.12688 D17 -1.21125 0.00079 0.00363 0.01981 0.02179 -1.18945 D18 0.86422 0.00039 -0.01091 0.01167 -0.00329 0.86093 D19 2.94028 0.00060 -0.00640 0.01864 0.00969 2.94998 D20 -0.01949 0.00004 -0.00724 0.00112 -0.00639 -0.02588 D21 3.13543 -0.00007 0.02446 -0.00538 0.01922 -3.12854 D22 3.11067 -0.00013 -0.04382 -0.00374 -0.04812 3.06255 D23 -0.01760 -0.00024 -0.01213 -0.01025 -0.02251 -0.04011 D24 -0.02104 0.00003 -0.03746 -0.00080 -0.03887 -0.05991 D25 3.12328 -0.00004 -0.02373 -0.00678 -0.03112 3.09216 D26 3.13272 0.00020 0.00135 0.00445 0.00641 3.13913 D27 -0.00615 0.00014 0.01508 -0.00153 0.01416 0.00801 D28 -0.57372 -0.00030 -0.06650 -0.05769 -0.12336 -0.69708 D29 3.02032 0.00079 -0.03938 -0.00224 -0.04118 2.97913 D30 1.18341 -0.00060 -0.01150 -0.02787 -0.03792 1.14549 D31 2.55476 -0.00018 -0.09771 -0.05129 -0.14856 2.40620 D32 -0.13439 0.00090 -0.07059 0.00416 -0.06638 -0.20077 D33 -1.97130 -0.00048 -0.04271 -0.02147 -0.06311 -2.03442 D34 -0.01161 -0.00005 -0.01902 0.00264 -0.01710 -0.02871 D35 -3.13707 -0.00011 -0.00306 -0.00172 -0.00550 3.14062 D36 -3.13892 -0.00017 0.01476 -0.00418 0.01130 -3.12762 D37 0.01881 -0.00023 0.03073 -0.00854 0.02290 0.04171 D38 0.58226 0.00031 0.07105 0.06081 0.13085 0.71312 D39 -2.69815 0.00132 0.07261 0.08011 0.15241 -2.54574 D40 -3.02530 -0.00100 0.04106 0.00191 0.04222 -2.98308 D41 -0.02252 0.00001 0.04262 0.02121 0.06377 0.04125 D42 -1.07779 -0.00029 -0.00993 -0.00126 -0.01241 -1.09021 D43 1.92498 0.00072 -0.00837 0.01804 0.00914 1.93412 D44 -1.25119 0.00097 0.01805 0.02559 0.04294 -1.20826 D45 1.08190 -0.00014 0.08492 0.05031 0.13347 1.21536 D46 0.81923 0.00057 0.02305 0.02885 0.05396 0.87319 D47 -3.13087 -0.00054 0.08992 0.05357 0.14450 -2.98637 D48 2.97966 0.00098 0.01296 0.02306 0.03774 3.01740 D49 -0.97044 -0.00012 0.07983 0.04778 0.12828 -0.84216 D50 0.23466 -0.00063 -0.00263 -0.02062 -0.02526 0.20940 D51 -1.69351 -0.00101 -0.03201 -0.04912 -0.08381 -1.77732 Item Value Threshold Converged? Maximum Force 0.016683 0.000450 NO RMS Force 0.002897 0.000300 NO Maximum Displacement 0.386091 0.001800 NO RMS Displacement 0.098125 0.001200 NO Predicted change in Energy=-5.234744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.211930 -0.038746 2.344169 2 6 0 -10.591387 0.366213 2.529798 3 6 0 -11.566199 -0.238950 1.556074 4 6 0 -11.328608 -1.688908 1.309480 5 6 0 -10.154824 -2.218077 2.054019 6 6 0 -9.000045 -1.378661 2.130745 7 1 0 -8.384376 0.644344 2.499537 8 1 0 -10.848825 1.337256 2.960815 9 1 0 -10.029405 -3.302593 2.035311 10 1 0 -7.993196 -1.786111 2.133361 11 6 0 -12.051768 -2.435057 0.478098 12 1 0 -12.896981 -2.065360 -0.078499 13 6 0 -12.496284 0.494622 0.947379 14 1 0 -12.651860 1.545405 1.144196 15 1 0 -11.859032 -3.485310 0.315496 16 1 0 -13.179745 0.094810 0.211123 17 8 0 -10.873756 -0.499780 3.890005 18 16 0 -10.936061 -1.964228 3.954470 19 8 0 -11.981756 -2.944865 4.022441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449604 0.000000 3 C 2.490734 1.504865 0.000000 4 C 2.876446 2.501238 1.489845 0.000000 5 C 2.392220 2.663739 2.481304 1.487322 0.000000 6 C 1.373251 2.395036 2.866066 2.488561 1.429692 7 H 1.084249 2.224673 3.434287 3.940660 3.395059 8 H 2.225547 1.093149 2.229876 3.480627 3.734208 9 H 3.378810 3.744392 3.460825 2.195162 1.091904 10 H 2.140804 3.397096 3.936155 3.437034 2.205793 11 C 4.158029 3.766868 2.494132 1.330749 2.475682 12 H 4.853462 4.246355 2.789012 2.127909 3.477123 13 C 3.608667 2.479752 1.331802 2.502476 3.750443 14 H 3.972730 2.748806 2.128903 3.498442 4.607251 15 H 4.795985 4.619988 3.487641 2.120475 2.744571 16 H 4.506803 3.485615 2.126928 2.795487 4.230350 17 O 2.315994 1.637021 2.448416 2.877504 2.615388 18 S 3.045189 2.753079 3.020920 2.688098 2.070384 19 O 4.351329 3.889003 3.684783 3.060096 2.782192 6 7 8 9 10 6 C 0.000000 7 H 2.146534 0.000000 8 H 3.388689 2.601233 0.000000 9 H 2.184079 4.301155 4.801687 0.000000 10 H 1.086171 2.488819 4.312160 2.540763 0.000000 11 C 3.627702 5.197950 4.673467 2.695826 4.430918 12 H 4.531935 5.861090 5.001017 3.771198 5.386782 13 C 4.139231 4.397657 2.734607 4.657029 5.185181 14 H 4.781129 4.567305 2.567949 5.583407 5.812108 15 H 3.988347 5.822140 5.592439 2.517674 4.597456 16 H 4.829695 5.341759 3.812829 4.979422 5.842359 17 O 2.716288 3.072366 2.058814 3.465339 3.610827 18 S 2.723421 3.928431 3.448877 2.509266 3.465345 19 O 3.862915 5.304979 4.554903 2.808617 4.562888 11 12 13 14 15 11 C 0.000000 12 H 1.077434 0.000000 13 C 3.000140 2.786843 0.000000 14 H 4.080181 3.820039 1.080318 0.000000 15 H 1.080101 1.802451 4.079856 5.159789 0.000000 16 H 2.782775 2.197765 1.081222 1.803750 3.817386 17 O 4.095622 4.721600 3.504351 3.857966 4.760386 18 S 3.681256 4.485564 4.186028 4.812393 4.050642 19 O 3.581504 4.292887 4.642285 5.375487 3.748144 16 17 18 19 16 H 0.000000 17 O 4.382385 0.000000 18 S 4.825599 1.467189 0.000000 19 O 5.020054 2.687684 1.435182 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256168 1.962428 -0.758418 2 6 0 -0.688679 1.404495 0.507677 3 6 0 -1.428728 0.098203 0.404991 4 6 0 -0.812999 -0.852801 -0.562535 5 6 0 0.382867 -0.290847 -1.245352 6 6 0 0.322482 1.082148 -1.639378 7 1 0 -0.260263 3.029624 -0.949920 8 1 0 -0.911941 2.042470 1.366814 9 1 0 0.963721 -0.995648 -1.843783 10 1 0 0.808193 1.442449 -2.541617 11 6 0 -1.296411 -2.062677 -0.833471 12 1 0 -2.168255 -2.480498 -0.357891 13 6 0 -2.554395 -0.125156 1.080773 14 1 0 -2.981428 0.579229 1.779751 15 1 0 -0.831841 -2.734219 -1.540453 16 1 0 -3.129397 -1.036453 0.991595 17 8 0 0.787268 0.929089 1.032469 18 16 0 1.581725 -0.151040 0.436815 19 8 0 1.862206 -1.519722 0.765124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3738860 1.1145700 0.9339899 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.4606303447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Exo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998895 0.046621 0.005886 0.000439 Ang= 5.39 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) = -0.122861812486E-03 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0000 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 0.014982623 -0.006778786 -0.006352742 2 6 -0.013480594 -0.013921826 0.027429847 3 6 0.005791640 -0.001793395 -0.001427623 4 6 0.008803112 0.009272257 0.001358153 5 6 -0.013506610 -0.015834683 0.018928660 6 6 0.007359770 0.017338753 -0.001098975 7 1 -0.003429299 0.002385112 -0.000676472 8 1 0.002960579 0.005538445 -0.005593828 9 1 0.003906977 -0.002300780 -0.008188701 10 1 -0.000880898 -0.003063881 -0.002371521 11 6 -0.005275838 -0.005800337 -0.003327839 12 1 -0.001217954 -0.000024539 -0.000646624 13 6 -0.003977939 0.003067532 -0.000510472 14 1 0.000081135 0.000676232 -0.000513407 15 1 -0.000072566 -0.000632538 -0.001066348 16 1 -0.000843115 -0.000173705 -0.000229117 17 8 -0.003743200 0.066322788 -0.012686095 18 16 0.005494390 -0.055633500 -0.000659830 19 8 -0.002952214 0.001356852 -0.002367067 ------------------------------------------------------------------- Cartesian Forces: Max 0.066322788 RMS 0.013765509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052812828 RMS 0.006301615 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.44D-03 DEPred=-5.23D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 7.48D-01 DXNew= 2.5789D+00 2.2442D+00 Trust test= 1.23D+00 RLast= 7.48D-01 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00620 0.01206 0.01608 0.01801 0.02074 Eigenvalues --- 0.02133 0.02773 0.02835 0.02836 0.02851 Eigenvalues --- 0.02870 0.02964 0.04612 0.05507 0.06391 Eigenvalues --- 0.07680 0.08637 0.10342 0.10931 0.12863 Eigenvalues --- 0.13836 0.15721 0.15999 0.16000 0.16006 Eigenvalues --- 0.16084 0.17009 0.17223 0.20154 0.21440 Eigenvalues --- 0.24865 0.25383 0.27620 0.32830 0.34034 Eigenvalues --- 0.34806 0.34851 0.34972 0.34986 0.35922 Eigenvalues --- 0.36029 0.36033 0.36072 0.36386 0.45566 Eigenvalues --- 0.49206 0.54425 0.57788 0.80736 0.89174 Eigenvalues --- 1.24230 RFO step: Lambda=-7.32412484D-03 EMin= 6.19782857D-03 Quartic linear search produced a step of 0.11030. Iteration 1 RMS(Cart)= 0.03773512 RMS(Int)= 0.00115751 Iteration 2 RMS(Cart)= 0.00146806 RMS(Int)= 0.00047351 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00047351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73935 0.01189 0.00695 0.04917 0.05620 2.79556 R2 2.59507 -0.00030 -0.00397 -0.02138 -0.02544 2.56963 R3 2.04893 -0.00121 -0.00017 -0.00211 -0.00228 2.04666 R4 2.84378 0.00138 0.00210 0.01081 0.01286 2.85665 R5 2.06575 0.00202 -0.00002 0.00452 0.00451 2.07026 R6 3.09352 -0.01589 -0.02693 -0.15240 -0.17941 2.91411 R7 2.81540 0.00277 0.00059 0.00112 0.00196 2.81735 R8 2.51674 0.00585 -0.00095 -0.00560 -0.00656 2.51018 R9 2.81063 0.00223 0.00124 0.00818 0.00965 2.82029 R10 2.51475 0.01034 -0.00140 -0.00053 -0.00193 2.51283 R11 2.70173 0.01440 0.00554 0.04063 0.04600 2.74772 R12 2.06340 0.00287 0.00078 0.00928 0.01005 2.07345 R13 3.91246 -0.00473 -0.03827 -0.15192 -0.19024 3.72222 R14 2.05257 0.00033 -0.00107 -0.00463 -0.00569 2.04687 R15 2.03605 0.00128 -0.00021 0.00086 0.00065 2.03671 R16 2.04110 0.00076 0.00027 0.00237 0.00263 2.04373 R17 2.04150 0.00055 0.00010 0.00075 0.00086 2.04236 R18 2.04321 0.00075 -0.00004 0.00021 0.00017 2.04339 R19 2.77259 0.05281 -0.00366 0.03061 0.02683 2.79942 R20 2.71210 0.00111 0.00228 0.02119 0.02347 2.73557 A1 2.02562 0.00082 -0.00209 -0.00745 -0.01019 2.01543 A2 2.13172 -0.00434 0.00237 0.00143 0.00362 2.13534 A3 2.11674 0.00375 0.00044 0.01113 0.01142 2.12816 A4 2.00560 -0.00517 -0.00449 -0.02316 -0.02892 1.97667 A5 2.12087 0.00067 0.00201 0.00000 0.00104 2.12191 A6 1.69387 0.00566 -0.00056 0.01272 0.01321 1.70707 A7 2.04856 0.00159 0.00015 -0.00698 -0.00731 2.04124 A8 1.78561 0.00118 0.00868 0.03450 0.04308 1.82869 A9 1.67265 -0.00074 -0.00275 0.01564 0.01269 1.68534 A10 1.97705 0.00323 -0.00208 -0.00231 -0.00553 1.97151 A11 2.12541 -0.00245 0.00117 0.00070 0.00240 2.12781 A12 2.17948 -0.00083 0.00078 0.00152 0.00281 2.18229 A13 1.97062 0.00257 -0.00331 -0.00974 -0.01389 1.95673 A14 2.16812 -0.00136 0.00160 0.00541 0.00742 2.17554 A15 2.14375 -0.00123 0.00164 0.00448 0.00652 2.15027 A16 2.04363 -0.00651 -0.00214 -0.01819 -0.02239 2.02125 A17 2.02134 0.00204 -0.00180 -0.01482 -0.01825 2.00308 A18 1.68916 -0.00073 0.01301 0.04227 0.05561 1.74477 A19 2.08438 0.00147 -0.00047 -0.00888 -0.01045 2.07393 A20 1.75537 0.00453 0.00229 -0.00026 0.00265 1.75803 A21 1.75265 0.00153 -0.00607 0.03633 0.03037 1.78302 A22 2.04496 0.00239 -0.00365 -0.00971 -0.01414 2.03081 A23 2.10444 0.00242 0.00105 0.01105 0.01224 2.11668 A24 2.12776 -0.00459 0.00286 0.00202 0.00499 2.13275 A25 2.16114 0.00008 0.00011 -0.00016 -0.00006 2.16109 A26 2.14395 0.00075 -0.00057 -0.00046 -0.00104 2.14292 A27 1.97780 -0.00082 0.00044 0.00049 0.00092 1.97872 A28 2.15683 0.00025 0.00010 -0.00011 -0.00003 2.15680 A29 2.15196 0.00010 0.00002 0.00013 0.00013 2.15209 A30 1.97436 -0.00035 -0.00013 -0.00009 -0.00023 1.97413 A31 2.17956 -0.00690 0.00431 -0.00919 -0.00512 2.17444 A32 1.63687 -0.00103 0.00047 0.02425 0.02426 1.66112 A33 1.80764 -0.00090 0.00141 -0.00421 -0.00331 1.80432 A34 2.36746 -0.00182 0.00861 -0.00845 -0.00004 2.36742 D1 -0.78206 -0.00091 -0.01319 -0.04122 -0.05384 -0.83590 D2 2.85555 0.00494 -0.00786 0.02534 0.01764 2.87319 D3 1.08744 0.00199 -0.00474 -0.00168 -0.00656 1.08089 D4 2.50249 -0.00302 -0.01804 -0.08196 -0.09956 2.40293 D5 -0.14308 0.00283 -0.01271 -0.01540 -0.02808 -0.17116 D6 -1.91119 -0.00012 -0.00958 -0.04243 -0.05227 -1.96347 D7 0.04773 0.00043 -0.00018 -0.00232 -0.00254 0.04520 D8 -2.97825 -0.00138 -0.00268 -0.03448 -0.03745 -3.01570 D9 3.04770 0.00181 0.00484 0.03720 0.04229 3.08999 D10 0.02171 -0.00001 0.00234 0.00505 0.00738 0.02909 D11 0.74702 0.00123 0.01314 0.03815 0.05071 0.79773 D12 -2.34327 0.00213 0.01759 0.03997 0.05695 -2.28633 D13 -2.86905 -0.00454 0.00860 -0.02317 -0.01436 -2.88342 D14 0.32384 -0.00364 0.01304 -0.02135 -0.00812 0.31572 D15 -1.06601 -0.00417 0.01039 0.01297 0.02341 -1.04260 D16 2.12688 -0.00328 0.01483 0.01479 0.02965 2.15653 D17 -1.18945 0.00404 0.00240 0.02565 0.02734 -1.16212 D18 0.86093 0.00064 -0.00036 0.01390 0.01263 0.87357 D19 2.94998 0.00237 0.00107 0.01975 0.02056 2.97053 D20 -0.02588 0.00028 -0.00070 0.00623 0.00532 -0.02056 D21 -3.12854 0.00088 0.00212 0.00208 0.00406 -3.12448 D22 3.06255 -0.00070 -0.00531 0.00431 -0.00117 3.06138 D23 -0.04011 -0.00010 -0.00248 0.00016 -0.00243 -0.04254 D24 -0.05991 0.00005 -0.00429 -0.00437 -0.00872 -0.06863 D25 3.09216 -0.00009 -0.00343 0.00543 0.00194 3.09410 D26 3.13913 0.00094 0.00071 -0.00222 -0.00145 3.13768 D27 0.00801 0.00081 0.00156 0.00759 0.00921 0.01722 D28 -0.69708 -0.00043 -0.01361 -0.05483 -0.06788 -0.76496 D29 2.97913 0.00453 -0.00454 0.02406 0.01903 2.99817 D30 1.14549 0.00266 -0.00418 -0.03612 -0.04027 1.10521 D31 2.40620 -0.00102 -0.01639 -0.05072 -0.06661 2.33959 D32 -0.20077 0.00394 -0.00732 0.02817 0.02030 -0.18047 D33 -2.03442 0.00206 -0.00696 -0.03200 -0.03900 -2.07342 D34 -0.02871 -0.00050 -0.00189 -0.00404 -0.00600 -0.03471 D35 3.14062 -0.00082 -0.00061 0.00199 0.00131 -3.14126 D36 -3.12762 0.00008 0.00125 -0.00829 -0.00697 -3.13459 D37 0.04171 -0.00024 0.00253 -0.00226 0.00034 0.04205 D38 0.71312 -0.00002 0.01443 0.05348 0.06743 0.78054 D39 -2.54574 0.00232 0.01681 0.08672 0.10318 -2.44256 D40 -2.98308 -0.00511 0.00466 -0.03039 -0.02586 -3.00894 D41 0.04125 -0.00277 0.00703 0.00285 0.00990 0.05114 D42 -1.09021 0.00028 -0.00137 0.01002 0.00853 -1.08167 D43 1.93412 0.00263 0.00101 0.04326 0.04429 1.97841 D44 -1.20826 0.00320 0.00474 0.03170 0.03703 -1.17123 D45 1.21536 0.00040 0.01472 0.03159 0.04675 1.26212 D46 0.87319 -0.00272 0.00595 0.02449 0.03068 0.90387 D47 -2.98637 -0.00551 0.01594 0.02438 0.04041 -2.94596 D48 3.01740 0.00092 0.00416 0.02727 0.03107 3.04847 D49 -0.84216 -0.00188 0.01415 0.02716 0.04080 -0.80137 D50 0.20940 -0.00132 -0.00279 -0.02581 -0.02934 0.18006 D51 -1.77732 0.00219 -0.00924 -0.04279 -0.05236 -1.82968 Item Value Threshold Converged? Maximum Force 0.052813 0.000450 NO RMS Force 0.006302 0.000300 NO Maximum Displacement 0.129041 0.001800 NO RMS Displacement 0.037785 0.001200 NO Predicted change in Energy=-4.683025D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.218490 -0.053027 2.354288 2 6 0 -10.625225 0.344091 2.582005 3 6 0 -11.582274 -0.241999 1.569233 4 6 0 -11.347585 -1.692877 1.319040 5 6 0 -10.198367 -2.220900 2.111403 6 6 0 -9.012264 -1.380459 2.143525 7 1 0 -8.397167 0.647488 2.441995 8 1 0 -10.884398 1.322094 3.002161 9 1 0 -10.073912 -3.310286 2.070755 10 1 0 -8.011950 -1.791315 2.081873 11 6 0 -12.041610 -2.433925 0.460344 12 1 0 -12.868941 -2.061460 -0.121381 13 6 0 -12.479884 0.505480 0.936745 14 1 0 -12.632669 1.555959 1.139760 15 1 0 -11.845436 -3.485741 0.302768 16 1 0 -13.146098 0.118585 0.177990 17 8 0 -10.867124 -0.470327 3.868948 18 16 0 -10.889172 -1.950033 3.936009 19 8 0 -11.913471 -2.965344 4.060557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479345 0.000000 3 C 2.497899 1.511672 0.000000 4 C 2.879912 2.503222 1.490879 0.000000 5 C 2.391407 2.642509 2.474914 1.492431 0.000000 6 C 1.359789 2.401662 2.868947 2.496218 1.454033 7 H 1.083044 2.252974 3.420206 3.929797 3.403125 8 H 2.255205 1.095533 2.233093 3.483890 3.717109 9 H 3.379626 3.730923 3.455584 2.191650 1.097225 10 H 2.133446 3.411641 3.925607 3.423166 2.228415 11 C 4.150387 3.771600 2.499032 1.329730 2.483731 12 H 4.846497 4.257844 2.797163 2.127249 3.484639 13 C 3.599729 2.484489 1.328333 2.502203 3.744100 14 H 3.964913 2.752913 2.126131 3.498359 4.597237 15 H 4.784674 4.620762 3.492140 2.120147 2.753873 16 H 4.493533 3.490694 2.123940 2.796075 4.230886 17 O 2.277351 1.542081 2.419145 2.868362 2.569184 18 S 2.981888 2.676938 2.999900 2.669231 1.969713 19 O 4.319244 3.846823 3.705805 3.074949 2.700922 6 7 8 9 10 6 C 0.000000 7 H 2.140093 0.000000 8 H 3.397931 2.637271 0.000000 9 H 2.203775 4.314310 4.794095 0.000000 10 H 1.083158 2.495163 4.334882 2.561071 0.000000 11 C 3.622130 5.167592 4.680561 2.689473 4.390952 12 H 4.524104 5.822891 5.014316 3.765263 5.340193 13 C 4.127647 4.353678 2.734661 4.651316 5.152573 14 H 4.768378 4.523341 2.565089 5.576229 5.782981 15 H 3.980887 5.792273 5.596927 2.508956 4.553230 16 H 4.816539 5.287514 3.813091 4.977755 5.799307 17 O 2.691826 3.063722 1.991078 3.453700 3.618101 18 S 2.657103 3.897343 3.402780 2.448287 3.426575 19 O 3.821501 5.294968 4.534459 2.731716 4.529392 11 12 13 14 15 11 C 0.000000 12 H 1.077780 0.000000 13 C 3.009841 2.803601 0.000000 14 H 4.090249 3.838232 1.080771 0.000000 15 H 1.081494 1.804450 4.090757 5.170980 0.000000 16 H 2.795519 2.217890 1.081314 1.804067 3.833856 17 O 4.105327 4.739378 3.485829 3.830334 4.771525 18 S 3.693576 4.516006 4.189927 4.811525 4.058728 19 O 3.641477 4.383894 4.703790 5.430514 3.794261 16 17 18 19 16 H 0.000000 17 O 4.377638 0.000000 18 S 4.847226 1.481389 0.000000 19 O 5.109238 2.712317 1.447603 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192953 1.912599 -0.841611 2 6 0 -0.624723 1.409839 0.480989 3 6 0 -1.429876 0.132976 0.400351 4 6 0 -0.827482 -0.877543 -0.515451 5 6 0 0.420857 -0.376397 -1.161867 6 6 0 0.370374 0.987392 -1.663609 7 1 0 -0.235016 2.962434 -1.104405 8 1 0 -0.856873 2.092022 1.306171 9 1 0 0.977117 -1.130069 -1.733230 10 1 0 0.823762 1.273223 -2.604869 11 6 0 -1.351713 -2.072155 -0.772871 12 1 0 -2.255665 -2.441510 -0.316737 13 6 0 -2.585847 -0.009790 1.038955 14 1 0 -2.999236 0.737754 1.701036 15 1 0 -0.888055 -2.782923 -1.443288 16 1 0 -3.200551 -0.896149 0.963140 17 8 0 0.759214 0.970029 0.999928 18 16 0 1.557455 -0.139816 0.429341 19 8 0 1.871211 -1.497435 0.821747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3985396 1.1189221 0.9364677 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 353.3024902227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Exo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 0.022097 0.004398 0.008790 Ang= 2.77 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) = -0.591504225952E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9998 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 0.010084833 -0.000024616 -0.009485812 2 6 -0.006524536 -0.010812889 0.021244482 3 6 0.008487659 -0.003304374 -0.001936707 4 6 0.009040921 0.011078309 0.001320040 5 6 -0.006485234 -0.015314311 0.013852543 6 6 0.004595074 0.012249507 -0.004937201 7 1 -0.004145509 0.003051467 0.000197586 8 1 0.004504036 0.007985207 -0.008157534 9 1 0.005078230 -0.001608215 -0.008682818 10 1 -0.000837303 -0.004377572 -0.002236358 11 6 -0.005030297 -0.006136746 -0.002876063 12 1 -0.001013519 -0.000012861 -0.000740895 13 6 -0.006652774 0.004763199 -0.001668104 14 1 0.000210838 0.000713097 -0.000783829 15 1 -0.000125406 -0.000056228 -0.001138402 16 1 -0.000904712 -0.000052970 -0.000417530 17 8 -0.009629469 0.067307740 -0.003572998 18 16 -0.000252883 -0.071972075 0.013648072 19 8 -0.000399950 0.006524332 -0.003628473 ------------------------------------------------------------------- Cartesian Forces: Max 0.071972075 RMS 0.014671403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061441307 RMS 0.007149093 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.79D-03 DEPred=-4.68D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 3.7743D+00 1.1928D+00 Trust test= 1.24D+00 RLast= 3.98D-01 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01152 0.01330 0.01612 0.01846 0.02059 Eigenvalues --- 0.02123 0.02780 0.02835 0.02838 0.02861 Eigenvalues --- 0.02880 0.03208 0.03386 0.04811 0.05810 Eigenvalues --- 0.07802 0.09343 0.10472 0.11567 0.13002 Eigenvalues --- 0.14059 0.15854 0.16000 0.16002 0.16005 Eigenvalues --- 0.16084 0.16610 0.17253 0.20256 0.21308 Eigenvalues --- 0.24854 0.25377 0.27216 0.32758 0.33999 Eigenvalues --- 0.34747 0.34840 0.34956 0.34980 0.35433 Eigenvalues --- 0.36008 0.36030 0.36060 0.36374 0.40817 Eigenvalues --- 0.48773 0.52330 0.57807 0.75154 0.84736 Eigenvalues --- 0.89583 RFO step: Lambda=-1.77166434D-02 EMin= 1.15218308D-02 Quartic linear search produced a step of 0.28551. Iteration 1 RMS(Cart)= 0.04091654 RMS(Int)= 0.00233640 Iteration 2 RMS(Cart)= 0.00195700 RMS(Int)= 0.00102345 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00102344 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79556 0.00763 0.01605 0.05644 0.07272 2.86828 R2 2.56963 0.00565 -0.00726 -0.01475 -0.02263 2.54700 R3 2.04666 -0.00115 -0.00065 -0.00547 -0.00612 2.04054 R4 2.85665 0.00160 0.00367 0.00972 0.01355 2.87020 R5 2.07026 0.00293 0.00129 0.01308 0.01437 2.08463 R6 2.91411 -0.00189 -0.05122 -0.08823 -0.13879 2.77532 R7 2.81735 0.00242 0.00056 -0.00069 0.00020 2.81756 R8 2.51018 0.00938 -0.00187 0.00556 0.00369 2.51387 R9 2.82029 0.00326 0.00276 0.01113 0.01400 2.83428 R10 2.51283 0.00975 -0.00055 0.01670 0.01615 2.52897 R11 2.74772 0.01098 0.01313 0.05061 0.06298 2.81070 R12 2.07345 0.00249 0.00287 0.01470 0.01757 2.09103 R13 3.72222 0.00660 -0.05432 -0.00197 -0.05680 3.66542 R14 2.04687 0.00101 -0.00163 -0.00164 -0.00327 2.04360 R15 2.03671 0.00117 0.00019 0.00470 0.00489 2.04159 R16 2.04373 0.00020 0.00075 0.00354 0.00429 2.04802 R17 2.04236 0.00052 0.00024 0.00229 0.00254 2.04490 R18 2.04339 0.00087 0.00005 0.00233 0.00238 2.04577 R19 2.79942 0.06144 0.00766 0.13146 0.13958 2.93900 R20 2.73557 -0.00461 0.00670 0.02978 0.03648 2.77205 A1 2.01543 0.00147 -0.00291 -0.00016 -0.00222 2.01321 A2 2.13534 -0.00577 0.00103 -0.02697 -0.02693 2.10841 A3 2.12816 0.00446 0.00326 0.02983 0.03213 2.16029 A4 1.97667 -0.00714 -0.00826 -0.02095 -0.03127 1.94540 A5 2.12191 0.00016 0.00030 -0.02317 -0.02782 2.09409 A6 1.70707 0.00798 0.00377 0.04541 0.05106 1.75814 A7 2.04124 0.00211 -0.00209 -0.01677 -0.02216 2.01908 A8 1.82869 0.00075 0.01230 0.00754 0.01950 1.84820 A9 1.68534 0.00013 0.00362 0.05447 0.05865 1.74400 A10 1.97151 0.00319 -0.00158 0.01140 0.00999 1.98150 A11 2.12781 -0.00225 0.00068 -0.00944 -0.00885 2.11896 A12 2.18229 -0.00101 0.00080 -0.00122 -0.00055 2.18174 A13 1.95673 0.00456 -0.00397 0.01219 0.00833 1.96506 A14 2.17554 -0.00241 0.00212 -0.00342 -0.00142 2.17412 A15 2.15027 -0.00219 0.00186 -0.00816 -0.00644 2.14383 A16 2.02125 -0.00989 -0.00639 -0.02864 -0.03649 1.98476 A17 2.00308 0.00311 -0.00521 -0.01803 -0.02689 1.97619 A18 1.74477 0.00011 0.01588 -0.01566 0.00013 1.74490 A19 2.07393 0.00174 -0.00298 -0.01183 -0.01899 2.05493 A20 1.75803 0.00816 0.00076 -0.00454 -0.00440 1.75363 A21 1.78302 -0.00053 0.00867 0.11162 0.12125 1.90427 A22 2.03081 0.00287 -0.00404 0.01508 0.01099 2.04180 A23 2.11668 0.00339 0.00349 0.01967 0.02266 2.13933 A24 2.13275 -0.00609 0.00143 -0.03213 -0.03126 2.10149 A25 2.16109 0.00001 -0.00002 -0.00126 -0.00128 2.15980 A26 2.14292 0.00088 -0.00030 0.00530 0.00500 2.14791 A27 1.97872 -0.00088 0.00026 -0.00387 -0.00362 1.97510 A28 2.15680 0.00032 -0.00001 0.00066 0.00065 2.15745 A29 2.15209 0.00021 0.00004 0.00098 0.00101 2.15310 A30 1.97413 -0.00053 -0.00007 -0.00161 -0.00168 1.97244 A31 2.17444 -0.00708 -0.00146 -0.05365 -0.05484 2.11960 A32 1.66112 -0.00469 0.00693 0.03763 0.04334 1.70447 A33 1.80432 0.00066 -0.00095 -0.01862 -0.02003 1.78429 A34 2.36742 -0.00193 -0.00001 -0.10721 -0.10732 2.26010 D1 -0.83590 -0.00170 -0.01537 -0.00047 -0.01537 -0.85128 D2 2.87319 0.00652 0.00504 0.11399 0.11765 2.99084 D3 1.08089 0.00104 -0.00187 0.02473 0.02199 1.10288 D4 2.40293 -0.00376 -0.02843 -0.03304 -0.06023 2.34270 D5 -0.17116 0.00445 -0.00802 0.08142 0.07279 -0.09837 D6 -1.96347 -0.00102 -0.01492 -0.00784 -0.02286 -1.98633 D7 0.04520 0.00002 -0.00072 -0.00085 -0.00185 0.04334 D8 -3.01570 -0.00204 -0.01069 -0.03493 -0.04659 -3.06229 D9 3.08999 0.00144 0.01207 0.02811 0.04081 3.13080 D10 0.02909 -0.00061 0.00211 -0.00597 -0.00393 0.02517 D11 0.79773 0.00206 0.01448 0.00040 0.01474 0.81247 D12 -2.28633 0.00328 0.01626 -0.01315 0.00272 -2.28360 D13 -2.88342 -0.00624 -0.00410 -0.11054 -0.11390 -2.99732 D14 0.31572 -0.00502 -0.00232 -0.12410 -0.12592 0.18980 D15 -1.04260 -0.00476 0.00668 -0.04783 -0.04149 -1.08410 D16 2.15653 -0.00354 0.00847 -0.06138 -0.05351 2.10302 D17 -1.16212 0.00543 0.00780 0.04322 0.04996 -1.11216 D18 0.87357 0.00089 0.00361 0.03942 0.04201 0.91558 D19 2.97053 0.00342 0.00587 0.04384 0.04789 3.01843 D20 -0.02056 0.00054 0.00152 0.00513 0.00604 -0.01452 D21 -3.12448 0.00164 0.00116 -0.01251 -0.01208 -3.13656 D22 3.06138 -0.00077 -0.00033 0.01888 0.01826 3.07964 D23 -0.04254 0.00033 -0.00069 0.00124 0.00014 -0.04240 D24 -0.06863 0.00011 -0.00249 0.02036 0.01798 -0.05065 D25 3.09410 -0.00034 0.00055 0.01889 0.01956 3.11365 D26 3.13768 0.00135 -0.00041 0.00475 0.00423 -3.14128 D27 0.01722 0.00090 0.00263 0.00328 0.00580 0.02302 D28 -0.76496 -0.00093 -0.01938 -0.00392 -0.02285 -0.78781 D29 2.99817 0.00580 0.00543 0.08647 0.09070 3.08886 D30 1.10521 0.00531 -0.01150 -0.02750 -0.03957 1.06564 D31 2.33959 -0.00202 -0.01902 0.01354 -0.00497 2.33463 D32 -0.18047 0.00471 0.00580 0.10393 0.10858 -0.07189 D33 -2.07342 0.00422 -0.01114 -0.01005 -0.02169 -2.09511 D34 -0.03471 -0.00061 -0.00171 0.00547 0.00375 -0.03096 D35 -3.14126 -0.00118 0.00037 -0.00044 -0.00008 -3.14133 D36 -3.13459 0.00047 -0.00199 -0.01450 -0.01648 3.13211 D37 0.04205 -0.00010 0.00010 -0.02041 -0.02031 0.02174 D38 0.78054 0.00029 0.01925 0.00112 0.02037 0.80091 D39 -2.44256 0.00284 0.02946 0.03818 0.06674 -2.37582 D40 -3.00894 -0.00646 -0.00738 -0.09577 -0.10199 -3.11093 D41 0.05114 -0.00391 0.00283 -0.05872 -0.05562 -0.00447 D42 -1.08167 -0.00103 0.00244 0.03170 0.03461 -1.04706 D43 1.97841 0.00152 0.01265 0.06875 0.08098 2.05939 D44 -1.17123 0.00394 0.01057 0.03351 0.04557 -1.12566 D45 1.26212 -0.00014 0.01335 -0.07545 -0.06130 1.20082 D46 0.90387 -0.00404 0.00876 -0.00322 0.00562 0.90950 D47 -2.94596 -0.00813 0.01154 -0.11217 -0.10124 -3.04720 D48 3.04847 0.00075 0.00887 0.02294 0.03223 3.08070 D49 -0.80137 -0.00334 0.01165 -0.08602 -0.07463 -0.87600 D50 0.18006 -0.00189 -0.00838 -0.03536 -0.04446 0.13560 D51 -1.82968 0.00371 -0.01495 0.01148 -0.00382 -1.83350 Item Value Threshold Converged? Maximum Force 0.061441 0.000450 NO RMS Force 0.007149 0.000300 NO Maximum Displacement 0.155372 0.001800 NO RMS Displacement 0.040761 0.001200 NO Predicted change in Energy=-1.162169D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.199117 -0.066145 2.373599 2 6 0 -10.639736 0.334911 2.633546 3 6 0 -11.577584 -0.258525 1.596645 4 6 0 -11.335624 -1.706177 1.334353 5 6 0 -10.198737 -2.256119 2.143404 6 6 0 -8.996184 -1.380960 2.157533 7 1 0 -8.405447 0.664812 2.415670 8 1 0 -10.875801 1.361982 2.959595 9 1 0 -10.043848 -3.341885 1.996708 10 1 0 -8.009261 -1.804826 2.031814 11 6 0 -12.028854 -2.445782 0.460629 12 1 0 -12.855295 -2.067343 -0.123296 13 6 0 -12.477887 0.491127 0.966460 14 1 0 -12.634520 1.541338 1.175013 15 1 0 -11.832150 -3.497682 0.289284 16 1 0 -13.144357 0.106912 0.204775 17 8 0 -10.905833 -0.393937 3.880486 18 16 0 -10.880112 -1.948086 3.933129 19 8 0 -11.995690 -2.897610 4.008674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517828 0.000000 3 C 2.509536 1.518844 0.000000 4 C 2.886936 2.517579 1.490986 0.000000 5 C 2.418309 2.673603 2.488081 1.499837 0.000000 6 C 1.347814 2.423234 2.870205 2.501273 1.487359 7 H 1.079805 2.268998 3.403792 3.921322 3.438292 8 H 2.279081 1.103136 2.230734 3.502349 3.770310 9 H 3.403835 3.778818 3.466915 2.186992 1.106525 10 H 2.134382 3.443828 3.913227 3.400128 2.238285 11 C 4.162877 3.792555 2.505648 1.338274 2.493398 12 H 4.858695 4.275477 2.804028 2.136489 3.497266 13 C 3.611222 2.486439 1.330285 2.503649 3.758602 14 H 3.977764 2.749900 2.129412 3.501268 4.614272 15 H 4.801321 4.648246 3.502305 2.132651 2.765372 16 H 4.505405 3.496290 2.127352 2.799064 4.244865 17 O 2.300225 1.468634 2.384432 2.896461 2.642945 18 S 2.966409 2.637947 2.966519 2.649461 1.939658 19 O 4.302498 3.765471 3.599648 3.001198 2.668292 6 7 8 9 10 6 C 0.000000 7 H 2.144944 0.000000 8 H 3.420525 2.623842 0.000000 9 H 2.229056 4.348966 4.872952 0.000000 10 H 1.081427 2.530498 4.371098 2.550162 0.000000 11 C 3.634614 5.160141 4.698237 2.665105 4.363092 12 H 4.534979 5.806218 5.018256 3.744744 5.310128 13 C 4.128634 4.326100 2.701418 4.655957 5.135660 14 H 4.768926 4.493616 2.511971 5.588616 5.772690 15 H 4.001696 5.795702 5.626856 2.477416 4.529531 16 H 4.820204 5.258952 3.782933 4.971758 5.775987 17 O 2.754912 3.085217 1.982976 3.603059 3.714609 18 S 2.650200 3.905622 3.450266 2.528189 3.446347 19 O 3.837185 5.302674 4.527564 2.838146 4.581895 11 12 13 14 15 11 C 0.000000 12 H 1.080365 0.000000 13 C 3.013790 2.806381 0.000000 14 H 4.095644 3.841474 1.082114 0.000000 15 H 1.083764 1.806355 4.097090 5.178806 0.000000 16 H 2.797509 2.217786 1.082575 1.805235 3.836943 17 O 4.143268 4.757202 3.427279 3.748765 4.836118 18 S 3.691283 4.513331 4.159780 4.781342 4.072497 19 O 3.576853 4.301330 4.579423 5.304903 3.771034 16 17 18 19 16 H 0.000000 17 O 4.332747 0.000000 18 S 4.821872 1.555252 0.000000 19 O 4.981590 2.733605 1.466907 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093621 1.910404 -0.885572 2 6 0 -0.533995 1.430985 0.485571 3 6 0 -1.395062 0.183609 0.388085 4 6 0 -0.836250 -0.855751 -0.523233 5 6 0 0.451813 -0.429273 -1.162391 6 6 0 0.426640 0.961507 -1.689018 7 1 0 -0.157201 2.954640 -1.152982 8 1 0 -0.836707 2.162048 1.254220 9 1 0 0.903304 -1.213178 -1.799609 10 1 0 0.842764 1.186129 -2.661576 11 6 0 -1.415695 -2.035420 -0.775426 12 1 0 -2.338346 -2.361036 -0.317301 13 6 0 -2.557495 0.091891 1.028395 14 1 0 -2.941933 0.861171 1.685195 15 1 0 -0.987262 -2.773982 -1.442897 16 1 0 -3.207701 -0.771066 0.961289 17 8 0 0.749791 0.990654 1.046721 18 16 0 1.547974 -0.187596 0.419473 19 8 0 1.709896 -1.564516 0.898733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3671760 1.1342048 0.9520784 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9556075832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Exo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999765 0.006548 0.005756 0.019824 Ang= 2.48 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) = -0.190599815424E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9994 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 -0.006546676 0.005552120 -0.006542019 2 6 0.006278641 -0.007790438 0.004036073 3 6 0.006720789 -0.001986562 -0.005397377 4 6 0.003152423 0.004516345 -0.004636639 5 6 0.001310475 0.003044050 0.009991967 6 6 -0.005310640 -0.001061970 -0.005527180 7 1 -0.002689394 0.002292365 0.000797427 8 1 0.005506168 0.003848453 -0.006590038 9 1 0.003157033 0.004539092 -0.000414344 10 1 -0.000117962 -0.003619330 -0.001271063 11 6 0.000665798 -0.000079348 0.002924015 12 1 0.000317502 -0.000135245 0.000324861 13 6 -0.005127496 0.003026789 -0.001237020 14 1 0.000273793 -0.000142147 -0.000678170 15 1 -0.000167176 0.001675649 -0.000133294 16 1 -0.000305773 0.000111685 0.000065370 17 8 -0.010534731 0.035038175 0.006372631 18 16 -0.003232836 -0.063583338 0.010207685 19 8 0.006650063 0.014753656 -0.002292886 ------------------------------------------------------------------- Cartesian Forces: Max 0.063583338 RMS 0.010706984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038183842 RMS 0.005217954 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.31D-02 DEPred=-1.16D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.94D-01 DXNew= 3.7743D+00 1.4823D+00 Trust test= 1.13D+00 RLast= 4.94D-01 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01161 0.01336 0.01696 0.01909 0.02036 Eigenvalues --- 0.02172 0.02744 0.02835 0.02837 0.02857 Eigenvalues --- 0.02874 0.02921 0.03449 0.05166 0.06022 Eigenvalues --- 0.07388 0.09195 0.10891 0.11726 0.13277 Eigenvalues --- 0.14269 0.15807 0.15975 0.16000 0.16002 Eigenvalues --- 0.16009 0.16086 0.17703 0.20809 0.21529 Eigenvalues --- 0.24912 0.25360 0.28324 0.32545 0.32847 Eigenvalues --- 0.34438 0.34848 0.34974 0.35016 0.35230 Eigenvalues --- 0.36006 0.36031 0.36062 0.36316 0.39206 Eigenvalues --- 0.48823 0.51384 0.57732 0.61534 0.82481 Eigenvalues --- 0.90566 RFO step: Lambda=-1.11103587D-02 EMin= 1.16058400D-02 Quartic linear search produced a step of 0.58872. Iteration 1 RMS(Cart)= 0.04357650 RMS(Int)= 0.00355161 Iteration 2 RMS(Cart)= 0.00317423 RMS(Int)= 0.00210594 Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.00210593 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00210593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86828 -0.00791 0.04281 -0.01355 0.02951 2.89779 R2 2.54700 0.00463 -0.01332 -0.00921 -0.02318 2.52382 R3 2.04054 -0.00039 -0.00360 -0.00179 -0.00540 2.03514 R4 2.87020 -0.00026 0.00798 -0.00380 0.00403 2.87423 R5 2.08463 0.00046 0.00846 0.00004 0.00849 2.09312 R6 2.77532 0.01095 -0.08171 0.04807 -0.03349 2.74182 R7 2.81756 -0.00345 0.00012 -0.01165 -0.01178 2.80577 R8 2.51387 0.00606 0.00217 0.00885 0.01102 2.52490 R9 2.83428 0.00114 0.00824 0.00499 0.01320 2.84748 R10 2.52897 -0.00326 0.00951 -0.00048 0.00903 2.53800 R11 2.81070 -0.00517 0.03708 -0.00840 0.02784 2.83854 R12 2.09103 -0.00396 0.01035 -0.01573 -0.00538 2.08565 R13 3.66542 0.00281 -0.03344 -0.02405 -0.05715 3.60827 R14 2.04360 0.00146 -0.00193 0.00404 0.00211 2.04571 R15 2.04159 -0.00047 0.00288 -0.00094 0.00193 2.04353 R16 2.04802 -0.00164 0.00253 -0.00468 -0.00216 2.04586 R17 2.04490 -0.00031 0.00149 -0.00137 0.00013 2.04503 R18 2.04577 0.00010 0.00140 -0.00003 0.00138 2.04715 R19 2.93900 0.03818 0.08217 0.07285 0.15595 3.09495 R20 2.77205 -0.01473 0.02148 -0.01627 0.00521 2.77726 A1 2.01321 0.00132 -0.00131 -0.00997 -0.01046 2.00275 A2 2.10841 -0.00426 -0.01586 -0.01985 -0.03634 2.07207 A3 2.16029 0.00296 0.01891 0.02884 0.04702 2.20731 A4 1.94540 -0.00441 -0.01841 -0.02288 -0.04589 1.89951 A5 2.09409 -0.00204 -0.01638 -0.04595 -0.07095 2.02314 A6 1.75814 0.00466 0.03006 0.03618 0.06816 1.82630 A7 2.01908 0.00097 -0.01305 0.00158 -0.02080 1.99828 A8 1.84820 0.00230 0.01148 0.02080 0.03265 1.88084 A9 1.74400 0.00106 0.03453 0.03950 0.07663 1.82063 A10 1.98150 -0.00093 0.00588 -0.02210 -0.01611 1.96539 A11 2.11896 0.00066 -0.00521 0.01062 0.00517 2.12413 A12 2.18174 0.00025 -0.00032 0.01236 0.01177 2.19351 A13 1.96506 0.00401 0.00490 0.00416 0.00937 1.97443 A14 2.17412 -0.00227 -0.00083 -0.00159 -0.00266 2.17146 A15 2.14383 -0.00175 -0.00379 -0.00253 -0.00656 2.13728 A16 1.98476 -0.00791 -0.02148 -0.03244 -0.05692 1.92783 A17 1.97619 0.00225 -0.01583 0.00838 -0.01371 1.96248 A18 1.74490 0.00454 0.00008 0.03717 0.03847 1.78336 A19 2.05493 0.00027 -0.01118 -0.02335 -0.04047 2.01446 A20 1.75363 0.00836 -0.00259 0.05714 0.05513 1.80875 A21 1.90427 -0.00592 0.07138 -0.02957 0.04283 1.94710 A22 2.04180 0.00109 0.00647 -0.00538 0.00098 2.04278 A23 2.13933 0.00307 0.01334 0.02611 0.03914 2.17847 A24 2.10149 -0.00413 -0.01840 -0.02091 -0.03966 2.06183 A25 2.15980 -0.00018 -0.00076 -0.00054 -0.00130 2.15851 A26 2.14791 0.00027 0.00294 0.00137 0.00430 2.15222 A27 1.97510 -0.00008 -0.00213 -0.00078 -0.00291 1.97218 A28 2.15745 0.00022 0.00038 0.00097 0.00135 2.15880 A29 2.15310 0.00011 0.00059 0.00062 0.00122 2.15432 A30 1.97244 -0.00033 -0.00099 -0.00151 -0.00250 1.96994 A31 2.11960 -0.00423 -0.03228 0.00106 -0.03110 2.08850 A32 1.70447 -0.00731 0.02552 -0.03925 -0.01572 1.68875 A33 1.78429 0.00382 -0.01179 0.00739 -0.01038 1.77391 A34 2.26010 -0.00355 -0.06318 -0.07517 -0.13958 2.12053 D1 -0.85128 -0.00343 -0.00905 -0.05927 -0.06676 -0.91803 D2 2.99084 0.00353 0.06926 0.02859 0.09228 3.08312 D3 1.10288 -0.00010 0.01295 -0.02588 -0.01416 1.08872 D4 2.34270 -0.00405 -0.03546 -0.04024 -0.07295 2.26975 D5 -0.09837 0.00291 0.04285 0.04763 0.08609 -0.01228 D6 -1.98633 -0.00071 -0.01346 -0.00685 -0.02035 -2.00668 D7 0.04334 -0.00091 -0.00109 -0.00086 -0.00265 0.04070 D8 -3.06229 -0.00182 -0.02743 0.00535 -0.02290 -3.08519 D9 3.13080 -0.00052 0.02403 -0.02222 0.00111 3.13191 D10 0.02517 -0.00143 -0.00231 -0.01601 -0.01915 0.00602 D11 0.81247 0.00297 0.00868 0.06228 0.06953 0.88200 D12 -2.28360 0.00340 0.00160 0.04172 0.04208 -2.24152 D13 -2.99732 -0.00484 -0.06706 -0.04150 -0.10844 -3.10576 D14 0.18980 -0.00441 -0.07413 -0.06206 -0.13589 0.05390 D15 -1.08410 -0.00169 -0.02443 0.01965 -0.00499 -1.08909 D16 2.10302 -0.00127 -0.03150 -0.00091 -0.03244 2.07058 D17 -1.11216 0.00334 0.02941 0.01962 0.04779 -1.06437 D18 0.91558 0.00122 0.02473 0.01666 0.03984 0.95541 D19 3.01843 0.00360 0.02820 0.04324 0.06761 3.08603 D20 -0.01452 0.00072 0.00356 -0.01490 -0.01197 -0.02648 D21 -3.13656 0.00130 -0.00711 -0.01732 -0.02498 3.12164 D22 3.07964 0.00028 0.01075 0.00642 0.01654 3.09618 D23 -0.04240 0.00087 0.00008 0.00400 0.00352 -0.03888 D24 -0.05065 0.00028 0.01059 0.01903 0.02973 -0.02091 D25 3.11365 -0.00006 0.01151 0.01425 0.02588 3.13953 D26 -3.14128 0.00079 0.00249 -0.00305 -0.00068 3.14122 D27 0.02302 0.00045 0.00341 -0.00784 -0.00454 0.01848 D28 -0.78781 -0.00269 -0.01345 -0.03272 -0.04500 -0.83281 D29 3.08886 0.00325 0.05340 0.03096 0.08346 -3.11086 D30 1.06564 0.00667 -0.02330 0.04099 0.01702 1.08266 D31 2.33463 -0.00326 -0.00292 -0.03034 -0.03222 2.30240 D32 -0.07189 0.00268 0.06392 0.03335 0.09623 0.02434 D33 -2.09511 0.00609 -0.01277 0.04337 0.02979 -2.06532 D34 -0.03096 -0.00035 0.00221 0.00052 0.00259 -0.02837 D35 -3.14133 -0.00062 -0.00004 -0.00134 -0.00153 3.14032 D36 3.13211 0.00023 -0.00970 -0.00221 -0.01177 3.12034 D37 0.02174 -0.00004 -0.01196 -0.00408 -0.01589 0.00585 D38 0.80091 0.00247 0.01199 0.04110 0.05231 0.85322 D39 -2.37582 0.00351 0.03929 0.03605 0.07283 -2.30299 D40 -3.11093 -0.00310 -0.06004 -0.01183 -0.06874 3.10352 D41 -0.00447 -0.00206 -0.03274 -0.01689 -0.04822 -0.05270 D42 -1.04706 -0.00444 0.02038 -0.01999 0.00147 -1.04560 D43 2.05939 -0.00340 0.04768 -0.02504 0.02198 2.08137 D44 -1.12566 0.00288 0.02683 0.00836 0.03543 -1.09023 D45 1.20082 -0.00263 -0.03609 -0.08772 -0.12399 1.07684 D46 0.90950 -0.00172 0.00331 0.00155 0.00480 0.91430 D47 -3.04720 -0.00723 -0.05960 -0.09453 -0.15461 3.08137 D48 3.08070 0.00042 0.01897 -0.00783 0.01184 3.09254 D49 -0.87600 -0.00508 -0.04394 -0.10391 -0.14758 -1.02357 D50 0.13560 -0.00157 -0.02617 -0.01555 -0.04094 0.09466 D51 -1.83350 0.00183 -0.00225 0.04855 0.04129 -1.79221 Item Value Threshold Converged? Maximum Force 0.038184 0.000450 NO RMS Force 0.005218 0.000300 NO Maximum Displacement 0.160285 0.001800 NO RMS Displacement 0.043838 0.001200 NO Predicted change in Energy=-8.599821D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.206877 -0.067111 2.355908 2 6 0 -10.656642 0.308098 2.685828 3 6 0 -11.568475 -0.263171 1.610851 4 6 0 -11.321552 -1.705661 1.360379 5 6 0 -10.202823 -2.268785 2.198146 6 6 0 -9.001116 -1.369307 2.142266 7 1 0 -8.458270 0.707094 2.359633 8 1 0 -10.838670 1.374571 2.923207 9 1 0 -10.008371 -3.333231 1.980792 10 1 0 -8.035734 -1.818711 1.947386 11 6 0 -12.006332 -2.450899 0.477495 12 1 0 -12.824497 -2.072208 -0.119666 13 6 0 -12.464052 0.496322 0.973413 14 1 0 -12.617640 1.546906 1.182701 15 1 0 -11.810308 -3.502093 0.308269 16 1 0 -13.125580 0.119471 0.202757 17 8 0 -10.942865 -0.389262 3.925548 18 16 0 -10.865725 -2.024559 3.972061 19 8 0 -12.080509 -2.851461 3.951046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533443 0.000000 3 C 2.484089 1.520975 0.000000 4 C 2.854431 2.500829 1.484751 0.000000 5 C 2.421604 2.661599 2.496479 1.506823 0.000000 6 C 1.335550 2.418659 2.845570 2.471620 1.502093 7 H 1.076949 2.257973 3.342972 3.875342 3.453317 8 H 2.250116 1.107631 2.221956 3.487611 3.768827 9 H 3.383881 3.765184 3.463532 2.181363 1.103676 10 H 2.146291 3.455107 3.874689 3.339754 2.227492 11 C 4.128902 3.782918 2.502473 1.343052 2.499290 12 H 4.820379 4.270392 2.800874 2.140966 3.504863 13 C 3.583007 2.496903 1.336119 2.510733 3.776101 14 H 3.951553 2.763974 2.135518 3.505796 4.628387 15 H 4.771770 4.636949 3.499403 2.138455 2.770684 16 H 4.475165 3.506690 2.133944 2.815264 4.269408 17 O 2.362458 1.450911 2.401065 2.907989 2.657854 18 S 3.032381 2.671965 3.028475 2.670272 1.909414 19 O 4.307532 3.689307 3.526746 2.932648 2.633984 6 7 8 9 10 6 C 0.000000 7 H 2.157167 0.000000 8 H 3.393425 2.535636 0.000000 9 H 2.213060 4.344026 4.872468 0.000000 10 H 1.082545 2.593872 4.359555 2.487204 0.000000 11 C 3.601754 5.109218 4.688194 2.651464 4.280875 12 H 4.497627 5.738936 5.008280 3.732649 5.221993 13 C 4.103500 4.244092 2.686053 4.659470 5.090972 14 H 4.743871 4.403500 2.494753 5.591152 5.736373 15 H 3.975410 5.758603 5.618170 2.464311 4.446109 16 H 4.794722 5.175055 3.769095 4.979915 5.718986 17 O 2.812645 3.134853 2.031416 3.649974 3.795769 18 S 2.693375 3.982172 3.557373 2.532357 3.485761 19 O 3.866668 5.321327 4.523047 2.899614 4.630489 11 12 13 14 15 11 C 0.000000 12 H 1.081389 0.000000 13 C 3.023501 2.814621 0.000000 14 H 4.105297 3.851875 1.082182 0.000000 15 H 1.082622 1.804516 4.105743 5.187370 0.000000 16 H 2.816913 2.235636 1.083304 1.804401 3.854452 17 O 4.155765 4.768291 3.437058 3.751910 4.850452 18 S 3.700641 4.536660 4.231002 4.858508 4.061861 19 O 3.497357 4.210872 4.496782 5.224737 3.710277 16 17 18 19 16 H 0.000000 17 O 4.345368 0.000000 18 S 4.889934 1.637775 0.000000 19 O 4.895740 2.712435 1.469662 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225092 1.906638 -0.883747 2 6 0 -0.560019 1.392550 0.521594 3 6 0 -1.396408 0.128451 0.395614 4 6 0 -0.790025 -0.867981 -0.523032 5 6 0 0.494208 -0.390292 -1.149988 6 6 0 0.327574 0.999955 -1.693797 7 1 0 -0.407315 2.943064 -1.112734 8 1 0 -0.965871 2.143228 1.227721 9 1 0 0.918768 -1.126653 -1.853993 10 1 0 0.673027 1.199227 -2.700205 11 6 0 -1.317286 -2.074078 -0.789704 12 1 0 -2.226911 -2.444199 -0.336941 13 6 0 -2.555821 -0.013917 1.044233 14 1 0 -2.968255 0.734794 1.707895 15 1 0 -0.860062 -2.786950 -1.464116 16 1 0 -3.174408 -0.900417 0.973423 17 8 0 0.721556 1.020482 1.091042 18 16 0 1.619528 -0.145931 0.373102 19 8 0 1.682918 -1.509876 0.916742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3623572 1.1270713 0.9529212 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.6084493709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Exo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999783 -0.004300 -0.004310 -0.019934 Ang= -2.39 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) = -0.287176426286E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9992 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 -0.013706637 0.011261967 0.003615347 2 6 0.010625765 -0.005255457 -0.003793771 3 6 -0.001751103 0.001731261 -0.003508881 4 6 -0.004275537 -0.003881873 -0.008089666 5 6 0.004950629 0.010054567 0.002418750 6 6 -0.003384247 -0.013980266 -0.001918904 7 1 0.000218583 0.000750734 -0.000293533 8 1 0.001844873 -0.001605315 0.000610921 9 1 0.001338747 0.001575266 0.002475263 10 1 0.000492321 -0.000632091 -0.000795950 11 6 0.003849471 0.003468129 0.005830814 12 1 0.000953594 0.000047245 0.000656415 13 6 0.000525276 -0.001745611 0.001360552 14 1 0.000397604 -0.000764121 -0.000081836 15 1 -0.000167062 0.001439228 0.000399526 16 1 0.000685159 0.000056493 0.000418830 17 8 -0.005442899 0.015927367 0.003441324 18 16 -0.004241149 -0.030064177 -0.005760984 19 8 0.007086612 0.011616653 0.003015783 ------------------------------------------------------------------- Cartesian Forces: Max 0.030064177 RMS 0.006590908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013428915 RMS 0.002959240 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -9.66D-03 DEPred=-8.60D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 3.7743D+00 1.5554D+00 Trust test= 1.12D+00 RLast= 5.18D-01 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01160 0.01342 0.01699 0.01922 0.01999 Eigenvalues --- 0.02187 0.02680 0.02836 0.02837 0.02853 Eigenvalues --- 0.02882 0.03033 0.03567 0.05721 0.06063 Eigenvalues --- 0.07133 0.08318 0.10857 0.12124 0.13493 Eigenvalues --- 0.13818 0.15972 0.15991 0.16002 0.16005 Eigenvalues --- 0.16086 0.16274 0.17792 0.20482 0.21102 Eigenvalues --- 0.24931 0.25364 0.27689 0.32759 0.33311 Eigenvalues --- 0.34463 0.34879 0.34966 0.34994 0.35226 Eigenvalues --- 0.36010 0.36031 0.36067 0.36232 0.39261 Eigenvalues --- 0.48569 0.50183 0.55439 0.58301 0.82577 Eigenvalues --- 0.89931 RFO step: Lambda=-2.92183311D-03 EMin= 1.16012070D-02 Quartic linear search produced a step of 0.32434. Iteration 1 RMS(Cart)= 0.03018375 RMS(Int)= 0.00173687 Iteration 2 RMS(Cart)= 0.00160757 RMS(Int)= 0.00065658 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.00065658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89779 -0.01087 0.00957 -0.02051 -0.01082 2.88696 R2 2.52382 0.00934 -0.00752 0.02558 0.01801 2.54183 R3 2.03514 0.00069 -0.00175 0.00208 0.00033 2.03547 R4 2.87423 0.00056 0.00131 0.00831 0.00962 2.88385 R5 2.09312 -0.00172 0.00275 -0.00502 -0.00227 2.09085 R6 2.74182 0.00142 -0.01086 -0.00192 -0.01265 2.72918 R7 2.80577 -0.00179 -0.00382 0.00088 -0.00309 2.80268 R8 2.52490 -0.00328 0.00358 -0.00742 -0.00384 2.52106 R9 2.84748 0.00050 0.00428 0.00203 0.00621 2.85369 R10 2.53800 -0.00964 0.00293 -0.01233 -0.00941 2.52860 R11 2.83854 -0.00833 0.00903 -0.01338 -0.00452 2.83402 R12 2.08565 -0.00177 -0.00175 -0.00268 -0.00443 2.08122 R13 3.60827 -0.00233 -0.01854 -0.01040 -0.02897 3.57930 R14 2.04571 0.00084 0.00069 0.00235 0.00303 2.04875 R15 2.04353 -0.00107 0.00063 -0.00224 -0.00161 2.04192 R16 2.04586 -0.00149 -0.00070 -0.00356 -0.00426 2.04160 R17 2.04503 -0.00081 0.00004 -0.00247 -0.00243 2.04260 R18 2.04715 -0.00074 0.00045 -0.00229 -0.00184 2.04530 R19 3.09495 0.01343 0.05058 0.03162 0.08244 3.17739 R20 2.77726 -0.01244 0.00169 -0.01143 -0.00974 2.76752 A1 2.00275 0.00129 -0.00339 0.00078 -0.00245 2.00031 A2 2.07207 -0.00092 -0.01179 -0.00060 -0.01247 2.05960 A3 2.20731 -0.00035 0.01525 0.00005 0.01518 2.22249 A4 1.89951 -0.00087 -0.01488 0.00722 -0.00930 1.89022 A5 2.02314 -0.00097 -0.02301 -0.00961 -0.03483 1.98831 A6 1.82630 0.00111 0.02211 0.00624 0.02875 1.85506 A7 1.99828 0.00084 -0.00675 0.00682 -0.00310 1.99518 A8 1.88084 0.00176 0.01059 0.00678 0.01757 1.89842 A9 1.82063 -0.00159 0.02485 -0.01747 0.00834 1.82897 A10 1.96539 -0.00042 -0.00523 0.00077 -0.00434 1.96105 A11 2.12413 0.00093 0.00168 0.00185 0.00337 2.12750 A12 2.19351 -0.00052 0.00382 -0.00254 0.00112 2.19463 A13 1.97443 0.00093 0.00304 -0.00584 -0.00283 1.97159 A14 2.17146 -0.00034 -0.00086 0.00521 0.00420 2.17567 A15 2.13728 -0.00060 -0.00213 0.00076 -0.00151 2.13577 A16 1.92783 -0.00104 -0.01846 0.00959 -0.00991 1.91792 A17 1.96248 0.00043 -0.00445 0.00842 0.00213 1.96461 A18 1.78336 0.00155 0.01248 -0.00379 0.00909 1.79245 A19 2.01446 -0.00037 -0.01313 -0.01333 -0.02781 1.98665 A20 1.80875 0.00239 0.01788 0.00417 0.02237 1.83112 A21 1.94710 -0.00265 0.01389 -0.00445 0.00986 1.95696 A22 2.04278 -0.00170 0.00032 -0.00857 -0.00835 2.03444 A23 2.17847 0.00127 0.01269 0.00529 0.01796 2.19643 A24 2.06183 0.00044 -0.01286 0.00337 -0.00952 2.05232 A25 2.15851 -0.00045 -0.00042 -0.00271 -0.00313 2.15538 A26 2.15222 0.00003 0.00140 0.00127 0.00266 2.15488 A27 1.97218 0.00042 -0.00095 0.00145 0.00051 1.97269 A28 2.15880 -0.00016 0.00044 -0.00162 -0.00119 2.15761 A29 2.15432 -0.00019 0.00039 -0.00120 -0.00082 2.15350 A30 1.96994 0.00035 -0.00081 0.00293 0.00210 1.97204 A31 2.08850 -0.00323 -0.01009 -0.02830 -0.03819 2.05031 A32 1.68875 -0.00125 -0.00510 0.01080 0.00508 1.69383 A33 1.77391 0.00598 -0.00337 0.04230 0.03721 1.81112 A34 2.12053 -0.00427 -0.04527 -0.06401 -0.10940 2.01113 D1 -0.91803 -0.00079 -0.02165 0.00208 -0.01902 -0.93706 D2 3.08312 -0.00032 0.02993 -0.00594 0.02198 3.10510 D3 1.08872 0.00139 -0.00459 0.01619 0.01149 1.10021 D4 2.26975 -0.00111 -0.02366 -0.00289 -0.02567 2.24409 D5 -0.01228 -0.00064 0.02792 -0.01091 0.01534 0.00306 D6 -2.00668 0.00108 -0.00660 0.01122 0.00485 -2.00183 D7 0.04070 -0.00007 -0.00086 0.00451 0.00356 0.04426 D8 -3.08519 -0.00057 -0.00743 -0.00235 -0.00988 -3.09507 D9 3.13191 0.00026 0.00036 0.00991 0.01002 -3.14126 D10 0.00602 -0.00024 -0.00621 0.00305 -0.00342 0.00261 D11 0.88200 0.00065 0.02255 -0.00920 0.01281 0.89480 D12 -2.24152 0.00072 0.01365 -0.01364 -0.00043 -2.24195 D13 -3.10576 -0.00078 -0.03517 -0.01017 -0.04549 3.13194 D14 0.05390 -0.00071 -0.04408 -0.01462 -0.05872 -0.00482 D15 -1.08909 -0.00111 -0.00162 -0.02345 -0.02519 -1.11428 D16 2.07058 -0.00104 -0.01052 -0.02790 -0.03843 2.03215 D17 -1.06437 -0.00048 0.01550 -0.02079 -0.00574 -1.07011 D18 0.95541 -0.00015 0.01292 -0.00654 0.00625 0.96166 D19 3.08603 0.00085 0.02193 -0.00460 0.01632 3.10235 D20 -0.02648 0.00016 -0.00388 0.01188 0.00781 -0.01868 D21 3.12164 0.00002 -0.00810 -0.00926 -0.01751 3.10413 D22 3.09618 0.00011 0.00536 0.01660 0.02168 3.11786 D23 -0.03888 -0.00003 0.00114 -0.00455 -0.00364 -0.04252 D24 -0.02091 0.00009 0.00964 0.00446 0.01414 -0.00677 D25 3.13953 -0.00020 0.00839 -0.00297 0.00545 -3.13820 D26 3.14122 0.00016 -0.00022 -0.00064 -0.00089 3.14033 D27 0.01848 -0.00012 -0.00147 -0.00807 -0.00957 0.00890 D28 -0.83281 -0.00112 -0.01459 -0.00985 -0.02406 -0.85687 D29 -3.11086 -0.00007 0.02707 -0.00693 0.02014 -3.09072 D30 1.08266 0.00194 0.00552 -0.00347 0.00181 1.08447 D31 2.30240 -0.00098 -0.01045 0.01084 0.00062 2.30302 D32 0.02434 0.00007 0.03121 0.01376 0.04482 0.06917 D33 -2.06532 0.00208 0.00966 0.01723 0.02649 -2.03883 D34 -0.02837 0.00021 0.00084 0.01613 0.01693 -0.01144 D35 3.14032 0.00013 -0.00050 0.01551 0.01497 -3.12789 D36 3.12034 0.00005 -0.00382 -0.00690 -0.01067 3.10967 D37 0.00585 -0.00003 -0.00515 -0.00752 -0.01263 -0.00678 D38 0.85322 0.00066 0.01697 0.00089 0.01749 0.87071 D39 -2.30299 0.00114 0.02362 0.00730 0.03003 -2.27296 D40 3.10352 -0.00001 -0.02229 0.00995 -0.01120 3.09232 D41 -0.05270 0.00047 -0.01564 0.01636 0.00135 -0.05135 D42 -1.04560 -0.00184 0.00048 -0.00047 0.00040 -1.04520 D43 2.08137 -0.00136 0.00713 0.00594 0.01294 2.09431 D44 -1.09023 0.00002 0.01149 -0.01753 -0.00618 -1.09642 D45 1.07684 -0.00323 -0.04021 -0.06982 -0.11033 0.96651 D46 0.91430 0.00029 0.00156 -0.00704 -0.00547 0.90884 D47 3.08137 -0.00295 -0.05015 -0.05934 -0.10961 2.97176 D48 3.09254 -0.00011 0.00384 -0.02310 -0.01901 3.07353 D49 -1.02357 -0.00336 -0.04786 -0.07539 -0.12316 -1.14673 D50 0.09466 0.00046 -0.01328 0.01702 0.00403 0.09869 D51 -1.79221 -0.00458 0.01339 -0.02102 -0.00921 -1.80141 Item Value Threshold Converged? Maximum Force 0.013429 0.000450 NO RMS Force 0.002959 0.000300 NO Maximum Displacement 0.193686 0.001800 NO RMS Displacement 0.029981 0.001200 NO Predicted change in Energy=-2.268215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.211543 -0.065600 2.355029 2 6 0 -10.655503 0.291995 2.702908 3 6 0 -11.564285 -0.270828 1.613770 4 6 0 -11.308584 -1.708208 1.352637 5 6 0 -10.195643 -2.272640 2.203053 6 6 0 -8.996188 -1.374983 2.135074 7 1 0 -8.481867 0.726687 2.348164 8 1 0 -10.812543 1.366043 2.917265 9 1 0 -9.976850 -3.326104 1.967935 10 1 0 -8.038051 -1.832932 1.916816 11 6 0 -11.991587 -2.455941 0.478082 12 1 0 -12.809472 -2.078166 -0.118497 13 6 0 -12.468956 0.485660 0.990006 14 1 0 -12.627497 1.532181 1.209089 15 1 0 -11.796830 -3.505528 0.311862 16 1 0 -13.127399 0.111142 0.216946 17 8 0 -10.950509 -0.379301 3.947134 18 16 0 -10.865804 -2.058506 3.961630 19 8 0 -12.156926 -2.748966 3.929117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527715 0.000000 3 C 2.475273 1.526065 0.000000 4 C 2.846143 2.500111 1.483116 0.000000 5 C 2.421275 2.653051 2.495533 1.510109 0.000000 6 C 1.345080 2.419624 2.843596 2.463823 1.499701 7 H 1.077122 2.244882 3.321998 3.861361 3.457462 8 H 2.220115 1.106430 2.223412 3.484987 3.759079 9 H 3.371413 3.753851 3.461227 2.183963 1.101335 10 H 2.166236 3.461836 3.868634 3.321180 2.220468 11 C 4.118896 3.779699 2.499419 1.338075 2.496906 12 H 4.807686 4.268205 2.796017 2.133956 3.501359 13 C 3.574620 2.502029 1.334086 2.508191 3.774606 14 H 3.941424 2.767366 2.131907 3.501465 4.623693 15 H 4.763543 4.630433 3.494614 2.133532 2.767746 16 H 4.465038 3.510411 2.130808 2.812101 4.268750 17 O 2.378488 1.444218 2.415175 2.936941 2.682605 18 S 3.047855 2.674596 3.032509 2.669383 1.894086 19 O 4.284097 3.606287 3.442851 2.905360 2.655713 6 7 8 9 10 6 C 0.000000 7 H 2.174154 0.000000 8 H 3.379969 2.482882 0.000000 9 H 2.190094 4.336434 4.859614 0.000000 10 H 1.084149 2.633378 4.351108 2.447676 0.000000 11 C 3.589779 5.093570 4.684796 2.652548 4.253062 12 H 4.484884 5.716623 5.006610 3.732867 5.193177 13 C 4.102840 4.218953 2.689443 4.657949 5.086036 14 H 4.742937 4.374078 2.497904 5.586118 5.734795 15 H 3.963196 5.748665 5.611519 2.467204 4.416092 16 H 4.791105 5.148004 3.771612 4.980620 5.707052 17 O 2.845050 3.142309 2.031229 3.680881 3.836358 18 S 2.701662 4.005462 3.580652 2.524255 3.496904 19 O 3.885446 5.299588 4.445730 2.988654 4.674784 11 12 13 14 15 11 C 0.000000 12 H 1.080535 0.000000 13 C 3.023734 2.813883 0.000000 14 H 4.104128 3.851000 1.080897 0.000000 15 H 1.080367 1.802225 4.103805 5.183969 0.000000 16 H 2.819251 2.237558 1.082328 1.803774 3.854831 17 O 4.174996 4.782388 3.434886 3.736702 4.868752 18 S 3.682451 4.519476 4.227698 4.855211 4.035033 19 O 3.467397 4.154392 4.381615 5.093939 3.713029 16 17 18 19 16 H 0.000000 17 O 4.346687 0.000000 18 S 4.883118 1.681402 0.000000 19 O 4.785630 2.659150 1.464510 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184628 1.922936 -0.859178 2 6 0 -0.498353 1.394652 0.539538 3 6 0 -1.381198 0.157970 0.397839 4 6 0 -0.813844 -0.835102 -0.546381 5 6 0 0.487184 -0.383008 -1.165548 6 6 0 0.341752 1.011797 -1.697027 7 1 0 -0.365841 2.965858 -1.058350 8 1 0 -0.896552 2.161986 1.230063 9 1 0 0.876340 -1.101990 -1.903491 10 1 0 0.668707 1.198341 -2.713728 11 6 0 -1.363652 -2.023433 -0.822106 12 1 0 -2.278290 -2.376995 -0.368248 13 6 0 -2.529723 0.031608 1.064703 14 1 0 -2.910955 0.778312 1.746930 15 1 0 -0.926948 -2.737916 -1.504745 16 1 0 -3.172558 -0.835459 0.984755 17 8 0 0.765475 0.999830 1.116268 18 16 0 1.627608 -0.215598 0.337439 19 8 0 1.561917 -1.533217 0.973326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3525009 1.1314956 0.9655069 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8042726487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Exo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.004720 -0.001052 0.014585 Ang= -1.76 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) = -0.313782249552E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007539179 -0.003724446 0.002406798 2 6 0.007754069 -0.002600391 -0.005243220 3 6 -0.000070745 0.000997736 0.000793823 4 6 -0.002427665 -0.002633800 -0.002566809 5 6 0.003219323 0.009241312 0.000167862 6 6 -0.002900337 0.000326122 0.001250266 7 1 0.001306262 -0.000953247 -0.000697136 8 1 -0.000829245 -0.000508701 0.001921836 9 1 -0.000142874 -0.000925224 0.002533031 10 1 -0.000100157 0.001689678 -0.000152883 11 6 0.001460335 0.001247520 0.001897381 12 1 0.000251558 0.000077423 -0.000020967 13 6 0.000384386 -0.000628110 0.000098033 14 1 -0.000079425 -0.000080562 0.000202172 15 1 -0.000038780 0.000235294 -0.000004734 16 1 0.000192366 0.000001228 0.000041969 17 8 -0.002134557 0.004662757 0.000029483 18 16 -0.003269066 -0.011938121 -0.005351590 19 8 0.004963731 0.005513535 0.002694686 ------------------------------------------------------------------- Cartesian Forces: Max 0.011938121 RMS 0.003228796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007035306 RMS 0.001536749 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.66D-03 DEPred=-2.27D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 3.7743D+00 8.7884D-01 Trust test= 1.17D+00 RLast= 2.93D-01 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01162 0.01377 0.01703 0.01898 0.01967 Eigenvalues --- 0.02180 0.02684 0.02835 0.02841 0.02845 Eigenvalues --- 0.02878 0.03123 0.03630 0.05742 0.05921 Eigenvalues --- 0.06826 0.08121 0.10798 0.12208 0.12399 Eigenvalues --- 0.13797 0.15992 0.15993 0.16002 0.16007 Eigenvalues --- 0.16086 0.16446 0.17801 0.20325 0.20895 Eigenvalues --- 0.24940 0.25369 0.27226 0.32760 0.33353 Eigenvalues --- 0.34811 0.34939 0.34975 0.35127 0.35954 Eigenvalues --- 0.36012 0.36040 0.36092 0.37389 0.40216 Eigenvalues --- 0.48444 0.48619 0.52187 0.58041 0.82862 Eigenvalues --- 0.87919 RFO step: Lambda=-1.11998323D-03 EMin= 1.16199667D-02 Quartic linear search produced a step of 0.31714. Iteration 1 RMS(Cart)= 0.01653293 RMS(Int)= 0.00053910 Iteration 2 RMS(Cart)= 0.00055277 RMS(Int)= 0.00007960 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00007960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88696 -0.00613 -0.00343 -0.01272 -0.01610 2.87087 R2 2.54183 -0.00480 0.00571 -0.02221 -0.01643 2.52541 R3 2.03547 0.00019 0.00010 0.00041 0.00051 2.03598 R4 2.88385 -0.00119 0.00305 -0.00183 0.00123 2.88507 R5 2.09085 0.00000 -0.00072 0.00114 0.00042 2.09127 R6 2.72918 -0.00084 -0.00401 -0.00541 -0.00940 2.71978 R7 2.80268 -0.00084 -0.00098 0.00038 -0.00060 2.80209 R8 2.52106 -0.00090 -0.00122 -0.00052 -0.00174 2.51931 R9 2.85369 -0.00009 0.00197 -0.00006 0.00191 2.85560 R10 2.52860 -0.00295 -0.00298 -0.00393 -0.00691 2.52169 R11 2.83402 -0.00443 -0.00143 -0.00760 -0.00902 2.82500 R12 2.08122 0.00032 -0.00140 0.00251 0.00111 2.08233 R13 3.57930 -0.00284 -0.00919 -0.02369 -0.03294 3.54636 R14 2.04875 -0.00077 0.00096 -0.00281 -0.00185 2.04689 R15 2.04192 -0.00015 -0.00051 -0.00016 -0.00067 2.04125 R16 2.04160 -0.00023 -0.00135 -0.00058 -0.00193 2.03967 R17 2.04260 -0.00003 -0.00077 0.00014 -0.00063 2.04196 R18 2.04530 -0.00015 -0.00058 -0.00024 -0.00083 2.04447 R19 3.17739 0.00288 0.02615 0.00988 0.03596 3.21335 R20 2.76752 -0.00704 -0.00309 -0.01027 -0.01336 2.75416 A1 2.00031 0.00172 -0.00078 0.00400 0.00326 2.00357 A2 2.05960 0.00091 -0.00395 0.00977 0.00578 2.06538 A3 2.22249 -0.00262 0.00482 -0.01348 -0.00871 2.21378 A4 1.89022 0.00012 -0.00295 0.00160 -0.00157 1.88864 A5 1.98831 0.00101 -0.01105 0.01010 -0.00100 1.98731 A6 1.85506 -0.00083 0.00912 -0.00213 0.00699 1.86205 A7 1.99518 -0.00016 -0.00098 0.00207 0.00087 1.99605 A8 1.89842 0.00111 0.00557 0.00137 0.00698 1.90539 A9 1.82897 -0.00132 0.00265 -0.01415 -0.01146 1.81751 A10 1.96105 -0.00052 -0.00138 -0.00226 -0.00357 1.95748 A11 2.12750 0.00054 0.00107 0.00235 0.00337 2.13087 A12 2.19463 -0.00003 0.00035 -0.00009 0.00021 2.19484 A13 1.97159 -0.00091 -0.00090 -0.00804 -0.00892 1.96268 A14 2.17567 0.00053 0.00133 0.00430 0.00558 2.18124 A15 2.13577 0.00038 -0.00048 0.00385 0.00331 2.13908 A16 1.91792 0.00005 -0.00314 0.00187 -0.00152 1.91640 A17 1.96461 -0.00019 0.00067 0.00594 0.00654 1.97115 A18 1.79245 0.00149 0.00288 0.00969 0.01256 1.80500 A19 1.98665 0.00073 -0.00882 0.00080 -0.00800 1.97865 A20 1.83112 0.00018 0.00710 0.00706 0.01414 1.84526 A21 1.95696 -0.00219 0.00313 -0.02470 -0.02153 1.93544 A22 2.03444 -0.00009 -0.00265 -0.00270 -0.00535 2.02909 A23 2.19643 -0.00145 0.00570 -0.00821 -0.00254 2.19389 A24 2.05232 0.00154 -0.00302 0.01092 0.00787 2.06019 A25 2.15538 -0.00014 -0.00099 -0.00077 -0.00178 2.15359 A26 2.15488 0.00010 0.00084 0.00107 0.00190 2.15678 A27 1.97269 0.00004 0.00016 -0.00008 0.00006 1.97275 A28 2.15761 -0.00006 -0.00038 -0.00030 -0.00068 2.15693 A29 2.15350 -0.00005 -0.00026 -0.00026 -0.00052 2.15298 A30 1.97204 0.00011 0.00067 0.00053 0.00120 1.97324 A31 2.05031 -0.00085 -0.01211 -0.00020 -0.01227 2.03804 A32 1.69383 -0.00135 0.00161 -0.00812 -0.00659 1.68725 A33 1.81112 0.00439 0.01180 0.03034 0.04211 1.85323 A34 2.01113 -0.00159 -0.03469 -0.02104 -0.05533 1.95580 D1 -0.93706 -0.00013 -0.00603 -0.00105 -0.00704 -0.94410 D2 3.10510 -0.00079 0.00697 -0.01297 -0.00614 3.09897 D3 1.10021 0.00080 0.00364 0.00022 0.00395 1.10417 D4 2.24409 -0.00027 -0.00814 -0.00802 -0.01613 2.22796 D5 0.00306 -0.00093 0.00486 -0.01993 -0.01522 -0.01216 D6 -2.00183 0.00065 0.00154 -0.00674 -0.00513 -2.00696 D7 0.04426 -0.00017 0.00113 -0.00322 -0.00207 0.04219 D8 -3.09507 -0.00034 -0.00313 -0.00754 -0.01065 -3.10572 D9 -3.14126 0.00010 0.00318 0.00519 0.00835 -3.13291 D10 0.00261 -0.00007 -0.00108 0.00088 -0.00023 0.00237 D11 0.89480 -0.00089 0.00406 -0.00215 0.00185 0.89665 D12 -2.24195 -0.00067 -0.00014 -0.00188 -0.00205 -2.24401 D13 3.13194 0.00045 -0.01443 0.01437 -0.00013 3.13180 D14 -0.00482 0.00067 -0.01862 0.01464 -0.00403 -0.00885 D15 -1.11428 -0.00056 -0.00799 -0.00120 -0.00926 -1.12355 D16 2.03215 -0.00034 -0.01219 -0.00093 -0.01316 2.01898 D17 -1.07011 0.00027 -0.00182 0.00122 -0.00069 -1.07080 D18 0.96166 0.00053 0.00198 0.00264 0.00469 0.96636 D19 3.10235 0.00017 0.00518 -0.00229 0.00283 3.10518 D20 -0.01868 0.00021 0.00248 0.00348 0.00592 -0.01275 D21 3.10413 0.00041 -0.00555 0.00988 0.00432 3.10845 D22 3.11786 -0.00001 0.00687 0.00320 0.01001 3.12787 D23 -0.04252 0.00018 -0.00116 0.00960 0.00840 -0.03412 D24 -0.00677 -0.00031 0.00448 -0.00698 -0.00250 -0.00928 D25 -3.13820 -0.00021 0.00173 -0.00387 -0.00215 -3.14035 D26 3.14033 -0.00006 -0.00028 -0.00667 -0.00695 3.13338 D27 0.00890 0.00004 -0.00304 -0.00356 -0.00659 0.00231 D28 -0.85687 0.00029 -0.00763 -0.00609 -0.01369 -0.87055 D29 -3.09072 -0.00058 0.00639 -0.01334 -0.00687 -3.09759 D30 1.08447 0.00123 0.00057 0.00721 0.00779 1.09226 D31 2.30302 0.00009 0.00020 -0.01234 -0.01216 2.29087 D32 0.06917 -0.00077 0.01421 -0.01958 -0.00534 0.06383 D33 -2.03883 0.00103 0.00840 0.00097 0.00932 -2.02950 D34 -0.01144 0.00007 0.00537 0.00462 0.00998 -0.00146 D35 -3.12789 -0.00013 0.00475 -0.00697 -0.00223 -3.13012 D36 3.10967 0.00027 -0.00339 0.01148 0.00810 3.11777 D37 -0.00678 0.00007 -0.00401 -0.00011 -0.00411 -0.01089 D38 0.87071 0.00042 0.00555 0.00948 0.01498 0.88569 D39 -2.27296 0.00057 0.00952 0.01340 0.02286 -2.25010 D40 3.09232 0.00078 -0.00355 0.01968 0.01623 3.10855 D41 -0.05135 0.00093 0.00043 0.02360 0.02411 -0.02724 D42 -1.04520 -0.00138 0.00013 -0.00574 -0.00563 -1.05084 D43 2.09431 -0.00123 0.00410 -0.00182 0.00225 2.09657 D44 -1.09642 -0.00080 -0.00196 -0.00707 -0.00906 -1.10547 D45 0.96651 -0.00177 -0.03499 -0.02403 -0.05927 0.90724 D46 0.90884 -0.00008 -0.00173 0.00147 -0.00014 0.90870 D47 2.97176 -0.00105 -0.03476 -0.01549 -0.05034 2.92141 D48 3.07353 -0.00036 -0.00603 -0.00753 -0.01342 3.06012 D49 -1.14673 -0.00133 -0.03906 -0.02449 -0.06362 -1.21036 D50 0.09869 0.00020 0.00128 0.00033 0.00155 0.10024 D51 -1.80141 -0.00363 -0.00292 -0.02384 -0.02689 -1.82830 Item Value Threshold Converged? Maximum Force 0.007035 0.000450 NO RMS Force 0.001537 0.000300 NO Maximum Displacement 0.103938 0.001800 NO RMS Displacement 0.016551 0.001200 NO Predicted change in Energy=-7.479028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.218757 -0.073739 2.352554 2 6 0 -10.653096 0.281108 2.705703 3 6 0 -11.564552 -0.273700 1.613780 4 6 0 -11.307979 -1.709628 1.347359 5 6 0 -10.197519 -2.266787 2.207549 6 6 0 -9.001184 -1.373604 2.131320 7 1 0 -8.486524 0.716334 2.332742 8 1 0 -10.807218 1.354317 2.927403 9 1 0 -9.970162 -3.321813 1.985147 10 1 0 -8.043643 -1.823701 1.899411 11 6 0 -11.981580 -2.457303 0.471050 12 1 0 -12.791474 -2.078373 -0.134982 13 6 0 -12.472239 0.483032 0.996701 14 1 0 -12.634835 1.526727 1.224464 15 1 0 -11.782182 -3.504576 0.302380 16 1 0 -13.129005 0.111169 0.221550 17 8 0 -10.948367 -0.380623 3.949229 18 16 0 -10.862221 -2.078870 3.952451 19 8 0 -12.183503 -2.693965 3.952211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519197 0.000000 3 C 2.467494 1.526716 0.000000 4 C 2.837498 2.497399 1.482801 0.000000 5 C 2.405922 2.635807 2.488722 1.511117 0.000000 6 C 1.336387 2.407655 2.836987 2.459433 1.494926 7 H 1.077392 2.241106 3.312300 3.849270 3.441248 8 H 2.212014 1.106653 2.224769 3.483541 3.741967 9 H 3.354039 3.737197 3.459912 2.189902 1.101923 10 H 2.156060 3.448126 3.857576 3.312652 2.220463 11 C 4.105438 3.775902 2.499573 1.334419 2.496918 12 H 4.792775 4.267236 2.796489 2.129334 3.500222 13 C 3.568400 2.504145 1.333164 2.507234 3.768556 14 H 3.937470 2.770005 2.130402 3.499950 4.614945 15 H 4.748157 4.624089 3.493664 2.130419 2.770008 16 H 4.457062 3.511413 2.129305 2.810495 4.265264 17 O 2.373836 1.439246 2.417734 2.943689 2.674853 18 S 3.046504 2.677239 3.036657 2.668622 1.876652 19 O 4.267810 3.570292 3.421847 2.919027 2.677772 6 7 8 9 10 6 C 0.000000 7 H 2.161778 0.000000 8 H 3.367055 2.479166 0.000000 9 H 2.180780 4.316090 4.843005 0.000000 10 H 1.083168 2.614516 4.335194 2.441960 0.000000 11 C 3.579618 5.074770 4.684148 2.661893 4.236628 12 H 4.472038 5.694966 5.009873 3.741777 5.171606 13 C 4.096667 4.210150 2.694260 4.659857 5.074285 14 H 4.736848 4.369612 2.503979 5.584574 5.723632 15 H 3.952216 5.727112 5.608042 2.479622 4.399150 16 H 4.784420 5.135756 3.775944 4.987377 5.693843 17 O 2.842943 3.142772 2.018432 3.669483 3.836880 18 S 2.697661 4.010057 3.583367 2.492180 3.496350 19 O 3.896941 5.283983 4.396928 3.026948 4.702105 11 12 13 14 15 11 C 0.000000 12 H 1.080181 0.000000 13 C 3.026983 2.818406 0.000000 14 H 4.106929 3.856082 1.080561 0.000000 15 H 1.079347 1.801114 4.106005 5.185679 0.000000 16 H 2.824160 2.243910 1.081889 1.803842 3.859284 17 O 4.180653 4.791678 3.433002 3.729142 4.873790 18 S 3.676456 4.519859 4.229888 4.856378 4.025168 19 O 3.495035 4.177766 4.348761 5.045647 3.760241 16 17 18 19 16 H 0.000000 17 O 4.346565 0.000000 18 S 4.884076 1.700433 0.000000 19 O 4.762413 2.622427 1.457439 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170915 1.920986 -0.844648 2 6 0 -0.471856 1.390738 0.546837 3 6 0 -1.375251 0.168025 0.406443 4 6 0 -0.829479 -0.823429 -0.551602 5 6 0 0.475652 -0.373971 -1.166496 6 6 0 0.335292 1.018938 -1.690813 7 1 0 -0.351662 2.964124 -1.044568 8 1 0 -0.850040 2.159838 1.246940 9 1 0 0.866064 -1.084595 -1.912704 10 1 0 0.641875 1.212079 -2.711576 11 6 0 -1.392065 -1.998630 -0.839826 12 1 0 -2.313134 -2.342470 -0.392392 13 6 0 -2.515854 0.048379 1.086176 14 1 0 -2.877334 0.791259 1.782647 15 1 0 -0.969224 -2.708494 -1.534296 16 1 0 -3.170605 -0.808896 1.003326 17 8 0 0.786558 0.985768 1.115890 18 16 0 1.631023 -0.248774 0.307026 19 8 0 1.537760 -1.524353 1.005832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3558884 1.1301098 0.9711259 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 353.1435834003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Exo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.002236 -0.003030 0.005499 Ang= -0.76 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) = -0.321287250900E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003206274 0.006416784 0.002386334 2 6 0.003180266 0.001068461 -0.003402779 3 6 -0.000264003 0.000544229 0.001301061 4 6 -0.000183320 -0.000626817 0.000418053 5 6 0.000585273 0.001944623 -0.001877798 6 6 0.001294958 -0.007487284 -0.000353955 7 1 0.001386336 0.000149061 -0.000346169 8 1 -0.001167869 0.000445449 0.001131636 9 1 -0.000414354 -0.001537909 0.000652683 10 1 0.000457224 0.000518953 -0.000151189 11 6 -0.000002426 -0.000438766 -0.001169793 12 1 -0.000354668 -0.000015725 -0.000123022 13 6 0.000052997 -0.000138643 -0.000210212 14 1 -0.000107328 0.000182812 0.000140651 15 1 -0.000128467 -0.000396630 -0.000024800 16 1 -0.000070346 -0.000013656 -0.000080745 17 8 -0.001702328 -0.000216313 0.001278542 18 16 -0.000045522 -0.001180738 -0.000545959 19 8 0.000689852 0.000782108 0.000977462 ------------------------------------------------------------------- Cartesian Forces: Max 0.007487284 RMS 0.001710971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006357508 RMS 0.000829174 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 DE= -7.51D-04 DEPred=-7.48D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 3.7743D+00 4.7236D-01 Trust test= 1.00D+00 RLast= 1.57D-01 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01146 0.01372 0.01706 0.01943 0.02064 Eigenvalues --- 0.02228 0.02670 0.02835 0.02840 0.02843 Eigenvalues --- 0.02881 0.03304 0.03888 0.04992 0.05932 Eigenvalues --- 0.06663 0.08125 0.10799 0.11364 0.12191 Eigenvalues --- 0.13776 0.15976 0.15998 0.16006 0.16008 Eigenvalues --- 0.16037 0.16099 0.17793 0.20284 0.20856 Eigenvalues --- 0.24939 0.25369 0.26886 0.32706 0.33643 Eigenvalues --- 0.34901 0.34946 0.34956 0.35293 0.36008 Eigenvalues --- 0.36030 0.36071 0.36329 0.38355 0.44228 Eigenvalues --- 0.46136 0.48465 0.53910 0.58008 0.82678 Eigenvalues --- 0.89202 RFO step: Lambda=-4.20113021D-04 EMin= 1.14639378D-02 Quartic linear search produced a step of 0.02669. Iteration 1 RMS(Cart)= 0.01086791 RMS(Int)= 0.00010473 Iteration 2 RMS(Cart)= 0.00010817 RMS(Int)= 0.00004313 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87087 -0.00086 -0.00043 -0.01259 -0.01304 2.85782 R2 2.52541 0.00636 -0.00044 0.01855 0.01812 2.54353 R3 2.03598 0.00106 0.00001 0.00350 0.00351 2.03949 R4 2.88507 0.00039 0.00003 -0.00092 -0.00089 2.88419 R5 2.09127 0.00082 0.00001 0.00170 0.00171 2.09298 R6 2.71978 0.00148 -0.00025 0.02486 0.02461 2.74439 R7 2.80209 0.00173 -0.00002 0.00248 0.00246 2.80455 R8 2.51931 0.00017 -0.00005 0.00042 0.00037 2.51968 R9 2.85560 0.00059 0.00005 -0.00039 -0.00035 2.85525 R10 2.52169 0.00159 -0.00018 0.00019 0.00001 2.52169 R11 2.82500 -0.00012 -0.00024 -0.00858 -0.00880 2.81620 R12 2.08233 0.00126 0.00003 0.00262 0.00265 2.08498 R13 3.54636 0.00070 -0.00088 0.01825 0.01737 3.56373 R14 2.04689 0.00022 -0.00005 0.00104 0.00099 2.04788 R15 2.04125 0.00033 -0.00002 0.00063 0.00061 2.04186 R16 2.03967 0.00036 -0.00005 0.00025 0.00020 2.03987 R17 2.04196 0.00022 -0.00002 0.00038 0.00036 2.04233 R18 2.04447 0.00011 -0.00002 0.00008 0.00006 2.04453 R19 3.21335 0.00068 0.00096 0.00421 0.00517 3.21852 R20 2.75416 -0.00096 -0.00036 -0.00743 -0.00779 2.74637 A1 2.00357 -0.00038 0.00009 0.00245 0.00249 2.00606 A2 2.06538 0.00117 0.00015 0.00759 0.00776 2.07314 A3 2.21378 -0.00079 -0.00023 -0.01003 -0.01024 2.20353 A4 1.88864 0.00052 -0.00004 0.01111 0.01095 1.89959 A5 1.98731 0.00044 -0.00003 0.01230 0.01219 1.99950 A6 1.86205 -0.00025 0.00019 -0.00163 -0.00138 1.86067 A7 1.99605 0.00005 0.00002 0.00218 0.00195 1.99800 A8 1.90539 -0.00063 0.00019 -0.01396 -0.01377 1.89162 A9 1.81751 -0.00026 -0.00031 -0.01275 -0.01307 1.80444 A10 1.95748 0.00074 -0.00010 0.00471 0.00460 1.96208 A11 2.13087 -0.00029 0.00009 -0.00149 -0.00139 2.12947 A12 2.19484 -0.00045 0.00001 -0.00322 -0.00321 2.19163 A13 1.96268 -0.00021 -0.00024 -0.00006 -0.00032 1.96236 A14 2.18124 0.00018 0.00015 0.00019 0.00035 2.18159 A15 2.13908 0.00003 0.00009 -0.00018 -0.00008 2.13900 A16 1.91640 0.00065 -0.00004 0.00990 0.00978 1.92618 A17 1.97115 0.00002 0.00017 0.00578 0.00580 1.97696 A18 1.80500 -0.00013 0.00034 -0.00954 -0.00919 1.79581 A19 1.97865 0.00012 -0.00021 0.00752 0.00719 1.98584 A20 1.84526 -0.00052 0.00038 -0.00452 -0.00410 1.84116 A21 1.93544 -0.00021 -0.00057 -0.01152 -0.01207 1.92337 A22 2.02909 -0.00056 -0.00014 -0.00054 -0.00069 2.02840 A23 2.19389 -0.00039 -0.00007 -0.00622 -0.00629 2.18760 A24 2.06019 0.00095 0.00021 0.00676 0.00698 2.06717 A25 2.15359 0.00006 -0.00005 -0.00024 -0.00029 2.15331 A26 2.15678 0.00009 0.00005 0.00121 0.00126 2.15803 A27 1.97275 -0.00015 0.00000 -0.00104 -0.00104 1.97171 A28 2.15693 -0.00003 -0.00002 -0.00038 -0.00039 2.15653 A29 2.15298 0.00004 -0.00001 0.00003 0.00002 2.15299 A30 1.97324 -0.00001 0.00003 0.00032 0.00035 1.97359 A31 2.03804 0.00001 -0.00033 -0.00522 -0.00556 2.03248 A32 1.68725 0.00068 -0.00018 0.00371 0.00353 1.69077 A33 1.85323 0.00103 0.00112 0.01436 0.01553 1.86876 A34 1.95580 -0.00095 -0.00148 -0.01857 -0.02006 1.93574 D1 -0.94410 0.00065 -0.00019 0.01584 0.01569 -0.92840 D2 3.09897 -0.00019 -0.00016 -0.00569 -0.00594 3.09303 D3 1.10417 0.00005 0.00011 0.00430 0.00440 1.10857 D4 2.22796 0.00053 -0.00043 0.01583 0.01544 2.24341 D5 -0.01216 -0.00031 -0.00041 -0.00570 -0.00619 -0.01835 D6 -2.00696 -0.00007 -0.00014 0.00429 0.00415 -2.00281 D7 0.04219 0.00006 -0.00006 -0.00133 -0.00139 0.04080 D8 -3.10572 -0.00010 -0.00028 -0.00080 -0.00107 -3.10679 D9 -3.13291 0.00023 0.00022 -0.00093 -0.00073 -3.13363 D10 0.00237 0.00007 -0.00001 -0.00039 -0.00041 0.00196 D11 0.89665 -0.00013 0.00005 -0.01592 -0.01594 0.88071 D12 -2.24401 -0.00027 -0.00005 -0.01920 -0.01932 -2.26332 D13 3.13180 0.00093 0.00000 0.01151 0.01149 -3.13989 D14 -0.00885 0.00079 -0.00011 0.00824 0.00811 -0.00074 D15 -1.12355 0.00021 -0.00025 -0.01260 -0.01283 -1.13637 D16 2.01898 0.00007 -0.00035 -0.01588 -0.01621 2.00277 D17 -1.07080 -0.00033 -0.00002 0.00181 0.00180 -1.06900 D18 0.96636 -0.00017 0.00013 0.00686 0.00691 0.97327 D19 3.10518 -0.00058 0.00008 -0.00515 -0.00501 3.10017 D20 -0.01275 0.00018 0.00016 0.00547 0.00562 -0.00713 D21 3.10845 0.00000 0.00012 0.00276 0.00288 3.11133 D22 3.12787 0.00032 0.00027 0.00890 0.00915 3.13701 D23 -0.03412 0.00014 0.00022 0.00619 0.00640 -0.02772 D24 -0.00928 -0.00003 -0.00007 -0.00166 -0.00174 -0.01101 D25 -3.14035 0.00007 -0.00006 0.00109 0.00102 -3.13932 D26 3.13338 -0.00018 -0.00019 -0.00541 -0.00558 3.12780 D27 0.00231 -0.00008 -0.00018 -0.00266 -0.00282 -0.00051 D28 -0.87055 -0.00004 -0.00037 0.00712 0.00681 -0.86374 D29 -3.09759 -0.00075 -0.00018 -0.01548 -0.01569 -3.11328 D30 1.09226 -0.00043 0.00021 0.00135 0.00156 1.09383 D31 2.29087 0.00014 -0.00032 0.00975 0.00947 2.30034 D32 0.06383 -0.00057 -0.00014 -0.01285 -0.01303 0.05080 D33 -2.02950 -0.00025 0.00025 0.00398 0.00423 -2.02528 D34 -0.00146 -0.00002 0.00027 -0.00132 -0.00105 -0.00252 D35 -3.13012 0.00024 -0.00006 0.00492 0.00485 -3.12527 D36 3.11777 -0.00023 0.00022 -0.00429 -0.00406 3.11370 D37 -0.01089 0.00003 -0.00011 0.00195 0.00184 -0.00905 D38 0.88569 -0.00033 0.00040 -0.01004 -0.00967 0.87602 D39 -2.25010 -0.00018 0.00061 -0.01049 -0.00992 -2.26002 D40 3.10855 0.00033 0.00043 0.01171 0.01219 3.12073 D41 -0.02724 0.00047 0.00064 0.01126 0.01194 -0.01530 D42 -1.05084 -0.00021 -0.00015 -0.00119 -0.00133 -1.05217 D43 2.09657 -0.00006 0.00006 -0.00164 -0.00158 2.09499 D44 -1.10547 0.00030 -0.00024 -0.00218 -0.00238 -1.10786 D45 0.90724 -0.00019 -0.00158 -0.01691 -0.01847 0.88877 D46 0.90870 0.00076 0.00000 0.00298 0.00299 0.91169 D47 2.92141 0.00027 -0.00134 -0.01175 -0.01309 2.90832 D48 3.06012 0.00046 -0.00036 0.00250 0.00214 3.06226 D49 -1.21036 -0.00003 -0.00170 -0.01224 -0.01395 -1.22430 D50 0.10024 -0.00034 0.00004 -0.00392 -0.00390 0.09634 D51 -1.82830 -0.00155 -0.00072 -0.01655 -0.01722 -1.84552 Item Value Threshold Converged? Maximum Force 0.006358 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.051177 0.001800 NO RMS Displacement 0.010837 0.001200 NO Predicted change in Energy=-2.127247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.214003 -0.070735 2.357316 2 6 0 -10.644187 0.287366 2.694031 3 6 0 -11.560943 -0.273930 1.610549 4 6 0 -11.303574 -1.710204 1.339558 5 6 0 -10.189562 -2.267724 2.194583 6 6 0 -8.994443 -1.379583 2.132901 7 1 0 -8.471303 0.712233 2.345343 8 1 0 -10.808590 1.358051 2.924886 9 1 0 -9.967409 -3.327784 1.984230 10 1 0 -8.031788 -1.824473 1.909838 11 6 0 -11.981175 -2.457631 0.466120 12 1 0 -12.796266 -2.078999 -0.133677 13 6 0 -12.479596 0.477562 1.002945 14 1 0 -12.647808 1.519617 1.235009 15 1 0 -11.784762 -3.505447 0.296649 16 1 0 -13.141775 0.102027 0.234153 17 8 0 -10.954836 -0.378268 3.946831 18 16 0 -10.867426 -2.079191 3.944259 19 8 0 -12.196592 -2.666883 3.952495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512296 0.000000 3 C 2.471249 1.526246 0.000000 4 C 2.844292 2.501934 1.484102 0.000000 5 C 2.409348 2.642843 2.489376 1.510933 0.000000 6 C 1.345977 2.411481 2.842928 2.463898 1.490271 7 H 1.079252 2.241321 3.325404 3.860254 3.443150 8 H 2.215010 1.107559 2.226405 3.488905 3.750037 9 H 3.363805 3.745819 3.464825 2.194881 1.103326 10 H 2.161821 3.449558 3.866354 3.323080 2.221157 11 C 4.114746 3.779700 2.500972 1.334423 2.496703 12 H 4.803205 4.269316 2.797610 2.129451 3.500188 13 C 3.577575 2.502932 1.333359 2.506522 3.768402 14 H 3.947127 2.767975 2.130520 3.499948 4.616027 15 H 4.759454 4.629663 3.495588 2.131220 2.771061 16 H 4.468227 3.510454 2.129516 2.808038 4.263163 17 O 2.377316 1.452267 2.415877 2.948481 2.688133 18 S 3.047310 2.685797 3.030864 2.666617 1.885845 19 O 4.263850 3.566691 3.408077 2.922354 2.697731 6 7 8 9 10 6 C 0.000000 7 H 2.166679 0.000000 8 H 3.378315 2.493163 0.000000 9 H 2.182717 4.323248 4.852779 0.000000 10 H 1.083692 2.611075 4.343894 2.451959 0.000000 11 C 3.586212 5.089078 4.688274 2.667785 4.252395 12 H 4.481118 5.713302 5.011884 3.747989 5.190470 13 C 4.107564 4.233617 2.694695 4.664189 5.089677 14 H 4.749595 4.396352 2.502901 5.589559 5.739858 15 H 3.959419 5.741514 5.613747 2.486416 4.417337 16 H 4.795912 5.161664 3.776425 4.990287 5.712380 17 O 2.852387 3.149903 2.020040 3.677833 3.845134 18 S 2.697876 4.011233 3.585696 2.492134 3.499228 19 O 3.901516 5.280070 4.379797 3.046328 4.714626 11 12 13 14 15 11 C 0.000000 12 H 1.080505 0.000000 13 C 3.025221 2.815705 0.000000 14 H 4.105373 3.852970 1.080753 0.000000 15 H 1.079452 1.800853 4.104389 5.184268 0.000000 16 H 2.820044 2.238649 1.081919 1.804238 3.854770 17 O 4.182400 4.788934 3.424004 3.717809 4.877689 18 S 3.671663 4.511096 4.217512 4.843678 4.022533 19 O 3.499286 4.171573 4.320587 5.011498 3.773328 16 17 18 19 16 H 0.000000 17 O 4.335592 0.000000 18 S 4.867778 1.703170 0.000000 19 O 4.731416 2.603795 1.453317 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133796 1.935728 -0.828942 2 6 0 -0.457734 1.400596 0.547915 3 6 0 -1.370634 0.186152 0.402434 4 6 0 -0.842164 -0.806379 -0.566152 5 6 0 0.467029 -0.370659 -1.181849 6 6 0 0.361911 1.026727 -1.688968 7 1 0 -0.285826 2.985624 -1.027411 8 1 0 -0.819437 2.163303 1.264948 9 1 0 0.858286 -1.085590 -1.925569 10 1 0 0.678698 1.232334 -2.704724 11 6 0 -1.420838 -1.972432 -0.859652 12 1 0 -2.343593 -2.308216 -0.408803 13 6 0 -2.506525 0.069309 1.090871 14 1 0 -2.854934 0.808114 1.798548 15 1 0 -1.009276 -2.685371 -1.557901 16 1 0 -3.168515 -0.782256 1.006295 17 8 0 0.798852 0.961962 1.129010 18 16 0 1.622458 -0.280989 0.305885 19 8 0 1.501370 -1.542759 1.016803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3488688 1.1306630 0.9741940 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9894004269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Exo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.003473 0.001263 0.007756 Ang= -0.98 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) = -0.322142938613E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000812080 -0.004100081 -0.000198009 2 6 -0.000884599 -0.001937275 0.002964693 3 6 0.000239258 0.000299929 0.000445043 4 6 0.000936804 0.000005830 0.000661850 5 6 -0.002255324 0.000647051 0.000985980 6 6 0.000021019 0.003979189 0.000948735 7 1 0.000412910 -0.000476006 -0.000205126 8 1 -0.000466490 -0.000043519 0.000354893 9 1 -0.000385695 -0.000385918 0.000026722 10 1 -0.000118191 0.000663105 0.000063182 11 6 -0.000403867 -0.000428833 -0.000950624 12 1 -0.000167457 -0.000014720 -0.000131724 13 6 0.000042965 -0.000088602 -0.000029529 14 1 -0.000024828 0.000142824 0.000000737 15 1 0.000069738 -0.000229809 -0.000083930 16 1 -0.000083936 0.000007112 -0.000046722 17 8 0.000972945 0.000697551 -0.003928357 18 16 0.003232516 0.002811882 -0.001021006 19 8 -0.001949849 -0.001549712 0.000143191 ------------------------------------------------------------------- Cartesian Forces: Max 0.004100081 RMS 0.001332042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004407300 RMS 0.000742594 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -8.56D-05 DEPred=-2.13D-04 R= 4.02D-01 Trust test= 4.02D-01 RLast= 8.90D-02 DXMaxT set to 2.24D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01153 0.01431 0.01750 0.01937 0.01979 Eigenvalues --- 0.02313 0.02628 0.02833 0.02840 0.02846 Eigenvalues --- 0.02885 0.03209 0.04117 0.04722 0.05835 Eigenvalues --- 0.06742 0.08088 0.10625 0.11504 0.12283 Eigenvalues --- 0.14275 0.15500 0.16000 0.16001 0.16006 Eigenvalues --- 0.16011 0.16093 0.17841 0.20695 0.22081 Eigenvalues --- 0.24968 0.25372 0.27895 0.32723 0.33554 Eigenvalues --- 0.34893 0.34926 0.34954 0.35147 0.36008 Eigenvalues --- 0.36030 0.36069 0.36262 0.38802 0.43991 Eigenvalues --- 0.48527 0.50924 0.57963 0.59588 0.82505 Eigenvalues --- 0.89911 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-9.62062398D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63127 0.36873 Iteration 1 RMS(Cart)= 0.00746398 RMS(Int)= 0.00003301 Iteration 2 RMS(Cart)= 0.00003885 RMS(Int)= 0.00001599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85782 0.00041 0.00481 -0.00057 0.00426 2.86208 R2 2.54353 -0.00441 -0.00668 0.00351 -0.00317 2.54036 R3 2.03949 -0.00006 -0.00130 0.00180 0.00050 2.03999 R4 2.88419 -0.00020 0.00033 0.00027 0.00059 2.88478 R5 2.09298 0.00010 -0.00063 0.00155 0.00092 2.09390 R6 2.74439 -0.00409 -0.00907 -0.01168 -0.02076 2.72363 R7 2.80455 0.00000 -0.00091 0.00130 0.00040 2.80495 R8 2.51968 0.00011 -0.00014 -0.00006 -0.00020 2.51948 R9 2.85525 -0.00058 0.00013 0.00023 0.00036 2.85561 R10 2.52169 0.00140 0.00000 0.00024 0.00024 2.52193 R11 2.81620 0.00078 0.00324 0.00063 0.00386 2.82007 R12 2.08498 0.00029 -0.00098 0.00258 0.00160 2.08658 R13 3.56373 -0.00165 -0.00641 -0.01484 -0.02125 3.54248 R14 2.04788 -0.00039 -0.00036 -0.00039 -0.00075 2.04713 R15 2.04186 0.00019 -0.00023 0.00049 0.00026 2.04212 R16 2.03987 0.00025 -0.00007 0.00058 0.00051 2.04037 R17 2.04233 0.00014 -0.00013 0.00046 0.00032 2.04265 R18 2.04453 0.00008 -0.00002 0.00017 0.00015 2.04468 R19 3.21852 -0.00118 -0.00191 0.00059 -0.00132 3.21720 R20 2.74637 0.00241 0.00287 -0.00109 0.00178 2.74815 A1 2.00606 0.00017 -0.00092 -0.00034 -0.00126 2.00481 A2 2.07314 0.00058 -0.00286 0.00630 0.00343 2.07657 A3 2.20353 -0.00075 0.00378 -0.00582 -0.00205 2.20148 A4 1.89959 0.00005 -0.00404 -0.00016 -0.00417 1.89542 A5 1.99950 0.00042 -0.00450 0.00666 0.00219 2.00170 A6 1.86067 -0.00047 0.00051 0.00104 0.00153 1.86220 A7 1.99800 -0.00028 -0.00072 -0.00079 -0.00141 1.99659 A8 1.89162 0.00051 0.00508 -0.00142 0.00366 1.89528 A9 1.80444 -0.00025 0.00482 -0.00592 -0.00109 1.80334 A10 1.96208 -0.00012 -0.00170 0.00038 -0.00133 1.96075 A11 2.12947 0.00005 0.00051 0.00047 0.00099 2.13046 A12 2.19163 0.00007 0.00118 -0.00085 0.00034 2.19197 A13 1.96236 -0.00071 0.00012 -0.00257 -0.00245 1.95990 A14 2.18159 0.00039 -0.00013 0.00128 0.00115 2.18274 A15 2.13900 0.00032 0.00003 0.00134 0.00137 2.14037 A16 1.92618 0.00019 -0.00361 -0.00064 -0.00425 1.92194 A17 1.97696 -0.00039 -0.00214 -0.00031 -0.00239 1.97457 A18 1.79581 0.00079 0.00339 0.00732 0.01072 1.80653 A19 1.98584 0.00027 -0.00265 0.00280 0.00019 1.98603 A20 1.84116 -0.00095 0.00151 -0.00050 0.00100 1.84216 A21 1.92337 0.00008 0.00445 -0.00851 -0.00406 1.91930 A22 2.02840 0.00038 0.00025 -0.00271 -0.00247 2.02593 A23 2.18760 -0.00075 0.00232 -0.00289 -0.00057 2.18703 A24 2.06717 0.00037 -0.00257 0.00559 0.00302 2.07019 A25 2.15331 0.00011 0.00011 0.00028 0.00038 2.15369 A26 2.15803 -0.00004 -0.00046 0.00014 -0.00033 2.15771 A27 1.97171 -0.00007 0.00038 -0.00046 -0.00008 1.97163 A28 2.15653 0.00000 0.00015 -0.00013 0.00002 2.15655 A29 2.15299 0.00005 -0.00001 0.00026 0.00025 2.15325 A30 1.97359 -0.00005 -0.00013 -0.00014 -0.00027 1.97332 A31 2.03248 0.00068 0.00205 0.00255 0.00459 2.03707 A32 1.69077 -0.00046 -0.00130 -0.00070 -0.00201 1.68877 A33 1.86876 -0.00012 -0.00573 0.00596 0.00021 1.86897 A34 1.93574 0.00048 0.00740 -0.00299 0.00442 1.94016 D1 -0.92840 -0.00010 -0.00579 -0.00041 -0.00620 -0.93461 D2 3.09303 -0.00011 0.00219 -0.00466 -0.00243 3.09060 D3 1.10857 0.00027 -0.00162 -0.00160 -0.00322 1.10535 D4 2.24341 -0.00009 -0.00569 -0.00484 -0.01056 2.23285 D5 -0.01835 -0.00010 0.00228 -0.00909 -0.00678 -0.02513 D6 -2.00281 0.00028 -0.00153 -0.00603 -0.00757 -2.01038 D7 0.04080 0.00005 0.00051 -0.00193 -0.00142 0.03938 D8 -3.10679 0.00009 0.00040 -0.00469 -0.00430 -3.11109 D9 -3.13363 0.00007 0.00027 0.00314 0.00341 -3.13023 D10 0.00196 0.00011 0.00015 0.00038 0.00052 0.00249 D11 0.88071 -0.00016 0.00588 -0.00010 0.00579 0.88651 D12 -2.26332 -0.00015 0.00712 -0.00006 0.00708 -2.25624 D13 -3.13989 0.00023 -0.00424 0.00825 0.00402 -3.13587 D14 -0.00074 0.00024 -0.00299 0.00829 0.00531 0.00457 D15 -1.13637 0.00010 0.00473 -0.00048 0.00424 -1.13213 D16 2.00277 0.00010 0.00598 -0.00044 0.00553 2.00831 D17 -1.06900 0.00019 -0.00066 0.00713 0.00646 -1.06254 D18 0.97327 0.00026 -0.00255 0.00677 0.00424 0.97751 D19 3.10017 0.00004 0.00185 0.00198 0.00380 3.10397 D20 -0.00713 0.00006 -0.00207 0.00352 0.00145 -0.00568 D21 3.11133 0.00009 -0.00106 0.00629 0.00522 3.11655 D22 3.13701 0.00006 -0.00337 0.00347 0.00011 3.13712 D23 -0.02772 0.00008 -0.00236 0.00625 0.00388 -0.02383 D24 -0.01101 0.00001 0.00064 -0.00133 -0.00068 -0.01170 D25 -3.13932 0.00002 -0.00038 -0.00034 -0.00071 -3.14004 D26 3.12780 0.00002 0.00206 -0.00128 0.00078 3.12858 D27 -0.00051 0.00002 0.00104 -0.00029 0.00075 0.00024 D28 -0.86374 0.00012 -0.00251 -0.00683 -0.00935 -0.87309 D29 -3.11328 -0.00010 0.00578 -0.00986 -0.00407 -3.11735 D30 1.09383 -0.00049 -0.00058 -0.00404 -0.00462 1.08920 D31 2.30034 0.00009 -0.00349 -0.00952 -0.01302 2.28732 D32 0.05080 -0.00013 0.00480 -0.01255 -0.00774 0.04306 D33 -2.02528 -0.00052 -0.00156 -0.00673 -0.00830 -2.03357 D34 -0.00252 -0.00002 0.00039 -0.00386 -0.00348 -0.00599 D35 -3.12527 -0.00005 -0.00179 -0.00017 -0.00196 -3.12723 D36 3.11370 -0.00001 0.00150 -0.00087 0.00063 3.11433 D37 -0.00905 -0.00004 -0.00068 0.00282 0.00214 -0.00690 D38 0.87602 0.00036 0.00357 0.00607 0.00963 0.88565 D39 -2.26002 0.00032 0.00366 0.00866 0.01232 -2.24769 D40 3.12073 0.00022 -0.00449 0.00741 0.00289 3.12363 D41 -0.01530 0.00018 -0.00440 0.01000 0.00558 -0.00971 D42 -1.05217 -0.00016 0.00049 -0.00183 -0.00136 -1.05352 D43 2.09499 -0.00020 0.00058 0.00076 0.00134 2.09632 D44 -1.10786 0.00005 0.00088 0.00619 0.00704 -1.10082 D45 0.88877 0.00035 0.00681 0.00430 0.01109 0.89986 D46 0.91169 0.00022 -0.00110 0.00835 0.00723 0.91893 D47 2.90832 0.00053 0.00483 0.00646 0.01128 2.91960 D48 3.06226 0.00001 -0.00079 0.00656 0.00576 3.06802 D49 -1.22430 0.00032 0.00514 0.00467 0.00981 -1.21449 D50 0.09634 -0.00037 0.00144 -0.00919 -0.00777 0.08857 D51 -1.84552 -0.00016 0.00635 -0.01463 -0.00831 -1.85383 Item Value Threshold Converged? Maximum Force 0.004407 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.027372 0.001800 NO RMS Displacement 0.007464 0.001200 NO Predicted change in Energy=-1.033019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.216664 -0.072338 2.355987 2 6 0 -10.647954 0.284912 2.698968 3 6 0 -11.562972 -0.273225 1.611951 4 6 0 -11.306512 -1.709956 1.341359 5 6 0 -10.196767 -2.266385 2.202954 6 6 0 -8.998431 -1.379813 2.132318 7 1 0 -8.472954 0.709853 2.335296 8 1 0 -10.814606 1.355181 2.932451 9 1 0 -9.977803 -3.328613 1.995779 10 1 0 -8.037519 -1.823753 1.901909 11 6 0 -11.977695 -2.456135 0.461728 12 1 0 -12.789273 -2.077232 -0.142892 13 6 0 -12.477523 0.480260 1.000867 14 1 0 -12.644509 1.522787 1.232491 15 1 0 -11.779826 -3.503983 0.292448 16 1 0 -13.137544 0.106498 0.229252 17 8 0 -10.953672 -0.377709 3.941854 18 16 0 -10.859453 -2.077564 3.946320 19 8 0 -12.184363 -2.676780 3.966980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514547 0.000000 3 C 2.469637 1.526558 0.000000 4 C 2.842310 2.501259 1.484314 0.000000 5 C 2.407875 2.637938 2.487668 1.511124 0.000000 6 C 1.344301 2.411084 2.841160 2.462082 1.492316 7 H 1.079517 2.245764 3.322331 3.856480 3.441953 8 H 2.218906 1.108045 2.226090 3.488354 3.745616 9 H 3.363392 3.741810 3.463450 2.194034 1.104172 10 H 2.159635 3.449078 3.862258 3.318657 2.224613 11 C 4.110231 3.779787 2.502020 1.334548 2.497914 12 H 4.798701 4.270965 2.799595 2.129899 3.501408 13 C 3.574201 2.503803 1.333253 2.506839 3.767083 14 H 3.944210 2.769318 2.130579 3.500387 4.614224 15 H 4.754385 4.629060 3.496558 2.131379 2.772681 16 H 4.464111 3.511323 2.129630 2.808730 4.263126 17 O 2.371797 1.441283 2.410521 2.943119 2.676523 18 S 3.041191 2.679909 3.033127 2.668487 1.874602 19 O 4.264464 3.569318 3.421896 2.932449 2.689006 6 7 8 9 10 6 C 0.000000 7 H 2.164263 0.000000 8 H 3.379186 2.501275 0.000000 9 H 2.185322 4.323084 4.849281 0.000000 10 H 1.083293 2.607027 4.345095 2.457258 0.000000 11 C 3.581250 5.081038 4.688643 2.667227 4.242525 12 H 4.475875 5.704373 5.013831 3.747564 5.179250 13 C 4.104160 4.227290 2.694772 4.663257 5.082714 14 H 4.746436 4.390776 2.503298 5.588382 5.733394 15 H 3.953906 5.732804 5.613622 2.485836 4.406632 16 H 4.791977 5.153432 3.776577 4.990449 5.703851 17 O 2.846331 3.149251 2.010260 3.667064 3.841401 18 S 2.690885 4.007552 3.579620 2.479323 3.493901 19 O 3.898496 5.282636 4.382146 3.029757 4.710466 11 12 13 14 15 11 C 0.000000 12 H 1.080644 0.000000 13 C 3.027030 2.818889 0.000000 14 H 4.107375 3.856523 1.080924 0.000000 15 H 1.079720 1.801145 4.106438 5.186499 0.000000 16 H 2.822478 2.242424 1.081996 1.804285 3.857846 17 O 4.180879 4.789881 3.421643 3.716378 4.875888 18 S 3.679152 4.521710 4.223305 4.849105 4.028963 19 O 3.518265 4.197193 4.341736 5.032448 3.788153 16 17 18 19 16 H 0.000000 17 O 4.334417 0.000000 18 S 4.876107 1.702469 0.000000 19 O 4.756659 2.607865 1.454261 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145992 1.924916 -0.841992 2 6 0 -0.461031 1.398509 0.542747 3 6 0 -1.372718 0.181821 0.405354 4 6 0 -0.840627 -0.816307 -0.555795 5 6 0 0.469723 -0.379830 -1.168955 6 6 0 0.352377 1.012184 -1.693869 7 1 0 -0.309297 2.970821 -1.053584 8 1 0 -0.823637 2.163756 1.257364 9 1 0 0.866047 -1.101412 -1.904782 10 1 0 0.660238 1.209799 -2.713522 11 6 0 -1.418333 -1.983423 -0.847539 12 1 0 -2.342263 -2.318555 -0.398282 13 6 0 -2.510022 0.068405 1.091824 14 1 0 -2.861155 0.811877 1.793501 15 1 0 -1.003758 -2.698772 -1.541944 16 1 0 -3.170938 -0.784540 1.011880 17 8 0 0.789842 0.972745 1.118367 18 16 0 1.625385 -0.266164 0.302662 19 8 0 1.527450 -1.526744 1.021149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3541561 1.1284743 0.9728602 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 353.0796254693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Exo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003617 -0.001050 -0.002810 Ang= 0.54 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) = -0.323041657859E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000590471 -0.001951871 -0.000365726 2 6 0.000692379 0.000555795 -0.001011400 3 6 -0.000083630 0.000085079 -0.000149869 4 6 0.000490033 0.000219119 0.000488947 5 6 -0.000364970 -0.000392983 -0.001436416 6 6 -0.000079593 0.002220781 0.000613449 7 1 0.000049588 -0.000325920 -0.000017352 8 1 -0.000097032 0.000299803 -0.000105002 9 1 -0.000091216 -0.000302603 -0.000355631 10 1 -0.000138477 0.000273352 0.000090591 11 6 -0.000318582 -0.000403681 -0.000597266 12 1 -0.000041288 0.000005225 -0.000099427 13 6 -0.000031593 -0.000036340 -0.000037111 14 1 0.000005025 0.000060467 -0.000013739 15 1 0.000045748 -0.000098940 -0.000069846 16 1 -0.000053569 0.000005501 0.000004223 17 8 -0.000794653 -0.000716067 0.001524743 18 16 0.001711730 0.001454465 0.001330094 19 8 -0.001490371 -0.000951183 0.000206738 ------------------------------------------------------------------- Cartesian Forces: Max 0.002220781 RMS 0.000713197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002057648 RMS 0.000400649 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -8.99D-05 DEPred=-1.03D-04 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 5.63D-02 DXNew= 3.7743D+00 1.6880D-01 Trust test= 8.70D-01 RLast= 5.63D-02 DXMaxT set to 2.24D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01137 0.01440 0.01655 0.01976 0.02121 Eigenvalues --- 0.02227 0.02652 0.02835 0.02843 0.02849 Eigenvalues --- 0.02889 0.03273 0.04433 0.05524 0.05862 Eigenvalues --- 0.06718 0.07904 0.10715 0.11736 0.12280 Eigenvalues --- 0.14758 0.14903 0.15997 0.16001 0.16007 Eigenvalues --- 0.16019 0.16096 0.17816 0.20598 0.23086 Eigenvalues --- 0.24992 0.25379 0.29511 0.33043 0.33530 Eigenvalues --- 0.34797 0.34941 0.34954 0.35172 0.36008 Eigenvalues --- 0.36029 0.36065 0.36212 0.38803 0.43997 Eigenvalues --- 0.48496 0.54032 0.57876 0.58233 0.83013 Eigenvalues --- 0.89548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-2.52781489D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.79519 0.12546 0.07935 Iteration 1 RMS(Cart)= 0.00292538 RMS(Int)= 0.00000700 Iteration 2 RMS(Cart)= 0.00000783 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86208 0.00024 0.00016 -0.00104 -0.00088 2.86120 R2 2.54036 -0.00206 -0.00079 -0.00310 -0.00388 2.53648 R3 2.03999 -0.00020 -0.00038 0.00021 -0.00017 2.03982 R4 2.88478 0.00040 -0.00005 -0.00062 -0.00067 2.88410 R5 2.09390 0.00028 -0.00032 0.00076 0.00044 2.09434 R6 2.72363 0.00162 0.00230 0.00262 0.00491 2.72854 R7 2.80495 0.00021 -0.00028 -0.00026 -0.00053 2.80441 R8 2.51948 0.00009 0.00001 -0.00009 -0.00007 2.51941 R9 2.85561 -0.00012 -0.00005 -0.00135 -0.00139 2.85422 R10 2.52193 0.00094 -0.00005 0.00079 0.00074 2.52267 R11 2.82007 0.00049 -0.00009 -0.00051 -0.00060 2.81947 R12 2.08658 0.00034 -0.00054 0.00130 0.00076 2.08735 R13 3.54248 0.00150 0.00297 0.00486 0.00783 3.55032 R14 2.04713 -0.00025 0.00008 -0.00058 -0.00050 2.04662 R15 2.04212 0.00009 -0.00010 0.00033 0.00023 2.04235 R16 2.04037 0.00012 -0.00012 0.00049 0.00037 2.04074 R17 2.04265 0.00005 -0.00009 0.00030 0.00020 2.04285 R18 2.04468 0.00003 -0.00003 0.00013 0.00010 2.04477 R19 3.21720 -0.00023 -0.00014 -0.00330 -0.00344 3.21376 R20 2.74815 0.00175 0.00025 0.00094 0.00120 2.74935 A1 2.00481 0.00017 0.00006 0.00134 0.00140 2.00621 A2 2.07657 0.00017 -0.00132 0.00304 0.00172 2.07830 A3 2.20148 -0.00034 0.00123 -0.00435 -0.00312 2.19837 A4 1.89542 -0.00020 -0.00001 0.00197 0.00195 1.89737 A5 2.00170 0.00021 -0.00142 0.00409 0.00268 2.00438 A6 1.86220 -0.00017 -0.00020 -0.00017 -0.00037 1.86183 A7 1.99659 -0.00010 0.00013 -0.00021 -0.00007 1.99652 A8 1.89528 0.00036 0.00034 -0.00405 -0.00370 1.89158 A9 1.80334 -0.00008 0.00126 -0.00244 -0.00118 1.80216 A10 1.96075 0.00001 -0.00009 0.00113 0.00104 1.96179 A11 2.13046 0.00001 -0.00009 -0.00034 -0.00043 2.13003 A12 2.19197 -0.00002 0.00018 -0.00079 -0.00060 2.19137 A13 1.95990 -0.00020 0.00053 0.00019 0.00072 1.96062 A14 2.18274 0.00016 -0.00026 -0.00010 -0.00037 2.18238 A15 2.14037 0.00004 -0.00027 -0.00003 -0.00031 2.14006 A16 1.92194 -0.00014 0.00009 0.00094 0.00103 1.92296 A17 1.97457 -0.00021 0.00003 -0.00047 -0.00044 1.97413 A18 1.80653 0.00061 -0.00147 0.00027 -0.00120 1.80533 A19 1.98603 0.00023 -0.00061 0.00386 0.00325 1.98928 A20 1.84216 -0.00054 0.00012 -0.00447 -0.00434 1.83782 A21 1.91930 0.00006 0.00179 -0.00082 0.00097 1.92027 A22 2.02593 0.00044 0.00056 0.00113 0.00169 2.02762 A23 2.18703 -0.00042 0.00062 -0.00339 -0.00277 2.18426 A24 2.07019 -0.00002 -0.00117 0.00227 0.00109 2.07128 A25 2.15369 0.00005 -0.00006 0.00034 0.00029 2.15397 A26 2.15771 0.00000 -0.00003 -0.00006 -0.00009 2.15762 A27 1.97163 -0.00004 0.00010 -0.00027 -0.00017 1.97146 A28 2.15655 -0.00001 0.00003 -0.00006 -0.00003 2.15652 A29 2.15325 0.00003 -0.00005 0.00021 0.00015 2.15340 A30 1.97332 -0.00002 0.00003 -0.00015 -0.00012 1.97320 A31 2.03707 -0.00027 -0.00050 -0.00005 -0.00055 2.03652 A32 1.68877 -0.00003 0.00013 0.00141 0.00154 1.69030 A33 1.86897 -0.00001 -0.00128 -0.00138 -0.00266 1.86631 A34 1.94016 0.00013 0.00069 0.00238 0.00306 1.94323 D1 -0.93461 0.00003 0.00003 0.00493 0.00496 -0.92965 D2 3.09060 0.00016 0.00097 0.00018 0.00115 3.09175 D3 1.10535 0.00026 0.00031 0.00110 0.00142 1.10676 D4 2.23285 -0.00003 0.00094 0.00364 0.00457 2.23742 D5 -0.02513 0.00010 0.00188 -0.00111 0.00077 -0.02436 D6 -2.01038 0.00020 0.00122 -0.00019 0.00103 -2.00935 D7 0.03938 0.00007 0.00040 -0.00150 -0.00110 0.03828 D8 -3.11109 -0.00004 0.00097 -0.00081 0.00015 -3.11094 D9 -3.13023 0.00014 -0.00064 0.00004 -0.00059 -3.13082 D10 0.00249 0.00004 -0.00007 0.00073 0.00066 0.00314 D11 0.88651 -0.00017 0.00008 -0.00529 -0.00521 0.88129 D12 -2.25624 -0.00009 0.00008 -0.00478 -0.00470 -2.26094 D13 -3.13587 -0.00013 -0.00174 0.00183 0.00009 -3.13578 D14 0.00457 -0.00005 -0.00173 0.00233 0.00060 0.00517 D15 -1.13213 -0.00005 0.00015 -0.00398 -0.00383 -1.13596 D16 2.00831 0.00003 0.00015 -0.00347 -0.00332 2.00499 D17 -1.06254 0.00023 -0.00147 0.00630 0.00483 -1.05770 D18 0.97751 0.00009 -0.00142 0.00646 0.00505 0.98256 D19 3.10397 0.00011 -0.00038 0.00292 0.00253 3.10650 D20 -0.00568 0.00004 -0.00074 0.00227 0.00153 -0.00415 D21 3.11655 0.00017 -0.00130 0.00557 0.00428 3.12083 D22 3.13712 -0.00005 -0.00075 0.00174 0.00099 3.13811 D23 -0.02383 0.00009 -0.00130 0.00504 0.00374 -0.02009 D24 -0.01170 -0.00002 0.00028 0.00034 0.00062 -0.01108 D25 -3.14004 -0.00001 0.00006 0.00049 0.00055 -3.13948 D26 3.12858 0.00007 0.00028 0.00092 0.00120 3.12978 D27 0.00024 0.00008 0.00007 0.00107 0.00114 0.00138 D28 -0.87309 0.00022 0.00137 0.00137 0.00274 -0.87035 D29 -3.11735 0.00020 0.00208 -0.00427 -0.00219 -3.11953 D30 1.08920 -0.00015 0.00082 -0.00321 -0.00238 1.08682 D31 2.28732 0.00009 0.00192 -0.00185 0.00007 2.28738 D32 0.04306 0.00007 0.00262 -0.00748 -0.00486 0.03820 D33 -2.03357 -0.00028 0.00136 -0.00642 -0.00506 -2.03863 D34 -0.00599 -0.00003 0.00080 -0.00195 -0.00116 -0.00715 D35 -3.12723 -0.00012 0.00002 -0.00283 -0.00281 -3.13003 D36 3.11433 0.00011 0.00019 0.00168 0.00188 3.11621 D37 -0.00690 0.00002 -0.00059 0.00081 0.00022 -0.00668 D38 0.88565 0.00008 -0.00121 -0.00135 -0.00256 0.88309 D39 -2.24769 0.00018 -0.00174 -0.00196 -0.00370 -2.25139 D40 3.12363 -0.00014 -0.00156 0.00195 0.00039 3.12401 D41 -0.00971 -0.00004 -0.00209 0.00134 -0.00075 -0.01047 D42 -1.05352 -0.00030 0.00038 0.00016 0.00054 -1.05298 D43 2.09632 -0.00019 -0.00015 -0.00045 -0.00060 2.09573 D44 -1.10082 0.00014 -0.00125 0.00489 0.00363 -1.09718 D45 0.89986 0.00026 -0.00081 0.00763 0.00682 0.90668 D46 0.91893 0.00003 -0.00172 0.00425 0.00254 0.92147 D47 2.91960 0.00015 -0.00127 0.00700 0.00573 2.92533 D48 3.06802 0.00000 -0.00135 0.00569 0.00434 3.07236 D49 -1.21449 0.00013 -0.00090 0.00844 0.00753 -1.20696 D50 0.08857 -0.00033 0.00190 -0.00742 -0.00552 0.08306 D51 -1.85383 -0.00034 0.00307 -0.00720 -0.00414 -1.85796 Item Value Threshold Converged? Maximum Force 0.002058 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.009754 0.001800 NO RMS Displacement 0.002926 0.001200 NO Predicted change in Energy=-2.530155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.215789 -0.074206 2.356781 2 6 0 -10.646509 0.286736 2.696196 3 6 0 -11.563146 -0.273391 1.612071 4 6 0 -11.306901 -1.709851 1.341383 5 6 0 -10.196893 -2.266822 2.200996 6 6 0 -8.999087 -1.379843 2.133233 7 1 0 -8.468725 0.704692 2.337408 8 1 0 -10.813947 1.357272 2.928999 9 1 0 -9.980383 -3.330057 1.994256 10 1 0 -8.037094 -1.822165 1.905484 11 6 0 -11.977430 -2.455231 0.459987 12 1 0 -12.788617 -2.075893 -0.145099 13 6 0 -12.479303 0.479046 1.002191 14 1 0 -12.645837 1.521996 1.232729 15 1 0 -11.778233 -3.502686 0.288593 16 1 0 -13.141276 0.104203 0.232704 17 8 0 -10.956583 -0.375300 3.941330 18 16 0 -10.858948 -2.073128 3.948524 19 8 0 -12.181337 -2.679369 3.970256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514081 0.000000 3 C 2.470698 1.526202 0.000000 4 C 2.842378 2.501598 1.484032 0.000000 5 C 2.407155 2.639703 2.487418 1.510387 0.000000 6 C 1.342245 2.410065 2.840818 2.462100 1.491999 7 H 1.079427 2.246366 3.325387 3.857113 3.440213 8 H 2.220512 1.108278 2.225906 3.488663 3.747639 9 H 3.364014 3.744013 3.463295 2.193390 1.104576 10 H 2.156003 3.446989 3.862361 3.320009 2.224809 11 C 4.110202 3.780259 2.501870 1.334938 2.497383 12 H 4.799089 4.271253 2.799722 2.130516 3.501093 13 C 3.576524 2.503152 1.333214 2.506162 3.766474 14 H 3.946718 2.768558 2.130618 3.499913 4.614110 15 H 4.753734 4.630018 3.496599 2.131848 2.772234 16 H 4.466876 3.510837 2.129724 2.808005 4.262080 17 O 2.373145 1.443883 2.409098 2.943379 2.680252 18 S 3.037977 2.680002 3.032155 2.670172 1.878747 19 O 4.264346 3.574451 3.425190 2.935230 2.690445 6 7 8 9 10 6 C 0.000000 7 H 2.160615 0.000000 8 H 3.379166 2.505176 0.000000 9 H 2.187599 4.322275 4.851765 0.000000 10 H 1.083027 2.599590 4.343652 2.461299 0.000000 11 C 3.581443 5.081420 4.688805 2.665989 4.244583 12 H 4.476139 5.705783 5.013584 3.746457 5.181336 13 C 4.104465 4.233020 2.693934 4.662410 5.083772 14 H 4.746616 4.397336 2.502056 5.588111 5.733805 15 H 3.953835 5.731711 5.614337 2.484220 4.408470 16 H 4.792925 5.159758 3.775798 4.988832 5.706291 17 O 2.847827 3.150934 2.011707 3.670785 3.842070 18 S 2.689797 4.003142 3.578980 2.484132 3.492829 19 O 3.897453 5.282192 4.387304 3.028559 4.708804 11 12 13 14 15 11 C 0.000000 12 H 1.080764 0.000000 13 C 3.025863 2.817741 0.000000 14 H 4.106365 3.855335 1.081030 0.000000 15 H 1.079915 1.801305 4.105473 5.185707 0.000000 16 H 2.820797 2.240518 1.082047 1.804342 3.856248 17 O 4.181865 4.790331 3.418644 3.713466 4.878334 18 S 3.683327 4.525636 4.221377 4.847002 4.035321 19 O 3.523323 4.203465 4.344396 5.035998 3.794072 16 17 18 19 16 H 0.000000 17 O 4.330903 0.000000 18 S 4.874127 1.700648 0.000000 19 O 4.758051 2.609520 1.454893 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138648 1.923232 -0.845146 2 6 0 -0.458708 1.401541 0.539716 3 6 0 -1.371662 0.185836 0.406046 4 6 0 -0.843973 -0.814854 -0.554431 5 6 0 0.465950 -0.383917 -1.170600 6 6 0 0.354743 1.008594 -1.694631 7 1 0 -0.295050 2.969273 -1.060782 8 1 0 -0.819094 2.168209 1.254295 9 1 0 0.859344 -1.109639 -1.904532 10 1 0 0.664121 1.206726 -2.713442 11 6 0 -1.427409 -1.979697 -0.845638 12 1 0 -2.352509 -2.310912 -0.395596 13 6 0 -2.507719 0.075259 1.094963 14 1 0 -2.856750 0.820888 1.795562 15 1 0 -1.017336 -2.696376 -1.541647 16 1 0 -3.169819 -0.777146 1.018436 17 8 0 0.791543 0.970472 1.119240 18 16 0 1.624634 -0.267712 0.303726 19 8 0 1.528145 -1.530922 1.019061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3539017 1.1277270 0.9726989 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 353.0444991429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Exo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000475 -0.000371 0.001351 Ang= 0.17 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) = -0.323337068318E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040507 0.000648821 0.000030130 2 6 0.000102069 0.000080279 0.000085294 3 6 -0.000038011 0.000263209 -0.000351340 4 6 0.000296825 -0.000121657 -0.000002368 5 6 -0.000603853 -0.000338727 -0.000345581 6 6 0.000336567 -0.000475958 0.000079064 7 1 -0.000016654 0.000058014 0.000064011 8 1 0.000108378 0.000097303 -0.000152436 9 1 -0.000014644 0.000090957 -0.000129363 10 1 0.000049621 -0.000098719 -0.000010135 11 6 -0.000139101 -0.000237631 -0.000451610 12 1 0.000004923 -0.000015492 -0.000001190 13 6 -0.000168567 0.000132005 -0.000094317 14 1 -0.000002063 0.000015433 -0.000020510 15 1 0.000000104 0.000000090 0.000008110 16 1 -0.000041686 0.000006176 0.000023785 17 8 -0.000332079 0.000017531 0.000563999 18 16 0.001371505 0.000469290 0.000474366 19 8 -0.000953841 -0.000590923 0.000230093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371505 RMS 0.000329382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001116639 RMS 0.000212160 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -2.95D-05 DEPred=-2.53D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 3.7743D+00 8.3391D-02 Trust test= 1.17D+00 RLast= 2.78D-02 DXMaxT set to 2.24D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01068 0.01362 0.01479 0.01966 0.02038 Eigenvalues --- 0.02208 0.02719 0.02836 0.02842 0.02845 Eigenvalues --- 0.02899 0.03367 0.04737 0.05680 0.05943 Eigenvalues --- 0.06774 0.07875 0.10711 0.11769 0.12177 Eigenvalues --- 0.14483 0.15303 0.15997 0.16001 0.16009 Eigenvalues --- 0.16022 0.16096 0.17841 0.20186 0.23023 Eigenvalues --- 0.24999 0.25382 0.29652 0.32702 0.33126 Eigenvalues --- 0.34848 0.34952 0.35026 0.35492 0.36009 Eigenvalues --- 0.36031 0.36065 0.36226 0.39055 0.44728 Eigenvalues --- 0.48329 0.51039 0.57960 0.68776 0.83182 Eigenvalues --- 0.84206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-6.74334616D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26175 -0.18434 -0.05126 -0.02615 Iteration 1 RMS(Cart)= 0.00290165 RMS(Int)= 0.00000619 Iteration 2 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86120 0.00002 -0.00024 0.00036 0.00011 2.86131 R2 2.53648 0.00058 -0.00079 0.00104 0.00025 2.53673 R3 2.03982 0.00003 0.00009 0.00007 0.00015 2.03998 R4 2.88410 0.00052 -0.00015 0.00059 0.00044 2.88454 R5 2.09434 0.00005 0.00023 0.00012 0.00035 2.09470 R6 2.72854 0.00062 0.00032 0.00045 0.00077 2.72931 R7 2.80441 0.00050 -0.00004 0.00044 0.00039 2.80481 R8 2.51941 0.00027 -0.00003 0.00037 0.00034 2.51975 R9 2.85422 0.00017 -0.00035 0.00011 -0.00024 2.85398 R10 2.52267 0.00050 0.00021 0.00028 0.00049 2.52316 R11 2.81947 0.00028 -0.00009 0.00070 0.00062 2.82009 R12 2.08735 -0.00007 0.00039 -0.00014 0.00025 2.08760 R13 3.55032 0.00060 0.00086 -0.00041 0.00045 3.55076 R14 2.04662 0.00009 -0.00016 0.00017 0.00000 2.04663 R15 2.04235 -0.00001 0.00010 -0.00005 0.00004 2.04239 R16 2.04074 0.00000 0.00014 0.00003 0.00017 2.04091 R17 2.04285 0.00001 0.00009 0.00006 0.00015 2.04300 R18 2.04477 0.00001 0.00004 0.00003 0.00007 2.04484 R19 3.21376 0.00027 -0.00087 -0.00032 -0.00119 3.21257 R20 2.74935 0.00112 0.00025 0.00106 0.00131 2.75066 A1 2.00621 -0.00008 0.00033 0.00000 0.00033 2.00654 A2 2.07830 -0.00003 0.00092 -0.00021 0.00071 2.07901 A3 2.19837 0.00011 -0.00124 0.00021 -0.00103 2.19734 A4 1.89737 -0.00002 0.00047 -0.00028 0.00020 1.89757 A5 2.00438 -0.00009 0.00119 -0.00073 0.00046 2.00484 A6 1.86183 -0.00017 -0.00002 0.00079 0.00077 1.86259 A7 1.99652 -0.00004 -0.00008 -0.00024 -0.00032 1.99620 A8 1.89158 0.00030 -0.00105 -0.00022 -0.00127 1.89031 A9 1.80216 0.00005 -0.00074 0.00084 0.00011 1.80227 A10 1.96179 -0.00002 0.00029 -0.00025 0.00004 1.96182 A11 2.13003 -0.00001 -0.00007 0.00002 -0.00005 2.12998 A12 2.19137 0.00003 -0.00022 0.00023 0.00001 2.19138 A13 1.96062 -0.00005 -0.00001 0.00036 0.00035 1.96097 A14 2.18238 0.00007 0.00000 -0.00016 -0.00015 2.18223 A15 2.14006 -0.00001 0.00002 -0.00018 -0.00016 2.13990 A16 1.92296 -0.00002 0.00020 -0.00091 -0.00071 1.92225 A17 1.97413 -0.00009 -0.00015 -0.00043 -0.00058 1.97355 A18 1.80533 0.00047 0.00028 0.00225 0.00252 1.80785 A19 1.98928 -0.00003 0.00105 0.00051 0.00156 1.99084 A20 1.83782 -0.00034 -0.00117 -0.00146 -0.00263 1.83519 A21 1.92027 0.00004 -0.00038 0.00015 -0.00022 1.92005 A22 2.02762 0.00002 0.00023 -0.00019 0.00004 2.02766 A23 2.18426 0.00006 -0.00093 0.00037 -0.00057 2.18369 A24 2.07128 -0.00008 0.00070 -0.00018 0.00053 2.07181 A25 2.15397 0.00002 0.00010 0.00013 0.00023 2.15420 A26 2.15762 -0.00002 -0.00002 -0.00014 -0.00016 2.15746 A27 1.97146 -0.00001 -0.00008 0.00001 -0.00007 1.97139 A28 2.15652 0.00001 -0.00002 0.00007 0.00005 2.15657 A29 2.15340 0.00002 0.00006 0.00012 0.00018 2.15358 A30 1.97320 -0.00003 -0.00004 -0.00020 -0.00024 1.97295 A31 2.03652 -0.00004 0.00007 -0.00023 -0.00018 2.03634 A32 1.69030 0.00003 0.00034 0.00078 0.00111 1.69142 A33 1.86631 0.00012 -0.00027 -0.00102 -0.00129 1.86502 A34 1.94323 -0.00006 0.00062 0.00089 0.00152 1.94474 D1 -0.92965 -0.00007 0.00123 -0.00003 0.00120 -0.92845 D2 3.09175 0.00008 -0.00004 0.00114 0.00110 3.09285 D3 1.10676 0.00018 0.00024 -0.00001 0.00022 1.10699 D4 2.23742 -0.00008 0.00078 -0.00015 0.00063 2.23805 D5 -0.02436 0.00006 -0.00049 0.00101 0.00052 -0.02384 D6 -2.00935 0.00016 -0.00021 -0.00013 -0.00035 -2.00970 D7 0.03828 0.00003 -0.00043 -0.00063 -0.00106 0.03722 D8 -3.11094 -0.00002 -0.00032 -0.00028 -0.00060 -3.11154 D9 -3.13082 0.00005 0.00009 -0.00050 -0.00041 -3.13123 D10 0.00314 0.00000 0.00020 -0.00015 0.00005 0.00319 D11 0.88129 0.00011 -0.00133 0.00001 -0.00132 0.87997 D12 -2.26094 0.00007 -0.00119 -0.00111 -0.00230 -2.26324 D13 -3.13578 -0.00006 0.00064 -0.00142 -0.00079 -3.13656 D14 0.00517 -0.00010 0.00078 -0.00254 -0.00176 0.00341 D15 -1.13596 0.00016 -0.00101 -0.00066 -0.00166 -1.13762 D16 2.00499 0.00012 -0.00086 -0.00177 -0.00263 2.00236 D17 -1.05770 -0.00007 0.00181 0.00362 0.00543 -1.05227 D18 0.98256 -0.00004 0.00183 0.00360 0.00542 0.98798 D19 3.10650 0.00008 0.00083 0.00367 0.00450 3.11100 D20 -0.00415 0.00003 0.00066 0.00070 0.00136 -0.00280 D21 3.12083 0.00004 0.00160 0.00228 0.00388 3.12471 D22 3.13811 0.00007 0.00051 0.00186 0.00237 3.14048 D23 -0.02009 0.00008 0.00145 0.00345 0.00489 -0.01519 D24 -0.01108 0.00004 0.00006 0.00109 0.00116 -0.00992 D25 -3.13948 0.00006 0.00012 0.00214 0.00226 -3.13723 D26 3.12978 -0.00001 0.00023 -0.00018 0.00005 3.12983 D27 0.00138 0.00001 0.00028 0.00087 0.00115 0.00253 D28 -0.87035 -0.00006 0.00017 -0.00116 -0.00099 -0.87134 D29 -3.11953 0.00007 -0.00130 -0.00074 -0.00204 -3.12157 D30 1.08682 -0.00023 -0.00094 -0.00209 -0.00304 1.08378 D31 2.28738 -0.00007 -0.00074 -0.00270 -0.00344 2.28394 D32 0.03820 0.00007 -0.00221 -0.00228 -0.00449 0.03371 D33 -2.03863 -0.00023 -0.00186 -0.00363 -0.00549 -2.04412 D34 -0.00715 0.00000 -0.00060 -0.00104 -0.00164 -0.00878 D35 -3.13003 0.00000 -0.00076 -0.00076 -0.00152 -3.13156 D36 3.11621 0.00000 0.00043 0.00070 0.00114 3.11735 D37 -0.00668 0.00001 0.00027 0.00098 0.00125 -0.00543 D38 0.88309 0.00012 -0.00018 0.00105 0.00088 0.88397 D39 -2.25139 0.00016 -0.00027 0.00073 0.00045 -2.25093 D40 3.12401 -0.00005 0.00064 0.00010 0.00075 3.12477 D41 -0.01047 -0.00001 0.00055 -0.00022 0.00033 -0.01014 D42 -1.05298 -0.00025 0.00000 -0.00041 -0.00040 -1.05338 D43 2.09573 -0.00020 -0.00009 -0.00073 -0.00083 2.09490 D44 -1.09718 0.00022 0.00143 0.00391 0.00534 -1.09184 D45 0.90668 0.00020 0.00216 0.00490 0.00706 0.91374 D46 0.92147 0.00026 0.00130 0.00326 0.00456 0.92603 D47 2.92533 0.00024 0.00203 0.00425 0.00628 2.93161 D48 3.07236 0.00004 0.00164 0.00306 0.00470 3.07706 D49 -1.20696 0.00002 0.00237 0.00405 0.00642 -1.20054 D50 0.08306 -0.00020 -0.00215 -0.00465 -0.00680 0.07625 D51 -1.85796 -0.00033 -0.00218 -0.00414 -0.00631 -1.86428 Item Value Threshold Converged? Maximum Force 0.001117 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.013157 0.001800 NO RMS Displacement 0.002902 0.001200 NO Predicted change in Energy=-7.697529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.215823 -0.075100 2.356987 2 6 0 -10.646393 0.287587 2.695442 3 6 0 -11.563511 -0.272909 1.611587 4 6 0 -11.307478 -1.709689 1.341248 5 6 0 -10.198724 -2.267418 2.201765 6 6 0 -9.000090 -1.381048 2.133515 7 1 0 -8.467320 0.702523 2.337390 8 1 0 -10.813424 1.358616 2.927160 9 1 0 -9.984490 -3.331447 1.996032 10 1 0 -8.038147 -1.823579 1.905955 11 6 0 -11.975797 -2.454189 0.457038 12 1 0 -12.785549 -2.074412 -0.149733 13 6 0 -12.480601 0.479281 1.002411 14 1 0 -12.646927 1.522423 1.232596 15 1 0 -11.775944 -3.501505 0.284992 16 1 0 -13.144320 0.103928 0.234627 17 8 0 -10.959117 -0.373554 3.940861 18 16 0 -10.856138 -2.070421 3.950930 19 8 0 -12.176246 -2.683082 3.977218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514142 0.000000 3 C 2.471111 1.526434 0.000000 4 C 2.842293 2.501996 1.484241 0.000000 5 C 2.407581 2.640487 2.487773 1.510260 0.000000 6 C 1.342379 2.410481 2.841040 2.461653 1.492325 7 H 1.079508 2.246938 3.326358 3.857145 3.440451 8 H 2.221028 1.108465 2.226036 3.489083 3.748623 9 H 3.365253 3.744956 3.463489 2.192974 1.104708 10 H 2.155813 3.447210 3.862566 3.319697 2.225441 11 C 4.109420 3.780887 2.502188 1.335200 2.497388 12 H 4.798316 4.272007 2.800185 2.130902 3.501209 13 C 3.577847 2.503481 1.333394 2.506515 3.766931 14 H 3.948267 2.768912 2.130879 3.500354 4.614746 15 H 4.752644 4.630698 3.496972 2.132074 2.772113 16 H 4.468730 3.511264 2.130019 2.808523 4.262563 17 O 2.374196 1.444290 2.408514 2.943569 2.681300 18 S 3.035226 2.679636 3.033802 2.672877 1.878983 19 O 4.265070 3.578865 3.432286 2.941188 2.689908 6 7 8 9 10 6 C 0.000000 7 H 2.160249 0.000000 8 H 3.379913 2.506489 0.000000 9 H 2.189064 4.323337 4.852918 0.000000 10 H 1.083028 2.598368 4.344120 2.463743 0.000000 11 C 3.580090 5.080351 4.689360 2.665218 4.242890 12 H 4.474783 5.704757 5.014202 3.745714 5.179440 13 C 4.105384 4.235378 2.693950 4.662563 5.084776 14 H 4.747760 4.400218 2.502022 5.588511 5.734980 15 H 3.952055 5.730024 5.615004 2.483119 4.406141 16 H 4.794327 5.162775 3.775851 4.988874 5.708031 17 O 2.849443 3.152477 2.012270 3.671700 3.843888 18 S 2.687591 3.999898 3.578858 2.484267 3.490548 19 O 3.896473 5.282754 4.392633 3.024776 4.706670 11 12 13 14 15 11 C 0.000000 12 H 1.080787 0.000000 13 C 3.026137 2.818115 0.000000 14 H 4.106745 3.855810 1.081109 0.000000 15 H 1.080005 1.801356 4.105836 5.186176 0.000000 16 H 2.821148 2.240896 1.082083 1.804292 3.856700 17 O 4.183265 4.791840 3.417123 3.711891 4.880231 18 S 3.688929 4.531896 4.222988 4.848175 4.041428 19 O 3.533304 4.215858 4.352315 5.043883 3.802972 16 17 18 19 16 H 0.000000 17 O 4.328888 0.000000 18 S 4.875908 1.700019 0.000000 19 O 4.765666 2.610870 1.455586 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137854 1.919344 -0.851443 2 6 0 -0.458679 1.403467 0.535484 3 6 0 -1.372517 0.187601 0.406753 4 6 0 -0.846152 -0.816821 -0.550874 5 6 0 0.464306 -0.390055 -1.168497 6 6 0 0.353926 1.000839 -1.697895 7 1 0 -0.292728 2.964685 -1.071934 8 1 0 -0.818792 2.173054 1.247348 9 1 0 0.856955 -1.120163 -1.898667 10 1 0 0.662796 1.195383 -2.717553 11 6 0 -1.432905 -1.980662 -0.840618 12 1 0 -2.359051 -2.308848 -0.390451 13 6 0 -2.507630 0.079521 1.097968 14 1 0 -2.855730 0.827823 1.796300 15 1 0 -1.024465 -2.699486 -1.535513 16 1 0 -3.169386 -0.773646 1.026632 17 8 0 0.790747 0.972299 1.117722 18 16 0 1.625619 -0.264537 0.303296 19 8 0 1.536194 -1.528001 1.020507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3546292 1.1257242 0.9718577 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9811656615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Exo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001550 -0.000543 0.000062 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) = -0.323449479675E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030838 0.000504387 0.000024354 2 6 -0.000031280 -0.000048041 0.000051138 3 6 -0.000137065 0.000271064 -0.000372893 4 6 0.000114784 -0.000121993 -0.000191752 5 6 -0.000367541 -0.000067030 -0.000250236 6 6 0.000221248 -0.000486214 0.000061667 7 1 -0.000101905 0.000090437 0.000084026 8 1 0.000164929 -0.000030078 -0.000146497 9 1 0.000068376 0.000205068 -0.000097503 10 1 0.000018993 -0.000146183 -0.000015862 11 6 -0.000020373 -0.000097223 -0.000199196 12 1 0.000042204 -0.000005528 0.000024855 13 6 -0.000057901 0.000001837 0.000064937 14 1 0.000029467 -0.000028294 -0.000025930 15 1 -0.000013466 0.000048046 0.000031879 16 1 0.000022322 0.000005121 0.000013480 17 8 -0.000168150 0.000316432 0.000351862 18 16 0.000680371 -0.000179920 0.000351893 19 8 -0.000434174 -0.000231885 0.000239778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680371 RMS 0.000206896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495695 RMS 0.000148384 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -1.12D-05 DEPred=-7.70D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 3.7743D+00 7.1397D-02 Trust test= 1.46D+00 RLast= 2.38D-02 DXMaxT set to 2.24D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00788 0.01301 0.01455 0.01947 0.02002 Eigenvalues --- 0.02209 0.02734 0.02832 0.02845 0.02873 Eigenvalues --- 0.02916 0.03426 0.04718 0.05718 0.05974 Eigenvalues --- 0.06773 0.07925 0.10807 0.11767 0.12222 Eigenvalues --- 0.14290 0.15666 0.15989 0.16001 0.16010 Eigenvalues --- 0.16028 0.16097 0.17842 0.19380 0.23458 Eigenvalues --- 0.25001 0.25380 0.29642 0.31124 0.33094 Eigenvalues --- 0.34871 0.34949 0.34998 0.35769 0.36009 Eigenvalues --- 0.36035 0.36093 0.36513 0.38542 0.42518 Eigenvalues --- 0.48918 0.50658 0.58517 0.70350 0.74916 Eigenvalues --- 0.83854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.30979566D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.03693 -1.13309 0.06274 0.02725 0.00616 Iteration 1 RMS(Cart)= 0.00428223 RMS(Int)= 0.00001019 Iteration 2 RMS(Cart)= 0.00001076 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86131 -0.00010 0.00014 -0.00042 -0.00028 2.86103 R2 2.53673 0.00048 0.00063 -0.00035 0.00027 2.53700 R3 2.03998 -0.00001 0.00014 -0.00003 0.00011 2.04008 R4 2.88454 0.00031 0.00051 0.00004 0.00055 2.88509 R5 2.09470 -0.00008 0.00028 -0.00020 0.00008 2.09478 R6 2.72931 0.00036 0.00087 -0.00079 0.00008 2.72940 R7 2.80481 0.00024 0.00043 -0.00033 0.00011 2.80492 R8 2.51975 -0.00003 0.00036 -0.00053 -0.00016 2.51959 R9 2.85398 0.00013 -0.00012 -0.00007 -0.00019 2.85378 R10 2.52316 0.00012 0.00043 -0.00006 0.00038 2.52354 R11 2.82009 0.00003 0.00062 -0.00003 0.00058 2.82067 R12 2.08760 -0.00017 0.00012 -0.00018 -0.00007 2.08753 R13 3.55076 0.00049 0.00031 0.00055 0.00086 3.55162 R14 2.04663 0.00008 0.00007 -0.00001 0.00006 2.04669 R15 2.04239 -0.00005 0.00001 -0.00008 -0.00007 2.04233 R16 2.04091 -0.00005 0.00012 -0.00010 0.00002 2.04093 R17 2.04300 -0.00004 0.00012 -0.00011 0.00001 2.04301 R18 2.04484 -0.00003 0.00006 -0.00009 -0.00004 2.04480 R19 3.21257 0.00039 -0.00089 0.00183 0.00095 3.21352 R20 2.75066 0.00050 0.00123 0.00003 0.00126 2.75192 A1 2.00654 -0.00004 0.00024 0.00025 0.00048 2.00702 A2 2.07901 -0.00014 0.00041 -0.00049 -0.00008 2.07892 A3 2.19734 0.00017 -0.00063 0.00025 -0.00038 2.19695 A4 1.89757 -0.00001 0.00009 0.00048 0.00058 1.89814 A5 2.00484 -0.00011 0.00007 -0.00087 -0.00081 2.00403 A6 1.86259 -0.00015 0.00079 0.00068 0.00147 1.86407 A7 1.99620 -0.00002 -0.00029 -0.00024 -0.00053 1.99567 A8 1.89031 0.00030 -0.00100 0.00012 -0.00088 1.88943 A9 1.80227 0.00001 0.00035 -0.00007 0.00028 1.80255 A10 1.96182 -0.00004 -0.00005 -0.00016 -0.00021 1.96162 A11 2.12998 0.00001 -0.00003 0.00005 0.00002 2.13001 A12 2.19138 0.00003 0.00008 0.00010 0.00018 2.19156 A13 1.96097 -0.00002 0.00037 -0.00023 0.00014 1.96110 A14 2.18223 0.00003 -0.00016 0.00014 -0.00002 2.18221 A15 2.13990 -0.00001 -0.00018 0.00009 -0.00009 2.13981 A16 1.92225 0.00000 -0.00075 -0.00017 -0.00092 1.92134 A17 1.97355 -0.00006 -0.00052 -0.00010 -0.00062 1.97293 A18 1.80785 0.00038 0.00242 0.00214 0.00455 1.81240 A19 1.99084 -0.00009 0.00125 -0.00075 0.00049 1.99133 A20 1.83519 -0.00020 -0.00232 -0.00108 -0.00340 1.83179 A21 1.92005 0.00001 -0.00011 0.00019 0.00008 1.92013 A22 2.02766 -0.00004 -0.00003 -0.00057 -0.00060 2.02706 A23 2.18369 0.00015 -0.00026 0.00065 0.00038 2.18407 A24 2.07181 -0.00011 0.00030 -0.00008 0.00022 2.07203 A25 2.15420 0.00000 0.00020 -0.00008 0.00012 2.15432 A26 2.15746 -0.00001 -0.00015 0.00004 -0.00011 2.15735 A27 1.97139 0.00002 -0.00005 0.00003 -0.00002 1.97137 A28 2.15657 0.00000 0.00006 -0.00008 -0.00002 2.15656 A29 2.15358 0.00000 0.00016 -0.00005 0.00011 2.15369 A30 1.97295 0.00001 -0.00023 0.00016 -0.00008 1.97288 A31 2.03634 -0.00003 -0.00026 -0.00091 -0.00119 2.03515 A32 1.69142 -0.00009 0.00105 -0.00010 0.00093 1.69234 A33 1.86502 0.00026 -0.00119 0.00171 0.00053 1.86555 A34 1.94474 -0.00008 0.00125 -0.00227 -0.00101 1.94373 D1 -0.92845 -0.00007 0.00088 0.00030 0.00118 -0.92727 D2 3.09285 0.00005 0.00114 0.00093 0.00207 3.09492 D3 1.10699 0.00020 0.00018 0.00105 0.00122 1.10820 D4 2.23805 -0.00009 0.00047 -0.00002 0.00046 2.23851 D5 -0.02384 0.00003 0.00073 0.00061 0.00134 -0.02249 D6 -2.00970 0.00017 -0.00023 0.00073 0.00049 -2.00921 D7 0.03722 0.00002 -0.00094 -0.00021 -0.00115 0.03608 D8 -3.11154 -0.00004 -0.00049 -0.00067 -0.00115 -3.11270 D9 -3.13123 0.00004 -0.00048 0.00012 -0.00036 -3.13159 D10 0.00319 -0.00002 -0.00003 -0.00034 -0.00037 0.00282 D11 0.87997 0.00008 -0.00097 -0.00141 -0.00237 0.87760 D12 -2.26324 0.00006 -0.00205 -0.00133 -0.00338 -2.26662 D13 -3.13656 -0.00010 -0.00103 -0.00238 -0.00341 -3.13997 D14 0.00341 -0.00011 -0.00211 -0.00230 -0.00442 -0.00101 D15 -1.13762 0.00010 -0.00142 -0.00253 -0.00394 -1.14156 D16 2.00236 0.00009 -0.00250 -0.00246 -0.00495 1.99741 D17 -1.05227 -0.00011 0.00494 0.00195 0.00689 -1.04539 D18 0.98798 -0.00005 0.00495 0.00293 0.00788 0.99586 D19 3.11100 0.00008 0.00432 0.00267 0.00699 3.11799 D20 -0.00280 0.00002 0.00118 0.00203 0.00320 0.00041 D21 3.12471 0.00002 0.00342 0.00223 0.00565 3.13036 D22 3.14048 0.00004 0.00230 0.00195 0.00425 -3.13845 D23 -0.01519 0.00004 0.00455 0.00215 0.00670 -0.00850 D24 -0.00992 0.00003 0.00117 0.00130 0.00247 -0.00745 D25 -3.13723 0.00000 0.00230 -0.00117 0.00113 -3.13609 D26 3.12983 0.00002 -0.00006 0.00139 0.00133 3.13116 D27 0.00253 -0.00001 0.00108 -0.00109 -0.00001 0.00252 D28 -0.87134 -0.00008 -0.00102 -0.00192 -0.00294 -0.87429 D29 -3.12157 0.00009 -0.00167 -0.00067 -0.00234 -3.12391 D30 1.08378 -0.00013 -0.00278 -0.00217 -0.00496 1.07882 D31 2.28394 -0.00008 -0.00320 -0.00212 -0.00532 2.27862 D32 0.03371 0.00009 -0.00385 -0.00087 -0.00472 0.02899 D33 -2.04412 -0.00013 -0.00496 -0.00237 -0.00733 -2.05146 D34 -0.00878 0.00001 -0.00146 0.00024 -0.00123 -0.01001 D35 -3.13156 0.00002 -0.00127 0.00064 -0.00063 -3.13219 D36 3.11735 0.00001 0.00100 0.00046 0.00146 3.11881 D37 -0.00543 0.00002 0.00119 0.00087 0.00206 -0.00337 D38 0.88397 0.00009 0.00089 0.00086 0.00176 0.88573 D39 -2.25093 0.00014 0.00048 0.00129 0.00176 -2.24917 D40 3.12477 -0.00007 0.00057 -0.00004 0.00053 3.12530 D41 -0.01014 -0.00002 0.00016 0.00038 0.00054 -0.00960 D42 -1.05338 -0.00025 -0.00042 -0.00098 -0.00139 -1.05477 D43 2.09490 -0.00020 -0.00083 -0.00055 -0.00138 2.09352 D44 -1.09184 0.00015 0.00497 0.00241 0.00739 -1.08445 D45 0.91374 0.00010 0.00641 0.00039 0.00680 0.92055 D46 0.92603 0.00023 0.00423 0.00267 0.00690 0.93293 D47 2.93161 0.00017 0.00567 0.00065 0.00632 2.93793 D48 3.07706 0.00000 0.00425 0.00121 0.00547 3.08253 D49 -1.20054 -0.00005 0.00569 -0.00081 0.00488 -1.19566 D50 0.07625 -0.00009 -0.00624 -0.00307 -0.00930 0.06695 D51 -1.86428 -0.00031 -0.00577 -0.00428 -0.01004 -1.87432 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.023331 0.001800 NO RMS Displacement 0.004281 0.001200 NO Predicted change in Energy=-7.008351D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.216249 -0.076772 2.357178 2 6 0 -10.646444 0.287839 2.694487 3 6 0 -11.564528 -0.272716 1.611071 4 6 0 -11.308077 -1.709396 1.340286 5 6 0 -10.201457 -2.268042 2.202772 6 6 0 -9.001463 -1.383047 2.133828 7 1 0 -8.466830 0.700044 2.337454 8 1 0 -10.811719 1.359688 2.923870 9 1 0 -9.989111 -3.332565 1.997834 10 1 0 -8.040044 -1.826670 1.906023 11 6 0 -11.972836 -2.452592 0.452005 12 1 0 -12.780255 -2.072048 -0.157329 13 6 0 -12.483090 0.479022 1.003743 14 1 0 -12.648691 1.522375 1.233527 15 1 0 -11.772347 -3.499699 0.279374 16 1 0 -13.148099 0.103523 0.237176 17 8 0 -10.962431 -0.370638 3.940546 18 16 0 -10.851941 -2.067507 3.954612 19 8 0 -12.170428 -2.684794 3.989564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513994 0.000000 3 C 2.471737 1.526725 0.000000 4 C 2.841703 2.502112 1.484298 0.000000 5 C 2.407517 2.640516 2.487850 1.510157 0.000000 6 C 1.342524 2.410842 2.841727 2.461032 1.492634 7 H 1.079565 2.246799 3.327105 3.856479 3.440437 8 H 2.220379 1.108510 2.225962 3.489038 3.748710 9 H 3.365506 3.744961 3.463264 2.192423 1.104671 10 H 2.156187 3.447629 3.863128 3.318712 2.225888 11 C 4.107673 3.781270 2.502401 1.335398 2.497405 12 H 4.796458 4.272595 2.800505 2.131121 3.501241 13 C 3.579517 2.503684 1.333309 2.506609 3.766946 14 H 3.949876 2.769021 2.130798 3.500427 4.614721 15 H 4.750509 4.630969 3.497146 2.132197 2.772027 16 H 4.470611 3.511499 2.129986 2.808773 4.262697 17 O 2.375408 1.444334 2.408021 2.945013 2.683110 18 S 3.031552 2.679141 3.036649 2.677873 1.879437 19 O 4.265400 3.582778 3.441289 2.951903 2.691311 6 7 8 9 10 6 C 0.000000 7 H 2.160223 0.000000 8 H 3.379909 2.505498 0.000000 9 H 2.189649 4.323727 4.852985 0.000000 10 H 1.083062 2.598569 4.344085 2.464754 0.000000 11 C 3.577921 5.078003 4.689541 2.664415 4.239435 12 H 4.472516 5.702112 5.014553 3.744879 5.175639 13 C 4.106838 4.237686 2.693686 4.662225 5.086353 14 H 4.749136 4.402595 2.501638 5.588199 5.736548 15 H 3.949306 5.727127 5.615141 2.482130 4.401716 16 H 4.796016 5.165393 3.775572 4.988569 5.709897 17 O 2.852121 3.153456 2.012554 3.673485 3.847033 18 S 2.684773 3.995409 3.579066 2.484718 3.487332 19 O 3.896234 5.282351 4.397685 3.024027 4.705061 11 12 13 14 15 11 C 0.000000 12 H 1.080753 0.000000 13 C 3.026406 2.818573 0.000000 14 H 4.107057 3.856380 1.081115 0.000000 15 H 1.080014 1.801326 4.106104 5.186484 0.000000 16 H 2.821545 2.241440 1.082063 1.804235 3.857160 17 O 4.186332 4.794983 3.414549 3.708763 4.883766 18 S 3.697695 4.541638 4.225291 4.849728 4.050394 19 O 3.550674 4.236044 4.361493 5.052203 3.819430 16 17 18 19 16 H 0.000000 17 O 4.326306 0.000000 18 S 4.879041 1.700521 0.000000 19 O 4.776083 2.610935 1.456253 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134995 1.913589 -0.860004 2 6 0 -0.455988 1.405838 0.529720 3 6 0 -1.373076 0.191242 0.408917 4 6 0 -0.851543 -0.818309 -0.546046 5 6 0 0.460132 -0.399060 -1.165977 6 6 0 0.352661 0.989481 -1.702968 7 1 0 -0.287123 2.958285 -1.085675 8 1 0 -0.814462 2.180523 1.236936 9 1 0 0.849732 -1.134582 -1.892282 10 1 0 0.660056 1.177734 -2.724287 11 6 0 -1.444769 -1.979583 -0.833819 12 1 0 -2.372593 -2.302060 -0.383068 13 6 0 -2.505720 0.088128 1.104760 14 1 0 -2.850682 0.840761 1.799998 15 1 0 -1.039989 -2.701947 -1.527198 16 1 0 -3.169096 -0.764273 1.039903 17 8 0 0.791850 0.974168 1.115095 18 16 0 1.627479 -0.262842 0.300662 19 8 0 1.546185 -1.523785 1.024602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3556988 1.1224215 0.9708929 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8952564042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Exo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002198 -0.001143 0.000737 Ang= 0.30 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) = -0.323544141417E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102388 0.000257355 -0.000037971 2 6 -0.000271511 -0.000035278 0.000019037 3 6 0.000025785 0.000136139 -0.000202084 4 6 -0.000057822 -0.000207337 -0.000164296 5 6 -0.000172298 0.000122370 -0.000083744 6 6 0.000118933 -0.000359900 0.000042285 7 1 -0.000116312 0.000088505 0.000082402 8 1 0.000126889 -0.000045103 -0.000094663 9 1 0.000085220 0.000190925 -0.000044577 10 1 -0.000014521 -0.000118836 0.000005140 11 6 0.000048944 0.000007038 0.000061726 12 1 0.000056415 0.000010794 0.000020531 13 6 -0.000034060 0.000078825 -0.000041316 14 1 -0.000008187 -0.000036263 0.000013872 15 1 -0.000004541 0.000063435 0.000025189 16 1 0.000006095 -0.000008789 0.000015855 17 8 0.000061004 0.000305023 0.000172384 18 16 -0.000099363 -0.000521615 0.000046632 19 8 0.000146942 0.000072712 0.000163597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521615 RMS 0.000138235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322580 RMS 0.000090718 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -9.47D-06 DEPred=-7.01D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-02 DXNew= 3.7743D+00 9.5420D-02 Trust test= 1.35D+00 RLast= 3.18D-02 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00723 0.01293 0.01449 0.01967 0.02006 Eigenvalues --- 0.02204 0.02699 0.02829 0.02865 0.02880 Eigenvalues --- 0.02911 0.03269 0.04628 0.05647 0.05892 Eigenvalues --- 0.06713 0.07868 0.10711 0.11844 0.12374 Eigenvalues --- 0.13794 0.15719 0.15985 0.16001 0.16011 Eigenvalues --- 0.16050 0.16102 0.17855 0.18310 0.22153 Eigenvalues --- 0.24999 0.25384 0.28250 0.30886 0.33133 Eigenvalues --- 0.34861 0.34919 0.34985 0.35455 0.36007 Eigenvalues --- 0.36032 0.36075 0.36271 0.38280 0.41107 Eigenvalues --- 0.48894 0.50539 0.58505 0.66278 0.77889 Eigenvalues --- 0.83411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.74772756D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62954 -0.86709 0.09275 0.11743 0.02737 Iteration 1 RMS(Cart)= 0.00218107 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86103 0.00001 -0.00019 0.00031 0.00012 2.86115 R2 2.53700 0.00029 0.00076 -0.00049 0.00027 2.53727 R3 2.04008 -0.00002 0.00004 -0.00010 -0.00006 2.04002 R4 2.88509 0.00010 0.00032 0.00001 0.00033 2.88542 R5 2.09478 -0.00008 -0.00012 -0.00001 -0.00013 2.09465 R6 2.72940 0.00014 -0.00027 0.00021 -0.00006 2.72934 R7 2.80492 0.00011 0.00004 0.00009 0.00013 2.80504 R8 2.51959 0.00005 -0.00017 0.00026 0.00009 2.51968 R9 2.85378 0.00004 0.00013 -0.00032 -0.00019 2.85359 R10 2.52354 -0.00017 0.00001 -0.00017 -0.00017 2.52337 R11 2.82067 -0.00007 0.00020 0.00013 0.00033 2.82100 R12 2.08753 -0.00016 -0.00026 -0.00013 -0.00039 2.08714 R13 3.55162 0.00017 -0.00012 -0.00046 -0.00058 3.55105 R14 2.04669 0.00003 0.00013 -0.00011 0.00002 2.04671 R15 2.04233 -0.00005 -0.00009 -0.00005 -0.00014 2.04219 R16 2.04093 -0.00007 -0.00010 -0.00008 -0.00018 2.04076 R17 2.04301 -0.00003 -0.00007 0.00000 -0.00007 2.04294 R18 2.04480 -0.00001 -0.00006 0.00003 -0.00003 2.04477 R19 3.21352 0.00032 0.00141 0.00041 0.00182 3.21534 R20 2.75192 -0.00016 0.00026 -0.00026 0.00000 2.75192 A1 2.00702 -0.00003 0.00006 -0.00009 -0.00004 2.00699 A2 2.07892 -0.00015 -0.00056 -0.00049 -0.00105 2.07787 A3 2.19695 0.00018 0.00051 0.00057 0.00108 2.19803 A4 1.89814 0.00002 0.00015 -0.00002 0.00012 1.89827 A5 2.00403 -0.00009 -0.00106 -0.00043 -0.00149 2.00254 A6 1.86407 -0.00013 0.00076 -0.00048 0.00028 1.86434 A7 1.99567 0.00000 -0.00021 -0.00001 -0.00022 1.99545 A8 1.88943 0.00019 0.00018 0.00061 0.00079 1.89022 A9 1.80255 0.00002 0.00035 0.00039 0.00075 1.80330 A10 1.96162 -0.00006 -0.00025 -0.00019 -0.00044 1.96118 A11 2.13001 0.00002 0.00006 0.00007 0.00013 2.13013 A12 2.19156 0.00004 0.00019 0.00012 0.00031 2.19187 A13 1.96110 0.00002 -0.00003 -0.00003 -0.00006 1.96104 A14 2.18221 0.00000 0.00005 0.00010 0.00014 2.18235 A15 2.13981 -0.00003 -0.00001 -0.00006 -0.00007 2.13974 A16 1.92134 0.00003 -0.00044 0.00040 -0.00005 1.92129 A17 1.97293 -0.00002 -0.00012 -0.00010 -0.00023 1.97270 A18 1.81240 0.00018 0.00215 0.00053 0.00268 1.81507 A19 1.99133 -0.00010 -0.00054 -0.00052 -0.00106 1.99028 A20 1.83179 -0.00005 -0.00092 -0.00034 -0.00126 1.83053 A21 1.92013 -0.00002 0.00007 0.00013 0.00020 1.92033 A22 2.02706 -0.00005 -0.00057 -0.00003 -0.00059 2.02646 A23 2.18407 0.00014 0.00079 0.00033 0.00112 2.18519 A24 2.07203 -0.00009 -0.00023 -0.00030 -0.00053 2.07150 A25 2.15432 -0.00002 -0.00003 -0.00009 -0.00012 2.15420 A26 2.15735 0.00000 -0.00001 0.00000 -0.00001 2.15733 A27 1.97137 0.00003 0.00003 0.00011 0.00015 1.97152 A28 2.15656 0.00000 -0.00002 0.00002 0.00000 2.15655 A29 2.15369 -0.00001 0.00000 -0.00004 -0.00005 2.15364 A30 1.97288 0.00001 0.00003 0.00000 0.00004 1.97292 A31 2.03515 -0.00001 -0.00075 -0.00001 -0.00076 2.03439 A32 1.69234 -0.00009 0.00015 -0.00025 -0.00010 1.69225 A33 1.86555 0.00024 0.00102 0.00081 0.00183 1.86739 A34 1.94373 -0.00004 -0.00156 0.00040 -0.00117 1.94256 D1 -0.92727 -0.00004 -0.00009 -0.00028 -0.00037 -0.92764 D2 3.09492 0.00002 0.00094 0.00012 0.00106 3.09597 D3 1.10820 0.00012 0.00060 0.00017 0.00076 1.10897 D4 2.23851 -0.00005 -0.00024 0.00022 -0.00002 2.23849 D5 -0.02249 0.00001 0.00080 0.00061 0.00141 -0.02109 D6 -2.00921 0.00011 0.00045 0.00067 0.00112 -2.00809 D7 0.03608 0.00000 -0.00027 0.00017 -0.00011 0.03597 D8 -3.11270 -0.00003 -0.00049 0.00014 -0.00035 -3.11305 D9 -3.13159 0.00001 -0.00014 -0.00039 -0.00052 -3.13211 D10 0.00282 -0.00003 -0.00035 -0.00042 -0.00077 0.00206 D11 0.87760 0.00004 -0.00058 0.00060 0.00002 0.87762 D12 -2.26662 0.00002 -0.00109 -0.00033 -0.00142 -2.26804 D13 -3.13997 -0.00007 -0.00208 -0.00001 -0.00210 3.14111 D14 -0.00101 -0.00009 -0.00259 -0.00095 -0.00354 -0.00455 D15 -1.14156 0.00008 -0.00165 0.00086 -0.00079 -1.14235 D16 1.99741 0.00006 -0.00216 -0.00007 -0.00223 1.99517 D17 -1.04539 -0.00012 0.00217 -0.00014 0.00203 -1.04336 D18 0.99586 -0.00007 0.00283 -0.00011 0.00272 0.99858 D19 3.11799 0.00004 0.00286 0.00037 0.00323 3.12123 D20 0.00041 -0.00001 0.00143 -0.00080 0.00063 0.00104 D21 3.13036 0.00000 0.00187 0.00003 0.00190 3.13226 D22 -3.13845 0.00001 0.00197 0.00017 0.00214 -3.13631 D23 -0.00850 0.00002 0.00241 0.00100 0.00340 -0.00510 D24 -0.00745 -0.00001 0.00121 -0.00108 0.00013 -0.00731 D25 -3.13609 0.00002 0.00012 0.00151 0.00163 -3.13446 D26 3.13116 -0.00003 0.00063 -0.00214 -0.00151 3.12965 D27 0.00252 0.00000 -0.00047 0.00045 -0.00001 0.00250 D28 -0.87429 -0.00005 -0.00176 0.00059 -0.00117 -0.87546 D29 -3.12391 0.00007 -0.00056 0.00105 0.00049 -3.12342 D30 1.07882 0.00000 -0.00193 0.00062 -0.00131 1.07751 D31 2.27862 -0.00006 -0.00218 -0.00021 -0.00240 2.27622 D32 0.02899 0.00006 -0.00099 0.00025 -0.00074 0.02825 D33 -2.05146 -0.00001 -0.00235 -0.00018 -0.00254 -2.05399 D34 -0.01001 0.00002 -0.00012 0.00062 0.00050 -0.00951 D35 -3.13219 0.00000 0.00043 -0.00086 -0.00044 -3.13262 D36 3.11881 0.00003 0.00036 0.00152 0.00188 3.12069 D37 -0.00337 0.00001 0.00091 0.00004 0.00095 -0.00242 D38 0.88573 0.00003 0.00101 -0.00022 0.00079 0.88652 D39 -2.24917 0.00006 0.00120 -0.00019 0.00101 -2.24816 D40 3.12530 -0.00005 0.00002 -0.00045 -0.00043 3.12487 D41 -0.00960 -0.00002 0.00022 -0.00042 -0.00021 -0.00981 D42 -1.05477 -0.00018 -0.00082 -0.00082 -0.00164 -1.05641 D43 2.09352 -0.00014 -0.00062 -0.00080 -0.00142 2.09210 D44 -1.08445 0.00004 0.00266 0.00005 0.00272 -1.08173 D45 0.92055 0.00002 0.00131 0.00061 0.00192 0.92247 D46 0.93293 0.00013 0.00270 0.00057 0.00327 0.93620 D47 2.93793 0.00012 0.00135 0.00113 0.00247 2.94040 D48 3.08253 -0.00003 0.00154 -0.00019 0.00134 3.08387 D49 -1.19566 -0.00005 0.00019 0.00036 0.00055 -1.19511 D50 0.06695 0.00003 -0.00323 -0.00015 -0.00338 0.06357 D51 -1.87432 -0.00019 -0.00399 -0.00105 -0.00504 -1.87936 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.013518 0.001800 NO RMS Displacement 0.002181 0.001200 NO Predicted change in Energy=-2.277264D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.216461 -0.077549 2.357155 2 6 0 -10.646691 0.287578 2.694036 3 6 0 -11.564867 -0.272432 1.610170 4 6 0 -11.308539 -1.709254 1.339655 5 6 0 -10.202984 -2.268069 2.203218 6 6 0 -9.002042 -1.384077 2.134084 7 1 0 -8.467546 0.699725 2.338087 8 1 0 -10.810270 1.359943 2.921890 9 1 0 -9.990572 -3.332326 1.998076 10 1 0 -8.041279 -1.829128 1.906239 11 6 0 -11.971570 -2.452038 0.449873 12 1 0 -12.777105 -2.070895 -0.161444 13 6 0 -12.484092 0.479316 1.003753 14 1 0 -12.650219 1.522340 1.234475 15 1 0 -11.770865 -3.499023 0.277332 16 1 0 -13.149996 0.103703 0.238041 17 8 0 -10.963226 -0.369557 3.940626 18 16 0 -10.849833 -2.067190 3.956036 19 8 0 -12.167882 -2.685063 3.996718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514056 0.000000 3 C 2.472038 1.526900 0.000000 4 C 2.841576 2.501945 1.484365 0.000000 5 C 2.407343 2.639908 2.487770 1.510056 0.000000 6 C 1.342666 2.410985 2.842237 2.461053 1.492810 7 H 1.079534 2.246161 3.326913 3.856331 3.440601 8 H 2.219355 1.108441 2.225909 3.488797 3.748034 9 H 3.364782 3.744137 3.462922 2.192013 1.104466 10 H 2.156944 3.448078 3.863500 3.318188 2.225721 11 C 4.106890 3.781146 2.502475 1.335309 2.497190 12 H 4.795305 4.272566 2.800466 2.130908 3.500943 13 C 3.580392 2.503969 1.333357 2.506909 3.767001 14 H 3.951043 2.769310 2.130807 3.500623 4.614610 15 H 4.749434 4.630613 3.497111 2.132029 2.771739 16 H 4.471710 3.511731 2.129988 2.809151 4.262875 17 O 2.375676 1.444302 2.408823 2.946027 2.683450 18 S 3.030346 2.679337 3.038999 2.680295 1.879132 19 O 4.265933 3.584355 3.446741 2.958151 2.692834 6 7 8 9 10 6 C 0.000000 7 H 2.160911 0.000000 8 H 3.379345 2.503013 0.000000 9 H 2.188918 4.323500 4.852085 0.000000 10 H 1.083074 2.600633 4.343850 2.463287 0.000000 11 C 3.577038 5.077120 4.689422 2.663868 4.237476 12 H 4.471271 5.700552 5.014582 3.744263 5.173182 13 C 4.107865 4.238121 2.693777 4.662074 5.087433 14 H 4.750342 4.403340 2.501830 5.587897 5.738112 15 H 3.948025 5.726090 5.614800 2.481571 4.399057 16 H 4.797290 5.166311 3.775646 4.988585 5.711191 17 O 2.852909 3.152763 2.013054 3.673902 3.847967 18 S 2.683371 3.993604 3.579980 2.484452 3.485156 19 O 3.896731 5.282077 4.400049 3.025591 4.704421 11 12 13 14 15 11 C 0.000000 12 H 1.080678 0.000000 13 C 3.026929 2.819063 0.000000 14 H 4.107535 3.856946 1.081078 0.000000 15 H 1.079921 1.801275 4.106526 5.186856 0.000000 16 H 2.822299 2.242211 1.082048 1.804215 3.857872 17 O 4.187939 4.797049 3.414504 3.707893 4.885239 18 S 3.701294 4.546210 4.227466 4.851083 4.053555 19 O 3.559908 4.247194 4.367049 5.056171 3.828053 16 17 18 19 16 H 0.000000 17 O 4.326092 0.000000 18 S 4.881292 1.701485 0.000000 19 O 4.782197 2.610729 1.456254 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135016 1.911006 -0.863614 2 6 0 -0.455531 1.406235 0.527371 3 6 0 -1.374119 0.192240 0.409744 4 6 0 -0.853889 -0.819464 -0.543752 5 6 0 0.458070 -0.402656 -1.164480 6 6 0 0.351486 0.984736 -1.705096 7 1 0 -0.286565 2.955577 -1.090105 8 1 0 -0.813837 2.183492 1.231736 9 1 0 0.846233 -1.139515 -1.889885 10 1 0 0.658406 1.169464 -2.727213 11 6 0 -1.449014 -1.979864 -0.830713 12 1 0 -2.377942 -2.299806 -0.380607 13 6 0 -2.505575 0.090860 1.107863 14 1 0 -2.848618 0.844580 1.802815 15 1 0 -1.045277 -2.703474 -1.523256 16 1 0 -3.169030 -0.761701 1.046252 17 8 0 0.792285 0.975689 1.113539 18 16 0 1.628712 -0.261844 0.298704 19 8 0 1.552562 -1.520399 1.027344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3563389 1.1205665 0.9702017 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8460356901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Exo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000989 -0.000573 0.000057 Ang= 0.13 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) = -0.323578633998E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166816 -0.000004616 -0.000053083 2 6 -0.000258067 -0.000017377 -0.000022585 3 6 -0.000008298 0.000072574 0.000003746 4 6 -0.000011319 -0.000044451 -0.000038620 5 6 -0.000063102 0.000119539 -0.000052771 6 6 0.000047029 -0.000086110 0.000039411 7 1 -0.000039927 0.000019949 0.000036048 8 1 0.000015899 -0.000027120 -0.000011733 9 1 0.000047218 0.000027937 -0.000040496 10 1 -0.000012964 -0.000026140 0.000025657 11 6 0.000024554 0.000004095 -0.000003115 12 1 -0.000001123 0.000004897 0.000012397 13 6 -0.000012358 -0.000030237 0.000061721 14 1 0.000020836 -0.000008506 -0.000009816 15 1 -0.000014059 0.000009973 0.000018089 16 1 0.000034346 0.000000458 -0.000021779 17 8 0.000082990 0.000175516 -0.000027189 18 16 -0.000240847 -0.000288951 0.000028975 19 8 0.000222378 0.000098571 0.000055142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288951 RMS 0.000083915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241555 RMS 0.000041436 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -3.45D-06 DEPred=-2.28D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 3.7743D+00 4.2385D-02 Trust test= 1.51D+00 RLast= 1.41D-02 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00783 0.01274 0.01440 0.01961 0.01996 Eigenvalues --- 0.02208 0.02730 0.02818 0.02847 0.02899 Eigenvalues --- 0.02996 0.03175 0.04529 0.05605 0.05918 Eigenvalues --- 0.06563 0.07841 0.10744 0.11360 0.12123 Eigenvalues --- 0.12452 0.14724 0.15987 0.16001 0.16008 Eigenvalues --- 0.16015 0.16093 0.17135 0.17871 0.20604 Eigenvalues --- 0.25002 0.25388 0.28828 0.31418 0.33215 Eigenvalues --- 0.34745 0.34898 0.34960 0.35235 0.36007 Eigenvalues --- 0.36019 0.36067 0.36197 0.39089 0.40659 Eigenvalues --- 0.48526 0.49958 0.58802 0.65160 0.79376 Eigenvalues --- 0.83411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.85744133D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18885 -0.00322 -0.46338 0.28102 -0.00327 Iteration 1 RMS(Cart)= 0.00064598 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86115 0.00012 -0.00006 0.00041 0.00035 2.86150 R2 2.53727 0.00003 0.00002 -0.00001 0.00001 2.53728 R3 2.04002 -0.00001 -0.00003 -0.00004 -0.00007 2.03995 R4 2.88542 -0.00005 0.00004 -0.00016 -0.00012 2.88530 R5 2.09465 -0.00003 -0.00011 0.00002 -0.00009 2.09456 R6 2.72934 -0.00005 -0.00019 -0.00001 -0.00020 2.72913 R7 2.80504 0.00001 -0.00007 0.00004 -0.00003 2.80502 R8 2.51968 -0.00006 -0.00011 0.00005 -0.00006 2.51962 R9 2.85359 0.00000 -0.00001 -0.00010 -0.00011 2.85349 R10 2.52337 -0.00003 -0.00010 0.00007 -0.00002 2.52334 R11 2.82100 -0.00002 0.00000 0.00013 0.00012 2.82113 R12 2.08714 -0.00001 -0.00015 0.00008 -0.00008 2.08706 R13 3.55105 0.00006 -0.00005 0.00005 0.00001 3.55105 R14 2.04671 -0.00001 0.00001 -0.00004 -0.00003 2.04668 R15 2.04219 0.00000 -0.00005 0.00002 -0.00003 2.04216 R16 2.04076 -0.00002 -0.00008 0.00001 -0.00007 2.04069 R17 2.04294 -0.00001 -0.00005 0.00001 -0.00004 2.04290 R18 2.04477 -0.00001 -0.00003 0.00002 -0.00001 2.04476 R19 3.21534 0.00013 0.00084 -0.00004 0.00080 3.21614 R20 2.75192 -0.00024 -0.00013 -0.00019 -0.00031 2.75161 A1 2.00699 -0.00002 0.00000 -0.00011 -0.00011 2.00687 A2 2.07787 -0.00004 -0.00041 -0.00013 -0.00053 2.07734 A3 2.19803 0.00006 0.00041 0.00022 0.00063 2.19866 A4 1.89827 0.00002 0.00008 0.00009 0.00017 1.89843 A5 2.00254 -0.00001 -0.00055 0.00004 -0.00051 2.00203 A6 1.86434 -0.00006 0.00011 -0.00038 -0.00027 1.86408 A7 1.99545 0.00000 -0.00005 -0.00005 -0.00010 1.99535 A8 1.89022 0.00006 0.00032 0.00018 0.00050 1.89072 A9 1.80330 -0.00001 0.00016 0.00010 0.00026 1.80355 A10 1.96118 0.00000 -0.00013 0.00002 -0.00010 1.96107 A11 2.13013 0.00001 0.00004 0.00000 0.00004 2.13017 A12 2.19187 -0.00001 0.00009 -0.00002 0.00006 2.19193 A13 1.96104 0.00000 -0.00008 0.00001 -0.00007 1.96098 A14 2.18235 -0.00001 0.00006 -0.00005 0.00002 2.18237 A15 2.13974 0.00001 0.00001 0.00004 0.00005 2.13979 A16 1.92129 0.00004 0.00002 0.00033 0.00035 1.92164 A17 1.97270 0.00000 0.00000 -0.00007 -0.00007 1.97264 A18 1.81507 0.00004 0.00065 0.00008 0.00073 1.81580 A19 1.99028 -0.00005 -0.00053 -0.00017 -0.00070 1.98958 A20 1.83053 -0.00002 -0.00015 -0.00034 -0.00049 1.83004 A21 1.92033 0.00000 0.00012 0.00017 0.00029 1.92062 A22 2.02646 -0.00001 -0.00023 0.00003 -0.00020 2.02626 A23 2.18519 0.00004 0.00043 0.00005 0.00048 2.18568 A24 2.07150 -0.00002 -0.00020 -0.00008 -0.00028 2.07122 A25 2.15420 -0.00001 -0.00006 -0.00003 -0.00009 2.15411 A26 2.15733 0.00000 0.00002 0.00000 0.00002 2.15736 A27 1.97152 0.00001 0.00004 0.00002 0.00006 1.97158 A28 2.15655 0.00000 -0.00002 0.00001 -0.00001 2.15654 A29 2.15364 -0.00001 -0.00004 -0.00003 -0.00007 2.15357 A30 1.97292 0.00001 0.00006 0.00004 0.00010 1.97301 A31 2.03439 0.00002 -0.00031 0.00018 -0.00013 2.03426 A32 1.69225 -0.00006 -0.00015 -0.00013 -0.00027 1.69197 A33 1.86739 0.00010 0.00079 0.00009 0.00089 1.86827 A34 1.94256 -0.00001 -0.00082 0.00056 -0.00026 1.94230 D1 -0.92764 0.00000 -0.00017 -0.00009 -0.00025 -0.92789 D2 3.09597 0.00000 0.00028 -0.00013 0.00015 3.09613 D3 1.10897 0.00005 0.00031 -0.00003 0.00028 1.10925 D4 2.23849 0.00000 -0.00008 0.00043 0.00036 2.23885 D5 -0.02109 0.00000 0.00037 0.00039 0.00076 -0.02032 D6 -2.00809 0.00005 0.00040 0.00049 0.00089 -2.00720 D7 0.03597 0.00001 0.00006 0.00028 0.00033 0.03630 D8 -3.11305 -0.00001 -0.00011 0.00049 0.00037 -3.11267 D9 -3.13211 0.00001 -0.00005 -0.00029 -0.00034 -3.13246 D10 0.00206 -0.00001 -0.00022 -0.00008 -0.00030 0.00175 D11 0.87762 -0.00001 -0.00009 0.00014 0.00005 0.87767 D12 -2.26804 0.00000 -0.00027 0.00043 0.00016 -2.26788 D13 3.14111 -0.00002 -0.00081 0.00023 -0.00058 3.14053 D14 -0.00455 -0.00001 -0.00100 0.00052 -0.00048 -0.00502 D15 -1.14235 0.00002 -0.00043 0.00044 0.00001 -1.14235 D16 1.99517 0.00002 -0.00062 0.00074 0.00011 1.99529 D17 -1.04336 -0.00005 0.00017 -0.00019 -0.00002 -1.04337 D18 0.99858 -0.00003 0.00049 -0.00019 0.00030 0.99887 D19 3.12123 0.00000 0.00067 -0.00010 0.00056 3.12179 D20 0.00104 -0.00001 0.00034 -0.00033 0.00001 0.00105 D21 3.13226 -0.00001 0.00034 -0.00053 -0.00019 3.13207 D22 -3.13631 -0.00001 0.00054 -0.00064 -0.00010 -3.13641 D23 -0.00510 -0.00001 0.00054 -0.00084 -0.00030 -0.00540 D24 -0.00731 0.00001 0.00017 0.00020 0.00036 -0.00695 D25 -3.13446 -0.00004 -0.00011 -0.00094 -0.00105 -3.13552 D26 3.12965 0.00002 -0.00005 0.00053 0.00048 3.13014 D27 0.00250 -0.00003 -0.00032 -0.00061 -0.00093 0.00157 D28 -0.87546 -0.00001 -0.00048 0.00042 -0.00007 -0.87552 D29 -3.12342 0.00003 0.00022 0.00042 0.00064 -3.12278 D30 1.07751 0.00001 -0.00033 0.00020 -0.00012 1.07739 D31 2.27622 -0.00001 -0.00048 0.00061 0.00013 2.27635 D32 0.02825 0.00003 0.00022 0.00062 0.00083 0.02909 D33 -2.05399 0.00001 -0.00033 0.00040 0.00007 -2.05392 D34 -0.00951 -0.00001 0.00032 -0.00021 0.00011 -0.00940 D35 -3.13262 0.00002 0.00021 0.00054 0.00076 -3.13187 D36 3.12069 -0.00001 0.00032 -0.00043 -0.00011 3.12058 D37 -0.00242 0.00002 0.00021 0.00032 0.00054 -0.00189 D38 0.88652 -0.00002 0.00022 -0.00045 -0.00022 0.88629 D39 -2.24816 0.00000 0.00038 -0.00064 -0.00026 -2.24843 D40 3.12487 -0.00003 -0.00019 -0.00040 -0.00059 3.12428 D41 -0.00981 -0.00001 -0.00003 -0.00059 -0.00063 -0.01044 D42 -1.05641 -0.00007 -0.00045 -0.00051 -0.00096 -1.05737 D43 2.09210 -0.00006 -0.00030 -0.00070 -0.00100 2.09110 D44 -1.08173 0.00001 0.00041 0.00002 0.00043 -1.08130 D45 0.92247 0.00000 -0.00031 0.00060 0.00029 0.92276 D46 0.93620 0.00006 0.00064 0.00028 0.00092 0.93712 D47 2.94040 0.00006 -0.00009 0.00086 0.00077 2.94118 D48 3.08387 -0.00001 -0.00002 -0.00003 -0.00005 3.08382 D49 -1.19511 -0.00001 -0.00075 0.00055 -0.00020 -1.19531 D50 0.06357 0.00003 -0.00049 0.00005 -0.00045 0.06312 D51 -1.87936 -0.00006 -0.00108 -0.00015 -0.00123 -1.88059 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.004028 0.001800 NO RMS Displacement 0.000646 0.001200 YES Predicted change in Energy=-5.481598D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.216549 -0.077596 2.357215 2 6 0 -10.647052 0.287357 2.693960 3 6 0 -11.565140 -0.272415 1.609990 4 6 0 -11.308713 -1.709179 1.339335 5 6 0 -10.203233 -2.267922 2.202943 6 6 0 -9.002036 -1.384132 2.134245 7 1 0 -8.468076 0.700071 2.338900 8 1 0 -10.810302 1.359789 2.921508 9 1 0 -9.990316 -3.331930 1.997257 10 1 0 -8.041411 -1.829655 1.906820 11 6 0 -11.971752 -2.451962 0.449578 12 1 0 -12.777302 -2.070746 -0.161649 13 6 0 -12.484234 0.479430 1.003563 14 1 0 -12.650083 1.522505 1.234141 15 1 0 -11.771438 -3.499045 0.277410 16 1 0 -13.149415 0.104103 0.237092 17 8 0 -10.963119 -0.369569 3.940656 18 16 0 -10.849046 -2.067581 3.956208 19 8 0 -12.166822 -2.685518 3.998849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514241 0.000000 3 C 2.472282 1.526834 0.000000 4 C 2.841706 2.501791 1.484352 0.000000 5 C 2.407255 2.639607 2.487657 1.510000 0.000000 6 C 1.342672 2.411064 2.842580 2.461360 1.492876 7 H 1.079496 2.245960 3.326987 3.856531 3.440674 8 H 2.219133 1.108395 2.225747 3.488588 3.747687 9 H 3.364369 3.743786 3.462757 2.191884 1.104425 10 H 2.157200 3.448288 3.863906 3.318405 2.225587 11 C 4.107047 3.780998 2.502462 1.335296 2.497162 12 H 4.795445 4.272367 2.800364 2.130831 3.500858 13 C 3.580561 2.503912 1.333326 2.506910 3.766885 14 H 3.951048 2.769260 2.130751 3.500589 4.614433 15 H 4.749670 4.630421 3.497067 2.132000 2.771752 16 H 4.471618 3.511638 2.129916 2.809113 4.262753 17 O 2.375509 1.444195 2.409122 2.946329 2.683434 18 S 3.030160 2.679515 3.039762 2.681001 1.879135 19 O 4.266185 3.584748 3.448440 2.960170 2.693575 6 7 8 9 10 6 C 0.000000 7 H 2.161226 0.000000 8 H 3.379158 2.502135 0.000000 9 H 2.188466 4.323305 4.851685 0.000000 10 H 1.083057 2.601586 4.343834 2.462364 0.000000 11 C 3.577370 5.077459 4.689227 2.663784 4.237735 12 H 4.471600 5.700842 5.014332 3.744163 5.173524 13 C 4.108163 4.238081 2.693622 4.661923 5.087870 14 H 4.750471 4.402962 2.501695 5.587688 5.738408 15 H 3.948453 5.726650 5.614562 2.481571 4.399425 16 H 4.797372 5.166014 3.775485 4.988428 5.711314 17 O 2.852771 3.151982 2.013131 3.674062 3.847689 18 S 2.682927 3.993069 3.580359 2.484650 3.484166 19 O 3.896950 5.281890 4.400605 3.026781 4.704051 11 12 13 14 15 11 C 0.000000 12 H 1.080664 0.000000 13 C 3.026977 2.819043 0.000000 14 H 4.107561 3.856925 1.081055 0.000000 15 H 1.079885 1.801270 4.106536 5.186841 0.000000 16 H 2.822323 2.242194 1.082041 1.804246 3.857865 17 O 4.188236 4.797308 3.414836 3.708236 4.885322 18 S 3.701982 4.546969 4.228382 4.852020 4.053819 19 O 3.562292 4.249750 4.369140 5.058123 3.829787 16 17 18 19 16 H 0.000000 17 O 4.326735 0.000000 18 S 4.882595 1.701910 0.000000 19 O 4.785216 2.610729 1.456089 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135271 1.910582 -0.864126 2 6 0 -0.455808 1.405966 0.527112 3 6 0 -1.374544 0.192122 0.409952 4 6 0 -0.854457 -0.819832 -0.543337 5 6 0 0.457437 -0.403190 -1.164177 6 6 0 0.351322 0.984099 -1.705330 7 1 0 -0.286548 2.955267 -1.090093 8 1 0 -0.814280 2.183648 1.230852 9 1 0 0.845159 -1.139917 -1.889890 10 1 0 0.658706 1.168117 -2.727419 11 6 0 -1.449554 -1.980346 -0.829836 12 1 0 -2.378411 -2.300086 -0.379474 13 6 0 -2.505972 0.091111 1.108111 14 1 0 -2.849053 0.845243 1.802560 15 1 0 -1.045599 -2.704421 -1.521708 16 1 0 -3.169956 -0.760995 1.046039 17 8 0 0.792184 0.976122 1.113158 18 16 0 1.629094 -0.261532 0.298116 19 8 0 1.554760 -1.519299 1.027975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3565790 1.1200672 0.9698859 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8315208718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Exo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000186 -0.000104 -0.000078 Ang= 0.03 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) = -0.323585432183E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103127 -0.000031207 -0.000029449 2 6 -0.000141951 -0.000010947 -0.000017429 3 6 0.000026317 0.000023882 0.000039516 4 6 -0.000009291 -0.000030605 0.000019771 5 6 -0.000019834 0.000072018 -0.000034011 6 6 0.000000541 -0.000010614 0.000020435 7 1 -0.000001859 -0.000007483 0.000007932 8 1 -0.000014514 -0.000005040 0.000016779 9 1 0.000010559 -0.000021044 -0.000024596 10 1 -0.000000866 0.000009552 0.000022656 11 6 -0.000012575 -0.000000866 0.000026731 12 1 -0.000002360 0.000004636 -0.000005043 13 6 0.000031098 0.000001548 -0.000027211 14 1 -0.000006840 -0.000003911 0.000011848 15 1 0.000004259 -0.000000761 -0.000004859 16 1 -0.000000730 -0.000004757 0.000002208 17 8 0.000041308 0.000076124 -0.000031028 18 16 -0.000138610 -0.000113621 -0.000003522 19 8 0.000132223 0.000053096 0.000009272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141951 RMS 0.000044100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141925 RMS 0.000020761 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 DE= -6.80D-07 DEPred=-5.48D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 4.37D-03 DXMaxT set to 2.24D+00 ITU= 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00769 0.01204 0.01422 0.01966 0.02038 Eigenvalues --- 0.02078 0.02710 0.02802 0.02838 0.02898 Eigenvalues --- 0.03081 0.03450 0.04667 0.05669 0.05979 Eigenvalues --- 0.06501 0.07863 0.09350 0.10834 0.12046 Eigenvalues --- 0.12361 0.15041 0.15983 0.15995 0.16002 Eigenvalues --- 0.16013 0.16092 0.17145 0.17922 0.20365 Eigenvalues --- 0.25006 0.25391 0.29235 0.31288 0.33216 Eigenvalues --- 0.34808 0.34896 0.34967 0.35404 0.35998 Eigenvalues --- 0.36010 0.36071 0.36202 0.38932 0.40404 Eigenvalues --- 0.47628 0.50008 0.58981 0.65924 0.75511 Eigenvalues --- 0.83650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-9.09341519D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45144 -0.38498 -0.24902 0.30292 -0.12036 Iteration 1 RMS(Cart)= 0.00064143 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86150 0.00009 0.00023 0.00008 0.00031 2.86181 R2 2.53728 -0.00002 0.00000 -0.00002 -0.00002 2.53726 R3 2.03995 -0.00001 -0.00004 -0.00002 -0.00005 2.03990 R4 2.88530 -0.00005 -0.00008 -0.00013 -0.00021 2.88509 R5 2.09456 0.00000 -0.00002 0.00000 -0.00002 2.09454 R6 2.72913 -0.00005 -0.00002 -0.00013 -0.00015 2.72898 R7 2.80502 0.00001 0.00002 -0.00005 -0.00003 2.80499 R8 2.51962 -0.00001 0.00005 -0.00008 -0.00003 2.51959 R9 2.85349 -0.00002 -0.00005 -0.00006 -0.00012 2.85337 R10 2.52334 -0.00001 -0.00003 0.00002 -0.00001 2.52333 R11 2.82113 0.00000 0.00005 -0.00001 0.00003 2.82116 R12 2.08706 0.00003 -0.00002 0.00008 0.00007 2.08713 R13 3.55105 0.00000 -0.00014 0.00018 0.00004 3.55109 R14 2.04668 -0.00001 -0.00002 -0.00001 -0.00003 2.04665 R15 2.04216 0.00001 0.00000 0.00002 0.00002 2.04217 R16 2.04069 0.00000 -0.00003 0.00001 -0.00001 2.04067 R17 2.04290 0.00000 -0.00001 -0.00001 -0.00001 2.04288 R18 2.04476 0.00000 0.00001 -0.00001 0.00000 2.04476 R19 3.21614 0.00004 0.00017 0.00015 0.00032 3.21646 R20 2.75161 -0.00014 -0.00021 -0.00009 -0.00031 2.75131 A1 2.00687 -0.00001 -0.00010 -0.00001 -0.00012 2.00676 A2 2.07734 0.00001 -0.00021 0.00007 -0.00014 2.07720 A3 2.19866 0.00000 0.00030 -0.00006 0.00024 2.19890 A4 1.89843 0.00000 0.00000 0.00004 0.00004 1.89847 A5 2.00203 0.00001 -0.00013 0.00007 -0.00005 2.00197 A6 1.86408 -0.00002 -0.00028 -0.00003 -0.00031 1.86377 A7 1.99535 0.00000 0.00000 0.00001 0.00001 1.99535 A8 1.89072 0.00001 0.00029 0.00005 0.00034 1.89106 A9 1.80355 -0.00001 0.00013 -0.00015 -0.00002 1.80353 A10 1.96107 0.00001 -0.00003 0.00006 0.00002 1.96110 A11 2.13017 0.00000 0.00002 0.00001 0.00003 2.13020 A12 2.19193 -0.00001 0.00002 -0.00007 -0.00005 2.19188 A13 1.96098 0.00000 -0.00002 0.00000 -0.00002 1.96096 A14 2.18237 -0.00001 0.00000 -0.00003 -0.00003 2.18233 A15 2.13979 0.00001 0.00002 0.00004 0.00005 2.13984 A16 1.92164 0.00003 0.00024 0.00023 0.00047 1.92211 A17 1.97264 0.00000 0.00000 -0.00008 -0.00008 1.97256 A18 1.81580 0.00000 -0.00002 -0.00004 -0.00007 1.81573 A19 1.98958 -0.00001 -0.00029 0.00000 -0.00029 1.98929 A20 1.83004 -0.00001 0.00000 -0.00027 -0.00027 1.82977 A21 1.92062 0.00000 0.00010 0.00015 0.00025 1.92087 A22 2.02626 0.00000 -0.00001 0.00002 0.00000 2.02627 A23 2.18568 -0.00001 0.00015 -0.00009 0.00006 2.18574 A24 2.07122 0.00001 -0.00014 0.00008 -0.00006 2.07116 A25 2.15411 0.00000 -0.00005 0.00000 -0.00004 2.15407 A26 2.15736 0.00000 0.00001 0.00001 0.00002 2.15738 A27 1.97158 0.00000 0.00003 -0.00001 0.00002 1.97161 A28 2.15654 0.00000 0.00000 -0.00002 -0.00002 2.15652 A29 2.15357 0.00000 -0.00003 -0.00001 -0.00005 2.15352 A30 1.97301 0.00001 0.00003 0.00003 0.00006 1.97307 A31 2.03426 0.00000 0.00009 -0.00005 0.00004 2.03430 A32 1.69197 -0.00001 -0.00017 0.00001 -0.00016 1.69181 A33 1.86827 0.00002 0.00027 0.00002 0.00029 1.86857 A34 1.94230 0.00000 0.00017 -0.00015 0.00002 1.94232 D1 -0.92789 0.00001 -0.00021 0.00012 -0.00009 -0.92797 D2 3.09613 0.00000 -0.00011 0.00002 -0.00009 3.09604 D3 1.10925 0.00002 -0.00002 0.00019 0.00017 1.10942 D4 2.23885 0.00001 0.00015 0.00019 0.00034 2.23919 D5 -0.02032 0.00000 0.00026 0.00008 0.00034 -0.01999 D6 -2.00720 0.00002 0.00034 0.00025 0.00059 -2.00661 D7 0.03630 0.00000 0.00023 -0.00007 0.00016 0.03646 D8 -3.11267 0.00000 0.00028 0.00018 0.00046 -3.11221 D9 -3.13246 0.00001 -0.00017 -0.00013 -0.00030 -3.13276 D10 0.00175 0.00000 -0.00012 0.00012 0.00000 0.00175 D11 0.87767 -0.00001 0.00030 0.00021 0.00051 0.87818 D12 -2.26788 -0.00001 0.00032 0.00029 0.00061 -2.26727 D13 3.14053 0.00001 0.00013 0.00035 0.00048 3.14101 D14 -0.00502 0.00001 0.00014 0.00043 0.00057 -0.00445 D15 -1.14235 0.00001 0.00047 0.00020 0.00067 -1.14167 D16 1.99529 0.00001 0.00049 0.00028 0.00077 1.99605 D17 -1.04337 -0.00001 -0.00048 0.00023 -0.00024 -1.04362 D18 0.99887 -0.00001 -0.00047 0.00029 -0.00019 0.99869 D19 3.12179 -0.00001 -0.00027 0.00024 -0.00003 3.12176 D20 0.00105 -0.00001 -0.00038 -0.00050 -0.00087 0.00018 D21 3.13207 -0.00001 -0.00052 -0.00051 -0.00103 3.13103 D22 -3.13641 -0.00001 -0.00039 -0.00058 -0.00097 -3.13738 D23 -0.00540 -0.00001 -0.00054 -0.00059 -0.00113 -0.00653 D24 -0.00695 -0.00001 -0.00014 -0.00040 -0.00054 -0.00749 D25 -3.13552 0.00000 -0.00030 0.00019 -0.00011 -3.13562 D26 3.13014 -0.00001 -0.00012 -0.00032 -0.00043 3.12970 D27 0.00157 0.00000 -0.00028 0.00028 0.00000 0.00157 D28 -0.87552 0.00001 0.00031 0.00049 0.00080 -0.87473 D29 -3.12278 0.00001 0.00050 0.00036 0.00086 -3.12192 D30 1.07739 0.00001 0.00040 0.00025 0.00065 1.07804 D31 2.27635 0.00001 0.00046 0.00050 0.00096 2.27731 D32 0.02909 0.00001 0.00065 0.00037 0.00102 0.03011 D33 -2.05392 0.00000 0.00054 0.00027 0.00081 -2.05312 D34 -0.00940 0.00000 0.00011 0.00014 0.00025 -0.00916 D35 -3.13187 -0.00001 0.00024 -0.00029 -0.00005 -3.13192 D36 3.12058 0.00001 -0.00005 0.00012 0.00007 3.12064 D37 -0.00189 0.00000 0.00008 -0.00031 -0.00023 -0.00212 D38 0.88629 -0.00002 -0.00026 -0.00019 -0.00046 0.88583 D39 -2.24843 -0.00001 -0.00032 -0.00042 -0.00074 -2.24917 D40 3.12428 -0.00001 -0.00030 -0.00010 -0.00040 3.12388 D41 -0.01044 -0.00001 -0.00036 -0.00033 -0.00069 -0.01112 D42 -1.05737 -0.00002 -0.00034 -0.00011 -0.00045 -1.05782 D43 2.09110 -0.00002 -0.00039 -0.00033 -0.00073 2.09037 D44 -1.08130 0.00000 -0.00033 0.00023 -0.00010 -1.08140 D45 0.92276 0.00000 -0.00014 0.00007 -0.00006 0.92269 D46 0.93712 0.00002 -0.00008 0.00036 0.00028 0.93741 D47 2.94118 0.00002 0.00012 0.00020 0.00032 2.94150 D48 3.08382 0.00000 -0.00037 0.00027 -0.00009 3.08373 D49 -1.19531 0.00000 -0.00017 0.00012 -0.00006 -1.19537 D50 0.06312 0.00001 0.00045 -0.00040 0.00005 0.06317 D51 -1.88059 -0.00001 0.00018 -0.00039 -0.00020 -1.88079 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001947 0.001800 NO RMS Displacement 0.000641 0.001200 YES Predicted change in Energy=-1.461917D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.216549 -0.077417 2.357419 2 6 0 -10.647341 0.287260 2.693972 3 6 0 -11.565083 -0.272355 1.609785 4 6 0 -11.308898 -1.709181 1.339315 5 6 0 -10.203088 -2.267773 2.202490 6 6 0 -9.001901 -1.383900 2.134329 7 1 0 -8.468264 0.700408 2.339787 8 1 0 -10.810759 1.359613 2.921716 9 1 0 -9.989798 -3.331640 1.996271 10 1 0 -8.041176 -1.829432 1.907423 11 6 0 -11.972559 -2.452110 0.450152 12 1 0 -12.778332 -2.070872 -0.160782 13 6 0 -12.483717 0.479630 1.002870 14 1 0 -12.649697 1.522650 1.233569 15 1 0 -11.772418 -3.499228 0.278036 16 1 0 -13.148595 0.104341 0.236119 17 8 0 -10.963025 -0.369854 3.940572 18 16 0 -10.848667 -2.068016 3.955930 19 8 0 -12.166171 -2.686120 3.999047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514405 0.000000 3 C 2.472362 1.526723 0.000000 4 C 2.842027 2.501706 1.484336 0.000000 5 C 2.407265 2.639529 2.487574 1.509939 0.000000 6 C 1.342662 2.411110 2.842637 2.461726 1.492893 7 H 1.079469 2.246000 3.327080 3.856977 3.440722 8 H 2.219231 1.108383 2.225643 3.488500 3.747596 9 H 3.364270 3.743740 3.462675 2.191801 1.104460 10 H 2.157210 3.448353 3.864065 3.318918 2.225550 11 C 4.107606 3.780884 2.502422 1.335290 2.497138 12 H 4.795988 4.272181 2.800275 2.130809 3.500815 13 C 3.580432 2.503820 1.333310 2.506848 3.766774 14 H 3.950919 2.769187 2.130721 3.500523 4.614328 15 H 4.750273 4.630339 3.497034 2.132001 2.771786 16 H 4.471458 3.511520 2.129875 2.808983 4.262576 17 O 2.375305 1.444114 2.409263 2.946178 2.683381 18 S 3.030105 2.679626 3.040074 2.680905 1.879156 19 O 4.266209 3.584836 3.449078 2.960321 2.693756 6 7 8 9 10 6 C 0.000000 7 H 2.161324 0.000000 8 H 3.379173 2.502094 0.000000 9 H 2.188308 4.323249 4.851626 0.000000 10 H 1.083041 2.601813 4.343890 2.462042 0.000000 11 C 3.578035 5.078304 4.689098 2.663719 4.238767 12 H 4.472236 5.701713 5.014116 3.744107 5.174593 13 C 4.108040 4.237919 2.693535 4.661787 5.087844 14 H 4.750350 4.402748 2.501623 5.587568 5.738380 15 H 3.949202 5.727581 5.614460 2.481562 4.400600 16 H 4.797201 5.165870 3.775396 4.988196 5.711258 17 O 2.852510 3.151477 2.013034 3.674188 3.847242 18 S 2.682684 3.992795 3.580458 2.484887 3.483577 19 O 3.896864 5.281688 4.400651 3.027277 4.703656 11 12 13 14 15 11 C 0.000000 12 H 1.080672 0.000000 13 C 3.026859 2.818855 0.000000 14 H 4.107429 3.856703 1.081047 0.000000 15 H 1.079878 1.801285 4.106415 5.186706 0.000000 16 H 2.822111 2.241913 1.082040 1.804274 3.857633 17 O 4.187838 4.796864 3.415293 3.708679 4.884902 18 S 3.701505 4.546529 4.229002 4.852612 4.053219 19 O 3.561867 4.249405 4.370341 5.059191 3.829113 16 17 18 19 16 H 0.000000 17 O 4.327187 0.000000 18 S 4.883216 1.702078 0.000000 19 O 4.786591 2.610760 1.455928 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135582 1.910812 -0.863712 2 6 0 -0.456483 1.405580 0.527397 3 6 0 -1.374936 0.191723 0.409593 4 6 0 -0.854126 -0.820155 -0.543356 5 6 0 0.457484 -0.402824 -1.164184 6 6 0 0.351479 0.984635 -1.704968 7 1 0 -0.286696 2.955616 -1.089104 8 1 0 -0.815268 2.182982 1.231267 9 1 0 0.845265 -1.139162 -1.890314 10 1 0 0.659571 1.168980 -2.726767 11 6 0 -1.448383 -1.981206 -0.829399 12 1 0 -2.377102 -2.301331 -0.379006 13 6 0 -2.506870 0.090580 1.106883 14 1 0 -2.850316 0.844463 1.801410 15 1 0 -1.043979 -2.705226 -1.521056 16 1 0 -3.170715 -0.761589 1.044212 17 8 0 0.791600 0.976175 1.113372 18 16 0 1.629150 -0.261142 0.298126 19 8 0 1.555568 -1.518841 1.027856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3567261 1.1200847 0.9697021 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8304276546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Exo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 0.000097 -0.000170 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) = -0.323587576930E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024841 -0.000016025 -0.000011847 2 6 -0.000015663 -0.000001273 -0.000006841 3 6 0.000014509 -0.000001248 0.000030612 4 6 0.000013941 -0.000013321 0.000011285 5 6 0.000006285 0.000022323 -0.000015146 6 6 -0.000021015 0.000009632 0.000009926 7 1 0.000008397 -0.000011247 -0.000005530 8 1 -0.000012290 0.000006510 0.000014510 9 1 -0.000005520 -0.000015778 -0.000007308 10 1 0.000005330 0.000012605 0.000009683 11 6 -0.000005423 0.000000138 0.000000556 12 1 -0.000007058 -0.000001659 0.000001318 13 6 -0.000009003 0.000006605 -0.000015793 14 1 0.000000593 0.000004895 -0.000002267 15 1 0.000000126 -0.000005070 -0.000000998 16 1 0.000000725 0.000002144 -0.000004683 17 8 -0.000000490 0.000015781 -0.000004838 18 16 -0.000014921 -0.000015431 -0.000003810 19 8 0.000016635 0.000000418 0.000001170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030612 RMS 0.000011215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024881 RMS 0.000007172 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 DE= -2.14D-07 DEPred=-1.46D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 4.00D-03 DXMaxT set to 2.24D+00 ITU= 0 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00630 0.00968 0.01444 0.01956 0.02024 Eigenvalues --- 0.02090 0.02683 0.02823 0.02871 0.02902 Eigenvalues --- 0.03118 0.03603 0.04661 0.05652 0.05920 Eigenvalues --- 0.06665 0.07718 0.09852 0.10877 0.12253 Eigenvalues --- 0.12352 0.15481 0.15958 0.15990 0.16004 Eigenvalues --- 0.16024 0.16094 0.17053 0.17922 0.20767 Eigenvalues --- 0.25006 0.25350 0.28487 0.31258 0.33202 Eigenvalues --- 0.34815 0.34918 0.34974 0.35457 0.35968 Eigenvalues --- 0.36009 0.36083 0.36207 0.37030 0.40146 Eigenvalues --- 0.47230 0.50201 0.59559 0.66078 0.74250 Eigenvalues --- 0.83382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.60135260D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39339 -0.31539 -0.16906 0.10625 -0.01519 Iteration 1 RMS(Cart)= 0.00070758 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86181 0.00002 0.00013 0.00001 0.00014 2.86195 R2 2.53726 -0.00002 -0.00003 0.00000 -0.00003 2.53724 R3 2.03990 0.00000 -0.00002 0.00000 -0.00002 2.03988 R4 2.88509 -0.00001 -0.00011 0.00001 -0.00010 2.88499 R5 2.09454 0.00001 0.00000 0.00003 0.00002 2.09456 R6 2.72898 -0.00001 -0.00007 0.00007 0.00000 2.72898 R7 2.80499 0.00001 -0.00002 0.00006 0.00004 2.80503 R8 2.51959 0.00002 -0.00003 0.00008 0.00005 2.51964 R9 2.85337 -0.00001 -0.00004 -0.00004 -0.00008 2.85329 R10 2.52333 0.00001 0.00001 -0.00001 0.00000 2.52333 R11 2.82116 0.00000 0.00000 -0.00002 -0.00002 2.82114 R12 2.08713 0.00002 0.00005 0.00001 0.00006 2.08719 R13 3.55109 0.00000 0.00008 -0.00008 0.00000 3.55109 R14 2.04665 0.00000 -0.00002 0.00001 -0.00001 2.04664 R15 2.04217 0.00000 0.00002 0.00000 0.00001 2.04219 R16 2.04067 0.00001 0.00001 0.00000 0.00001 2.04068 R17 2.04288 0.00000 0.00000 0.00001 0.00001 2.04289 R18 2.04476 0.00000 0.00000 0.00001 0.00001 2.04477 R19 3.21646 0.00001 0.00004 0.00002 0.00006 3.21652 R20 2.75131 -0.00002 -0.00013 -0.00001 -0.00013 2.75117 A1 2.00676 0.00000 -0.00004 -0.00002 -0.00006 2.00670 A2 2.07720 0.00002 0.00000 0.00006 0.00006 2.07726 A3 2.19890 -0.00001 0.00004 -0.00004 0.00000 2.19890 A4 1.89847 0.00000 0.00003 -0.00009 -0.00007 1.89841 A5 2.00197 0.00001 0.00006 0.00002 0.00008 2.00205 A6 1.86377 0.00000 -0.00015 0.00001 -0.00013 1.86363 A7 1.99535 0.00000 0.00001 0.00004 0.00004 1.99540 A8 1.89106 0.00000 0.00009 0.00006 0.00015 1.89121 A9 1.80353 -0.00001 -0.00005 -0.00002 -0.00008 1.80345 A10 1.96110 0.00000 0.00004 -0.00003 0.00001 1.96111 A11 2.13020 0.00000 0.00000 0.00003 0.00003 2.13023 A12 2.19188 -0.00001 -0.00004 0.00000 -0.00004 2.19184 A13 1.96096 0.00000 -0.00001 0.00002 0.00001 1.96097 A14 2.18233 0.00000 -0.00002 0.00000 -0.00003 2.18231 A15 2.13984 0.00000 0.00003 -0.00002 0.00001 2.13986 A16 1.92211 0.00000 0.00020 0.00006 0.00026 1.92237 A17 1.97256 0.00000 -0.00003 -0.00004 -0.00007 1.97249 A18 1.81573 0.00000 -0.00014 0.00001 -0.00014 1.81559 A19 1.98929 0.00001 -0.00006 0.00006 0.00000 1.98929 A20 1.82977 0.00000 -0.00008 -0.00005 -0.00013 1.82964 A21 1.92087 0.00000 0.00010 -0.00005 0.00005 1.92092 A22 2.02627 0.00001 0.00003 0.00003 0.00006 2.02633 A23 2.18574 -0.00002 -0.00004 -0.00007 -0.00011 2.18563 A24 2.07116 0.00001 0.00000 0.00004 0.00005 2.07121 A25 2.15407 0.00000 -0.00001 0.00001 0.00000 2.15406 A26 2.15738 0.00000 0.00001 -0.00001 0.00000 2.15738 A27 1.97161 0.00000 0.00000 0.00000 0.00000 1.97160 A28 2.15652 0.00000 -0.00001 0.00001 0.00000 2.15652 A29 2.15352 0.00000 -0.00002 0.00002 0.00000 2.15352 A30 1.97307 0.00000 0.00003 -0.00002 0.00000 1.97307 A31 2.03430 0.00000 0.00006 0.00003 0.00008 2.03438 A32 1.69181 0.00000 -0.00006 -0.00001 -0.00007 1.69174 A33 1.86857 0.00000 0.00003 0.00004 0.00006 1.86863 A34 1.94232 0.00000 0.00008 0.00008 0.00016 1.94248 D1 -0.92797 0.00000 0.00000 -0.00007 -0.00007 -0.92805 D2 3.09604 0.00000 -0.00009 -0.00006 -0.00014 3.09590 D3 1.10942 0.00000 0.00004 -0.00005 -0.00001 1.10941 D4 2.23919 0.00000 0.00017 -0.00008 0.00009 2.23928 D5 -0.01999 0.00000 0.00008 -0.00006 0.00002 -0.01996 D6 -2.00661 0.00000 0.00021 -0.00005 0.00016 -2.00645 D7 0.03646 0.00000 0.00008 -0.00003 0.00005 0.03652 D8 -3.11221 0.00000 0.00023 0.00007 0.00029 -3.11191 D9 -3.13276 0.00000 -0.00010 -0.00002 -0.00012 -3.13289 D10 0.00175 0.00000 0.00004 0.00008 0.00012 0.00187 D11 0.87818 0.00000 0.00017 0.00033 0.00050 0.87869 D12 -2.26727 0.00000 0.00033 0.00050 0.00083 -2.26645 D13 3.14101 0.00001 0.00028 0.00031 0.00059 -3.14158 D14 -0.00445 0.00001 0.00044 0.00047 0.00092 -0.00353 D15 -1.14167 0.00000 0.00028 0.00034 0.00061 -1.14106 D16 1.99605 0.00000 0.00044 0.00050 0.00094 1.99700 D17 -1.04362 0.00001 -0.00018 0.00019 0.00001 -1.04361 D18 0.99869 0.00000 -0.00018 0.00012 -0.00006 0.99863 D19 3.12176 0.00000 -0.00015 0.00017 0.00002 3.12178 D20 0.00018 -0.00001 -0.00035 -0.00044 -0.00079 -0.00061 D21 3.13103 -0.00001 -0.00051 -0.00052 -0.00103 3.13000 D22 -3.13738 -0.00001 -0.00052 -0.00061 -0.00113 -3.13851 D23 -0.00653 -0.00001 -0.00068 -0.00070 -0.00137 -0.00790 D24 -0.00749 0.00000 -0.00016 -0.00004 -0.00020 -0.00769 D25 -3.13562 -0.00001 -0.00026 -0.00014 -0.00040 -3.13602 D26 3.12970 0.00000 0.00002 0.00015 0.00017 3.12988 D27 0.00157 0.00000 -0.00007 0.00004 -0.00003 0.00154 D28 -0.87473 0.00001 0.00037 0.00032 0.00069 -0.87403 D29 -3.12192 0.00000 0.00031 0.00022 0.00053 -3.12139 D30 1.07804 0.00000 0.00029 0.00030 0.00059 1.07863 D31 2.27731 0.00001 0.00052 0.00040 0.00093 2.27823 D32 0.03011 0.00000 0.00046 0.00030 0.00076 0.03087 D33 -2.05312 0.00000 0.00044 0.00038 0.00082 -2.05229 D34 -0.00916 -0.00001 0.00004 -0.00010 -0.00006 -0.00922 D35 -3.13192 0.00000 0.00007 0.00005 0.00012 -3.13180 D36 3.12064 -0.00001 -0.00013 -0.00019 -0.00032 3.12032 D37 -0.00212 0.00000 -0.00010 -0.00004 -0.00014 -0.00226 D38 0.88583 0.00000 -0.00024 -0.00005 -0.00029 0.88555 D39 -2.24917 0.00000 -0.00038 -0.00014 -0.00051 -2.24968 D40 3.12388 0.00000 -0.00016 0.00000 -0.00016 3.12372 D41 -0.01112 0.00000 -0.00029 -0.00009 -0.00038 -0.01150 D42 -1.05782 0.00000 -0.00012 -0.00006 -0.00018 -1.05799 D43 2.09037 0.00000 -0.00026 -0.00015 -0.00040 2.08996 D44 -1.08140 0.00000 -0.00014 0.00010 -0.00004 -1.08144 D45 0.92269 0.00000 -0.00007 0.00019 0.00012 0.92281 D46 0.93741 0.00000 -0.00001 0.00015 0.00014 0.93754 D47 2.94150 0.00000 0.00006 0.00024 0.00030 2.94180 D48 3.08373 0.00000 -0.00008 0.00017 0.00009 3.08381 D49 -1.19537 0.00001 -0.00001 0.00026 0.00025 -1.19512 D50 0.06317 0.00000 0.00015 -0.00022 -0.00007 0.06311 D51 -1.88079 0.00000 0.00013 -0.00028 -0.00015 -1.88095 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002222 0.001800 NO RMS Displacement 0.000708 0.001200 YES Predicted change in Energy=-5.088119D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.216664 -0.077177 2.357618 2 6 0 -10.647615 0.287198 2.694156 3 6 0 -11.565056 -0.272289 1.609720 4 6 0 -11.309023 -1.709186 1.339370 5 6 0 -10.202885 -2.267665 2.202123 6 6 0 -9.001848 -1.383579 2.134297 7 1 0 -8.468450 0.700705 2.340334 8 1 0 -10.811303 1.359445 2.922258 9 1 0 -9.989407 -3.331458 1.995551 10 1 0 -8.040968 -1.828884 1.907633 11 6 0 -11.973284 -2.452283 0.450795 12 1 0 -12.779509 -2.071169 -0.159632 13 6 0 -12.483149 0.479901 1.002180 14 1 0 -12.648967 1.522999 1.232664 15 1 0 -11.773331 -3.499464 0.278817 16 1 0 -13.147575 0.104755 0.234964 17 8 0 -10.963104 -0.370305 3.940599 18 16 0 -10.848354 -2.068474 3.955667 19 8 0 -12.165547 -2.687066 3.998906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514479 0.000000 3 C 2.472320 1.526671 0.000000 4 C 2.842225 2.501689 1.484357 0.000000 5 C 2.407290 2.639546 2.487565 1.509895 0.000000 6 C 1.342648 2.411117 2.842566 2.461907 1.492882 7 H 1.079456 2.246095 3.327084 3.857248 3.440725 8 H 2.219364 1.108394 2.225636 3.488517 3.747625 9 H 3.364308 3.743789 3.462666 2.191740 1.104492 10 H 2.157133 3.448337 3.864058 3.319252 2.225565 11 C 4.108048 3.780849 2.502425 1.335291 2.497108 12 H 4.796500 4.272115 2.800262 2.130814 3.500784 13 C 3.580150 2.503817 1.333337 2.506865 3.766774 14 H 3.950542 2.769218 2.130749 3.500550 4.614358 15 H 4.750790 4.630325 3.497047 2.132007 2.771775 16 H 4.471110 3.511511 2.129902 2.808980 4.262545 17 O 2.375249 1.444114 2.409347 2.945955 2.683320 18 S 3.030088 2.679720 3.040298 2.680730 1.879155 19 O 4.266293 3.585071 3.449630 2.960239 2.693765 6 7 8 9 10 6 C 0.000000 7 H 2.161297 0.000000 8 H 3.379229 2.502306 0.000000 9 H 2.188323 4.323255 4.851687 0.000000 10 H 1.083035 2.601690 4.343922 2.462088 0.000000 11 C 3.578511 5.078933 4.689093 2.663642 4.239589 12 H 4.472763 5.702486 5.014079 3.744037 5.175525 13 C 4.107761 4.237596 2.693578 4.661758 5.087564 14 H 4.750011 4.402252 2.501696 5.587576 5.737975 15 H 3.949797 5.728308 5.614470 2.481488 4.401638 16 H 4.796838 5.165458 3.775442 4.988111 5.710886 17 O 2.852363 3.151383 2.012982 3.674197 3.846984 18 S 2.682546 3.992693 3.580494 2.484949 3.483283 19 O 3.896773 5.281703 4.400840 3.027252 4.703409 11 12 13 14 15 11 C 0.000000 12 H 1.080679 0.000000 13 C 3.026828 2.818793 0.000000 14 H 4.107400 3.856627 1.081051 0.000000 15 H 1.079883 1.801294 4.106391 5.186685 0.000000 16 H 2.822054 2.241835 1.082043 1.804281 3.857573 17 O 4.187341 4.796265 3.415800 3.709399 4.884338 18 S 3.700933 4.545883 4.229640 4.853414 4.052473 19 O 3.561064 4.248496 4.371603 5.060675 3.827909 16 17 18 19 16 H 0.000000 17 O 4.327739 0.000000 18 S 4.883950 1.702109 0.000000 19 O 4.788100 2.610871 1.455858 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136621 1.910958 -0.863317 2 6 0 -0.457515 1.405184 0.527678 3 6 0 -1.375303 0.190943 0.409312 4 6 0 -0.853453 -0.820710 -0.543339 5 6 0 0.457756 -0.402316 -1.164192 6 6 0 0.351122 0.985218 -1.704634 7 1 0 -0.288122 2.955738 -1.088499 8 1 0 -0.816757 2.182182 1.231779 9 1 0 0.845969 -1.138304 -1.890494 10 1 0 0.659534 1.170084 -2.726236 11 6 0 -1.446467 -1.982520 -0.828880 12 1 0 -2.374762 -2.303519 -0.378219 13 6 0 -2.507825 0.089398 1.105639 14 1 0 -2.852143 0.843165 1.799867 15 1 0 -1.041292 -2.706405 -1.520234 16 1 0 -3.171403 -0.762930 1.042264 17 8 0 0.790791 0.976394 1.113626 18 16 0 1.629282 -0.260201 0.298187 19 8 0 1.556745 -1.518110 1.027519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3568712 1.1201394 0.9695227 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8295265745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Exo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 0.000090 -0.000324 Ang= -0.04 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) = -0.323588287820E-01 A.U. after 9 cycles NFock= 8 Conv=0.80D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019920 0.000007904 0.000002036 2 6 0.000030840 -0.000006359 0.000009993 3 6 -0.000013976 0.000002550 -0.000007812 4 6 0.000005855 0.000011731 0.000004105 5 6 0.000018050 -0.000005136 -0.000008784 6 6 -0.000015608 -0.000001536 0.000004620 7 1 0.000005325 -0.000004340 -0.000007765 8 1 -0.000004677 0.000001346 0.000006636 9 1 -0.000003089 -0.000002814 -0.000001941 10 1 0.000005648 0.000003921 -0.000000998 11 6 -0.000013778 -0.000002716 0.000001943 12 1 -0.000001185 -0.000001682 -0.000000634 13 6 0.000017562 -0.000006175 -0.000006401 14 1 -0.000000880 -0.000000283 0.000000338 15 1 0.000002151 -0.000002473 -0.000003408 16 1 -0.000000926 0.000001132 0.000002864 17 8 -0.000016680 0.000004195 -0.000003459 18 16 0.000040977 0.000017857 0.000009256 19 8 -0.000035690 -0.000017122 -0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040977 RMS 0.000011496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039548 RMS 0.000005575 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 DE= -7.11D-08 DEPred=-5.09D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 3.64D-03 DXMaxT set to 2.24D+00 ITU= 0 0 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00380 0.00924 0.01434 0.01959 0.02034 Eigenvalues --- 0.02216 0.02708 0.02820 0.02832 0.02900 Eigenvalues --- 0.03068 0.03825 0.04512 0.05610 0.05935 Eigenvalues --- 0.06600 0.07751 0.10534 0.10849 0.12180 Eigenvalues --- 0.12436 0.14714 0.15959 0.15996 0.16003 Eigenvalues --- 0.16019 0.16095 0.17029 0.17895 0.20581 Eigenvalues --- 0.25014 0.25330 0.28729 0.31479 0.33322 Eigenvalues --- 0.34769 0.34919 0.34947 0.35295 0.35999 Eigenvalues --- 0.36025 0.36081 0.36194 0.38326 0.40460 Eigenvalues --- 0.47663 0.49984 0.60497 0.65232 0.81182 Eigenvalues --- 0.83908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.45902 -0.40932 -0.13075 0.08830 -0.00726 Iteration 1 RMS(Cart)= 0.00059667 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86195 -0.00001 0.00005 -0.00002 0.00003 2.86198 R2 2.53724 0.00000 -0.00001 0.00001 0.00000 2.53723 R3 2.03988 0.00000 -0.00001 0.00000 -0.00001 2.03987 R4 2.88499 0.00001 -0.00004 0.00000 -0.00004 2.88495 R5 2.09456 0.00000 0.00002 0.00000 0.00001 2.09458 R6 2.72898 0.00000 0.00001 -0.00005 -0.00004 2.72894 R7 2.80503 0.00000 0.00002 -0.00003 -0.00001 2.80502 R8 2.51964 -0.00001 0.00003 -0.00005 -0.00002 2.51962 R9 2.85329 0.00000 -0.00004 0.00003 -0.00001 2.85328 R10 2.52333 0.00001 0.00000 0.00002 0.00002 2.52335 R11 2.82114 -0.00001 -0.00002 -0.00002 -0.00003 2.82111 R12 2.08719 0.00000 0.00003 0.00000 0.00003 2.08722 R13 3.55109 0.00001 0.00000 0.00005 0.00005 3.55114 R14 2.04664 0.00000 0.00000 0.00001 0.00001 2.04665 R15 2.04219 0.00000 0.00001 0.00000 0.00001 2.04220 R16 2.04068 0.00000 0.00001 0.00001 0.00001 2.04069 R17 2.04289 0.00000 0.00001 -0.00001 0.00000 2.04289 R18 2.04477 0.00000 0.00000 -0.00001 -0.00001 2.04476 R19 3.21652 0.00000 -0.00001 0.00005 0.00004 3.21656 R20 2.75117 0.00004 -0.00005 0.00003 -0.00002 2.75116 A1 2.00670 0.00000 -0.00002 0.00000 -0.00002 2.00668 A2 2.07726 0.00001 0.00006 0.00002 0.00007 2.07734 A3 2.19890 -0.00001 -0.00003 -0.00002 -0.00005 2.19884 A4 1.89841 -0.00001 -0.00004 -0.00007 -0.00011 1.89830 A5 2.00205 0.00000 0.00007 0.00000 0.00007 2.00212 A6 1.86363 0.00001 -0.00005 0.00008 0.00003 1.86367 A7 1.99540 0.00000 0.00003 0.00000 0.00002 1.99542 A8 1.89121 0.00000 0.00005 0.00003 0.00008 1.89128 A9 1.80345 0.00000 -0.00005 -0.00003 -0.00008 1.80337 A10 1.96111 0.00000 0.00001 -0.00001 0.00001 1.96111 A11 2.13023 0.00000 0.00001 0.00001 0.00002 2.13025 A12 2.19184 0.00000 -0.00002 0.00000 -0.00003 2.19181 A13 1.96097 0.00000 0.00001 0.00001 0.00002 1.96099 A14 2.18231 0.00000 -0.00001 -0.00002 -0.00003 2.18227 A15 2.13986 0.00000 0.00000 0.00001 0.00001 2.13987 A16 1.92237 0.00000 0.00012 0.00004 0.00015 1.92252 A17 1.97249 0.00000 -0.00003 -0.00001 -0.00004 1.97245 A18 1.81559 0.00000 -0.00011 -0.00001 -0.00012 1.81547 A19 1.98929 0.00000 0.00003 0.00000 0.00003 1.98933 A20 1.82964 0.00000 -0.00004 -0.00005 -0.00009 1.82955 A21 1.92092 0.00000 0.00001 0.00003 0.00004 1.92096 A22 2.02633 0.00000 0.00004 0.00000 0.00004 2.02637 A23 2.18563 -0.00001 -0.00008 -0.00001 -0.00009 2.18554 A24 2.07121 0.00000 0.00004 0.00001 0.00005 2.07126 A25 2.15406 0.00000 0.00000 0.00001 0.00001 2.15407 A26 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A27 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A28 2.15652 0.00000 0.00000 -0.00001 0.00000 2.15652 A29 2.15352 0.00000 0.00000 0.00000 0.00000 2.15353 A30 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A31 2.03438 0.00000 0.00004 0.00000 0.00005 2.03443 A32 1.69174 0.00000 -0.00002 -0.00001 -0.00003 1.69172 A33 1.86863 -0.00001 -0.00001 0.00000 -0.00002 1.86861 A34 1.94248 0.00000 0.00009 -0.00006 0.00003 1.94250 D1 -0.92805 0.00000 -0.00002 -0.00004 -0.00006 -0.92811 D2 3.09590 0.00000 -0.00007 0.00002 -0.00005 3.09585 D3 1.10941 0.00000 -0.00001 0.00001 -0.00001 1.10941 D4 2.23928 0.00000 0.00003 -0.00012 -0.00009 2.23918 D5 -0.01996 0.00000 -0.00002 -0.00006 -0.00008 -0.02005 D6 -2.00645 0.00000 0.00004 -0.00008 -0.00004 -2.00649 D7 0.03652 0.00000 0.00000 -0.00005 -0.00005 0.03647 D8 -3.11191 0.00000 0.00013 -0.00005 0.00007 -3.11184 D9 -3.13289 0.00000 -0.00005 0.00004 -0.00001 -3.13290 D10 0.00187 0.00000 0.00007 0.00004 0.00011 0.00198 D11 0.87869 0.00000 0.00025 0.00025 0.00050 0.87919 D12 -2.26645 0.00000 0.00039 0.00038 0.00076 -2.26569 D13 -3.14158 0.00000 0.00033 0.00019 0.00052 -3.14106 D14 -0.00353 0.00000 0.00046 0.00032 0.00078 -0.00275 D15 -1.14106 0.00000 0.00031 0.00017 0.00048 -1.14058 D16 1.99700 0.00000 0.00044 0.00030 0.00074 1.99774 D17 -1.04361 0.00001 0.00001 0.00022 0.00023 -1.04337 D18 0.99863 0.00000 -0.00004 0.00021 0.00016 0.99879 D19 3.12178 0.00000 -0.00001 0.00020 0.00018 3.12197 D20 -0.00061 0.00000 -0.00040 -0.00034 -0.00074 -0.00135 D21 3.13000 0.00000 -0.00050 -0.00041 -0.00091 3.12909 D22 -3.13851 -0.00001 -0.00054 -0.00047 -0.00101 -3.13952 D23 -0.00790 -0.00001 -0.00064 -0.00054 -0.00118 -0.00908 D24 -0.00769 0.00000 -0.00015 -0.00006 -0.00021 -0.00790 D25 -3.13602 0.00000 -0.00009 -0.00008 -0.00017 -3.13619 D26 3.12988 0.00000 0.00001 0.00008 0.00009 3.12997 D27 0.00154 0.00000 0.00006 0.00006 0.00012 0.00167 D28 -0.87403 0.00000 0.00035 0.00024 0.00059 -0.87344 D29 -3.12139 0.00000 0.00024 0.00021 0.00045 -3.12094 D30 1.07863 0.00000 0.00030 0.00019 0.00049 1.07912 D31 2.27823 0.00000 0.00045 0.00031 0.00076 2.27899 D32 0.03087 0.00000 0.00033 0.00029 0.00061 0.03148 D33 -2.05229 0.00000 0.00039 0.00026 0.00066 -2.05164 D34 -0.00922 0.00000 -0.00002 0.00002 0.00000 -0.00921 D35 -3.13180 0.00000 -0.00001 -0.00002 -0.00003 -3.13183 D36 3.12032 0.00000 -0.00012 -0.00006 -0.00018 3.12014 D37 -0.00226 0.00000 -0.00011 -0.00010 -0.00022 -0.00248 D38 0.88555 0.00000 -0.00013 -0.00002 -0.00016 0.88539 D39 -2.24968 0.00000 -0.00024 -0.00002 -0.00027 -2.24995 D40 3.12372 0.00000 -0.00005 0.00000 -0.00005 3.12367 D41 -0.01150 0.00000 -0.00016 0.00000 -0.00016 -0.01167 D42 -1.05799 0.00000 -0.00004 0.00000 -0.00004 -1.05803 D43 2.08996 0.00000 -0.00015 0.00000 -0.00015 2.08982 D44 -1.08144 0.00000 -0.00004 0.00015 0.00011 -1.08133 D45 0.92281 0.00000 0.00004 0.00008 0.00012 0.92294 D46 0.93754 0.00000 0.00003 0.00017 0.00019 0.93774 D47 2.94180 0.00000 0.00011 0.00010 0.00021 2.94200 D48 3.08381 0.00000 0.00005 0.00015 0.00020 3.08402 D49 -1.19512 0.00000 0.00013 0.00008 0.00022 -1.19490 D50 0.06311 -0.00001 -0.00002 -0.00027 -0.00029 0.06282 D51 -1.88095 0.00000 -0.00002 -0.00024 -0.00026 -1.88121 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001797 0.001800 YES RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-2.284303D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,17) 1.4441 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,13) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4929 -DE/DX = 0.0 ! ! R12 R(5,9) 1.1045 -DE/DX = 0.0 ! ! R13 R(5,18) 1.8792 -DE/DX = 0.0 ! ! R14 R(6,10) 1.083 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0807 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0799 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0811 -DE/DX = 0.0 ! ! R18 R(13,16) 1.082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7021 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.9754 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0185 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.9875 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.7708 -DE/DX = 0.0 ! ! A5 A(1,2,8) 114.7092 -DE/DX = 0.0 ! ! A6 A(1,2,17) 106.7784 -DE/DX = 0.0 ! ! A7 A(3,2,8) 114.3279 -DE/DX = 0.0 ! ! A8 A(3,2,17) 108.3582 -DE/DX = 0.0 ! ! A9 A(8,2,17) 103.3301 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3632 -DE/DX = 0.0 ! ! A11 A(2,3,13) 122.0533 -DE/DX = 0.0 ! ! A12 A(4,3,13) 125.5831 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3551 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.0371 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.6047 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.1436 -DE/DX = 0.0 ! ! A17 A(4,5,9) 113.0154 -DE/DX = 0.0 ! ! A18 A(4,5,18) 104.0258 -DE/DX = 0.0 ! ! A19 A(6,5,9) 113.978 -DE/DX = 0.0 ! ! A20 A(6,5,18) 104.8306 -DE/DX = 0.0 ! ! A21 A(9,5,18) 110.0604 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1001 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.2274 -DE/DX = 0.0 ! ! A24 A(5,6,10) 118.6714 -DE/DX = 0.0 ! ! A25 A(4,11,12) 123.4187 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.6088 -DE/DX = 0.0 ! ! A27 A(12,11,15) 112.9646 -DE/DX = 0.0 ! ! A28 A(3,13,14) 123.5596 -DE/DX = 0.0 ! ! A29 A(3,13,16) 123.3878 -DE/DX = 0.0 ! ! A30 A(14,13,16) 113.0487 -DE/DX = 0.0 ! ! A31 A(2,17,18) 116.5614 -DE/DX = 0.0 ! ! A32 A(5,18,17) 96.9297 -DE/DX = 0.0 ! ! A33 A(5,18,19) 107.0645 -DE/DX = 0.0 ! ! A34 A(17,18,19) 111.2958 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.1733 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 177.3819 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 63.5646 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 128.3011 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -1.1438 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) -114.961 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0922 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -178.2995 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -179.5011 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.1071 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.345 -DE/DX = 0.0 ! ! D12 D(1,2,3,13) -129.8579 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -179.9995 -DE/DX = 0.0 ! ! D14 D(8,2,3,13) -0.2024 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -65.3778 -DE/DX = 0.0 ! ! D16 D(17,2,3,13) 114.4194 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) -59.7942 -DE/DX = 0.0 ! ! D18 D(3,2,17,18) 57.2171 -DE/DX = 0.0 ! ! D19 D(8,2,17,18) 178.8649 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.035 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 179.3358 -DE/DX = 0.0 ! ! D22 D(13,3,4,5) -179.8236 -DE/DX = 0.0 ! ! D23 D(13,3,4,11) -0.4528 -DE/DX = 0.0 ! ! D24 D(2,3,13,14) -0.4405 -DE/DX = 0.0 ! ! D25 D(2,3,13,16) -179.6809 -DE/DX = 0.0 ! ! D26 D(4,3,13,14) 179.3289 -DE/DX = 0.0 ! ! D27 D(4,3,13,16) 0.0885 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -50.0784 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) -178.8427 -DE/DX = 0.0 ! ! D30 D(3,4,5,18) 61.8007 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 130.5331 -DE/DX = 0.0 ! ! D32 D(11,4,5,9) 1.7688 -DE/DX = 0.0 ! ! D33 D(11,4,5,18) -117.5878 -DE/DX = 0.0 ! ! D34 D(3,4,11,12) -0.528 -DE/DX = 0.0 ! ! D35 D(3,4,11,15) -179.4387 -DE/DX = 0.0 ! ! D36 D(5,4,11,12) 178.7813 -DE/DX = 0.0 ! ! D37 D(5,4,11,15) -0.1295 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.738 -DE/DX = 0.0 ! ! D39 D(4,5,6,10) -128.8972 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 178.9761 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -0.6591 -DE/DX = 0.0 ! ! D42 D(18,5,6,1) -60.6186 -DE/DX = 0.0 ! ! D43 D(18,5,6,10) 119.7461 -DE/DX = 0.0 ! ! D44 D(4,5,18,17) -61.962 -DE/DX = 0.0 ! ! D45 D(4,5,18,19) 52.8733 -DE/DX = 0.0 ! ! D46 D(6,5,18,17) 53.7173 -DE/DX = 0.0 ! ! D47 D(6,5,18,19) 168.5526 -DE/DX = 0.0 ! ! D48 D(9,5,18,17) 176.6895 -DE/DX = 0.0 ! ! D49 D(9,5,18,19) -68.4752 -DE/DX = 0.0 ! ! D50 D(2,17,18,5) 3.6157 -DE/DX = 0.0 ! ! D51 D(2,17,18,19) -107.7702 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.216664 -0.077177 2.357618 2 6 0 -10.647615 0.287198 2.694156 3 6 0 -11.565056 -0.272289 1.609720 4 6 0 -11.309023 -1.709186 1.339370 5 6 0 -10.202885 -2.267665 2.202123 6 6 0 -9.001848 -1.383579 2.134297 7 1 0 -8.468450 0.700705 2.340334 8 1 0 -10.811303 1.359445 2.922258 9 1 0 -9.989407 -3.331458 1.995551 10 1 0 -8.040968 -1.828884 1.907633 11 6 0 -11.973284 -2.452283 0.450795 12 1 0 -12.779509 -2.071169 -0.159632 13 6 0 -12.483149 0.479901 1.002180 14 1 0 -12.648967 1.522999 1.232664 15 1 0 -11.773331 -3.499464 0.278817 16 1 0 -13.147575 0.104755 0.234964 17 8 0 -10.963104 -0.370305 3.940599 18 16 0 -10.848354 -2.068474 3.955667 19 8 0 -12.165547 -2.687066 3.998906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514479 0.000000 3 C 2.472320 1.526671 0.000000 4 C 2.842225 2.501689 1.484357 0.000000 5 C 2.407290 2.639546 2.487565 1.509895 0.000000 6 C 1.342648 2.411117 2.842566 2.461907 1.492882 7 H 1.079456 2.246095 3.327084 3.857248 3.440725 8 H 2.219364 1.108394 2.225636 3.488517 3.747625 9 H 3.364308 3.743789 3.462666 2.191740 1.104492 10 H 2.157133 3.448337 3.864058 3.319252 2.225565 11 C 4.108048 3.780849 2.502425 1.335291 2.497108 12 H 4.796500 4.272115 2.800262 2.130814 3.500784 13 C 3.580150 2.503817 1.333337 2.506865 3.766774 14 H 3.950542 2.769218 2.130749 3.500550 4.614358 15 H 4.750790 4.630325 3.497047 2.132007 2.771775 16 H 4.471110 3.511511 2.129902 2.808980 4.262545 17 O 2.375249 1.444114 2.409347 2.945955 2.683320 18 S 3.030088 2.679720 3.040298 2.680730 1.879155 19 O 4.266293 3.585071 3.449630 2.960239 2.693765 6 7 8 9 10 6 C 0.000000 7 H 2.161297 0.000000 8 H 3.379229 2.502306 0.000000 9 H 2.188323 4.323255 4.851687 0.000000 10 H 1.083035 2.601690 4.343922 2.462088 0.000000 11 C 3.578511 5.078933 4.689093 2.663642 4.239589 12 H 4.472763 5.702486 5.014079 3.744037 5.175525 13 C 4.107761 4.237596 2.693578 4.661758 5.087564 14 H 4.750011 4.402252 2.501696 5.587576 5.737975 15 H 3.949797 5.728308 5.614470 2.481488 4.401638 16 H 4.796838 5.165458 3.775442 4.988111 5.710886 17 O 2.852363 3.151383 2.012982 3.674197 3.846984 18 S 2.682546 3.992693 3.580494 2.484949 3.483283 19 O 3.896773 5.281703 4.400840 3.027252 4.703409 11 12 13 14 15 11 C 0.000000 12 H 1.080679 0.000000 13 C 3.026828 2.818793 0.000000 14 H 4.107400 3.856627 1.081051 0.000000 15 H 1.079883 1.801294 4.106391 5.186685 0.000000 16 H 2.822054 2.241835 1.082043 1.804281 3.857573 17 O 4.187341 4.796265 3.415800 3.709399 4.884338 18 S 3.700933 4.545883 4.229640 4.853414 4.052473 19 O 3.561064 4.248496 4.371603 5.060675 3.827909 16 17 18 19 16 H 0.000000 17 O 4.327739 0.000000 18 S 4.883950 1.702109 0.000000 19 O 4.788100 2.610871 1.455858 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136621 1.910958 -0.863317 2 6 0 -0.457515 1.405184 0.527678 3 6 0 -1.375303 0.190943 0.409312 4 6 0 -0.853453 -0.820710 -0.543339 5 6 0 0.457756 -0.402316 -1.164192 6 6 0 0.351122 0.985218 -1.704634 7 1 0 -0.288122 2.955738 -1.088499 8 1 0 -0.816757 2.182182 1.231779 9 1 0 0.845969 -1.138304 -1.890494 10 1 0 0.659534 1.170084 -2.726236 11 6 0 -1.446467 -1.982520 -0.828880 12 1 0 -2.374762 -2.303519 -0.378219 13 6 0 -2.507825 0.089398 1.105639 14 1 0 -2.852143 0.843165 1.799867 15 1 0 -1.041292 -2.706405 -1.520234 16 1 0 -3.171403 -0.762930 1.042264 17 8 0 0.790791 0.976394 1.113626 18 16 0 1.629282 -0.260201 0.298187 19 8 0 1.556745 -1.518110 1.027519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3568712 1.1201394 0.9695227 ********************************************************************** 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 -- -1.17311 -1.11266 -1.03892 -1.01204 -0.98346 Alpha occ. eigenvalues -- -0.90311 -0.86573 -0.79888 -0.78176 -0.71131 Alpha occ. eigenvalues -- -0.64586 -0.63743 -0.61304 -0.59769 -0.55691 Alpha occ. eigenvalues -- -0.54778 -0.52784 -0.51911 -0.50481 -0.49431 Alpha occ. eigenvalues -- -0.47266 -0.46707 -0.45290 -0.43332 -0.40920 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00884 -0.00173 0.01790 0.03446 0.04163 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12696 0.13548 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18334 0.18881 0.20157 Alpha virt. eigenvalues -- 0.20266 0.20385 0.20429 0.20696 0.20983 Alpha virt. eigenvalues -- 0.21185 0.21349 0.22116 0.22384 0.22820 Alpha virt. eigenvalues -- 0.23227 0.23516 0.26768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250131 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843452 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047269 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912168 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414680 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095665 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.835811 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851094 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821086 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850332 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360212 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837230 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 4.311625 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843086 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839186 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839300 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572390 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822533 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.652748 Mulliken charges: 1 1 C -0.250131 2 C 0.156548 3 C -0.047269 4 C 0.087832 5 C -0.414680 6 C -0.095665 7 H 0.164189 8 H 0.148906 9 H 0.178914 10 H 0.149668 11 C -0.360212 12 H 0.162770 13 C -0.311625 14 H 0.156914 15 H 0.160814 16 H 0.160700 17 O -0.572390 18 S 1.177467 19 O -0.652748 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085942 2 C 0.305454 3 C -0.047269 4 C 0.087832 5 C -0.235766 6 C 0.054002 11 C -0.036628 13 C 0.005988 17 O -0.572390 18 S 1.177467 19 O -0.652748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7526 Y= 1.5147 Z= -3.5018 Tot= 3.8889 N-N= 3.528295265745D+02 E-N=-6.337309912672D+02 KE=-3.453680037320D+01 1|1| IMPERIAL COLLEGE-CHWS-130|FOpt|RPM6|ZDO|C8H8O2S1|OHC15|24-Jan-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-9.2166640642,-0.0771773004,2.357618283|C,-10.6476 151456,0.2871977264,2.6941555129|C,-11.5650562927,-0.2722889502,1.6097 196575|C,-11.3090225823,-1.7091857067,1.3393701257|C,-10.202884587,-2. 2676645212,2.2021230609|C,-9.0018479968,-1.3835786953,2.1342974321|H,- 8.4684495116,0.7007052621,2.3403339515|H,-10.811303173,1.3594448611,2. 9222578094|H,-9.9894074797,-3.3314584,1.9955511246|H,-8.0409675405,-1. 8288839364,1.9076334476|C,-11.9732839115,-2.4522830265,0.4507951196|H, -12.7795085116,-2.0711686547,-0.1596323094|C,-12.4831490319,0.47990086 88,1.0021804854|H,-12.6489666281,1.5229987866,1.2326643731|H,-11.77333 07581,-3.4994643025,0.2788169255|H,-13.1475751317,0.1047550398,0.23496 40652|O,-10.9631044719,-0.3703050252,3.9405991654|S,-10.8483541209,-2. 0684742701,3.9556667589|O,-12.165547481,-2.6870655053,3.998905691||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0323588|RMSD=8.042e-009|RMSF=1.1 50e-005|Dipole=1.2893661,-0.0015815,-0.8236861|PG=C01 [X(C8H8O2S1)]||@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:58:34 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Exo_Product_PM6Opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-9.2166640642,-0.0771773004,2.357618283 C,0,-10.6476151456,0.2871977264,2.6941555129 C,0,-11.5650562927,-0.2722889502,1.6097196575 C,0,-11.3090225823,-1.7091857067,1.3393701257 C,0,-10.202884587,-2.2676645212,2.2021230609 C,0,-9.0018479968,-1.3835786953,2.1342974321 H,0,-8.4684495116,0.7007052621,2.3403339515 H,0,-10.811303173,1.3594448611,2.9222578094 H,0,-9.9894074797,-3.3314584,1.9955511246 H,0,-8.0409675405,-1.8288839364,1.9076334476 C,0,-11.9732839115,-2.4522830265,0.4507951196 H,0,-12.7795085116,-2.0711686547,-0.1596323094 C,0,-12.4831490319,0.4799008688,1.0021804854 H,0,-12.6489666281,1.5229987866,1.2326643731 H,0,-11.7733307581,-3.4994643025,0.2788169255 H,0,-13.1475751317,0.1047550398,0.2349640652 O,0,-10.9631044719,-0.3703050252,3.9405991654 S,0,-10.8483541209,-2.0684742701,3.9556667589 O,0,-12.165547481,-2.6870655053,3.998905691 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0795 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5267 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1084 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.4441 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.3333 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5099 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3353 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4929 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.1045 calculate D2E/DX2 analytically ! ! R13 R(5,18) 1.8792 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.083 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.082 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.7021 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.9754 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0185 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 125.9875 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.7708 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 114.7092 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 106.7784 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 114.3279 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 108.3582 calculate D2E/DX2 analytically ! ! A9 A(8,2,17) 103.3301 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3632 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 122.0533 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 125.5831 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3551 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.0371 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.6047 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 110.1436 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 113.0154 calculate D2E/DX2 analytically ! ! A18 A(4,5,18) 104.0258 calculate D2E/DX2 analytically ! ! A19 A(6,5,9) 113.978 calculate D2E/DX2 analytically ! ! A20 A(6,5,18) 104.8306 calculate D2E/DX2 analytically ! ! A21 A(9,5,18) 110.0604 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1001 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 125.2274 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 118.6714 calculate D2E/DX2 analytically ! ! A25 A(4,11,12) 123.4187 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.6088 calculate D2E/DX2 analytically ! ! A27 A(12,11,15) 112.9646 calculate D2E/DX2 analytically ! ! A28 A(3,13,14) 123.5596 calculate D2E/DX2 analytically ! ! A29 A(3,13,16) 123.3878 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 113.0487 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 116.5614 calculate D2E/DX2 analytically ! ! A32 A(5,18,17) 96.9297 calculate D2E/DX2 analytically ! ! A33 A(5,18,19) 107.0645 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 111.2958 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -53.1733 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 177.3819 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 63.5646 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 128.3011 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -1.1438 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,17) -114.961 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 2.0922 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -178.2995 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -179.5011 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 0.1071 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 50.345 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,13) -129.8579 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -179.9995 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,13) -0.2024 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -65.3778 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,13) 114.4194 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) -59.7942 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,18) 57.2171 calculate D2E/DX2 analytically ! ! D19 D(8,2,17,18) 178.8649 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.035 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 179.3358 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,5) -179.8236 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,11) -0.4528 calculate D2E/DX2 analytically ! ! D24 D(2,3,13,14) -0.4405 calculate D2E/DX2 analytically ! ! D25 D(2,3,13,16) -179.6809 calculate D2E/DX2 analytically ! ! D26 D(4,3,13,14) 179.3289 calculate D2E/DX2 analytically ! ! D27 D(4,3,13,16) 0.0885 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -50.0784 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) -178.8427 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,18) 61.8007 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) 130.5331 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,9) 1.7688 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,18) -117.5878 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,12) -0.528 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,15) -179.4387 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,12) 178.7813 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,15) -0.1295 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 50.738 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,10) -128.8972 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 178.9761 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -0.6591 calculate D2E/DX2 analytically ! ! D42 D(18,5,6,1) -60.6186 calculate D2E/DX2 analytically ! ! D43 D(18,5,6,10) 119.7461 calculate D2E/DX2 analytically ! ! D44 D(4,5,18,17) -61.962 calculate D2E/DX2 analytically ! ! D45 D(4,5,18,19) 52.8733 calculate D2E/DX2 analytically ! ! D46 D(6,5,18,17) 53.7173 calculate D2E/DX2 analytically ! ! D47 D(6,5,18,19) 168.5526 calculate D2E/DX2 analytically ! ! D48 D(9,5,18,17) 176.6895 calculate D2E/DX2 analytically ! ! D49 D(9,5,18,19) -68.4752 calculate D2E/DX2 analytically ! ! D50 D(2,17,18,5) 3.6157 calculate D2E/DX2 analytically ! ! D51 D(2,17,18,19) -107.7702 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 -9.216664 -0.077177 2.357618 2 6 0 -10.647615 0.287198 2.694156 3 6 0 -11.565056 -0.272289 1.609720 4 6 0 -11.309023 -1.709186 1.339370 5 6 0 -10.202885 -2.267665 2.202123 6 6 0 -9.001848 -1.383579 2.134297 7 1 0 -8.468450 0.700705 2.340334 8 1 0 -10.811303 1.359445 2.922258 9 1 0 -9.989407 -3.331458 1.995551 10 1 0 -8.040968 -1.828884 1.907633 11 6 0 -11.973284 -2.452283 0.450795 12 1 0 -12.779509 -2.071169 -0.159632 13 6 0 -12.483149 0.479901 1.002180 14 1 0 -12.648967 1.522999 1.232664 15 1 0 -11.773331 -3.499464 0.278817 16 1 0 -13.147575 0.104755 0.234964 17 8 0 -10.963104 -0.370305 3.940599 18 16 0 -10.848354 -2.068474 3.955667 19 8 0 -12.165547 -2.687066 3.998906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514479 0.000000 3 C 2.472320 1.526671 0.000000 4 C 2.842225 2.501689 1.484357 0.000000 5 C 2.407290 2.639546 2.487565 1.509895 0.000000 6 C 1.342648 2.411117 2.842566 2.461907 1.492882 7 H 1.079456 2.246095 3.327084 3.857248 3.440725 8 H 2.219364 1.108394 2.225636 3.488517 3.747625 9 H 3.364308 3.743789 3.462666 2.191740 1.104492 10 H 2.157133 3.448337 3.864058 3.319252 2.225565 11 C 4.108048 3.780849 2.502425 1.335291 2.497108 12 H 4.796500 4.272115 2.800262 2.130814 3.500784 13 C 3.580150 2.503817 1.333337 2.506865 3.766774 14 H 3.950542 2.769218 2.130749 3.500550 4.614358 15 H 4.750790 4.630325 3.497047 2.132007 2.771775 16 H 4.471110 3.511511 2.129902 2.808980 4.262545 17 O 2.375249 1.444114 2.409347 2.945955 2.683320 18 S 3.030088 2.679720 3.040298 2.680730 1.879155 19 O 4.266293 3.585071 3.449630 2.960239 2.693765 6 7 8 9 10 6 C 0.000000 7 H 2.161297 0.000000 8 H 3.379229 2.502306 0.000000 9 H 2.188323 4.323255 4.851687 0.000000 10 H 1.083035 2.601690 4.343922 2.462088 0.000000 11 C 3.578511 5.078933 4.689093 2.663642 4.239589 12 H 4.472763 5.702486 5.014079 3.744037 5.175525 13 C 4.107761 4.237596 2.693578 4.661758 5.087564 14 H 4.750011 4.402252 2.501696 5.587576 5.737975 15 H 3.949797 5.728308 5.614470 2.481488 4.401638 16 H 4.796838 5.165458 3.775442 4.988111 5.710886 17 O 2.852363 3.151383 2.012982 3.674197 3.846984 18 S 2.682546 3.992693 3.580494 2.484949 3.483283 19 O 3.896773 5.281703 4.400840 3.027252 4.703409 11 12 13 14 15 11 C 0.000000 12 H 1.080679 0.000000 13 C 3.026828 2.818793 0.000000 14 H 4.107400 3.856627 1.081051 0.000000 15 H 1.079883 1.801294 4.106391 5.186685 0.000000 16 H 2.822054 2.241835 1.082043 1.804281 3.857573 17 O 4.187341 4.796265 3.415800 3.709399 4.884338 18 S 3.700933 4.545883 4.229640 4.853414 4.052473 19 O 3.561064 4.248496 4.371603 5.060675 3.827909 16 17 18 19 16 H 0.000000 17 O 4.327739 0.000000 18 S 4.883950 1.702109 0.000000 19 O 4.788100 2.610871 1.455858 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136621 1.910958 -0.863317 2 6 0 -0.457515 1.405184 0.527678 3 6 0 -1.375303 0.190943 0.409312 4 6 0 -0.853453 -0.820710 -0.543339 5 6 0 0.457756 -0.402316 -1.164192 6 6 0 0.351122 0.985218 -1.704634 7 1 0 -0.288122 2.955738 -1.088499 8 1 0 -0.816757 2.182182 1.231779 9 1 0 0.845969 -1.138304 -1.890494 10 1 0 0.659534 1.170084 -2.726236 11 6 0 -1.446467 -1.982520 -0.828880 12 1 0 -2.374762 -2.303519 -0.378219 13 6 0 -2.507825 0.089398 1.105639 14 1 0 -2.852143 0.843165 1.799867 15 1 0 -1.041292 -2.706405 -1.520234 16 1 0 -3.171403 -0.762930 1.042264 17 8 0 0.790791 0.976394 1.113626 18 16 0 1.629282 -0.260201 0.298187 19 8 0 1.556745 -1.518110 1.027519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3568712 1.1201394 0.9695227 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8295265745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Exo_Product_PM6Opt.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) = -0.323588287774E-01 A.U. after 2 cycles NFock= 1 Conv=0.21D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.48D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.03D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.91D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.81D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.62D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.13D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17311 -1.11266 -1.03892 -1.01204 -0.98346 Alpha occ. eigenvalues -- -0.90311 -0.86573 -0.79888 -0.78176 -0.71131 Alpha occ. eigenvalues -- -0.64586 -0.63743 -0.61304 -0.59769 -0.55691 Alpha occ. eigenvalues -- -0.54778 -0.52784 -0.51911 -0.50481 -0.49431 Alpha occ. eigenvalues -- -0.47266 -0.46707 -0.45290 -0.43332 -0.40920 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00884 -0.00173 0.01790 0.03446 0.04163 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12696 0.13548 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18334 0.18881 0.20157 Alpha virt. eigenvalues -- 0.20266 0.20385 0.20429 0.20696 0.20983 Alpha virt. eigenvalues -- 0.21185 0.21349 0.22116 0.22384 0.22820 Alpha virt. eigenvalues -- 0.23227 0.23516 0.26768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250131 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843452 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047269 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912168 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414680 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095665 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.835811 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851094 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821086 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850332 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360212 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837230 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 4.311625 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843086 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839186 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839300 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572390 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822533 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.652749 Mulliken charges: 1 1 C -0.250131 2 C 0.156548 3 C -0.047269 4 C 0.087832 5 C -0.414680 6 C -0.095665 7 H 0.164189 8 H 0.148906 9 H 0.178914 10 H 0.149668 11 C -0.360212 12 H 0.162770 13 C -0.311625 14 H 0.156914 15 H 0.160814 16 H 0.160700 17 O -0.572390 18 S 1.177467 19 O -0.652749 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085942 2 C 0.305454 3 C -0.047269 4 C 0.087832 5 C -0.235766 6 C 0.054002 11 C -0.036627 13 C 0.005988 17 O -0.572390 18 S 1.177467 19 O -0.652749 APT charges: 1 1 C -0.365417 2 C 0.368582 3 C -0.047120 4 C 0.177964 5 C -0.547101 6 C -0.051668 7 H 0.202663 8 H 0.104654 9 H 0.170798 10 H 0.173200 11 C -0.468971 12 H 0.175475 13 C -0.393091 14 H 0.202084 15 H 0.205963 16 H 0.170077 17 O -0.773032 18 S 1.409606 19 O -0.714661 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.162754 2 C 0.473236 3 C -0.047120 4 C 0.177964 5 C -0.376302 6 C 0.121531 11 C -0.087533 13 C -0.020929 17 O -0.773032 18 S 1.409606 19 O -0.714661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7526 Y= 1.5147 Z= -3.5018 Tot= 3.8889 N-N= 3.528295265745D+02 E-N=-6.337309912015D+02 KE=-3.453680037555D+01 Exact polarizability: 89.107 -7.417 110.085 -9.804 12.814 79.884 Approx polarizability: 63.210 -7.751 92.970 -9.983 9.860 63.917 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 --- -1.6743 -1.0586 -0.1317 0.1078 0.1508 0.7913 Low frequencies --- 55.6592 111.0810 177.5264 Diagonal vibrational polarizability: 31.2513758 11.5872158 24.4065584 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.6591 111.0810 177.5264 Red. masses -- 4.0855 6.3265 5.3475 Frc consts -- 0.0075 0.0460 0.0993 IR Inten -- 0.3187 4.3184 4.9877 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.08 -0.04 0.09 0.01 0.16 0.04 -0.08 2 6 0.01 -0.02 0.06 0.02 0.03 0.00 -0.08 0.08 -0.13 3 6 -0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 0.07 -0.08 4 6 0.01 -0.01 0.06 0.10 0.01 0.00 -0.03 0.05 -0.03 5 6 -0.04 0.02 0.00 0.02 0.11 -0.09 -0.01 0.01 -0.02 6 6 -0.03 0.04 0.04 -0.02 0.13 -0.02 0.16 0.00 -0.04 7 1 0.04 0.04 0.11 -0.07 0.09 0.04 0.31 0.06 -0.10 8 1 0.04 -0.03 0.10 0.03 -0.01 0.04 -0.11 0.14 -0.21 9 1 -0.07 0.04 -0.04 0.03 0.16 -0.14 0.00 -0.04 0.04 10 1 -0.06 0.06 0.03 -0.04 0.17 -0.02 0.30 -0.02 0.00 11 6 0.11 -0.10 0.23 0.27 -0.12 0.18 0.05 -0.03 0.13 12 1 0.16 -0.14 0.30 0.37 -0.24 0.31 0.07 -0.03 0.17 13 6 -0.19 0.16 -0.23 0.09 -0.06 0.02 0.11 -0.06 0.18 14 1 -0.24 0.21 -0.30 0.07 -0.08 0.04 0.16 -0.08 0.23 15 1 0.16 -0.15 0.30 0.33 -0.13 0.22 0.11 -0.10 0.24 16 1 -0.26 0.23 -0.33 0.12 -0.09 0.02 0.21 -0.15 0.36 17 8 -0.02 -0.09 0.05 0.08 0.07 -0.09 -0.22 -0.07 0.09 18 16 0.02 0.00 -0.05 -0.05 -0.07 0.00 -0.09 0.04 0.06 19 8 0.12 -0.05 -0.12 -0.41 -0.07 -0.02 0.09 -0.12 -0.21 4 5 6 A A A Frequencies -- 226.3886 293.3063 302.7820 Red. masses -- 7.0729 6.4142 3.2802 Frc consts -- 0.2136 0.3251 0.1772 IR Inten -- 14.5479 5.3125 5.5240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.06 -0.10 0.20 -0.10 0.07 -0.02 0.05 0.00 2 6 -0.02 0.04 -0.02 0.06 -0.05 0.07 -0.05 0.03 -0.01 3 6 0.04 0.00 0.08 0.10 -0.08 0.04 -0.02 0.03 0.01 4 6 0.09 0.00 0.11 0.03 -0.10 0.04 0.00 0.05 0.00 5 6 0.11 0.01 0.13 0.00 -0.10 0.00 0.00 0.01 0.01 6 6 -0.10 -0.08 -0.02 0.02 -0.12 -0.01 0.13 0.06 0.07 7 1 -0.46 -0.13 -0.23 0.40 -0.06 0.11 -0.01 0.05 -0.01 8 1 0.01 0.07 -0.04 -0.07 -0.02 -0.03 -0.01 0.01 0.03 9 1 0.17 -0.03 0.20 0.05 -0.16 0.08 -0.05 0.02 -0.03 10 1 -0.21 -0.15 -0.07 -0.03 -0.12 -0.03 0.32 0.10 0.13 11 6 0.01 0.09 -0.09 -0.18 -0.01 0.07 -0.13 0.08 0.15 12 1 -0.05 0.11 -0.21 -0.20 0.16 0.16 -0.14 0.24 0.26 13 6 -0.04 0.09 -0.04 0.00 -0.12 -0.12 -0.06 -0.22 -0.09 14 1 -0.10 0.15 -0.14 -0.14 -0.16 -0.15 -0.27 -0.37 -0.03 15 1 0.02 0.13 -0.13 -0.38 -0.08 0.04 -0.28 -0.04 0.20 16 1 -0.05 0.10 -0.03 0.04 -0.15 -0.26 0.10 -0.35 -0.25 17 8 0.07 0.15 -0.07 0.04 0.08 0.17 0.06 0.09 -0.15 18 16 0.04 0.02 0.19 0.02 0.19 -0.03 0.01 -0.05 0.01 19 8 0.01 -0.27 -0.31 -0.24 0.09 -0.22 0.07 -0.05 0.01 7 8 9 A A A Frequencies -- 345.4400 363.7209 392.4462 Red. masses -- 3.5140 6.8650 2.6569 Frc consts -- 0.2471 0.5351 0.2411 IR Inten -- 0.8937 35.0361 2.4972 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.05 0.16 0.10 0.10 0.13 0.00 -0.02 2 6 -0.09 -0.06 0.01 0.05 0.02 0.03 0.03 0.08 0.00 3 6 -0.09 -0.07 0.07 0.11 -0.06 -0.06 -0.05 0.11 0.10 4 6 -0.07 -0.05 0.05 -0.11 -0.13 -0.11 -0.05 0.08 0.13 5 6 -0.04 -0.04 0.06 -0.17 -0.01 -0.05 -0.06 -0.02 0.06 6 6 0.23 0.00 0.13 -0.13 0.02 0.02 -0.06 -0.08 -0.05 7 1 0.13 -0.01 0.07 0.51 0.18 0.22 0.30 0.02 -0.03 8 1 -0.09 -0.07 0.02 -0.11 -0.05 0.03 0.09 0.14 -0.04 9 1 -0.11 -0.06 0.04 -0.03 0.06 -0.04 -0.13 -0.10 0.09 10 1 0.60 0.06 0.26 -0.19 0.02 -0.01 -0.18 -0.18 -0.10 11 6 0.05 -0.08 -0.09 -0.03 -0.19 -0.07 0.14 0.04 -0.08 12 1 0.06 -0.24 -0.19 0.06 -0.32 0.00 0.13 -0.20 -0.27 13 6 -0.09 0.10 0.10 0.10 0.02 -0.08 -0.10 -0.12 0.00 14 1 0.02 0.21 0.05 0.17 0.01 -0.03 -0.35 -0.25 0.01 15 1 0.19 0.03 -0.14 -0.01 -0.11 -0.15 0.38 0.22 -0.13 16 1 -0.20 0.18 0.20 0.00 0.10 -0.14 0.10 -0.27 -0.14 17 8 0.04 0.10 -0.13 0.16 0.26 -0.04 0.02 0.01 0.00 18 16 0.01 0.03 -0.05 -0.19 -0.01 0.10 -0.02 -0.02 -0.03 19 8 -0.04 0.02 -0.07 0.19 -0.07 0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.4021 470.6803 512.1817 Red. masses -- 3.3258 2.9830 3.6199 Frc consts -- 0.3887 0.3894 0.5595 IR Inten -- 12.2382 7.9583 10.0331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.11 0.17 0.02 -0.08 0.08 0.03 2 6 -0.01 0.04 0.00 -0.07 0.02 -0.10 0.01 0.16 0.05 3 6 0.15 -0.08 0.17 -0.01 -0.05 -0.01 0.08 0.11 -0.12 4 6 0.15 -0.05 0.14 0.08 -0.13 0.12 0.02 -0.09 0.05 5 6 0.02 0.00 -0.09 -0.01 0.05 0.05 0.04 -0.10 0.14 6 6 0.09 0.03 -0.02 -0.12 0.05 0.02 0.00 -0.05 0.22 7 1 -0.10 -0.04 -0.07 0.44 0.24 0.13 -0.24 0.01 -0.19 8 1 -0.05 0.09 -0.08 -0.07 -0.05 -0.03 -0.02 0.10 0.08 9 1 -0.04 0.02 -0.13 -0.01 0.11 -0.02 0.01 -0.04 0.04 10 1 0.24 0.09 0.03 -0.20 -0.02 -0.02 0.02 -0.13 0.20 11 6 0.01 0.07 -0.01 -0.06 -0.03 -0.02 -0.01 -0.05 -0.03 12 1 0.18 -0.05 0.24 -0.09 0.04 -0.03 -0.27 0.13 -0.45 13 6 0.01 0.03 -0.05 0.00 0.01 0.00 0.14 0.00 -0.07 14 1 -0.23 0.23 -0.39 -0.19 0.26 -0.36 0.02 0.01 -0.14 15 1 -0.28 0.29 -0.42 -0.18 0.01 -0.13 0.24 -0.22 0.28 16 1 0.12 -0.06 0.09 0.18 -0.16 0.40 0.31 -0.14 0.04 17 8 -0.06 0.00 0.05 -0.08 -0.06 -0.11 -0.05 0.03 0.04 18 16 -0.14 -0.03 -0.05 0.09 -0.01 0.02 -0.04 -0.03 -0.10 19 8 0.05 0.01 0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.03 13 14 15 A A A Frequencies -- 562.0000 614.5767 618.2933 Red. masses -- 2.7351 1.8416 1.2961 Frc consts -- 0.5090 0.4098 0.2919 IR Inten -- 9.0264 6.3183 5.1558 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.08 0.11 0.00 -0.03 0.07 0.02 0.06 -0.02 2 6 -0.10 -0.04 0.06 -0.06 0.06 0.05 -0.02 0.03 -0.03 3 6 -0.05 -0.03 -0.02 -0.01 0.07 -0.07 0.05 -0.03 0.04 4 6 0.15 0.05 0.00 0.00 0.05 -0.06 0.03 -0.03 0.05 5 6 0.14 -0.06 -0.07 0.04 -0.10 -0.02 0.02 0.00 0.04 6 6 -0.06 -0.06 0.00 -0.04 -0.09 0.10 -0.02 0.00 0.02 7 1 0.32 -0.02 0.19 0.08 -0.04 -0.01 0.11 0.07 -0.03 8 1 -0.13 -0.06 0.07 0.00 0.02 0.12 -0.05 0.04 -0.05 9 1 0.14 -0.04 -0.08 0.05 -0.10 0.00 0.01 0.02 0.02 10 1 -0.24 0.02 -0.04 -0.12 -0.05 0.08 -0.02 -0.05 0.01 11 6 0.06 0.12 0.03 0.03 0.03 0.00 0.00 0.00 0.00 12 1 -0.21 0.48 -0.25 0.38 -0.27 0.52 0.03 -0.02 0.04 13 6 -0.03 0.02 0.04 0.04 0.01 -0.01 0.01 0.00 -0.01 14 1 0.12 0.07 0.07 0.03 0.01 -0.01 0.34 -0.29 0.47 15 1 0.16 -0.16 0.39 -0.28 0.29 -0.45 -0.07 0.05 -0.10 16 1 -0.14 0.11 0.10 0.09 -0.03 0.05 -0.34 0.32 -0.54 17 8 -0.02 0.05 -0.09 -0.03 -0.02 -0.07 -0.06 -0.01 -0.03 18 16 -0.07 -0.01 -0.02 0.02 0.01 0.01 0.00 -0.01 -0.01 19 8 0.02 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.4647 698.0362 751.3162 Red. masses -- 6.4437 3.5327 4.8003 Frc consts -- 1.5091 1.0142 1.5965 IR Inten -- 59.7306 47.3388 3.1194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 0.06 0.05 -0.03 0.03 0.05 -0.02 2 6 0.07 0.00 0.00 0.09 -0.11 -0.04 -0.04 0.02 -0.01 3 6 0.09 0.06 0.04 -0.10 -0.03 -0.09 0.21 -0.17 0.27 4 6 0.00 -0.02 0.07 0.03 -0.02 -0.01 -0.18 0.17 -0.28 5 6 -0.07 -0.04 -0.06 0.15 0.10 0.28 0.05 0.01 0.15 6 6 0.02 -0.02 0.05 0.04 0.03 0.00 -0.01 -0.04 0.06 7 1 -0.07 -0.02 -0.01 -0.27 -0.01 -0.04 0.13 0.05 -0.06 8 1 0.47 -0.05 0.25 0.09 -0.15 0.01 -0.08 0.05 -0.06 9 1 -0.04 -0.06 0.01 0.30 0.07 0.34 0.16 -0.04 0.23 10 1 0.25 0.07 0.13 -0.35 -0.26 -0.16 -0.25 -0.22 -0.05 11 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.02 12 1 -0.16 0.04 -0.33 0.14 -0.01 0.32 0.03 0.02 0.07 13 6 0.06 0.01 -0.04 -0.05 -0.03 0.03 0.02 0.01 -0.04 14 1 -0.05 -0.10 0.01 0.04 0.03 0.02 -0.20 0.22 -0.37 15 1 0.24 -0.05 0.17 -0.28 0.06 -0.20 0.21 -0.19 0.34 16 1 0.11 -0.03 -0.23 -0.07 -0.02 0.18 0.02 0.01 -0.02 17 8 0.10 -0.37 -0.26 0.09 -0.04 -0.03 -0.10 -0.03 -0.07 18 16 -0.12 0.15 0.12 -0.12 0.01 -0.05 0.01 -0.01 -0.02 19 8 0.00 0.09 -0.03 0.01 0.03 -0.02 -0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 821.3105 837.6038 864.4611 Red. masses -- 2.3192 3.9179 1.8656 Frc consts -- 0.9217 1.6195 0.8214 IR Inten -- 14.0278 3.1172 15.0971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.10 0.00 -0.09 0.20 -0.12 -0.07 -0.03 -0.03 2 6 -0.05 -0.10 0.00 0.08 -0.07 -0.16 -0.01 0.11 0.05 3 6 0.06 0.00 -0.09 -0.05 -0.08 0.00 -0.03 0.06 0.05 4 6 -0.02 0.06 0.05 0.06 0.08 -0.05 0.02 -0.07 -0.07 5 6 -0.07 0.08 0.14 -0.03 -0.14 -0.06 0.09 0.04 0.03 6 6 -0.07 -0.01 -0.07 -0.13 -0.09 0.18 -0.05 0.00 -0.06 7 1 0.51 0.06 0.33 0.35 0.25 -0.12 0.51 0.08 0.08 8 1 -0.12 -0.14 0.01 0.05 -0.12 -0.12 0.19 0.18 0.05 9 1 -0.06 -0.03 0.23 -0.04 -0.08 -0.12 0.33 0.07 0.11 10 1 0.52 0.03 0.12 0.42 -0.13 0.32 0.41 0.12 0.10 11 6 0.02 0.08 0.04 0.08 0.10 0.00 0.00 -0.09 -0.05 12 1 0.04 -0.03 -0.01 0.08 0.24 0.14 -0.02 0.13 0.12 13 6 0.12 0.00 -0.08 -0.07 -0.05 0.02 -0.05 0.03 0.06 14 1 0.20 0.07 -0.10 0.09 0.09 -0.03 -0.24 -0.10 0.09 15 1 0.13 0.20 -0.02 -0.02 0.01 0.05 -0.27 -0.27 0.00 16 1 0.12 0.00 -0.01 -0.22 0.07 0.18 0.06 -0.06 -0.07 17 8 0.00 0.00 0.00 0.11 -0.02 0.12 0.03 -0.03 0.02 18 16 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 932.0622 948.8333 966.8516 Red. masses -- 1.7883 1.5848 1.5878 Frc consts -- 0.9153 0.8406 0.8745 IR Inten -- 7.2840 9.8301 3.2046 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 0.06 -0.01 0.03 0.12 0.04 0.05 2 6 -0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 -0.02 0.00 3 6 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 -0.01 0.01 4 6 0.02 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 -0.01 5 6 -0.08 0.05 0.03 -0.12 0.02 0.05 0.06 -0.02 -0.01 6 6 -0.01 -0.02 -0.04 -0.03 -0.03 0.01 -0.14 -0.02 -0.05 7 1 -0.13 -0.10 -0.26 -0.30 -0.08 -0.03 -0.53 -0.09 -0.12 8 1 0.11 0.15 0.11 -0.09 -0.07 -0.03 -0.05 -0.03 -0.01 9 1 -0.12 -0.01 0.05 -0.26 -0.02 -0.01 0.26 0.00 0.09 10 1 0.18 -0.05 0.01 0.13 -0.10 0.05 0.63 0.19 0.23 11 6 0.03 0.00 -0.02 0.11 0.00 -0.08 -0.04 0.01 0.03 12 1 0.01 0.18 0.08 0.05 0.52 0.26 -0.01 -0.19 -0.09 13 6 -0.03 -0.12 -0.05 0.02 0.06 0.02 -0.01 0.01 0.01 14 1 0.47 0.26 -0.15 -0.21 -0.13 0.07 -0.06 -0.02 0.01 15 1 -0.11 -0.10 0.02 -0.37 -0.33 0.06 0.14 0.13 -0.02 16 1 -0.41 0.20 0.38 0.20 -0.09 -0.19 0.02 -0.01 -0.03 17 8 0.02 -0.03 -0.01 -0.03 0.01 -0.02 -0.03 0.02 -0.02 18 16 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1029.5972 1035.8030 1042.0154 Red. masses -- 1.3845 3.1577 1.4135 Frc consts -- 0.8647 1.9961 0.9043 IR Inten -- 15.0332 67.6953 131.9892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.05 0.00 -0.01 0.01 0.02 -0.01 2 6 0.03 -0.01 0.01 0.29 -0.08 0.07 -0.06 0.01 0.01 3 6 0.01 0.00 0.02 -0.03 0.06 -0.01 -0.02 0.01 -0.04 4 6 -0.03 0.03 -0.04 -0.02 0.00 0.02 0.00 0.01 -0.01 5 6 -0.01 -0.01 -0.01 0.04 -0.06 0.01 -0.01 0.01 -0.01 6 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 0.00 -0.01 7 1 0.01 0.02 0.04 0.09 0.11 0.44 -0.01 -0.01 -0.12 8 1 0.03 0.01 0.00 0.45 0.13 0.00 -0.09 -0.10 0.10 9 1 0.05 -0.04 0.06 -0.15 -0.06 -0.09 0.05 -0.03 0.06 10 1 -0.01 0.00 0.00 0.09 0.04 0.03 -0.02 -0.05 -0.03 11 6 0.09 -0.07 0.12 0.01 -0.02 -0.03 0.02 -0.02 0.04 12 1 -0.34 0.30 -0.49 0.03 0.05 0.08 -0.10 0.07 -0.16 13 6 -0.02 0.02 -0.04 0.02 -0.10 0.04 0.08 -0.05 0.12 14 1 0.10 -0.07 0.13 0.00 0.26 -0.33 -0.37 0.26 -0.45 15 1 -0.34 0.28 -0.50 -0.08 -0.10 0.02 -0.08 0.11 -0.15 16 1 0.08 -0.08 0.15 -0.32 0.20 -0.06 -0.28 0.27 -0.52 17 8 -0.02 0.01 -0.01 -0.20 0.08 -0.08 0.04 -0.01 0.02 18 16 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.8693 1074.0230 1091.9464 Red. masses -- 2.0637 2.3402 1.9703 Frc consts -- 1.3684 1.5905 1.3842 IR Inten -- 9.4727 138.4071 118.9765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 -0.10 -0.01 -0.03 0.08 0.01 -0.04 -0.01 2 6 -0.01 -0.02 0.15 -0.01 0.01 -0.12 0.03 -0.02 0.02 3 6 0.00 -0.02 0.00 0.01 0.03 0.02 -0.01 -0.01 -0.01 4 6 0.01 0.00 0.01 -0.03 0.01 0.03 0.00 0.00 -0.03 5 6 -0.01 -0.09 -0.03 -0.02 -0.06 -0.02 0.06 0.06 0.04 6 6 0.03 0.04 -0.09 0.01 0.04 0.01 -0.03 -0.04 0.03 7 1 0.00 0.13 -0.01 -0.14 0.02 0.32 0.11 -0.06 -0.20 8 1 -0.02 -0.44 0.61 0.10 0.26 -0.33 0.11 0.02 0.03 9 1 0.05 -0.35 0.27 0.23 -0.34 0.42 -0.45 0.44 -0.64 10 1 0.08 -0.28 -0.13 -0.16 0.39 0.03 0.11 -0.17 0.04 11 6 0.00 0.01 -0.01 0.03 -0.01 -0.02 -0.01 -0.01 0.03 12 1 0.03 0.00 0.04 0.00 0.13 0.05 -0.05 -0.06 -0.09 13 6 -0.01 0.03 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.01 14 1 -0.01 -0.08 0.10 0.10 0.08 -0.08 -0.05 -0.01 -0.01 15 1 0.02 -0.03 0.04 -0.10 -0.09 0.00 -0.01 0.08 -0.08 16 1 0.10 -0.07 0.06 -0.11 0.07 0.01 0.02 -0.01 -0.03 17 8 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 18 16 0.00 0.05 -0.02 0.00 0.09 -0.06 -0.01 0.09 -0.04 19 8 0.00 -0.10 0.05 -0.01 -0.17 0.10 0.00 -0.15 0.09 31 32 33 A A A Frequencies -- 1118.4860 1145.9342 1195.4644 Red. masses -- 1.7396 1.1680 1.4526 Frc consts -- 1.2822 0.9037 1.2231 IR Inten -- 52.2397 3.5865 5.8048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.01 0.00 0.02 2 6 0.08 -0.03 0.01 0.06 0.01 -0.03 -0.03 0.01 -0.01 3 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.12 -0.04 4 6 0.04 -0.02 0.00 -0.05 0.01 0.04 0.09 -0.02 -0.07 5 6 -0.14 0.10 -0.06 0.05 0.03 0.01 -0.04 0.00 0.04 6 6 0.02 -0.06 0.08 -0.01 -0.01 0.00 0.00 0.02 0.00 7 1 0.17 -0.10 -0.39 0.22 -0.09 -0.51 0.01 -0.01 -0.08 8 1 0.16 -0.04 0.08 -0.12 -0.30 0.22 0.71 0.30 0.06 9 1 0.73 0.29 0.21 -0.22 -0.21 0.10 -0.32 -0.31 0.18 10 1 -0.09 -0.08 0.03 -0.12 0.62 0.08 -0.04 0.10 0.00 11 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 12 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 13 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 14 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 -0.14 -0.08 0.05 15 1 0.12 0.07 0.03 -0.06 -0.06 0.01 0.15 0.14 -0.01 16 1 0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.11 -0.06 -0.12 17 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.03 0.01 18 16 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 34 35 36 A A A Frequencies -- 1198.5673 1225.4113 1257.9954 Red. masses -- 1.5086 2.2692 1.8272 Frc consts -- 1.2769 2.0076 1.7037 IR Inten -- 20.7367 13.9525 41.9448 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.03 -0.08 0.06 -0.01 -0.01 0.06 2 6 -0.10 -0.02 -0.13 0.13 0.21 -0.13 0.01 -0.02 -0.05 3 6 0.03 0.07 0.05 -0.02 -0.09 -0.02 0.01 0.04 0.02 4 6 -0.05 0.01 0.03 0.06 -0.01 -0.05 -0.01 0.00 0.02 5 6 0.02 0.00 0.00 -0.05 0.01 0.03 0.08 0.19 -0.13 6 6 0.00 -0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.04 0.07 7 1 -0.11 -0.01 0.16 -0.12 0.03 0.54 0.01 -0.02 -0.02 8 1 0.60 -0.30 0.58 -0.33 -0.45 0.35 0.01 -0.05 0.01 9 1 0.14 0.22 -0.16 -0.06 0.02 -0.01 -0.27 -0.47 0.34 10 1 -0.03 0.02 0.00 0.04 -0.13 -0.01 0.14 -0.61 0.00 11 6 0.01 -0.02 -0.02 -0.02 0.02 0.02 -0.02 -0.02 0.00 12 1 0.00 0.05 0.02 0.00 -0.02 -0.02 -0.02 -0.21 -0.13 13 6 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.00 -0.01 -0.01 14 1 0.15 0.07 -0.03 -0.23 -0.14 0.08 0.06 0.03 -0.01 15 1 -0.08 -0.07 0.01 0.13 0.12 -0.01 -0.17 -0.16 0.04 16 1 -0.03 0.02 0.02 -0.10 0.05 0.05 -0.02 0.01 0.01 17 8 -0.01 0.04 0.04 -0.01 -0.01 0.00 -0.01 0.01 0.00 18 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.3166 1312.7148 1330.4704 Red. masses -- 2.2611 2.4203 1.1565 Frc consts -- 2.2908 2.4573 1.2062 IR Inten -- 16.4826 0.1899 18.1682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 2 6 0.03 0.01 -0.09 -0.02 -0.08 -0.03 -0.02 -0.02 0.01 3 6 0.00 0.00 0.01 0.06 0.20 0.08 0.04 0.02 -0.01 4 6 -0.03 0.00 0.02 0.18 -0.03 -0.14 -0.04 -0.03 0.01 5 6 0.01 -0.13 0.02 -0.09 -0.03 0.08 0.03 0.03 -0.02 6 6 -0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 7 1 0.22 -0.13 -0.59 0.05 -0.05 -0.19 0.00 0.00 0.00 8 1 0.04 -0.02 -0.02 -0.14 -0.15 0.02 0.06 0.04 -0.02 9 1 0.09 0.03 -0.06 -0.16 -0.07 0.04 -0.05 -0.07 0.04 10 1 0.18 -0.60 -0.12 -0.05 0.12 0.00 0.01 -0.03 0.00 11 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.02 -0.04 -0.01 12 1 0.00 0.15 0.10 0.03 -0.42 -0.26 -0.05 0.43 0.28 13 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.04 0.00 -0.03 14 1 0.03 0.02 -0.01 -0.24 -0.17 0.06 -0.38 -0.29 0.08 15 1 0.08 0.06 -0.03 -0.14 -0.11 0.03 0.39 0.27 -0.10 16 1 0.01 -0.01 -0.03 -0.37 0.26 0.41 -0.28 0.23 0.33 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8189 1736.9471 1790.9392 Red. masses -- 1.4496 8.5739 9.7412 Frc consts -- 1.5584 15.2407 18.4087 IR Inten -- 40.2005 6.4284 6.5001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.21 0.37 0.40 0.00 0.01 0.00 2 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.02 0.00 -0.01 3 6 -0.01 0.09 0.07 0.00 0.01 0.00 -0.25 -0.07 0.13 4 6 0.07 -0.06 -0.08 0.00 -0.01 -0.01 0.29 0.54 0.12 5 6 -0.01 0.02 0.01 -0.02 0.03 0.03 -0.04 -0.03 0.01 6 6 0.00 -0.01 0.01 0.21 -0.44 -0.33 0.00 -0.02 0.00 7 1 0.00 0.00 0.00 -0.03 0.30 -0.12 0.00 0.01 0.00 8 1 -0.13 -0.10 0.03 0.02 0.16 -0.15 -0.02 -0.04 -0.01 9 1 -0.14 -0.11 0.06 0.03 0.16 -0.17 0.09 0.06 -0.03 10 1 -0.02 0.04 0.01 0.06 0.11 -0.29 0.00 0.01 0.01 11 6 -0.05 -0.06 0.00 0.00 0.01 0.00 -0.23 -0.44 -0.11 12 1 -0.05 0.32 0.22 0.00 -0.01 0.00 -0.23 -0.07 0.12 13 6 -0.06 -0.02 0.03 0.00 0.00 0.00 0.21 0.03 -0.13 14 1 0.42 0.33 -0.09 0.00 0.00 0.00 0.02 -0.12 -0.08 15 1 0.44 0.30 -0.12 0.00 0.01 0.00 0.11 -0.18 -0.18 16 1 0.21 -0.20 -0.27 0.00 0.00 0.00 0.08 0.11 0.01 17 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.4209 2705.5160 2720.2400 Red. masses -- 9.9231 1.0676 1.0705 Frc consts -- 19.0148 4.6042 4.6670 IR Inten -- 0.5110 55.5419 39.9135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.03 -0.03 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 3 6 0.54 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.09 0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.03 -0.05 -0.04 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 0.02 0.00 8 1 0.09 0.04 -0.03 -0.33 0.70 0.62 0.02 -0.03 -0.03 9 1 0.03 0.06 0.01 -0.02 0.03 0.03 -0.34 0.63 0.62 10 1 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.02 -0.10 11 6 -0.09 -0.20 -0.05 0.00 0.00 0.00 -0.02 0.01 0.02 12 1 -0.10 -0.03 0.05 0.00 0.00 0.00 0.16 0.06 -0.07 13 6 -0.42 -0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.10 0.18 0.18 0.03 -0.06 -0.06 0.01 -0.01 -0.01 15 1 0.01 -0.10 -0.07 0.00 0.00 0.00 0.07 -0.15 -0.14 16 1 -0.16 -0.22 -0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7048 2729.4033 2757.9032 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7990 4.8052 IR Inten -- 78.8313 75.9529 100.4040 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.06 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 0.45 -0.09 8 1 -0.03 0.07 0.06 -0.01 0.02 0.01 0.00 0.01 0.01 9 1 -0.03 0.06 0.06 0.10 -0.18 -0.18 -0.03 0.06 0.06 10 1 0.00 0.00 -0.01 -0.01 -0.01 0.04 -0.25 -0.14 0.83 11 6 0.01 0.00 -0.01 -0.06 0.02 0.05 0.00 0.00 0.00 12 1 -0.11 -0.04 0.05 0.60 0.25 -0.27 -0.02 -0.01 0.01 13 6 -0.02 -0.08 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 -0.25 0.43 0.43 -0.05 0.08 0.08 0.00 0.00 0.00 15 1 -0.03 0.07 0.06 0.20 -0.45 -0.40 0.00 0.00 0.00 16 1 0.47 0.54 0.01 0.08 0.09 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0110 2781.0354 2789.7435 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.5233 169.3758 124.3022 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.13 0.85 -0.17 -0.01 0.06 -0.01 0.01 -0.07 0.01 8 1 -0.02 0.04 0.04 -0.01 0.02 0.02 0.01 -0.01 -0.01 9 1 0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 0.03 0.03 10 1 0.13 0.07 -0.42 0.01 0.00 -0.03 -0.02 -0.01 0.05 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.02 -0.05 -0.01 12 1 0.03 0.01 -0.02 0.25 0.09 -0.12 0.52 0.18 -0.25 13 6 -0.01 0.00 0.00 0.05 0.00 -0.03 -0.02 0.00 0.02 14 1 0.02 -0.05 -0.05 -0.21 0.46 0.42 0.10 -0.22 -0.20 15 1 -0.01 0.02 0.02 -0.12 0.22 0.21 -0.24 0.44 0.42 16 1 0.05 0.06 0.00 -0.37 -0.48 -0.04 0.19 0.24 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1330.075561611.175551861.47392 X 0.99511 0.07537 -0.06387 Y -0.07202 0.99598 0.05320 Z 0.06762 -0.04834 0.99654 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06512 0.05376 0.04653 Rotational constants (GHZ): 1.35687 1.12014 0.96952 Zero-point vibrational energy 353112.0 (Joules/Mol) 84.39580 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.08 159.82 255.42 325.72 422.00 (Kelvin) 435.64 497.01 523.31 564.64 640.83 677.20 736.91 808.59 884.24 889.59 907.10 1004.32 1080.98 1181.68 1205.12 1243.77 1341.03 1365.16 1391.08 1481.36 1490.29 1499.23 1526.35 1545.28 1571.07 1609.25 1648.74 1720.00 1724.47 1763.09 1809.97 1886.69 1888.70 1914.25 1943.52 2499.08 2576.76 2594.72 3892.63 3913.81 3918.80 3927.00 3968.00 3989.74 4001.28 4013.81 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.485 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.452 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.401 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.114 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143983D-45 -45.841688 -105.554388 Total V=0 0.104903D+17 16.020790 36.889232 Vib (Bot) 0.235241D-59 -59.628487 -137.299665 Vib (Bot) 1 0.371194D+01 0.569601 1.311554 Vib (Bot) 2 0.184338D+01 0.265615 0.611601 Vib (Bot) 3 0.113234D+01 0.053979 0.124290 Vib (Bot) 4 0.871367D+00 -0.059799 -0.137692 Vib (Bot) 5 0.650811D+00 -0.186545 -0.429535 Vib (Bot) 6 0.627111D+00 -0.202655 -0.466631 Vib (Bot) 7 0.535674D+00 -0.271100 -0.624230 Vib (Bot) 8 0.502679D+00 -0.298709 -0.687803 Vib (Bot) 9 0.456665D+00 -0.340403 -0.783806 Vib (Bot) 10 0.386450D+00 -0.412907 -0.950753 Vib (Bot) 11 0.358157D+00 -0.445926 -1.026783 Vib (Bot) 12 0.317403D+00 -0.498389 -1.147584 Vib (Bot) 13 0.276013D+00 -0.559070 -1.287306 Vib (Bot) 14 0.239314D+00 -0.621031 -1.429977 Vib (Bot) 15 0.236949D+00 -0.625345 -1.439910 Vib (V=0) 0.171392D+03 2.233991 5.143955 Vib (V=0) 1 0.424546D+01 0.627925 1.445851 Vib (V=0) 2 0.240999D+01 0.382015 0.879621 Vib (V=0) 3 0.173782D+01 0.240005 0.552633 Vib (V=0) 4 0.150463D+01 0.177430 0.408547 Vib (V=0) 5 0.132070D+01 0.120806 0.278165 Vib (V=0) 6 0.130204D+01 0.114624 0.263932 Vib (V=0) 7 0.123277D+01 0.090881 0.209261 Vib (V=0) 8 0.120900D+01 0.082428 0.189797 Vib (V=0) 9 0.117716D+01 0.070835 0.163103 Vib (V=0) 10 0.113194D+01 0.053822 0.123930 Vib (V=0) 11 0.111504D+01 0.047291 0.108892 Vib (V=0) 12 0.109224D+01 0.038317 0.088228 Vib (V=0) 13 0.107112D+01 0.029840 0.068709 Vib (V=0) 14 0.105432D+01 0.022973 0.052897 Vib (V=0) 15 0.105330D+01 0.022554 0.051932 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714965D+06 5.854284 13.479988 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019920 0.000007904 0.000002036 2 6 0.000030840 -0.000006361 0.000009995 3 6 -0.000013975 0.000002552 -0.000007818 4 6 0.000005854 0.000011731 0.000004111 5 6 0.000018049 -0.000005137 -0.000008785 6 6 -0.000015608 -0.000001535 0.000004620 7 1 0.000005326 -0.000004340 -0.000007765 8 1 -0.000004677 0.000001346 0.000006636 9 1 -0.000003089 -0.000002815 -0.000001942 10 1 0.000005648 0.000003921 -0.000000998 11 6 -0.000013777 -0.000002715 0.000001940 12 1 -0.000001185 -0.000001681 -0.000000634 13 6 0.000017561 -0.000006176 -0.000006398 14 1 -0.000000879 -0.000000283 0.000000337 15 1 0.000002151 -0.000002475 -0.000003406 16 1 -0.000000925 0.000001133 0.000002864 17 8 -0.000016679 0.000004193 -0.000003460 18 16 0.000040977 0.000017864 0.000009257 19 8 -0.000035690 -0.000017125 -0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040977 RMS 0.000011497 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039549 RMS 0.000005575 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03560 0.03867 0.04373 0.04505 0.04940 Eigenvalues --- 0.05622 0.05752 0.08013 0.08482 0.08547 Eigenvalues --- 0.08719 0.09494 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14379 0.15113 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26106 0.26826 0.26916 0.27071 0.27924 Eigenvalues --- 0.28085 0.28589 0.30254 0.32568 0.34546 Eigenvalues --- 0.36375 0.43387 0.48702 0.64547 0.77300 Eigenvalues --- 0.78143 Angle between quadratic step and forces= 71.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00132564 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86195 -0.00001 0.00000 -0.00006 -0.00006 2.86189 R2 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R3 2.03988 0.00000 0.00000 0.00001 0.00001 2.03988 R4 2.88499 0.00001 0.00000 0.00005 0.00005 2.88504 R5 2.09456 0.00000 0.00000 0.00002 0.00002 2.09459 R6 2.72898 0.00000 0.00000 -0.00006 -0.00006 2.72892 R7 2.80503 0.00000 0.00000 -0.00001 -0.00001 2.80502 R8 2.51964 -0.00001 0.00000 -0.00002 -0.00002 2.51962 R9 2.85329 0.00000 0.00000 0.00001 0.00001 2.85330 R10 2.52333 0.00001 0.00000 0.00002 0.00002 2.52336 R11 2.82114 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R12 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 R13 3.55109 0.00001 0.00000 0.00007 0.00007 3.55116 R14 2.04664 0.00000 0.00000 0.00003 0.00003 2.04666 R15 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R16 2.04068 0.00000 0.00000 0.00002 0.00002 2.04070 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04477 0.00000 0.00000 -0.00001 -0.00001 2.04475 R19 3.21652 0.00000 0.00000 0.00004 0.00004 3.21656 R20 2.75117 0.00004 0.00000 0.00008 0.00008 2.75125 A1 2.00670 0.00000 0.00000 0.00000 0.00000 2.00670 A2 2.07726 0.00001 0.00000 0.00011 0.00011 2.07737 A3 2.19890 -0.00001 0.00000 -0.00010 -0.00010 2.19880 A4 1.89841 -0.00001 0.00000 -0.00032 -0.00032 1.89809 A5 2.00205 0.00000 0.00000 0.00011 0.00011 2.00216 A6 1.86363 0.00001 0.00000 0.00026 0.00026 1.86389 A7 1.99540 0.00000 0.00000 0.00002 0.00002 1.99541 A8 1.89121 0.00000 0.00000 0.00012 0.00012 1.89132 A9 1.80345 0.00000 0.00000 -0.00013 -0.00013 1.80332 A10 1.96111 0.00000 0.00000 -0.00005 -0.00005 1.96106 A11 2.13023 0.00000 0.00000 0.00002 0.00002 2.13025 A12 2.19184 0.00000 0.00000 0.00003 0.00003 2.19187 A13 1.96097 0.00000 0.00000 0.00007 0.00007 1.96104 A14 2.18231 0.00000 0.00000 -0.00005 -0.00005 2.18226 A15 2.13986 0.00000 0.00000 -0.00003 -0.00003 2.13983 A16 1.92237 0.00000 0.00000 0.00021 0.00021 1.92258 A17 1.97249 0.00000 0.00000 -0.00003 -0.00003 1.97246 A18 1.81559 0.00000 0.00000 -0.00019 -0.00019 1.81540 A19 1.98929 0.00000 0.00000 0.00005 0.00005 1.98935 A20 1.82964 0.00000 0.00000 -0.00013 -0.00013 1.82951 A21 1.92092 0.00000 0.00000 0.00006 0.00006 1.92098 A22 2.02633 0.00000 0.00000 0.00005 0.00005 2.02638 A23 2.18563 -0.00001 0.00000 -0.00010 -0.00010 2.18553 A24 2.07121 0.00000 0.00000 0.00004 0.00004 2.07125 A25 2.15406 0.00000 0.00000 0.00002 0.00002 2.15408 A26 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A27 1.97160 0.00000 0.00000 -0.00002 -0.00002 1.97159 A28 2.15652 0.00000 0.00000 0.00000 0.00000 2.15653 A29 2.15352 0.00000 0.00000 0.00002 0.00002 2.15355 A30 1.97307 0.00000 0.00000 -0.00003 -0.00003 1.97305 A31 2.03438 0.00000 0.00000 0.00008 0.00008 2.03446 A32 1.69174 0.00000 0.00000 -0.00002 -0.00002 1.69172 A33 1.86863 -0.00001 0.00000 -0.00001 -0.00001 1.86861 A34 1.94248 0.00000 0.00000 -0.00005 -0.00005 1.94242 D1 -0.92805 0.00000 0.00000 -0.00017 -0.00017 -0.92822 D2 3.09590 0.00000 0.00000 0.00000 0.00000 3.09590 D3 1.10941 0.00000 0.00000 -0.00006 -0.00006 1.10935 D4 2.23928 0.00000 0.00000 -0.00046 -0.00046 2.23882 D5 -0.01996 0.00000 0.00000 -0.00029 -0.00029 -0.02025 D6 -2.00645 0.00000 0.00000 -0.00035 -0.00035 -2.00680 D7 0.03652 0.00000 0.00000 -0.00021 -0.00021 0.03630 D8 -3.11191 0.00000 0.00000 -0.00017 -0.00017 -3.11209 D9 -3.13289 0.00000 0.00000 0.00010 0.00010 -3.13278 D10 0.00187 0.00000 0.00000 0.00014 0.00014 0.00201 D11 0.87869 0.00000 0.00000 0.00121 0.00121 0.87990 D12 -2.26645 0.00000 0.00000 0.00172 0.00172 -2.26472 D13 -3.14158 0.00000 0.00000 0.00110 0.00110 -3.14049 D14 -0.00353 0.00000 0.00000 0.00160 0.00160 -0.00193 D15 -1.14106 0.00000 0.00000 0.00102 0.00102 -1.14004 D16 1.99700 0.00000 0.00000 0.00153 0.00153 1.99852 D17 -1.04361 0.00001 0.00000 0.00081 0.00081 -1.04280 D18 0.99863 0.00000 0.00000 0.00063 0.00063 0.99926 D19 3.12178 0.00000 0.00000 0.00064 0.00064 3.12242 D20 -0.00061 0.00000 0.00000 -0.00165 -0.00165 -0.00226 D21 3.13000 0.00000 0.00000 -0.00203 -0.00203 3.12798 D22 -3.13851 -0.00001 0.00000 -0.00218 -0.00218 -3.14070 D23 -0.00790 -0.00001 0.00000 -0.00256 -0.00256 -0.01046 D24 -0.00769 0.00000 0.00000 -0.00039 -0.00039 -0.00808 D25 -3.13602 0.00000 0.00000 -0.00033 -0.00033 -3.13635 D26 3.12988 0.00000 0.00000 0.00019 0.00019 3.13007 D27 0.00154 0.00000 0.00000 0.00025 0.00025 0.00180 D28 -0.87403 0.00000 0.00000 0.00121 0.00121 -0.87282 D29 -3.12139 0.00000 0.00000 0.00099 0.00099 -3.12040 D30 1.07863 0.00000 0.00000 0.00105 0.00105 1.07968 D31 2.27823 0.00000 0.00000 0.00158 0.00158 2.27981 D32 0.03087 0.00000 0.00000 0.00135 0.00135 0.03223 D33 -2.05229 0.00000 0.00000 0.00142 0.00142 -2.05088 D34 -0.00922 0.00000 0.00000 0.00005 0.00005 -0.00917 D35 -3.13180 0.00000 0.00000 0.00002 0.00002 -3.13177 D36 3.12032 0.00000 0.00000 -0.00036 -0.00036 3.11996 D37 -0.00226 0.00000 0.00000 -0.00039 -0.00039 -0.00265 D38 0.88555 0.00000 0.00000 -0.00015 -0.00015 0.88540 D39 -2.24968 0.00000 0.00000 -0.00019 -0.00019 -2.24987 D40 3.12372 0.00000 0.00000 0.00003 0.00003 3.12375 D41 -0.01150 0.00000 0.00000 -0.00001 -0.00001 -0.01152 D42 -1.05799 0.00000 0.00000 0.00004 0.00004 -1.05795 D43 2.08996 0.00000 0.00000 0.00000 0.00000 2.08997 D44 -1.08144 0.00000 0.00000 0.00042 0.00042 -1.08102 D45 0.92281 0.00000 0.00000 0.00035 0.00035 0.92316 D46 0.93754 0.00000 0.00000 0.00052 0.00052 0.93807 D47 2.94180 0.00000 0.00000 0.00045 0.00045 2.94225 D48 3.08381 0.00000 0.00000 0.00054 0.00054 3.08435 D49 -1.19512 0.00000 0.00000 0.00047 0.00047 -1.19465 D50 0.06311 -0.00001 0.00000 -0.00093 -0.00093 0.06218 D51 -1.88095 0.00000 0.00000 -0.00089 -0.00089 -1.88183 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:58:38 2018.