Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8712. 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 29-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.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 -3.43747 0.28399 0.55926 C -4.34886 1.37144 0.55694 H -1.34253 -0.30102 0.60204 C -2.04098 0.54918 0.60028 C -3.84037 2.69894 0.59577 C -2.48714 2.92695 0.63495 C -1.57791 1.84115 0.63716 H -4.55403 3.53646 0.59366 H -2.09203 3.95307 0.66475 H -0.49841 2.04982 0.66896 O -5.9724 -0.3354 0.61015 S -5.00074 -1.36544 0.61506 O -5.79225 -2.83045 0.4879 C -5.632 0.99812 0.04222 H -5.53907 1.97268 -0.38964 H -6.6082 0.88745 0.46611 C -3.70835 -1.04219 0.05182 H -3.25059 -1.46334 -0.81881 H -3.35651 -1.55436 0.92291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4189 estimate D2E/DX2 ! ! R2 R(1,4) 1.422 estimate D2E/DX2 ! ! R3 R(1,17) 1.4456 estimate D2E/DX2 ! ! R4 R(2,5) 1.4221 estimate D2E/DX2 ! ! R5 R(2,14) 1.432 estimate D2E/DX2 ! ! R6 R(3,4) 1.1003 estimate D2E/DX2 ! ! R7 R(4,7) 1.3729 estimate D2E/DX2 ! ! R8 R(5,6) 1.3729 estimate D2E/DX2 ! ! R9 R(5,8) 1.1003 estimate D2E/DX2 ! ! R10 R(6,7) 1.4162 estimate D2E/DX2 ! ! R11 R(6,9) 1.1 estimate D2E/DX2 ! ! R12 R(7,10) 1.0999 estimate D2E/DX2 ! ! R13 R(11,12) 1.416 estimate D2E/DX2 ! ! R14 R(11,14) 1.4889 estimate D2E/DX2 ! ! R15 R(12,13) 1.67 estimate D2E/DX2 ! ! R16 R(12,17) 1.4464 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.2037 estimate D2E/DX2 ! ! A2 A(2,1,17) 125.6044 estimate D2E/DX2 ! ! A3 A(4,1,17) 111.4223 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.0596 estimate D2E/DX2 ! ! A5 A(1,2,14) 112.1072 estimate D2E/DX2 ! ! A6 A(5,2,14) 124.9982 estimate D2E/DX2 ! ! A7 A(1,4,3) 118.6409 estimate D2E/DX2 ! ! A8 A(1,4,7) 120.4968 estimate D2E/DX2 ! ! A9 A(3,4,7) 120.8623 estimate D2E/DX2 ! ! A10 A(2,5,6) 120.5491 estimate D2E/DX2 ! ! A11 A(2,5,8) 118.5913 estimate D2E/DX2 ! ! A12 A(6,5,8) 120.8596 estimate D2E/DX2 ! ! A13 A(5,6,7) 120.3669 estimate D2E/DX2 ! ! A14 A(5,6,9) 120.6492 estimate D2E/DX2 ! ! A15 A(7,6,9) 118.9839 estimate D2E/DX2 ! ! A16 A(4,7,6) 120.3239 estimate D2E/DX2 ! ! A17 A(4,7,10) 120.685 estimate D2E/DX2 ! ! A18 A(6,7,10) 118.991 estimate D2E/DX2 ! ! A19 A(12,11,14) 119.7331 estimate D2E/DX2 ! ! A20 A(11,12,13) 108.2179 estimate D2E/DX2 ! ! A21 A(11,12,17) 116.6934 estimate D2E/DX2 ! ! A22 A(13,12,17) 126.1503 estimate D2E/DX2 ! ! A23 A(2,14,11) 107.5322 estimate D2E/DX2 ! ! A24 A(2,14,15) 80.2016 estimate D2E/DX2 ! ! A25 A(2,14,16) 134.5914 estimate D2E/DX2 ! ! A26 A(11,14,16) 63.1057 estimate D2E/DX2 ! ! A27 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A28 A(1,17,12) 103.6374 estimate D2E/DX2 ! ! A29 A(1,17,18) 124.5098 estimate D2E/DX2 ! ! A30 A(1,17,19) 95.2637 estimate D2E/DX2 ! ! A31 A(12,17,18) 127.6734 estimate D2E/DX2 ! ! A32 A(12,17,19) 82.5197 estimate D2E/DX2 ! ! A33 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! A34 L(11,14,15,2,-1) 187.7338 estimate D2E/DX2 ! ! A35 L(11,14,15,2,-2) 183.032 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -0.0008 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 159.0558 estimate D2E/DX2 ! ! D3 D(17,1,2,5) -156.1895 estimate D2E/DX2 ! ! D4 D(17,1,2,14) 2.8671 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 179.9818 estimate D2E/DX2 ! ! D6 D(2,1,4,7) -0.0042 estimate D2E/DX2 ! ! D7 D(17,1,4,3) -20.6654 estimate D2E/DX2 ! ! D8 D(17,1,4,7) 159.3486 estimate D2E/DX2 ! ! D9 D(2,1,17,12) -46.9578 estimate D2E/DX2 ! ! D10 D(2,1,17,18) 111.4766 estimate D2E/DX2 ! ! D11 D(2,1,17,19) -130.517 estimate D2E/DX2 ! ! D12 D(4,1,17,12) 155.2868 estimate D2E/DX2 ! ! D13 D(4,1,17,18) -46.2788 estimate D2E/DX2 ! ! D14 D(4,1,17,19) 71.7277 estimate D2E/DX2 ! ! D15 D(1,2,5,6) 0.0014 estimate D2E/DX2 ! ! D16 D(1,2,5,8) 179.9984 estimate D2E/DX2 ! ! D17 D(14,2,5,6) -156.1531 estimate D2E/DX2 ! ! D18 D(14,2,5,8) 23.8438 estimate D2E/DX2 ! ! D19 D(1,2,14,11) 42.2835 estimate D2E/DX2 ! ! D20 D(1,2,14,15) -140.7485 estimate D2E/DX2 ! ! D21 D(1,2,14,16) 111.5083 estimate D2E/DX2 ! ! D22 D(5,2,14,11) -160.1382 estimate D2E/DX2 ! ! D23 D(5,2,14,15) 16.8298 estimate D2E/DX2 ! ! D24 D(5,2,14,16) -90.9134 estimate D2E/DX2 ! ! D25 D(1,4,7,6) 0.0084 estimate D2E/DX2 ! ! D26 D(1,4,7,10) 179.9987 estimate D2E/DX2 ! ! D27 D(3,4,7,6) -179.9773 estimate D2E/DX2 ! ! D28 D(3,4,7,10) 0.013 estimate D2E/DX2 ! ! D29 D(2,5,6,7) 0.0027 estimate D2E/DX2 ! ! D30 D(2,5,6,9) 179.9839 estimate D2E/DX2 ! ! D31 D(8,5,6,7) -179.9941 estimate D2E/DX2 ! ! D32 D(8,5,6,9) -0.013 estimate D2E/DX2 ! ! D33 D(5,6,7,4) -0.0078 estimate D2E/DX2 ! ! D34 D(5,6,7,10) -179.9982 estimate D2E/DX2 ! ! D35 D(9,6,7,4) -179.9892 estimate D2E/DX2 ! ! D36 D(9,6,7,10) 0.0203 estimate D2E/DX2 ! ! D37 D(14,11,12,13) -149.4043 estimate D2E/DX2 ! ! D38 D(14,11,12,17) -0.0195 estimate D2E/DX2 ! ! D39 D(12,11,14,2) -45.9346 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -177.64 estimate D2E/DX2 ! ! D41 D(11,12,17,1) 42.174 estimate D2E/DX2 ! ! D42 D(11,12,17,18) -115.3269 estimate D2E/DX2 ! ! D43 D(11,12,17,19) 135.8064 estimate D2E/DX2 ! ! D44 D(13,12,17,1) -174.6302 estimate D2E/DX2 ! ! D45 D(13,12,17,18) 27.8689 estimate D2E/DX2 ! ! D46 D(13,12,17,19) -80.9977 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.437467 0.283990 0.559259 2 6 0 -4.348860 1.371438 0.556938 3 1 0 -1.342534 -0.301017 0.602042 4 6 0 -2.040982 0.549183 0.600284 5 6 0 -3.840369 2.698936 0.595772 6 6 0 -2.487144 2.926955 0.634951 7 6 0 -1.577908 1.841146 0.637158 8 1 0 -4.554030 3.536463 0.593656 9 1 0 -2.092032 3.953072 0.664755 10 1 0 -0.498406 2.049822 0.668963 11 8 0 -5.972398 -0.335404 0.610149 12 16 0 -5.000735 -1.365443 0.615057 13 8 0 -5.792251 -2.830450 0.487897 14 6 0 -5.631999 0.998125 0.042221 15 1 0 -5.539073 1.972683 -0.389637 16 1 0 -6.608200 0.887449 0.466110 17 6 0 -3.708353 -1.042194 0.051819 18 1 0 -3.250589 -1.463340 -0.818807 19 1 0 -3.356514 -1.554364 0.922905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418868 0.000000 3 H 2.175502 3.440514 0.000000 4 C 1.422034 2.450364 1.100306 0.000000 5 C 2.448597 1.422083 3.903709 2.803436 0.000000 6 C 2.809645 2.427284 3.425058 2.419517 1.372861 7 C 2.426677 2.811625 2.155342 1.372941 2.419968 8 H 3.438965 2.175035 5.004002 3.903755 1.100349 9 H 3.909410 3.430704 4.320065 3.404883 2.152742 10 H 3.430492 3.911361 2.498695 2.153178 3.405205 11 O 2.610003 2.356272 4.629999 4.029718 3.708500 12 S 2.273225 2.814043 3.809935 3.525074 4.226819 13 O 3.905104 4.443423 5.119672 5.050403 5.864776 14 C 2.365013 1.432041 4.516711 3.661746 2.531623 15 H 2.858117 1.635270 4.874842 3.904220 2.093817 16 H 3.228991 2.312382 5.399830 4.581692 3.310466 17 C 1.445559 2.547748 2.539525 2.369266 3.782773 18 H 2.233194 3.336891 2.647731 2.743578 4.435473 19 H 1.875723 3.111109 2.393730 2.501922 4.293215 6 7 8 9 10 6 C 0.000000 7 C 1.416225 0.000000 8 H 2.155279 3.425389 0.000000 9 H 1.099963 2.173779 2.498010 0.000000 10 H 2.173843 1.099946 4.320169 2.482342 0.000000 11 O 4.773950 4.904043 4.123517 5.783706 5.971378 12 S 4.974255 4.690250 4.922264 6.062147 5.651363 13 O 6.640262 6.293392 6.487061 7.729106 7.202405 14 C 3.736553 4.183334 2.812341 4.653023 5.277560 15 H 3.357781 4.094195 2.093462 4.112879 5.151204 16 H 4.601217 5.122756 3.354572 5.461984 6.222687 17 C 4.193512 3.632502 4.687522 5.285912 4.499465 18 H 4.687319 3.979614 5.356496 5.734173 4.704283 19 H 4.573941 3.843771 5.240131 5.656625 4.606888 11 12 13 14 15 11 O 0.000000 12 S 1.416027 0.000000 13 O 2.504527 1.670004 0.000000 14 C 1.488863 2.512585 3.857758 0.000000 15 H 2.552373 3.527364 4.889197 1.070000 0.000000 16 H 1.385771 2.771579 3.806445 1.070000 1.747303 17 C 2.436635 1.446368 2.780406 2.804177 3.554702 18 H 3.274508 2.264632 3.168045 3.531471 4.150614 19 H 2.902849 1.683427 2.783962 3.531095 4.350447 16 17 18 19 16 H 0.000000 17 C 3.507745 0.000000 18 H 4.295436 1.070000 0.000000 19 H 4.092014 1.070000 1.747303 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 -0.462482 -0.527003 -0.042592 2 6 0 -0.799262 0.851082 -0.068029 3 1 0 -1.231892 -2.561740 -0.016902 4 6 0 -1.503548 -1.495674 -0.036374 5 6 0 -2.170700 1.226757 -0.086659 6 6 0 -3.156170 0.270957 -0.080130 7 6 0 -2.819431 -1.104416 -0.054647 8 1 0 -2.423133 2.297579 -0.106313 9 1 0 -4.217468 0.559687 -0.094248 10 1 0 -3.627155 -1.851036 -0.049924 11 8 0 1.535767 1.146428 -0.179502 12 16 0 1.790563 -0.246262 -0.154501 13 8 0 3.442224 -0.473189 -0.057368 14 6 0 0.272124 1.676484 0.402699 15 1 0 -0.558763 2.189794 0.839781 16 1 0 0.929853 2.386357 -0.053780 17 6 0 0.777447 -1.081340 0.452310 18 1 0 0.864769 -1.677277 1.336694 19 1 0 0.962994 -1.690179 -0.407798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6959891 0.7256440 0.5832607 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 346.7975317833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.352892506954 A.U. after 25 cycles NFock= 24 Conv=0.94D-08 -V/T= 1.0102 ********************************************************************** 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 -- -1.28798 -1.15039 -1.12304 -1.04099 -0.98793 Alpha occ. eigenvalues -- -0.91174 -0.89959 -0.83349 -0.80222 -0.70909 Alpha occ. eigenvalues -- -0.69228 -0.65820 -0.64748 -0.60251 -0.58365 Alpha occ. eigenvalues -- -0.55278 -0.54379 -0.52787 -0.51091 -0.49975 Alpha occ. eigenvalues -- -0.48452 -0.46655 -0.44863 -0.41199 -0.37846 Alpha occ. eigenvalues -- -0.36521 -0.35741 -0.33199 -0.27398 Alpha virt. eigenvalues -- -0.02390 -0.01634 -0.00286 0.01299 0.06763 Alpha virt. eigenvalues -- 0.07109 0.10295 0.10725 0.12353 0.13598 Alpha virt. eigenvalues -- 0.14918 0.15412 0.15822 0.16067 0.17354 Alpha virt. eigenvalues -- 0.17809 0.18395 0.19060 0.19213 0.20211 Alpha virt. eigenvalues -- 0.20763 0.20919 0.21771 0.26100 0.27333 Alpha virt. eigenvalues -- 0.28313 0.29270 0.30997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.098341 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.842767 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856675 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.087803 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.288158 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.038013 7 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.226063 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.834278 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854526 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841324 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.394542 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.659979 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.831214 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.504786 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.739418 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.721090 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.688347 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.754491 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.738187 Mulliken charges: 1 1 C -0.098341 2 C 0.157233 3 H 0.143325 4 C -0.087803 5 C -0.288158 6 C -0.038013 7 C -0.226063 8 H 0.165722 9 H 0.145474 10 H 0.158676 11 O -0.394542 12 S 1.340021 13 O -0.831214 14 C -0.504786 15 H 0.260582 16 H 0.278910 17 C -0.688347 18 H 0.245509 19 H 0.261813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.098341 2 C 0.157233 4 C 0.055522 5 C -0.122436 6 C 0.107461 7 C -0.067386 11 O -0.394542 12 S 1.340021 13 O -0.831214 14 C 0.034706 17 C -0.181025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.5916 Y= -0.2956 Z= 0.3371 Tot= 6.6068 N-N= 3.467975317833D+02 E-N=-6.201141846610D+02 KE=-3.460625579218D+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 0.058099381 0.094470324 -0.022443667 2 6 0.069689586 -0.025638006 0.020386116 3 1 -0.001030108 0.005185998 -0.001015579 4 6 0.001905765 -0.003365751 0.009408332 5 6 -0.009252331 0.004088104 0.012567433 6 6 0.012469932 0.002310634 0.003295294 7 6 0.009014053 0.013386470 0.004361765 8 1 0.003918485 -0.003067741 -0.000103396 9 1 -0.001743742 -0.004157376 -0.000905787 10 1 -0.005302535 -0.000944244 -0.000827561 11 8 -0.055721503 0.036745854 -0.031307126 12 16 -0.279196005 -0.284089846 0.126287366 13 8 0.067775804 0.091405163 -0.012701281 14 6 -0.012346441 0.039417932 0.037544340 15 1 -0.051767519 0.004227713 -0.081398606 16 1 -0.070525588 0.074756450 0.020161797 17 6 0.171650948 0.007038849 -0.099170450 18 1 0.016591669 0.004906643 -0.026994462 19 1 0.075770150 -0.056677170 0.042855471 ------------------------------------------------------------------- Cartesian Forces: Max 0.284089846 RMS 0.071005134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.290455198 RMS 0.045232863 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01768 0.01949 0.01973 0.02028 0.02053 Eigenvalues --- 0.02129 0.02159 0.02181 0.02208 0.02306 Eigenvalues --- 0.02358 0.04156 0.05480 0.05616 0.06191 Eigenvalues --- 0.08476 0.09094 0.09602 0.10470 0.14280 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18973 Eigenvalues --- 0.20557 0.21719 0.22000 0.22333 0.23052 Eigenvalues --- 0.23748 0.32156 0.33644 0.33648 0.33686 Eigenvalues --- 0.33688 0.36686 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37323 0.39702 0.39757 0.39856 Eigenvalues --- 0.41902 0.42633 0.48478 0.49800 0.90588 Eigenvalues --- 1.06650 RFO step: Lambda=-2.76514908D-01 EMin= 1.76849222D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.04816499 RMS(Int)= 0.00140193 Iteration 2 RMS(Cart)= 0.00128816 RMS(Int)= 0.00020688 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00020687 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68127 0.04343 0.00000 0.02211 0.02180 2.70307 R2 2.68725 0.00992 0.00000 0.00713 0.00711 2.69436 R3 2.73171 0.09684 0.00000 0.07075 0.07068 2.80239 R4 2.68735 0.01079 0.00000 0.00659 0.00658 2.69393 R5 2.70617 0.11946 0.00000 0.07742 0.07720 2.78337 R6 2.07928 -0.00466 0.00000 -0.00371 -0.00371 2.07557 R7 2.59448 0.00365 0.00000 0.00314 0.00314 2.59763 R8 2.59433 0.00767 0.00000 0.00463 0.00465 2.59898 R9 2.07936 -0.00488 0.00000 -0.00388 -0.00388 2.07548 R10 2.67628 -0.01194 0.00000 -0.00749 -0.00745 2.66883 R11 2.07863 -0.00453 0.00000 -0.00360 -0.00360 2.07503 R12 2.07860 -0.00541 0.00000 -0.00430 -0.00430 2.07430 R13 2.67590 0.13878 0.00000 0.05202 0.05230 2.72820 R14 2.81354 0.08346 0.00000 0.06210 0.06220 2.87575 R15 3.15585 -0.11134 0.00000 -0.08055 -0.08055 3.07530 R16 2.73324 0.29046 0.00000 0.11946 0.11962 2.85286 R17 2.02201 0.03221 0.00000 0.02421 0.02421 2.04622 R18 2.02201 0.06460 0.00000 0.04855 0.04855 2.07056 R19 2.02201 0.02713 0.00000 0.02039 0.02039 2.04240 R20 2.02201 0.08693 0.00000 0.06534 0.06534 2.08735 A1 2.08050 0.00225 0.00000 0.00120 0.00127 2.08176 A2 2.19221 -0.00055 0.00000 -0.00619 -0.00634 2.18587 A3 1.94469 -0.00135 0.00000 0.00683 0.00693 1.95161 A4 2.07798 -0.02787 0.00000 -0.01775 -0.01760 2.06038 A5 1.95664 0.05929 0.00000 0.04082 0.04045 1.99709 A6 2.18163 -0.03090 0.00000 -0.02107 -0.02075 2.16088 A7 2.07068 -0.00138 0.00000 -0.00035 -0.00030 2.07037 A8 2.10307 0.00788 0.00000 0.00642 0.00633 2.10939 A9 2.10944 -0.00650 0.00000 -0.00607 -0.00602 2.10342 A10 2.10398 0.01795 0.00000 0.01303 0.01296 2.11694 A11 2.06981 -0.00795 0.00000 -0.00536 -0.00534 2.06447 A12 2.10940 -0.01000 0.00000 -0.00766 -0.00763 2.10177 A13 2.10080 0.00347 0.00000 0.00122 0.00120 2.10200 A14 2.10573 -0.00189 0.00000 -0.00078 -0.00077 2.10495 A15 2.07666 -0.00158 0.00000 -0.00044 -0.00043 2.07623 A16 2.10005 -0.00366 0.00000 -0.00412 -0.00416 2.09589 A17 2.10635 0.00190 0.00000 0.00214 0.00216 2.10851 A18 2.07679 0.00176 0.00000 0.00198 0.00200 2.07878 A19 2.08974 0.04187 0.00000 0.04093 0.04086 2.13060 A20 1.88876 0.05385 0.00000 0.03865 0.03833 1.92708 A21 2.03668 -0.05028 0.00000 -0.02371 -0.02383 2.01285 A22 2.20174 -0.01509 0.00000 -0.02684 -0.02690 2.17484 A23 1.87679 -0.01598 0.00000 -0.01561 -0.01572 1.86108 A24 1.39978 0.07388 0.00000 0.09512 0.09511 1.49489 A25 2.34906 0.00209 0.00000 -0.00556 -0.00612 2.34294 A26 1.10140 0.03737 0.00000 0.05993 0.06026 1.16166 A27 1.91063 -0.04667 0.00000 -0.05332 -0.05352 1.85711 A28 1.80881 0.00285 0.00000 0.01903 0.01885 1.82767 A29 2.17311 -0.02345 0.00000 -0.03551 -0.03563 2.13748 A30 1.66267 0.02176 0.00000 0.02687 0.02623 1.68889 A31 2.22832 0.00757 0.00000 0.00037 -0.00026 2.22806 A32 1.44024 0.04301 0.00000 0.05562 0.05527 1.49551 A33 1.91063 -0.02131 0.00000 -0.02572 -0.02574 1.88489 A34 3.27657 0.05790 0.00000 0.07951 0.07939 3.35596 A35 3.19451 -0.04432 0.00000 -0.08704 -0.08721 3.10730 D1 -0.00001 0.00333 0.00000 0.00160 0.00162 0.00161 D2 2.77605 -0.00115 0.00000 0.00283 0.00309 2.77914 D3 -2.72602 0.00251 0.00000 -0.00564 -0.00569 -2.73171 D4 0.05004 -0.00196 0.00000 -0.00441 -0.00422 0.04582 D5 3.14128 -0.00076 0.00000 -0.00052 -0.00055 3.14073 D6 -0.00007 -0.00296 0.00000 -0.00131 -0.00135 -0.00143 D7 -0.36068 -0.00001 0.00000 0.00298 0.00301 -0.35767 D8 2.78116 -0.00222 0.00000 0.00219 0.00220 2.78336 D9 -0.81957 0.02466 0.00000 0.03105 0.03137 -0.78820 D10 1.94563 -0.00421 0.00000 -0.00591 -0.00542 1.94021 D11 -2.27795 -0.02496 0.00000 -0.03382 -0.03388 -2.31183 D12 2.71027 0.02317 0.00000 0.02517 0.02541 2.73567 D13 -0.80772 -0.00570 0.00000 -0.01179 -0.01138 -0.81910 D14 1.25188 -0.02644 0.00000 -0.03971 -0.03984 1.21205 D15 0.00003 -0.00110 0.00000 -0.00043 -0.00043 -0.00041 D16 3.14156 0.00281 0.00000 0.00316 0.00317 -3.13845 D17 -2.72539 -0.01614 0.00000 -0.01570 -0.01578 -2.74117 D18 0.41615 -0.01223 0.00000 -0.01211 -0.01218 0.40398 D19 0.73799 -0.00781 0.00000 -0.03419 -0.03445 0.70354 D20 -2.45652 0.03651 0.00000 0.05285 0.05276 -2.40376 D21 1.94619 0.02967 0.00000 0.03561 0.03535 1.98154 D22 -2.79494 -0.01011 0.00000 -0.03085 -0.03096 -2.82590 D23 0.29374 0.03421 0.00000 0.05619 0.05625 0.34998 D24 -1.58674 0.02738 0.00000 0.03896 0.03884 -1.54790 D25 0.00015 0.00032 0.00000 -0.00016 -0.00015 0.00000 D26 3.14157 0.00149 0.00000 0.00099 0.00100 -3.14062 D27 -3.14120 -0.00193 0.00000 -0.00097 -0.00097 3.14102 D28 0.00023 -0.00076 0.00000 0.00018 0.00018 0.00040 D29 0.00005 -0.00156 0.00000 -0.00105 -0.00107 -0.00102 D30 3.14131 0.00059 0.00000 0.00025 0.00025 3.14156 D31 -3.14149 -0.00556 0.00000 -0.00472 -0.00475 3.13694 D32 -0.00023 -0.00340 0.00000 -0.00343 -0.00344 -0.00367 D33 -0.00014 0.00198 0.00000 0.00136 0.00137 0.00124 D34 -3.14156 0.00082 0.00000 0.00023 0.00025 -3.14131 D35 -3.14140 -0.00014 0.00000 0.00009 0.00008 -3.14132 D36 0.00035 -0.00130 0.00000 -0.00104 -0.00105 -0.00069 D37 -2.60760 0.03299 0.00000 0.03946 0.03980 -2.56780 D38 -0.00034 0.01270 0.00000 0.01351 0.01296 0.01262 D39 -0.80171 0.03683 0.00000 0.03870 0.03838 -0.76333 D40 -3.10040 0.02921 0.00000 0.04045 0.03996 -3.06044 D41 0.73607 -0.02796 0.00000 -0.03238 -0.03255 0.70353 D42 -2.01283 0.01140 0.00000 0.01658 0.01694 -1.99589 D43 2.37027 0.00434 0.00000 0.00629 0.00658 2.37685 D44 -3.04787 -0.03211 0.00000 -0.04101 -0.04121 -3.08908 D45 0.48640 0.00725 0.00000 0.00795 0.00829 0.49469 D46 -1.41368 0.00019 0.00000 -0.00234 -0.00208 -1.41575 Item Value Threshold Converged? Maximum Force 0.290455 0.000450 NO RMS Force 0.045233 0.000300 NO Maximum Displacement 0.181347 0.001800 NO RMS Displacement 0.048110 0.001200 NO Predicted change in Energy=-1.176481D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.413788 0.286234 0.575709 2 6 0 -4.342520 1.374109 0.569597 3 1 0 -1.312058 -0.280118 0.616068 4 6 0 -2.015613 0.563292 0.610866 5 6 0 -3.821311 2.700687 0.597263 6 6 0 -2.466541 2.935371 0.629450 7 6 0 -1.553768 1.857722 0.637103 8 1 0 -4.531049 3.538854 0.595721 9 1 0 -2.077351 3.961927 0.650520 10 1 0 -0.477151 2.070082 0.663242 11 8 0 -6.016140 -0.347967 0.611564 12 16 0 -5.053584 -1.423878 0.624894 13 8 0 -5.799793 -2.855659 0.421084 14 6 0 -5.680556 1.029750 0.059211 15 1 0 -5.635038 1.977459 -0.462569 16 1 0 -6.678296 0.971348 0.508264 17 6 0 -3.692482 -1.079658 0.069901 18 1 0 -3.221890 -1.476669 -0.818376 19 1 0 -3.290916 -1.625835 0.941981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430402 0.000000 3 H 2.177075 3.452872 0.000000 4 C 1.425795 2.464472 1.098343 0.000000 5 C 2.448698 1.425564 3.896396 2.798069 0.000000 6 C 2.813910 2.441396 3.416487 2.414631 1.375323 7 C 2.435779 2.831179 2.151564 1.374605 2.419489 8 H 3.439216 2.173096 4.994684 3.896360 1.098296 9 H 3.911825 3.440108 4.310662 3.399427 2.152895 10 H 3.437093 3.928641 2.494541 2.154071 3.403736 11 O 2.678755 2.401731 4.704573 4.103000 3.756563 12 S 2.369775 2.887456 3.912452 3.630194 4.304799 13 O 3.948217 4.476230 5.177953 5.103455 5.900713 14 C 2.440865 1.472894 4.594521 3.735467 2.557015 15 H 2.978625 1.760682 4.994824 4.031422 2.221691 16 H 3.336306 2.371039 5.511288 4.681629 3.340793 17 C 1.482961 2.587125 2.569821 2.409111 3.819125 18 H 2.255687 3.362917 2.671483 2.767540 4.451252 19 H 1.950708 3.200657 2.415171 2.555056 4.372521 6 7 8 9 10 6 C 0.000000 7 C 1.412283 0.000000 8 H 2.151168 3.419375 0.000000 9 H 1.098057 2.168409 2.490508 0.000000 10 H 2.169686 1.097672 4.312301 2.477877 0.000000 11 O 4.835316 4.977799 4.160904 5.838729 6.044007 12 S 5.069109 4.797683 4.990251 6.153496 5.757861 13 O 6.685059 6.347547 6.521503 7.771016 7.256175 14 C 3.779743 4.248515 2.811550 4.682990 5.340652 15 H 3.485609 4.228520 2.185572 4.223058 5.280134 16 H 4.648758 5.202215 3.348194 5.489307 6.299637 17 C 4.235148 3.677501 4.723381 5.325724 4.539963 18 H 4.704556 4.002401 5.372991 5.748560 4.723158 19 H 4.645629 3.904587 5.322766 5.725449 4.653469 11 12 13 14 15 11 O 0.000000 12 S 1.443702 0.000000 13 O 2.524204 1.627379 0.000000 14 C 1.521780 2.594876 3.904045 0.000000 15 H 2.589711 3.617977 4.915995 1.082810 0.000000 16 H 1.479768 2.896619 3.927512 1.095693 1.744467 17 C 2.495627 1.509670 2.778177 2.898647 3.661011 18 H 3.335645 2.332577 3.175446 3.619023 4.228578 19 H 3.028030 1.802312 2.842229 3.679918 4.522322 16 17 18 19 16 H 0.000000 17 C 3.648818 0.000000 18 H 4.438412 1.080791 0.000000 19 H 4.290433 1.104577 1.768014 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 -0.495074 -0.542828 -0.056269 2 6 0 -0.814769 0.851242 -0.076627 3 1 0 -1.293801 -2.567875 -0.026710 4 6 0 -1.551460 -1.500284 -0.041460 5 6 0 -2.190873 1.223485 -0.079205 6 6 0 -3.187307 0.275659 -0.063156 7 6 0 -2.866350 -1.099547 -0.044837 8 1 0 -2.440729 2.292820 -0.097854 9 1 0 -4.243754 0.575068 -0.065301 10 1 0 -3.678975 -1.837363 -0.032506 11 8 0 1.563742 1.166048 -0.185688 12 16 0 1.853499 -0.248204 -0.171307 13 8 0 3.452506 -0.498309 -0.001051 14 6 0 0.271645 1.732044 0.385230 15 1 0 -0.503208 2.273578 0.913266 16 1 0 0.901849 2.486655 -0.098454 17 6 0 0.779994 -1.121289 0.432359 18 1 0 0.840398 -1.713691 1.334313 19 1 0 0.957410 -1.790731 -0.428141 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6140190 0.7058549 0.5665221 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5205637442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000617 0.000290 0.001723 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.237551604344 A.U. after 19 cycles NFock= 18 Conv=0.46D-08 -V/T= 1.0069 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 0.032537690 0.064007066 -0.033056433 2 6 0.045447786 -0.030725755 0.005473424 3 1 -0.001303935 0.004033882 -0.001058897 4 6 -0.006367976 -0.007518010 0.008252445 5 6 -0.016051328 -0.004641747 0.010498682 6 6 0.010654158 0.002101278 0.003299227 7 6 0.006499270 0.011828258 0.004045850 8 1 0.002938643 -0.002510968 -0.000365098 9 1 -0.001721655 -0.003225612 -0.000869723 10 1 -0.004019874 -0.001042656 -0.000739561 11 8 -0.035539722 0.058417028 -0.047677979 12 16 -0.205425987 -0.233271857 0.094766300 13 8 0.059037870 0.081729673 -0.009747157 14 6 -0.003446233 0.025787581 0.057510950 15 1 -0.036925876 -0.014837970 -0.065930540 16 1 -0.037368816 0.061786837 0.019688005 17 6 0.129344852 0.016376419 -0.044911328 18 1 0.009157123 0.007603772 -0.017354837 19 1 0.052554013 -0.035897220 0.018176672 ------------------------------------------------------------------- Cartesian Forces: Max 0.233271857 RMS 0.054995502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.203189635 RMS 0.032259958 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.15D-01 DEPred=-1.18D-01 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 5.0454D-01 1.0112D+00 Trust test= 9.80D-01 RLast= 3.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09464847 RMS(Int)= 0.00672849 Iteration 2 RMS(Cart)= 0.00696297 RMS(Int)= 0.00124952 Iteration 3 RMS(Cart)= 0.00005704 RMS(Int)= 0.00124873 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00124873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70307 0.01725 0.04359 0.00000 0.04183 2.74490 R2 2.69436 -0.00077 0.01421 0.00000 0.01406 2.70842 R3 2.80239 0.04777 0.14136 0.00000 0.14104 2.94343 R4 2.69393 -0.00215 0.01316 0.00000 0.01312 2.70704 R5 2.78337 0.06040 0.15440 0.00000 0.15307 2.93643 R6 2.07557 -0.00394 -0.00742 0.00000 -0.00742 2.06815 R7 2.59763 0.00398 0.00629 0.00000 0.00634 2.60397 R8 2.59898 0.00578 0.00930 0.00000 0.00946 2.60845 R9 2.07548 -0.00381 -0.00776 0.00000 -0.00776 2.06772 R10 2.66883 -0.00986 -0.01490 0.00000 -0.01469 2.65414 R11 2.07503 -0.00364 -0.00720 0.00000 -0.00720 2.06783 R12 2.07430 -0.00416 -0.00860 0.00000 -0.00860 2.06570 R13 2.72820 0.10880 0.10460 0.00000 0.10613 2.83433 R14 2.87575 0.03408 0.12441 0.00000 0.12502 3.00076 R15 3.07530 -0.09776 -0.16110 0.00000 -0.16110 2.91420 R16 2.85286 0.20319 0.23925 0.00000 0.24021 3.09307 R17 2.04622 0.01723 0.04842 0.00000 0.04842 2.09463 R18 2.07056 0.03880 0.09711 0.00000 0.09711 2.16767 R19 2.04240 0.01546 0.04079 0.00000 0.04079 2.08319 R20 2.08735 0.05121 0.13068 0.00000 0.13068 2.21803 A1 2.08176 0.00281 0.00253 0.00000 0.00290 2.08467 A2 2.18587 0.00134 -0.01267 0.00000 -0.01352 2.17235 A3 1.95161 -0.00397 0.01385 0.00000 0.01441 1.96603 A4 2.06038 -0.01578 -0.03521 0.00000 -0.03438 2.02600 A5 1.99709 0.04456 0.08090 0.00000 0.07871 2.07580 A6 2.16088 -0.02831 -0.04151 0.00000 -0.03966 2.12121 A7 2.07037 -0.00094 -0.00061 0.00000 -0.00032 2.07005 A8 2.10939 0.00512 0.01265 0.00000 0.01209 2.12148 A9 2.10342 -0.00417 -0.01205 0.00000 -0.01176 2.09166 A10 2.11694 0.01231 0.02593 0.00000 0.02557 2.14251 A11 2.06447 -0.00551 -0.01067 0.00000 -0.01051 2.05397 A12 2.10177 -0.00681 -0.01527 0.00000 -0.01510 2.08666 A13 2.10200 0.00003 0.00240 0.00000 0.00232 2.10432 A14 2.10495 -0.00051 -0.00154 0.00000 -0.00150 2.10345 A15 2.07623 0.00048 -0.00086 0.00000 -0.00082 2.07541 A16 2.09589 -0.00449 -0.00831 0.00000 -0.00851 2.08738 A17 2.10851 0.00198 0.00432 0.00000 0.00441 2.11292 A18 2.07878 0.00250 0.00399 0.00000 0.00409 2.08287 A19 2.13060 0.03281 0.08172 0.00000 0.08120 2.21180 A20 1.92708 0.04798 0.07665 0.00000 0.07424 2.00133 A21 2.01285 -0.04518 -0.04767 0.00000 -0.04822 1.96463 A22 2.17484 -0.01592 -0.05380 0.00000 -0.05411 2.12073 A23 1.86108 -0.00881 -0.03143 0.00000 -0.03235 1.82873 A24 1.49489 0.05620 0.19021 0.00000 0.19048 1.68537 A25 2.34294 -0.00870 -0.01225 0.00000 -0.01525 2.32769 A26 1.16166 0.02839 0.12052 0.00000 0.12270 1.28436 A27 1.85711 -0.03102 -0.10704 0.00000 -0.10757 1.74954 A28 1.82767 0.00400 0.03771 0.00000 0.03632 1.86399 A29 2.13748 -0.02031 -0.07126 0.00000 -0.07169 2.06578 A30 1.68889 0.01880 0.05246 0.00000 0.04794 1.73683 A31 2.22806 0.00457 -0.00053 0.00000 -0.00420 2.22386 A32 1.49551 0.03111 0.11053 0.00000 0.10827 1.60377 A33 1.88489 -0.01577 -0.05148 0.00000 -0.05138 1.83351 A34 3.35596 0.04739 0.15878 0.00000 0.15813 3.51409 A35 3.10730 -0.04149 -0.17441 0.00000 -0.17514 2.93217 D1 0.00161 0.00341 0.00324 0.00000 0.00341 0.00502 D2 2.77914 -0.00121 0.00619 0.00000 0.00777 2.78691 D3 -2.73171 0.00371 -0.01138 0.00000 -0.01173 -2.74344 D4 0.04582 -0.00091 -0.00844 0.00000 -0.00736 0.03846 D5 3.14073 -0.00069 -0.00109 0.00000 -0.00129 3.13944 D6 -0.00143 -0.00254 -0.00270 0.00000 -0.00299 -0.00441 D7 -0.35767 -0.00001 0.00602 0.00000 0.00624 -0.35143 D8 2.78336 -0.00186 0.00440 0.00000 0.00454 2.78790 D9 -0.78820 0.01765 0.06274 0.00000 0.06478 -0.72342 D10 1.94021 -0.00533 -0.01084 0.00000 -0.00797 1.93224 D11 -2.31183 -0.01995 -0.06775 0.00000 -0.06801 -2.37984 D12 2.73567 0.01666 0.05082 0.00000 0.05235 2.78802 D13 -0.81910 -0.00632 -0.02277 0.00000 -0.02040 -0.83950 D14 1.21205 -0.02094 -0.07968 0.00000 -0.08044 1.13161 D15 -0.00041 -0.00177 -0.00087 0.00000 -0.00091 -0.00132 D16 -3.13845 0.00169 0.00635 0.00000 0.00640 -3.13204 D17 -2.74117 -0.01324 -0.03157 0.00000 -0.03194 -2.77311 D18 0.40398 -0.00978 -0.02435 0.00000 -0.02463 0.37935 D19 0.70354 -0.00685 -0.06889 0.00000 -0.07023 0.63331 D20 -2.40376 0.03464 0.10552 0.00000 0.10491 -2.29885 D21 1.98154 0.02446 0.07071 0.00000 0.06921 2.05075 D22 -2.82590 -0.00749 -0.06192 0.00000 -0.06239 -2.88829 D23 0.34998 0.03399 0.11249 0.00000 0.11275 0.46273 D24 -1.54790 0.02382 0.07768 0.00000 0.07704 -1.47086 D25 0.00000 -0.00010 -0.00029 0.00000 -0.00020 -0.00020 D26 -3.14062 0.00125 0.00200 0.00000 0.00207 -3.13854 D27 3.14102 -0.00198 -0.00194 0.00000 -0.00191 3.13911 D28 0.00040 -0.00063 0.00035 0.00000 0.00036 0.00076 D29 -0.00102 -0.00084 -0.00214 0.00000 -0.00224 -0.00326 D30 3.14156 0.00070 0.00049 0.00000 0.00050 -3.14113 D31 3.13694 -0.00438 -0.00951 0.00000 -0.00967 3.12727 D32 -0.00367 -0.00283 -0.00688 0.00000 -0.00694 -0.01060 D33 0.00124 0.00182 0.00275 0.00000 0.00281 0.00405 D34 -3.14131 0.00049 0.00049 0.00000 0.00058 -3.14073 D35 -3.14132 0.00030 0.00016 0.00000 0.00012 -3.14120 D36 -0.00069 -0.00103 -0.00209 0.00000 -0.00211 -0.00280 D37 -2.56780 0.03142 0.07960 0.00000 0.08186 -2.48594 D38 0.01262 0.00781 0.02592 0.00000 0.02261 0.03523 D39 -0.76333 0.02856 0.07675 0.00000 0.07502 -0.68832 D40 -3.06044 0.03486 0.07993 0.00000 0.07702 -2.98342 D41 0.70353 -0.02271 -0.06510 0.00000 -0.06598 0.63755 D42 -1.99589 0.00990 0.03389 0.00000 0.03572 -1.96017 D43 2.37685 0.00453 0.01317 0.00000 0.01522 2.39207 D44 -3.08908 -0.02934 -0.08242 0.00000 -0.08332 3.11079 D45 0.49469 0.00327 0.01657 0.00000 0.01838 0.51307 D46 -1.41575 -0.00210 -0.00415 0.00000 -0.00212 -1.41787 Item Value Threshold Converged? Maximum Force 0.203190 0.000450 NO RMS Force 0.032260 0.000300 NO Maximum Displacement 0.392032 0.001800 NO RMS Displacement 0.095835 0.001200 NO Predicted change in Energy=-1.176703D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.366533 0.290863 0.607572 2 6 0 -4.329392 1.378303 0.591996 3 1 0 -1.251915 -0.238955 0.646872 4 6 0 -1.965292 0.590899 0.633304 5 6 0 -3.783711 2.702793 0.597528 6 6 0 -2.426058 2.951130 0.617994 7 6 0 -1.506064 1.890075 0.638510 8 1 0 -4.485935 3.541917 0.595342 9 1 0 -2.049052 3.978371 0.622002 10 1 0 -0.435376 2.109754 0.655342 11 8 0 -6.100412 -0.370473 0.606030 12 16 0 -5.162264 -1.540370 0.634380 13 8 0 -5.813109 -2.895735 0.291529 14 6 0 -5.773792 1.096433 0.093153 15 1 0 -5.842492 1.964240 -0.593004 16 1 0 -6.804503 1.150108 0.593698 17 6 0 -3.661235 -1.154669 0.107880 18 1 0 -3.164668 -1.501798 -0.813071 19 1 0 -3.158041 -1.765835 0.974434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452537 0.000000 3 H 2.180336 3.476982 0.000000 4 C 1.433235 2.492124 1.094417 0.000000 5 C 2.447763 1.432505 3.881535 2.787118 0.000000 6 C 2.821634 2.469239 3.399425 2.404834 1.380331 7 C 2.453523 2.869713 2.144162 1.377960 2.418650 8 H 3.438395 2.169272 4.975594 3.881184 1.094190 9 H 3.915824 3.458497 4.292073 3.388527 2.153310 10 H 3.449975 3.962624 2.486613 2.155933 3.400939 11 O 2.812732 2.488961 4.850453 4.245492 3.848654 12 S 2.564914 3.035478 4.121245 3.842257 4.461636 13 O 4.029892 4.534215 5.290486 5.203761 5.962852 14 C 2.590070 1.553894 4.747340 3.879691 2.606761 15 H 3.220550 2.009233 5.240683 4.292153 2.490262 16 H 3.543745 2.485609 5.723946 4.871576 3.396473 17 C 1.557596 2.663973 2.633224 2.489840 3.890343 18 H 2.296216 3.409660 2.717504 2.812451 4.477900 19 H 2.099539 3.376970 2.464138 2.663309 4.527930 6 7 8 9 10 6 C 0.000000 7 C 1.404509 0.000000 8 H 2.143044 3.407356 0.000000 9 H 1.094246 2.157798 2.475803 0.000000 10 H 2.161509 1.093122 4.296710 2.469168 0.000000 11 O 4.953188 5.120465 4.232428 5.943586 6.184383 12 S 5.259341 5.013558 5.127240 6.336304 5.972212 13 O 6.764949 6.447868 6.580051 7.844149 7.355766 14 C 3.862988 4.375017 2.809121 4.739085 5.462742 15 H 3.756660 4.508517 2.396139 4.463535 5.551256 16 H 4.734454 5.350048 3.331143 5.533009 6.441312 17 C 4.317808 3.767863 4.793295 5.404772 4.621942 18 H 4.735193 4.045102 5.400781 5.773758 4.759052 19 H 4.786711 4.025859 5.484455 5.860885 4.747095 11 12 13 14 15 11 O 0.000000 12 S 1.499862 0.000000 13 O 2.560938 1.542129 0.000000 14 C 1.587935 2.760367 3.997287 0.000000 15 H 2.637250 3.775112 4.939900 1.108431 0.000000 16 H 1.675727 3.152345 4.176483 1.147080 1.731051 17 C 2.610115 1.636782 2.774094 3.087163 3.869976 18 H 3.451426 2.467183 3.190211 3.792041 4.385497 19 H 3.277240 2.045331 2.965202 3.976353 4.855574 16 17 18 19 16 H 0.000000 17 C 3.927869 0.000000 18 H 4.718051 1.102374 0.000000 19 H 4.684482 1.173731 1.806913 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 -0.560608 -0.573773 -0.083746 2 6 0 -0.844259 0.850769 -0.092991 3 1 0 -1.417548 -2.578333 -0.048270 4 6 0 -1.646889 -1.508225 -0.052829 5 6 0 -2.228716 1.217467 -0.063301 6 6 0 -3.247332 0.286562 -0.029347 7 6 0 -2.958949 -1.088019 -0.026382 8 1 0 -2.472537 2.284034 -0.078709 9 1 0 -4.293155 0.607752 -0.007797 10 1 0 -3.781260 -1.807759 -0.000037 11 8 0 1.617705 1.202281 -0.193516 12 16 0 1.981534 -0.252774 -0.198874 13 8 0 3.464808 -0.546435 0.104150 14 6 0 0.268635 1.841790 0.347387 15 1 0 -0.359081 2.437682 1.039850 16 1 0 0.832733 2.682780 -0.191427 17 6 0 0.784269 -1.201728 0.388574 18 1 0 0.789865 -1.785091 1.323927 19 1 0 0.939416 -1.992501 -0.464802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4574214 0.6690190 0.5355410 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 337.5041095944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001024 0.000582 0.003481 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107493878453 A.U. after 19 cycles NFock= 18 Conv=0.58D-08 -V/T= 1.0032 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 -0.003813279 0.019642907 -0.045644878 2 6 0.013420936 -0.033233008 -0.017741555 3 1 -0.001706975 0.001726579 -0.001088136 4 6 -0.020939217 -0.014327641 0.006713370 5 6 -0.025701288 -0.016801334 0.008031691 6 6 0.005720389 0.002046109 0.003299093 7 6 0.002528344 0.007639825 0.003485622 8 1 0.001048223 -0.001233616 -0.000885378 9 1 -0.001714377 -0.001296887 -0.000838289 10 1 -0.001612509 -0.001225674 -0.000604955 11 8 -0.006883562 0.084412207 -0.058030870 12 16 -0.095681463 -0.134132202 0.051154969 13 8 0.038359449 0.052945353 -0.008391111 14 6 0.009950315 0.000596189 0.075182795 15 1 -0.012567311 -0.037283878 -0.034665185 16 1 0.012838044 0.033667370 0.012567412 17 6 0.077980579 0.027514099 0.024512694 18 1 -0.004412846 0.010952756 -0.000692123 19 1 0.013186547 -0.001609155 -0.016365167 ------------------------------------------------------------------- Cartesian Forces: Max 0.134132202 RMS 0.034679940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078596035 RMS 0.017830861 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01756 0.01914 0.01955 0.02024 0.02064 Eigenvalues --- 0.02127 0.02151 0.02158 0.02208 0.02302 Eigenvalues --- 0.02336 0.04124 0.05632 0.05825 0.06448 Eigenvalues --- 0.08684 0.08965 0.10347 0.10778 0.13533 Eigenvalues --- 0.15998 0.15999 0.16000 0.16002 0.19947 Eigenvalues --- 0.20250 0.21678 0.22001 0.22381 0.22920 Eigenvalues --- 0.23580 0.32692 0.33573 0.33645 0.33672 Eigenvalues --- 0.33687 0.34352 0.37229 0.37230 0.37230 Eigenvalues --- 0.37521 0.38086 0.39394 0.39770 0.41759 Eigenvalues --- 0.42444 0.48464 0.49571 0.50512 0.64945 Eigenvalues --- 1.06174 RFO step: Lambda=-1.27294059D-01 EMin= 1.75565888D-02 Quartic linear search produced a step of 0.80933. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.960 Iteration 1 RMS(Cart)= 0.11136434 RMS(Int)= 0.02941439 Iteration 2 RMS(Cart)= 0.03426091 RMS(Int)= 0.00625648 Iteration 3 RMS(Cart)= 0.00253870 RMS(Int)= 0.00565798 Iteration 4 RMS(Cart)= 0.00001301 RMS(Int)= 0.00565797 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00565797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74490 -0.02374 0.03385 -0.09436 -0.06611 2.67879 R2 2.70842 -0.02000 0.01138 -0.05580 -0.04451 2.66391 R3 2.94343 -0.02503 0.11415 -0.12056 -0.00657 2.93686 R4 2.70704 -0.02181 0.01061 -0.06066 -0.05061 2.65643 R5 2.93643 -0.02692 0.12388 -0.13994 -0.02146 2.91497 R6 2.06815 -0.00244 -0.00600 -0.00376 -0.00977 2.05838 R7 2.60397 0.00415 0.00513 0.00932 0.01503 2.61900 R8 2.60845 0.00159 0.00766 0.00054 0.00829 2.61674 R9 2.06772 -0.00162 -0.00628 -0.00124 -0.00752 2.06020 R10 2.65414 -0.00472 -0.01189 0.00096 -0.01025 2.64388 R11 2.06783 -0.00181 -0.00583 -0.00205 -0.00788 2.05995 R12 2.06570 -0.00184 -0.00696 -0.00160 -0.00855 2.05715 R13 2.83433 0.05575 0.08589 0.02157 0.11179 2.94611 R14 3.00076 -0.03716 0.10118 -0.15629 -0.05531 2.94545 R15 2.91420 -0.06086 -0.13038 -0.08119 -0.21158 2.70262 R16 3.09307 0.07860 0.19441 0.00949 0.20912 3.30218 R17 2.09463 -0.00695 0.03918 -0.03772 0.00147 2.09610 R18 2.16767 -0.00448 0.07859 -0.05148 0.02711 2.19478 R19 2.08319 -0.00486 0.03301 -0.02980 0.00321 2.08640 R20 2.21803 -0.00559 0.10576 -0.06679 0.03898 2.25701 A1 2.08467 0.00423 0.00235 0.00747 0.00941 2.09407 A2 2.17235 0.00392 -0.01094 0.00778 -0.00393 2.16842 A3 1.96603 -0.00813 0.01166 -0.01268 0.00114 1.96717 A4 2.02600 0.00314 -0.02782 0.03398 0.00938 2.03538 A5 2.07580 0.02156 0.06370 0.01827 0.07610 2.15191 A6 2.12121 -0.02424 -0.03210 -0.04462 -0.07365 2.04757 A7 2.07005 -0.00049 -0.00026 -0.00048 -0.00037 2.06968 A8 2.12148 0.00061 0.00978 -0.00569 0.00333 2.12481 A9 2.09166 -0.00012 -0.00952 0.00616 -0.00298 2.08868 A10 2.14251 0.00250 0.02069 -0.01164 0.00726 2.14976 A11 2.05397 -0.00123 -0.00850 0.00499 -0.00270 2.05126 A12 2.08666 -0.00130 -0.01222 0.00652 -0.00487 2.08179 A13 2.10432 -0.00527 0.00187 -0.01628 -0.01487 2.08944 A14 2.10345 0.00142 -0.00122 0.00259 0.00161 2.10506 A15 2.07541 0.00385 -0.00066 0.01369 0.01326 2.08867 A16 2.08738 -0.00523 -0.00689 -0.00791 -0.01476 2.07262 A17 2.11292 0.00171 0.00357 -0.00032 0.00320 2.11612 A18 2.08287 0.00352 0.00331 0.00821 0.01148 2.09435 A19 2.21180 0.01572 0.06572 0.02806 0.08839 2.30019 A20 2.00133 0.03611 0.06009 0.06591 0.10720 2.10853 A21 1.96463 -0.03557 -0.03903 -0.06431 -0.10390 1.86073 A22 2.12073 -0.01560 -0.04379 -0.07478 -0.12098 1.99975 A23 1.82873 0.00475 -0.02618 0.05225 0.02445 1.85317 A24 1.68537 0.02783 0.15416 0.11382 0.27506 1.96043 A25 2.32769 -0.01923 -0.01235 -0.12242 -0.13907 2.18861 A26 1.28436 0.01255 0.09931 0.07386 0.19703 1.48139 A27 1.74954 -0.00500 -0.08706 0.03964 -0.02938 1.72017 A28 1.86399 0.00609 0.02939 0.04319 0.06803 1.93202 A29 2.06578 -0.01484 -0.05802 -0.06127 -0.11891 1.94688 A30 1.73683 0.01318 0.03880 0.05380 0.07725 1.81409 A31 2.22386 -0.00042 -0.00340 -0.02563 -0.03721 2.18664 A32 1.60377 0.01410 0.08762 0.05513 0.13607 1.73984 A33 1.83351 -0.00649 -0.04158 -0.01231 -0.04979 1.78373 A34 3.51409 0.03258 0.12798 0.16607 0.29951 3.81360 A35 2.93217 -0.03215 -0.14174 -0.25376 -0.39394 2.53823 D1 0.00502 0.00339 0.00276 0.01724 0.01930 0.02432 D2 2.78691 -0.00060 0.00629 0.02966 0.04056 2.82748 D3 -2.74344 0.00505 -0.00949 0.01188 -0.00253 -2.74597 D4 0.03846 0.00106 -0.00596 0.02430 0.01873 0.05719 D5 3.13944 -0.00062 -0.00104 -0.00243 -0.00421 3.13523 D6 -0.00441 -0.00189 -0.00242 -0.00603 -0.00842 -0.01283 D7 -0.35143 0.00015 0.00505 0.00614 0.01390 -0.33753 D8 2.78790 -0.00113 0.00368 0.00254 0.00969 2.79759 D9 -0.72342 0.00841 0.05242 0.03326 0.09155 -0.63188 D10 1.93224 -0.00667 -0.00645 -0.04610 -0.04390 1.88834 D11 -2.37984 -0.01194 -0.05504 -0.05077 -0.10567 -2.48551 D12 2.78802 0.00771 0.04237 0.02456 0.06935 2.85737 D13 -0.83950 -0.00737 -0.01651 -0.05480 -0.06609 -0.90559 D14 1.13161 -0.01264 -0.06510 -0.05947 -0.12787 1.00374 D15 -0.00132 -0.00259 -0.00074 -0.01697 -0.01680 -0.01812 D16 -3.13204 0.00006 0.00518 -0.00346 0.00190 -3.13015 D17 -2.77311 -0.00887 -0.02585 -0.04431 -0.06894 -2.84205 D18 0.37935 -0.00622 -0.01993 -0.03079 -0.05025 0.32911 D19 0.63331 -0.00394 -0.05684 -0.06381 -0.12543 0.50788 D20 -2.29885 0.02821 0.08491 0.18995 0.26850 -2.03035 D21 2.05075 0.01542 0.05601 0.07118 0.12018 2.17092 D22 -2.88829 -0.00162 -0.05049 -0.03304 -0.08605 -2.97434 D23 0.46273 0.03053 0.09125 0.22072 0.30789 0.77062 D24 -1.47086 0.01774 0.06235 0.10195 0.15956 -1.31129 D25 -0.00020 -0.00065 -0.00016 -0.00668 -0.00625 -0.00645 D26 -3.13854 0.00088 0.00168 0.00342 0.00489 -3.13365 D27 3.13911 -0.00194 -0.00155 -0.01033 -0.01051 3.12860 D28 0.00076 -0.00042 0.00029 -0.00024 0.00064 0.00140 D29 -0.00326 0.00017 -0.00181 0.00495 0.00269 -0.00056 D30 -3.14113 0.00078 0.00040 0.00433 0.00421 -3.13693 D31 3.12727 -0.00253 -0.00783 -0.00882 -0.01630 3.11097 D32 -0.01060 -0.00191 -0.00561 -0.00944 -0.01479 -0.02539 D33 0.00405 0.00151 0.00228 0.00736 0.00907 0.01313 D34 -3.14073 0.00001 0.00047 -0.00257 -0.00194 3.14051 D35 -3.14120 0.00091 0.00010 0.00794 0.00755 -3.13365 D36 -0.00280 -0.00060 -0.00171 -0.00199 -0.00346 -0.00626 D37 -2.48594 0.02849 0.06625 0.11506 0.19202 -2.29392 D38 0.03523 0.00146 0.01830 -0.01434 -0.00612 0.02911 D39 -0.68832 0.01685 0.06072 0.07700 0.14069 -0.54763 D40 -2.98342 0.03658 0.06233 0.20669 0.24682 -2.73660 D41 0.63755 -0.01463 -0.05340 -0.04731 -0.09988 0.53767 D42 -1.96017 0.00729 0.02891 0.05170 0.08151 -1.87867 D43 2.39207 0.00416 0.01232 0.03023 0.04817 2.44024 D44 3.11079 -0.02385 -0.06743 -0.13020 -0.19246 2.91833 D45 0.51307 -0.00193 0.01487 -0.03120 -0.01107 0.50200 D46 -1.41787 -0.00507 -0.00172 -0.05266 -0.04441 -1.46229 Item Value Threshold Converged? Maximum Force 0.078596 0.000450 NO RMS Force 0.017831 0.000300 NO Maximum Displacement 0.543113 0.001800 NO RMS Displacement 0.127074 0.001200 NO Predicted change in Energy=-1.001652D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.350150 0.295148 0.649269 2 6 0 -4.297619 1.348882 0.611829 3 1 0 -1.263436 -0.239125 0.705273 4 6 0 -1.971377 0.587960 0.670490 5 6 0 -3.783820 2.656586 0.567339 6 6 0 -2.428240 2.938867 0.580200 7 6 0 -1.502324 1.891747 0.640649 8 1 0 -4.499486 3.478812 0.549224 9 1 0 -2.075619 3.969850 0.548560 10 1 0 -0.435545 2.108395 0.649978 11 8 0 -6.134984 -0.315686 0.566731 12 16 0 -5.280535 -1.618351 0.625994 13 8 0 -5.740323 -2.824608 0.010433 14 6 0 -5.767721 1.151138 0.188602 15 1 0 -6.020214 1.714255 -0.733074 16 1 0 -6.695585 1.437511 0.825758 17 6 0 -3.646893 -1.163893 0.203816 18 1 0 -3.142703 -1.407880 -0.747626 19 1 0 -3.043271 -1.832557 0.988047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417553 0.000000 3 H 2.154753 3.425897 0.000000 4 C 1.409682 2.448233 1.089248 0.000000 5 C 2.402327 1.405723 3.841420 2.752236 0.000000 6 C 2.800703 2.454308 3.387041 2.396589 1.384718 7 C 2.442062 2.847667 2.145195 1.385916 2.407401 8 H 3.386252 2.140390 4.931473 3.842273 1.090211 9 H 3.890759 3.436679 4.289484 3.385692 2.154754 10 H 3.432607 3.936233 2.489842 2.161232 3.393860 11 O 2.852233 2.479664 4.874119 4.261803 3.789772 12 S 2.718162 3.125828 4.248015 3.977476 4.529755 13 O 3.981698 4.456579 5.216325 5.127012 5.846498 14 C 2.605683 1.542538 4.742190 3.868024 2.519062 15 H 3.324753 2.215761 5.339614 4.430758 2.753274 16 H 3.539502 2.409120 5.686288 4.802498 3.167223 17 C 1.554119 2.627539 2.605288 2.468629 3.840177 18 H 2.212387 3.283548 2.647367 2.714118 4.319729 19 H 2.176252 3.440420 2.405578 2.666216 4.569225 6 7 8 9 10 6 C 0.000000 7 C 1.399084 0.000000 8 H 2.140691 3.392656 0.000000 9 H 1.090078 2.157698 2.473106 0.000000 10 H 2.159950 1.088596 4.289966 2.482970 0.000000 11 O 4.932772 5.132228 4.131994 5.902931 6.194086 12 S 5.376422 5.157119 5.157228 6.442474 6.112539 13 O 6.671744 6.371956 6.446943 7.738495 7.272153 14 C 3.808077 4.352753 2.675169 4.659004 5.437031 15 H 4.015799 4.725458 2.659053 4.721242 5.766863 16 H 4.530408 5.216374 3.011019 5.275762 6.298340 17 C 4.296443 3.758582 4.732962 5.379877 4.606484 18 H 4.600847 3.937727 5.234734 5.633716 4.652548 19 H 4.828156 4.045448 5.524832 5.898935 4.737682 11 12 13 14 15 11 O 0.000000 12 S 1.559016 0.000000 13 O 2.599984 1.430167 0.000000 14 C 1.558666 2.845827 3.979831 0.000000 15 H 2.413157 3.674297 4.607865 1.109207 0.000000 16 H 1.858781 3.373509 4.443303 1.161426 1.721242 17 C 2.653631 1.747441 2.679145 3.139667 3.846317 18 H 3.445891 2.549795 3.054406 3.783625 4.245940 19 H 3.469451 2.276470 3.035454 4.118759 4.940074 16 17 18 19 16 H 0.000000 17 C 4.055692 0.000000 18 H 4.816094 1.104074 0.000000 19 H 4.905005 1.194358 1.789637 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 -0.595694 -0.586920 -0.131941 2 6 0 -0.848375 0.807711 -0.107185 3 1 0 -1.450125 -2.564920 -0.111444 4 6 0 -1.670015 -1.498425 -0.085066 5 6 0 -2.193677 1.202341 -0.004781 6 6 0 -3.245109 0.302882 0.049145 7 6 0 -2.985607 -1.071070 0.000651 8 1 0 -2.405813 2.271674 0.004483 9 1 0 -4.273874 0.655421 0.124162 10 1 0 -3.808654 -1.782250 0.043729 11 8 0 1.591469 1.242960 -0.187523 12 16 0 2.096672 -0.230813 -0.244900 13 8 0 3.360608 -0.594301 0.316990 14 6 0 0.225927 1.856780 0.246021 15 1 0 -0.020643 2.417441 1.170793 16 1 0 0.535371 2.754350 -0.422950 17 6 0 0.760321 -1.237042 0.260296 18 1 0 0.691196 -1.768042 1.225821 19 1 0 0.882562 -2.137490 -0.514778 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4166540 0.6666210 0.5329010 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 337.5141852489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001453 0.000671 0.001599 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.513675519642E-03 A.U. after 18 cycles NFock= 17 Conv=0.90D-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 -0.013560658 -0.019629501 -0.038456902 2 6 -0.014950102 -0.013795430 -0.026219289 3 1 0.001498765 -0.000064529 -0.000804586 4 6 -0.000676392 -0.005936277 0.008490444 5 6 -0.016229367 0.005124021 0.009745582 6 6 0.005737026 0.003288212 0.003394764 7 6 0.000973891 0.003639719 0.002233003 8 1 -0.000162038 0.002333048 -0.001840140 9 1 -0.000917020 -0.000039900 -0.000830432 10 1 0.000162412 -0.000981308 -0.000330610 11 8 -0.002053750 0.076597099 -0.036614881 12 16 -0.014568558 -0.023354970 0.036994396 13 8 0.001139570 -0.013601594 -0.023984410 14 6 -0.008507372 -0.031489816 0.053504116 15 1 0.005806232 -0.029882269 -0.005728505 16 1 0.028147851 0.012128250 0.000245087 17 6 0.050109194 0.018480629 0.042803418 18 1 -0.010805323 0.003666102 0.000587458 19 1 -0.011144360 0.013518513 -0.023188516 ------------------------------------------------------------------- Cartesian Forces: Max 0.076597099 RMS 0.021074579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054086883 RMS 0.011354315 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.07D-01 DEPred=-1.00D-01 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 8.4853D-01 3.0952D+00 Trust test= 1.07D+00 RLast= 1.03D+00 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01721 0.01842 0.01907 0.02014 0.02033 Eigenvalues --- 0.02106 0.02128 0.02157 0.02207 0.02296 Eigenvalues --- 0.02474 0.04105 0.05597 0.06122 0.06820 Eigenvalues --- 0.07959 0.08630 0.10707 0.11430 0.12851 Eigenvalues --- 0.15982 0.15996 0.15999 0.16005 0.18020 Eigenvalues --- 0.21187 0.21967 0.22028 0.22414 0.22708 Eigenvalues --- 0.23667 0.32020 0.33645 0.33657 0.33687 Eigenvalues --- 0.33691 0.37068 0.37230 0.37231 0.37350 Eigenvalues --- 0.37825 0.39019 0.39508 0.39754 0.42293 Eigenvalues --- 0.43338 0.48409 0.50059 0.50802 0.60352 Eigenvalues --- 1.05786 RFO step: Lambda=-4.83836866D-02 EMin= 1.72141663D-02 Quartic linear search produced a step of 0.54087. Iteration 1 RMS(Cart)= 0.10248382 RMS(Int)= 0.02192732 Iteration 2 RMS(Cart)= 0.02186586 RMS(Int)= 0.00728304 Iteration 3 RMS(Cart)= 0.00100565 RMS(Int)= 0.00720530 Iteration 4 RMS(Cart)= 0.00000687 RMS(Int)= 0.00720529 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00720529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67879 -0.00746 -0.03576 0.00654 -0.03337 2.64542 R2 2.66391 0.00144 -0.02407 0.02953 0.00570 2.66961 R3 2.93686 -0.03164 -0.00355 -0.06246 -0.06678 2.87008 R4 2.65643 0.00280 -0.02737 0.03501 0.00733 2.66376 R5 2.91497 -0.03557 -0.01161 -0.07211 -0.08776 2.82721 R6 2.05838 0.00100 -0.00528 0.00677 0.00149 2.05987 R7 2.61900 0.00547 0.00813 0.00985 0.01834 2.63734 R8 2.61674 0.00533 0.00448 0.01233 0.01660 2.63334 R9 2.06020 0.00190 -0.00407 0.00870 0.00464 2.06484 R10 2.64388 0.00262 -0.00555 0.01297 0.00752 2.65141 R11 2.05995 -0.00031 -0.00426 0.00112 -0.00314 2.05680 R12 2.05715 -0.00004 -0.00463 0.00207 -0.00255 2.05459 R13 2.94611 0.02686 0.06046 0.00253 0.06616 3.01227 R14 2.94545 -0.05409 -0.02992 -0.13675 -0.16821 2.77724 R15 2.70262 0.02143 -0.11444 0.13566 0.02122 2.72385 R16 3.30218 0.02228 0.11311 -0.01724 0.10142 3.40360 R17 2.09610 -0.01173 0.00079 -0.02677 -0.02597 2.07013 R18 2.19478 -0.01936 0.01466 -0.05264 -0.03798 2.15680 R19 2.08640 -0.00625 0.00174 -0.01161 -0.00987 2.07652 R20 2.25701 -0.02843 0.02108 -0.08001 -0.05892 2.19808 A1 2.09407 -0.00077 0.00509 -0.01262 -0.00899 2.08508 A2 2.16842 -0.00146 -0.00213 -0.01404 -0.01698 2.15144 A3 1.96717 0.00275 0.00062 0.03988 0.04273 2.00990 A4 2.03538 0.00600 0.00507 0.02509 0.03298 2.06836 A5 2.15191 0.00242 0.04116 -0.02398 0.01234 2.16425 A6 2.04757 -0.00725 -0.03983 0.01894 -0.02237 2.02520 A7 2.06968 0.00170 -0.00020 0.01307 0.01281 2.08249 A8 2.12481 -0.00114 0.00180 -0.00801 -0.00610 2.11870 A9 2.08868 -0.00057 -0.00161 -0.00507 -0.00671 2.08197 A10 2.14976 -0.00373 0.00392 -0.02371 -0.02085 2.12891 A11 2.05126 0.00339 -0.00146 0.02218 0.02114 2.07240 A12 2.08179 0.00031 -0.00264 0.00136 -0.00076 2.08102 A13 2.08944 -0.00162 -0.00804 0.00288 -0.00578 2.08367 A14 2.10506 -0.00010 0.00087 -0.00392 -0.00274 2.10232 A15 2.08867 0.00172 0.00717 0.00105 0.00852 2.09719 A16 2.07262 0.00121 -0.00798 0.01609 0.00812 2.08074 A17 2.11612 -0.00162 0.00173 -0.01211 -0.01041 2.10572 A18 2.09435 0.00040 0.00621 -0.00404 0.00215 2.09650 A19 2.30019 -0.00027 0.04781 -0.02819 0.01327 2.31346 A20 2.10853 0.01224 0.05798 -0.01126 0.02246 2.13099 A21 1.86073 -0.01647 -0.05620 -0.00337 -0.06018 1.80055 A22 1.99975 -0.01004 -0.06543 -0.04474 -0.11591 1.88384 A23 1.85317 0.01701 0.01322 0.08643 0.09774 1.95092 A24 1.96043 0.00024 0.14877 -0.02095 0.13596 2.09639 A25 2.18861 -0.01705 -0.07522 -0.07319 -0.15415 2.03447 A26 1.48139 0.00597 0.10657 0.06544 0.20025 1.68164 A27 1.72017 0.01107 -0.01589 0.07153 0.07727 1.79744 A28 1.93202 0.00655 0.03680 0.03473 0.06355 1.99557 A29 1.94688 -0.00469 -0.06432 -0.00708 -0.07071 1.87616 A30 1.81409 0.00707 0.04178 0.04097 0.06750 1.88158 A31 2.18664 -0.00863 -0.02013 -0.06713 -0.09056 2.09608 A32 1.73984 0.00329 0.07360 0.00453 0.06955 1.80939 A33 1.78373 0.00046 -0.02693 0.01736 -0.00346 1.78027 A34 3.81360 0.01725 0.16200 0.06548 0.23371 4.04731 A35 2.53823 -0.01620 -0.21307 -0.14350 -0.35537 2.18286 D1 0.02432 0.00275 0.01044 0.01352 0.02121 0.04552 D2 2.82748 0.00538 0.02194 0.08576 0.10959 2.93706 D3 -2.74597 0.00043 -0.00137 -0.03883 -0.04796 -2.79393 D4 0.05719 0.00306 0.01013 0.03342 0.04043 0.09762 D5 3.13523 -0.00064 -0.00227 -0.00841 -0.01135 3.12388 D6 -0.01283 -0.00141 -0.00455 -0.00842 -0.01171 -0.02454 D7 -0.33753 0.00067 0.00752 0.02879 0.04136 -0.29617 D8 2.79759 -0.00010 0.00524 0.02878 0.04100 2.83859 D9 -0.63188 0.00600 0.04952 0.03330 0.08763 -0.54425 D10 1.88834 -0.00563 -0.02374 -0.04150 -0.05851 1.82983 D11 -2.48551 -0.00341 -0.05716 -0.00368 -0.06048 -2.54599 D12 2.85737 0.00442 0.03751 -0.00673 0.03026 2.88763 D13 -0.90559 -0.00722 -0.03575 -0.08153 -0.11588 -1.02147 D14 1.00374 -0.00499 -0.06916 -0.04371 -0.11784 0.88590 D15 -0.01812 -0.00227 -0.00909 -0.01012 -0.01648 -0.03460 D16 -3.13015 -0.00069 0.00103 -0.00351 -0.00156 -3.13171 D17 -2.84205 -0.00648 -0.03729 -0.06921 -0.10380 -2.94585 D18 0.32911 -0.00490 -0.02718 -0.06260 -0.08888 0.24023 D19 0.50788 -0.00307 -0.06784 -0.05372 -0.12733 0.38055 D20 -2.03035 0.01312 0.14523 0.08979 0.22805 -1.80230 D21 2.17092 0.01105 0.06500 0.06776 0.11988 2.29080 D22 -2.97434 0.00196 -0.04654 0.02002 -0.03114 -3.00547 D23 0.77062 0.01816 0.16653 0.16353 0.32424 1.09485 D24 -1.31129 0.01609 0.08630 0.14150 0.21606 -1.09523 D25 -0.00645 -0.00051 -0.00338 -0.00063 -0.00291 -0.00936 D26 -3.13365 0.00058 0.00265 0.00366 0.00569 -3.12797 D27 3.12860 -0.00128 -0.00568 -0.00057 -0.00320 3.12540 D28 0.00140 -0.00019 0.00034 0.00372 0.00540 0.00679 D29 -0.00056 0.00035 0.00146 0.00111 0.00160 0.00103 D30 -3.13693 0.00044 0.00228 -0.00122 -0.00024 -3.13717 D31 3.11097 -0.00120 -0.00882 -0.00529 -0.01305 3.09793 D32 -0.02539 -0.00112 -0.00800 -0.00761 -0.01488 -0.04027 D33 0.01313 0.00102 0.00491 0.00437 0.00785 0.02097 D34 3.14051 -0.00008 -0.00105 0.00005 -0.00081 3.13970 D35 -3.13365 0.00093 0.00408 0.00665 0.00964 -3.12401 D36 -0.00626 -0.00017 -0.00187 0.00234 0.00099 -0.00527 D37 -2.29392 0.02065 0.10386 0.07306 0.18277 -2.11115 D38 0.02911 -0.00074 -0.00331 -0.00923 -0.02258 0.00653 D39 -0.54763 0.00763 0.07610 0.04831 0.13179 -0.41584 D40 -2.73660 0.02208 0.13350 0.09739 0.19248 -2.54412 D41 0.53767 -0.00683 -0.05402 -0.03276 -0.08535 0.45232 D42 -1.87867 0.00381 0.04409 0.02021 0.06108 -1.81759 D43 2.44024 0.00458 0.02605 0.02571 0.05574 2.49598 D44 2.91833 -0.01457 -0.10410 -0.09299 -0.18859 2.72974 D45 0.50200 -0.00394 -0.00599 -0.04002 -0.04216 0.45983 D46 -1.46229 -0.00316 -0.02402 -0.03451 -0.04750 -1.50978 Item Value Threshold Converged? Maximum Force 0.054087 0.000450 NO RMS Force 0.011354 0.000300 NO Maximum Displacement 0.640119 0.001800 NO RMS Displacement 0.114177 0.001200 NO Predicted change in Energy=-5.106646D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.338156 0.281129 0.644153 2 6 0 -4.272444 1.321834 0.582999 3 1 0 -1.235242 -0.225008 0.760299 4 6 0 -1.959882 0.586735 0.695922 5 6 0 -3.799070 2.648024 0.518841 6 6 0 -2.438891 2.948697 0.555611 7 6 0 -1.505826 1.905892 0.658260 8 1 0 -4.525054 3.463738 0.480440 9 1 0 -2.100909 3.982232 0.508509 10 1 0 -0.441618 2.126758 0.686140 11 8 0 -6.158094 -0.250640 0.544996 12 16 0 -5.371188 -1.634972 0.617905 13 8 0 -5.697091 -2.747259 -0.238967 14 6 0 -5.723150 1.126711 0.273679 15 1 0 -6.111578 1.375519 -0.719929 16 1 0 -6.467276 1.634447 0.974471 17 6 0 -3.667574 -1.156582 0.281993 18 1 0 -3.221854 -1.359927 -0.701600 19 1 0 -3.044949 -1.850277 0.977770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399894 0.000000 3 H 2.166082 3.413027 0.000000 4 C 1.412697 2.429210 1.090035 0.000000 5 C 2.414610 1.409602 3.858216 2.768191 0.000000 6 C 2.816458 2.451397 3.400451 2.414125 1.393501 7 C 2.448977 2.828597 2.150433 1.395622 2.414366 8 H 3.400667 2.159186 4.950559 3.860529 1.092665 9 H 3.904785 3.434942 4.302748 3.403588 2.159623 10 H 3.434828 3.915836 2.483172 2.162613 3.401793 11 O 2.871352 2.455564 4.927625 4.283568 3.737369 12 S 2.793806 3.154546 4.371994 4.071741 4.563488 13 O 3.938986 4.388937 5.221914 5.094729 5.769388 14 C 2.557432 1.496095 4.712246 3.825186 2.465072 15 H 3.278762 2.254533 5.341481 4.456837 2.915736 16 H 3.425197 2.251281 5.556764 4.635934 2.890373 17 C 1.518779 2.568856 2.648178 2.475218 3.814239 18 H 2.125474 3.153692 2.715110 2.708346 4.229223 19 H 2.177190 3.424160 2.442096 2.682505 4.584105 6 7 8 9 10 6 C 0.000000 7 C 1.403063 0.000000 8 H 2.150115 3.402093 0.000000 9 H 1.088414 2.165118 2.479133 0.000000 10 H 2.163728 1.087244 4.301660 2.495512 0.000000 11 O 4.905950 5.129040 4.058028 5.863385 6.192741 12 S 5.441715 5.242172 5.170270 6.500744 6.201285 13 O 6.609927 6.326416 6.361424 7.666635 7.227162 14 C 3.766362 4.305908 2.634366 4.618417 5.391178 15 H 4.194106 4.836698 2.884200 4.938571 5.889808 16 H 4.258002 4.978921 2.713411 4.979395 6.052608 17 C 4.293931 3.767423 4.703405 5.377096 4.620655 18 H 4.556079 3.931863 5.134520 5.591024 4.670387 19 H 4.855478 4.071829 5.538664 5.927021 4.762267 11 12 13 14 15 11 O 0.000000 12 S 1.594024 0.000000 13 O 2.657109 1.441397 0.000000 14 C 1.469654 2.805220 3.907829 0.000000 15 H 2.060726 3.376542 4.171381 1.095463 0.000000 16 H 1.957957 3.466648 4.611395 1.141328 1.750588 17 C 2.663192 1.801109 2.630702 3.072278 3.659036 18 H 3.377280 2.537002 2.874981 3.659374 3.979134 19 H 3.526727 2.363736 3.052685 4.065828 4.763628 16 17 18 19 16 H 0.000000 17 C 4.013440 0.000000 18 H 4.723161 1.098849 0.000000 19 H 4.884223 1.163176 1.758414 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 -0.603107 -0.610786 -0.139046 2 6 0 -0.837558 0.767938 -0.076952 3 1 0 -1.513172 -2.576034 -0.177697 4 6 0 -1.697518 -1.503685 -0.112428 5 6 0 -2.165342 1.218787 0.066935 6 6 0 -3.243757 0.337184 0.107453 7 6 0 -3.009531 -1.042302 0.003800 8 1 0 -2.353614 2.294386 0.106390 9 1 0 -4.259606 0.712788 0.215237 10 1 0 -3.841959 -1.740973 0.035766 11 8 0 1.562345 1.273946 -0.196199 12 16 0 2.156422 -0.202140 -0.291883 13 8 0 3.283727 -0.626826 0.499602 14 6 0 0.231320 1.788762 0.154827 15 1 0 0.339206 2.257887 1.138860 16 1 0 0.248849 2.680256 -0.557606 17 6 0 0.750104 -1.239380 0.144463 18 1 0 0.696298 -1.705191 1.138241 19 1 0 0.865016 -2.164940 -0.550601 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4214226 0.6650583 0.5348107 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 338.3494755319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002769 -0.000342 0.002220 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.507387065559E-01 A.U. after 18 cycles NFock= 17 Conv=0.66D-08 -V/T= 0.9985 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 -0.001125367 -0.016160080 -0.022627178 2 6 -0.002300432 0.006146755 -0.021031638 3 1 -0.000101290 0.000320589 -0.000720796 4 6 0.002091520 0.003231555 0.007064093 5 6 -0.001937463 0.005172656 0.010200979 6 6 -0.001395425 -0.002598235 0.002445351 7 6 -0.004968783 -0.002969937 0.000687831 8 1 0.000893057 -0.000253033 -0.002132412 9 1 -0.000326057 -0.000281980 -0.000563257 10 1 0.000377072 -0.000446566 0.000078839 11 8 -0.008963174 0.033956503 -0.004751494 12 16 0.004311139 -0.013498328 0.019488576 13 8 -0.000448378 -0.003242601 -0.015627455 14 6 -0.022497403 -0.026138041 0.023345543 15 1 0.010794505 -0.000706256 -0.006443770 16 1 0.015007216 0.000696646 -0.003445529 17 6 0.030346185 0.008459509 0.032474874 18 1 -0.008601504 -0.002757635 -0.004799548 19 1 -0.011155418 0.011068477 -0.013643009 ------------------------------------------------------------------- Cartesian Forces: Max 0.033956503 RMS 0.012082597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020733118 RMS 0.005522645 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.13D-02 DEPred=-5.11D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.23D-01 DXNew= 1.4270D+00 2.7687D+00 Trust test= 1.00D+00 RLast= 9.23D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01653 0.01744 0.01800 0.01999 0.02019 Eigenvalues --- 0.02049 0.02125 0.02155 0.02205 0.02290 Eigenvalues --- 0.02907 0.04077 0.05221 0.06296 0.07248 Eigenvalues --- 0.08274 0.09180 0.11193 0.11532 0.12745 Eigenvalues --- 0.15979 0.15992 0.15999 0.16006 0.17022 Eigenvalues --- 0.21995 0.22051 0.22491 0.22642 0.22813 Eigenvalues --- 0.24116 0.31589 0.33646 0.33665 0.33687 Eigenvalues --- 0.33693 0.37136 0.37227 0.37281 0.37329 Eigenvalues --- 0.37868 0.39092 0.39546 0.39797 0.42243 Eigenvalues --- 0.42734 0.45090 0.48439 0.50280 0.59371 Eigenvalues --- 1.05352 RFO step: Lambda=-1.60155081D-02 EMin= 1.65311589D-02 Quartic linear search produced a step of 0.31680. Iteration 1 RMS(Cart)= 0.06343821 RMS(Int)= 0.00570355 Iteration 2 RMS(Cart)= 0.00555591 RMS(Int)= 0.00279657 Iteration 3 RMS(Cart)= 0.00003256 RMS(Int)= 0.00279638 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00279638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64542 0.00328 -0.01057 0.00527 -0.00431 2.64111 R2 2.66961 -0.00115 0.00180 -0.00646 -0.00401 2.66560 R3 2.87008 -0.01694 -0.02116 -0.03344 -0.05418 2.81590 R4 2.66376 0.00049 0.00232 -0.00253 0.00023 2.66399 R5 2.82721 -0.00629 -0.02780 0.00198 -0.02649 2.80072 R6 2.05987 -0.00035 0.00047 -0.00303 -0.00256 2.05731 R7 2.63734 -0.00470 0.00581 -0.01195 -0.00657 2.63077 R8 2.63334 -0.00335 0.00526 -0.00842 -0.00379 2.62955 R9 2.06484 -0.00071 0.00147 -0.00474 -0.00327 2.06157 R10 2.65141 -0.00108 0.00238 -0.00505 -0.00376 2.64764 R11 2.05680 -0.00034 -0.00100 -0.00213 -0.00312 2.05368 R12 2.05459 0.00028 -0.00081 -0.00014 -0.00095 2.05364 R13 3.01227 0.01688 0.02096 0.02910 0.04974 3.06200 R14 2.77724 -0.01964 -0.05329 -0.03414 -0.08914 2.68811 R15 2.72385 0.01189 0.00672 0.00148 0.00820 2.73205 R16 3.40360 0.00671 0.03213 0.03103 0.06501 3.46861 R17 2.07013 0.00186 -0.00823 0.01535 0.00712 2.07725 R18 2.15680 -0.01159 -0.01203 -0.02018 -0.03221 2.12458 R19 2.07652 0.00132 -0.00313 0.01054 0.00741 2.08393 R20 2.19808 -0.02073 -0.01867 -0.04304 -0.06171 2.13638 A1 2.08508 -0.00156 -0.00285 -0.00008 -0.00478 2.08030 A2 2.15144 -0.00101 -0.00538 -0.00349 -0.01044 2.14100 A3 2.00990 0.00339 0.01354 0.03231 0.04127 2.05118 A4 2.06836 0.00148 0.01045 0.00599 0.01626 2.08462 A5 2.16425 -0.00026 0.00391 0.00713 0.00897 2.17321 A6 2.02520 -0.00043 -0.00709 0.00715 -0.00579 2.01941 A7 2.08249 0.00051 0.00406 0.00340 0.00666 2.08915 A8 2.11870 -0.00074 -0.00193 -0.00686 -0.00727 2.11144 A9 2.08197 0.00024 -0.00212 0.00355 0.00059 2.08257 A10 2.12891 -0.00260 -0.00661 -0.01088 -0.01642 2.11249 A11 2.07240 0.00189 0.00670 0.00809 0.01418 2.08658 A12 2.08102 0.00071 -0.00024 0.00356 0.00276 2.08378 A13 2.08367 0.00103 -0.00183 0.00492 0.00263 2.08630 A14 2.10232 -0.00078 -0.00087 -0.00356 -0.00421 2.09811 A15 2.09719 -0.00025 0.00270 -0.00134 0.00158 2.09877 A16 2.08074 0.00237 0.00257 0.00770 0.01002 2.09076 A17 2.10572 -0.00172 -0.00330 -0.00650 -0.00970 2.09602 A18 2.09650 -0.00065 0.00068 -0.00092 -0.00014 2.09637 A19 2.31346 -0.00867 0.00420 -0.01738 -0.01561 2.29785 A20 2.13099 -0.00217 0.00712 -0.03454 -0.03750 2.09349 A21 1.80055 -0.00045 -0.01906 0.00304 -0.01667 1.78388 A22 1.88384 -0.00620 -0.03672 -0.05293 -0.09458 1.78926 A23 1.95092 0.00962 0.03096 0.01109 0.04406 1.99498 A24 2.09639 -0.01326 0.04307 -0.10750 -0.06618 2.03021 A25 2.03447 -0.00742 -0.04883 -0.06708 -0.12268 1.91178 A26 1.68164 0.00160 0.06344 0.03575 0.10752 1.78916 A27 1.79744 0.01050 0.02448 0.02754 0.04917 1.84660 A28 1.99557 0.00258 0.02013 0.00871 0.02668 2.02225 A29 1.87616 0.00243 -0.02240 0.01381 -0.01090 1.86526 A30 1.88158 0.00343 0.02138 0.03474 0.05076 1.93235 A31 2.09608 -0.00874 -0.02869 -0.07332 -0.10196 1.99412 A32 1.80939 -0.00043 0.02203 0.01757 0.03432 1.84372 A33 1.78027 0.00178 -0.00109 0.01130 0.01254 1.79281 A34 4.04731 -0.00364 0.07404 -0.09641 -0.02212 4.02519 A35 2.18286 0.00129 -0.11258 0.12702 0.01236 2.19522 D1 0.04552 0.00027 0.00672 -0.01807 -0.01369 0.03184 D2 2.93706 0.00409 0.03472 0.08110 0.11422 3.05129 D3 -2.79393 -0.00357 -0.01519 -0.13879 -0.15515 -2.94908 D4 0.09762 0.00025 0.01281 -0.03962 -0.02725 0.07037 D5 3.12388 -0.00049 -0.00360 -0.01315 -0.01708 3.10680 D6 -0.02454 -0.00033 -0.00371 0.00122 -0.00147 -0.02601 D7 -0.29617 0.00239 0.01310 0.09259 0.10892 -0.18724 D8 2.83859 0.00255 0.01299 0.10696 0.12454 2.96313 D9 -0.54425 0.00299 0.02776 0.04152 0.06973 -0.47452 D10 1.82983 -0.00479 -0.01854 -0.04207 -0.05956 1.77027 D11 -2.54599 -0.00014 -0.01916 -0.00745 -0.02711 -2.57310 D12 2.88763 0.00005 0.00959 -0.06963 -0.06241 2.82523 D13 -1.02147 -0.00773 -0.03671 -0.15323 -0.19170 -1.21317 D14 0.88590 -0.00308 -0.03733 -0.11861 -0.15925 0.72664 D15 -0.03460 -0.00001 -0.00522 0.02323 0.01997 -0.01463 D16 -3.13171 -0.00019 -0.00050 0.00300 0.00311 -3.12860 D17 -2.94585 -0.00352 -0.03288 -0.06813 -0.09873 -3.04458 D18 0.24023 -0.00371 -0.02816 -0.08836 -0.11558 0.12464 D19 0.38055 0.00076 -0.04034 0.02983 -0.01210 0.36845 D20 -1.80230 -0.00053 0.07224 -0.09719 -0.02447 -1.82677 D21 2.29080 0.00479 0.03798 0.04238 0.07361 2.36440 D22 -3.00547 0.00474 -0.00986 0.12662 0.11430 -2.89118 D23 1.09485 0.00346 0.10272 -0.00040 0.10194 1.19679 D24 -1.09523 0.00878 0.06845 0.13917 0.20001 -0.89522 D25 -0.00936 0.00020 -0.00092 0.01183 0.01155 0.00219 D26 -3.12797 0.00011 0.00180 -0.00231 -0.00086 -3.12883 D27 3.12540 0.00036 -0.00101 0.02619 0.02713 -3.13065 D28 0.00679 0.00027 0.00171 0.01206 0.01472 0.02151 D29 0.00103 -0.00015 0.00051 -0.01043 -0.01031 -0.00927 D30 -3.13717 -0.00032 -0.00008 -0.01572 -0.01650 3.12952 D31 3.09793 0.00006 -0.00413 0.01000 0.00681 3.10474 D32 -0.04027 -0.00011 -0.00471 0.00472 0.00061 -0.03966 D33 0.02097 0.00009 0.00249 -0.00711 -0.00554 0.01543 D34 3.13970 0.00016 -0.00026 0.00687 0.00674 -3.13674 D35 -3.12401 0.00025 0.00305 -0.00184 0.00065 -3.12336 D36 -0.00527 0.00033 0.00031 0.01214 0.01293 0.00766 D37 -2.11115 0.00969 0.05790 0.10690 0.16376 -1.94739 D38 0.00653 -0.00050 -0.00715 0.01544 0.00729 0.01382 D39 -0.41584 0.00244 0.04175 -0.01213 0.02975 -0.38609 D40 -2.54412 0.00639 0.06098 0.04095 0.09105 -2.45307 D41 0.45232 -0.00157 -0.02704 -0.02200 -0.04953 0.40279 D42 -1.81759 0.00108 0.01935 0.02533 0.04037 -1.77722 D43 2.49598 0.00359 0.01766 0.03548 0.05272 2.54870 D44 2.72974 -0.00809 -0.05974 -0.09253 -0.14814 2.58160 D45 0.45983 -0.00544 -0.01336 -0.04520 -0.05824 0.40159 D46 -1.50978 -0.00292 -0.01505 -0.03506 -0.04589 -1.55567 Item Value Threshold Converged? Maximum Force 0.020733 0.000450 NO RMS Force 0.005523 0.000300 NO Maximum Displacement 0.327027 0.001800 NO RMS Displacement 0.064594 0.001200 NO Predicted change in Energy=-1.496223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.315890 0.261336 0.559321 2 6 0 -4.259104 1.290560 0.493231 3 1 0 -1.208699 -0.207098 0.751565 4 6 0 -1.947803 0.587728 0.666709 5 6 0 -3.823141 2.631172 0.496092 6 6 0 -2.470270 2.945471 0.581065 7 6 0 -1.526333 1.914504 0.676425 8 1 0 -4.558388 3.436163 0.456882 9 1 0 -2.148272 3.983383 0.570867 10 1 0 -0.467693 2.149430 0.747811 11 8 0 -6.173415 -0.220106 0.586621 12 16 0 -5.399962 -1.639626 0.697274 13 8 0 -5.658355 -2.679886 -0.272904 14 6 0 -5.710022 1.086932 0.269786 15 1 0 -6.087623 1.330629 -0.733380 16 1 0 -6.294220 1.731715 0.981807 17 6 0 -3.666392 -1.167389 0.322008 18 1 0 -3.342657 -1.410222 -0.703822 19 1 0 -3.021605 -1.847644 0.954132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397613 0.000000 3 H 2.167174 3.408033 0.000000 4 C 1.410577 2.422020 1.088680 0.000000 5 C 2.424340 1.409721 3.867345 2.778789 0.000000 6 C 2.814271 2.438518 3.399900 2.416456 1.391497 7 C 2.439097 2.809075 2.146564 1.392145 2.412770 8 H 3.410839 2.166681 4.957884 3.869466 1.090934 9 H 3.900910 3.422417 4.298323 3.402918 2.153892 10 H 3.422375 3.895801 2.470289 2.153187 3.399187 11 O 2.897927 2.440373 4.967473 4.302884 3.696184 12 S 2.824189 3.151060 4.429647 4.108460 4.557034 13 O 3.851043 4.278938 5.192654 5.032730 5.671570 14 C 2.548981 1.482078 4.708347 3.815894 2.448716 15 H 3.239903 2.202195 5.326685 4.432862 2.886329 16 H 3.348277 2.138931 5.447434 4.505479 2.674168 17 C 1.490109 2.534193 2.673375 2.480484 3.805777 18 H 2.095317 3.093062 2.849462 2.795671 4.243057 19 H 2.165705 3.404726 2.453376 2.677069 4.572971 6 7 8 9 10 6 C 0.000000 7 C 1.401072 0.000000 8 H 2.148590 3.399559 0.000000 9 H 1.086761 2.162917 2.474086 0.000000 10 H 2.161435 1.086740 4.298152 2.493800 0.000000 11 O 4.871775 5.114685 3.999181 5.819910 6.180287 12 S 5.442399 5.257117 5.150696 6.496745 6.219869 13 O 6.522100 6.251660 6.256882 7.578377 7.162899 14 C 3.747939 4.284096 2.623005 4.600668 5.370235 15 H 4.173814 4.809764 2.861566 4.925105 5.869240 16 H 4.031922 4.781153 2.488735 4.735797 5.846166 17 C 4.291087 3.768757 4.691113 5.375600 4.627556 18 H 4.624289 4.032111 5.129590 5.669424 4.800394 19 H 4.839122 4.057921 5.525177 5.908509 4.747803 11 12 13 14 15 11 O 0.000000 12 S 1.620343 0.000000 13 O 2.656048 1.445737 0.000000 14 C 1.422486 2.777229 3.806061 0.000000 15 H 2.038269 3.367798 4.059623 1.099233 0.000000 16 H 1.995087 3.499514 4.630427 1.124281 1.773533 17 C 2.693052 1.835510 2.570892 3.043207 3.635422 18 H 3.330887 2.499640 2.675854 3.576046 3.879172 19 H 3.566210 2.401214 3.025012 4.038273 4.727535 16 17 18 19 16 H 0.000000 17 C 3.968075 0.000000 18 H 4.628698 1.102769 0.000000 19 H 4.850010 1.130522 1.744483 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 -0.598771 -0.641535 -0.051861 2 6 0 -0.815387 0.737707 0.012094 3 1 0 -1.549929 -2.585247 -0.169857 4 6 0 -1.708658 -1.511380 -0.087172 5 6 0 -2.134847 1.229498 0.079024 6 6 0 -3.224564 0.364291 0.064969 7 6 0 -3.008694 -1.016909 -0.028241 8 1 0 -2.306512 2.306182 0.116693 9 1 0 -4.235767 0.757331 0.128505 10 1 0 -3.853069 -1.700846 -0.044543 11 8 0 1.548461 1.297159 -0.221694 12 16 0 2.173205 -0.192184 -0.352319 13 8 0 3.202423 -0.626176 0.565568 14 6 0 0.256398 1.749962 0.164320 15 1 0 0.356806 2.207776 1.158622 16 1 0 0.073791 2.600837 -0.547492 17 6 0 0.749935 -1.252563 0.115649 18 1 0 0.797374 -1.646271 1.144650 19 1 0 0.846462 -2.187106 -0.513153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4095135 0.6720526 0.5411281 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 339.3618886285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000114 0.000262 0.001202 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656593495652E-01 A.U. after 18 cycles NFock= 17 Conv=0.27D-08 -V/T= 0.9981 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 -0.000395983 -0.005495328 -0.006946869 2 6 0.009630728 0.007818679 -0.011324872 3 1 0.000000859 -0.000544681 -0.001138037 4 6 0.001728194 0.000774719 0.004947029 5 6 0.001049393 0.002443537 0.005748582 6 6 -0.001076317 -0.000184450 0.000509047 7 6 -0.000856108 -0.001480654 0.000283475 8 1 0.000356597 -0.000169033 -0.001439464 9 1 0.000437309 0.000690244 0.000070931 10 1 0.001085735 0.000380404 0.000095218 11 8 -0.014389490 0.008366839 0.003636121 12 16 0.015497258 -0.002795741 0.008083134 13 8 -0.005414189 -0.004245314 -0.010901783 14 6 -0.012122318 -0.002887661 0.008614339 15 1 0.004716635 -0.001541286 -0.006127092 16 1 -0.000951044 -0.003391977 -0.000729322 17 6 0.012664640 0.001243872 0.016146933 18 1 -0.006044474 -0.004301238 -0.004681010 19 1 -0.005917424 0.005319070 -0.004846359 ------------------------------------------------------------------- Cartesian Forces: Max 0.016146933 RMS 0.006069777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013246512 RMS 0.003218493 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.49D-02 DEPred=-1.50D-02 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 6.28D-01 DXNew= 2.4000D+00 1.8844D+00 Trust test= 9.97D-01 RLast= 6.28D-01 DXMaxT set to 1.88D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01569 0.01704 0.01778 0.01989 0.02010 Eigenvalues --- 0.02085 0.02125 0.02153 0.02210 0.02296 Eigenvalues --- 0.03172 0.04056 0.05091 0.07235 0.07720 Eigenvalues --- 0.08076 0.09040 0.11385 0.12143 0.12646 Eigenvalues --- 0.15990 0.15999 0.16002 0.16009 0.16436 Eigenvalues --- 0.20743 0.22000 0.22445 0.22904 0.23820 Eigenvalues --- 0.24383 0.31709 0.33594 0.33652 0.33682 Eigenvalues --- 0.33691 0.34176 0.37179 0.37244 0.37348 Eigenvalues --- 0.37717 0.39144 0.39694 0.39862 0.42273 Eigenvalues --- 0.43019 0.47245 0.48470 0.50582 0.58911 Eigenvalues --- 1.04870 RFO step: Lambda=-7.16891964D-03 EMin= 1.56949884D-02 Quartic linear search produced a step of 0.31289. Iteration 1 RMS(Cart)= 0.05102043 RMS(Int)= 0.00266834 Iteration 2 RMS(Cart)= 0.00273248 RMS(Int)= 0.00086816 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00086815 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64111 0.00476 -0.00135 0.01166 0.01177 2.65288 R2 2.66560 0.00135 -0.00125 0.00264 0.00172 2.66733 R3 2.81590 -0.00213 -0.01695 -0.00909 -0.02572 2.79018 R4 2.66399 0.00232 0.00007 0.00519 0.00566 2.66965 R5 2.80072 0.01325 -0.00829 0.03747 0.02959 2.83031 R6 2.05731 0.00031 -0.00080 0.00143 0.00063 2.05794 R7 2.63077 -0.00039 -0.00206 -0.00198 -0.00444 2.62633 R8 2.62955 0.00021 -0.00119 -0.00061 -0.00214 2.62741 R9 2.06157 -0.00031 -0.00102 -0.00099 -0.00202 2.05955 R10 2.64764 0.00127 -0.00118 0.00421 0.00229 2.64993 R11 2.05368 0.00079 -0.00098 0.00353 0.00255 2.05623 R12 2.05364 0.00115 -0.00030 0.00478 0.00448 2.05813 R13 3.06200 0.00956 0.01556 -0.00007 0.01478 3.07679 R14 2.68811 0.00019 -0.02789 0.00883 -0.01955 2.66855 R15 2.73205 0.01134 0.00257 0.03988 0.04245 2.77450 R16 3.46861 -0.00107 0.02034 -0.02206 -0.00185 3.46676 R17 2.07725 0.00363 0.00223 0.01080 0.01303 2.09028 R18 2.12458 -0.00191 -0.01008 -0.00749 -0.01757 2.10701 R19 2.08393 0.00353 0.00232 0.00999 0.01230 2.09624 R20 2.13638 -0.00929 -0.01931 -0.03141 -0.05072 2.08566 A1 2.08030 -0.00016 -0.00150 0.00173 -0.00043 2.07988 A2 2.14100 0.00004 -0.00327 0.00249 -0.00165 2.13935 A3 2.05118 0.00029 0.01291 0.00081 0.01008 2.06125 A4 2.08462 -0.00080 0.00509 -0.00233 0.00179 2.08641 A5 2.17321 -0.00326 0.00281 -0.02081 -0.01904 2.15418 A6 2.01941 0.00425 -0.00181 0.02902 0.02301 2.04242 A7 2.08915 -0.00038 0.00208 -0.00333 -0.00173 2.08742 A8 2.11144 -0.00010 -0.00227 -0.00222 -0.00361 2.10783 A9 2.08257 0.00048 0.00019 0.00567 0.00537 2.08794 A10 2.11249 -0.00032 -0.00514 -0.00211 -0.00626 2.10624 A11 2.08658 0.00028 0.00444 0.00071 0.00460 2.09118 A12 2.08378 0.00006 0.00086 0.00161 0.00191 2.08569 A13 2.08630 0.00072 0.00082 0.00307 0.00376 2.09006 A14 2.09811 -0.00013 -0.00132 0.00055 -0.00071 2.09740 A15 2.09877 -0.00058 0.00049 -0.00362 -0.00306 2.09571 A16 2.09076 0.00067 0.00313 0.00183 0.00477 2.09553 A17 2.09602 -0.00019 -0.00304 0.00072 -0.00223 2.09378 A18 2.09637 -0.00047 -0.00004 -0.00258 -0.00253 2.09383 A19 2.29785 -0.00870 -0.00488 -0.04185 -0.04677 2.25108 A20 2.09349 -0.00571 -0.01173 -0.05117 -0.06396 2.02953 A21 1.78388 0.00493 -0.00522 0.02938 0.02347 1.80735 A22 1.78926 0.00098 -0.02959 0.02111 -0.00973 1.77953 A23 1.99498 0.00504 0.01379 0.02110 0.03588 2.03086 A24 2.03021 -0.00741 -0.02071 -0.05584 -0.07745 1.95276 A25 1.91178 0.00224 -0.03839 0.06147 0.02153 1.93331 A26 1.78916 -0.00448 0.03364 -0.03962 -0.00631 1.78285 A27 1.84660 0.00382 0.01538 0.05017 0.06406 1.91066 A28 2.02225 0.00223 0.00835 -0.00113 0.00758 2.02983 A29 1.86526 0.00321 -0.00341 0.04008 0.03457 1.89984 A30 1.93235 0.00117 0.01588 0.01225 0.02694 1.95929 A31 1.99412 -0.00673 -0.03190 -0.05843 -0.09035 1.90377 A32 1.84372 -0.00135 0.01074 -0.01008 -0.00109 1.84262 A33 1.79281 0.00143 0.00392 0.01997 0.02299 1.81580 A34 4.02519 -0.00237 -0.00692 -0.03473 -0.04157 3.98362 A35 2.19522 -0.00049 0.00387 -0.07822 -0.07466 2.12056 D1 0.03184 -0.00029 -0.00428 0.00131 -0.00336 0.02848 D2 3.05129 0.00193 0.03574 0.06356 0.09768 -3.13422 D3 -2.94908 -0.00162 -0.04855 -0.03617 -0.08361 -3.03269 D4 0.07037 0.00060 -0.00852 0.02607 0.01743 0.08780 D5 3.10680 0.00030 -0.00535 0.01296 0.00752 3.11432 D6 -0.02601 0.00015 -0.00046 -0.00181 -0.00228 -0.02830 D7 -0.18724 0.00154 0.03408 0.04867 0.08315 -0.10409 D8 2.96313 0.00139 0.03897 0.03390 0.07334 3.03647 D9 -0.47452 0.00070 0.02182 -0.01972 0.00211 -0.47240 D10 1.77027 -0.00392 -0.01864 -0.06519 -0.08468 1.68559 D11 -2.57310 -0.00003 -0.00848 -0.01513 -0.02388 -2.59698 D12 2.82523 -0.00057 -0.01953 -0.05670 -0.07642 2.74880 D13 -1.21317 -0.00519 -0.05998 -0.10217 -0.16322 -1.37639 D14 0.72664 -0.00130 -0.04983 -0.05211 -0.10242 0.62423 D15 -0.01463 0.00024 0.00625 -0.00020 0.00651 -0.00812 D16 -3.12860 -0.00018 0.00097 -0.00908 -0.00773 -3.13633 D17 -3.04458 -0.00131 -0.03089 -0.05388 -0.08537 -3.12994 D18 0.12464 -0.00173 -0.03617 -0.06276 -0.09961 0.02503 D19 0.36845 0.00069 -0.00379 0.00793 0.00449 0.37294 D20 -1.82677 0.00118 -0.00765 0.08615 0.07915 -1.74762 D21 2.36440 -0.00043 0.02303 0.01137 0.03400 2.39840 D22 -2.89118 0.00254 0.03576 0.06625 0.10191 -2.78926 D23 1.19679 0.00303 0.03189 0.14447 0.17657 1.37336 D24 -0.89522 0.00142 0.06258 0.06969 0.13142 -0.76380 D25 0.00219 0.00006 0.00361 0.00121 0.00505 0.00724 D26 -3.12883 0.00003 -0.00027 0.00468 0.00446 -3.12437 D27 -3.13065 -0.00009 0.00849 -0.01346 -0.00473 -3.13539 D28 0.02151 -0.00012 0.00461 -0.00999 -0.00532 0.01620 D29 -0.00927 -0.00002 -0.00322 -0.00036 -0.00383 -0.01310 D30 3.12952 -0.00013 -0.00516 -0.00026 -0.00553 3.12399 D31 3.10474 0.00040 0.00213 0.00849 0.01041 3.11515 D32 -0.03966 0.00029 0.00019 0.00859 0.00870 -0.03095 D33 0.01543 -0.00010 -0.00173 -0.00007 -0.00187 0.01356 D34 -3.13674 -0.00007 0.00211 -0.00351 -0.00128 -3.13802 D35 -3.12336 0.00001 0.00020 -0.00018 -0.00017 -3.12353 D36 0.00766 0.00004 0.00405 -0.00363 0.00042 0.00807 D37 -1.94739 -0.00104 0.05124 0.00956 0.05997 -1.88742 D38 0.01382 0.00099 0.00228 0.03270 0.03439 0.04820 D39 -0.38609 -0.00050 0.00931 -0.03844 -0.02922 -0.41531 D40 -2.45307 -0.00287 0.02849 -0.09786 -0.07000 -2.52307 D41 0.40279 -0.00036 -0.01550 -0.00256 -0.01867 0.38412 D42 -1.77722 -0.00081 0.01263 -0.00566 0.00539 -1.77183 D43 2.54870 0.00156 0.01650 0.00482 0.02054 2.56924 D44 2.58160 -0.00419 -0.04635 -0.03797 -0.08373 2.49787 D45 0.40159 -0.00464 -0.01822 -0.04107 -0.05967 0.34192 D46 -1.55567 -0.00227 -0.01436 -0.03059 -0.04453 -1.60020 Item Value Threshold Converged? Maximum Force 0.013247 0.000450 NO RMS Force 0.003218 0.000300 NO Maximum Displacement 0.254277 0.001800 NO RMS Displacement 0.051086 0.001200 NO Predicted change in Energy=-5.333590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.298041 0.265982 0.501360 2 6 0 -4.246695 1.298503 0.432581 3 1 0 -1.194709 -0.201535 0.734147 4 6 0 -1.933810 0.594271 0.654333 5 6 0 -3.817266 2.643444 0.482549 6 6 0 -2.467674 2.952985 0.608626 7 6 0 -1.522912 1.921042 0.703034 8 1 0 -4.550334 3.448496 0.434469 9 1 0 -2.144501 3.991780 0.629809 10 1 0 -0.465157 2.159525 0.805255 11 8 0 -6.188104 -0.215507 0.665394 12 16 0 -5.374662 -1.622879 0.757804 13 8 0 -5.688160 -2.623675 -0.269688 14 6 0 -5.717293 1.058943 0.280365 15 1 0 -6.051321 1.196071 -0.765170 16 1 0 -6.299395 1.735810 0.948344 17 6 0 -3.655377 -1.155218 0.320925 18 1 0 -3.457516 -1.443713 -0.731750 19 1 0 -3.006919 -1.827274 0.909103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403844 0.000000 3 H 2.167203 3.414042 0.000000 4 C 1.411488 2.427871 1.089013 0.000000 5 C 2.433572 1.412717 3.877501 2.788552 0.000000 6 C 2.814428 2.435820 3.403997 2.418808 1.390364 7 C 2.435360 2.807080 2.148027 1.389795 2.415479 8 H 3.420688 2.171328 4.967167 3.878290 1.089866 9 H 3.902400 3.422260 4.300801 3.404124 2.153564 10 H 3.420978 3.896188 2.472228 2.151683 3.402198 11 O 2.934486 2.472954 4.993889 4.330691 3.718589 12 S 2.818850 3.148421 4.415064 4.094621 4.550028 13 O 3.828486 4.237273 5.202456 5.030321 5.639915 14 C 2.555466 1.497737 4.716831 3.830210 2.482262 15 H 3.170129 2.168357 5.271427 4.396709 2.939846 16 H 3.371694 2.161209 5.464157 4.521934 2.683604 17 C 1.476501 2.526435 2.671171 2.477027 3.805543 18 H 2.114013 3.081918 2.968527 2.897634 4.278877 19 H 2.152377 3.396264 2.440849 2.660893 4.563544 6 7 8 9 10 6 C 0.000000 7 C 1.402282 0.000000 8 H 2.147867 3.401548 0.000000 9 H 1.088110 2.163260 2.474135 0.000000 10 H 2.162942 1.089114 4.299721 2.491614 0.000000 11 O 4.887144 5.131304 4.020017 5.835517 6.197779 12 S 5.423225 5.234344 5.148097 6.478790 6.197748 13 O 6.499393 6.240988 6.217857 7.558496 7.163398 14 C 3.775603 4.302871 2.663739 4.635568 5.391820 15 H 4.220971 4.815361 2.960661 5.002520 5.882152 16 H 4.034726 4.786364 2.501314 4.738566 5.851354 17 C 4.286111 3.762551 4.691270 5.373057 4.625971 18 H 4.701845 4.137979 5.146652 5.755210 4.929495 19 H 4.819954 4.036659 5.517350 5.889241 4.729261 11 12 13 14 15 11 O 0.000000 12 S 1.628166 0.000000 13 O 2.631273 1.468200 0.000000 14 C 1.412138 2.745453 3.723585 0.000000 15 H 2.014393 3.274721 3.868830 1.106130 0.000000 16 H 1.974864 3.488873 4.567530 1.114984 1.813557 17 C 2.723310 1.834532 2.576314 3.025830 3.528273 18 H 3.304030 2.434403 2.565460 3.520547 3.701000 19 H 3.574511 2.381360 3.035269 4.008951 4.605670 16 17 18 19 16 H 0.000000 17 C 3.967685 0.000000 18 H 4.583488 1.109280 0.000000 19 H 4.851548 1.103681 1.744292 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 -0.604624 -0.649908 0.013239 2 6 0 -0.810122 0.737071 0.082791 3 1 0 -1.570222 -2.582654 -0.156707 4 6 0 -1.722268 -1.507285 -0.076632 5 6 0 -2.127846 1.246171 0.096611 6 6 0 -3.220363 0.388621 0.032387 7 6 0 -3.014187 -0.995146 -0.062885 8 1 0 -2.292486 2.322418 0.145548 9 1 0 -4.231919 0.788583 0.060129 10 1 0 -3.867424 -1.669869 -0.116769 11 8 0 1.571651 1.297200 -0.276254 12 16 0 2.152217 -0.219848 -0.387748 13 8 0 3.179609 -0.596372 0.591184 14 6 0 0.305083 1.732934 0.171045 15 1 0 0.461084 2.086471 1.207481 16 1 0 0.108989 2.606133 -0.493981 17 6 0 0.733939 -1.262065 0.129724 18 1 0 0.888254 -1.589678 1.178228 19 1 0 0.820500 -2.192815 -0.457068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3999910 0.6734027 0.5438078 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 339.3802429620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001703 -0.000640 0.003278 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710646143406E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9979 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 -0.001292114 0.005595161 -0.001465053 2 6 0.004388636 0.002743606 -0.000142383 3 1 -0.000016770 -0.000214349 -0.000633844 4 6 -0.000385097 -0.000772805 0.001640684 5 6 -0.001869111 -0.003849159 0.002163134 6 6 0.000714005 0.000002166 -0.000365208 7 6 0.000738412 0.001125243 -0.000071626 8 1 -0.000236876 -0.000453400 -0.000730197 9 1 0.000237051 0.000160855 0.000332930 10 1 0.000072387 0.000334765 0.000289196 11 8 -0.009306089 0.001989935 0.008072244 12 16 0.006793407 -0.016861679 -0.001501263 13 8 -0.001334877 0.007351393 0.002075106 14 6 0.000943488 0.004437182 -0.005711369 15 1 0.000833663 0.002205312 -0.003188125 16 1 -0.001000786 0.000120026 -0.000790293 17 6 -0.000775646 -0.001425792 0.001455723 18 1 -0.000929599 -0.001431541 -0.002905967 19 1 0.002425916 -0.001056917 0.001476311 ------------------------------------------------------------------- Cartesian Forces: Max 0.016861679 RMS 0.003595520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010280351 RMS 0.002029987 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.41D-03 DEPred=-5.33D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-01 DXNew= 3.1692D+00 1.4483D+00 Trust test= 1.01D+00 RLast= 4.83D-01 DXMaxT set to 1.88D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01225 0.01734 0.01769 0.01989 0.02005 Eigenvalues --- 0.02099 0.02125 0.02153 0.02214 0.02300 Eigenvalues --- 0.03586 0.04048 0.05116 0.07115 0.07657 Eigenvalues --- 0.08067 0.08701 0.11630 0.12059 0.12641 Eigenvalues --- 0.15913 0.16000 0.16003 0.16006 0.16142 Eigenvalues --- 0.20951 0.22001 0.22454 0.22927 0.24339 Eigenvalues --- 0.24439 0.31740 0.33642 0.33661 0.33686 Eigenvalues --- 0.33701 0.35581 0.37199 0.37271 0.37470 Eigenvalues --- 0.38516 0.39400 0.39790 0.41441 0.42384 Eigenvalues --- 0.44413 0.46992 0.48505 0.50568 0.57824 Eigenvalues --- 1.04238 RFO step: Lambda=-3.29483372D-03 EMin= 1.22450796D-02 Quartic linear search produced a step of 0.23135. Iteration 1 RMS(Cart)= 0.04936746 RMS(Int)= 0.00199289 Iteration 2 RMS(Cart)= 0.00219848 RMS(Int)= 0.00043296 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00043295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65288 -0.00079 0.00272 -0.00656 -0.00353 2.64935 R2 2.66733 0.00060 0.00040 0.00133 0.00175 2.66908 R3 2.79018 0.00485 -0.00595 0.01043 0.00488 2.79506 R4 2.66965 -0.00369 0.00131 -0.01086 -0.00954 2.66010 R5 2.83031 0.00236 0.00685 0.00608 0.01280 2.84312 R6 2.05794 0.00010 0.00015 0.00032 0.00047 2.05840 R7 2.62633 0.00109 -0.00103 0.00436 0.00333 2.62966 R8 2.62741 0.00099 -0.00050 0.00368 0.00315 2.63056 R9 2.05955 -0.00014 -0.00047 -0.00058 -0.00105 2.05850 R10 2.64993 -0.00052 0.00053 -0.00001 0.00049 2.65042 R11 2.05623 0.00023 0.00059 0.00080 0.00139 2.05762 R12 2.05813 0.00017 0.00104 0.00076 0.00180 2.05993 R13 3.07679 0.01028 0.00342 0.02026 0.02335 3.10013 R14 2.66855 0.00887 -0.00452 0.02320 0.01824 2.68679 R15 2.77450 -0.00618 0.00982 -0.01847 -0.00865 2.76585 R16 3.46676 0.00122 -0.00043 0.01492 0.01470 3.48146 R17 2.09028 0.00304 0.00302 0.00998 0.01300 2.10328 R18 2.10701 0.00012 -0.00406 -0.00138 -0.00544 2.10157 R19 2.09624 0.00296 0.00285 0.01059 0.01344 2.10968 R20 2.08566 0.00286 -0.01173 0.00349 -0.00825 2.07741 A1 2.07988 -0.00025 -0.00010 -0.00040 -0.00069 2.07919 A2 2.13935 0.00113 -0.00038 -0.00189 -0.00320 2.13615 A3 2.06125 -0.00088 0.00233 0.00417 0.00610 2.06735 A4 2.08641 0.00033 0.00041 0.00358 0.00404 2.09045 A5 2.15418 0.00128 -0.00440 -0.00327 -0.00904 2.14514 A6 2.04242 -0.00161 0.00532 -0.00010 0.00509 2.04752 A7 2.08742 -0.00029 -0.00040 -0.00122 -0.00168 2.08574 A8 2.10783 0.00014 -0.00083 -0.00046 -0.00121 2.10662 A9 2.08794 0.00015 0.00124 0.00169 0.00287 2.09081 A10 2.10624 0.00096 -0.00145 0.00091 -0.00053 2.10570 A11 2.09118 -0.00103 0.00106 -0.00364 -0.00264 2.08854 A12 2.08569 0.00007 0.00044 0.00286 0.00325 2.08894 A13 2.09006 -0.00025 0.00087 -0.00091 -0.00004 2.09002 A14 2.09740 0.00034 -0.00016 0.00170 0.00154 2.09894 A15 2.09571 -0.00009 -0.00071 -0.00078 -0.00149 2.09422 A16 2.09553 -0.00092 0.00110 -0.00259 -0.00146 2.09407 A17 2.09378 0.00077 -0.00052 0.00323 0.00270 2.09648 A18 2.09383 0.00014 -0.00059 -0.00062 -0.00122 2.09261 A19 2.25108 -0.00288 -0.01082 -0.01584 -0.02834 2.22274 A20 2.02953 -0.00388 -0.01480 -0.04352 -0.05768 1.97185 A21 1.80735 0.00038 0.00543 -0.00447 -0.00015 1.80720 A22 1.77953 0.00196 -0.00225 0.00508 0.00233 1.78186 A23 2.03086 -0.00102 0.00830 -0.01485 -0.00808 2.02278 A24 1.95276 -0.00170 -0.01792 -0.02803 -0.04539 1.90737 A25 1.93331 0.00042 0.00498 -0.01358 -0.00859 1.92472 A26 1.78285 -0.00100 -0.00146 -0.00987 -0.01163 1.77122 A27 1.91066 0.00006 0.01482 -0.00240 0.01159 1.92226 A28 2.02983 -0.00014 0.00175 -0.00531 -0.00329 2.02654 A29 1.89984 0.00016 0.00800 0.00947 0.01648 1.91632 A30 1.95929 0.00019 0.00623 0.00157 0.00789 1.96718 A31 1.90377 -0.00021 -0.02090 -0.01821 -0.03910 1.86467 A32 1.84262 -0.00017 -0.00025 0.00756 0.00706 1.84969 A33 1.81580 0.00020 0.00532 0.00528 0.01022 1.82602 A34 3.98362 -0.00272 -0.00962 -0.04287 -0.05347 3.93015 A35 2.12056 0.00249 -0.01727 0.06528 0.04810 2.16866 D1 0.02848 -0.00035 -0.00078 -0.00305 -0.00378 0.02470 D2 -3.13422 -0.00056 0.02260 0.00925 0.03150 -3.10271 D3 -3.03269 -0.00029 -0.01934 -0.03122 -0.04999 -3.08267 D4 0.08780 -0.00049 0.00403 -0.01892 -0.01470 0.07310 D5 3.11432 0.00036 0.00174 0.00933 0.01109 3.12541 D6 -0.02830 0.00039 -0.00053 0.00616 0.00557 -0.02273 D7 -0.10409 0.00039 0.01924 0.03597 0.05505 -0.04905 D8 3.03647 0.00042 0.01697 0.03280 0.04952 3.08600 D9 -0.47240 -0.00154 0.00049 -0.03213 -0.03163 -0.50403 D10 1.68559 -0.00180 -0.01959 -0.05265 -0.07281 1.61278 D11 -2.59698 -0.00135 -0.00552 -0.03958 -0.04532 -2.64230 D12 2.74880 -0.00151 -0.01768 -0.05983 -0.07724 2.67157 D13 -1.37639 -0.00176 -0.03776 -0.08034 -0.11842 -1.49481 D14 0.62423 -0.00132 -0.02369 -0.06727 -0.09093 0.53330 D15 -0.00812 0.00010 0.00151 -0.00119 0.00032 -0.00780 D16 -3.13633 -0.00026 -0.00179 -0.01321 -0.01487 3.13199 D17 -3.12994 0.00026 -0.01975 -0.01267 -0.03285 3.12039 D18 0.02503 -0.00010 -0.02304 -0.02469 -0.04804 -0.02301 D19 0.37294 0.00244 0.00104 0.09209 0.09367 0.46661 D20 -1.74762 -0.00005 0.01831 0.02681 0.04556 -1.70206 D21 2.39840 0.00077 0.00786 0.05940 0.06730 2.46570 D22 -2.78926 0.00226 0.02358 0.10414 0.12813 -2.66113 D23 1.37336 -0.00023 0.04085 0.03886 0.08003 1.45339 D24 -0.76380 0.00059 0.03040 0.07145 0.10176 -0.66204 D25 0.00724 -0.00017 0.00117 -0.00491 -0.00373 0.00351 D26 -3.12437 -0.00025 0.00103 -0.00691 -0.00583 -3.13020 D27 -3.13539 -0.00015 -0.00109 -0.00809 -0.00927 3.13853 D28 0.01620 -0.00022 -0.00123 -0.01008 -0.01137 0.00482 D29 -0.01310 0.00010 -0.00089 0.00244 0.00149 -0.01161 D30 3.12399 0.00008 -0.00128 0.00459 0.00332 3.12731 D31 3.11515 0.00046 0.00241 0.01437 0.01665 3.13179 D32 -0.03095 0.00043 0.00201 0.01652 0.01847 -0.01248 D33 0.01356 -0.00008 -0.00043 0.00054 0.00016 0.01372 D34 -3.13802 0.00000 -0.00030 0.00256 0.00228 -3.13574 D35 -3.12353 -0.00006 -0.00004 -0.00161 -0.00167 -3.12520 D36 0.00807 0.00002 0.00010 0.00040 0.00046 0.00853 D37 -1.88742 0.00014 0.01387 0.08275 0.09591 -1.79151 D38 0.04820 0.00100 0.00796 0.06663 0.07399 0.12219 D39 -0.41531 -0.00227 -0.00676 -0.11851 -0.12491 -0.54022 D40 -2.52307 -0.00154 -0.01619 -0.08658 -0.10207 -2.62514 D41 0.38412 0.00039 -0.00432 0.00992 0.00494 0.38907 D42 -1.77183 0.00045 0.00125 0.01615 0.01679 -1.75505 D43 2.56924 0.00040 0.00475 0.01438 0.01873 2.58797 D44 2.49787 -0.00293 -0.01937 -0.03768 -0.05744 2.44043 D45 0.34192 -0.00287 -0.01381 -0.03145 -0.04559 0.29632 D46 -1.60020 -0.00292 -0.01030 -0.03322 -0.04365 -1.64385 Item Value Threshold Converged? Maximum Force 0.010280 0.000450 NO RMS Force 0.002030 0.000300 NO Maximum Displacement 0.183956 0.001800 NO RMS Displacement 0.049819 0.001200 NO Predicted change in Energy=-2.035058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.285543 0.267304 0.460894 2 6 0 -4.236459 1.295483 0.396519 3 1 0 -1.182627 -0.194924 0.707594 4 6 0 -1.924727 0.599686 0.641506 5 6 0 -3.821409 2.637846 0.482059 6 6 0 -2.475332 2.955742 0.639451 7 6 0 -1.523554 1.929368 0.727752 8 1 0 -4.560797 3.435588 0.422804 9 1 0 -2.159793 3.996560 0.691563 10 1 0 -0.469463 2.175447 0.856521 11 8 0 -6.175354 -0.207893 0.762740 12 16 0 -5.350735 -1.624482 0.830461 13 8 0 -5.747777 -2.567349 -0.216226 14 6 0 -5.711796 1.036698 0.255201 15 1 0 -6.000818 1.132066 -0.815387 16 1 0 -6.290506 1.757374 0.873664 17 6 0 -3.647926 -1.158103 0.304117 18 1 0 -3.546681 -1.458455 -0.766337 19 1 0 -2.968549 -1.830905 0.846597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401976 0.000000 3 H 2.167204 3.412327 0.000000 4 C 1.412416 2.426573 1.089259 0.000000 5 C 2.430447 1.407667 3.877967 2.788713 0.000000 6 C 2.813543 2.432498 3.406234 2.419539 1.392031 7 C 2.436858 2.805598 2.151570 1.391557 2.417114 8 H 3.415515 2.164702 4.967268 3.878019 1.089310 9 H 3.902291 3.419856 4.303911 3.405365 2.156609 10 H 3.424593 3.895665 2.479806 2.155701 3.404347 11 O 2.944135 2.480639 4.993049 4.328361 3.703791 12 S 2.824969 3.155330 4.408158 4.089029 4.541769 13 O 3.815278 4.192971 5.227087 5.038008 5.593975 14 C 2.553620 1.504512 4.715392 3.831723 2.487711 15 H 3.122407 2.146714 5.224494 4.361248 2.949672 16 H 3.379421 2.158731 5.470784 4.522628 2.650476 17 C 1.479083 2.524875 2.677351 2.484567 3.804076 18 H 2.133666 3.067931 3.059041 2.974677 4.291113 19 H 2.156788 3.403596 2.425959 2.653187 4.563989 6 7 8 9 10 6 C 0.000000 7 C 1.402541 0.000000 8 H 2.150895 3.403900 0.000000 9 H 1.088845 2.163190 2.480271 0.000000 10 H 2.163214 1.090066 4.302915 2.490156 0.000000 11 O 4.869697 5.119409 3.999663 5.814398 6.184359 12 S 5.411366 5.223764 5.137557 6.465100 6.186029 13 O 6.476543 6.241443 6.152441 7.535424 7.176733 14 C 3.782205 4.308309 2.666001 4.644127 5.398184 15 H 4.227457 4.802381 2.985463 5.022918 5.871951 16 H 4.005807 4.772285 2.451850 4.702117 5.836062 17 C 4.290821 3.771592 4.685020 5.379146 4.639002 18 H 4.754909 4.219323 5.137523 5.814303 5.030723 19 H 4.816447 4.030110 5.518224 5.885361 4.721905 11 12 13 14 15 11 O 0.000000 12 S 1.640521 0.000000 13 O 2.590025 1.463624 0.000000 14 C 1.421790 2.746483 3.634927 0.000000 15 H 2.077604 3.275665 3.756154 1.113009 0.000000 16 H 1.971760 3.510269 4.492844 1.112104 1.824232 17 C 2.738818 1.842310 2.581880 3.013155 3.469044 18 H 3.288146 2.414941 2.525291 3.457897 3.568752 19 H 3.595108 2.391167 3.065297 4.012268 4.553685 16 17 18 19 16 H 0.000000 17 C 3.975880 0.000000 18 H 4.534284 1.116393 0.000000 19 H 4.889977 1.099318 1.753429 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 -0.609753 -0.656150 0.069282 2 6 0 -0.804742 0.730869 0.130078 3 1 0 -1.587231 -2.581065 -0.120479 4 6 0 -1.732705 -1.503408 -0.057409 5 6 0 -2.110544 1.255410 0.094529 6 6 0 -3.212007 0.410638 -0.009838 7 6 0 -3.019957 -0.976113 -0.094461 8 1 0 -2.260440 2.332881 0.150947 9 1 0 -4.219928 0.822335 -0.023408 10 1 0 -3.880508 -1.639492 -0.181781 11 8 0 1.567542 1.282826 -0.340219 12 16 0 2.143100 -0.251394 -0.419005 13 8 0 3.167952 -0.529617 0.588201 14 6 0 0.331702 1.713068 0.215729 15 1 0 0.484610 2.006518 1.278412 16 1 0 0.111996 2.611525 -0.401751 17 6 0 0.730200 -1.273348 0.175492 18 1 0 0.943876 -1.532353 1.240195 19 1 0 0.800908 -2.229521 -0.362312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4013945 0.6743759 0.5470038 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 339.4825815084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003974 -0.000436 0.001660 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734238831074E-01 A.U. after 17 cycles NFock= 16 Conv=0.72D-08 -V/T= 0.9979 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 0.001110933 0.001166478 0.001338124 2 6 -0.000830865 -0.001308223 0.003411079 3 1 -0.000086467 0.000210449 -0.000211466 4 6 -0.001093975 -0.000529621 0.000074358 5 6 0.000378195 -0.000561082 0.000210839 6 6 0.000636531 -0.000196649 -0.000431596 7 6 -0.000013766 0.000432143 -0.000321812 8 1 -0.000119179 0.000278807 0.000074470 9 1 -0.000121658 -0.000236340 0.000274440 10 1 -0.000504987 -0.000099689 0.000157875 11 8 -0.003877731 0.009064940 0.003379533 12 16 0.006636598 -0.008183929 -0.001400522 13 8 -0.001356991 0.001810985 -0.000053083 14 6 0.004718589 0.002562705 -0.006130303 15 1 -0.002312444 -0.003482543 0.002177936 16 1 -0.002623102 0.000473959 -0.001207265 17 6 -0.004866300 -0.000888559 -0.003311963 18 1 0.001037517 0.000817400 0.000214858 19 1 0.003289101 -0.001331234 0.001754500 ------------------------------------------------------------------- Cartesian Forces: Max 0.009064940 RMS 0.002645054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008013375 RMS 0.001350596 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.36D-03 DEPred=-2.04D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 3.1692D+00 1.2136D+00 Trust test= 1.16D+00 RLast= 4.05D-01 DXMaxT set to 1.88D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00633 0.01747 0.01793 0.02004 0.02010 Eigenvalues --- 0.02124 0.02154 0.02188 0.02269 0.02335 Eigenvalues --- 0.03943 0.04056 0.05372 0.07193 0.07825 Eigenvalues --- 0.08110 0.10255 0.11703 0.12251 0.12834 Eigenvalues --- 0.15658 0.16000 0.16004 0.16008 0.16067 Eigenvalues --- 0.21056 0.22001 0.22490 0.23035 0.24389 Eigenvalues --- 0.24466 0.32196 0.33649 0.33663 0.33687 Eigenvalues --- 0.33701 0.35652 0.37154 0.37261 0.37419 Eigenvalues --- 0.38681 0.39441 0.39857 0.41820 0.42444 Eigenvalues --- 0.45354 0.46924 0.48527 0.50563 0.57410 Eigenvalues --- 1.02048 RFO step: Lambda=-2.81496085D-03 EMin= 6.33404977D-03 Quartic linear search produced a step of 0.43104. Iteration 1 RMS(Cart)= 0.06810252 RMS(Int)= 0.00483680 Iteration 2 RMS(Cart)= 0.00543358 RMS(Int)= 0.00123763 Iteration 3 RMS(Cart)= 0.00002979 RMS(Int)= 0.00123733 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64935 0.00068 -0.00152 -0.00021 -0.00196 2.64739 R2 2.66908 -0.00122 0.00076 -0.00354 -0.00295 2.66613 R3 2.79506 0.00065 0.00210 0.00076 0.00386 2.79892 R4 2.66010 -0.00004 -0.00411 -0.00325 -0.00767 2.65244 R5 2.84312 0.00018 0.00552 0.00135 0.00610 2.84921 R6 2.05840 -0.00023 0.00020 -0.00075 -0.00055 2.05786 R7 2.62966 -0.00026 0.00144 -0.00038 0.00136 2.63102 R8 2.63056 -0.00008 0.00136 0.00021 0.00174 2.63230 R9 2.05850 0.00028 -0.00045 0.00050 0.00005 2.05855 R10 2.65042 -0.00088 0.00021 -0.00180 -0.00111 2.64931 R11 2.05762 -0.00025 0.00060 -0.00049 0.00011 2.05773 R12 2.05993 -0.00049 0.00078 -0.00107 -0.00029 2.05964 R13 3.10013 0.00801 0.01006 0.01809 0.02767 3.12781 R14 2.68679 -0.00104 0.00786 -0.00302 0.00369 2.69048 R15 2.76585 -0.00076 -0.00373 -0.00031 -0.00404 2.76181 R16 3.48146 -0.00146 0.00633 0.00321 0.01050 3.49196 R17 2.10328 -0.00179 0.00560 -0.00106 0.00454 2.10783 R18 2.10157 0.00100 -0.00235 -0.00159 -0.00394 2.09763 R19 2.10968 -0.00033 0.00579 0.00376 0.00956 2.11923 R20 2.07741 0.00371 -0.00355 0.00403 0.00048 2.07789 A1 2.07919 0.00023 -0.00030 0.00032 0.00002 2.07921 A2 2.13615 0.00074 -0.00138 -0.00563 -0.00922 2.12693 A3 2.06735 -0.00099 0.00263 0.00480 0.00925 2.07660 A4 2.09045 -0.00073 0.00174 0.00195 0.00450 2.09495 A5 2.14514 0.00137 -0.00390 -0.01142 -0.01919 2.12595 A6 2.04752 -0.00063 0.00220 0.00964 0.01468 2.06219 A7 2.08574 -0.00006 -0.00072 0.00045 -0.00007 2.08567 A8 2.10662 0.00024 -0.00052 -0.00154 -0.00253 2.10409 A9 2.09081 -0.00018 0.00124 0.00104 0.00248 2.09329 A10 2.10570 0.00029 -0.00023 -0.00244 -0.00340 2.10231 A11 2.08854 -0.00003 -0.00114 0.00145 0.00065 2.08920 A12 2.08894 -0.00026 0.00140 0.00099 0.00273 2.09166 A13 2.09002 -0.00002 -0.00002 0.00059 0.00065 2.09067 A14 2.09894 -0.00001 0.00066 0.00003 0.00064 2.09958 A15 2.09422 0.00003 -0.00064 -0.00061 -0.00130 2.09292 A16 2.09407 0.00000 -0.00063 0.00106 0.00064 2.09471 A17 2.09648 0.00002 0.00116 0.00003 0.00108 2.09756 A18 2.09261 -0.00002 -0.00053 -0.00108 -0.00172 2.09089 A19 2.22274 -0.00084 -0.01222 -0.03051 -0.04851 2.17423 A20 1.97185 -0.00194 -0.02486 -0.04128 -0.06446 1.90739 A21 1.80720 0.00040 -0.00006 0.00119 -0.00230 1.80490 A22 1.78186 0.00186 0.00100 0.01717 0.01751 1.79937 A23 2.02278 -0.00170 -0.00348 -0.01428 -0.02300 1.99979 A24 1.90737 0.00414 -0.01957 0.01898 0.00159 1.90896 A25 1.92472 0.00172 -0.00370 0.02514 0.02254 1.94726 A26 1.77122 -0.00071 -0.00501 -0.00597 -0.00998 1.76124 A27 1.92226 -0.00131 0.00500 0.00569 0.00906 1.93132 A28 2.02654 -0.00125 -0.00142 -0.01418 -0.01582 2.01072 A29 1.91632 -0.00093 0.00711 0.00614 0.01220 1.92852 A30 1.96718 -0.00031 0.00340 -0.00543 -0.00122 1.96596 A31 1.86467 0.00196 -0.01686 0.00259 -0.01423 1.85044 A32 1.84969 0.00088 0.00304 0.00770 0.01085 1.86054 A33 1.82602 -0.00009 0.00440 0.00541 0.00976 1.83578 A34 3.93015 0.00244 -0.02305 0.00470 -0.02141 3.90874 A35 2.16866 -0.00136 0.02073 -0.03627 -0.01544 2.15322 D1 0.02470 0.00019 -0.00163 0.00821 0.00668 0.03138 D2 -3.10271 -0.00036 0.01358 -0.00612 0.00763 -3.09508 D3 -3.08267 0.00109 -0.02155 0.02576 0.00475 -3.07792 D4 0.07310 0.00054 -0.00634 0.01143 0.00570 0.07881 D5 3.12541 0.00025 0.00478 0.01105 0.01590 3.14132 D6 -0.02273 0.00006 0.00240 0.00199 0.00438 -0.01835 D7 -0.04905 -0.00059 0.02373 -0.00601 0.01742 -0.03163 D8 3.08600 -0.00078 0.02135 -0.01507 0.00589 3.09189 D9 -0.50403 -0.00135 -0.01363 -0.06010 -0.07342 -0.57745 D10 1.61278 -0.00038 -0.03138 -0.06201 -0.09396 1.51882 D11 -2.64230 -0.00128 -0.01953 -0.05463 -0.07456 -2.71686 D12 2.67157 -0.00047 -0.03329 -0.04259 -0.07518 2.59639 D13 -1.49481 0.00049 -0.05104 -0.04449 -0.09572 -1.59053 D14 0.53330 -0.00041 -0.03919 -0.03711 -0.07632 0.45698 D15 -0.00780 -0.00031 0.00014 -0.01312 -0.01304 -0.02084 D16 3.13199 -0.00014 -0.00641 -0.01180 -0.01815 3.11383 D17 3.12039 0.00022 -0.01416 0.00026 -0.01423 3.10616 D18 -0.02301 0.00040 -0.02071 0.00158 -0.01934 -0.04235 D19 0.46661 0.00140 0.04037 0.09638 0.13748 0.60409 D20 -1.70206 0.00276 0.01964 0.13265 0.15293 -1.54913 D21 2.46570 0.00063 0.02901 0.09746 0.12579 2.59149 D22 -2.66113 0.00086 0.05523 0.08243 0.13849 -2.52264 D23 1.45339 0.00223 0.03450 0.11870 0.15393 1.60733 D24 -0.66204 0.00009 0.04386 0.08350 0.12680 -0.53524 D25 0.00351 -0.00020 -0.00161 -0.00740 -0.00904 -0.00553 D26 -3.13020 -0.00014 -0.00251 -0.00773 -0.01022 -3.14042 D27 3.13853 -0.00038 -0.00400 -0.01649 -0.02063 3.11790 D28 0.00482 -0.00032 -0.00490 -0.01682 -0.02181 -0.01698 D29 -0.01161 0.00018 0.00064 0.00771 0.00834 -0.00327 D30 3.12731 0.00029 0.00143 0.01284 0.01430 -3.14158 D31 3.13179 0.00001 0.00718 0.00639 0.01346 -3.13793 D32 -0.01248 0.00011 0.00796 0.01152 0.01942 0.00694 D33 0.01372 0.00008 0.00007 0.00256 0.00268 0.01641 D34 -3.13574 0.00002 0.00098 0.00290 0.00387 -3.13186 D35 -3.12520 -0.00003 -0.00072 -0.00255 -0.00326 -3.12845 D36 0.00853 -0.00009 0.00020 -0.00222 -0.00207 0.00646 D37 -1.79151 -0.00011 0.04134 0.08639 0.12651 -1.66500 D38 0.12219 0.00147 0.03189 0.09014 0.12016 0.24235 D39 -0.54022 -0.00192 -0.05384 -0.14931 -0.20177 -0.74199 D40 -2.62514 -0.00268 -0.04400 -0.16878 -0.21112 -2.83626 D41 0.38907 0.00014 0.00213 0.01321 0.01375 0.40282 D42 -1.75505 0.00067 0.00724 0.01279 0.01924 -1.73580 D43 2.58797 -0.00044 0.00807 0.00224 0.00967 2.59764 D44 2.44043 -0.00112 -0.02476 -0.02485 -0.05085 2.38958 D45 0.29632 -0.00059 -0.01965 -0.02527 -0.04536 0.25096 D46 -1.64385 -0.00170 -0.01881 -0.03583 -0.05493 -1.69878 Item Value Threshold Converged? Maximum Force 0.008013 0.000450 NO RMS Force 0.001351 0.000300 NO Maximum Displacement 0.354735 0.001800 NO RMS Displacement 0.070210 0.001200 NO Predicted change in Energy=-1.787378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.272146 0.270759 0.446871 2 6 0 -4.224692 1.296276 0.386889 3 1 0 -1.170148 -0.188247 0.692605 4 6 0 -1.915601 0.604134 0.644760 5 6 0 -3.820713 2.636899 0.485132 6 6 0 -2.477575 2.957975 0.667357 7 6 0 -1.522977 1.935161 0.757204 8 1 0 -4.562785 3.431004 0.411770 9 1 0 -2.166988 3.998881 0.743256 10 1 0 -0.473187 2.185838 0.908903 11 8 0 -6.137504 -0.175621 0.897555 12 16 0 -5.318117 -1.613735 0.896528 13 8 0 -5.845624 -2.469065 -0.164645 14 6 0 -5.696585 1.005944 0.236845 15 1 0 -5.953006 0.944348 -0.846945 16 1 0 -6.317729 1.774044 0.743151 17 6 0 -3.642772 -1.152081 0.268268 18 1 0 -3.633377 -1.426809 -0.818970 19 1 0 -2.928320 -1.838654 0.744957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400939 0.000000 3 H 2.165517 3.409913 0.000000 4 C 1.410855 2.424347 1.088970 0.000000 5 C 2.429200 1.403610 3.879431 2.790532 0.000000 6 C 2.810887 2.427411 3.407156 2.420101 1.392952 7 C 2.434365 2.800817 2.153490 1.392275 2.417861 8 H 3.413815 2.161478 4.968684 3.879827 1.089336 9 H 3.899758 3.415438 4.304450 3.405467 2.157876 10 H 3.422743 3.890708 2.483710 2.156876 3.404258 11 O 2.934731 2.467004 4.971597 4.300742 3.667135 12 S 2.817713 3.150155 4.390814 4.069330 4.525412 13 O 3.808330 4.136352 5.272294 5.054184 5.531126 14 C 2.542147 1.507738 4.703449 3.824092 2.498110 15 H 3.051998 2.152503 5.150603 4.317588 3.030814 16 H 3.409286 2.176233 5.509150 4.555996 2.654465 17 C 1.481127 2.519356 2.687546 2.491818 3.799351 18 H 2.148157 3.036271 3.144263 3.036114 4.271944 19 H 2.157937 3.411243 2.412002 2.646291 4.571045 6 7 8 9 10 6 C 0.000000 7 C 1.401956 0.000000 8 H 2.153411 3.405481 0.000000 9 H 1.088903 2.161918 2.484393 0.000000 10 H 2.161507 1.089913 4.303764 2.486670 0.000000 11 O 4.823639 5.076313 3.965283 5.763269 6.136864 12 S 5.387182 5.197803 5.123954 6.438522 6.157130 13 O 6.441176 6.239574 6.065373 7.496064 7.189138 14 C 3.789167 4.307345 2.682726 4.655339 5.397008 15 H 4.292601 4.814578 3.114568 5.117894 5.886655 16 H 4.019232 4.797479 2.436219 4.709411 5.861376 17 C 4.290631 3.776725 4.676717 5.379216 4.647406 18 H 4.771936 4.270943 5.096750 5.833435 5.101329 19 H 4.818386 4.027011 5.527367 5.886973 4.717106 11 12 13 14 15 11 O 0.000000 12 S 1.655164 0.000000 13 O 2.544278 1.461486 0.000000 14 C 1.423743 2.727845 3.501299 0.000000 15 H 2.081262 3.160154 3.482594 1.115414 0.000000 16 H 1.964055 3.535505 4.364740 1.110020 1.830253 17 C 2.751938 1.847868 2.602771 2.979297 3.312990 18 H 3.283684 2.411685 2.531497 3.360039 3.317205 19 H 3.617710 2.405139 3.120169 4.001650 4.407718 16 17 18 19 16 H 0.000000 17 C 3.992884 0.000000 18 H 4.459981 1.121450 0.000000 19 H 4.953755 1.099571 1.764253 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 -0.615507 -0.662162 0.103229 2 6 0 -0.793541 0.726279 0.159477 3 1 0 -1.613376 -2.573806 -0.095113 4 6 0 -1.744847 -1.493726 -0.050412 5 6 0 -2.085507 1.271775 0.101329 6 6 0 -3.196296 0.442770 -0.037288 7 6 0 -3.022667 -0.945732 -0.123269 8 1 0 -2.219594 2.350537 0.171662 9 1 0 -4.197445 0.868680 -0.082140 10 1 0 -3.890959 -1.593919 -0.240884 11 8 0 1.542176 1.252927 -0.434810 12 16 0 2.124518 -0.296391 -0.442647 13 8 0 3.155079 -0.429892 0.585002 14 6 0 0.374742 1.673724 0.263095 15 1 0 0.622754 1.839227 1.337919 16 1 0 0.163683 2.638763 -0.243163 17 6 0 0.721100 -1.285288 0.240814 18 1 0 0.963324 -1.460410 1.321698 19 1 0 0.776425 -2.276935 -0.231024 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4138732 0.6779624 0.5534296 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 339.9853725288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005220 -0.001080 0.002884 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.759501459821E-01 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002039807 -0.002122294 0.000784066 2 6 -0.005894104 -0.001700975 0.003281725 3 1 0.000055526 0.000289965 0.000438606 4 6 -0.000726369 -0.000887852 -0.000782805 5 6 0.000828319 0.001372218 0.000094621 6 6 0.000730506 0.000198989 0.000044804 7 6 0.000070728 0.000501870 -0.000121054 8 1 -0.000051841 0.000398307 0.000592743 9 1 -0.000227512 -0.000201776 -0.000075594 10 1 -0.000347330 -0.000274810 -0.000032541 11 8 0.000494188 0.007166096 0.004520773 12 16 0.004959769 -0.002988568 -0.000832174 13 8 -0.000142444 -0.002098774 -0.001670604 14 6 0.004220355 0.000806888 -0.007396786 15 1 -0.002015438 -0.001602322 0.003646793 16 1 -0.001490687 0.001546921 -0.001773817 17 6 -0.007151968 -0.001352282 -0.004478257 18 1 0.002285056 0.002198000 0.002843421 19 1 0.002363438 -0.001249601 0.000916080 ------------------------------------------------------------------- Cartesian Forces: Max 0.007396786 RMS 0.002573896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006415610 RMS 0.001375173 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.53D-03 DEPred=-1.79D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 5.45D-01 DXNew= 3.1692D+00 1.6345D+00 Trust test= 1.41D+00 RLast= 5.45D-01 DXMaxT set to 1.88D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.01749 0.01816 0.02004 0.02017 Eigenvalues --- 0.02131 0.02155 0.02164 0.02226 0.02320 Eigenvalues --- 0.04020 0.04124 0.05580 0.07417 0.07748 Eigenvalues --- 0.08233 0.10163 0.11682 0.12352 0.12652 Eigenvalues --- 0.15910 0.16000 0.16005 0.16009 0.16044 Eigenvalues --- 0.20156 0.22001 0.22257 0.22799 0.24230 Eigenvalues --- 0.24565 0.33017 0.33644 0.33664 0.33685 Eigenvalues --- 0.33708 0.35190 0.37216 0.37361 0.37577 Eigenvalues --- 0.38606 0.39597 0.40091 0.41668 0.42556 Eigenvalues --- 0.46567 0.47467 0.48659 0.50763 0.57215 Eigenvalues --- 0.99963 RFO step: Lambda=-2.02964894D-03 EMin= 2.99291387D-03 Quartic linear search produced a step of 1.10597. Iteration 1 RMS(Cart)= 0.08970709 RMS(Int)= 0.02260112 Iteration 2 RMS(Cart)= 0.02916891 RMS(Int)= 0.00471548 Iteration 3 RMS(Cart)= 0.00085821 RMS(Int)= 0.00465976 Iteration 4 RMS(Cart)= 0.00000360 RMS(Int)= 0.00465976 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00465976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64739 0.00264 -0.00217 0.00859 0.00495 2.65234 R2 2.66613 -0.00076 -0.00326 -0.00209 -0.00607 2.66006 R3 2.79892 -0.00102 0.00427 -0.00017 0.00754 2.80647 R4 2.65244 0.00212 -0.00848 0.00593 -0.00377 2.64867 R5 2.84921 -0.00266 0.00674 -0.01009 -0.00661 2.84260 R6 2.05786 -0.00015 -0.00060 -0.00033 -0.00094 2.05692 R7 2.63102 0.00011 0.00150 0.00191 0.00462 2.63564 R8 2.63230 0.00017 0.00192 0.00196 0.00462 2.63692 R9 2.05855 0.00029 0.00005 0.00096 0.00101 2.05956 R10 2.64931 -0.00033 -0.00122 0.00049 0.00121 2.65052 R11 2.05773 -0.00026 0.00012 -0.00065 -0.00053 2.05720 R12 2.05964 -0.00040 -0.00032 -0.00107 -0.00139 2.05825 R13 3.12781 0.00642 0.03060 0.00978 0.03902 3.16683 R14 2.69048 -0.00010 0.00408 0.01117 0.01030 2.70078 R15 2.76181 0.00249 -0.00447 0.00788 0.00341 2.76522 R16 3.49196 -0.00342 0.01162 -0.00500 0.01120 3.50316 R17 2.10783 -0.00299 0.00503 -0.00931 -0.00428 2.10354 R18 2.09763 0.00110 -0.00436 0.00452 0.00016 2.09780 R19 2.11923 -0.00328 0.01057 -0.01306 -0.00249 2.11675 R20 2.07789 0.00271 0.00053 0.01069 0.01122 2.08911 A1 2.07921 0.00008 0.00002 0.00145 0.00169 2.08091 A2 2.12693 0.00102 -0.01020 -0.00191 -0.02023 2.10670 A3 2.07660 -0.00112 0.01023 0.00020 0.01830 2.09489 A4 2.09495 -0.00110 0.00498 -0.00296 0.00529 2.10024 A5 2.12595 0.00112 -0.02123 -0.00711 -0.04334 2.08261 A6 2.06219 -0.00001 0.01623 0.01021 0.03813 2.10032 A7 2.08567 0.00012 -0.00008 0.00283 0.00367 2.08934 A8 2.10409 0.00037 -0.00280 -0.00022 -0.00493 2.09916 A9 2.09329 -0.00049 0.00274 -0.00243 0.00124 2.09452 A10 2.10231 0.00014 -0.00376 -0.00015 -0.00678 2.09552 A11 2.08920 0.00024 0.00072 0.00212 0.00427 2.09347 A12 2.09166 -0.00038 0.00301 -0.00192 0.00253 2.09419 A13 2.09067 0.00010 0.00072 0.00046 0.00151 2.09219 A14 2.09958 -0.00022 0.00071 -0.00161 -0.00108 2.09850 A15 2.09292 0.00012 -0.00144 0.00114 -0.00048 2.09245 A16 2.09471 0.00041 0.00071 0.00152 0.00306 2.09777 A17 2.09756 -0.00040 0.00120 -0.00229 -0.00151 2.09605 A18 2.09089 -0.00001 -0.00190 0.00080 -0.00152 2.08937 A19 2.17423 0.00051 -0.05365 -0.01255 -0.08900 2.08523 A20 1.90739 0.00085 -0.07130 0.01228 -0.05336 1.85402 A21 1.80490 -0.00024 -0.00254 -0.00754 -0.02285 1.78205 A22 1.79937 0.00031 0.01937 0.00870 0.02558 1.82495 A23 1.99979 -0.00300 -0.02544 -0.03790 -0.08192 1.91787 A24 1.90896 0.00425 0.00176 0.02833 0.03768 1.94664 A25 1.94726 0.00033 0.02493 0.00382 0.03296 1.98023 A26 1.76124 0.00122 -0.01103 0.00828 0.00348 1.76472 A27 1.93132 -0.00182 0.01002 -0.02004 -0.01572 1.91560 A28 2.01072 -0.00111 -0.01750 -0.01390 -0.03298 1.97774 A29 1.92852 -0.00144 0.01350 -0.01055 0.00104 1.92956 A30 1.96596 -0.00032 -0.00135 -0.00741 -0.00607 1.95989 A31 1.85044 0.00300 -0.01573 0.03955 0.02377 1.87420 A32 1.86054 0.00043 0.01200 0.00059 0.01317 1.87370 A33 1.83578 -0.00027 0.01079 -0.00473 0.00571 1.84149 A34 3.90874 0.00125 -0.02368 -0.00957 -0.04424 3.86451 A35 2.15322 -0.00074 -0.01708 0.01409 -0.00510 2.14812 D1 0.03138 0.00007 0.00739 -0.00339 0.00367 0.03504 D2 -3.09508 -0.00029 0.00844 -0.01443 -0.00505 -3.10013 D3 -3.07792 0.00058 0.00525 0.00634 0.01114 -3.06678 D4 0.07881 0.00022 0.00631 -0.00469 0.00243 0.08123 D5 3.14132 -0.00010 0.01759 -0.01148 0.00630 -3.13557 D6 -0.01835 -0.00003 0.00484 -0.00011 0.00492 -0.01343 D7 -0.03163 -0.00056 0.01926 -0.02097 -0.00184 -0.03347 D8 3.09189 -0.00048 0.00651 -0.00960 -0.00322 3.08867 D9 -0.57745 -0.00131 -0.08120 -0.04084 -0.12009 -0.69755 D10 1.51882 0.00073 -0.10392 -0.00682 -0.11144 1.40737 D11 -2.71686 -0.00076 -0.08247 -0.02447 -0.10745 -2.82432 D12 2.59639 -0.00083 -0.08314 -0.03114 -0.11226 2.48413 D13 -1.59053 0.00122 -0.10586 0.00287 -0.10361 -1.69413 D14 0.45698 -0.00027 -0.08441 -0.01478 -0.09962 0.35736 D15 -0.02084 -0.00008 -0.01443 0.00458 -0.00944 -0.03029 D16 3.11383 0.00016 -0.02008 0.01433 -0.00535 3.10848 D17 3.10616 0.00028 -0.01574 0.01507 -0.00134 3.10482 D18 -0.04235 0.00052 -0.02139 0.02482 0.00275 -0.03961 D19 0.60409 0.00099 0.15205 0.07980 0.23023 0.83432 D20 -1.54913 0.00173 0.16913 0.06571 0.23533 -1.31380 D21 2.59149 0.00085 0.13912 0.06883 0.20381 2.79530 D22 -2.52264 0.00065 0.15317 0.06907 0.22179 -2.30085 D23 1.60733 0.00139 0.17025 0.05498 0.22689 1.83422 D24 -0.53524 0.00051 0.14024 0.05810 0.19537 -0.33986 D25 -0.00553 -0.00003 -0.01000 0.00244 -0.00747 -0.01301 D26 -3.14042 -0.00004 -0.01130 -0.00227 -0.01359 3.12918 D27 3.11790 0.00005 -0.02281 0.01391 -0.00883 3.10908 D28 -0.01698 0.00004 -0.02412 0.00920 -0.01494 -0.03192 D29 -0.00327 0.00005 0.00922 -0.00215 0.00685 0.00358 D30 -3.14158 0.00008 0.01581 -0.00154 0.01415 -3.12743 D31 -3.13793 -0.00020 0.01488 -0.01194 0.00276 -3.13518 D32 0.00694 -0.00016 0.02148 -0.01132 0.01005 0.01700 D33 0.01641 0.00003 0.00297 -0.00129 0.00160 0.01801 D34 -3.13186 0.00004 0.00428 0.00339 0.00769 -3.12417 D35 -3.12845 -0.00001 -0.00360 -0.00191 -0.00567 -3.13412 D36 0.00646 0.00000 -0.00229 0.00277 0.00042 0.00688 D37 -1.66500 0.00139 0.13992 0.06245 0.19815 -1.46684 D38 0.24235 0.00195 0.13290 0.07341 0.19815 0.44050 D39 -0.74199 -0.00197 -0.22315 -0.11876 -0.33559 -1.07757 D40 -2.83626 -0.00168 -0.23349 -0.11020 -0.33855 3.10838 D41 0.40282 -0.00009 0.01521 0.00664 0.01721 0.42003 D42 -1.73580 0.00024 0.02128 -0.00030 0.01985 -1.71595 D43 2.59764 -0.00095 0.01069 -0.01242 -0.00336 2.59428 D44 2.38958 0.00086 -0.05624 0.02046 -0.04011 2.34947 D45 0.25096 0.00119 -0.05017 0.01353 -0.03747 0.21349 D46 -1.69878 0.00000 -0.06075 0.00140 -0.06069 -1.75947 Item Value Threshold Converged? Maximum Force 0.006416 0.000450 NO RMS Force 0.001375 0.000300 NO Maximum Displacement 0.552070 0.001800 NO RMS Displacement 0.111304 0.001200 NO Predicted change in Energy=-2.283310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.259051 0.276317 0.424999 2 6 0 -4.214979 1.302676 0.372497 3 1 0 -1.159887 -0.183672 0.683612 4 6 0 -1.908589 0.605557 0.647044 5 6 0 -3.822704 2.642468 0.497435 6 6 0 -2.481096 2.961039 0.711285 7 6 0 -1.525199 1.938176 0.796671 8 1 0 -4.566155 3.436082 0.424794 9 1 0 -2.175260 3.999949 0.821892 10 1 0 -0.481220 2.188852 0.979908 11 8 0 -6.030156 -0.094246 1.094716 12 16 0 -5.270897 -1.584105 0.984289 13 8 0 -5.987055 -2.332427 -0.049325 14 6 0 -5.665659 0.949624 0.189139 15 1 0 -5.884210 0.652206 -0.861038 16 1 0 -6.360021 1.757008 0.502709 17 6 0 -3.651799 -1.138044 0.199367 18 1 0 -3.741181 -1.351353 -0.896631 19 1 0 -2.894728 -1.849054 0.578128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403556 0.000000 3 H 2.164477 3.411688 0.000000 4 C 1.407641 2.425034 1.088474 0.000000 5 C 2.433439 1.401618 3.887457 2.799147 0.000000 6 C 2.809788 2.423076 3.411095 2.424909 1.395397 7 C 2.430259 2.796194 2.156032 1.394721 2.421590 8 H 3.419450 2.162748 4.977175 3.888949 1.089871 9 H 3.898405 3.411406 4.307295 3.409337 2.159189 10 H 3.417902 3.885256 2.485407 2.157545 3.406473 11 O 2.874867 2.401637 4.888408 4.204457 3.566398 12 S 2.796694 3.134128 4.353393 4.026596 4.494242 13 O 3.804278 4.065976 5.334407 5.074502 5.452792 14 C 2.510126 1.504240 4.672349 3.800478 2.521358 15 H 2.947312 2.175098 5.040225 4.252300 3.171183 16 H 3.437223 2.196493 5.553411 4.600209 2.687387 17 C 1.485118 2.510829 2.712000 2.505861 3.796093 18 H 2.151386 2.979771 3.244030 3.093675 4.230918 19 H 2.161800 3.423266 2.407135 2.646193 4.587093 6 7 8 9 10 6 C 0.000000 7 C 1.402597 0.000000 8 H 2.157595 3.410195 0.000000 9 H 1.088624 2.161972 2.488375 0.000000 10 H 2.160540 1.089177 4.307020 2.484917 0.000000 11 O 4.698683 4.951183 3.880117 5.630017 6.001367 12 S 5.340024 5.145087 5.100194 6.386783 6.097231 13 O 6.394612 6.233933 5.959819 7.442297 7.198298 14 C 3.802613 4.299969 2.728903 4.678433 5.388822 15 H 4.402738 4.837634 3.337754 5.272186 5.911232 16 H 4.066849 4.847138 2.458316 4.758664 5.913925 17 C 4.293610 3.787126 4.670063 5.382070 4.661550 18 H 4.771785 4.312638 5.034508 5.834540 5.165442 19 H 4.829681 4.033172 5.545254 5.898126 4.721348 11 12 13 14 15 11 O 0.000000 12 S 1.675813 0.000000 13 O 2.513990 1.463293 0.000000 14 C 1.429194 2.684751 3.306361 0.000000 15 H 2.098444 2.963524 3.094752 1.113146 0.000000 16 H 1.971402 3.546992 4.143348 1.110106 1.818459 17 C 2.747317 1.853794 2.634733 2.900706 3.051740 18 H 3.284081 2.435583 2.593141 3.190142 2.933954 19 H 3.630032 2.425149 3.192152 3.957521 4.155058 16 17 18 19 16 H 0.000000 17 C 3.975905 0.000000 18 H 4.298649 1.120134 0.000000 19 H 5.001763 1.105509 1.771751 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 -0.614833 -0.668561 0.153698 2 6 0 -0.774789 0.724991 0.202643 3 1 0 -1.631870 -2.565860 -0.071810 4 6 0 -1.746118 -1.483920 -0.038233 5 6 0 -2.051513 1.294881 0.103985 6 6 0 -3.168750 0.479382 -0.080070 7 6 0 -3.012188 -0.912049 -0.161841 8 1 0 -2.171676 2.375856 0.173786 9 1 0 -4.160143 0.919958 -0.170263 10 1 0 -3.884070 -1.544919 -0.321848 11 8 0 1.448620 1.196548 -0.573208 12 16 0 2.092530 -0.347140 -0.469496 13 8 0 3.150021 -0.282151 0.539818 14 6 0 0.438709 1.600974 0.353676 15 1 0 0.830813 1.579832 1.395262 16 1 0 0.267385 2.651518 0.038490 17 6 0 0.721248 -1.285938 0.351963 18 1 0 0.966644 -1.350588 1.442973 19 1 0 0.762705 -2.325286 -0.022454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4356509 0.6862933 0.5659168 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 341.0215465286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007177 -0.002576 0.002249 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782560141068E-01 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002112814 -0.003444887 -0.000634276 2 6 -0.003977841 0.001309481 -0.001768941 3 1 0.000117809 0.000302927 0.000646654 4 6 -0.000418906 -0.000019437 -0.000486474 5 6 0.001028468 0.000440744 0.000729614 6 6 0.000714860 -0.001234892 0.000588881 7 6 -0.001369966 0.000798208 0.000118510 8 1 0.000179722 -0.000198963 0.000666073 9 1 -0.000159542 -0.000141839 -0.000425042 10 1 0.000025706 -0.000230193 -0.000378493 11 8 0.001858653 0.001775307 0.001881239 12 16 0.002491572 0.000804851 -0.001194314 13 8 0.002092442 -0.003490585 -0.001823505 14 6 -0.000498125 0.001884525 -0.001352705 15 1 -0.000702910 -0.000236172 0.003416130 16 1 0.000613838 0.001504654 -0.002020700 17 6 -0.005041740 -0.001536032 -0.001186501 18 1 0.001664714 0.001538494 0.003794632 19 1 -0.000731568 0.000173810 -0.000570781 ------------------------------------------------------------------- Cartesian Forces: Max 0.005041740 RMS 0.001667407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004734927 RMS 0.001283741 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.31D-03 DEPred=-2.28D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.41D-01 DXNew= 3.1692D+00 2.5218D+00 Trust test= 1.01D+00 RLast= 8.41D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00502 0.01746 0.01851 0.01999 0.02011 Eigenvalues --- 0.02127 0.02155 0.02167 0.02222 0.02361 Eigenvalues --- 0.04087 0.04325 0.05465 0.07292 0.07764 Eigenvalues --- 0.08368 0.09921 0.11584 0.12298 0.12484 Eigenvalues --- 0.15648 0.16000 0.16004 0.16009 0.16050 Eigenvalues --- 0.18963 0.21487 0.22000 0.22692 0.24024 Eigenvalues --- 0.24531 0.32920 0.33651 0.33676 0.33683 Eigenvalues --- 0.33718 0.35131 0.37196 0.37336 0.37710 Eigenvalues --- 0.38496 0.39637 0.39917 0.41509 0.42512 Eigenvalues --- 0.46205 0.46595 0.48561 0.50672 0.57189 Eigenvalues --- 0.99132 RFO step: Lambda=-7.26770377D-04 EMin= 5.01508166D-03 Quartic linear search produced a step of -0.01398. Iteration 1 RMS(Cart)= 0.01059650 RMS(Int)= 0.00012274 Iteration 2 RMS(Cart)= 0.00011519 RMS(Int)= 0.00004954 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65234 0.00268 -0.00007 0.00562 0.00559 2.65792 R2 2.66006 -0.00058 0.00008 -0.00193 -0.00184 2.65822 R3 2.80647 -0.00181 -0.00011 -0.00204 -0.00217 2.80429 R4 2.64867 0.00033 0.00005 -0.00091 -0.00084 2.64783 R5 2.84260 -0.00168 0.00009 -0.00371 -0.00358 2.83902 R6 2.05692 -0.00012 0.00001 -0.00038 -0.00036 2.05655 R7 2.63564 -0.00063 -0.00006 -0.00088 -0.00096 2.63468 R8 2.63692 -0.00057 -0.00006 -0.00082 -0.00089 2.63603 R9 2.05956 -0.00031 -0.00001 -0.00080 -0.00082 2.05874 R10 2.65052 -0.00160 -0.00002 -0.00380 -0.00384 2.64668 R11 2.05720 -0.00022 0.00001 -0.00065 -0.00064 2.05656 R12 2.05825 -0.00009 0.00002 -0.00043 -0.00041 2.05784 R13 3.16683 0.00400 -0.00055 0.00449 0.00395 3.17077 R14 2.70078 0.00143 -0.00014 0.00772 0.00763 2.70842 R15 2.76522 0.00205 -0.00005 0.00235 0.00230 2.76752 R16 3.50316 -0.00473 -0.00016 -0.00502 -0.00524 3.49792 R17 2.10354 -0.00302 0.00006 -0.00783 -0.00777 2.09577 R18 2.09780 0.00014 0.00000 0.00095 0.00095 2.09875 R19 2.11675 -0.00414 0.00003 -0.01019 -0.01015 2.10659 R20 2.08911 -0.00081 -0.00016 0.00108 0.00092 2.09003 A1 2.08091 -0.00034 -0.00002 0.00014 0.00011 2.08102 A2 2.10670 0.00103 0.00028 0.00087 0.00124 2.10794 A3 2.09489 -0.00069 -0.00026 -0.00110 -0.00145 2.09344 A4 2.10024 -0.00093 -0.00007 -0.00257 -0.00273 2.09751 A5 2.08261 0.00010 0.00061 -0.00180 -0.00107 2.08153 A6 2.10032 0.00082 -0.00053 0.00427 0.00356 2.10388 A7 2.08934 0.00029 -0.00005 0.00214 0.00208 2.09142 A8 2.09916 0.00022 0.00007 0.00025 0.00033 2.09950 A9 2.09452 -0.00051 -0.00002 -0.00233 -0.00235 2.09217 A10 2.09552 0.00024 0.00009 0.00125 0.00136 2.09689 A11 2.09347 -0.00003 -0.00006 -0.00059 -0.00066 2.09281 A12 2.09419 -0.00021 -0.00004 -0.00065 -0.00070 2.09349 A13 2.09219 0.00035 -0.00002 0.00073 0.00069 2.09288 A14 2.09850 -0.00034 0.00002 -0.00113 -0.00111 2.09740 A15 2.09245 -0.00001 0.00001 0.00042 0.00043 2.09287 A16 2.09777 0.00046 -0.00004 0.00059 0.00053 2.09830 A17 2.09605 -0.00048 0.00002 -0.00143 -0.00140 2.09465 A18 2.08937 0.00002 0.00002 0.00084 0.00087 2.09024 A19 2.08523 0.00067 0.00124 -0.00109 0.00038 2.08561 A20 1.85402 0.00355 0.00075 0.02314 0.02384 1.87787 A21 1.78205 -0.00024 0.00032 -0.00418 -0.00377 1.77828 A22 1.82495 -0.00273 -0.00036 -0.00827 -0.00857 1.81637 A23 1.91787 -0.00147 0.00114 -0.00964 -0.00829 1.90958 A24 1.94664 0.00200 -0.00053 0.01451 0.01390 1.96053 A25 1.98023 -0.00064 -0.00046 0.00273 0.00224 1.98247 A26 1.76472 0.00271 -0.00005 0.01904 0.01891 1.78363 A27 1.91560 -0.00117 0.00022 -0.01040 -0.01015 1.90545 A28 1.97774 0.00058 0.00046 -0.00104 -0.00057 1.97716 A29 1.92956 -0.00081 -0.00001 -0.00572 -0.00574 1.92382 A30 1.95989 -0.00022 0.00008 -0.00193 -0.00189 1.95801 A31 1.87420 0.00106 -0.00033 0.01596 0.01563 1.88984 A32 1.87370 -0.00041 -0.00018 -0.00360 -0.00379 1.86992 A33 1.84149 -0.00018 -0.00008 -0.00297 -0.00306 1.83843 A34 3.86451 0.00053 0.00062 0.00488 0.00560 3.87011 A35 2.14812 -0.00159 0.00007 -0.01880 -0.01870 2.12941 D1 0.03504 -0.00022 -0.00005 -0.00989 -0.00992 0.02512 D2 -3.10013 0.00034 0.00007 0.00793 0.00796 -3.09217 D3 -3.06678 -0.00050 -0.00016 -0.00712 -0.00724 -3.07402 D4 0.08123 0.00006 -0.00003 0.01070 0.01064 0.09188 D5 -3.13557 -0.00028 -0.00009 -0.00573 -0.00583 -3.14140 D6 -0.01343 -0.00012 -0.00007 -0.00168 -0.00175 -0.01518 D7 -0.03347 0.00004 0.00003 -0.00844 -0.00842 -0.04190 D8 3.08867 0.00019 0.00004 -0.00439 -0.00435 3.08432 D9 -0.69755 -0.00012 0.00168 -0.01093 -0.00926 -0.70680 D10 1.40737 0.00107 0.00156 0.00480 0.00635 1.41372 D11 -2.82432 0.00017 0.00150 -0.00392 -0.00240 -2.82672 D12 2.48413 -0.00041 0.00157 -0.00816 -0.00659 2.47754 D13 -1.69413 0.00078 0.00145 0.00757 0.00902 -1.68512 D14 0.35736 -0.00012 0.00139 -0.00115 0.00026 0.35762 D15 -0.03029 0.00039 0.00013 0.01464 0.01476 -0.01553 D16 3.10848 0.00049 0.00007 0.01859 0.01865 3.12712 D17 3.10482 -0.00018 0.00002 -0.00338 -0.00338 3.10144 D18 -0.03961 -0.00007 -0.00004 0.00056 0.00051 -0.03909 D19 0.83432 -0.00139 -0.00322 -0.00070 -0.00390 0.83042 D20 -1.31380 0.00020 -0.00329 0.01810 0.01481 -1.29899 D21 2.79530 0.00066 -0.00285 0.01831 0.01550 2.81081 D22 -2.30085 -0.00083 -0.00310 0.01715 0.01408 -2.28677 D23 1.83422 0.00076 -0.00317 0.03595 0.03278 1.86700 D24 -0.33986 0.00123 -0.00273 0.03616 0.03348 -0.30639 D25 -0.01301 0.00027 0.00010 0.00848 0.00859 -0.00442 D26 3.12918 0.00023 0.00019 0.00689 0.00708 3.13626 D27 3.10908 0.00043 0.00012 0.01259 0.01271 3.12179 D28 -0.03192 0.00039 0.00021 0.01100 0.01120 -0.02072 D29 0.00358 -0.00022 -0.00010 -0.00773 -0.00783 -0.00425 D30 -3.12743 -0.00029 -0.00020 -0.00925 -0.00945 -3.13688 D31 -3.13518 -0.00033 -0.00004 -0.01167 -0.01173 3.13628 D32 0.01700 -0.00040 -0.00014 -0.01319 -0.01334 0.00366 D33 0.01801 -0.00008 -0.00002 -0.00375 -0.00377 0.01424 D34 -3.12417 -0.00004 -0.00011 -0.00216 -0.00226 -3.12644 D35 -3.13412 -0.00002 0.00008 -0.00224 -0.00217 -3.13630 D36 0.00688 0.00002 -0.00001 -0.00065 -0.00066 0.00621 D37 -1.46684 0.00272 -0.00277 0.02234 0.01963 -1.44721 D38 0.44050 0.00082 -0.00277 0.01932 0.01663 0.45713 D39 -1.07757 0.00062 0.00469 -0.01862 -0.01398 -1.09155 D40 3.10838 0.00056 0.00473 -0.02768 -0.02296 3.08542 D41 0.42003 -0.00074 -0.00024 -0.00509 -0.00527 0.41476 D42 -1.71595 -0.00085 -0.00028 -0.00850 -0.00878 -1.72473 D43 2.59428 -0.00094 0.00005 -0.01092 -0.01085 2.58343 D44 2.34947 0.00213 0.00056 0.01579 0.01640 2.36587 D45 0.21349 0.00202 0.00052 0.01237 0.01289 0.22638 D46 -1.75947 0.00193 0.00085 0.00995 0.01082 -1.74865 Item Value Threshold Converged? Maximum Force 0.004735 0.000450 NO RMS Force 0.001284 0.000300 NO Maximum Displacement 0.040651 0.001800 NO RMS Displacement 0.010581 0.001200 NO Predicted change in Energy=-3.651539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.262874 0.277150 0.421905 2 6 0 -4.218420 1.307623 0.364148 3 1 0 -1.165883 -0.186080 0.694059 4 6 0 -1.913359 0.603533 0.647731 5 6 0 -3.821671 2.644548 0.500163 6 6 0 -2.479211 2.958730 0.712082 7 6 0 -1.526852 1.935080 0.794113 8 1 0 -4.563664 3.440066 0.441214 9 1 0 -2.171162 3.996685 0.822173 10 1 0 -0.481649 2.182295 0.973748 11 8 0 -6.020554 -0.087599 1.104449 12 16 0 -5.269124 -1.582927 0.983197 13 8 0 -5.970296 -2.348225 -0.049983 14 6 0 -5.668196 0.955703 0.187105 15 1 0 -5.900570 0.635350 -0.848915 16 1 0 -6.362549 1.771076 0.481198 17 6 0 -3.655245 -1.135849 0.194657 18 1 0 -3.730370 -1.344042 -0.897912 19 1 0 -2.898195 -1.846066 0.576359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406512 0.000000 3 H 2.164723 3.414378 0.000000 4 C 1.406668 2.426822 1.088281 0.000000 5 C 2.433712 1.401171 3.886292 2.798066 0.000000 6 C 2.808772 2.423234 3.408077 2.423073 1.394926 7 C 2.429207 2.796983 2.153981 1.394215 2.419906 8 H 3.420010 2.161585 4.975720 3.887504 1.089439 9 H 3.897049 3.410588 4.303781 3.407400 2.157810 10 H 3.416039 3.885888 2.481049 2.156055 3.404953 11 O 2.864212 2.396326 4.872982 4.189905 3.558776 12 S 2.792844 3.137273 4.344120 4.019242 4.494441 13 O 3.800712 4.075021 5.320795 5.065414 5.463245 14 C 2.510207 1.502345 4.672419 3.799342 2.521876 15 H 2.949700 2.180161 5.047057 4.258969 3.190409 16 H 3.441412 2.196766 5.557078 4.602845 2.686890 17 C 1.483968 2.513254 2.710791 2.502976 3.796371 18 H 2.142133 2.976963 3.232931 3.079543 4.227505 19 H 2.159836 3.425460 2.402147 2.641122 4.585218 6 7 8 9 10 6 C 0.000000 7 C 1.400563 0.000000 8 H 2.156385 3.407601 0.000000 9 H 1.088285 2.160124 2.485763 0.000000 10 H 2.159068 1.088960 4.304466 2.483836 0.000000 11 O 4.687770 4.937702 3.873866 5.619509 5.987402 12 S 5.337019 5.139721 5.101165 6.383994 6.090723 13 O 6.397827 6.229238 5.976973 7.446608 7.190194 14 C 3.802281 4.298647 2.730682 4.677620 5.387356 15 H 4.420464 4.849562 3.364251 5.291464 5.922824 16 H 4.067450 4.848586 2.454204 4.757870 5.915801 17 C 4.291429 3.784179 4.671725 5.379515 4.657121 18 H 4.761441 4.297800 5.037393 5.823503 5.147072 19 H 4.824938 4.028035 5.543937 5.892940 4.714372 11 12 13 14 15 11 O 0.000000 12 S 1.677902 0.000000 13 O 2.538832 1.464508 0.000000 14 C 1.433233 2.690291 3.326171 0.000000 15 H 2.086308 2.945524 3.089478 1.109036 0.000000 16 H 1.989994 3.563273 4.171889 1.110608 1.809004 17 C 2.742488 1.851022 2.624723 2.902864 3.044285 18 H 3.291358 2.442008 2.597044 3.197069 2.937713 19 H 3.622183 2.419930 3.175260 3.959082 4.147660 16 17 18 19 16 H 0.000000 17 C 3.982689 0.000000 18 H 4.305144 1.114762 0.000000 19 H 5.009443 1.105997 1.765791 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 -0.610027 -0.666051 0.155227 2 6 0 -0.777371 0.729321 0.211889 3 1 0 -1.617894 -2.566454 -0.087045 4 6 0 -1.736204 -1.485568 -0.041825 5 6 0 -2.056748 1.290286 0.103290 6 6 0 -3.168739 0.468315 -0.080168 7 6 0 -3.005099 -0.920301 -0.161050 8 1 0 -2.182815 2.370850 0.161315 9 1 0 -4.162132 0.903801 -0.168973 10 1 0 -3.873187 -1.558637 -0.318483 11 8 0 1.434411 1.199871 -0.581195 12 16 0 2.092383 -0.339599 -0.469581 13 8 0 3.153039 -0.295607 0.539310 14 6 0 0.431950 1.608657 0.358018 15 1 0 0.850323 1.582572 1.384781 16 1 0 0.251829 2.664451 0.064237 17 6 0 0.726653 -1.279205 0.353951 18 1 0 0.959159 -1.352573 1.441725 19 1 0 0.770492 -2.317267 -0.025173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4306009 0.6871050 0.5664612 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 341.0402457510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000599 -0.000191 -0.001131 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787610426509E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000974639 -0.001041135 -0.000929592 2 6 -0.001821729 0.000011379 -0.000698744 3 1 0.000118479 0.000044685 0.000366809 4 6 -0.000358534 -0.000603059 -0.000338623 5 6 -0.000117668 0.000093811 0.000422021 6 6 0.000593118 0.000001361 0.000360950 7 6 -0.000128865 0.000684047 0.000389463 8 1 0.000007368 0.000045637 0.000284970 9 1 -0.000082370 0.000156705 -0.000242569 10 1 0.000247845 -0.000111872 -0.000237408 11 8 0.001244250 0.002021212 0.001103239 12 16 0.001593439 0.001193469 -0.002007167 13 8 0.001604667 -0.001636387 -0.000559340 14 6 -0.001351249 -0.000398663 -0.000099012 15 1 -0.000027511 0.000255962 0.000845220 16 1 0.000939647 -0.000015684 -0.000701797 17 6 -0.003382451 -0.001141710 0.001096592 18 1 0.000455001 0.000485008 0.001496258 19 1 -0.000508076 -0.000044765 -0.000551270 ------------------------------------------------------------------- Cartesian Forces: Max 0.003382451 RMS 0.000944391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003758837 RMS 0.000647285 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -5.05D-04 DEPred=-3.65D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 9.83D-02 DXNew= 4.2411D+00 2.9505D-01 Trust test= 1.38D+00 RLast= 9.83D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00502 0.01723 0.01868 0.01980 0.02003 Eigenvalues --- 0.02122 0.02156 0.02170 0.02224 0.02246 Eigenvalues --- 0.04063 0.04542 0.05203 0.06913 0.07414 Eigenvalues --- 0.08130 0.09173 0.11687 0.11734 0.12563 Eigenvalues --- 0.14181 0.15998 0.16000 0.16010 0.16039 Eigenvalues --- 0.19307 0.21033 0.22001 0.22704 0.24044 Eigenvalues --- 0.24391 0.31970 0.33638 0.33659 0.33686 Eigenvalues --- 0.33775 0.35245 0.36637 0.37323 0.37527 Eigenvalues --- 0.38478 0.39467 0.39863 0.41468 0.42636 Eigenvalues --- 0.45179 0.46657 0.48538 0.51111 0.57782 Eigenvalues --- 0.96039 RFO step: Lambda=-1.43295516D-04 EMin= 5.01706770D-03 Quartic linear search produced a step of 0.66179. Iteration 1 RMS(Cart)= 0.00954072 RMS(Int)= 0.00008755 Iteration 2 RMS(Cart)= 0.00009144 RMS(Int)= 0.00002097 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65792 0.00087 0.00370 0.00043 0.00415 2.66207 R2 2.65822 -0.00001 -0.00122 0.00049 -0.00073 2.65749 R3 2.80429 -0.00055 -0.00144 0.00046 -0.00096 2.80333 R4 2.64783 0.00050 -0.00056 0.00155 0.00099 2.64882 R5 2.83902 -0.00080 -0.00237 0.00025 -0.00212 2.83690 R6 2.05655 0.00006 -0.00024 0.00047 0.00023 2.05678 R7 2.63468 0.00057 -0.00063 0.00249 0.00185 2.63654 R8 2.63603 0.00047 -0.00059 0.00214 0.00155 2.63758 R9 2.05874 0.00001 -0.00054 0.00057 0.00003 2.05877 R10 2.64668 -0.00010 -0.00254 0.00151 -0.00104 2.64564 R11 2.05656 0.00010 -0.00042 0.00083 0.00040 2.05696 R12 2.05784 0.00017 -0.00027 0.00094 0.00066 2.05850 R13 3.17077 0.00158 0.00261 -0.00012 0.00248 3.17325 R14 2.70842 -0.00050 0.00505 -0.00516 -0.00012 2.70830 R15 2.76752 0.00048 0.00152 -0.00085 0.00067 2.76819 R16 3.49792 -0.00376 -0.00347 -0.00464 -0.00811 3.48981 R17 2.09577 -0.00086 -0.00514 0.00007 -0.00507 2.09071 R18 2.09875 -0.00078 0.00063 -0.00316 -0.00253 2.09621 R19 2.10659 -0.00159 -0.00672 -0.00121 -0.00792 2.09867 R20 2.09003 -0.00051 0.00061 -0.00039 0.00022 2.09025 A1 2.08102 -0.00001 0.00007 0.00069 0.00075 2.08177 A2 2.10794 0.00011 0.00082 -0.00117 -0.00036 2.10759 A3 2.09344 -0.00009 -0.00096 0.00089 -0.00009 2.09336 A4 2.09751 -0.00031 -0.00180 -0.00109 -0.00296 2.09455 A5 2.08153 0.00009 -0.00071 0.00152 0.00074 2.08227 A6 2.10388 0.00022 0.00236 -0.00049 0.00181 2.10569 A7 2.09142 0.00010 0.00138 0.00022 0.00159 2.09301 A8 2.09950 0.00014 0.00022 0.00061 0.00081 2.10031 A9 2.09217 -0.00024 -0.00156 -0.00076 -0.00232 2.08984 A10 2.09689 0.00019 0.00090 0.00130 0.00219 2.09907 A11 2.09281 -0.00002 -0.00044 -0.00011 -0.00054 2.09227 A12 2.09349 -0.00018 -0.00046 -0.00119 -0.00165 2.09184 A13 2.09288 -0.00005 0.00046 -0.00076 -0.00032 2.09256 A14 2.09740 -0.00013 -0.00073 -0.00066 -0.00139 2.09601 A15 2.09287 0.00018 0.00028 0.00143 0.00173 2.09460 A16 2.09830 0.00003 0.00035 -0.00071 -0.00038 2.09792 A17 2.09465 -0.00019 -0.00093 -0.00062 -0.00154 2.09310 A18 2.09024 0.00016 0.00058 0.00134 0.00192 2.09216 A19 2.08561 -0.00013 0.00025 -0.00221 -0.00202 2.08360 A20 1.87787 0.00194 0.01578 0.01183 0.02766 1.90553 A21 1.77828 0.00029 -0.00250 0.00213 -0.00045 1.77783 A22 1.81637 -0.00167 -0.00567 -0.00596 -0.01162 1.80475 A23 1.90958 -0.00057 -0.00549 -0.00261 -0.00812 1.90145 A24 1.96053 0.00044 0.00920 0.00015 0.00935 1.96988 A25 1.98247 -0.00049 0.00148 -0.00440 -0.00289 1.97958 A26 1.78363 0.00090 0.01252 -0.00306 0.00945 1.79309 A27 1.90545 -0.00022 -0.00672 -0.00060 -0.00734 1.89811 A28 1.97716 0.00035 -0.00038 0.00139 0.00099 1.97816 A29 1.92382 -0.00014 -0.00380 -0.00095 -0.00478 1.91904 A30 1.95801 -0.00001 -0.00125 0.00308 0.00182 1.95983 A31 1.88984 0.00011 0.01035 -0.00232 0.00803 1.89787 A32 1.86992 -0.00018 -0.00250 0.00115 -0.00135 1.86856 A33 1.83843 -0.00016 -0.00202 -0.00276 -0.00479 1.83364 A34 3.87011 -0.00013 0.00371 -0.00246 0.00123 3.87134 A35 2.12941 -0.00014 -0.01238 0.01215 -0.00023 2.12919 D1 0.02512 -0.00010 -0.00657 -0.00277 -0.00931 0.01581 D2 -3.09217 0.00015 0.00527 0.00013 0.00538 -3.08679 D3 -3.07402 -0.00041 -0.00479 -0.01391 -0.01867 -3.09269 D4 0.09188 -0.00016 0.00704 -0.01101 -0.00398 0.08789 D5 -3.14140 -0.00019 -0.00386 -0.00583 -0.00969 3.13210 D6 -0.01518 -0.00007 -0.00116 -0.00113 -0.00229 -0.01747 D7 -0.04190 0.00012 -0.00558 0.00517 -0.00042 -0.04231 D8 3.08432 0.00024 -0.00288 0.00987 0.00699 3.09131 D9 -0.70680 0.00021 -0.00613 0.01061 0.00449 -0.70231 D10 1.41372 0.00048 0.00420 0.00788 0.01207 1.42579 D11 -2.82672 0.00018 -0.00159 0.00575 0.00416 -2.82256 D12 2.47754 -0.00011 -0.00436 -0.00061 -0.00495 2.47259 D13 -1.68512 0.00017 0.00597 -0.00333 0.00262 -1.68249 D14 0.35762 -0.00013 0.00017 -0.00547 -0.00528 0.35234 D15 -0.01553 0.00020 0.00977 0.00567 0.01542 -0.00011 D16 3.12712 0.00021 0.01234 0.00412 0.01644 -3.13963 D17 3.10144 -0.00005 -0.00223 0.00276 0.00052 3.10196 D18 -0.03909 -0.00005 0.00034 0.00120 0.00154 -0.03755 D19 0.83042 -0.00030 -0.00258 0.00833 0.00574 0.83616 D20 -1.29899 -0.00016 0.00980 -0.00382 0.00597 -1.29302 D21 2.81081 0.00017 0.01026 0.00039 0.01064 2.82144 D22 -2.28677 -0.00004 0.00932 0.01125 0.02059 -2.26618 D23 1.86700 0.00010 0.02169 -0.00090 0.02082 1.88782 D24 -0.30639 0.00043 0.02215 0.00331 0.02549 -0.28090 D25 -0.00442 0.00012 0.00568 0.00212 0.00781 0.00339 D26 3.13626 0.00015 0.00468 0.00559 0.01027 -3.13666 D27 3.12179 0.00025 0.00841 0.00683 0.01524 3.13703 D28 -0.02072 0.00028 0.00741 0.01030 0.01770 -0.00302 D29 -0.00425 -0.00014 -0.00519 -0.00465 -0.00986 -0.01411 D30 -3.13688 -0.00019 -0.00625 -0.00641 -0.01268 3.13363 D31 3.13628 -0.00014 -0.00776 -0.00310 -0.01087 3.12541 D32 0.00366 -0.00020 -0.00883 -0.00486 -0.01369 -0.01004 D33 0.01424 -0.00002 -0.00250 0.00076 -0.00175 0.01249 D34 -3.12644 -0.00005 -0.00150 -0.00270 -0.00421 -3.13064 D35 -3.13630 0.00003 -0.00144 0.00250 0.00105 -3.13524 D36 0.00621 0.00000 -0.00044 -0.00096 -0.00141 0.00481 D37 -1.44721 0.00162 0.01299 0.00681 0.01980 -1.42741 D38 0.45713 0.00055 0.01100 0.00506 0.01607 0.47319 D39 -1.09155 0.00008 -0.00925 -0.00453 -0.01377 -1.10533 D40 3.08542 0.00042 -0.01520 0.00341 -0.01174 3.07368 D41 0.41476 -0.00043 -0.00349 -0.00572 -0.00919 0.40557 D42 -1.72473 -0.00056 -0.00581 -0.00375 -0.00957 -1.73430 D43 2.58343 -0.00033 -0.00718 -0.00002 -0.00718 2.57624 D44 2.36587 0.00122 0.01085 0.00589 0.01673 2.38259 D45 0.22638 0.00110 0.00853 0.00785 0.01635 0.24272 D46 -1.74865 0.00132 0.00716 0.01158 0.01873 -1.72992 Item Value Threshold Converged? Maximum Force 0.003759 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.041198 0.001800 NO RMS Displacement 0.009544 0.001200 NO Predicted change in Energy=-1.640783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.264830 0.277357 0.413839 2 6 0 -4.221567 1.309679 0.355331 3 1 0 -1.169392 -0.187955 0.699857 4 6 0 -1.916001 0.602017 0.643815 5 6 0 -3.822430 2.644805 0.506576 6 6 0 -2.478413 2.957933 0.715561 7 6 0 -1.526955 1.933722 0.791387 8 1 0 -4.564391 3.441354 0.462794 9 1 0 -2.170589 3.996223 0.825232 10 1 0 -0.479606 2.177889 0.964714 11 8 0 -6.014208 -0.076699 1.109716 12 16 0 -5.269970 -1.576634 0.983000 13 8 0 -5.948495 -2.364910 -0.048525 14 6 0 -5.670870 0.959311 0.180855 15 1 0 -5.913023 0.631102 -0.847571 16 1 0 -6.360319 1.780620 0.464732 17 6 0 -3.659237 -1.135802 0.194575 18 1 0 -3.725323 -1.346309 -0.893856 19 1 0 -2.904227 -1.846653 0.579460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408708 0.000000 3 H 2.165451 3.417218 0.000000 4 C 1.406283 2.428918 1.088403 0.000000 5 C 2.433994 1.401695 3.885936 2.797551 0.000000 6 C 2.809800 2.425921 3.407403 2.423179 1.395746 7 C 2.430287 2.800091 2.153542 1.395196 2.419910 8 H 3.420837 2.161739 4.975349 3.886974 1.089455 9 H 3.898278 3.412453 4.304121 3.408571 2.157881 10 H 3.416571 3.889398 2.478542 2.156288 3.406226 11 O 2.858090 2.388451 4.863394 4.180074 3.546019 12 S 2.789591 3.134313 4.338587 4.013811 4.488084 13 O 3.794393 4.080194 5.304624 5.054009 5.470424 14 C 2.511647 1.501225 4.674279 3.800136 2.522640 15 H 2.954526 2.183681 5.056424 4.266294 3.203013 16 H 3.441576 2.192718 5.556644 4.601428 2.681314 17 C 1.483459 2.514444 2.711651 2.502140 3.796968 18 H 2.135044 2.976743 3.227149 3.071490 4.230796 19 H 2.160760 3.427543 2.403212 2.641348 4.584933 6 7 8 9 10 6 C 0.000000 7 C 1.400011 0.000000 8 H 2.156128 3.406896 0.000000 9 H 1.088499 2.160861 2.483853 0.000000 10 H 2.160041 1.089312 4.305083 2.487010 0.000000 11 O 4.676130 4.927329 3.859685 5.607408 5.977961 12 S 5.331661 5.135122 5.093982 6.378698 6.086409 13 O 6.399840 6.223641 5.990817 7.449835 7.181395 14 C 3.804232 4.300495 2.732091 4.678677 5.389674 15 H 4.433291 4.860103 3.381328 5.303595 5.932871 16 H 4.064256 4.846809 2.446099 4.753177 5.915285 17 C 4.292369 3.784810 4.673499 5.380658 4.656577 18 H 4.761461 4.293189 5.046409 5.823668 5.138962 19 H 4.825338 4.029023 5.543714 5.893881 4.714249 11 12 13 14 15 11 O 0.000000 12 S 1.679212 0.000000 13 O 2.565492 1.464861 0.000000 14 C 1.433171 2.689827 3.343671 0.000000 15 H 2.083793 2.939151 3.100939 1.106354 0.000000 16 H 1.996354 3.567718 4.197434 1.109268 1.801000 17 C 2.739538 1.846729 2.609695 2.904540 3.047552 18 H 3.296241 2.441633 2.587398 3.202505 2.949293 19 H 3.617443 2.415056 3.151274 3.960635 4.150729 16 17 18 19 16 H 0.000000 17 C 3.984262 0.000000 18 H 4.308904 1.110569 0.000000 19 H 5.011471 1.106113 1.759319 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 -0.605704 -0.665788 0.161079 2 6 0 -0.777078 0.731134 0.221886 3 1 0 -1.606686 -2.568231 -0.099543 4 6 0 -1.728241 -1.488170 -0.041974 5 6 0 -2.058354 1.286226 0.099597 6 6 0 -3.168489 0.460116 -0.082743 7 6 0 -3.000314 -0.927564 -0.160809 8 1 0 -2.188214 2.366956 0.145094 9 1 0 -4.163058 0.893772 -0.169939 10 1 0 -3.865768 -1.571237 -0.313367 11 8 0 1.420227 1.207421 -0.584153 12 16 0 2.090260 -0.328163 -0.471064 13 8 0 3.153887 -0.316133 0.536096 14 6 0 0.428559 1.613706 0.367428 15 1 0 0.859275 1.588578 1.386188 16 1 0 0.238355 2.669847 0.086605 17 6 0 0.733750 -1.274704 0.350123 18 1 0 0.962442 -1.358528 1.433652 19 1 0 0.781797 -2.310594 -0.034728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4241057 0.6883468 0.5671296 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 341.0605392474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001408 -0.000261 -0.000924 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789425083333E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363867 0.000591611 -0.000150947 2 6 0.000839755 0.000116342 -0.000031679 3 1 -0.000004043 0.000012099 -0.000034808 4 6 -0.000335670 -0.000008306 0.000060746 5 6 -0.000136340 -0.000431370 -0.000048007 6 6 0.000131763 -0.000184261 0.000048999 7 6 -0.000195233 0.000189736 -0.000036995 8 1 0.000013397 0.000039684 0.000002758 9 1 -0.000063190 -0.000028344 0.000002594 10 1 -0.000026293 -0.000054153 -0.000035166 11 8 0.000327947 0.000081616 0.000289408 12 16 0.001016679 0.000575766 -0.001116930 13 8 0.000377287 -0.000233213 -0.000008960 14 6 -0.000936808 -0.000194460 0.000382961 15 1 0.000345442 -0.000088664 -0.000438066 16 1 0.000266031 0.000035778 0.000071497 17 6 -0.001573700 -0.000074142 0.001995248 18 1 -0.000232698 -0.000306343 -0.000655165 19 1 -0.000178194 -0.000039376 -0.000297487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001995248 RMS 0.000483376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001804427 RMS 0.000258469 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -1.81D-04 DEPred=-1.64D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.97D-02 DXNew= 4.2411D+00 2.6899D-01 Trust test= 1.11D+00 RLast= 8.97D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00503 0.01705 0.01867 0.01979 0.02003 Eigenvalues --- 0.02123 0.02155 0.02174 0.02223 0.02237 Eigenvalues --- 0.04095 0.04547 0.05284 0.06353 0.07324 Eigenvalues --- 0.08128 0.09181 0.11400 0.11789 0.12606 Eigenvalues --- 0.14018 0.15997 0.16000 0.16013 0.16040 Eigenvalues --- 0.19289 0.21555 0.22001 0.22705 0.24085 Eigenvalues --- 0.24401 0.31396 0.33639 0.33660 0.33686 Eigenvalues --- 0.33765 0.35315 0.36948 0.37325 0.37547 Eigenvalues --- 0.38885 0.39432 0.40086 0.41410 0.42681 Eigenvalues --- 0.45404 0.47043 0.48542 0.51175 0.57918 Eigenvalues --- 0.95258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.17356831D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10666 -0.10666 Iteration 1 RMS(Cart)= 0.00225710 RMS(Int)= 0.00000537 Iteration 2 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66207 -0.00059 0.00044 -0.00126 -0.00081 2.66126 R2 2.65749 -0.00037 -0.00008 -0.00092 -0.00100 2.65649 R3 2.80333 0.00023 -0.00010 0.00015 0.00005 2.80338 R4 2.64882 -0.00047 0.00011 -0.00112 -0.00102 2.64780 R5 2.83690 0.00017 -0.00023 0.00074 0.00051 2.83741 R6 2.05678 -0.00001 0.00002 -0.00005 -0.00002 2.05676 R7 2.63654 -0.00006 0.00020 -0.00039 -0.00019 2.63635 R8 2.63758 -0.00012 0.00017 -0.00046 -0.00030 2.63728 R9 2.05877 0.00002 0.00000 0.00004 0.00005 2.05882 R10 2.64564 -0.00026 -0.00011 -0.00076 -0.00087 2.64477 R11 2.05696 -0.00004 0.00004 -0.00017 -0.00013 2.05684 R12 2.05850 -0.00004 0.00007 -0.00016 -0.00009 2.05841 R13 3.17325 -0.00011 0.00026 -0.00078 -0.00052 3.17273 R14 2.70830 -0.00011 -0.00001 -0.00003 -0.00004 2.70826 R15 2.76819 -0.00004 0.00007 0.00063 0.00070 2.76888 R16 3.48981 -0.00180 -0.00087 -0.00303 -0.00389 3.48592 R17 2.09071 0.00036 -0.00054 0.00092 0.00038 2.09108 R18 2.09621 -0.00012 -0.00027 -0.00031 -0.00058 2.09563 R19 2.09867 0.00071 -0.00085 0.00203 0.00119 2.09986 R20 2.09025 -0.00020 0.00002 -0.00088 -0.00085 2.08940 A1 2.08177 0.00002 0.00008 0.00005 0.00013 2.08189 A2 2.10759 -0.00023 -0.00004 -0.00076 -0.00080 2.10679 A3 2.09336 0.00021 -0.00001 0.00072 0.00071 2.09407 A4 2.09455 0.00017 -0.00032 0.00037 0.00005 2.09461 A5 2.08227 -0.00018 0.00008 -0.00010 -0.00003 2.08225 A6 2.10569 0.00000 0.00019 -0.00024 -0.00005 2.10564 A7 2.09301 0.00002 0.00017 0.00006 0.00023 2.09324 A8 2.10031 -0.00004 0.00009 -0.00017 -0.00008 2.10022 A9 2.08984 0.00002 -0.00025 0.00010 -0.00015 2.08970 A10 2.09907 -0.00005 0.00023 -0.00019 0.00004 2.09911 A11 2.09227 0.00006 -0.00006 0.00034 0.00028 2.09255 A12 2.09184 -0.00001 -0.00018 -0.00015 -0.00032 2.09152 A13 2.09256 -0.00006 -0.00003 -0.00007 -0.00010 2.09245 A14 2.09601 -0.00002 -0.00015 -0.00026 -0.00041 2.09560 A15 2.09460 0.00008 0.00018 0.00033 0.00052 2.09512 A16 2.09792 -0.00004 -0.00004 0.00002 -0.00002 2.09790 A17 2.09310 -0.00003 -0.00016 -0.00030 -0.00046 2.09264 A18 2.09216 0.00007 0.00021 0.00028 0.00048 2.09264 A19 2.08360 -0.00027 -0.00022 -0.00008 -0.00030 2.08330 A20 1.90553 0.00038 0.00295 0.00265 0.00560 1.91113 A21 1.77783 0.00005 -0.00005 -0.00016 -0.00022 1.77762 A22 1.80475 -0.00034 -0.00124 -0.00154 -0.00278 1.80197 A23 1.90145 0.00014 -0.00087 0.00104 0.00017 1.90163 A24 1.96988 -0.00044 0.00100 -0.00419 -0.00320 1.96669 A25 1.97958 -0.00021 -0.00031 -0.00080 -0.00111 1.97847 A26 1.79309 0.00010 0.00101 0.00115 0.00216 1.79525 A27 1.89811 0.00031 -0.00078 0.00280 0.00201 1.90012 A28 1.97816 0.00052 0.00011 0.00226 0.00236 1.98052 A29 1.91904 0.00007 -0.00051 0.00073 0.00022 1.91926 A30 1.95983 -0.00005 0.00019 0.00081 0.00100 1.96083 A31 1.89787 -0.00038 0.00086 -0.00310 -0.00225 1.89562 A32 1.86856 -0.00018 -0.00014 0.00008 -0.00007 1.86849 A33 1.83364 -0.00004 -0.00051 -0.00117 -0.00168 1.83196 A34 3.87134 -0.00029 0.00013 -0.00315 -0.00302 3.86831 A35 2.12919 0.00001 -0.00002 -0.00135 -0.00138 2.12781 D1 0.01581 -0.00004 -0.00099 -0.00035 -0.00134 0.01447 D2 -3.08679 -0.00006 0.00057 -0.00131 -0.00074 -3.08753 D3 -3.09269 -0.00009 -0.00199 -0.00057 -0.00256 -3.09525 D4 0.08789 -0.00011 -0.00042 -0.00153 -0.00196 0.08593 D5 3.13210 0.00002 -0.00103 0.00127 0.00024 3.13233 D6 -0.01747 0.00002 -0.00024 -0.00005 -0.00029 -0.01776 D7 -0.04231 0.00006 -0.00004 0.00146 0.00142 -0.04089 D8 3.09131 0.00006 0.00075 0.00014 0.00089 3.09220 D9 -0.70231 0.00004 0.00048 0.00189 0.00237 -0.69994 D10 1.42579 -0.00004 0.00129 -0.00001 0.00128 1.42707 D11 -2.82256 -0.00008 0.00044 -0.00050 -0.00006 -2.82262 D12 2.47259 0.00000 -0.00053 0.00168 0.00116 2.47375 D13 -1.68249 -0.00008 0.00028 -0.00022 0.00006 -1.68243 D14 0.35234 -0.00012 -0.00056 -0.00071 -0.00127 0.35107 D15 -0.00011 0.00003 0.00164 -0.00013 0.00151 0.00140 D16 -3.13963 0.00001 0.00175 0.00030 0.00205 -3.13757 D17 3.10196 0.00004 0.00006 0.00085 0.00090 3.10287 D18 -0.03755 0.00003 0.00016 0.00128 0.00145 -0.03611 D19 0.83616 -0.00004 0.00061 -0.00052 0.00009 0.83625 D20 -1.29302 -0.00006 0.00064 0.00083 0.00147 -1.29155 D21 2.82144 0.00005 0.00113 0.00109 0.00222 2.82367 D22 -2.26618 -0.00007 0.00220 -0.00150 0.00069 -2.26549 D23 1.88782 -0.00008 0.00222 -0.00015 0.00207 1.88989 D24 -0.28090 0.00003 0.00272 0.00011 0.00283 -0.27808 D25 0.00339 0.00002 0.00083 0.00093 0.00177 0.00516 D26 -3.13666 0.00001 0.00110 0.00075 0.00185 -3.13481 D27 3.13703 0.00002 0.00163 -0.00038 0.00124 3.13827 D28 -0.00302 0.00001 0.00189 -0.00057 0.00132 -0.00170 D29 -0.01411 0.00002 -0.00105 0.00102 -0.00004 -0.01415 D30 3.13363 -0.00001 -0.00135 0.00043 -0.00093 3.13270 D31 3.12541 0.00003 -0.00116 0.00058 -0.00058 3.12483 D32 -0.01004 0.00001 -0.00146 -0.00001 -0.00147 -0.01151 D33 0.01249 -0.00004 -0.00019 -0.00142 -0.00161 0.01089 D34 -3.13064 -0.00003 -0.00045 -0.00124 -0.00169 -3.13233 D35 -3.13524 -0.00002 0.00011 -0.00083 -0.00072 -3.13596 D36 0.00481 -0.00001 -0.00015 -0.00065 -0.00080 0.00401 D37 -1.42741 0.00030 0.00211 0.00043 0.00254 -1.42488 D38 0.47319 0.00007 0.00171 -0.00046 0.00126 0.47445 D39 -1.10533 -0.00004 -0.00147 0.00117 -0.00030 -1.10562 D40 3.07368 0.00008 -0.00125 0.00100 -0.00025 3.07344 D41 0.40557 -0.00008 -0.00098 -0.00083 -0.00181 0.40377 D42 -1.73430 -0.00025 -0.00102 -0.00103 -0.00205 -1.73635 D43 2.57624 0.00007 -0.00077 0.00177 0.00100 2.57724 D44 2.38259 0.00023 0.00178 0.00146 0.00325 2.38584 D45 0.24272 0.00006 0.00174 0.00126 0.00300 0.24572 D46 -1.72992 0.00038 0.00200 0.00406 0.00606 -1.72387 Item Value Threshold Converged? Maximum Force 0.001804 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.011261 0.001800 NO RMS Displacement 0.002257 0.001200 NO Predicted change in Energy=-1.252299D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.265068 0.278011 0.414138 2 6 0 -4.221390 1.310136 0.355729 3 1 0 -1.169936 -0.187705 0.699117 4 6 0 -1.916559 0.602255 0.643350 5 6 0 -3.822448 2.644647 0.507935 6 6 0 -2.478452 2.957751 0.716043 7 6 0 -1.527180 1.933859 0.789994 8 1 0 -4.564412 3.441333 0.466168 9 1 0 -2.171028 3.996102 0.825584 10 1 0 -0.479386 2.177499 0.961060 11 8 0 -6.014764 -0.076191 1.109582 12 16 0 -5.270991 -1.575992 0.982208 13 8 0 -5.942536 -2.368796 -0.050937 14 6 0 -5.670962 0.959864 0.180977 15 1 0 -5.909383 0.630851 -0.848279 16 1 0 -6.359153 1.782443 0.463015 17 6 0 -3.661169 -1.135003 0.196836 18 1 0 -3.727799 -1.347244 -0.891865 19 1 0 -2.907229 -1.846767 0.580834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408278 0.000000 3 H 2.165106 3.416551 0.000000 4 C 1.405756 2.428182 1.088390 0.000000 5 C 2.433195 1.401157 3.885176 2.796804 0.000000 6 C 2.809078 2.425345 3.406816 2.422678 1.395589 7 C 2.429683 2.799355 2.153351 1.395095 2.419304 8 H 3.420177 2.161449 4.974601 3.886243 1.089478 9 H 3.897489 3.411622 4.303769 3.408249 2.157434 10 H 3.415729 3.888617 2.477834 2.155875 3.405821 11 O 2.858308 2.388804 4.863463 4.180065 3.545587 12 S 2.789938 3.134306 4.338910 4.013951 4.487427 13 O 3.793509 4.081943 5.300703 5.051502 5.471902 14 C 2.511496 1.501495 4.673823 3.799634 2.522380 15 H 2.951372 2.181831 5.052409 4.262443 3.201561 16 H 3.440794 2.191942 5.555646 4.600218 2.679605 17 C 1.483484 2.513523 2.712177 2.502220 3.795859 18 H 2.135700 2.976876 3.227758 3.072137 4.231264 19 H 2.161138 3.426912 2.405133 2.642545 4.584292 6 7 8 9 10 6 C 0.000000 7 C 1.399550 0.000000 8 H 2.155810 3.406188 0.000000 9 H 1.088431 2.160707 2.482989 0.000000 10 H 2.159882 1.089264 4.304606 2.487434 0.000000 11 O 4.676022 4.927560 3.858818 5.607008 5.978427 12 S 5.331411 5.135380 5.093044 6.378287 6.086758 13 O 6.400018 6.222168 5.993681 7.450134 7.179063 14 C 3.803941 4.300058 2.731936 4.678013 5.389214 15 H 4.430898 4.856488 3.381646 5.301136 5.928803 16 H 4.062661 4.845390 2.443976 4.751014 5.914032 17 C 4.291740 3.784662 4.672391 5.379971 4.656227 18 H 4.762271 4.293835 5.047241 5.824476 5.139001 19 H 4.825507 4.030064 5.542869 5.894151 4.715263 11 12 13 14 15 11 O 0.000000 12 S 1.678935 0.000000 13 O 2.570614 1.465230 0.000000 14 C 1.433149 2.689333 3.347762 0.000000 15 H 2.084282 2.937411 3.103986 1.106554 0.000000 16 H 1.997792 3.568297 4.203629 1.108958 1.802207 17 C 2.737443 1.844670 2.605431 2.903099 3.043842 18 H 3.294172 2.438425 2.579881 3.201503 2.945177 19 H 3.615423 2.412839 3.144001 3.959202 4.146551 16 17 18 19 16 H 0.000000 17 C 3.982644 0.000000 18 H 4.307512 1.111196 0.000000 19 H 5.010072 1.105662 1.758323 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 -0.605599 -0.665564 0.160296 2 6 0 -0.777898 0.730773 0.221951 3 1 0 -1.604987 -2.568446 -0.100369 4 6 0 -1.727150 -1.488491 -0.042346 5 6 0 -2.058945 1.284949 0.099280 6 6 0 -3.168578 0.458311 -0.082529 7 6 0 -2.999687 -0.928869 -0.159657 8 1 0 -2.189578 2.365663 0.143496 9 1 0 -4.163203 0.891789 -0.169139 10 1 0 -3.864623 -1.573626 -0.310225 11 8 0 1.419432 1.209465 -0.583644 12 16 0 2.090592 -0.325359 -0.471028 13 8 0 3.153398 -0.321623 0.537599 14 6 0 0.427357 1.614221 0.368131 15 1 0 0.856501 1.585304 1.387671 16 1 0 0.234747 2.670291 0.089914 17 6 0 0.735177 -1.272433 0.346716 18 1 0 0.965794 -1.357534 1.430381 19 1 0 0.785167 -2.307811 -0.037968 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4246673 0.6884337 0.5671913 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 341.0882027401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000404 0.000007 -0.000184 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789590609880E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200413 0.000042932 -0.000095663 2 6 0.000322231 0.000074518 0.000094074 3 1 0.000015368 -0.000020263 -0.000030486 4 6 0.000020355 -0.000201122 0.000018408 5 6 -0.000317241 -0.000014812 -0.000020674 6 6 0.000164180 0.000166767 -0.000020950 7 6 0.000158070 0.000132858 0.000032542 8 1 -0.000010231 0.000052617 -0.000036168 9 1 -0.000010322 0.000019166 0.000037474 10 1 0.000012168 -0.000008888 0.000014538 11 8 0.000154644 0.000087644 0.000041145 12 16 0.000560290 0.000146945 -0.000734055 13 8 0.000203815 0.000123816 0.000212188 14 6 -0.000538326 -0.000216048 0.000115719 15 1 0.000103271 -0.000043879 -0.000336292 16 1 0.000081843 -0.000067063 0.000117574 17 6 -0.001134650 0.000005031 0.001319136 18 1 -0.000088876 -0.000166523 -0.000579071 19 1 0.000102999 -0.000113695 -0.000149441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001319136 RMS 0.000307033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000963338 RMS 0.000149034 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.66D-05 DEPred=-1.25D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 4.2411D+00 4.8144D-02 Trust test= 1.32D+00 RLast= 1.60D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00497 0.01709 0.01856 0.01993 0.01998 Eigenvalues --- 0.02123 0.02157 0.02175 0.02227 0.02284 Eigenvalues --- 0.04025 0.04476 0.05204 0.05689 0.07309 Eigenvalues --- 0.08249 0.09439 0.10795 0.11785 0.12462 Eigenvalues --- 0.13987 0.15999 0.16001 0.16007 0.16038 Eigenvalues --- 0.19021 0.20886 0.22000 0.22713 0.24027 Eigenvalues --- 0.24422 0.30681 0.33638 0.33662 0.33685 Eigenvalues --- 0.33800 0.34689 0.36954 0.37260 0.37567 Eigenvalues --- 0.38327 0.39383 0.40053 0.41072 0.43011 Eigenvalues --- 0.45439 0.46613 0.48556 0.51683 0.55524 Eigenvalues --- 0.94604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-4.32766536D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49208 -0.50167 0.00958 Iteration 1 RMS(Cart)= 0.00159737 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66126 0.00001 -0.00044 0.00069 0.00025 2.66150 R2 2.65649 0.00010 -0.00048 0.00042 -0.00006 2.65643 R3 2.80338 0.00017 0.00003 0.00025 0.00028 2.80366 R4 2.64780 0.00006 -0.00051 0.00046 -0.00005 2.64775 R5 2.83741 0.00029 0.00027 0.00083 0.00110 2.83851 R6 2.05676 0.00002 -0.00001 0.00010 0.00009 2.05685 R7 2.63635 0.00027 -0.00011 0.00075 0.00064 2.63699 R8 2.63728 0.00028 -0.00016 0.00082 0.00066 2.63795 R9 2.05882 0.00005 0.00002 0.00017 0.00019 2.05901 R10 2.64477 0.00019 -0.00042 0.00069 0.00027 2.64504 R11 2.05684 0.00002 -0.00007 0.00010 0.00003 2.05687 R12 2.05841 0.00001 -0.00005 0.00007 0.00002 2.05843 R13 3.17273 -0.00012 -0.00028 -0.00010 -0.00038 3.17235 R14 2.70826 -0.00016 -0.00002 -0.00032 -0.00034 2.70792 R15 2.76888 -0.00031 0.00034 -0.00070 -0.00037 2.76852 R16 3.48592 -0.00096 -0.00184 -0.00164 -0.00347 3.48245 R17 2.09108 0.00030 0.00023 0.00055 0.00079 2.09187 R18 2.09563 -0.00007 -0.00026 -0.00023 -0.00049 2.09513 R19 2.09986 0.00060 0.00066 0.00143 0.00209 2.10194 R20 2.08940 0.00009 -0.00042 0.00043 0.00001 2.08941 A1 2.08189 0.00003 0.00005 0.00014 0.00019 2.08209 A2 2.10679 -0.00017 -0.00039 -0.00082 -0.00122 2.10557 A3 2.09407 0.00015 0.00035 0.00070 0.00105 2.09512 A4 2.09461 0.00011 0.00006 0.00025 0.00031 2.09492 A5 2.08225 -0.00014 -0.00002 -0.00081 -0.00083 2.08142 A6 2.10564 0.00003 -0.00004 0.00058 0.00054 2.10618 A7 2.09324 0.00001 0.00010 0.00013 0.00023 2.09347 A8 2.10022 -0.00004 -0.00005 -0.00027 -0.00032 2.09990 A9 2.08970 0.00003 -0.00005 0.00014 0.00009 2.08978 A10 2.09911 -0.00007 0.00000 -0.00034 -0.00035 2.09876 A11 2.09255 0.00006 0.00015 0.00033 0.00047 2.09303 A12 2.09152 0.00001 -0.00014 0.00002 -0.00013 2.09139 A13 2.09245 -0.00002 -0.00005 0.00009 0.00005 2.09250 A14 2.09560 0.00000 -0.00019 -0.00009 -0.00028 2.09532 A15 2.09512 0.00002 0.00024 -0.00001 0.00023 2.09535 A16 2.09790 -0.00001 -0.00001 0.00014 0.00013 2.09803 A17 2.09264 -0.00001 -0.00021 -0.00013 -0.00034 2.09230 A18 2.09264 0.00002 0.00022 -0.00001 0.00021 2.09285 A19 2.08330 -0.00010 -0.00013 -0.00069 -0.00082 2.08248 A20 1.91113 0.00001 0.00249 0.00018 0.00267 1.91380 A21 1.77762 0.00008 -0.00010 -0.00052 -0.00062 1.77700 A22 1.80197 -0.00005 -0.00126 0.00005 -0.00121 1.80076 A23 1.90163 0.00003 0.00016 -0.00119 -0.00103 1.90060 A24 1.96669 -0.00016 -0.00166 -0.00032 -0.00198 1.96470 A25 1.97847 -0.00006 -0.00052 0.00016 -0.00036 1.97811 A26 1.79525 -0.00004 0.00097 -0.00098 0.00000 1.79524 A27 1.90012 0.00014 0.00106 0.00079 0.00184 1.90196 A28 1.98052 0.00026 0.00115 0.00070 0.00185 1.98237 A29 1.91926 0.00000 0.00015 -0.00044 -0.00028 1.91898 A30 1.96083 -0.00007 0.00048 -0.00013 0.00035 1.96118 A31 1.89562 -0.00015 -0.00118 -0.00023 -0.00142 1.89421 A32 1.86849 -0.00003 -0.00002 0.00103 0.00100 1.86950 A33 1.83196 -0.00004 -0.00078 -0.00105 -0.00183 1.83013 A34 3.86831 -0.00013 -0.00150 -0.00151 -0.00301 3.86530 A35 2.12781 0.00005 -0.00067 0.00092 0.00024 2.12805 D1 0.01447 -0.00003 -0.00057 -0.00021 -0.00078 0.01369 D2 -3.08753 -0.00005 -0.00042 -0.00077 -0.00119 -3.08872 D3 -3.09525 -0.00005 -0.00108 -0.00081 -0.00189 -3.09714 D4 0.08593 -0.00008 -0.00093 -0.00137 -0.00230 0.08364 D5 3.13233 0.00001 0.00021 0.00024 0.00045 3.13278 D6 -0.01776 0.00003 -0.00012 0.00069 0.00057 -0.01719 D7 -0.04089 0.00004 0.00070 0.00080 0.00151 -0.03939 D8 3.09220 0.00005 0.00037 0.00126 0.00163 3.09383 D9 -0.69994 0.00002 0.00113 -0.00035 0.00078 -0.69916 D10 1.42707 0.00000 0.00051 -0.00049 0.00003 1.42710 D11 -2.82262 -0.00009 -0.00007 -0.00214 -0.00221 -2.82483 D12 2.47375 -0.00001 0.00062 -0.00094 -0.00032 2.47343 D13 -1.68243 -0.00002 0.00001 -0.00108 -0.00107 -1.68350 D14 0.35107 -0.00012 -0.00058 -0.00273 -0.00331 0.34776 D15 0.00140 0.00001 0.00060 -0.00019 0.00040 0.00181 D16 -3.13757 -0.00001 0.00085 -0.00063 0.00022 -3.13735 D17 3.10287 0.00003 0.00044 0.00035 0.00079 3.10365 D18 -0.03611 0.00001 0.00070 -0.00009 0.00061 -0.03550 D19 0.83625 0.00002 -0.00001 0.00265 0.00264 0.83890 D20 -1.29155 -0.00003 0.00066 0.00174 0.00240 -1.28915 D21 2.82367 -0.00005 0.00099 0.00080 0.00179 2.82546 D22 -2.26549 -0.00001 0.00014 0.00209 0.00224 -2.26325 D23 1.88989 -0.00006 0.00082 0.00118 0.00199 1.89188 D24 -0.27808 -0.00008 0.00115 0.00024 0.00139 -0.27669 D25 0.00516 -0.00001 0.00079 -0.00077 0.00003 0.00519 D26 -3.13481 -0.00002 0.00081 -0.00085 -0.00004 -3.13485 D27 3.13827 0.00000 0.00046 -0.00032 0.00015 3.13842 D28 -0.00170 -0.00001 0.00048 -0.00040 0.00008 -0.00162 D29 -0.01415 0.00001 0.00008 0.00012 0.00020 -0.01395 D30 3.13270 0.00001 -0.00033 0.00095 0.00062 3.13332 D31 3.12483 0.00003 -0.00018 0.00056 0.00038 3.12521 D32 -0.01151 0.00004 -0.00059 0.00139 0.00080 -0.01071 D33 0.01089 -0.00001 -0.00077 0.00036 -0.00042 0.01047 D34 -3.13233 0.00000 -0.00079 0.00044 -0.00035 -3.13268 D35 -3.13596 -0.00001 -0.00036 -0.00047 -0.00083 -3.13680 D36 0.00401 0.00000 -0.00038 -0.00039 -0.00077 0.00324 D37 -1.42488 0.00008 0.00106 0.00200 0.00306 -1.42182 D38 0.47445 0.00007 0.00046 0.00188 0.00235 0.47680 D39 -1.10562 -0.00008 -0.00001 -0.00333 -0.00334 -1.10897 D40 3.07344 -0.00001 -0.00001 -0.00244 -0.00245 3.07099 D41 0.40377 0.00003 -0.00080 0.00028 -0.00053 0.40324 D42 -1.73635 -0.00003 -0.00092 0.00053 -0.00038 -1.73674 D43 2.57724 0.00010 0.00056 0.00135 0.00191 2.57915 D44 2.38584 0.00006 0.00144 0.00030 0.00174 2.38758 D45 0.24572 -0.00001 0.00132 0.00056 0.00188 0.24760 D46 -1.72387 0.00012 0.00280 0.00137 0.00417 -1.71969 Item Value Threshold Converged? Maximum Force 0.000963 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.006929 0.001800 NO RMS Displacement 0.001598 0.001200 NO Predicted change in Energy=-5.292364D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.264882 0.278323 0.414064 2 6 0 -4.221233 1.310614 0.355907 3 1 0 -1.169520 -0.187773 0.697869 4 6 0 -1.916226 0.602216 0.642713 5 6 0 -3.822672 2.645141 0.508708 6 6 0 -2.478283 2.958153 0.716776 7 6 0 -1.526861 1.934134 0.789759 8 1 0 -4.564556 3.442063 0.467368 9 1 0 -2.171156 3.996500 0.827365 10 1 0 -0.478924 2.177487 0.960422 11 8 0 -6.013932 -0.075134 1.110714 12 16 0 -5.271263 -1.575217 0.982895 13 8 0 -5.940299 -2.369815 -0.050224 14 6 0 -5.670993 0.959161 0.180105 15 1 0 -5.906113 0.628430 -0.849809 16 1 0 -6.359460 1.781686 0.460598 17 6 0 -3.663167 -1.134448 0.198180 18 1 0 -3.731466 -1.347231 -0.891441 19 1 0 -2.908839 -1.847236 0.579524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408408 0.000000 3 H 2.165257 3.416878 0.000000 4 C 1.405724 2.428403 1.088437 0.000000 5 C 2.433498 1.401129 3.885924 2.797506 0.000000 6 C 2.809245 2.425384 3.407355 2.423187 1.395941 7 C 2.429727 2.799401 2.153747 1.395434 2.419766 8 H 3.420708 2.161798 4.975451 3.887046 1.089580 9 H 3.897677 3.411608 4.304437 3.408849 2.157596 10 H 3.415684 3.888674 2.477965 2.155982 3.406376 11 O 2.857888 2.388263 4.863277 4.179596 3.544563 12 S 2.790115 3.134277 4.339417 4.014126 4.487169 13 O 3.792895 4.082363 5.299178 5.050375 5.472342 14 C 2.511502 1.502075 4.674056 3.799959 2.523252 15 H 2.948906 2.181271 5.049436 4.259988 3.202095 16 H 3.440737 2.192004 5.556127 4.600722 2.680142 17 C 1.483631 2.512896 2.713699 2.503081 3.795677 18 H 2.136462 2.976556 3.230142 3.073933 4.231757 19 H 2.161515 3.427011 2.406876 2.643688 4.584928 6 7 8 9 10 6 C 0.000000 7 C 1.399694 0.000000 8 H 2.156132 3.406666 0.000000 9 H 1.088449 2.160990 2.483015 0.000000 10 H 2.160149 1.089275 4.305188 2.488004 0.000000 11 O 4.675128 4.926862 3.858142 5.605837 5.977726 12 S 5.331322 5.135503 5.092966 6.377999 6.086855 13 O 6.400085 6.221574 5.994873 7.450273 7.178160 14 C 3.804915 4.300707 2.733409 4.679020 5.389879 15 H 4.430780 4.854986 3.383971 5.301576 5.927132 16 H 4.063648 4.846194 2.445113 4.752032 5.914997 17 C 4.292118 3.785494 4.672197 5.380390 4.657181 18 H 4.763734 4.295820 5.047548 5.826175 5.141212 19 H 4.826591 4.031479 5.543525 5.895324 4.716775 11 12 13 14 15 11 O 0.000000 12 S 1.678733 0.000000 13 O 2.572695 1.465035 0.000000 14 C 1.432971 2.688369 3.347784 0.000000 15 H 2.085731 2.935625 3.103220 1.106971 0.000000 16 H 1.997453 3.567319 4.203759 1.108698 1.803521 17 C 2.735135 1.842831 2.602531 2.900843 3.039214 18 H 3.291885 2.436408 2.575319 3.198346 2.938377 19 H 3.614432 2.412002 3.139972 3.957891 4.141928 16 17 18 19 16 H 0.000000 17 C 3.980288 0.000000 18 H 4.304008 1.112301 0.000000 19 H 5.008992 1.105668 1.757970 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 -0.605567 -0.665697 0.160532 2 6 0 -0.778243 0.730724 0.222205 3 1 0 -1.604415 -2.569134 -0.099405 4 6 0 -1.726764 -1.489131 -0.041787 5 6 0 -2.059166 1.284988 0.098959 6 6 0 -3.168815 0.457820 -0.083041 7 6 0 -2.999639 -0.929509 -0.159466 8 1 0 -2.190245 2.365760 0.142959 9 1 0 -4.163344 0.891355 -0.170682 10 1 0 -3.864308 -1.574691 -0.309818 11 8 0 1.418150 1.209841 -0.584086 12 16 0 2.090525 -0.324218 -0.471307 13 8 0 3.153022 -0.323560 0.537371 14 6 0 0.427887 1.613751 0.369665 15 1 0 0.856173 1.581079 1.389905 16 1 0 0.235353 2.670017 0.093184 17 6 0 0.736497 -1.270528 0.345474 18 1 0 0.968569 -1.354873 1.430021 19 1 0 0.787300 -2.306776 -0.036771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4250068 0.6884613 0.5672572 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 341.0970942502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000135 -0.000029 -0.000073 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789651367112E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106477 0.000006790 0.000002675 2 6 0.000171727 0.000140273 0.000050707 3 1 -0.000021643 0.000021161 -0.000027679 4 6 -0.000050291 -0.000007612 0.000014639 5 6 -0.000084428 -0.000074574 -0.000022338 6 6 0.000057573 -0.000064720 -0.000014016 7 6 -0.000057383 0.000047188 -0.000016180 8 1 0.000030204 -0.000025128 -0.000028853 9 1 0.000004411 -0.000018807 0.000015413 10 1 -0.000019488 0.000007270 0.000013624 11 8 -0.000031910 -0.000027858 -0.000154341 12 16 0.000379015 -0.000002307 -0.000110073 13 8 -0.000061596 0.000081548 0.000046336 14 6 -0.000046119 -0.000016445 0.000034610 15 1 -0.000025995 -0.000011564 -0.000057157 16 1 -0.000005747 -0.000004765 0.000039766 17 6 -0.000496304 0.000040076 0.000504082 18 1 0.000015755 -0.000012824 -0.000227543 19 1 0.000135744 -0.000077703 -0.000063674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504082 RMS 0.000124528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310308 RMS 0.000054154 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -6.08D-06 DEPred=-5.29D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 4.2411D+00 4.0998D-02 Trust test= 1.15D+00 RLast= 1.37D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00523 0.01724 0.01882 0.01980 0.01998 Eigenvalues --- 0.02123 0.02157 0.02175 0.02222 0.02252 Eigenvalues --- 0.03674 0.04428 0.05211 0.05549 0.07179 Eigenvalues --- 0.08225 0.09175 0.11360 0.11904 0.12711 Eigenvalues --- 0.13983 0.15998 0.16000 0.16015 0.16034 Eigenvalues --- 0.19660 0.20026 0.22001 0.22724 0.23978 Eigenvalues --- 0.24392 0.29068 0.33336 0.33648 0.33676 Eigenvalues --- 0.33687 0.33877 0.36213 0.37067 0.37363 Eigenvalues --- 0.38311 0.39473 0.40269 0.40769 0.42738 Eigenvalues --- 0.45018 0.46063 0.48541 0.50746 0.55932 Eigenvalues --- 0.94142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-6.44393020D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15592 -0.08283 -0.11878 0.04569 Iteration 1 RMS(Cart)= 0.00065183 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66150 -0.00003 -0.00021 0.00012 -0.00009 2.66142 R2 2.65643 -0.00008 -0.00005 -0.00014 -0.00019 2.65624 R3 2.80366 0.00002 0.00009 -0.00013 -0.00004 2.80362 R4 2.64775 -0.00013 -0.00013 -0.00018 -0.00031 2.64744 R5 2.83851 0.00008 0.00030 0.00011 0.00041 2.83892 R6 2.05685 -0.00003 0.00000 -0.00008 -0.00008 2.05677 R7 2.63699 -0.00002 0.00000 -0.00001 -0.00001 2.63698 R8 2.63795 -0.00001 0.00001 0.00001 0.00002 2.63797 R9 2.05901 -0.00004 0.00003 -0.00012 -0.00009 2.05892 R10 2.64504 -0.00010 0.00003 -0.00023 -0.00020 2.64483 R11 2.05687 -0.00002 -0.00002 -0.00002 -0.00004 2.05683 R12 2.05843 -0.00001 -0.00003 -0.00001 -0.00004 2.05839 R13 3.17235 -0.00002 -0.00021 -0.00027 -0.00049 3.17186 R14 2.70792 -0.00006 -0.00005 -0.00008 -0.00013 2.70780 R15 2.76852 -0.00005 -0.00004 0.00005 0.00001 2.76853 R16 3.48245 -0.00031 -0.00046 -0.00080 -0.00125 3.48119 R17 2.09187 0.00006 0.00038 -0.00002 0.00036 2.09223 R18 2.09513 0.00001 0.00000 -0.00005 -0.00005 2.09508 R19 2.10194 0.00022 0.00077 0.00029 0.00106 2.10301 R20 2.08941 0.00012 -0.00007 0.00033 0.00026 2.08967 A1 2.08209 -0.00002 0.00000 -0.00003 -0.00003 2.08206 A2 2.10557 -0.00002 -0.00023 0.00004 -0.00019 2.10538 A3 2.09512 0.00004 0.00022 -0.00001 0.00021 2.09533 A4 2.09492 0.00004 0.00019 -0.00002 0.00017 2.09509 A5 2.08142 -0.00004 -0.00017 0.00016 0.00000 2.08142 A6 2.10618 0.00001 0.00000 -0.00015 -0.00015 2.10603 A7 2.09347 0.00000 -0.00002 0.00000 -0.00002 2.09345 A8 2.09990 -0.00001 -0.00009 0.00002 -0.00008 2.09983 A9 2.08978 0.00001 0.00011 -0.00002 0.00009 2.08987 A10 2.09876 -0.00002 -0.00015 0.00000 -0.00015 2.09862 A11 2.09303 0.00001 0.00012 0.00000 0.00012 2.09315 A12 2.09139 0.00001 0.00003 -0.00001 0.00003 2.09142 A13 2.09250 0.00001 0.00001 0.00003 0.00004 2.09254 A14 2.09532 0.00001 -0.00001 0.00005 0.00003 2.09536 A15 2.09535 -0.00001 -0.00001 -0.00007 -0.00008 2.09527 A16 2.09803 0.00001 0.00004 0.00001 0.00004 2.09807 A17 2.09230 0.00001 -0.00002 0.00005 0.00003 2.09234 A18 2.09285 -0.00002 -0.00002 -0.00006 -0.00008 2.09277 A19 2.08248 0.00002 -0.00006 0.00085 0.00079 2.08328 A20 1.91380 -0.00011 -0.00044 -0.00004 -0.00048 1.91332 A21 1.77700 0.00000 -0.00009 -0.00005 -0.00013 1.77686 A22 1.80076 0.00009 0.00014 0.00023 0.00037 1.80113 A23 1.90060 -0.00002 0.00022 0.00023 0.00046 1.90106 A24 1.96470 0.00002 -0.00097 0.00041 -0.00056 1.96414 A25 1.97811 0.00000 0.00000 -0.00020 -0.00021 1.97790 A26 1.79524 0.00000 -0.00027 -0.00028 -0.00055 1.79469 A27 1.90196 0.00000 0.00077 -0.00014 0.00063 1.90258 A28 1.98237 0.00007 0.00042 0.00031 0.00073 1.98310 A29 1.91898 -0.00006 0.00019 -0.00068 -0.00049 1.91849 A30 1.96118 -0.00003 0.00004 -0.00015 -0.00011 1.96107 A31 1.89421 0.00002 -0.00075 0.00051 -0.00024 1.89396 A32 1.86950 0.00003 0.00021 0.00064 0.00085 1.87035 A33 1.83013 -0.00003 -0.00019 -0.00065 -0.00084 1.82929 A34 3.86530 0.00000 -0.00075 0.00064 -0.00010 3.86520 A35 2.12805 -0.00001 -0.00005 0.00034 0.00028 2.12833 D1 0.01369 -0.00001 0.00021 -0.00001 0.00019 0.01388 D2 -3.08872 -0.00002 -0.00049 0.00013 -0.00035 -3.08908 D3 -3.09714 -0.00001 0.00037 -0.00002 0.00035 -3.09679 D4 0.08364 -0.00002 -0.00032 0.00012 -0.00020 0.08344 D5 3.13278 0.00002 0.00053 0.00012 0.00065 3.13343 D6 -0.01719 0.00002 0.00017 0.00024 0.00041 -0.01677 D7 -0.03939 0.00001 0.00036 0.00013 0.00049 -0.03890 D8 3.09383 0.00001 0.00000 0.00025 0.00025 3.09408 D9 -0.69916 -0.00002 0.00009 0.00013 0.00022 -0.69894 D10 1.42710 0.00001 -0.00045 0.00050 0.00005 1.42714 D11 -2.82483 -0.00009 -0.00054 -0.00083 -0.00137 -2.82620 D12 2.47343 -0.00001 0.00026 0.00012 0.00038 2.47381 D13 -1.68350 0.00001 -0.00028 0.00049 0.00021 -1.68330 D14 0.34776 -0.00008 -0.00037 -0.00084 -0.00121 0.34654 D15 0.00181 0.00000 -0.00053 -0.00014 -0.00067 0.00114 D16 -3.13735 -0.00001 -0.00057 -0.00038 -0.00095 -3.13829 D17 3.10365 0.00001 0.00017 -0.00028 -0.00011 3.10354 D18 -0.03550 0.00000 0.00013 -0.00052 -0.00039 -0.03589 D19 0.83890 -0.00002 0.00016 -0.00127 -0.00111 0.83778 D20 -1.28915 -0.00001 0.00021 -0.00160 -0.00140 -1.29055 D21 2.82546 -0.00003 -0.00004 -0.00158 -0.00162 2.82384 D22 -2.26325 -0.00004 -0.00054 -0.00113 -0.00167 -2.26492 D23 1.89188 -0.00002 -0.00049 -0.00146 -0.00195 1.88993 D24 -0.27669 -0.00004 -0.00074 -0.00144 -0.00218 -0.27887 D25 0.00519 -0.00001 -0.00022 -0.00032 -0.00055 0.00464 D26 -3.13485 -0.00001 -0.00034 -0.00019 -0.00053 -3.13538 D27 3.13842 -0.00001 -0.00058 -0.00020 -0.00078 3.13764 D28 -0.00162 -0.00001 -0.00070 -0.00006 -0.00076 -0.00238 D29 -0.01395 0.00001 0.00048 0.00006 0.00054 -0.01341 D30 3.13332 0.00001 0.00061 0.00006 0.00067 3.13399 D31 3.12521 0.00002 0.00051 0.00030 0.00081 3.12603 D32 -0.01071 0.00002 0.00064 0.00030 0.00095 -0.00976 D33 0.01047 0.00000 -0.00010 0.00017 0.00007 0.01054 D34 -3.13268 0.00000 0.00001 0.00004 0.00005 -3.13263 D35 -3.13680 0.00000 -0.00023 0.00017 -0.00006 -3.13686 D36 0.00324 0.00000 -0.00011 0.00003 -0.00008 0.00316 D37 -1.42182 -0.00006 -0.00024 -0.00117 -0.00142 -1.42324 D38 0.47680 0.00000 -0.00028 -0.00095 -0.00123 0.47557 D39 -1.10897 0.00000 0.00009 0.00154 0.00163 -1.10734 D40 3.07099 0.00001 0.00014 0.00181 0.00195 3.07293 D41 0.40324 0.00003 0.00021 0.00032 0.00052 0.40376 D42 -1.73674 0.00006 0.00023 0.00061 0.00084 -1.73590 D43 2.57915 0.00006 0.00070 0.00081 0.00151 2.58066 D44 2.38758 -0.00006 -0.00026 0.00033 0.00008 2.38766 D45 0.24760 -0.00004 -0.00023 0.00063 0.00040 0.24800 D46 -1.71969 -0.00003 0.00024 0.00082 0.00106 -1.71863 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.003233 0.001800 NO RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-9.017936D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.264863 0.278345 0.414562 2 6 0 -4.221098 1.310671 0.356253 3 1 0 -1.169526 -0.187755 0.697520 4 6 0 -1.916241 0.602200 0.642853 5 6 0 -3.822628 2.645143 0.508287 6 6 0 -2.478247 2.958090 0.716585 7 6 0 -1.526942 1.934133 0.789884 8 1 0 -4.564331 3.442115 0.465940 9 1 0 -2.171057 3.996388 0.827235 10 1 0 -0.479081 2.177553 0.960773 11 8 0 -6.014394 -0.075931 1.109704 12 16 0 -5.271168 -1.575533 0.982841 13 8 0 -5.940017 -2.370381 -0.050214 14 6 0 -5.671082 0.959262 0.180336 15 1 0 -5.905871 0.629844 -0.850276 16 1 0 -6.359361 1.781402 0.462308 17 6 0 -3.663539 -1.134340 0.198965 18 1 0 -3.731830 -1.346903 -0.891272 19 1 0 -2.908567 -1.847250 0.579208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408361 0.000000 3 H 2.165121 3.416699 0.000000 4 C 1.405624 2.428258 1.088394 0.000000 5 C 2.433437 1.400967 3.885881 2.797505 0.000000 6 C 2.809095 2.425152 3.407264 2.423119 1.395953 7 C 2.429582 2.799146 2.153761 1.395428 2.419712 8 H 3.420628 2.161688 4.975368 3.887003 1.089532 9 H 3.897505 3.411388 4.304293 3.408730 2.157609 10 H 3.415540 3.888396 2.478043 2.155978 3.406273 11 O 2.858086 2.388778 4.863655 4.180032 3.545389 12 S 2.790173 3.134554 4.339447 4.014180 4.487491 13 O 3.793181 4.082896 5.299109 5.050481 5.472727 14 C 2.511653 1.502294 4.674091 3.800032 2.523198 15 H 2.949287 2.181215 5.049466 4.259970 3.201097 16 H 3.440550 2.192032 5.555834 4.600481 2.680145 17 C 1.483612 2.512705 2.713794 2.503129 3.795455 18 H 2.136514 2.976306 3.230060 3.073907 4.231245 19 H 2.161530 3.427085 2.406696 2.643590 4.584990 6 7 8 9 10 6 C 0.000000 7 C 1.399586 0.000000 8 H 2.156120 3.406565 0.000000 9 H 1.088426 2.160827 2.483045 0.000000 10 H 2.159984 1.089252 4.305026 2.487725 0.000000 11 O 4.675913 4.927461 3.859244 5.606675 5.978299 12 S 5.331513 5.135583 5.093485 6.378181 6.086891 13 O 6.400347 6.221724 5.995335 7.450552 7.178275 14 C 3.804875 4.300676 2.733318 4.678973 5.389823 15 H 4.429943 4.854515 3.382458 5.300613 5.926665 16 H 4.063533 4.845917 2.445427 4.751971 5.914652 17 C 4.291949 3.785467 4.671899 5.380204 4.657227 18 H 4.763364 4.295697 5.046759 5.825808 5.141229 19 H 4.826524 4.031393 5.543624 5.895213 4.716676 11 12 13 14 15 11 O 0.000000 12 S 1.678476 0.000000 13 O 2.572050 1.465041 0.000000 14 C 1.432903 2.688704 3.348433 0.000000 15 H 2.086005 2.937151 3.105257 1.107160 0.000000 16 H 1.996950 3.567090 4.204264 1.108671 1.804056 17 C 2.734263 1.842168 2.602353 2.900645 3.039952 18 H 3.290801 2.436007 2.575069 3.198036 2.938650 19 H 3.614575 2.412184 3.139989 3.958168 4.142856 16 17 18 19 16 H 0.000000 17 C 3.979744 0.000000 18 H 4.303765 1.112863 0.000000 19 H 5.008868 1.105806 1.757959 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 -0.605690 -0.665618 0.160182 2 6 0 -0.778558 0.730740 0.221690 3 1 0 -1.604367 -2.569164 -0.098480 4 6 0 -1.726770 -1.489173 -0.041600 5 6 0 -2.059400 1.284923 0.099073 6 6 0 -3.168942 0.457602 -0.082978 7 6 0 -2.999650 -0.929604 -0.159401 8 1 0 -2.190684 2.365590 0.143836 9 1 0 -4.163504 0.890969 -0.170785 10 1 0 -3.864283 -1.574778 -0.309838 11 8 0 1.418877 1.209728 -0.583363 12 16 0 2.090607 -0.324375 -0.471168 13 8 0 3.153166 -0.323718 0.537451 14 6 0 0.427623 1.614081 0.369069 15 1 0 0.854704 1.582266 1.390046 16 1 0 0.235159 2.669880 0.090863 17 6 0 0.736593 -1.269961 0.344980 18 1 0 0.968505 -1.353906 1.430169 19 1 0 0.787175 -2.306863 -0.035919 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254203 0.6884073 0.5672057 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 341.0984977610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 0.000017 -0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789663360569E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038852 -0.000046324 0.000021124 2 6 -0.000058454 0.000043403 0.000015921 3 1 0.000000063 0.000008672 -0.000005137 4 6 -0.000014879 -0.000035862 0.000009528 5 6 -0.000051888 0.000003955 -0.000017278 6 6 0.000040146 0.000005751 0.000002035 7 6 0.000009952 0.000033075 -0.000006552 8 1 0.000010823 -0.000005628 -0.000006568 9 1 0.000001493 0.000002896 0.000003978 10 1 0.000002568 0.000001685 0.000009559 11 8 -0.000062424 0.000088196 -0.000114192 12 16 0.000282868 -0.000078600 -0.000033830 13 8 -0.000036425 0.000050171 0.000023103 14 6 0.000071404 -0.000030250 -0.000016837 15 1 -0.000039955 0.000002032 0.000053796 16 1 -0.000019027 0.000021335 -0.000005816 17 6 -0.000271436 -0.000054812 0.000129740 18 1 0.000031440 0.000034869 -0.000024595 19 1 0.000064878 -0.000044564 -0.000037980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282868 RMS 0.000066174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181020 RMS 0.000030797 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -1.20D-06 DEPred=-9.02D-07 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 7.10D-03 DXNew= 4.2411D+00 2.1299D-02 Trust test= 1.33D+00 RLast= 7.10D-03 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00553 0.01611 0.01835 0.01985 0.01998 Eigenvalues --- 0.02120 0.02158 0.02180 0.02214 0.02244 Eigenvalues --- 0.03124 0.04491 0.05277 0.05752 0.07060 Eigenvalues --- 0.07739 0.09259 0.11315 0.11890 0.12829 Eigenvalues --- 0.13992 0.16000 0.16008 0.16017 0.16025 Eigenvalues --- 0.19042 0.21546 0.22001 0.22725 0.24013 Eigenvalues --- 0.24418 0.27143 0.32835 0.33647 0.33685 Eigenvalues --- 0.33710 0.33962 0.35514 0.37196 0.37513 Eigenvalues --- 0.38371 0.39471 0.40427 0.40678 0.43014 Eigenvalues --- 0.45546 0.46413 0.48531 0.50381 0.58250 Eigenvalues --- 0.94992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.13057610D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44386 -0.37692 -0.16264 0.10181 -0.00611 Iteration 1 RMS(Cart)= 0.00069250 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66142 0.00006 0.00008 0.00004 0.00012 2.66154 R2 2.65624 0.00000 0.00000 -0.00010 -0.00010 2.65614 R3 2.80362 0.00002 -0.00001 0.00008 0.00007 2.80369 R4 2.64744 0.00000 -0.00004 -0.00012 -0.00016 2.64729 R5 2.83892 -0.00003 0.00020 -0.00016 0.00003 2.83896 R6 2.05677 -0.00001 -0.00003 -0.00002 -0.00005 2.05672 R7 2.63698 0.00004 0.00007 0.00005 0.00011 2.63709 R8 2.63797 0.00004 0.00009 0.00004 0.00013 2.63810 R9 2.05892 -0.00001 -0.00003 -0.00003 -0.00006 2.05885 R10 2.64483 0.00000 0.00000 -0.00008 -0.00007 2.64476 R11 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R12 2.05839 0.00000 -0.00001 0.00001 0.00001 2.05839 R13 3.17186 0.00010 -0.00018 0.00020 0.00002 3.17188 R14 2.70780 -0.00006 -0.00008 0.00000 -0.00008 2.70772 R15 2.76853 -0.00003 -0.00008 0.00008 0.00000 2.76853 R16 3.48119 -0.00018 -0.00047 -0.00045 -0.00092 3.48027 R17 2.09223 -0.00004 0.00014 -0.00015 -0.00001 2.09222 R18 2.09508 0.00003 -0.00001 0.00004 0.00002 2.09511 R19 2.10301 0.00002 0.00045 0.00000 0.00045 2.10346 R20 2.08967 0.00006 0.00020 0.00005 0.00025 2.08993 A1 2.08206 -0.00001 -0.00001 -0.00004 -0.00004 2.08202 A2 2.10538 0.00001 -0.00009 -0.00016 -0.00025 2.10513 A3 2.09533 0.00001 0.00010 0.00019 0.00028 2.09561 A4 2.09509 0.00001 0.00007 0.00006 0.00013 2.09521 A5 2.08142 -0.00001 -0.00005 -0.00025 -0.00030 2.08112 A6 2.10603 0.00000 -0.00001 0.00019 0.00018 2.10620 A7 2.09345 0.00000 0.00000 0.00006 0.00005 2.09351 A8 2.09983 0.00001 -0.00004 0.00000 -0.00004 2.09979 A9 2.08987 -0.00001 0.00005 -0.00006 -0.00001 2.08986 A10 2.09862 0.00000 -0.00008 -0.00003 -0.00011 2.09851 A11 2.09315 0.00000 0.00006 0.00004 0.00010 2.09325 A12 2.09142 0.00000 0.00002 -0.00002 0.00001 2.09142 A13 2.09254 0.00000 0.00003 -0.00001 0.00002 2.09257 A14 2.09536 0.00000 0.00003 -0.00003 -0.00001 2.09535 A15 2.09527 0.00000 -0.00006 0.00004 -0.00002 2.09525 A16 2.09807 0.00000 0.00003 0.00001 0.00004 2.09811 A17 2.09234 0.00000 0.00003 -0.00004 -0.00001 2.09233 A18 2.09277 0.00000 -0.00006 0.00002 -0.00003 2.09274 A19 2.08328 0.00002 0.00031 -0.00031 0.00001 2.08328 A20 1.91332 -0.00007 -0.00040 -0.00052 -0.00092 1.91240 A21 1.77686 0.00001 -0.00008 -0.00016 -0.00025 1.77661 A22 1.80113 0.00005 0.00028 0.00012 0.00040 1.80153 A23 1.90106 -0.00003 0.00007 -0.00031 -0.00024 1.90082 A24 1.96414 0.00006 -0.00002 0.00026 0.00024 1.96438 A25 1.97790 0.00000 -0.00003 0.00006 0.00003 1.97794 A26 1.79469 0.00002 -0.00039 0.00036 -0.00003 1.79466 A27 1.90258 -0.00003 0.00016 -0.00009 0.00007 1.90265 A28 1.98310 -0.00001 0.00023 -0.00017 0.00006 1.98315 A29 1.91849 -0.00004 -0.00029 -0.00020 -0.00049 1.91800 A30 1.96107 0.00000 -0.00011 0.00012 0.00001 1.96108 A31 1.89396 0.00005 0.00006 0.00024 0.00030 1.89426 A32 1.87035 0.00002 0.00044 0.00028 0.00072 1.87107 A33 1.82929 -0.00002 -0.00036 -0.00026 -0.00062 1.82867 A34 3.86520 0.00003 0.00005 -0.00005 0.00000 3.86520 A35 2.12833 -0.00002 0.00027 -0.00041 -0.00014 2.12819 D1 0.01388 0.00000 0.00011 0.00021 0.00032 0.01420 D2 -3.08908 -0.00001 -0.00013 0.00031 0.00018 -3.08890 D3 -3.09679 0.00001 0.00016 0.00050 0.00066 -3.09613 D4 0.08344 0.00000 -0.00008 0.00060 0.00052 0.08396 D5 3.13343 0.00000 0.00024 0.00011 0.00035 3.13378 D6 -0.01677 0.00000 0.00024 -0.00013 0.00010 -0.01667 D7 -0.03890 0.00000 0.00018 -0.00019 -0.00001 -0.03891 D8 3.09408 0.00000 0.00018 -0.00043 -0.00025 3.09383 D9 -0.69894 -0.00003 -0.00005 -0.00108 -0.00113 -0.70007 D10 1.42714 0.00000 -0.00003 -0.00104 -0.00107 1.42607 D11 -2.82620 -0.00005 -0.00073 -0.00142 -0.00214 -2.82835 D12 2.47381 -0.00002 0.00001 -0.00078 -0.00078 2.47303 D13 -1.68330 0.00001 0.00003 -0.00075 -0.00072 -1.68401 D14 0.34654 -0.00004 -0.00067 -0.00112 -0.00179 0.34476 D15 0.00114 0.00000 -0.00032 -0.00022 -0.00054 0.00060 D16 -3.13829 0.00000 -0.00050 -0.00008 -0.00058 -3.13887 D17 3.10354 0.00000 -0.00008 -0.00033 -0.00041 3.10313 D18 -0.03589 0.00000 -0.00026 -0.00018 -0.00044 -0.03634 D19 0.83778 -0.00001 -0.00029 0.00039 0.00010 0.83788 D20 -1.29055 0.00001 -0.00056 0.00080 0.00024 -1.29031 D21 2.82384 0.00000 -0.00075 0.00067 -0.00008 2.82376 D22 -2.26492 -0.00002 -0.00053 0.00049 -0.00004 -2.26497 D23 1.88993 0.00000 -0.00080 0.00090 0.00010 1.89002 D24 -0.27887 -0.00001 -0.00099 0.00077 -0.00022 -0.27908 D25 0.00464 0.00000 -0.00036 0.00006 -0.00030 0.00434 D26 -3.13538 -0.00001 -0.00035 -0.00004 -0.00039 -3.13577 D27 3.13764 0.00000 -0.00036 -0.00018 -0.00054 3.13709 D28 -0.00238 -0.00001 -0.00035 -0.00028 -0.00063 -0.00301 D29 -0.01341 0.00000 0.00020 0.00015 0.00034 -0.01307 D30 3.13399 0.00000 0.00035 0.00010 0.00046 3.13445 D31 3.12603 0.00000 0.00038 0.00001 0.00038 3.12641 D32 -0.00976 0.00000 0.00053 -0.00004 0.00049 -0.00927 D33 0.01054 0.00000 0.00015 -0.00007 0.00008 0.01062 D34 -3.13263 0.00000 0.00014 0.00003 0.00017 -3.13246 D35 -3.13686 0.00000 -0.00001 -0.00003 -0.00003 -3.13689 D36 0.00316 0.00000 -0.00002 0.00008 0.00006 0.00322 D37 -1.42324 -0.00003 -0.00055 0.00056 0.00002 -1.42322 D38 0.47557 0.00000 -0.00041 0.00044 0.00003 0.47560 D39 -1.10734 0.00000 0.00044 -0.00098 -0.00054 -1.10788 D40 3.07293 0.00000 0.00065 -0.00110 -0.00045 3.07249 D41 0.40376 0.00003 0.00031 0.00046 0.00077 0.40453 D42 -1.73590 0.00005 0.00049 0.00066 0.00114 -1.73475 D43 2.58066 0.00004 0.00066 0.00071 0.00137 2.58203 D44 2.38766 -0.00004 -0.00006 -0.00012 -0.00017 2.38748 D45 0.24800 -0.00001 0.00011 0.00008 0.00020 0.24820 D46 -1.71863 -0.00002 0.00029 0.00013 0.00042 -1.71821 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003557 0.001800 NO RMS Displacement 0.000693 0.001200 YES Predicted change in Energy=-3.526605D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.264815 0.278306 0.414821 2 6 0 -4.221012 1.310738 0.356242 3 1 0 -1.169518 -0.187751 0.697865 4 6 0 -1.916276 0.602136 0.643297 5 6 0 -3.822616 2.645200 0.507794 6 6 0 -2.478226 2.958101 0.716561 7 6 0 -1.527021 1.934141 0.790367 8 1 0 -4.564182 3.442213 0.464700 9 1 0 -2.171027 3.996390 0.827279 10 1 0 -0.479241 2.177563 0.961772 11 8 0 -6.013755 -0.075949 1.110134 12 16 0 -5.270559 -1.575586 0.983340 13 8 0 -5.940730 -2.369717 -0.049409 14 6 0 -5.670926 0.958961 0.180337 15 1 0 -5.905793 0.628966 -0.850067 16 1 0 -6.359440 1.780984 0.462130 17 6 0 -3.663841 -1.134258 0.198818 18 1 0 -3.732715 -1.345845 -0.891816 19 1 0 -2.908153 -1.847541 0.577325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408424 0.000000 3 H 2.165086 3.416694 0.000000 4 C 1.405570 2.428236 1.088369 0.000000 5 C 2.433510 1.400884 3.885958 2.797607 0.000000 6 C 2.809104 2.425065 3.407264 2.423164 1.396021 7 C 2.429558 2.799051 2.153785 1.395488 2.419754 8 H 3.420694 2.161647 4.975415 3.887074 1.089499 9 H 3.897517 3.411312 4.304278 3.408769 2.157669 10 H 3.415517 3.888304 2.478071 2.156030 3.406309 11 O 2.857556 2.388552 4.863035 4.179363 3.545216 12 S 2.789827 3.134591 4.338908 4.013642 4.487506 13 O 3.793159 4.082613 5.299421 5.050543 5.472318 14 C 2.511502 1.502311 4.673913 3.799876 2.523268 15 H 2.949181 2.181393 5.049299 4.259942 3.201345 16 H 3.440491 2.192080 5.555788 4.600458 2.680378 17 C 1.483650 2.512613 2.714143 2.503320 3.795389 18 H 2.136376 2.975486 3.230828 3.074192 4.230299 19 H 2.161676 3.427419 2.406717 2.643689 4.585390 6 7 8 9 10 6 C 0.000000 7 C 1.399547 0.000000 8 H 2.156157 3.406566 0.000000 9 H 1.088428 2.160782 2.483096 0.000000 10 H 2.159933 1.089255 4.305016 2.487642 0.000000 11 O 4.675503 4.926815 3.859445 5.606293 5.977556 12 S 5.331286 5.135124 5.093747 6.377960 6.086322 13 O 6.400101 6.221676 5.994808 7.450273 7.178308 14 C 3.804922 4.300589 2.733548 4.679082 5.389734 15 H 4.430283 4.854704 3.382734 5.301086 5.926920 16 H 4.063762 4.845974 2.445943 4.752279 5.914698 17 C 4.291986 3.785631 4.671766 5.380242 4.657460 18 H 4.762832 4.295712 5.045491 5.825258 5.141526 19 H 4.826844 4.031629 5.544061 5.895538 4.716871 11 12 13 14 15 11 O 0.000000 12 S 1.678489 0.000000 13 O 2.571234 1.465041 0.000000 14 C 1.432862 2.688686 3.347488 0.000000 15 H 2.085893 2.936827 3.103928 1.107155 0.000000 16 H 1.996900 3.567055 4.203012 1.108684 1.804107 17 C 2.733608 1.841681 2.602345 2.900052 3.038991 18 H 3.289922 2.435971 2.575518 3.196609 2.936646 19 H 3.614857 2.412420 3.140381 3.958153 4.142026 16 17 18 19 16 H 0.000000 17 C 3.979224 0.000000 18 H 4.302315 1.113102 0.000000 19 H 5.009076 1.105941 1.757834 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 -0.605619 -0.665589 0.160256 2 6 0 -0.778589 0.730823 0.221683 3 1 0 -1.604291 -2.569140 -0.098095 4 6 0 -1.726620 -1.489145 -0.041587 5 6 0 -2.059355 1.285028 0.099325 6 6 0 -3.168868 0.457628 -0.083067 7 6 0 -2.999518 -0.929523 -0.159649 8 1 0 -2.190743 2.365629 0.144566 9 1 0 -4.163424 0.890963 -0.171115 10 1 0 -3.864103 -1.574669 -0.310504 11 8 0 1.418600 1.209133 -0.583773 12 16 0 2.090364 -0.324944 -0.471229 13 8 0 3.153150 -0.322570 0.537148 14 6 0 0.427820 1.613908 0.368910 15 1 0 0.855319 1.582028 1.389704 16 1 0 0.235621 2.669743 0.090607 17 6 0 0.736792 -1.269544 0.345694 18 1 0 0.968268 -1.352150 1.431323 19 1 0 0.787262 -2.307325 -0.033209 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257906 0.6884565 0.5672765 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 341.1078810270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 -0.000011 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789668088906E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024211 -0.000028945 0.000021513 2 6 -0.000077732 -0.000000960 -0.000027147 3 1 0.000005577 0.000001103 0.000009613 4 6 -0.000012181 -0.000018725 -0.000003402 5 6 0.000001773 0.000017206 0.000000115 6 6 0.000017104 0.000004887 0.000005908 7 6 0.000005490 0.000014591 0.000004161 8 1 -0.000000344 0.000003239 0.000003442 9 1 -0.000002094 0.000003749 -0.000005221 10 1 0.000003439 -0.000003512 0.000000884 11 8 -0.000103852 0.000110278 -0.000047104 12 16 0.000181421 -0.000089701 0.000009222 13 8 -0.000013477 -0.000001469 0.000002251 14 6 0.000065552 -0.000014101 -0.000004113 15 1 -0.000028103 0.000018565 0.000046431 16 1 -0.000012464 0.000021456 -0.000014399 17 6 -0.000070195 -0.000073206 -0.000039467 18 1 0.000015857 0.000040337 0.000058832 19 1 0.000000019 -0.000004791 -0.000021522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181421 RMS 0.000042509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148893 RMS 0.000022533 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -4.73D-07 DEPred=-3.53D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 4.86D-03 DXMaxT set to 2.52D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00578 0.01286 0.01801 0.01995 0.02016 Eigenvalues --- 0.02127 0.02157 0.02178 0.02232 0.02348 Eigenvalues --- 0.02778 0.04516 0.05296 0.05776 0.07405 Eigenvalues --- 0.07439 0.09366 0.10748 0.11774 0.12350 Eigenvalues --- 0.13987 0.15992 0.16001 0.16012 0.16022 Eigenvalues --- 0.18748 0.21618 0.22002 0.22723 0.23939 Eigenvalues --- 0.24449 0.27185 0.33503 0.33655 0.33685 Eigenvalues --- 0.33742 0.34142 0.35210 0.37213 0.37565 Eigenvalues --- 0.38681 0.39119 0.40289 0.40392 0.42877 Eigenvalues --- 0.45770 0.46402 0.48554 0.50367 0.58645 Eigenvalues --- 0.94297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-8.94286870D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35742 -0.29342 -0.11859 0.05396 0.00063 Iteration 1 RMS(Cart)= 0.00045520 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66154 0.00006 0.00002 0.00012 0.00014 2.66168 R2 2.65614 0.00000 -0.00004 0.00000 -0.00004 2.65610 R3 2.80369 0.00001 0.00001 0.00001 0.00002 2.80371 R4 2.64729 0.00003 -0.00007 0.00009 0.00002 2.64730 R5 2.83896 -0.00002 -0.00002 0.00001 -0.00001 2.83895 R6 2.05672 0.00000 -0.00003 0.00002 0.00000 2.05671 R7 2.63709 0.00002 0.00001 0.00006 0.00007 2.63716 R8 2.63810 0.00002 0.00001 0.00007 0.00008 2.63818 R9 2.05885 0.00000 -0.00004 0.00002 -0.00001 2.05884 R10 2.64476 0.00000 -0.00005 0.00002 -0.00003 2.64473 R11 2.05683 0.00000 0.00000 0.00001 0.00001 2.05684 R12 2.05839 0.00000 0.00000 0.00001 0.00001 2.05840 R13 3.17188 0.00015 0.00000 0.00006 0.00006 3.17194 R14 2.70772 -0.00001 -0.00002 0.00001 -0.00001 2.70771 R15 2.76853 0.00001 0.00002 -0.00002 0.00000 2.76852 R16 3.48027 -0.00007 -0.00022 -0.00034 -0.00056 3.47971 R17 2.09222 -0.00004 -0.00002 -0.00007 -0.00010 2.09212 R18 2.09511 0.00002 0.00003 0.00004 0.00007 2.09518 R19 2.10346 -0.00007 0.00011 -0.00009 0.00003 2.10349 R20 2.08993 0.00000 0.00011 -0.00001 0.00010 2.09002 A1 2.08202 0.00000 -0.00003 0.00003 0.00001 2.08202 A2 2.10513 0.00002 -0.00003 0.00000 -0.00004 2.10510 A3 2.09561 -0.00002 0.00006 -0.00003 0.00003 2.09564 A4 2.09521 -0.00002 0.00004 -0.00008 -0.00004 2.09517 A5 2.08112 0.00001 -0.00006 0.00012 0.00006 2.08118 A6 2.10620 0.00000 0.00002 -0.00005 -0.00003 2.10618 A7 2.09351 0.00000 0.00001 0.00004 0.00004 2.09355 A8 2.09979 0.00001 0.00000 0.00002 0.00002 2.09980 A9 2.08986 -0.00001 0.00000 -0.00005 -0.00006 2.08980 A10 2.09851 0.00001 -0.00003 0.00004 0.00001 2.09852 A11 2.09325 0.00000 0.00002 0.00001 0.00003 2.09328 A12 2.09142 -0.00001 0.00001 -0.00005 -0.00004 2.09138 A13 2.09257 0.00000 0.00001 -0.00001 0.00000 2.09257 A14 2.09535 0.00000 0.00002 -0.00004 -0.00003 2.09532 A15 2.09525 0.00000 -0.00002 0.00005 0.00002 2.09528 A16 2.09811 0.00000 0.00001 -0.00001 0.00000 2.09811 A17 2.09233 -0.00001 0.00002 -0.00004 -0.00003 2.09230 A18 2.09274 0.00000 -0.00003 0.00005 0.00003 2.09277 A19 2.08328 0.00000 0.00010 0.00024 0.00034 2.08362 A20 1.91240 -0.00002 -0.00051 0.00005 -0.00046 1.91195 A21 1.77661 0.00001 -0.00006 0.00013 0.00007 1.77668 A22 1.80153 0.00001 0.00023 -0.00006 0.00018 1.80170 A23 1.90082 -0.00002 0.00000 0.00015 0.00015 1.90096 A24 1.96438 0.00004 0.00016 0.00014 0.00030 1.96468 A25 1.97794 0.00001 0.00002 -0.00013 -0.00011 1.97783 A26 1.79466 0.00002 -0.00005 0.00004 0.00000 1.79466 A27 1.90265 -0.00003 -0.00004 -0.00017 -0.00021 1.90245 A28 1.98315 -0.00002 -0.00004 -0.00004 -0.00008 1.98307 A29 1.91800 -0.00002 -0.00019 -0.00011 -0.00030 1.91770 A30 1.96108 0.00001 -0.00002 0.00005 0.00003 1.96111 A31 1.89426 0.00003 0.00017 0.00018 0.00035 1.89460 A32 1.87107 0.00000 0.00026 0.00008 0.00034 1.87141 A33 1.82867 0.00000 -0.00018 -0.00015 -0.00033 1.82834 A34 3.86520 0.00002 0.00016 0.00029 0.00045 3.86564 A35 2.12819 0.00000 -0.00004 0.00014 0.00010 2.12829 D1 0.01420 0.00000 0.00017 0.00010 0.00027 0.01447 D2 -3.08890 0.00000 0.00011 0.00036 0.00046 -3.08844 D3 -3.09613 0.00000 0.00036 0.00004 0.00041 -3.09572 D4 0.08396 0.00001 0.00030 0.00030 0.00060 0.08456 D5 3.13378 0.00000 0.00014 -0.00029 -0.00015 3.13363 D6 -0.01667 0.00000 0.00003 -0.00013 -0.00010 -0.01677 D7 -0.03891 -0.00001 -0.00005 -0.00023 -0.00029 -0.03919 D8 3.09383 0.00000 -0.00016 -0.00008 -0.00024 3.09359 D9 -0.70007 -0.00002 -0.00043 -0.00023 -0.00067 -0.70074 D10 1.42607 0.00000 -0.00038 -0.00011 -0.00049 1.42558 D11 -2.82835 -0.00001 -0.00073 -0.00034 -0.00108 -2.82942 D12 2.47303 -0.00001 -0.00024 -0.00029 -0.00053 2.47250 D13 -1.68401 0.00000 -0.00018 -0.00017 -0.00036 -1.68437 D14 0.34476 -0.00001 -0.00054 -0.00040 -0.00094 0.34382 D15 0.00060 0.00000 -0.00026 0.00004 -0.00022 0.00038 D16 -3.13887 0.00000 -0.00028 0.00008 -0.00020 -3.13907 D17 3.10313 0.00000 -0.00020 -0.00021 -0.00041 3.10272 D18 -0.03634 0.00000 -0.00022 -0.00017 -0.00039 -0.03672 D19 0.83788 -0.00001 -0.00018 -0.00059 -0.00078 0.83710 D20 -1.29031 0.00000 -0.00014 -0.00074 -0.00087 -1.29119 D21 2.82376 0.00000 -0.00023 -0.00052 -0.00075 2.82301 D22 -2.26497 0.00000 -0.00025 -0.00034 -0.00058 -2.26555 D23 1.89002 0.00000 -0.00020 -0.00048 -0.00068 1.88934 D24 -0.27908 0.00001 -0.00029 -0.00026 -0.00056 -0.27964 D25 0.00434 0.00000 -0.00014 0.00002 -0.00012 0.00422 D26 -3.13577 0.00000 -0.00017 0.00003 -0.00014 -3.13591 D27 3.13709 0.00000 -0.00025 0.00018 -0.00007 3.13702 D28 -0.00301 0.00000 -0.00028 0.00018 -0.00010 -0.00311 D29 -0.01307 0.00000 0.00015 -0.00016 -0.00001 -0.01307 D30 3.13445 0.00000 0.00017 -0.00010 0.00007 3.13452 D31 3.12641 0.00000 0.00017 -0.00020 -0.00003 3.12638 D32 -0.00927 0.00000 0.00019 -0.00014 0.00005 -0.00922 D33 0.01062 0.00000 0.00006 0.00012 0.00018 0.01080 D34 -3.13246 0.00000 0.00008 0.00012 0.00020 -3.13226 D35 -3.13689 0.00000 0.00003 0.00007 0.00010 -3.13680 D36 0.00322 0.00000 0.00006 0.00006 0.00012 0.00333 D37 -1.42322 -0.00002 -0.00025 -0.00065 -0.00090 -1.42412 D38 0.47560 -0.00001 -0.00020 -0.00064 -0.00083 0.47477 D39 -1.10788 0.00003 0.00009 0.00083 0.00092 -1.10696 D40 3.07249 0.00002 0.00010 0.00088 0.00098 3.07347 D41 0.40453 0.00001 0.00034 0.00037 0.00071 0.40525 D42 -1.73475 0.00003 0.00048 0.00041 0.00090 -1.73386 D43 2.58203 0.00001 0.00048 0.00047 0.00095 2.58297 D44 2.38748 0.00000 -0.00015 0.00046 0.00030 2.38779 D45 0.24820 0.00001 -0.00001 0.00050 0.00049 0.24868 D46 -1.71821 0.00000 -0.00001 0.00055 0.00053 -1.71767 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001805 0.001800 NO RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-1.459150D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.264837 0.278242 0.414885 2 6 0 -4.221058 1.310738 0.356065 3 1 0 -1.169623 -0.187832 0.698546 4 6 0 -1.916364 0.602045 0.643647 5 6 0 -3.822577 2.645213 0.507358 6 6 0 -2.478169 2.958079 0.716354 7 6 0 -1.527067 1.934082 0.790659 8 1 0 -4.564038 3.442296 0.463910 9 1 0 -2.170954 3.996384 0.826931 10 1 0 -0.479324 2.177434 0.962425 11 8 0 -6.013772 -0.076251 1.109844 12 16 0 -5.270059 -1.575701 0.983488 13 8 0 -5.940613 -2.369989 -0.048890 14 6 0 -5.671022 0.959042 0.180453 15 1 0 -5.906525 0.629546 -0.849910 16 1 0 -6.359376 1.781056 0.462811 17 6 0 -3.663858 -1.134297 0.198648 18 1 0 -3.732804 -1.345347 -0.892101 19 1 0 -2.907804 -1.847687 0.576370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408499 0.000000 3 H 2.165089 3.416762 0.000000 4 C 1.405546 2.428284 1.088366 0.000000 5 C 2.433553 1.400892 3.885983 2.797635 0.000000 6 C 2.809138 2.425119 3.407252 2.423181 1.396065 7 C 2.429580 2.799110 2.153780 1.395524 2.419780 8 H 3.420755 2.161666 4.975433 3.887095 1.089491 9 H 3.897556 3.411353 4.304278 3.408804 2.157695 10 H 3.415526 3.888368 2.478029 2.156051 3.406354 11 O 2.857495 2.388670 4.862859 4.179255 3.545517 12 S 2.789503 3.134580 4.338312 4.013145 4.487541 13 O 3.793151 4.082722 5.299323 5.050463 5.472453 14 C 2.511608 1.502307 4.674006 3.799928 2.523250 15 H 2.949854 2.181559 5.050155 4.260617 3.201239 16 H 3.440482 2.192030 5.555685 4.600340 2.680317 17 C 1.483658 2.512658 2.714204 2.503326 3.795417 18 H 2.136175 2.975080 3.231083 3.074136 4.229789 19 H 2.161740 3.427655 2.406516 2.643608 4.585600 6 7 8 9 10 6 C 0.000000 7 C 1.399531 0.000000 8 H 2.156164 3.406562 0.000000 9 H 1.088432 2.160786 2.483072 0.000000 10 H 2.159940 1.089261 4.305029 2.487679 0.000000 11 O 4.675733 4.926849 3.859939 5.606571 5.977537 12 S 5.331151 5.134759 5.093989 6.377859 6.085853 13 O 6.400190 6.221677 5.995046 7.450376 7.178266 14 C 3.804951 4.300630 2.733553 4.679087 5.389776 15 H 4.430449 4.855197 3.382300 5.301121 5.927481 16 H 4.063673 4.845835 2.446009 4.752172 5.914537 17 C 4.292018 3.785671 4.671819 5.380277 4.657486 18 H 4.762427 4.295534 5.044922 5.824820 5.141438 19 H 4.826962 4.031641 5.544337 5.895667 4.716794 11 12 13 14 15 11 O 0.000000 12 S 1.678519 0.000000 13 O 2.570846 1.465039 0.000000 14 C 1.432856 2.688970 3.347794 0.000000 15 H 2.085734 2.937610 3.104836 1.107103 0.000000 16 H 1.996918 3.567287 4.203377 1.108722 1.803964 17 C 2.733466 1.841383 2.602273 2.900191 3.039766 18 H 3.289559 2.435990 2.575911 3.196446 2.937183 19 H 3.615192 2.412461 3.140332 3.958516 4.142860 16 17 18 19 16 H 0.000000 17 C 3.979307 0.000000 18 H 4.302216 1.113117 0.000000 19 H 5.009393 1.105991 1.757663 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 -0.605517 -0.665519 0.160331 2 6 0 -0.778626 0.730952 0.221723 3 1 0 -1.603982 -2.569144 -0.098308 4 6 0 -1.726390 -1.489166 -0.041683 5 6 0 -2.059488 1.284979 0.099472 6 6 0 -3.168920 0.457422 -0.083031 7 6 0 -2.999378 -0.929677 -0.159840 8 1 0 -2.191072 2.365543 0.144855 9 1 0 -4.163525 0.890661 -0.171059 10 1 0 -3.863839 -1.574934 -0.310965 11 8 0 1.418772 1.209059 -0.583636 12 16 0 2.090164 -0.325221 -0.471197 13 8 0 3.153271 -0.322379 0.536839 14 6 0 0.427675 1.614248 0.368532 15 1 0 0.855165 1.583406 1.389306 16 1 0 0.235296 2.669886 0.089456 17 6 0 0.736917 -1.269322 0.346170 18 1 0 0.967997 -1.351299 1.431946 19 1 0 0.787344 -2.307520 -0.031743 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257130 0.6884784 0.5672797 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 341.1071969189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 0.000000 -0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789670056407E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002206 0.000019863 0.000022803 2 6 -0.000038465 -0.000020310 -0.000014615 3 1 0.000004181 -0.000001391 0.000007743 4 6 -0.000009227 0.000002035 -0.000000148 5 6 0.000023854 -0.000004776 0.000002832 6 6 -0.000005041 -0.000006690 0.000005376 7 6 -0.000004453 0.000003212 0.000002112 8 1 -0.000003409 0.000002820 0.000004849 9 1 -0.000002757 0.000000359 -0.000007127 10 1 0.000000007 -0.000003422 -0.000003010 11 8 -0.000094393 0.000146400 -0.000010280 12 16 0.000100233 -0.000091245 0.000011535 13 8 -0.000004206 -0.000026629 -0.000003396 14 6 0.000051469 -0.000024245 0.000007286 15 1 -0.000005448 0.000009612 0.000020182 16 1 -0.000006794 0.000009600 -0.000007422 17 6 0.000024811 -0.000048513 -0.000082296 18 1 -0.000005576 0.000026777 0.000052638 19 1 -0.000022580 0.000006544 -0.000009062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146400 RMS 0.000035454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147072 RMS 0.000018075 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -1.97D-07 DEPred=-1.46D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 3.93D-03 DXMaxT set to 2.52D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00638 0.00931 0.01796 0.01993 0.02003 Eigenvalues --- 0.02123 0.02157 0.02182 0.02245 0.02344 Eigenvalues --- 0.02528 0.04473 0.05278 0.05604 0.07237 Eigenvalues --- 0.08036 0.09221 0.11010 0.11834 0.12232 Eigenvalues --- 0.13973 0.15971 0.16000 0.16015 0.16028 Eigenvalues --- 0.19152 0.20574 0.22002 0.22732 0.23922 Eigenvalues --- 0.24430 0.29306 0.33167 0.33652 0.33688 Eigenvalues --- 0.33694 0.33956 0.35304 0.36815 0.37450 Eigenvalues --- 0.38108 0.39148 0.40219 0.40479 0.42794 Eigenvalues --- 0.45405 0.46723 0.48554 0.50274 0.60101 Eigenvalues --- 0.88368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.28999606D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42257 -0.23467 -0.35651 0.15914 0.00947 Iteration 1 RMS(Cart)= 0.00042936 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66168 0.00000 0.00009 -0.00005 0.00004 2.66172 R2 2.65610 0.00000 -0.00001 -0.00006 -0.00006 2.65604 R3 2.80371 0.00001 0.00002 0.00002 0.00004 2.80375 R4 2.64730 0.00000 0.00003 -0.00006 -0.00003 2.64727 R5 2.83895 -0.00003 -0.00008 0.00000 -0.00008 2.83887 R6 2.05671 0.00000 0.00000 0.00000 0.00000 2.05672 R7 2.63716 -0.00001 0.00005 -0.00002 0.00002 2.63718 R8 2.63818 -0.00001 0.00005 -0.00003 0.00002 2.63820 R9 2.05884 0.00000 0.00000 0.00000 0.00000 2.05884 R10 2.64473 -0.00001 0.00001 -0.00007 -0.00006 2.64467 R11 2.05684 0.00000 0.00001 -0.00002 0.00000 2.05683 R12 2.05840 0.00000 0.00001 -0.00002 0.00000 2.05840 R13 3.17194 0.00015 0.00011 0.00017 0.00029 3.17223 R14 2.70771 -0.00002 0.00001 -0.00004 -0.00004 2.70767 R15 2.76852 0.00002 0.00000 0.00004 0.00004 2.76856 R16 3.47971 -0.00001 -0.00017 -0.00011 -0.00028 3.47943 R17 2.09212 -0.00002 -0.00011 0.00000 -0.00011 2.09201 R18 2.09518 0.00001 0.00005 0.00002 0.00007 2.09525 R19 2.10349 -0.00006 -0.00010 -0.00003 -0.00013 2.10335 R20 2.09002 -0.00002 0.00004 -0.00002 0.00002 2.09004 A1 2.08202 0.00000 0.00000 0.00004 0.00003 2.08206 A2 2.10510 0.00001 -0.00002 -0.00008 -0.00010 2.10500 A3 2.09564 -0.00001 0.00002 0.00004 0.00006 2.09570 A4 2.09517 -0.00001 -0.00002 -0.00003 -0.00006 2.09512 A5 2.08118 0.00002 -0.00002 0.00000 -0.00002 2.08116 A6 2.10618 -0.00001 0.00004 0.00003 0.00007 2.10625 A7 2.09355 0.00000 0.00003 0.00003 0.00005 2.09360 A8 2.09980 0.00000 0.00001 -0.00002 0.00000 2.09980 A9 2.08980 0.00000 -0.00004 -0.00001 -0.00005 2.08975 A10 2.09852 0.00001 0.00001 0.00002 0.00003 2.09855 A11 2.09328 0.00000 0.00001 0.00000 0.00000 2.09328 A12 2.09138 0.00000 -0.00002 -0.00001 -0.00003 2.09135 A13 2.09257 0.00000 0.00000 0.00001 0.00000 2.09257 A14 2.09532 0.00000 -0.00002 -0.00002 -0.00004 2.09529 A15 2.09528 0.00000 0.00002 0.00002 0.00003 2.09531 A16 2.09811 0.00000 0.00000 -0.00001 -0.00001 2.09810 A17 2.09230 0.00000 -0.00002 -0.00001 -0.00003 2.09228 A18 2.09277 0.00000 0.00002 0.00002 0.00004 2.09281 A19 2.08362 -0.00002 0.00002 -0.00009 -0.00007 2.08355 A20 1.91195 0.00001 -0.00031 0.00000 -0.00031 1.91164 A21 1.77668 0.00000 0.00001 0.00001 0.00002 1.77670 A22 1.80170 0.00000 0.00010 0.00002 0.00012 1.80183 A23 1.90096 0.00000 -0.00005 -0.00003 -0.00008 1.90088 A24 1.96468 0.00001 0.00028 0.00003 0.00032 1.96500 A25 1.97783 0.00001 0.00000 -0.00003 -0.00003 1.97780 A26 1.79466 0.00000 0.00008 -0.00002 0.00007 1.79473 A27 1.90245 -0.00001 -0.00020 -0.00006 -0.00026 1.90219 A28 1.98307 -0.00001 -0.00016 -0.00008 -0.00025 1.98283 A29 1.91770 0.00000 -0.00013 0.00001 -0.00012 1.91758 A30 1.96111 0.00001 0.00003 0.00001 0.00004 1.96115 A31 1.89460 0.00001 0.00026 0.00003 0.00029 1.89489 A32 1.87141 -0.00001 0.00013 0.00004 0.00017 1.87158 A33 1.82834 0.00000 -0.00010 -0.00001 -0.00010 1.82823 A34 3.86564 0.00000 0.00023 0.00000 0.00024 3.86588 A35 2.12829 0.00001 -0.00003 0.00013 0.00010 2.12839 D1 0.01447 0.00000 0.00015 0.00006 0.00021 0.01468 D2 -3.08844 0.00000 0.00030 0.00012 0.00042 -3.08802 D3 -3.09572 0.00001 0.00026 0.00004 0.00030 -3.09543 D4 0.08456 0.00001 0.00041 0.00010 0.00050 0.08506 D5 3.13363 0.00000 -0.00011 -0.00012 -0.00023 3.13340 D6 -0.01677 0.00000 -0.00010 -0.00009 -0.00019 -0.01697 D7 -0.03919 -0.00001 -0.00022 -0.00010 -0.00032 -0.03951 D8 3.09359 -0.00001 -0.00021 -0.00008 -0.00028 3.09331 D9 -0.70074 -0.00001 -0.00054 -0.00036 -0.00090 -0.70163 D10 1.42558 -0.00001 -0.00042 -0.00037 -0.00079 1.42479 D11 -2.82942 0.00000 -0.00061 -0.00036 -0.00097 -2.83039 D12 2.47250 -0.00001 -0.00043 -0.00038 -0.00081 2.47169 D13 -1.68437 -0.00001 -0.00031 -0.00039 -0.00070 -1.68507 D14 0.34382 0.00000 -0.00050 -0.00039 -0.00088 0.34293 D15 0.00038 0.00000 -0.00008 0.00003 -0.00005 0.00033 D16 -3.13907 0.00000 -0.00003 -0.00001 -0.00005 -3.13911 D17 3.10272 0.00000 -0.00024 -0.00002 -0.00026 3.10246 D18 -0.03672 0.00000 -0.00019 -0.00007 -0.00026 -0.03698 D19 0.83710 0.00001 -0.00015 0.00015 0.00000 0.83710 D20 -1.29119 0.00000 -0.00011 0.00001 -0.00010 -1.29129 D21 2.82301 0.00001 -0.00008 0.00009 0.00002 2.82303 D22 -2.26555 0.00001 0.00001 0.00020 0.00021 -2.26534 D23 1.88934 0.00000 0.00004 0.00007 0.00011 1.88945 D24 -0.27964 0.00001 0.00008 0.00015 0.00023 -0.27941 D25 0.00422 0.00000 -0.00002 0.00003 0.00002 0.00424 D26 -3.13591 0.00000 -0.00004 0.00009 0.00005 -3.13587 D27 3.13702 0.00000 0.00000 0.00006 0.00005 3.13707 D28 -0.00311 0.00000 -0.00003 0.00011 0.00008 -0.00303 D29 -0.01307 0.00000 -0.00003 -0.00010 -0.00013 -0.01320 D30 3.13452 0.00000 0.00000 -0.00015 -0.00015 3.13437 D31 3.12638 0.00000 -0.00008 -0.00005 -0.00013 3.12625 D32 -0.00922 0.00000 -0.00005 -0.00010 -0.00015 -0.00937 D33 0.01080 0.00000 0.00008 0.00006 0.00014 0.01094 D34 -3.13226 0.00000 0.00011 0.00000 0.00011 -3.13214 D35 -3.13680 0.00000 0.00005 0.00011 0.00017 -3.13663 D36 0.00333 0.00000 0.00008 0.00006 0.00014 0.00347 D37 -1.42412 -0.00001 -0.00017 -0.00027 -0.00044 -1.42456 D38 0.47477 -0.00001 -0.00016 -0.00023 -0.00040 0.47437 D39 -1.10696 0.00001 0.00005 0.00002 0.00006 -1.10690 D40 3.07347 0.00001 0.00002 0.00007 0.00010 3.07356 D41 0.40525 0.00001 0.00036 0.00038 0.00074 0.40599 D42 -1.73386 0.00001 0.00046 0.00040 0.00086 -1.73300 D43 2.58297 0.00000 0.00038 0.00037 0.00076 2.58373 D44 2.38779 0.00001 0.00007 0.00040 0.00046 2.38825 D45 0.24868 0.00002 0.00016 0.00042 0.00058 0.24926 D46 -1.71767 0.00001 0.00009 0.00039 0.00048 -1.71720 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002290 0.001800 NO RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-8.138934D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.264820 0.278235 0.414827 2 6 0 -4.221063 1.310733 0.355862 3 1 0 -1.169705 -0.187875 0.699195 4 6 0 -1.916434 0.601992 0.643965 5 6 0 -3.822544 2.645179 0.507146 6 6 0 -2.478152 2.958031 0.716331 7 6 0 -1.527122 1.934038 0.790986 8 1 0 -4.563956 3.442296 0.463551 9 1 0 -2.170952 3.996354 0.826755 10 1 0 -0.479410 2.177334 0.963004 11 8 0 -6.013552 -0.076142 1.110008 12 16 0 -5.269538 -1.575628 0.983838 13 8 0 -5.940712 -2.370095 -0.048027 14 6 0 -5.670984 0.958975 0.180384 15 1 0 -5.906869 0.629352 -0.849788 16 1 0 -6.359345 1.781076 0.462620 17 6 0 -3.663876 -1.134258 0.198217 18 1 0 -3.733250 -1.344749 -0.892540 19 1 0 -2.907559 -1.847799 0.575159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408520 0.000000 3 H 2.165094 3.416796 0.000000 4 C 1.405514 2.428299 1.088368 0.000000 5 C 2.433516 1.400875 3.885954 2.797604 0.000000 6 C 2.809102 2.425132 3.407206 2.423156 1.396075 7 C 2.429562 2.799135 2.153761 1.395537 2.419762 8 H 3.420732 2.161651 4.975400 3.887062 1.089489 9 H 3.897517 3.411342 4.304246 3.408795 2.157679 10 H 3.415491 3.888391 2.477965 2.156043 3.406352 11 O 2.857339 2.388551 4.862521 4.178928 3.545356 12 S 2.789171 3.134444 4.337685 4.012586 4.487343 13 O 3.793189 4.082745 5.299333 5.050442 5.472460 14 C 2.511572 1.502264 4.673965 3.799867 2.523249 15 H 2.950078 2.181700 5.050539 4.260941 3.201444 16 H 3.440479 2.192001 5.555636 4.600280 2.680301 17 C 1.483679 2.512626 2.714316 2.503360 3.795360 18 H 2.136051 2.974568 3.231678 3.074324 4.229258 19 H 2.161797 3.427786 2.406423 2.643585 4.585704 6 7 8 9 10 6 C 0.000000 7 C 1.399498 0.000000 8 H 2.156151 3.406525 0.000000 9 H 1.088430 2.160774 2.483014 0.000000 10 H 2.159932 1.089258 4.305008 2.487713 0.000000 11 O 4.675493 4.926525 3.859876 5.606338 5.977164 12 S 5.330803 5.134259 5.093929 6.377530 6.085267 13 O 6.400194 6.221677 5.995086 7.450369 7.178238 14 C 3.804949 4.300601 2.733602 4.679069 5.389743 15 H 4.430754 4.855567 3.382445 5.301375 5.927881 16 H 4.063649 4.845781 2.446033 4.752124 5.914476 17 C 4.291994 3.785701 4.671765 5.380247 4.657506 18 H 4.762106 4.295545 5.044290 5.824443 5.141555 19 H 4.827041 4.031684 5.544477 5.895763 4.716781 11 12 13 14 15 11 O 0.000000 12 S 1.678671 0.000000 13 O 2.570714 1.465058 0.000000 14 C 1.432836 2.689036 3.347780 0.000000 15 H 2.085642 2.937740 3.104939 1.107045 0.000000 16 H 1.996983 3.567466 4.203360 1.108759 1.803779 17 C 2.733487 1.841238 2.602289 2.900073 3.039680 18 H 3.289277 2.436037 2.576319 3.195798 2.936584 19 H 3.615527 2.412476 3.140250 3.958580 4.142779 16 17 18 19 16 H 0.000000 17 C 3.979275 0.000000 18 H 4.301583 1.113046 0.000000 19 H 5.009614 1.106003 1.757545 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 -0.605437 -0.665469 0.160558 2 6 0 -0.778592 0.731021 0.221910 3 1 0 -1.603731 -2.569117 -0.098604 4 6 0 -1.726181 -1.489153 -0.041791 5 6 0 -2.059474 1.284930 0.099527 6 6 0 -3.168844 0.457305 -0.083123 7 6 0 -2.999202 -0.929739 -0.160098 8 1 0 -2.191162 2.365478 0.144914 9 1 0 -4.163464 0.890514 -0.171106 10 1 0 -3.863570 -1.575066 -0.311443 11 8 0 1.418589 1.209022 -0.583748 12 16 0 2.089870 -0.325470 -0.471260 13 8 0 3.153444 -0.322095 0.536309 14 6 0 0.427678 1.614315 0.368540 15 1 0 0.855452 1.583830 1.389143 16 1 0 0.235210 2.669970 0.089443 17 6 0 0.737009 -1.269133 0.346921 18 1 0 0.967880 -1.350277 1.432732 19 1 0 0.787466 -2.307676 -0.030075 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256882 0.6885291 0.5673211 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 341.1102778072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 -0.000010 -0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789671267094E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006435 0.000014676 0.000016411 2 6 -0.000005806 -0.000020102 -0.000014442 3 1 0.000001624 -0.000004049 0.000003346 4 6 0.000004683 0.000001053 0.000002386 5 6 0.000014919 0.000003342 0.000000790 6 6 -0.000013778 0.000007110 0.000002793 7 6 0.000007524 -0.000007656 0.000001479 8 1 -0.000005962 0.000004363 0.000004051 9 1 -0.000000693 0.000002338 -0.000002930 10 1 0.000001385 -0.000001195 -0.000002266 11 8 -0.000079628 0.000112346 0.000002874 12 16 0.000028371 -0.000080540 0.000007203 13 8 0.000009948 -0.000027056 0.000007807 14 6 0.000010741 -0.000007025 0.000024044 15 1 0.000012268 -0.000000054 -0.000008867 16 1 0.000000937 -0.000001123 0.000001296 17 6 0.000068082 -0.000015224 -0.000061429 18 1 -0.000019473 0.000010814 0.000018848 19 1 -0.000028706 0.000007981 -0.000003393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112346 RMS 0.000026655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112874 RMS 0.000014176 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= -1.21D-07 DEPred=-8.14D-08 R= 1.49D+00 Trust test= 1.49D+00 RLast= 3.06D-03 DXMaxT set to 2.52D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00601 0.00701 0.01785 0.01945 0.02003 Eigenvalues --- 0.02121 0.02156 0.02174 0.02205 0.02285 Eigenvalues --- 0.02471 0.04353 0.05279 0.05322 0.07116 Eigenvalues --- 0.08014 0.09207 0.11437 0.12060 0.12878 Eigenvalues --- 0.14023 0.15998 0.16001 0.16027 0.16035 Eigenvalues --- 0.19577 0.21497 0.22008 0.22748 0.24061 Eigenvalues --- 0.24479 0.29389 0.33174 0.33649 0.33686 Eigenvalues --- 0.33715 0.34111 0.35992 0.37316 0.37438 Eigenvalues --- 0.38468 0.39717 0.40400 0.42043 0.43152 Eigenvalues --- 0.45442 0.46865 0.48545 0.50777 0.61091 Eigenvalues --- 0.77842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.71505162D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.78299 -0.66279 -0.27428 0.16374 -0.00965 Iteration 1 RMS(Cart)= 0.00044011 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66172 0.00000 0.00003 0.00000 0.00003 2.66175 R2 2.65604 0.00001 -0.00004 0.00001 -0.00003 2.65601 R3 2.80375 0.00001 0.00002 0.00002 0.00004 2.80378 R4 2.64727 0.00001 0.00000 0.00002 0.00001 2.64728 R5 2.83887 -0.00001 -0.00007 0.00001 -0.00006 2.83881 R6 2.05672 0.00000 0.00001 0.00000 0.00001 2.05673 R7 2.63718 0.00000 0.00001 0.00003 0.00004 2.63722 R8 2.63820 -0.00001 0.00000 0.00002 0.00002 2.63822 R9 2.05884 0.00001 0.00000 0.00001 0.00001 2.05885 R10 2.64467 0.00001 -0.00004 0.00004 0.00000 2.64466 R11 2.05683 0.00000 0.00000 0.00001 0.00000 2.05684 R12 2.05840 0.00000 0.00000 0.00001 0.00000 2.05840 R13 3.17223 0.00011 0.00022 0.00017 0.00039 3.17262 R14 2.70767 -0.00001 -0.00002 -0.00004 -0.00006 2.70760 R15 2.76856 0.00000 0.00003 -0.00003 0.00000 2.76856 R16 3.47943 0.00003 -0.00015 -0.00003 -0.00018 3.47925 R17 2.09201 0.00001 -0.00009 0.00002 -0.00007 2.09194 R18 2.09525 0.00000 0.00006 0.00001 0.00007 2.09532 R19 2.10335 -0.00002 -0.00016 0.00003 -0.00013 2.10322 R20 2.09004 -0.00003 -0.00001 -0.00003 -0.00004 2.09001 A1 2.08206 0.00000 0.00003 0.00001 0.00005 2.08210 A2 2.10500 0.00000 -0.00004 -0.00007 -0.00011 2.10489 A3 2.09570 -0.00001 0.00001 0.00005 0.00006 2.09576 A4 2.09512 0.00000 -0.00007 0.00001 -0.00005 2.09506 A5 2.08116 0.00001 0.00004 -0.00003 0.00001 2.08116 A6 2.10625 -0.00001 0.00003 0.00002 0.00004 2.10629 A7 2.09360 0.00000 0.00004 0.00000 0.00004 2.09365 A8 2.09980 0.00000 0.00001 -0.00002 -0.00001 2.09979 A9 2.08975 0.00000 -0.00005 0.00002 -0.00003 2.08972 A10 2.09855 0.00000 0.00004 -0.00002 0.00002 2.09858 A11 2.09328 0.00000 -0.00001 0.00001 0.00000 2.09328 A12 2.09135 0.00000 -0.00003 0.00001 -0.00002 2.09132 A13 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A14 2.09529 0.00000 -0.00003 -0.00001 -0.00004 2.09525 A15 2.09531 0.00000 0.00003 0.00000 0.00004 2.09535 A16 2.09810 0.00000 -0.00001 0.00000 -0.00001 2.09809 A17 2.09228 0.00000 -0.00002 -0.00001 -0.00003 2.09225 A18 2.09281 0.00000 0.00004 0.00000 0.00004 2.09285 A19 2.08355 -0.00002 -0.00001 0.00000 0.00000 2.08355 A20 1.91164 0.00002 -0.00016 -0.00001 -0.00017 1.91147 A21 1.77670 -0.00001 0.00006 -0.00002 0.00004 1.77674 A22 1.80183 -0.00001 0.00006 0.00000 0.00006 1.80188 A23 1.90088 0.00001 0.00000 0.00007 0.00007 1.90096 A24 1.96500 -0.00002 0.00024 -0.00010 0.00015 1.96514 A25 1.97780 0.00000 -0.00004 -0.00002 -0.00007 1.97773 A26 1.79473 -0.00001 0.00005 0.00001 0.00006 1.79479 A27 1.90219 0.00001 -0.00023 0.00006 -0.00018 1.90201 A28 1.98283 0.00000 -0.00020 -0.00003 -0.00023 1.98259 A29 1.91758 0.00001 -0.00006 0.00004 -0.00002 1.91756 A30 1.96115 0.00000 0.00003 0.00002 0.00005 1.96120 A31 1.89489 -0.00001 0.00022 -0.00005 0.00017 1.89506 A32 1.87158 -0.00001 0.00007 -0.00001 0.00006 1.87164 A33 1.82823 0.00001 -0.00003 0.00003 -0.00001 1.82823 A34 3.86588 -0.00001 0.00024 -0.00002 0.00022 3.86610 A35 2.12839 0.00001 0.00011 -0.00002 0.00009 2.12848 D1 0.01468 0.00000 0.00015 0.00004 0.00019 0.01486 D2 -3.08802 0.00000 0.00035 0.00000 0.00035 -3.08767 D3 -3.09543 0.00000 0.00018 0.00008 0.00026 -3.09517 D4 0.08506 0.00000 0.00038 0.00004 0.00042 0.08548 D5 3.13340 0.00000 -0.00025 0.00000 -0.00025 3.13315 D6 -0.01697 0.00000 -0.00018 -0.00003 -0.00020 -0.01717 D7 -0.03951 0.00000 -0.00028 -0.00004 -0.00032 -0.03983 D8 3.09331 0.00000 -0.00021 -0.00007 -0.00028 3.09303 D9 -0.70163 -0.00001 -0.00061 -0.00031 -0.00091 -0.70255 D10 1.42479 -0.00001 -0.00051 -0.00036 -0.00087 1.42392 D11 -2.83039 0.00001 -0.00057 -0.00029 -0.00086 -2.83125 D12 2.47169 0.00000 -0.00057 -0.00027 -0.00084 2.47085 D13 -1.68507 -0.00001 -0.00048 -0.00032 -0.00080 -1.68587 D14 0.34293 0.00001 -0.00054 -0.00025 -0.00079 0.34215 D15 0.00033 0.00000 0.00001 -0.00004 -0.00003 0.00030 D16 -3.13911 0.00000 0.00002 0.00002 0.00004 -3.13907 D17 3.10246 0.00000 -0.00019 0.00000 -0.00020 3.10226 D18 -0.03698 0.00000 -0.00018 0.00006 -0.00013 -0.03711 D19 0.83710 0.00001 -0.00012 0.00008 -0.00004 0.83706 D20 -1.29129 0.00000 -0.00023 0.00010 -0.00013 -1.29142 D21 2.82303 0.00001 -0.00008 0.00012 0.00004 2.82307 D22 -2.26534 0.00001 0.00008 0.00004 0.00012 -2.26522 D23 1.88945 0.00000 -0.00003 0.00006 0.00003 1.88949 D24 -0.27941 0.00001 0.00012 0.00008 0.00021 -0.27920 D25 0.00424 0.00000 0.00004 0.00002 0.00006 0.00430 D26 -3.13587 0.00000 0.00007 0.00000 0.00008 -3.13579 D27 3.13707 0.00000 0.00011 0.00000 0.00011 3.13718 D28 -0.00303 0.00000 0.00014 -0.00003 0.00012 -0.00291 D29 -0.01320 0.00000 -0.00015 0.00004 -0.00011 -0.01331 D30 3.13437 0.00000 -0.00017 0.00001 -0.00016 3.13421 D31 3.12625 0.00000 -0.00016 -0.00002 -0.00018 3.12607 D32 -0.00937 0.00000 -0.00018 -0.00005 -0.00023 -0.00960 D33 0.01094 0.00000 0.00012 -0.00003 0.00009 0.01103 D34 -3.13214 0.00000 0.00009 -0.00001 0.00008 -3.13206 D35 -3.13663 0.00000 0.00015 -0.00001 0.00014 -3.13649 D36 0.00347 0.00000 0.00011 0.00002 0.00013 0.00360 D37 -1.42456 -0.00001 -0.00047 -0.00041 -0.00088 -1.42544 D38 0.47437 -0.00002 -0.00043 -0.00043 -0.00086 0.47352 D39 -1.10690 0.00001 0.00026 0.00020 0.00045 -1.10644 D40 3.07356 0.00001 0.00028 0.00018 0.00046 3.07403 D41 0.40599 0.00001 0.00056 0.00045 0.00101 0.40700 D42 -1.73300 0.00000 0.00061 0.00045 0.00107 -1.73193 D43 2.58373 0.00000 0.00051 0.00045 0.00096 2.58469 D44 2.38825 0.00002 0.00043 0.00043 0.00086 2.38911 D45 0.24926 0.00002 0.00048 0.00043 0.00092 0.25018 D46 -1.71720 0.00002 0.00038 0.00043 0.00082 -1.71638 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002231 0.001800 NO RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-6.964959D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.264801 0.278246 0.414751 2 6 0 -4.221065 1.310741 0.355678 3 1 0 -1.169775 -0.187940 0.699783 4 6 0 -1.916475 0.601941 0.644241 5 6 0 -3.822508 2.645178 0.506997 6 6 0 -2.478125 2.958013 0.716351 7 6 0 -1.527140 1.933999 0.791275 8 1 0 -4.563895 3.442327 0.463365 9 1 0 -2.170938 3.996356 0.826646 10 1 0 -0.479447 2.177235 0.963497 11 8 0 -6.013580 -0.076057 1.109931 12 16 0 -5.269046 -1.575558 0.984254 13 8 0 -5.940569 -2.370629 -0.046917 14 6 0 -5.670958 0.958966 0.180274 15 1 0 -5.907035 0.629337 -0.849813 16 1 0 -6.359278 1.781181 0.462412 17 6 0 -3.663919 -1.134193 0.197766 18 1 0 -3.733876 -1.344199 -0.892976 19 1 0 -2.907413 -1.847892 0.573978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408537 0.000000 3 H 2.165111 3.416844 0.000000 4 C 1.405499 2.428334 1.088374 0.000000 5 C 2.433499 1.400881 3.885965 2.797610 0.000000 6 C 2.809088 2.425166 3.407209 2.423165 1.396088 7 C 2.429559 2.799183 2.153766 1.395557 2.419774 8 H 3.420734 2.161663 4.975418 3.887074 1.089497 9 H 3.897504 3.411357 4.304272 3.408823 2.157670 10 H 3.415476 3.888440 2.477933 2.156044 3.406380 11 O 2.857375 2.388559 4.862426 4.178854 3.545341 12 S 2.788893 3.134341 4.337099 4.012087 4.487189 13 O 3.793338 4.083046 5.299261 5.050466 5.472781 14 C 2.511564 1.502232 4.673963 3.799852 2.523257 15 H 2.950218 2.181746 5.050824 4.261164 3.201531 16 H 3.440477 2.191954 5.555604 4.600237 2.680239 17 C 1.483699 2.512579 2.714437 2.503410 3.795316 18 H 2.136003 2.974088 3.232403 3.074645 4.228820 19 H 2.161837 3.427871 2.406378 2.643591 4.585800 6 7 8 9 10 6 C 0.000000 7 C 1.399496 0.000000 8 H 2.156154 3.406532 0.000000 9 H 1.088432 2.160796 2.482975 0.000000 10 H 2.159956 1.089259 4.305033 2.487784 0.000000 11 O 4.675460 4.926460 3.859878 5.606308 5.977072 12 S 5.330504 5.133819 5.093892 6.377252 6.084747 13 O 6.400431 6.221796 5.995505 7.450619 7.178291 14 C 3.804964 4.300609 2.733644 4.679068 5.389750 15 H 4.430917 4.855800 3.382509 5.301485 5.928136 16 H 4.063591 4.845726 2.445977 4.752037 5.914420 17 C 4.291991 3.785747 4.671727 5.380243 4.657549 18 H 4.761919 4.295692 5.043751 5.824208 5.141819 19 H 4.827140 4.031758 5.544599 5.895885 4.716820 11 12 13 14 15 11 O 0.000000 12 S 1.678877 0.000000 13 O 2.570737 1.465058 0.000000 14 C 1.432803 2.689187 3.348210 0.000000 15 H 2.085552 2.938094 3.105731 1.107008 0.000000 16 H 1.997028 3.567720 4.203839 1.108794 1.803663 17 C 2.733607 1.841141 2.602265 2.899970 3.039578 18 H 3.288901 2.436035 2.576600 3.195109 2.935870 19 H 3.615925 2.412426 3.139873 3.958615 4.142653 16 17 18 19 16 H 0.000000 17 C 3.979248 0.000000 18 H 4.300909 1.112975 0.000000 19 H 5.009790 1.105985 1.757470 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 -0.605375 -0.665415 0.160801 2 6 0 -0.778619 0.731084 0.222083 3 1 0 -1.603408 -2.569149 -0.098875 4 6 0 -1.725965 -1.489200 -0.041884 5 6 0 -2.059552 1.284849 0.099510 6 6 0 -3.168832 0.457116 -0.083290 7 6 0 -2.999045 -0.929903 -0.160360 8 1 0 -2.191362 2.365395 0.144799 9 1 0 -4.163482 0.890264 -0.171266 10 1 0 -3.863300 -1.575336 -0.311895 11 8 0 1.418538 1.209222 -0.583583 12 16 0 2.089591 -0.325614 -0.471351 13 8 0 3.153765 -0.322165 0.535583 14 6 0 0.427569 1.614452 0.368621 15 1 0 0.855398 1.584263 1.389168 16 1 0 0.234931 2.670103 0.089487 17 6 0 0.737110 -1.268875 0.347705 18 1 0 0.967914 -1.349115 1.433524 19 1 0 0.787687 -2.307702 -0.028436 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255786 0.6885532 0.5673319 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 341.1095290036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 -0.000008 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789672367421E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008423 0.000011824 0.000007106 2 6 0.000030704 -0.000009638 -0.000002136 3 1 -0.000002380 -0.000002949 -0.000001897 4 6 0.000009246 0.000012341 0.000003775 5 6 0.000011780 -0.000001497 0.000004675 6 6 -0.000016879 0.000000688 -0.000003874 7 6 -0.000000536 -0.000015216 -0.000000011 8 1 -0.000003661 0.000001193 0.000000731 9 1 0.000001382 -0.000000449 0.000001409 10 1 -0.000000993 0.000001413 -0.000001653 11 8 -0.000047094 0.000061923 0.000012330 12 16 -0.000035219 -0.000041834 0.000008339 13 8 0.000012748 -0.000027223 0.000013150 14 6 -0.000018329 0.000005717 0.000022657 15 1 0.000021283 -0.000007392 -0.000029019 16 1 0.000005546 -0.000013788 0.000007828 17 6 0.000084974 0.000022990 -0.000030357 18 1 -0.000023937 0.000000437 -0.000013075 19 1 -0.000020212 0.000001460 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084974 RMS 0.000020931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057155 RMS 0.000012217 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 DE= -1.10D-07 DEPred=-6.96D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 3.62D-03 DXMaxT set to 2.52D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00420 0.00669 0.01763 0.01874 0.02007 Eigenvalues --- 0.02099 0.02137 0.02162 0.02192 0.02295 Eigenvalues --- 0.02463 0.04147 0.05313 0.05390 0.06986 Eigenvalues --- 0.07808 0.09322 0.11326 0.11953 0.12801 Eigenvalues --- 0.14053 0.15999 0.16007 0.16020 0.16116 Eigenvalues --- 0.18906 0.21999 0.22672 0.22834 0.24037 Eigenvalues --- 0.24570 0.27199 0.33328 0.33654 0.33686 Eigenvalues --- 0.33722 0.34182 0.35533 0.37375 0.37568 Eigenvalues --- 0.39062 0.40038 0.40534 0.42519 0.43056 Eigenvalues --- 0.46346 0.47900 0.48551 0.54346 0.62134 Eigenvalues --- 0.74426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.32559799D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.86227 -2.45330 0.16885 0.53984 -0.11766 Iteration 1 RMS(Cart)= 0.00074069 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66175 -0.00002 -0.00001 -0.00001 -0.00002 2.66173 R2 2.65601 0.00000 -0.00001 -0.00003 -0.00004 2.65597 R3 2.80378 0.00000 0.00005 -0.00003 0.00002 2.80380 R4 2.64728 0.00000 0.00002 -0.00002 0.00000 2.64728 R5 2.83881 0.00001 -0.00006 0.00005 -0.00001 2.83880 R6 2.05673 0.00000 0.00002 -0.00001 0.00000 2.05673 R7 2.63722 -0.00001 0.00004 -0.00004 0.00000 2.63722 R8 2.63822 -0.00001 0.00002 -0.00002 -0.00001 2.63822 R9 2.05885 0.00000 0.00003 -0.00001 0.00002 2.05887 R10 2.64466 0.00001 0.00004 -0.00004 -0.00001 2.64465 R11 2.05684 0.00000 0.00001 -0.00001 0.00000 2.05684 R12 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R13 3.17262 0.00005 0.00053 0.00008 0.00061 3.17323 R14 2.70760 0.00000 -0.00010 0.00001 -0.00009 2.70751 R15 2.76856 0.00000 -0.00002 0.00000 -0.00002 2.76854 R16 3.47925 0.00006 -0.00005 -0.00004 -0.00009 3.47916 R17 2.09194 0.00002 -0.00003 0.00003 0.00000 2.09194 R18 2.09532 -0.00001 0.00006 -0.00001 0.00004 2.09536 R19 2.10322 0.00001 -0.00013 0.00003 -0.00010 2.10312 R20 2.09001 -0.00001 -0.00009 0.00003 -0.00006 2.08995 A1 2.08210 0.00000 0.00006 0.00001 0.00007 2.08217 A2 2.10489 0.00000 -0.00016 -0.00003 -0.00020 2.10469 A3 2.09576 0.00000 0.00010 0.00002 0.00013 2.09589 A4 2.09506 0.00000 -0.00003 -0.00001 -0.00004 2.09502 A5 2.08116 0.00000 -0.00004 -0.00002 -0.00006 2.08111 A6 2.10629 0.00000 0.00007 0.00003 0.00010 2.10639 A7 2.09365 0.00000 0.00003 0.00000 0.00003 2.09367 A8 2.09979 0.00000 -0.00003 -0.00001 -0.00004 2.09975 A9 2.08972 0.00001 0.00000 0.00001 0.00001 2.08973 A10 2.09858 0.00000 0.00001 -0.00001 0.00000 2.09858 A11 2.09328 0.00000 0.00000 0.00000 0.00000 2.09329 A12 2.09132 0.00000 -0.00001 0.00001 0.00000 2.09132 A13 2.09257 0.00000 0.00000 0.00001 0.00001 2.09259 A14 2.09525 0.00000 -0.00004 0.00001 -0.00002 2.09522 A15 2.09535 0.00000 0.00003 -0.00002 0.00001 2.09536 A16 2.09809 0.00000 -0.00001 0.00001 0.00000 2.09809 A17 2.09225 0.00000 -0.00003 0.00001 -0.00002 2.09223 A18 2.09285 0.00000 0.00004 -0.00002 0.00002 2.09287 A19 2.08355 -0.00001 -0.00011 0.00004 -0.00007 2.08348 A20 1.91147 0.00002 -0.00004 0.00003 -0.00001 1.91146 A21 1.77674 -0.00002 0.00000 0.00001 0.00001 1.77675 A22 1.80188 0.00000 0.00000 0.00007 0.00007 1.80196 A23 1.90096 0.00002 0.00009 0.00001 0.00010 1.90105 A24 1.96514 -0.00003 -0.00001 -0.00005 -0.00007 1.96507 A25 1.97773 0.00000 -0.00006 0.00004 -0.00002 1.97771 A26 1.79479 -0.00002 0.00007 -0.00012 -0.00005 1.79474 A27 1.90201 0.00002 -0.00008 0.00002 -0.00007 1.90195 A28 1.98259 0.00001 -0.00025 -0.00005 -0.00030 1.98229 A29 1.91756 0.00001 0.00011 0.00000 0.00011 1.91767 A30 1.96120 0.00000 0.00006 0.00000 0.00007 1.96127 A31 1.89506 -0.00002 0.00003 0.00004 0.00008 1.89513 A32 1.87164 -0.00001 -0.00004 0.00002 -0.00002 1.87162 A33 1.82823 0.00001 0.00011 -0.00002 0.00010 1.82833 A34 3.86610 -0.00001 0.00008 -0.00004 0.00003 3.86613 A35 2.12848 0.00001 0.00005 0.00012 0.00017 2.12865 D1 0.01486 0.00000 0.00015 -0.00004 0.00011 0.01497 D2 -3.08767 0.00000 0.00023 -0.00008 0.00015 -3.08752 D3 -3.09517 0.00000 0.00021 -0.00012 0.00010 -3.09507 D4 0.08548 0.00000 0.00030 -0.00015 0.00014 0.08562 D5 3.13315 0.00000 -0.00022 0.00000 -0.00022 3.13294 D6 -0.01717 0.00000 -0.00021 0.00005 -0.00016 -0.01733 D7 -0.03983 0.00000 -0.00029 0.00007 -0.00021 -0.04004 D8 3.09303 0.00000 -0.00028 0.00012 -0.00016 3.09287 D9 -0.70255 0.00000 -0.00102 -0.00021 -0.00124 -0.70378 D10 1.42392 -0.00001 -0.00108 -0.00019 -0.00127 1.42265 D11 -2.83125 0.00001 -0.00083 -0.00021 -0.00104 -2.83229 D12 2.47085 0.00000 -0.00096 -0.00029 -0.00124 2.46961 D13 -1.68587 -0.00001 -0.00101 -0.00027 -0.00127 -1.68714 D14 0.34215 0.00001 -0.00076 -0.00028 -0.00104 0.34111 D15 0.00030 0.00000 0.00000 0.00004 0.00004 0.00034 D16 -3.13907 0.00000 0.00011 -0.00004 0.00008 -3.13900 D17 3.10226 0.00000 -0.00009 0.00008 -0.00001 3.10226 D18 -0.03711 0.00000 0.00003 0.00000 0.00003 -0.03708 D19 0.83706 0.00002 0.00026 0.00018 0.00044 0.83750 D20 -1.29142 0.00000 0.00021 0.00006 0.00027 -1.29115 D21 2.82307 0.00000 0.00038 0.00005 0.00043 2.82350 D22 -2.26522 0.00001 0.00034 0.00014 0.00049 -2.26473 D23 1.88949 0.00000 0.00029 0.00002 0.00032 1.88980 D24 -0.27920 0.00000 0.00046 0.00002 0.00048 -0.27873 D25 0.00430 0.00000 0.00013 -0.00006 0.00007 0.00437 D26 -3.13579 0.00000 0.00013 -0.00004 0.00009 -3.13569 D27 3.13718 0.00000 0.00013 -0.00001 0.00012 3.13730 D28 -0.00291 0.00000 0.00014 0.00001 0.00015 -0.00276 D29 -0.01331 0.00000 -0.00009 -0.00005 -0.00013 -0.01344 D30 3.13421 0.00000 -0.00018 0.00003 -0.00015 3.13406 D31 3.12607 0.00000 -0.00020 0.00003 -0.00017 3.12589 D32 -0.00960 0.00000 -0.00030 0.00011 -0.00019 -0.00979 D33 0.01103 0.00000 0.00002 0.00006 0.00008 0.01111 D34 -3.13206 0.00000 0.00002 0.00004 0.00005 -3.13201 D35 -3.13649 0.00000 0.00012 -0.00002 0.00010 -3.13639 D36 0.00360 0.00000 0.00011 -0.00004 0.00007 0.00367 D37 -1.42544 -0.00001 -0.00099 -0.00061 -0.00160 -1.42704 D38 0.47352 -0.00001 -0.00100 -0.00051 -0.00152 0.47200 D39 -1.10644 0.00000 0.00036 0.00025 0.00061 -1.10583 D40 3.07403 0.00000 0.00034 0.00027 0.00062 3.07464 D41 0.40700 0.00001 0.00123 0.00050 0.00172 0.40872 D42 -1.73193 0.00000 0.00123 0.00050 0.00173 -1.73020 D43 2.58469 0.00000 0.00111 0.00049 0.00159 2.58629 D44 2.38911 0.00003 0.00118 0.00055 0.00173 2.39084 D45 0.25018 0.00002 0.00119 0.00056 0.00175 0.25192 D46 -1.71638 0.00002 0.00106 0.00054 0.00160 -1.71478 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004174 0.001800 NO RMS Displacement 0.000741 0.001200 YES Predicted change in Energy=-5.123104D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.264750 0.278331 0.414541 2 6 0 -4.221021 1.310804 0.355473 3 1 0 -1.169836 -0.188011 0.700135 4 6 0 -1.916483 0.601910 0.644399 5 6 0 -3.822458 2.645210 0.507049 6 6 0 -2.478094 2.957985 0.716598 7 6 0 -1.527148 1.933950 0.791623 8 1 0 -4.563836 3.442385 0.463501 9 1 0 -2.170905 3.996322 0.826948 10 1 0 -0.479479 2.177128 0.964046 11 8 0 -6.013786 -0.075762 1.109684 12 16 0 -5.268426 -1.575307 0.985100 13 8 0 -5.940287 -2.371835 -0.044709 14 6 0 -5.670861 0.958939 0.179857 15 1 0 -5.906663 0.629151 -0.850242 16 1 0 -6.359262 1.781253 0.461601 17 6 0 -3.664065 -1.133996 0.197130 18 1 0 -3.735143 -1.343467 -0.893587 19 1 0 -2.907343 -1.847941 0.572343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408526 0.000000 3 H 2.165111 3.416865 0.000000 4 C 1.405477 2.428355 1.088376 0.000000 5 C 2.433457 1.400880 3.885978 2.797620 0.000000 6 C 2.809024 2.425162 3.407213 2.423161 1.396085 7 C 2.429511 2.799194 2.153777 1.395559 2.419776 8 H 3.420710 2.161672 4.975440 3.887094 1.089507 9 H 3.897440 3.411345 4.304284 3.408825 2.157653 10 H 3.415425 3.888446 2.477927 2.156030 3.406384 11 O 2.857587 2.388599 4.862528 4.178950 3.545247 12 S 2.788589 3.134186 4.336386 4.011468 4.486883 13 O 3.793782 4.083853 5.299159 5.050647 5.473607 14 C 2.511508 1.502227 4.673907 3.799819 2.523323 15 H 2.949992 2.181694 5.050639 4.261013 3.201662 16 H 3.440493 2.191953 5.555631 4.600277 2.680272 17 C 1.483707 2.512433 2.714605 2.503490 3.795199 18 H 2.136047 2.973446 3.233548 3.075292 4.228350 19 H 2.161868 3.427894 2.406373 2.643628 4.585859 6 7 8 9 10 6 C 0.000000 7 C 1.399491 0.000000 8 H 2.156159 3.406540 0.000000 9 H 1.088433 2.160799 2.482954 0.000000 10 H 2.159961 1.089255 4.305043 2.487807 0.000000 11 O 4.675388 4.926461 3.859698 5.606206 5.977063 12 S 5.329989 5.133174 5.093696 6.376731 6.084014 13 O 6.401043 6.222140 5.996503 7.451272 7.178515 14 C 3.805002 4.300611 2.733763 4.679115 5.389748 15 H 4.430975 4.855756 3.382808 5.301575 5.928086 16 H 4.063642 4.845776 2.446000 4.752088 5.914475 17 C 4.291933 3.785779 4.671595 5.380182 4.657606 18 H 4.761865 4.296118 5.043094 5.824125 5.142445 19 H 4.827214 4.031838 5.544670 5.895980 4.716899 11 12 13 14 15 11 O 0.000000 12 S 1.679201 0.000000 13 O 2.570988 1.465047 0.000000 14 C 1.432753 2.689381 3.349190 0.000000 15 H 2.085591 2.938615 3.107400 1.107008 0.000000 16 H 1.996966 3.567978 4.204763 1.108818 1.803640 17 C 2.733825 1.841094 2.602291 2.899638 3.038901 18 H 3.288219 2.436016 2.576974 3.193800 2.934041 19 H 3.616538 2.412347 3.139103 3.958491 4.141939 16 17 18 19 16 H 0.000000 17 C 3.979033 0.000000 18 H 4.299582 1.112921 0.000000 19 H 5.009896 1.105953 1.757470 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 -0.605347 -0.665343 0.161274 2 6 0 -0.778734 0.731135 0.222346 3 1 0 -1.602957 -2.569236 -0.098866 4 6 0 -1.725701 -1.489308 -0.041837 5 6 0 -2.059695 1.284718 0.099262 6 6 0 -3.168806 0.456817 -0.083785 7 6 0 -2.998815 -0.930178 -0.160755 8 1 0 -2.191659 2.365265 0.144310 9 1 0 -4.163488 0.889838 -0.172014 10 1 0 -3.862923 -1.575745 -0.312532 11 8 0 1.418471 1.209751 -0.583027 12 16 0 2.089153 -0.325658 -0.471584 13 8 0 3.154485 -0.322644 0.534111 14 6 0 0.427376 1.614556 0.369153 15 1 0 0.855009 1.584232 1.389779 16 1 0 0.234648 2.670276 0.090249 17 6 0 0.737227 -1.268408 0.348871 18 1 0 0.968197 -1.347281 1.434700 19 1 0 0.788044 -2.307602 -0.026131 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254533 0.6885680 0.5673305 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 341.1070194696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000014 -0.000028 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789673989126E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010727 -0.000012239 -0.000003333 2 6 0.000037870 0.000009468 0.000006284 3 1 -0.000003252 -0.000002097 -0.000006885 4 6 0.000015603 0.000010599 0.000006475 5 6 -0.000004263 -0.000000161 0.000004045 6 6 -0.000014233 0.000005774 -0.000004458 7 6 0.000004067 -0.000015714 -0.000001622 8 1 -0.000000446 -0.000002422 -0.000002244 9 1 0.000003030 -0.000000208 0.000004889 10 1 0.000000640 0.000003992 0.000000130 11 8 0.000008807 -0.000034891 -0.000002584 12 16 -0.000102557 0.000023889 0.000023832 13 8 0.000014040 -0.000014904 0.000016960 14 6 -0.000033476 0.000024253 0.000015522 15 1 0.000018657 -0.000015183 -0.000024821 16 1 0.000009792 -0.000016127 0.000005450 17 6 0.000078651 0.000049309 -0.000002357 18 1 -0.000017074 -0.000004436 -0.000032769 19 1 -0.000005129 -0.000008904 -0.000002514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102557 RMS 0.000023030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077409 RMS 0.000012320 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 DE= -1.62D-07 DEPred=-5.12D-08 R= 3.17D+00 Trust test= 3.17D+00 RLast= 5.77D-03 DXMaxT set to 2.52D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00260 0.00679 0.01648 0.01817 0.02008 Eigenvalues --- 0.02064 0.02133 0.02161 0.02193 0.02301 Eigenvalues --- 0.02459 0.04116 0.05328 0.05407 0.06876 Eigenvalues --- 0.07536 0.09339 0.10740 0.11775 0.12355 Eigenvalues --- 0.14007 0.15998 0.16005 0.16012 0.16150 Eigenvalues --- 0.18275 0.21803 0.22001 0.22729 0.24192 Eigenvalues --- 0.24554 0.25430 0.33382 0.33657 0.33686 Eigenvalues --- 0.33723 0.34046 0.35169 0.37278 0.37531 Eigenvalues --- 0.39029 0.39822 0.40243 0.41152 0.42934 Eigenvalues --- 0.46415 0.46648 0.48561 0.52203 0.62250 Eigenvalues --- 0.93334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.01031747D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.43972 -1.99421 0.07792 0.64488 -0.16831 Iteration 1 RMS(Cart)= 0.00096519 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66173 -0.00001 -0.00005 0.00001 -0.00004 2.66169 R2 2.65597 0.00001 -0.00002 0.00003 0.00000 2.65597 R3 2.80380 -0.00001 -0.00001 -0.00001 -0.00002 2.80378 R4 2.64728 -0.00001 0.00001 -0.00003 -0.00002 2.64726 R5 2.83880 0.00002 0.00006 -0.00002 0.00004 2.83884 R6 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R7 2.63722 0.00000 -0.00002 0.00002 0.00000 2.63723 R8 2.63822 0.00000 -0.00002 0.00001 0.00000 2.63821 R9 2.05887 0.00000 0.00002 -0.00001 0.00001 2.05888 R10 2.64465 0.00001 0.00001 0.00003 0.00004 2.64469 R11 2.05684 0.00000 0.00000 0.00000 0.00001 2.05685 R12 2.05839 0.00000 -0.00001 0.00001 0.00000 2.05840 R13 3.17323 -0.00004 0.00054 0.00002 0.00056 3.17379 R14 2.70751 0.00001 -0.00008 -0.00002 -0.00010 2.70741 R15 2.76854 -0.00001 -0.00005 -0.00002 -0.00007 2.76847 R16 3.47916 0.00008 0.00001 0.00003 0.00004 3.47921 R17 2.09194 0.00002 0.00008 -0.00001 0.00006 2.09201 R18 2.09536 -0.00002 0.00000 -0.00002 -0.00001 2.09535 R19 2.10312 0.00003 0.00000 0.00002 0.00002 2.10313 R20 2.08995 0.00000 -0.00006 0.00002 -0.00004 2.08991 A1 2.08217 0.00000 0.00006 -0.00002 0.00005 2.08222 A2 2.10469 -0.00001 -0.00019 -0.00006 -0.00024 2.10445 A3 2.09589 0.00001 0.00012 0.00007 0.00019 2.09608 A4 2.09502 0.00001 -0.00001 0.00004 0.00002 2.09504 A5 2.08111 -0.00001 -0.00006 -0.00007 -0.00014 2.08097 A6 2.10639 0.00000 0.00008 0.00004 0.00012 2.10651 A7 2.09367 0.00000 0.00000 0.00000 0.00000 2.09368 A8 2.09975 0.00000 -0.00005 -0.00001 -0.00006 2.09969 A9 2.08973 0.00001 0.00005 0.00001 0.00006 2.08979 A10 2.09858 0.00000 -0.00003 -0.00002 -0.00004 2.09853 A11 2.09329 0.00000 0.00001 0.00000 0.00001 2.09329 A12 2.09132 0.00000 0.00002 0.00002 0.00004 2.09136 A13 2.09259 0.00000 0.00002 0.00000 0.00002 2.09261 A14 2.09522 0.00000 0.00000 0.00000 0.00000 2.09523 A15 2.09536 0.00000 -0.00002 -0.00001 -0.00002 2.09533 A16 2.09809 0.00000 0.00001 0.00000 0.00001 2.09810 A17 2.09223 0.00000 0.00000 0.00001 0.00001 2.09223 A18 2.09287 0.00000 -0.00001 -0.00001 -0.00002 2.09285 A19 2.08348 0.00001 0.00000 0.00003 0.00003 2.08351 A20 1.91146 0.00002 0.00014 -0.00004 0.00010 1.91156 A21 1.77675 -0.00001 0.00000 -0.00006 -0.00006 1.77669 A22 1.80196 0.00000 0.00005 0.00001 0.00005 1.80201 A23 1.90105 0.00002 0.00017 -0.00002 0.00015 1.90120 A24 1.96507 -0.00003 -0.00028 0.00001 -0.00027 1.96481 A25 1.97771 0.00000 0.00000 0.00001 0.00001 1.97772 A26 1.79474 -0.00001 -0.00014 0.00005 -0.00009 1.79465 A27 1.90195 0.00002 0.00009 0.00003 0.00013 1.90207 A28 1.98229 0.00001 -0.00020 -0.00006 -0.00026 1.98204 A29 1.91767 0.00001 0.00017 0.00000 0.00017 1.91784 A30 1.96127 0.00000 0.00005 0.00004 0.00009 1.96137 A31 1.89513 -0.00001 -0.00006 0.00003 -0.00003 1.89511 A32 1.87162 -0.00001 -0.00009 0.00002 -0.00006 1.87156 A33 1.82833 0.00000 0.00014 -0.00004 0.00010 1.82843 A34 3.86613 -0.00001 -0.00011 0.00000 -0.00012 3.86601 A35 2.12865 0.00000 0.00016 -0.00012 0.00004 2.12869 D1 0.01497 0.00000 -0.00001 -0.00007 -0.00008 0.01489 D2 -3.08752 0.00000 -0.00010 -0.00014 -0.00024 -3.08776 D3 -3.09507 0.00000 -0.00007 -0.00003 -0.00011 -3.09518 D4 0.08562 -0.00001 -0.00017 -0.00010 -0.00027 0.08535 D5 3.13294 0.00000 -0.00009 0.00016 0.00007 3.13301 D6 -0.01733 0.00000 -0.00004 0.00009 0.00004 -0.01729 D7 -0.04004 0.00000 -0.00003 0.00012 0.00009 -0.03995 D8 3.09287 0.00000 0.00002 0.00005 0.00007 3.09294 D9 -0.70378 0.00000 -0.00096 -0.00030 -0.00125 -0.70504 D10 1.42265 0.00000 -0.00105 -0.00029 -0.00134 1.42131 D11 -2.83229 0.00000 -0.00073 -0.00031 -0.00105 -2.83333 D12 2.46961 0.00000 -0.00103 -0.00026 -0.00128 2.46833 D13 -1.68714 0.00000 -0.00112 -0.00025 -0.00137 -1.68851 D14 0.34111 0.00000 -0.00080 -0.00027 -0.00108 0.34003 D15 0.00034 0.00000 0.00006 -0.00002 0.00004 0.00038 D16 -3.13900 0.00000 0.00008 -0.00003 0.00005 -3.13894 D17 3.10226 0.00000 0.00015 0.00004 0.00019 3.10245 D18 -0.03708 0.00000 0.00017 0.00003 0.00021 -0.03687 D19 0.83750 0.00001 0.00053 0.00025 0.00077 0.83827 D20 -1.29115 0.00001 0.00036 0.00037 0.00073 -1.29042 D21 2.82350 0.00000 0.00046 0.00031 0.00077 2.82427 D22 -2.26473 0.00001 0.00043 0.00018 0.00061 -2.26412 D23 1.88980 0.00000 0.00027 0.00030 0.00057 1.89038 D24 -0.27873 0.00000 0.00037 0.00024 0.00061 -0.27812 D25 0.00437 0.00000 0.00003 0.00000 0.00003 0.00440 D26 -3.13569 0.00000 0.00005 0.00000 0.00004 -3.13565 D27 3.13730 0.00000 0.00008 -0.00008 0.00001 3.13731 D28 -0.00276 0.00000 0.00009 -0.00008 0.00002 -0.00274 D29 -0.01344 0.00000 -0.00007 0.00011 0.00004 -0.01341 D30 3.13406 0.00000 -0.00005 0.00003 -0.00002 3.13404 D31 3.12589 0.00000 -0.00009 0.00011 0.00002 3.12592 D32 -0.00979 0.00000 -0.00007 0.00004 -0.00003 -0.00982 D33 0.01111 0.00000 0.00002 -0.00010 -0.00007 0.01104 D34 -3.13201 0.00000 0.00001 -0.00009 -0.00008 -3.13209 D35 -3.13639 0.00000 0.00000 -0.00002 -0.00002 -3.13641 D36 0.00367 0.00000 -0.00001 -0.00002 -0.00003 0.00364 D37 -1.42704 -0.00001 -0.00176 -0.00036 -0.00212 -1.42916 D38 0.47200 -0.00001 -0.00166 -0.00039 -0.00205 0.46995 D39 -1.10583 0.00000 0.00075 0.00004 0.00080 -1.10503 D40 3.07464 -0.00001 0.00075 0.00001 0.00076 3.07540 D41 0.40872 0.00001 0.00169 0.00049 0.00217 0.41090 D42 -1.73020 0.00000 0.00165 0.00050 0.00214 -1.72805 D43 2.58629 0.00001 0.00156 0.00052 0.00207 2.58836 D44 2.39084 0.00002 0.00185 0.00043 0.00228 2.39312 D45 0.25192 0.00001 0.00181 0.00044 0.00225 0.25417 D46 -1.71478 0.00002 0.00172 0.00046 0.00218 -1.71260 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005512 0.001800 NO RMS Displacement 0.000965 0.001200 YES Predicted change in Energy=-6.303357D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.264689 0.278454 0.414289 2 6 0 -4.220930 1.310934 0.355336 3 1 0 -1.169816 -0.188060 0.699927 4 6 0 -1.916424 0.601909 0.644349 5 6 0 -3.822416 2.645296 0.507315 6 6 0 -2.478074 2.957987 0.717112 7 6 0 -1.527117 1.933918 0.791935 8 1 0 -4.563805 3.442473 0.463899 9 1 0 -2.170870 3.996290 0.827766 10 1 0 -0.479460 2.177077 0.964477 11 8 0 -6.014189 -0.075383 1.109155 12 16 0 -5.267890 -1.574931 0.986263 13 8 0 -5.939919 -2.373512 -0.041792 14 6 0 -5.670692 0.958928 0.179186 15 1 0 -5.905736 0.628790 -0.851010 16 1 0 -6.359265 1.781308 0.460289 17 6 0 -3.664338 -1.133715 0.196540 18 1 0 -3.736810 -1.342726 -0.894183 19 1 0 -2.907405 -1.847987 0.570638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408505 0.000000 3 H 2.165113 3.416872 0.000000 4 C 1.405478 2.428372 1.088376 0.000000 5 C 2.433446 1.400869 3.886038 2.797681 0.000000 6 C 2.808978 2.425121 3.407263 2.423190 1.396083 7 C 2.429472 2.799170 2.153815 1.395561 2.419807 8 H 3.420699 2.161668 4.975504 3.887158 1.089511 9 H 3.897398 3.411316 4.304328 3.408843 2.157656 10 H 3.415402 3.888425 2.477993 2.156038 3.406403 11 O 2.857935 2.388701 4.862933 4.179288 3.545162 12 S 2.788370 3.134073 4.335852 4.010968 4.486548 13 O 3.794442 4.085067 5.299078 5.050983 5.474831 14 C 2.511408 1.502247 4.673824 3.799785 2.523416 15 H 2.949381 2.181551 5.049909 4.260449 3.201806 16 H 3.440507 2.191973 5.555737 4.600402 2.680352 17 C 1.483697 2.512234 2.714830 2.503623 3.795062 18 H 2.136170 2.972807 3.234795 3.076117 4.227984 19 H 2.161908 3.427897 2.406509 2.643759 4.585941 6 7 8 9 10 6 C 0.000000 7 C 1.399512 0.000000 8 H 2.156182 3.406585 0.000000 9 H 1.088436 2.160805 2.482993 0.000000 10 H 2.159968 1.089257 4.305076 2.487788 0.000000 11 O 4.675376 4.926635 3.859440 5.606140 5.977268 12 S 5.329434 5.132560 5.093422 6.376141 6.083346 13 O 6.401967 6.222690 5.997924 7.452264 7.178930 14 C 3.805050 4.300614 2.733908 4.679207 5.389754 15 H 4.430917 4.855402 3.383279 5.301657 5.927702 16 H 4.063764 4.845919 2.446049 4.752246 5.914638 17 C 4.291881 3.785840 4.671405 5.380135 4.657737 18 H 4.762018 4.296759 5.042464 5.824292 5.143341 19 H 4.827335 4.031993 5.544729 5.896115 4.717114 11 12 13 14 15 11 O 0.000000 12 S 1.679497 0.000000 13 O 2.571301 1.465009 0.000000 14 C 1.432700 2.689622 3.350593 0.000000 15 H 2.085634 2.939185 3.109634 1.107042 0.000000 16 H 1.996849 3.568206 4.206003 1.108810 1.803743 17 C 2.733996 1.841118 2.602338 2.899123 3.037705 18 H 3.287244 2.436022 2.577358 3.192120 2.931378 19 H 3.617214 2.412301 3.138055 3.958253 4.140712 16 17 18 19 16 H 0.000000 17 C 3.978637 0.000000 18 H 4.297842 1.112930 0.000000 19 H 5.009920 1.105930 1.757527 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 -0.605358 -0.665283 0.161849 2 6 0 -0.778952 0.731163 0.222600 3 1 0 -1.602530 -2.569407 -0.098291 4 6 0 -1.725481 -1.489487 -0.041576 5 6 0 -2.059901 1.284585 0.098800 6 6 0 -3.168803 0.456488 -0.084604 7 6 0 -2.998607 -0.930525 -0.161168 8 1 0 -2.192001 2.365132 0.143557 9 1 0 -4.163513 0.889344 -0.173379 10 1 0 -3.862588 -1.576219 -0.313147 11 8 0 1.418483 1.210486 -0.582027 12 16 0 2.088691 -0.325553 -0.471943 13 8 0 3.155470 -0.323480 0.532162 14 6 0 0.427093 1.614600 0.370059 15 1 0 0.854318 1.583648 1.390873 16 1 0 0.234364 2.670436 0.091627 17 6 0 0.737356 -1.267804 0.350110 18 1 0 0.968675 -1.345151 1.435984 19 1 0 0.788510 -2.307408 -0.023641 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253670 0.6885528 0.5673029 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 341.1022249494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000016 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789675436340E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002263 -0.000027384 -0.000008598 2 6 0.000020400 0.000014820 0.000007497 3 1 -0.000003401 0.000000819 -0.000005837 4 6 0.000004905 0.000009477 0.000004068 5 6 -0.000005802 0.000003499 0.000007594 6 6 -0.000001260 -0.000000651 -0.000006162 7 6 -0.000003848 -0.000009126 -0.000001504 8 1 0.000002361 -0.000002954 -0.000002612 9 1 0.000002167 -0.000001781 0.000005775 10 1 -0.000000821 0.000003015 0.000001038 11 8 0.000059856 -0.000127305 -0.000012376 12 16 -0.000135531 0.000104002 0.000043765 13 8 0.000007086 -0.000007451 0.000008655 14 6 -0.000025392 0.000027861 -0.000004181 15 1 0.000004785 -0.000011731 -0.000006312 16 1 0.000006723 -0.000009569 -0.000002291 17 6 0.000062118 0.000047605 0.000002061 18 1 -0.000003545 0.000000029 -0.000021866 19 1 0.000006936 -0.000013176 -0.000008713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135531 RMS 0.000032964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127028 RMS 0.000016010 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.45D-07 DEPred=-6.30D-08 R= 2.30D+00 Trust test= 2.30D+00 RLast= 7.18D-03 DXMaxT set to 2.52D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00188 0.00680 0.01432 0.01802 0.02008 Eigenvalues --- 0.02017 0.02127 0.02161 0.02194 0.02274 Eigenvalues --- 0.02402 0.04106 0.05275 0.05569 0.06913 Eigenvalues --- 0.07317 0.09271 0.10498 0.11678 0.12247 Eigenvalues --- 0.14058 0.15961 0.16001 0.16009 0.16073 Eigenvalues --- 0.18278 0.20977 0.22002 0.22730 0.23991 Eigenvalues --- 0.24348 0.24906 0.33377 0.33654 0.33687 Eigenvalues --- 0.33712 0.33986 0.34940 0.36961 0.37504 Eigenvalues --- 0.38309 0.39380 0.40270 0.40755 0.42945 Eigenvalues --- 0.45659 0.46598 0.48555 0.51176 0.62410 Eigenvalues --- 1.07225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.00223698D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.98525 -1.39308 0.00864 0.68761 -0.28843 Iteration 1 RMS(Cart)= 0.00078699 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66169 0.00000 -0.00003 0.00002 -0.00001 2.66168 R2 2.65597 0.00000 0.00001 -0.00002 -0.00001 2.65596 R3 2.80378 -0.00002 -0.00003 -0.00003 -0.00006 2.80372 R4 2.64726 0.00000 -0.00003 0.00003 -0.00001 2.64725 R5 2.83884 0.00002 0.00004 0.00001 0.00005 2.83888 R6 2.05673 0.00000 0.00000 0.00000 -0.00001 2.05672 R7 2.63723 -0.00001 -0.00001 -0.00001 -0.00002 2.63721 R8 2.63821 0.00000 -0.00001 0.00000 -0.00001 2.63821 R9 2.05888 0.00000 -0.00001 0.00000 0.00000 2.05887 R10 2.64469 0.00000 0.00003 -0.00001 0.00002 2.64471 R11 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R13 3.17379 -0.00013 0.00023 -0.00007 0.00016 3.17395 R14 2.70741 0.00002 -0.00005 0.00003 -0.00001 2.70740 R15 2.76847 -0.00001 -0.00005 0.00000 -0.00005 2.76841 R16 3.47921 0.00008 0.00007 0.00006 0.00013 3.47934 R17 2.09201 0.00001 0.00006 -0.00002 0.00004 2.09205 R18 2.09535 -0.00001 -0.00004 0.00000 -0.00004 2.09531 R19 2.10313 0.00002 0.00007 -0.00004 0.00003 2.10317 R20 2.08991 0.00001 0.00000 0.00000 0.00000 2.08991 A1 2.08222 0.00000 0.00001 0.00000 0.00001 2.08223 A2 2.10445 -0.00001 -0.00014 -0.00001 -0.00015 2.10430 A3 2.09608 0.00001 0.00013 0.00001 0.00014 2.09622 A4 2.09504 0.00000 0.00005 -0.00001 0.00003 2.09507 A5 2.08097 -0.00001 -0.00012 -0.00001 -0.00013 2.08084 A6 2.10651 0.00001 0.00008 0.00002 0.00010 2.10661 A7 2.09368 0.00000 -0.00001 -0.00001 -0.00002 2.09366 A8 2.09969 0.00000 -0.00004 0.00001 -0.00003 2.09965 A9 2.08979 0.00000 0.00005 0.00000 0.00005 2.08984 A10 2.09853 -0.00001 -0.00004 0.00000 -0.00005 2.09849 A11 2.09329 0.00000 0.00000 0.00001 0.00001 2.09330 A12 2.09136 0.00000 0.00004 0.00000 0.00004 2.09139 A13 2.09261 0.00000 0.00002 0.00000 0.00002 2.09262 A14 2.09523 0.00000 0.00002 0.00000 0.00002 2.09525 A15 2.09533 0.00000 -0.00003 0.00000 -0.00004 2.09530 A16 2.09810 0.00000 0.00001 0.00001 0.00002 2.09812 A17 2.09223 0.00000 0.00002 0.00000 0.00002 2.09225 A18 2.09285 0.00000 -0.00003 -0.00001 -0.00004 2.09281 A19 2.08351 0.00002 0.00004 0.00007 0.00011 2.08362 A20 1.91156 0.00000 0.00009 0.00004 0.00012 1.91169 A21 1.77669 0.00000 -0.00008 0.00002 -0.00006 1.77663 A22 1.80201 0.00000 0.00004 0.00000 0.00004 1.80205 A23 1.90120 0.00000 0.00006 -0.00001 0.00005 1.90125 A24 1.96481 0.00000 -0.00020 0.00003 -0.00017 1.96463 A25 1.97772 0.00000 0.00004 0.00002 0.00006 1.97778 A26 1.79465 0.00000 -0.00007 0.00000 -0.00007 1.79458 A27 1.90207 0.00001 0.00015 -0.00003 0.00012 1.90219 A28 1.98204 -0.00001 -0.00011 -0.00009 -0.00020 1.98184 A29 1.91784 0.00000 0.00010 0.00003 0.00013 1.91797 A30 1.96137 0.00000 0.00006 0.00003 0.00009 1.96145 A31 1.89511 0.00000 -0.00004 0.00005 0.00001 1.89512 A32 1.87156 0.00001 -0.00003 0.00000 -0.00003 1.87153 A33 1.82843 0.00000 0.00003 -0.00002 0.00002 1.82844 A34 3.86601 0.00000 -0.00015 0.00002 -0.00012 3.86589 A35 2.12869 0.00000 -0.00004 -0.00001 -0.00004 2.12865 D1 0.01489 0.00000 -0.00013 -0.00005 -0.00019 0.01471 D2 -3.08776 0.00000 -0.00031 -0.00002 -0.00033 -3.08809 D3 -3.09518 -0.00001 -0.00017 -0.00013 -0.00029 -3.09547 D4 0.08535 -0.00001 -0.00034 -0.00009 -0.00044 0.08492 D5 3.13301 0.00000 0.00019 -0.00002 0.00017 3.13318 D6 -0.01729 0.00000 0.00013 0.00004 0.00017 -0.01712 D7 -0.03995 0.00000 0.00021 0.00006 0.00027 -0.03968 D8 3.09294 0.00001 0.00016 0.00011 0.00027 3.09321 D9 -0.70504 0.00000 -0.00062 -0.00017 -0.00079 -0.70583 D10 1.42131 0.00000 -0.00068 -0.00014 -0.00083 1.42048 D11 -2.83333 0.00000 -0.00055 -0.00013 -0.00067 -2.83401 D12 2.46833 0.00000 -0.00065 -0.00024 -0.00090 2.46743 D13 -1.68851 0.00000 -0.00071 -0.00022 -0.00093 -1.68944 D14 0.34003 0.00000 -0.00058 -0.00020 -0.00078 0.33925 D15 0.00038 0.00000 0.00002 0.00004 0.00006 0.00044 D16 -3.13894 0.00000 -0.00001 0.00007 0.00006 -3.13889 D17 3.10245 0.00000 0.00020 0.00001 0.00020 3.10265 D18 -0.03687 0.00000 0.00017 0.00003 0.00020 -0.03667 D19 0.83827 0.00000 0.00060 0.00011 0.00070 0.83898 D20 -1.29042 0.00001 0.00063 0.00011 0.00075 -1.28967 D21 2.82427 0.00000 0.00057 0.00011 0.00068 2.82495 D22 -2.26412 0.00000 0.00042 0.00014 0.00056 -2.26356 D23 1.89038 0.00000 0.00046 0.00015 0.00060 1.89098 D24 -0.27812 0.00000 0.00039 0.00015 0.00054 -0.27758 D25 0.00440 0.00000 -0.00002 -0.00001 -0.00003 0.00437 D26 -3.13565 0.00000 -0.00001 -0.00004 -0.00006 -3.13571 D27 3.13731 0.00000 -0.00007 0.00004 -0.00003 3.13728 D28 -0.00274 0.00000 -0.00007 0.00001 -0.00006 -0.00280 D29 -0.01341 0.00000 0.00010 -0.00002 0.00008 -0.01333 D30 3.13404 0.00000 0.00007 0.00006 0.00013 3.13417 D31 3.12592 0.00000 0.00013 -0.00004 0.00008 3.12600 D32 -0.00982 0.00000 0.00009 0.00004 0.00013 -0.00969 D33 0.01104 0.00000 -0.00010 0.00000 -0.00010 0.01095 D34 -3.13209 0.00000 -0.00010 0.00003 -0.00007 -3.13216 D35 -3.13641 0.00000 -0.00007 -0.00008 -0.00014 -3.13655 D36 0.00364 0.00000 -0.00007 -0.00005 -0.00012 0.00353 D37 -1.42916 0.00000 -0.00121 -0.00042 -0.00163 -1.43078 D38 0.46995 0.00000 -0.00117 -0.00039 -0.00156 0.46838 D39 -1.10503 -0.00001 0.00037 0.00020 0.00057 -1.10446 D40 3.07540 -0.00001 0.00034 0.00018 0.00052 3.07592 D41 0.41090 0.00001 0.00125 0.00038 0.00163 0.41252 D42 -1.72805 0.00001 0.00123 0.00036 0.00159 -1.72646 D43 2.58836 0.00001 0.00123 0.00036 0.00158 2.58994 D44 2.39312 0.00001 0.00133 0.00042 0.00175 2.39488 D45 0.25417 0.00001 0.00131 0.00041 0.00172 0.25589 D46 -1.71260 0.00001 0.00131 0.00040 0.00171 -1.71089 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004539 0.001800 NO RMS Displacement 0.000787 0.001200 YES Predicted change in Energy=-3.616451D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.264644 0.278555 0.414016 2 6 0 -4.220855 1.311061 0.355202 3 1 0 -1.169790 -0.188078 0.699445 4 6 0 -1.916375 0.601925 0.644137 5 6 0 -3.822388 2.645387 0.507596 6 6 0 -2.478062 2.957987 0.717601 7 6 0 -1.527098 1.933889 0.792119 8 1 0 -4.563783 3.442565 0.464338 9 1 0 -2.170840 3.996238 0.828707 10 1 0 -0.479454 2.177036 0.964762 11 8 0 -6.014471 -0.075079 1.108678 12 16 0 -5.267558 -1.574539 0.987248 13 8 0 -5.939679 -2.374812 -0.039390 14 6 0 -5.670553 0.958938 0.178547 15 1 0 -5.904960 0.628434 -0.851702 16 1 0 -6.359314 1.781322 0.459091 17 6 0 -3.664549 -1.133493 0.196164 18 1 0 -3.738019 -1.342286 -0.894553 19 1 0 -2.907453 -1.848001 0.569486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408498 0.000000 3 H 2.165093 3.416858 0.000000 4 C 1.405473 2.428371 1.088372 0.000000 5 C 2.433460 1.400866 3.886079 2.797725 0.000000 6 C 2.808955 2.425083 3.407290 2.423203 1.396078 7 C 2.429436 2.799132 2.153834 1.395551 2.419822 8 H 3.420709 2.161670 4.975543 3.887201 1.089509 9 H 3.897376 3.411297 4.304336 3.408838 2.157666 10 H 3.415381 3.888387 2.478047 2.156041 3.406400 11 O 2.858175 2.388759 4.863248 4.179537 3.545062 12 S 2.788228 3.133968 4.335529 4.010630 4.486241 13 O 3.794963 4.086039 5.299012 5.051252 5.475811 14 C 2.511328 1.502273 4.673741 3.799749 2.523509 15 H 2.948852 2.181469 5.049217 4.259936 3.202015 16 H 3.440542 2.192019 5.555850 4.600536 2.680476 17 C 1.483666 2.512093 2.714945 2.503692 3.794975 18 H 2.136249 2.972417 3.235557 3.076672 4.227845 19 H 2.161943 3.427917 2.406597 2.643851 4.586008 6 7 8 9 10 6 C 0.000000 7 C 1.399521 0.000000 8 H 2.156198 3.406611 0.000000 9 H 1.088437 2.160793 2.483042 0.000000 10 H 2.159955 1.089258 4.305082 2.487728 0.000000 11 O 4.675320 4.926731 3.859208 5.606025 5.977386 12 S 5.328957 5.132074 5.093138 6.375606 6.082825 13 O 6.402700 6.223117 5.999058 7.453054 7.179254 14 C 3.805099 4.300607 2.734048 4.679305 5.389750 15 H 4.430933 4.855104 3.383792 5.301843 5.927379 16 H 4.063925 4.846081 2.446157 4.752451 5.914816 17 C 4.291836 3.785854 4.671278 5.380095 4.657808 18 H 4.762234 4.297250 5.042148 5.824561 5.144018 19 H 4.827404 4.032076 5.544778 5.896179 4.717239 11 12 13 14 15 11 O 0.000000 12 S 1.679584 0.000000 13 O 2.571463 1.464981 0.000000 14 C 1.432695 2.689778 3.351688 0.000000 15 H 2.085668 2.939575 3.111356 1.107065 0.000000 16 H 1.996774 3.568289 4.206902 1.108789 1.803820 17 C 2.734054 1.841188 2.602417 2.898729 3.036749 18 H 3.286484 2.436104 2.577735 3.190903 2.929369 19 H 3.617671 2.412344 3.137300 3.958088 4.139753 16 17 18 19 16 H 0.000000 17 C 3.978321 0.000000 18 H 4.296564 1.112948 0.000000 19 H 5.009942 1.105932 1.757554 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 -0.605372 -0.665249 0.162365 2 6 0 -0.779127 0.731182 0.222831 3 1 0 -1.602244 -2.569537 -0.097567 4 6 0 -1.725336 -1.489617 -0.041232 5 6 0 -2.060052 1.284504 0.098362 6 6 0 -3.168784 0.456257 -0.085361 7 6 0 -2.998442 -0.930772 -0.161473 8 1 0 -2.192245 2.365048 0.142847 9 1 0 -4.163495 0.888980 -0.174785 10 1 0 -3.862332 -1.576545 -0.313639 11 8 0 1.418502 1.210996 -0.581145 12 16 0 2.088316 -0.325395 -0.472271 13 8 0 3.156256 -0.324173 0.530560 14 6 0 0.426884 1.614602 0.370911 15 1 0 0.853820 1.583049 1.391854 16 1 0 0.234247 2.670548 0.092915 17 6 0 0.737434 -1.267374 0.350994 18 1 0 0.969059 -1.343706 1.436893 19 1 0 0.788823 -2.307281 -0.021885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253425 0.6885422 0.5672838 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 341.0991453989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000013 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789676306687E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004102 -0.000022992 -0.000006860 2 6 -0.000000745 0.000016532 0.000002046 3 1 -0.000000119 0.000001146 -0.000003051 4 6 0.000001165 0.000001457 0.000004485 5 6 -0.000008255 -0.000001946 0.000006279 6 6 0.000004520 -0.000001231 -0.000000710 7 6 -0.000001761 0.000001826 0.000000004 8 1 0.000002799 -0.000002567 -0.000002174 9 1 0.000000351 -0.000000981 0.000001912 10 1 0.000000266 0.000001046 0.000000259 11 8 0.000077638 -0.000149890 -0.000019767 12 16 -0.000127089 0.000130256 0.000047732 13 8 0.000004430 -0.000002586 0.000000969 14 6 -0.000009693 0.000018617 -0.000008242 15 1 -0.000004047 -0.000007134 0.000007371 16 1 0.000003922 -0.000000266 -0.000006874 17 6 0.000044930 0.000024869 -0.000003994 18 1 0.000001204 0.000003302 -0.000006222 19 1 0.000006382 -0.000009459 -0.000013161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149890 RMS 0.000034813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149890 RMS 0.000016868 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -8.70D-08 DEPred=-3.62D-08 R= 2.41D+00 Trust test= 2.41D+00 RLast= 5.48D-03 DXMaxT set to 2.52D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00136 0.00683 0.01217 0.01799 0.01965 Eigenvalues --- 0.02012 0.02123 0.02161 0.02194 0.02225 Eigenvalues --- 0.02396 0.04174 0.05310 0.05475 0.07159 Eigenvalues --- 0.07220 0.09292 0.10849 0.11641 0.12266 Eigenvalues --- 0.14115 0.15868 0.16000 0.16012 0.16036 Eigenvalues --- 0.19161 0.20552 0.22003 0.22721 0.23211 Eigenvalues --- 0.24409 0.25131 0.33273 0.33657 0.33687 Eigenvalues --- 0.33717 0.34016 0.34630 0.36495 0.37510 Eigenvalues --- 0.37755 0.39439 0.40463 0.40795 0.43069 Eigenvalues --- 0.45197 0.46641 0.48548 0.50201 0.62791 Eigenvalues --- 0.89378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.44738948D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.13870 -2.70914 -0.14831 1.40791 -0.68916 Iteration 1 RMS(Cart)= 0.00099264 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66168 0.00001 0.00003 0.00000 0.00003 2.66170 R2 2.65596 0.00000 -0.00001 0.00002 0.00001 2.65597 R3 2.80372 -0.00001 -0.00010 0.00001 -0.00009 2.80363 R4 2.64725 0.00000 0.00001 -0.00005 -0.00004 2.64722 R5 2.83888 0.00000 0.00005 -0.00002 0.00002 2.83891 R6 2.05672 0.00000 -0.00001 0.00001 -0.00001 2.05672 R7 2.63721 0.00000 -0.00002 0.00001 -0.00001 2.63720 R8 2.63821 0.00000 0.00001 0.00000 0.00000 2.63821 R9 2.05887 0.00000 -0.00002 0.00000 -0.00002 2.05885 R10 2.64471 0.00000 0.00002 -0.00001 0.00001 2.64472 R11 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R12 2.05840 0.00000 0.00001 0.00000 0.00001 2.05841 R13 3.17395 -0.00015 -0.00014 -0.00007 -0.00021 3.17374 R14 2.70740 0.00001 0.00006 -0.00001 0.00005 2.70745 R15 2.76841 0.00000 -0.00006 0.00001 -0.00005 2.76836 R16 3.47934 0.00006 0.00019 0.00005 0.00024 3.47958 R17 2.09205 0.00000 0.00001 -0.00001 0.00000 2.09205 R18 2.09531 0.00000 -0.00006 0.00000 -0.00006 2.09525 R19 2.10317 0.00001 0.00004 -0.00003 0.00002 2.10318 R20 2.08991 0.00001 0.00005 -0.00003 0.00002 2.08993 A1 2.08223 0.00000 -0.00002 0.00001 -0.00001 2.08223 A2 2.10430 -0.00001 -0.00012 -0.00007 -0.00018 2.10412 A3 2.09622 0.00001 0.00014 0.00005 0.00019 2.09642 A4 2.09507 0.00000 0.00005 -0.00001 0.00005 2.09512 A5 2.08084 -0.00001 -0.00016 -0.00002 -0.00017 2.08067 A6 2.10661 0.00000 0.00011 0.00002 0.00013 2.10674 A7 2.09366 0.00000 -0.00003 0.00002 -0.00001 2.09365 A8 2.09965 0.00000 -0.00001 -0.00002 -0.00003 2.09962 A9 2.08984 0.00000 0.00005 -0.00001 0.00004 2.08988 A10 2.09849 0.00000 -0.00006 0.00001 -0.00005 2.09844 A11 2.09330 0.00000 0.00002 -0.00001 0.00001 2.09331 A12 2.09139 0.00000 0.00004 0.00000 0.00004 2.09143 A13 2.09262 0.00000 0.00001 0.00001 0.00002 2.09264 A14 2.09525 0.00000 0.00004 -0.00002 0.00002 2.09527 A15 2.09530 0.00000 -0.00005 0.00001 -0.00004 2.09526 A16 2.09812 0.00000 0.00003 -0.00001 0.00002 2.09814 A17 2.09225 0.00000 0.00003 -0.00001 0.00002 2.09227 A18 2.09281 0.00000 -0.00006 0.00002 -0.00004 2.09277 A19 2.08362 0.00002 0.00026 -0.00001 0.00025 2.08387 A20 1.91169 0.00000 0.00010 0.00007 0.00016 1.91185 A21 1.77663 0.00001 -0.00007 -0.00001 -0.00008 1.77655 A22 1.80205 0.00000 0.00004 -0.00005 -0.00001 1.80204 A23 1.90125 0.00000 0.00000 -0.00005 -0.00005 1.90120 A24 1.96463 0.00001 -0.00007 0.00003 -0.00004 1.96460 A25 1.97778 0.00000 0.00009 -0.00001 0.00008 1.97786 A26 1.79458 0.00001 -0.00002 0.00004 0.00002 1.79461 A27 1.90219 0.00000 0.00010 -0.00002 0.00008 1.90227 A28 1.98184 -0.00001 -0.00022 -0.00008 -0.00030 1.98154 A29 1.91797 0.00000 0.00008 0.00004 0.00013 1.91810 A30 1.96145 0.00000 0.00012 0.00005 0.00016 1.96162 A31 1.89512 0.00000 0.00009 -0.00003 0.00007 1.89518 A32 1.87153 0.00001 0.00004 0.00003 0.00006 1.87159 A33 1.82844 -0.00001 -0.00010 -0.00001 -0.00010 1.82834 A34 3.86589 0.00001 -0.00007 -0.00002 -0.00009 3.86580 A35 2.12865 -0.00001 -0.00017 -0.00001 -0.00018 2.12847 D1 0.01471 0.00000 -0.00030 0.00000 -0.00030 0.01440 D2 -3.08809 0.00000 -0.00044 0.00005 -0.00039 -3.08848 D3 -3.09547 0.00000 -0.00045 -0.00003 -0.00048 -3.09595 D4 0.08492 0.00000 -0.00059 0.00003 -0.00056 0.08436 D5 3.13318 0.00000 0.00031 0.00000 0.00031 3.13349 D6 -0.01712 0.00000 0.00031 -0.00005 0.00026 -0.01686 D7 -0.03968 0.00000 0.00046 0.00002 0.00048 -0.03920 D8 3.09321 0.00000 0.00046 -0.00003 0.00043 3.09364 D9 -0.70583 0.00000 -0.00072 -0.00024 -0.00096 -0.70679 D10 1.42048 0.00000 -0.00070 -0.00030 -0.00099 1.41949 D11 -2.83401 0.00000 -0.00069 -0.00025 -0.00094 -2.83495 D12 2.46743 0.00000 -0.00088 -0.00026 -0.00114 2.46629 D13 -1.68944 0.00000 -0.00085 -0.00032 -0.00117 -1.69061 D14 0.33925 0.00000 -0.00085 -0.00027 -0.00111 0.33813 D15 0.00044 0.00000 0.00006 0.00006 0.00012 0.00056 D16 -3.13889 0.00000 0.00007 -0.00003 0.00004 -3.13885 D17 3.10265 0.00000 0.00019 0.00000 0.00019 3.10285 D18 -0.03667 0.00000 0.00020 -0.00008 0.00012 -0.03656 D19 0.83898 0.00000 0.00072 0.00014 0.00086 0.83983 D20 -1.28967 0.00000 0.00089 0.00015 0.00104 -1.28863 D21 2.82495 0.00000 0.00074 0.00016 0.00090 2.82585 D22 -2.26356 0.00000 0.00058 0.00019 0.00078 -2.26278 D23 1.89098 0.00000 0.00076 0.00020 0.00096 1.89194 D24 -0.27758 0.00000 0.00060 0.00021 0.00082 -0.27677 D25 0.00437 0.00000 -0.00009 0.00005 -0.00003 0.00434 D26 -3.13571 0.00000 -0.00016 0.00012 -0.00004 -3.13575 D27 3.13728 0.00000 -0.00008 0.00000 -0.00008 3.13720 D28 -0.00280 0.00000 -0.00016 0.00007 -0.00009 -0.00289 D29 -0.01333 0.00000 0.00017 -0.00005 0.00012 -0.01321 D30 3.13417 0.00000 0.00029 -0.00016 0.00013 3.13430 D31 3.12600 0.00000 0.00016 0.00003 0.00020 3.12620 D32 -0.00969 0.00000 0.00028 -0.00007 0.00021 -0.00948 D33 0.01095 0.00000 -0.00016 0.00000 -0.00016 0.01079 D34 -3.13216 0.00000 -0.00008 -0.00007 -0.00015 -3.13231 D35 -3.13655 0.00000 -0.00027 0.00010 -0.00017 -3.13672 D36 0.00353 0.00000 -0.00020 0.00003 -0.00016 0.00337 D37 -1.43078 0.00000 -0.00172 -0.00010 -0.00182 -1.43260 D38 0.46838 0.00000 -0.00167 -0.00014 -0.00181 0.46657 D39 -1.10446 -0.00001 0.00064 -0.00006 0.00059 -1.10388 D40 3.07592 -0.00001 0.00055 -0.00005 0.00051 3.07643 D41 0.41252 0.00001 0.00170 0.00027 0.00197 0.41450 D42 -1.72646 0.00001 0.00167 0.00029 0.00196 -1.72450 D43 2.58994 0.00001 0.00172 0.00030 0.00202 2.59196 D44 2.39488 0.00000 0.00179 0.00032 0.00212 2.39699 D45 0.25589 0.00001 0.00177 0.00034 0.00211 0.25800 D46 -1.71089 0.00001 0.00182 0.00035 0.00217 -1.70872 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005723 0.001800 NO RMS Displacement 0.000993 0.001200 YES Predicted change in Energy=-7.308909D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.264577 0.278661 0.413633 2 6 0 -4.220759 1.311223 0.354966 3 1 0 -1.169709 -0.188070 0.698760 4 6 0 -1.916302 0.601950 0.643855 5 6 0 -3.822365 2.645482 0.507959 6 6 0 -2.478064 2.957979 0.718289 7 6 0 -1.527078 1.933863 0.792385 8 1 0 -4.563756 3.442656 0.464845 9 1 0 -2.170845 3.996167 0.829991 10 1 0 -0.479447 2.177001 0.965142 11 8 0 -6.014650 -0.074718 1.108111 12 16 0 -5.267199 -1.573934 0.988546 13 8 0 -5.939450 -2.376267 -0.036361 14 6 0 -5.670359 0.958952 0.177693 15 1 0 -5.904133 0.627840 -0.852506 16 1 0 -6.359356 1.781356 0.457471 17 6 0 -3.664811 -1.133235 0.195713 18 1 0 -3.739491 -1.341775 -0.894978 19 1 0 -2.907494 -1.848079 0.567979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408513 0.000000 3 H 2.165088 3.416866 0.000000 4 C 1.405476 2.428383 1.088369 0.000000 5 C 2.433488 1.400846 3.886129 2.797778 0.000000 6 C 2.808944 2.425035 3.407315 2.423219 1.396080 7 C 2.429414 2.799095 2.153852 1.395547 2.419843 8 H 3.420724 2.161649 4.975584 3.887244 1.089498 9 H 3.897366 3.411264 4.304338 3.408834 2.157678 10 H 3.415379 3.888354 2.478101 2.156054 3.406405 11 O 2.858335 2.388746 4.863525 4.179697 3.544825 12 S 2.788033 3.133783 4.335207 4.010211 4.485753 13 O 3.795534 4.087129 5.298966 5.051553 5.476887 14 C 2.511224 1.502286 4.673651 3.799697 2.523597 15 H 2.948269 2.181457 5.048456 4.259409 3.202421 16 H 3.440592 2.192061 5.556015 4.600703 2.680594 17 C 1.483619 2.511935 2.715129 2.503793 3.794868 18 H 2.136309 2.971932 3.236482 3.077351 4.227685 19 H 2.162025 3.428006 2.406789 2.644023 4.586140 6 7 8 9 10 6 C 0.000000 7 C 1.399528 0.000000 8 H 2.156214 3.406634 0.000000 9 H 1.088437 2.160775 2.483089 0.000000 10 H 2.159938 1.089262 4.305085 2.487661 0.000000 11 O 4.675110 4.926701 3.858861 5.605738 5.977387 12 S 5.328279 5.131435 5.092669 6.374840 6.082157 13 O 6.403505 6.223590 6.000301 7.453916 7.179617 14 C 3.805141 4.300590 2.734193 4.679398 5.389739 15 H 4.431128 4.854892 3.384555 5.302251 5.927138 16 H 4.064099 4.846271 2.446253 4.752661 5.915032 17 C 4.291793 3.785897 4.671115 5.380057 4.657921 18 H 4.762532 4.297880 5.041757 5.824929 5.144873 19 H 4.827546 4.032244 5.544882 5.896314 4.717459 11 12 13 14 15 11 O 0.000000 12 S 1.679472 0.000000 13 O 2.571497 1.464955 0.000000 14 C 1.432720 2.689894 3.352896 0.000000 15 H 2.085622 2.939892 3.113198 1.107066 0.000000 16 H 1.996789 3.568308 4.207852 1.108757 1.803847 17 C 2.733985 1.841317 2.602493 2.898240 3.035575 18 H 3.285445 2.436279 2.578220 3.189392 2.926921 19 H 3.618145 2.412518 3.136394 3.957925 4.138575 16 17 18 19 16 H 0.000000 17 C 3.977931 0.000000 18 H 4.294970 1.112957 0.000000 19 H 5.010027 1.105944 1.757500 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 -0.605371 -0.665232 0.163071 2 6 0 -0.779312 0.731206 0.223191 3 1 0 -1.601973 -2.569700 -0.096537 4 6 0 -1.725175 -1.489766 -0.040757 5 6 0 -2.060168 1.284427 0.097797 6 6 0 -3.168713 0.456026 -0.086378 7 6 0 -2.998240 -0.931027 -0.161872 8 1 0 -2.192456 2.364961 0.141985 9 1 0 -4.163402 0.888623 -0.176651 10 1 0 -3.862038 -1.576880 -0.314250 11 8 0 1.418475 1.211433 -0.580066 12 16 0 2.087811 -0.325153 -0.472729 13 8 0 3.157170 -0.324959 0.528553 14 6 0 0.426666 1.614567 0.372029 15 1 0 0.853455 1.582291 1.393012 16 1 0 0.234158 2.670660 0.094632 17 6 0 0.737539 -1.266883 0.352107 18 1 0 0.969534 -1.341981 1.438023 19 1 0 0.789221 -2.307214 -0.019584 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253797 0.6885452 0.5672787 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 341.0977668029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 -0.000018 -0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677386473E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015004 -0.000002368 0.000002580 2 6 -0.000014105 -0.000000579 -0.000006718 3 1 0.000000362 0.000001108 0.000002400 4 6 -0.000011429 -0.000008389 0.000000608 5 6 -0.000002478 -0.000000353 -0.000000161 6 6 0.000009443 -0.000001456 0.000003019 7 6 -0.000001478 0.000009726 0.000000279 8 1 0.000000317 0.000001934 0.000001076 9 1 -0.000001580 0.000000631 -0.000001490 10 1 -0.000000110 -0.000002060 0.000000405 11 8 0.000057302 -0.000105526 -0.000009877 12 16 -0.000075472 0.000101331 0.000031117 13 8 0.000002393 -0.000001586 -0.000005992 14 6 0.000003906 -0.000001246 -0.000005701 15 1 -0.000006083 0.000001399 0.000007209 16 1 -0.000001330 0.000006377 -0.000004175 17 6 0.000030569 -0.000005918 -0.000010045 18 1 -0.000002555 0.000004813 0.000007457 19 1 -0.000002674 0.000002162 -0.000011991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105526 RMS 0.000024392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107731 RMS 0.000011816 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.08D-07 DEPred=-7.31D-09 R= 1.48D+01 Trust test= 1.48D+01 RLast= 6.81D-03 DXMaxT set to 2.52D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00116 0.00677 0.01308 0.01807 0.01934 Eigenvalues --- 0.02014 0.02122 0.02161 0.02194 0.02209 Eigenvalues --- 0.02402 0.04187 0.05272 0.05365 0.07143 Eigenvalues --- 0.07283 0.09311 0.11073 0.11572 0.12324 Eigenvalues --- 0.14022 0.15840 0.16000 0.16010 0.16030 Eigenvalues --- 0.19281 0.20905 0.21675 0.22009 0.22745 Eigenvalues --- 0.24431 0.25230 0.32742 0.33350 0.33656 Eigenvalues --- 0.33689 0.33753 0.34110 0.35725 0.37341 Eigenvalues --- 0.37518 0.39524 0.40146 0.40652 0.42553 Eigenvalues --- 0.44395 0.46680 0.47539 0.48612 0.58326 Eigenvalues --- 0.62953 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.18599726D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.06887 -1.53348 0.02711 0.80926 -0.37176 Iteration 1 RMS(Cart)= 0.00059553 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66170 0.00000 0.00004 0.00000 0.00004 2.66175 R2 2.65597 -0.00001 -0.00001 -0.00004 -0.00004 2.65592 R3 2.80363 -0.00001 -0.00005 0.00000 -0.00005 2.80358 R4 2.64722 0.00000 -0.00003 0.00002 -0.00001 2.64721 R5 2.83891 0.00000 -0.00002 0.00001 -0.00001 2.83890 R6 2.05672 0.00000 0.00000 0.00000 0.00000 2.05671 R7 2.63720 0.00001 0.00000 0.00002 0.00002 2.63722 R8 2.63821 0.00001 0.00001 0.00001 0.00002 2.63823 R9 2.05885 0.00000 -0.00001 0.00001 0.00000 2.05885 R10 2.64472 0.00000 -0.00002 0.00001 -0.00001 2.64471 R11 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R12 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R13 3.17374 -0.00011 -0.00032 -0.00006 -0.00038 3.17336 R14 2.70745 0.00001 0.00007 0.00000 0.00007 2.70752 R15 2.76836 0.00000 0.00000 0.00000 -0.00001 2.76836 R16 3.47958 0.00003 0.00015 0.00002 0.00016 3.47975 R17 2.09205 -0.00001 -0.00005 0.00002 -0.00003 2.09202 R18 2.09525 0.00000 -0.00002 0.00001 -0.00001 2.09523 R19 2.10318 -0.00001 -0.00004 0.00002 -0.00003 2.10316 R20 2.08993 -0.00001 0.00002 -0.00004 -0.00002 2.08991 A1 2.08223 0.00000 -0.00001 0.00002 0.00001 2.08224 A2 2.10412 -0.00001 -0.00009 -0.00004 -0.00013 2.10398 A3 2.09642 0.00001 0.00010 0.00003 0.00013 2.09655 A4 2.09512 0.00000 0.00001 0.00000 0.00000 2.09512 A5 2.08067 0.00000 -0.00009 -0.00001 -0.00009 2.08058 A6 2.10674 0.00000 0.00008 0.00001 0.00008 2.10682 A7 2.09365 0.00000 0.00001 0.00000 0.00001 2.09365 A8 2.09962 0.00000 -0.00001 0.00000 -0.00001 2.09961 A9 2.08988 0.00000 0.00000 0.00001 0.00000 2.08989 A10 2.09844 0.00000 -0.00001 -0.00001 -0.00002 2.09842 A11 2.09331 0.00000 0.00000 0.00002 0.00002 2.09333 A12 2.09143 0.00000 0.00001 -0.00001 0.00000 2.09143 A13 2.09264 0.00000 0.00001 -0.00001 0.00001 2.09265 A14 2.09527 0.00000 0.00000 -0.00001 -0.00001 2.09526 A15 2.09526 0.00000 -0.00001 0.00001 0.00000 2.09526 A16 2.09814 0.00000 0.00001 0.00000 0.00001 2.09815 A17 2.09227 0.00000 0.00000 -0.00001 -0.00001 2.09226 A18 2.09277 0.00000 -0.00001 0.00001 0.00000 2.09277 A19 2.08387 0.00001 0.00018 0.00002 0.00020 2.08407 A20 1.91185 0.00000 0.00007 0.00003 0.00010 1.91195 A21 1.77655 0.00001 -0.00003 -0.00001 -0.00004 1.77651 A22 1.80204 -0.00001 -0.00003 -0.00004 -0.00007 1.80196 A23 1.90120 0.00000 -0.00011 0.00002 -0.00009 1.90111 A24 1.96460 0.00001 0.00013 -0.00004 0.00010 1.96470 A25 1.97786 0.00000 0.00005 -0.00002 0.00003 1.97789 A26 1.79461 0.00001 0.00007 0.00000 0.00007 1.79468 A27 1.90227 0.00000 -0.00005 0.00002 -0.00003 1.90224 A28 1.98154 -0.00001 -0.00023 -0.00002 -0.00025 1.98128 A29 1.91810 0.00000 0.00004 0.00002 0.00007 1.91817 A30 1.96162 0.00000 0.00012 0.00003 0.00014 1.96176 A31 1.89518 0.00000 0.00011 -0.00008 0.00003 1.89521 A32 1.87159 0.00001 0.00010 0.00003 0.00013 1.87172 A33 1.82834 0.00000 -0.00013 0.00002 -0.00011 1.82823 A34 3.86580 0.00000 0.00003 -0.00002 0.00001 3.86581 A35 2.12847 0.00000 -0.00013 0.00002 -0.00011 2.12836 D1 0.01440 0.00000 -0.00017 0.00008 -0.00008 0.01432 D2 -3.08848 0.00000 -0.00010 0.00013 0.00002 -3.08845 D3 -3.09595 0.00000 -0.00029 0.00008 -0.00021 -3.09616 D4 0.08436 0.00000 -0.00023 0.00013 -0.00010 0.08425 D5 3.13349 0.00000 0.00014 -0.00010 0.00004 3.13353 D6 -0.01686 0.00000 0.00012 -0.00005 0.00007 -0.01679 D7 -0.03920 0.00000 0.00027 -0.00010 0.00016 -0.03904 D8 3.09364 0.00000 0.00025 -0.00005 0.00019 3.09383 D9 -0.70679 0.00000 -0.00057 -0.00017 -0.00074 -0.70753 D10 1.41949 0.00000 -0.00056 -0.00027 -0.00083 1.41867 D11 -2.83495 0.00000 -0.00062 -0.00021 -0.00083 -2.83578 D12 2.46629 0.00000 -0.00070 -0.00017 -0.00087 2.46542 D13 -1.69061 0.00000 -0.00069 -0.00027 -0.00095 -1.69156 D14 0.33813 0.00000 -0.00075 -0.00021 -0.00096 0.33718 D15 0.00056 0.00000 0.00009 -0.00006 0.00003 0.00059 D16 -3.13885 0.00000 0.00002 0.00004 0.00006 -3.13879 D17 3.10285 0.00000 0.00003 -0.00011 -0.00008 3.10277 D18 -0.03656 0.00000 -0.00005 0.00000 -0.00005 -0.03661 D19 0.83983 -0.00001 0.00042 -0.00006 0.00035 0.84019 D20 -1.28863 0.00000 0.00055 -0.00009 0.00046 -1.28817 D21 2.82585 0.00000 0.00047 -0.00007 0.00040 2.82625 D22 -2.26278 0.00000 0.00048 -0.00002 0.00046 -2.26232 D23 1.89194 0.00000 0.00061 -0.00004 0.00057 1.89251 D24 -0.27677 0.00000 0.00053 -0.00002 0.00051 -0.27626 D25 0.00434 0.00000 -0.00001 0.00000 -0.00001 0.00433 D26 -3.13575 0.00000 0.00000 -0.00004 -0.00004 -3.13579 D27 3.13720 0.00000 -0.00003 0.00005 0.00002 3.13722 D28 -0.00289 0.00000 -0.00002 0.00001 -0.00001 -0.00290 D29 -0.01321 0.00000 0.00002 0.00001 0.00003 -0.01318 D30 3.13430 0.00000 0.00003 0.00004 0.00006 3.13436 D31 3.12620 0.00000 0.00010 -0.00009 0.00000 3.12620 D32 -0.00948 0.00000 0.00010 -0.00007 0.00004 -0.00944 D33 0.01079 0.00000 -0.00006 0.00002 -0.00005 0.01074 D34 -3.13231 0.00000 -0.00007 0.00006 -0.00001 -3.13232 D35 -3.13672 0.00000 -0.00007 -0.00001 -0.00008 -3.13680 D36 0.00337 0.00000 -0.00008 0.00004 -0.00004 0.00332 D37 -1.43260 0.00001 -0.00086 -0.00005 -0.00090 -1.43351 D38 0.46657 0.00000 -0.00088 -0.00009 -0.00097 0.46560 D39 -1.10388 -0.00001 0.00024 0.00005 0.00028 -1.10359 D40 3.07643 0.00000 0.00020 0.00006 0.00026 3.07669 D41 0.41450 0.00000 0.00104 0.00014 0.00119 0.41568 D42 -1.72450 0.00001 0.00106 0.00018 0.00125 -1.72325 D43 2.59196 0.00001 0.00111 0.00019 0.00130 2.59326 D44 2.39699 0.00000 0.00110 0.00016 0.00125 2.39825 D45 0.25800 0.00000 0.00112 0.00020 0.00132 0.25932 D46 -1.70872 0.00000 0.00117 0.00020 0.00137 -1.70736 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003425 0.001800 NO RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-1.880458D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.264515 0.278713 0.413363 2 6 0 -4.220699 1.311305 0.354706 3 1 0 -1.169702 -0.188079 0.698658 4 6 0 -1.916286 0.601949 0.643797 5 6 0 -3.822337 2.645531 0.508021 6 6 0 -2.478055 2.957974 0.718625 7 6 0 -1.527085 1.933844 0.792633 8 1 0 -4.563712 3.442722 0.464972 9 1 0 -2.170860 3.996136 0.830638 10 1 0 -0.479478 2.176942 0.965592 11 8 0 -6.014565 -0.074558 1.107893 12 16 0 -5.266914 -1.573528 0.989356 13 8 0 -5.939301 -2.377019 -0.034549 14 6 0 -5.670245 0.958932 0.177230 15 1 0 -5.903880 0.627451 -0.852867 16 1 0 -6.359350 1.781367 0.456622 17 6 0 -3.664938 -1.133085 0.195347 18 1 0 -3.740475 -1.341377 -0.895318 19 1 0 -2.907448 -1.848169 0.566773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408536 0.000000 3 H 2.165071 3.416876 0.000000 4 C 1.405455 2.428390 1.088367 0.000000 5 C 2.433507 1.400842 3.886151 2.797802 0.000000 6 C 2.808940 2.425029 3.407321 2.423229 1.396091 7 C 2.429396 2.799087 2.153860 1.395555 2.419852 8 H 3.420750 2.161656 4.975604 3.887266 1.089496 9 H 3.897362 3.411256 4.304346 3.408845 2.157682 10 H 3.415357 3.888347 2.478102 2.156055 3.406414 11 O 2.858312 2.388695 4.863441 4.179586 3.544657 12 S 2.787861 3.133626 4.334873 4.009840 4.485415 13 O 3.795790 4.087646 5.298880 5.051639 5.477402 14 C 2.511173 1.502281 4.673587 3.799649 2.523649 15 H 2.948084 2.181510 5.048243 4.259291 3.202730 16 H 3.440617 2.192071 5.556055 4.600748 2.680645 17 C 1.483592 2.511834 2.715247 2.503844 3.794797 18 H 2.136323 2.971514 3.237242 3.077833 4.227469 19 H 2.162096 3.428101 2.406876 2.644127 4.586264 6 7 8 9 10 6 C 0.000000 7 C 1.399522 0.000000 8 H 2.156220 3.406637 0.000000 9 H 1.088437 2.160772 2.483087 0.000000 10 H 2.159934 1.089263 4.305089 2.487660 0.000000 11 O 4.674899 4.926514 3.858702 5.605487 5.977181 12 S 5.327809 5.130953 5.092371 6.374316 6.081623 13 O 6.403878 6.223779 6.000930 7.454315 7.179730 14 C 3.805175 4.300575 2.734305 4.679450 5.389724 15 H 4.431388 4.854962 3.385040 5.302609 5.927213 16 H 4.064173 4.846332 2.446321 4.752740 5.915102 17 C 4.291769 3.785924 4.671028 5.380035 4.657974 18 H 4.762660 4.298295 5.041400 5.825089 5.145450 19 H 4.827675 4.032373 5.545007 5.896447 4.717585 11 12 13 14 15 11 O 0.000000 12 S 1.679269 0.000000 13 O 2.571413 1.464952 0.000000 14 C 1.432756 2.689903 3.353477 0.000000 15 H 2.085580 2.940038 3.114120 1.107051 0.000000 16 H 1.996869 3.568269 4.208309 1.108750 1.803811 17 C 2.733855 1.841403 2.602489 2.897951 3.034980 18 H 3.284687 2.436372 2.578433 3.188384 2.925475 19 H 3.618381 2.412692 3.135826 3.957853 4.137955 16 17 18 19 16 H 0.000000 17 C 3.977707 0.000000 18 H 4.293923 1.112943 0.000000 19 H 5.010119 1.105935 1.757408 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 -0.605349 -0.665225 0.163554 2 6 0 -0.779389 0.731231 0.223499 3 1 0 -1.601744 -2.569768 -0.096152 4 6 0 -1.725021 -1.489836 -0.040544 5 6 0 -2.060219 1.284378 0.097563 6 6 0 -3.168651 0.455881 -0.086942 7 6 0 -2.998075 -0.931168 -0.162183 8 1 0 -2.192591 2.364908 0.141557 9 1 0 -4.163322 0.888419 -0.177697 10 1 0 -3.861780 -1.577088 -0.314806 11 8 0 1.418398 1.211516 -0.579571 12 16 0 2.087458 -0.325022 -0.473012 13 8 0 3.157643 -0.325314 0.527383 14 6 0 0.426574 1.614561 0.372601 15 1 0 0.853425 1.582068 1.393534 16 1 0 0.234102 2.670719 0.095454 17 6 0 0.737616 -1.266582 0.352916 18 1 0 0.969839 -1.340739 1.438834 19 1 0 0.789489 -2.307233 -0.017823 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254330 0.6885662 0.5672972 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 341.0991641171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000013 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677904510E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005725 0.000007609 0.000005202 2 6 -0.000009230 0.000000540 -0.000007274 3 1 0.000001603 0.000000164 0.000002564 4 6 -0.000004171 -0.000005915 0.000002247 5 6 -0.000000810 -0.000005922 -0.000000933 6 6 0.000004866 -0.000002731 0.000002899 7 6 -0.000000784 0.000008903 0.000000887 8 1 -0.000000352 0.000001392 0.000000216 9 1 -0.000001236 0.000000561 -0.000003268 10 1 0.000000052 -0.000001865 -0.000000351 11 8 0.000021794 -0.000031748 0.000001364 12 16 -0.000027295 0.000037858 0.000009815 13 8 0.000001423 -0.000003246 -0.000005480 14 6 0.000004991 -0.000006726 -0.000001519 15 1 -0.000001224 0.000003258 0.000000232 16 1 -0.000002321 0.000002865 0.000001814 17 6 0.000020697 -0.000014780 -0.000009113 18 1 -0.000006814 0.000003270 0.000005299 19 1 -0.000006915 0.000006512 -0.000004598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037858 RMS 0.000009668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036805 RMS 0.000004528 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -5.18D-08 DEPred=-1.88D-08 R= 2.75D+00 Trust test= 2.75D+00 RLast= 4.26D-03 DXMaxT set to 2.52D+00 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00112 0.00680 0.01612 0.01819 0.01977 Eigenvalues --- 0.02016 0.02122 0.02162 0.02195 0.02265 Eigenvalues --- 0.02389 0.04155 0.05151 0.05361 0.06926 Eigenvalues --- 0.07224 0.09133 0.10961 0.11306 0.12323 Eigenvalues --- 0.13091 0.15956 0.15999 0.16014 0.16042 Eigenvalues --- 0.17142 0.19157 0.21986 0.22147 0.22736 Eigenvalues --- 0.24402 0.25275 0.27152 0.33354 0.33659 Eigenvalues --- 0.33687 0.33739 0.34145 0.35329 0.37008 Eigenvalues --- 0.37534 0.38488 0.39560 0.40748 0.41006 Eigenvalues --- 0.43530 0.45482 0.46708 0.48542 0.51879 Eigenvalues --- 0.63143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.74941373D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.73851 -0.97105 -0.19965 0.68043 -0.24824 Iteration 1 RMS(Cart)= 0.00018026 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66175 0.00000 0.00002 0.00000 0.00002 2.66177 R2 2.65592 0.00000 -0.00003 0.00001 -0.00002 2.65591 R3 2.80358 0.00000 0.00000 0.00000 0.00001 2.80359 R4 2.64721 0.00000 0.00000 -0.00002 -0.00002 2.64719 R5 2.83890 -0.00001 -0.00002 0.00000 -0.00002 2.83888 R6 2.05671 0.00000 0.00000 0.00000 0.00000 2.05672 R7 2.63722 0.00000 0.00002 -0.00001 0.00002 2.63723 R8 2.63823 0.00000 0.00002 0.00000 0.00001 2.63824 R9 2.05885 0.00000 0.00001 0.00000 0.00000 2.05885 R10 2.64471 0.00000 -0.00001 -0.00001 -0.00002 2.64469 R11 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R12 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R13 3.17336 -0.00004 -0.00017 -0.00003 -0.00020 3.17316 R14 2.70752 0.00000 0.00002 0.00001 0.00003 2.70754 R15 2.76836 0.00000 0.00001 0.00001 0.00002 2.76837 R16 3.47975 0.00001 0.00002 0.00004 0.00006 3.47981 R17 2.09202 0.00000 -0.00002 0.00001 -0.00001 2.09201 R18 2.09523 0.00000 0.00002 0.00000 0.00002 2.09525 R19 2.10316 -0.00001 -0.00003 0.00001 -0.00003 2.10313 R20 2.08991 -0.00001 -0.00003 -0.00001 -0.00004 2.08987 A1 2.08224 0.00000 0.00001 0.00000 0.00001 2.08225 A2 2.10398 -0.00001 -0.00005 -0.00001 -0.00006 2.10392 A3 2.09655 0.00000 0.00004 0.00001 0.00005 2.09659 A4 2.09512 0.00000 -0.00002 0.00000 -0.00002 2.09510 A5 2.08058 0.00000 0.00000 0.00000 0.00000 2.08057 A6 2.10682 0.00000 0.00002 0.00000 0.00002 2.10684 A7 2.09365 0.00000 0.00002 0.00001 0.00002 2.09368 A8 2.09961 0.00000 0.00000 -0.00001 -0.00001 2.09961 A9 2.08989 0.00000 -0.00001 0.00000 -0.00001 2.08987 A10 2.09842 0.00000 0.00001 0.00000 0.00001 2.09843 A11 2.09333 0.00000 0.00001 0.00000 0.00001 2.09334 A12 2.09143 0.00000 -0.00002 0.00000 -0.00001 2.09141 A13 2.09265 0.00000 0.00000 0.00001 0.00000 2.09265 A14 2.09526 0.00000 -0.00002 0.00000 -0.00002 2.09524 A15 2.09526 0.00000 0.00002 -0.00001 0.00002 2.09528 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09226 0.00000 -0.00002 0.00000 -0.00002 2.09224 A18 2.09277 0.00000 0.00002 0.00000 0.00002 2.09279 A19 2.08407 0.00000 0.00005 0.00000 0.00005 2.08412 A20 1.91195 0.00000 0.00001 0.00003 0.00004 1.91199 A21 1.77651 0.00001 0.00000 -0.00001 -0.00002 1.77649 A22 1.80196 -0.00001 -0.00005 0.00000 -0.00006 1.80191 A23 1.90111 0.00000 -0.00004 -0.00001 -0.00005 1.90106 A24 1.96470 0.00000 0.00009 -0.00002 0.00007 1.96477 A25 1.97789 0.00000 -0.00002 0.00001 -0.00001 1.97788 A26 1.79468 0.00000 0.00006 -0.00004 0.00002 1.79469 A27 1.90224 0.00000 -0.00006 0.00002 -0.00003 1.90221 A28 1.98128 0.00000 -0.00009 -0.00001 -0.00010 1.98118 A29 1.91817 0.00000 0.00001 0.00001 0.00001 1.91818 A30 1.96176 0.00000 0.00006 0.00001 0.00006 1.96182 A31 1.89521 0.00000 0.00000 -0.00005 -0.00005 1.89516 A32 1.87172 0.00000 0.00008 0.00000 0.00007 1.87179 A33 1.82823 0.00000 -0.00004 0.00004 0.00001 1.82824 A34 3.86581 0.00000 0.00005 -0.00003 0.00002 3.86583 A35 2.12836 0.00000 -0.00001 0.00002 0.00001 2.12837 D1 0.01432 0.00000 0.00007 0.00005 0.00012 0.01444 D2 -3.08845 0.00000 0.00019 0.00005 0.00024 -3.08821 D3 -3.09616 0.00000 0.00005 0.00006 0.00012 -3.09605 D4 0.08425 0.00000 0.00018 0.00006 0.00024 0.08449 D5 3.13353 0.00000 -0.00010 -0.00001 -0.00011 3.13342 D6 -0.01679 0.00000 -0.00007 -0.00006 -0.00013 -0.01692 D7 -0.03904 0.00000 -0.00008 -0.00003 -0.00011 -0.03915 D8 3.09383 0.00000 -0.00006 -0.00007 -0.00013 3.09370 D9 -0.70753 0.00000 -0.00029 -0.00003 -0.00032 -0.70785 D10 1.41867 0.00000 -0.00035 -0.00008 -0.00044 1.41823 D11 -2.83578 0.00000 -0.00036 -0.00002 -0.00038 -2.83616 D12 2.46542 0.00000 -0.00031 -0.00001 -0.00032 2.46510 D13 -1.69156 0.00000 -0.00037 -0.00007 -0.00044 -1.69200 D14 0.33718 0.00000 -0.00038 -0.00001 -0.00039 0.33679 D15 0.00059 0.00000 -0.00002 0.00001 -0.00001 0.00058 D16 -3.13879 0.00000 0.00002 -0.00006 -0.00004 -3.13882 D17 3.10277 0.00000 -0.00014 0.00001 -0.00013 3.10263 D18 -0.03661 0.00000 -0.00010 -0.00006 -0.00016 -0.03677 D19 0.84019 0.00000 -0.00005 -0.00002 -0.00008 0.84011 D20 -1.28817 0.00000 -0.00004 -0.00004 -0.00009 -1.28826 D21 2.82625 0.00000 -0.00002 -0.00007 -0.00009 2.82616 D22 -2.26232 0.00000 0.00007 -0.00002 0.00005 -2.26227 D23 1.89251 0.00000 0.00008 -0.00004 0.00004 1.89255 D24 -0.27626 0.00000 0.00010 -0.00007 0.00003 -0.27623 D25 0.00433 0.00000 0.00002 0.00001 0.00003 0.00437 D26 -3.13579 0.00000 0.00002 0.00004 0.00006 -3.13573 D27 3.13722 0.00000 0.00005 -0.00003 0.00002 3.13724 D28 -0.00290 0.00000 0.00004 0.00000 0.00004 -0.00286 D29 -0.01318 0.00000 -0.00003 -0.00006 -0.00009 -0.01326 D30 3.13436 0.00000 -0.00004 -0.00006 -0.00010 3.13427 D31 3.12620 0.00000 -0.00007 0.00001 -0.00006 3.12614 D32 -0.00944 0.00000 -0.00009 0.00001 -0.00008 -0.00952 D33 0.01074 0.00000 0.00003 0.00005 0.00008 0.01082 D34 -3.13232 0.00000 0.00004 0.00002 0.00005 -3.13227 D35 -3.13680 0.00000 0.00004 0.00005 0.00009 -3.13671 D36 0.00332 0.00000 0.00005 0.00002 0.00006 0.00339 D37 -1.43351 0.00001 -0.00007 0.00008 0.00001 -1.43350 D38 0.46560 0.00000 -0.00013 0.00008 -0.00005 0.46555 D39 -1.10359 0.00000 0.00002 -0.00006 -0.00004 -1.10363 D40 3.07669 0.00000 0.00004 -0.00005 -0.00002 3.07667 D41 0.41568 0.00000 0.00025 -0.00003 0.00022 0.41590 D42 -1.72325 0.00000 0.00031 -0.00001 0.00030 -1.72295 D43 2.59326 0.00000 0.00032 -0.00003 0.00028 2.59354 D44 2.39825 0.00000 0.00024 0.00000 0.00024 2.39849 D45 0.25932 0.00000 0.00030 0.00003 0.00032 0.25964 D46 -1.70736 0.00000 0.00031 0.00000 0.00031 -1.70705 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000953 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-5.131379D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4085 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4055 -DE/DX = 0.0 ! ! R3 R(1,17) 1.4836 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,14) 1.5023 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0884 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3956 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3995 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6793 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4328 -DE/DX = 0.0 ! ! R15 R(12,13) 1.465 -DE/DX = 0.0 ! ! R16 R(12,17) 1.8414 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1071 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1087 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1129 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.3034 -DE/DX = 0.0 ! ! A2 A(2,1,17) 120.5492 -DE/DX = 0.0 ! ! A3 A(4,1,17) 120.1233 -DE/DX = 0.0 ! ! A4 A(1,2,5) 120.0417 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.2082 -DE/DX = 0.0 ! ! A6 A(5,2,14) 120.7121 -DE/DX = 0.0 ! ! A7 A(1,4,3) 119.9576 -DE/DX = 0.0 ! ! A8 A(1,4,7) 120.299 -DE/DX = 0.0 ! ! A9 A(3,4,7) 119.7416 -DE/DX = 0.0 ! ! A10 A(2,5,6) 120.2309 -DE/DX = 0.0 ! ! A11 A(2,5,8) 119.939 -DE/DX = 0.0 ! ! A12 A(6,5,8) 119.83 -DE/DX = 0.0 ! ! A13 A(5,6,7) 119.9 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.0494 -DE/DX = 0.0 ! ! A15 A(7,6,9) 120.0497 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.2152 -DE/DX = 0.0 ! ! A17 A(4,7,10) 119.8778 -DE/DX = 0.0 ! ! A18 A(6,7,10) 119.907 -DE/DX = 0.0 ! ! A19 A(12,11,14) 119.4086 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.5466 -DE/DX = 0.0 ! ! A21 A(11,12,17) 101.7864 -DE/DX = 0.0 ! ! A22 A(13,12,17) 103.2449 -DE/DX = 0.0 ! ! A23 A(2,14,11) 108.9256 -DE/DX = 0.0 ! ! A24 A(2,14,15) 112.5688 -DE/DX = 0.0 ! ! A25 A(2,14,16) 113.3246 -DE/DX = 0.0 ! ! A26 A(11,14,16) 102.8274 -DE/DX = 0.0 ! ! A27 A(15,14,16) 108.9905 -DE/DX = 0.0 ! ! A28 A(1,17,12) 113.5192 -DE/DX = 0.0 ! ! A29 A(1,17,18) 109.9028 -DE/DX = 0.0 ! ! A30 A(1,17,19) 112.4006 -DE/DX = 0.0 ! ! A31 A(12,17,18) 108.5877 -DE/DX = 0.0 ! ! A32 A(12,17,19) 107.2416 -DE/DX = 0.0 ! ! A33 A(18,17,19) 104.7499 -DE/DX = 0.0 ! ! A34 L(11,14,15,2,-1) 221.4944 -DE/DX = 0.0 ! ! A35 L(11,14,15,2,-2) 121.9459 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.8206 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -176.9552 -DE/DX = 0.0 ! ! D3 D(17,1,2,5) -177.397 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 4.8272 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 179.538 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -0.9619 -DE/DX = 0.0 ! ! D7 D(17,1,4,3) -2.2366 -DE/DX = 0.0 ! ! D8 D(17,1,4,7) 177.2635 -DE/DX = 0.0 ! ! D9 D(2,1,17,12) -40.5386 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 81.2836 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -162.4782 -DE/DX = 0.0 ! ! D12 D(4,1,17,12) 141.2584 -DE/DX = 0.0 ! ! D13 D(4,1,17,18) -96.9194 -DE/DX = 0.0 ! ! D14 D(4,1,17,19) 19.3188 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) 0.0337 -DE/DX = 0.0 ! ! D16 D(1,2,5,8) -179.8393 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 177.7755 -DE/DX = 0.0 ! ! D18 D(14,2,5,8) -2.0974 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) 48.1392 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -73.8067 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) 161.932 -DE/DX = 0.0 ! ! D22 D(5,2,14,11) -129.6213 -DE/DX = 0.0 ! ! D23 D(5,2,14,15) 108.4328 -DE/DX = 0.0 ! ! D24 D(5,2,14,16) -15.8284 -DE/DX = 0.0 ! ! D25 D(1,4,7,6) 0.2482 -DE/DX = 0.0 ! ! D26 D(1,4,7,10) -179.6675 -DE/DX = 0.0 ! ! D27 D(3,4,7,6) 179.7494 -DE/DX = 0.0 ! ! D28 D(3,4,7,10) -0.1663 -DE/DX = 0.0 ! ! D29 D(2,5,6,7) -0.755 -DE/DX = 0.0 ! ! D30 D(2,5,6,9) 179.5858 -DE/DX = 0.0 ! ! D31 D(8,5,6,7) 179.1181 -DE/DX = 0.0 ! ! D32 D(8,5,6,9) -0.5411 -DE/DX = 0.0 ! ! D33 D(5,6,7,4) 0.6154 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) -179.4688 -DE/DX = 0.0 ! ! D35 D(9,6,7,4) -179.7255 -DE/DX = 0.0 ! ! D36 D(9,6,7,10) 0.1903 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) -82.1338 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) 26.677 -DE/DX = 0.0 ! ! D39 D(12,11,14,2) -63.2312 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 176.2811 -DE/DX = 0.0 ! ! D41 D(11,12,17,1) 23.8168 -DE/DX = 0.0 ! ! D42 D(11,12,17,18) -98.7349 -DE/DX = 0.0 ! ! D43 D(11,12,17,19) 148.5829 -DE/DX = 0.0 ! ! D44 D(13,12,17,1) 137.4096 -DE/DX = 0.0 ! ! D45 D(13,12,17,18) 14.8579 -DE/DX = 0.0 ! ! D46 D(13,12,17,19) -97.8243 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.264515 0.278713 0.413363 2 6 0 -4.220699 1.311305 0.354706 3 1 0 -1.169702 -0.188079 0.698658 4 6 0 -1.916286 0.601949 0.643797 5 6 0 -3.822337 2.645531 0.508021 6 6 0 -2.478055 2.957974 0.718625 7 6 0 -1.527085 1.933844 0.792633 8 1 0 -4.563712 3.442722 0.464972 9 1 0 -2.170860 3.996136 0.830638 10 1 0 -0.479478 2.176942 0.965592 11 8 0 -6.014565 -0.074558 1.107893 12 16 0 -5.266914 -1.573528 0.989356 13 8 0 -5.939301 -2.377019 -0.034549 14 6 0 -5.670245 0.958932 0.177230 15 1 0 -5.903880 0.627451 -0.852867 16 1 0 -6.359350 1.781367 0.456622 17 6 0 -3.664938 -1.133085 0.195347 18 1 0 -3.740475 -1.341377 -0.895318 19 1 0 -2.907448 -1.848169 0.566773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408536 0.000000 3 H 2.165071 3.416876 0.000000 4 C 1.405455 2.428390 1.088367 0.000000 5 C 2.433507 1.400842 3.886151 2.797802 0.000000 6 C 2.808940 2.425029 3.407321 2.423229 1.396091 7 C 2.429396 2.799087 2.153860 1.395555 2.419852 8 H 3.420750 2.161656 4.975604 3.887266 1.089496 9 H 3.897362 3.411256 4.304346 3.408845 2.157682 10 H 3.415357 3.888347 2.478102 2.156055 3.406414 11 O 2.858312 2.388695 4.863441 4.179586 3.544657 12 S 2.787861 3.133626 4.334873 4.009840 4.485415 13 O 3.795790 4.087646 5.298880 5.051639 5.477402 14 C 2.511173 1.502281 4.673587 3.799649 2.523649 15 H 2.948084 2.181510 5.048243 4.259291 3.202730 16 H 3.440617 2.192071 5.556055 4.600748 2.680645 17 C 1.483592 2.511834 2.715247 2.503844 3.794797 18 H 2.136323 2.971514 3.237242 3.077833 4.227469 19 H 2.162096 3.428101 2.406876 2.644127 4.586264 6 7 8 9 10 6 C 0.000000 7 C 1.399522 0.000000 8 H 2.156220 3.406637 0.000000 9 H 1.088437 2.160772 2.483087 0.000000 10 H 2.159934 1.089263 4.305089 2.487660 0.000000 11 O 4.674899 4.926514 3.858702 5.605487 5.977181 12 S 5.327809 5.130953 5.092371 6.374316 6.081623 13 O 6.403878 6.223779 6.000930 7.454315 7.179730 14 C 3.805175 4.300575 2.734305 4.679450 5.389724 15 H 4.431388 4.854962 3.385040 5.302609 5.927213 16 H 4.064173 4.846332 2.446321 4.752740 5.915102 17 C 4.291769 3.785924 4.671028 5.380035 4.657974 18 H 4.762660 4.298295 5.041400 5.825089 5.145450 19 H 4.827675 4.032373 5.545007 5.896447 4.717585 11 12 13 14 15 11 O 0.000000 12 S 1.679269 0.000000 13 O 2.571413 1.464952 0.000000 14 C 1.432756 2.689903 3.353477 0.000000 15 H 2.085580 2.940038 3.114120 1.107051 0.000000 16 H 1.996869 3.568269 4.208309 1.108750 1.803811 17 C 2.733855 1.841403 2.602489 2.897951 3.034980 18 H 3.284687 2.436372 2.578433 3.188384 2.925475 19 H 3.618381 2.412692 3.135826 3.957853 4.137955 16 17 18 19 16 H 0.000000 17 C 3.977707 0.000000 18 H 4.293923 1.112943 0.000000 19 H 5.010119 1.105935 1.757408 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 -0.605349 -0.665225 0.163554 2 6 0 -0.779389 0.731231 0.223499 3 1 0 -1.601744 -2.569768 -0.096152 4 6 0 -1.725021 -1.489836 -0.040544 5 6 0 -2.060219 1.284378 0.097563 6 6 0 -3.168651 0.455881 -0.086942 7 6 0 -2.998075 -0.931168 -0.162183 8 1 0 -2.192591 2.364908 0.141557 9 1 0 -4.163322 0.888419 -0.177697 10 1 0 -3.861780 -1.577088 -0.314806 11 8 0 1.418398 1.211516 -0.579571 12 16 0 2.087458 -0.325022 -0.473012 13 8 0 3.157643 -0.325314 0.527383 14 6 0 0.426574 1.614561 0.372601 15 1 0 0.853425 1.582068 1.393534 16 1 0 0.234102 2.670719 0.095454 17 6 0 0.737616 -1.266582 0.352916 18 1 0 0.969839 -1.340739 1.438834 19 1 0 0.789489 -2.307233 -0.017823 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254330 0.6885662 0.5672972 ********************************************************************** 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 -- -1.16075 -1.11125 -1.07099 -1.00381 -0.98286 Alpha occ. eigenvalues -- -0.91673 -0.87000 -0.80694 -0.78788 -0.71639 Alpha occ. eigenvalues -- -0.65332 -0.62092 -0.60931 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46835 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39928 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03005 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11190 0.12387 0.13384 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18298 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20469 0.20767 Alpha virt. eigenvalues -- 0.20972 0.21364 0.21552 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22959 0.23361 0.26549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.904296 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.100454 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846413 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.207569 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125084 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166731 7 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.111165 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851092 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849140 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854124 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558814 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779659 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.703563 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020725 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861604 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845422 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611950 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790838 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.811355 Mulliken charges: 1 1 C 0.095704 2 C -0.100454 3 H 0.153587 4 C -0.207569 5 C -0.125084 6 C -0.166731 7 C -0.111165 8 H 0.148908 9 H 0.150860 10 H 0.145876 11 O -0.558814 12 S 1.220341 13 O -0.703563 14 C -0.020725 15 H 0.138396 16 H 0.154578 17 C -0.611950 18 H 0.209162 19 H 0.188645 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095704 2 C -0.100454 4 C -0.053982 5 C 0.023824 6 C -0.015872 7 C 0.034710 11 O -0.558814 12 S 1.220341 13 O -0.703563 14 C 0.272249 17 C -0.214143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9710 Y= -0.9234 Z= -0.8330 Tot= 4.1612 N-N= 3.410991641171D+02 E-N=-6.104160876955D+02 KE=-3.436841621753D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RPM6|ZDO|C8H8O2S1|ZL8215|29-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.2645151819,0.278713187,0.4133630475|C,-4.22069 88913,1.3113050089,0.3547060902|H,-1.1697016266,-0.1880791795,0.698658 2199|C,-1.9162859976,0.6019486427,0.6437974486|C,-3.8223373132,2.64553 14555,0.5080207453|C,-2.4780546833,2.9579739547,0.7186249144|C,-1.5270 853821,1.9338438824,0.7926328722|H,-4.5637118207,3.4427221467,0.464972 1305|H,-2.1708595073,3.996135763,0.8306379522|H,-0.4794775942,2.176941 8503,0.9655919606|O,-6.0145651761,-0.0745578045,1.1078926131|S,-5.2669 139622,-1.5735282565,0.9893559279|O,-5.9393014752,-2.3770192011,-0.034 5491888|C,-5.6702449757,0.9589317156,0.1772296725|H,-5.9038795909,0.62 74514857,-0.8528666146|H,-6.3593500544,1.7813668986,0.4566219322|C,-3. 664938353,-1.1330853939,0.1953474634|H,-3.7404750807,-1.3413766262,-0. 8953183778|H,-2.9074480137,-1.8481687393,0.5667729807||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0789678|RMSD=7.051e-009|RMSF=9.668e-006|Dipo le=1.2778153,0.9568763,0.3630063|PG=C01 [X(C8H8O2S1)]||@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 12 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 14:01:12 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2645151819,0.278713187,0.4133630475 C,0,-4.2206988913,1.3113050089,0.3547060902 H,0,-1.1697016266,-0.1880791795,0.6986582199 C,0,-1.9162859976,0.6019486427,0.6437974486 C,0,-3.8223373132,2.6455314555,0.5080207453 C,0,-2.4780546833,2.9579739547,0.7186249144 C,0,-1.5270853821,1.9338438824,0.7926328722 H,0,-4.5637118207,3.4427221467,0.4649721305 H,0,-2.1708595073,3.996135763,0.8306379522 H,0,-0.4794775942,2.1769418503,0.9655919606 O,0,-6.0145651761,-0.0745578045,1.1078926131 S,0,-5.2669139622,-1.5735282565,0.9893559279 O,0,-5.9393014752,-2.3770192011,-0.0345491888 C,0,-5.6702449757,0.9589317156,0.1772296725 H,0,-5.9038795909,0.6274514857,-0.8528666146 H,0,-6.3593500544,1.7813668986,0.4566219322 C,0,-3.664938353,-1.1330853939,0.1953474634 H,0,-3.7404750807,-1.3413766262,-0.8953183778 H,0,-2.9074480137,-1.8481687393,0.5667729807 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4085 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4055 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.4836 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4008 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.5023 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0884 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3956 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.3995 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6793 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4328 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.465 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.8414 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1071 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1087 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1129 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1059 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.3034 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 120.5492 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 120.1233 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 120.0417 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.2082 calculate D2E/DX2 analytically ! ! A6 A(5,2,14) 120.7121 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 119.9576 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 120.299 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 119.7416 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 120.2309 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 119.939 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 119.83 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 119.9 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 120.0494 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 120.0497 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 120.2152 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 119.8778 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 119.907 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 119.4086 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 109.5466 calculate D2E/DX2 analytically ! ! A21 A(11,12,17) 101.7864 calculate D2E/DX2 analytically ! ! A22 A(13,12,17) 103.2449 calculate D2E/DX2 analytically ! ! A23 A(2,14,11) 108.9256 calculate D2E/DX2 analytically ! ! A24 A(2,14,15) 112.5688 calculate D2E/DX2 analytically ! ! A25 A(2,14,16) 113.3246 calculate D2E/DX2 analytically ! ! A26 A(11,14,16) 102.8274 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 108.9905 calculate D2E/DX2 analytically ! ! A28 A(1,17,12) 113.5192 calculate D2E/DX2 analytically ! ! A29 A(1,17,18) 109.9028 calculate D2E/DX2 analytically ! ! A30 A(1,17,19) 112.4006 calculate D2E/DX2 analytically ! ! A31 A(12,17,18) 108.5877 calculate D2E/DX2 analytically ! ! A32 A(12,17,19) 107.2416 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 104.7499 calculate D2E/DX2 analytically ! ! A34 L(11,14,15,2,-1) 221.4944 calculate D2E/DX2 analytically ! ! A35 L(11,14,15,2,-2) 121.9459 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 0.8206 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -176.9552 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,5) -177.397 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) 4.8272 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 179.538 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -0.9619 calculate D2E/DX2 analytically ! ! D7 D(17,1,4,3) -2.2366 calculate D2E/DX2 analytically ! ! D8 D(17,1,4,7) 177.2635 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,12) -40.5386 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) 81.2836 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,19) -162.4782 calculate D2E/DX2 analytically ! ! D12 D(4,1,17,12) 141.2584 calculate D2E/DX2 analytically ! ! D13 D(4,1,17,18) -96.9194 calculate D2E/DX2 analytically ! ! D14 D(4,1,17,19) 19.3188 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,6) 0.0337 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,8) -179.8393 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 177.7755 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,8) -2.0974 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,11) 48.1392 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) -73.8067 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) 161.932 calculate D2E/DX2 analytically ! ! D22 D(5,2,14,11) -129.6213 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,15) 108.4328 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,16) -15.8284 calculate D2E/DX2 analytically ! ! D25 D(1,4,7,6) 0.2482 calculate D2E/DX2 analytically ! ! D26 D(1,4,7,10) -179.6675 calculate D2E/DX2 analytically ! ! D27 D(3,4,7,6) 179.7494 calculate D2E/DX2 analytically ! ! D28 D(3,4,7,10) -0.1663 calculate D2E/DX2 analytically ! ! D29 D(2,5,6,7) -0.755 calculate D2E/DX2 analytically ! ! D30 D(2,5,6,9) 179.5858 calculate D2E/DX2 analytically ! ! D31 D(8,5,6,7) 179.1181 calculate D2E/DX2 analytically ! ! D32 D(8,5,6,9) -0.5411 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,4) 0.6154 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,10) -179.4688 calculate D2E/DX2 analytically ! ! D35 D(9,6,7,4) -179.7255 calculate D2E/DX2 analytically ! ! D36 D(9,6,7,10) 0.1903 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,13) -82.1338 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) 26.677 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,2) -63.2312 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 176.2811 calculate D2E/DX2 analytically ! ! D41 D(11,12,17,1) 23.8168 calculate D2E/DX2 analytically ! ! D42 D(11,12,17,18) -98.7349 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,19) 148.5829 calculate D2E/DX2 analytically ! ! D44 D(13,12,17,1) 137.4096 calculate D2E/DX2 analytically ! ! D45 D(13,12,17,18) 14.8579 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,19) -97.8243 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 -3.264515 0.278713 0.413363 2 6 0 -4.220699 1.311305 0.354706 3 1 0 -1.169702 -0.188079 0.698658 4 6 0 -1.916286 0.601949 0.643797 5 6 0 -3.822337 2.645531 0.508021 6 6 0 -2.478055 2.957974 0.718625 7 6 0 -1.527085 1.933844 0.792633 8 1 0 -4.563712 3.442722 0.464972 9 1 0 -2.170860 3.996136 0.830638 10 1 0 -0.479478 2.176942 0.965592 11 8 0 -6.014565 -0.074558 1.107893 12 16 0 -5.266914 -1.573528 0.989356 13 8 0 -5.939301 -2.377019 -0.034549 14 6 0 -5.670245 0.958932 0.177230 15 1 0 -5.903880 0.627451 -0.852867 16 1 0 -6.359350 1.781367 0.456622 17 6 0 -3.664938 -1.133085 0.195347 18 1 0 -3.740475 -1.341377 -0.895318 19 1 0 -2.907448 -1.848169 0.566773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408536 0.000000 3 H 2.165071 3.416876 0.000000 4 C 1.405455 2.428390 1.088367 0.000000 5 C 2.433507 1.400842 3.886151 2.797802 0.000000 6 C 2.808940 2.425029 3.407321 2.423229 1.396091 7 C 2.429396 2.799087 2.153860 1.395555 2.419852 8 H 3.420750 2.161656 4.975604 3.887266 1.089496 9 H 3.897362 3.411256 4.304346 3.408845 2.157682 10 H 3.415357 3.888347 2.478102 2.156055 3.406414 11 O 2.858312 2.388695 4.863441 4.179586 3.544657 12 S 2.787861 3.133626 4.334873 4.009840 4.485415 13 O 3.795790 4.087646 5.298880 5.051639 5.477402 14 C 2.511173 1.502281 4.673587 3.799649 2.523649 15 H 2.948084 2.181510 5.048243 4.259291 3.202730 16 H 3.440617 2.192071 5.556055 4.600748 2.680645 17 C 1.483592 2.511834 2.715247 2.503844 3.794797 18 H 2.136323 2.971514 3.237242 3.077833 4.227469 19 H 2.162096 3.428101 2.406876 2.644127 4.586264 6 7 8 9 10 6 C 0.000000 7 C 1.399522 0.000000 8 H 2.156220 3.406637 0.000000 9 H 1.088437 2.160772 2.483087 0.000000 10 H 2.159934 1.089263 4.305089 2.487660 0.000000 11 O 4.674899 4.926514 3.858702 5.605487 5.977181 12 S 5.327809 5.130953 5.092371 6.374316 6.081623 13 O 6.403878 6.223779 6.000930 7.454315 7.179730 14 C 3.805175 4.300575 2.734305 4.679450 5.389724 15 H 4.431388 4.854962 3.385040 5.302609 5.927213 16 H 4.064173 4.846332 2.446321 4.752740 5.915102 17 C 4.291769 3.785924 4.671028 5.380035 4.657974 18 H 4.762660 4.298295 5.041400 5.825089 5.145450 19 H 4.827675 4.032373 5.545007 5.896447 4.717585 11 12 13 14 15 11 O 0.000000 12 S 1.679269 0.000000 13 O 2.571413 1.464952 0.000000 14 C 1.432756 2.689903 3.353477 0.000000 15 H 2.085580 2.940038 3.114120 1.107051 0.000000 16 H 1.996869 3.568269 4.208309 1.108750 1.803811 17 C 2.733855 1.841403 2.602489 2.897951 3.034980 18 H 3.284687 2.436372 2.578433 3.188384 2.925475 19 H 3.618381 2.412692 3.135826 3.957853 4.137955 16 17 18 19 16 H 0.000000 17 C 3.977707 0.000000 18 H 4.293923 1.112943 0.000000 19 H 5.010119 1.105935 1.757408 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 -0.605349 -0.665225 0.163554 2 6 0 -0.779389 0.731231 0.223499 3 1 0 -1.601744 -2.569768 -0.096152 4 6 0 -1.725021 -1.489836 -0.040544 5 6 0 -2.060219 1.284378 0.097563 6 6 0 -3.168651 0.455881 -0.086942 7 6 0 -2.998075 -0.931168 -0.162183 8 1 0 -2.192591 2.364908 0.141557 9 1 0 -4.163322 0.888419 -0.177697 10 1 0 -3.861780 -1.577088 -0.314806 11 8 0 1.418398 1.211516 -0.579571 12 16 0 2.087458 -0.325022 -0.473012 13 8 0 3.157643 -0.325314 0.527383 14 6 0 0.426574 1.614561 0.372601 15 1 0 0.853425 1.582068 1.393534 16 1 0 0.234102 2.670719 0.095454 17 6 0 0.737616 -1.266582 0.352916 18 1 0 0.969839 -1.340739 1.438834 19 1 0 0.789489 -2.307233 -0.017823 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254330 0.6885662 0.5672972 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 341.0991641171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677904521E-01 A.U. after 2 cycles NFock= 1 Conv=0.76D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16075 -1.11125 -1.07099 -1.00381 -0.98286 Alpha occ. eigenvalues -- -0.91673 -0.87000 -0.80694 -0.78788 -0.71639 Alpha occ. eigenvalues -- -0.65332 -0.62092 -0.60931 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46835 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39928 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03005 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11190 0.12387 0.13384 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18298 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20469 0.20767 Alpha virt. eigenvalues -- 0.20972 0.21364 0.21552 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22959 0.23361 0.26549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.904296 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.100454 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846413 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.207569 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125084 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166731 7 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.111165 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851092 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849140 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854124 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558814 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779659 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.703563 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020725 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861604 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845422 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611950 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790838 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.811355 Mulliken charges: 1 1 C 0.095704 2 C -0.100454 3 H 0.153587 4 C -0.207569 5 C -0.125084 6 C -0.166731 7 C -0.111165 8 H 0.148908 9 H 0.150860 10 H 0.145876 11 O -0.558814 12 S 1.220341 13 O -0.703563 14 C -0.020725 15 H 0.138396 16 H 0.154578 17 C -0.611950 18 H 0.209162 19 H 0.188645 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095704 2 C -0.100454 4 C -0.053982 5 C 0.023824 6 C -0.015872 7 C 0.034710 11 O -0.558814 12 S 1.220341 13 O -0.703563 14 C 0.272249 17 C -0.214143 APT charges: 1 1 C 0.210362 2 C -0.146059 3 H 0.180911 4 C -0.271600 5 C -0.105640 6 C -0.263744 7 C -0.104386 8 H 0.173437 9 H 0.194149 10 H 0.181976 11 O -0.760404 12 S 1.587681 13 O -0.817125 14 C 0.101611 15 H 0.108367 16 H 0.129589 17 C -0.821054 18 H 0.207825 19 H 0.214078 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.210362 2 C -0.146059 4 C -0.090689 5 C 0.067797 6 C -0.069594 7 C 0.077589 11 O -0.760404 12 S 1.587681 13 O -0.817125 14 C 0.339568 17 C -0.399150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9710 Y= -0.9234 Z= -0.8330 Tot= 4.1612 N-N= 3.410991641171D+02 E-N=-6.104160876962D+02 KE=-3.436841621829D+01 Exact polarizability: 142.008 -3.485 102.861 8.205 -0.308 38.571 Approx polarizability: 106.382 -5.825 95.499 10.284 -0.284 30.850 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 --- -1.0527 -0.3092 -0.0497 0.9735 1.4749 1.9312 Low frequencies --- 46.0847 115.6851 147.1278 Diagonal vibrational polarizability: 36.8506126 35.4071772 54.2906969 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 -- 46.0847 115.6851 147.1278 Red. masses -- 5.4254 4.9233 3.6118 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5105 3.4727 5.3375 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.13 0.02 0.00 0.06 0.00 -0.06 0.09 2 6 0.02 -0.02 -0.06 0.02 0.00 0.14 0.04 -0.05 0.08 3 1 -0.05 0.01 -0.11 0.05 0.03 -0.31 -0.10 -0.03 0.28 4 6 -0.03 0.01 -0.05 0.04 0.02 -0.16 -0.04 -0.02 0.16 5 6 0.01 0.00 0.10 0.02 0.01 0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 0.04 0.03 0.03 0.07 0.06 -0.17 7 6 -0.04 0.02 0.11 0.06 0.05 -0.21 0.00 0.04 0.03 8 1 0.03 0.00 0.16 0.02 0.00 0.36 0.15 0.02 -0.19 9 1 -0.02 0.04 0.32 0.04 0.04 0.06 0.11 0.11 -0.36 10 1 -0.06 0.04 0.17 0.08 0.07 -0.42 -0.03 0.07 0.05 11 8 0.01 -0.05 -0.15 -0.13 -0.12 -0.19 -0.08 -0.01 -0.04 12 16 0.09 0.01 0.04 -0.04 -0.08 0.01 -0.02 0.02 -0.05 13 8 -0.14 0.12 0.29 -0.03 0.20 0.00 -0.09 0.17 0.02 14 6 0.02 -0.01 -0.14 0.06 -0.03 -0.01 0.07 -0.10 0.16 15 1 0.05 0.05 -0.15 0.23 -0.03 -0.08 0.17 -0.32 0.11 16 1 0.01 -0.02 -0.20 0.06 -0.03 0.00 0.09 -0.04 0.39 17 6 -0.01 -0.09 -0.25 0.01 0.01 0.18 0.01 -0.09 -0.09 18 1 -0.06 -0.34 -0.25 0.00 0.20 0.19 0.10 -0.26 -0.12 19 1 -0.05 -0.01 -0.49 0.02 -0.05 0.36 -0.03 -0.03 -0.27 4 5 6 A A A Frequencies -- 236.6679 270.8129 296.5296 Red. masses -- 3.9000 4.8808 5.1612 Frc consts -- 0.1287 0.2109 0.2674 IR Inten -- 13.4574 3.1977 19.9462 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.15 -0.05 -0.03 0.05 0.02 -0.09 0.02 2 6 0.02 0.04 0.14 -0.08 -0.03 0.06 0.11 -0.08 -0.03 3 1 0.10 0.00 0.24 -0.17 0.02 0.20 -0.07 -0.05 0.03 4 6 0.07 0.00 0.13 -0.12 0.03 0.10 -0.02 -0.04 0.01 5 6 -0.01 -0.01 0.13 -0.08 0.00 0.10 0.11 -0.05 0.05 6 6 0.05 -0.04 -0.11 -0.09 0.06 -0.09 0.08 0.02 0.03 7 6 0.08 -0.03 -0.12 -0.09 0.06 -0.08 0.01 0.02 -0.05 8 1 -0.07 -0.03 0.23 -0.05 0.00 0.21 0.15 -0.04 0.10 9 1 0.05 -0.06 -0.29 -0.06 0.09 -0.22 0.10 0.07 0.06 10 1 0.13 -0.05 -0.31 -0.08 0.07 -0.20 -0.01 0.07 -0.13 11 8 -0.04 0.02 -0.07 -0.03 -0.10 0.04 0.21 0.13 0.16 12 16 -0.02 0.05 -0.03 0.12 -0.01 0.08 -0.15 -0.06 0.01 13 8 -0.11 -0.21 0.07 0.29 0.10 -0.12 -0.07 0.19 -0.08 14 6 -0.02 0.13 -0.09 -0.09 0.00 -0.07 -0.03 0.12 -0.13 15 1 0.05 0.37 -0.12 -0.13 0.21 -0.06 -0.17 0.49 -0.05 16 1 -0.11 0.06 -0.31 -0.12 -0.06 -0.29 -0.19 0.02 -0.46 17 6 0.02 -0.02 -0.08 -0.01 -0.06 -0.10 -0.03 -0.17 0.01 18 1 0.14 -0.24 -0.12 -0.04 -0.37 -0.13 -0.03 -0.29 0.00 19 1 -0.05 0.04 -0.27 -0.07 0.04 -0.41 -0.04 -0.14 -0.10 7 8 9 A A A Frequencies -- 341.1235 351.3917 431.1332 Red. masses -- 3.8829 4.5216 3.4634 Frc consts -- 0.2662 0.3289 0.3793 IR Inten -- 7.6250 13.0781 39.3983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.18 -0.01 0.04 -0.11 0.04 0.04 -0.05 0.07 2 6 0.03 -0.17 -0.05 0.06 -0.11 0.06 -0.05 -0.07 0.14 3 1 -0.29 -0.10 0.20 -0.05 -0.01 -0.42 -0.03 0.04 -0.30 4 6 -0.16 -0.08 0.07 0.00 -0.02 -0.15 0.00 0.03 -0.08 5 6 0.07 -0.05 0.10 0.14 0.00 -0.15 -0.01 0.01 -0.05 6 6 0.00 0.07 -0.01 0.07 0.07 0.07 -0.04 0.07 -0.03 7 6 -0.10 0.06 -0.07 0.01 0.07 0.08 -0.01 0.06 0.07 8 1 0.16 -0.05 0.26 0.26 0.03 -0.40 0.08 0.03 -0.21 9 1 0.04 0.17 -0.02 0.08 0.12 0.16 -0.02 0.07 -0.12 10 1 -0.15 0.15 -0.19 -0.04 0.11 0.19 -0.02 0.05 0.17 11 8 0.08 0.11 -0.07 -0.19 0.00 -0.09 -0.03 -0.10 0.15 12 16 0.05 0.11 -0.03 -0.06 0.11 0.11 0.09 -0.03 -0.13 13 8 -0.02 -0.07 0.05 0.08 -0.11 -0.05 -0.08 0.03 0.06 14 6 -0.01 -0.11 -0.07 -0.08 0.06 -0.02 -0.13 0.03 -0.01 15 1 -0.01 -0.12 -0.07 0.01 0.23 -0.06 -0.18 0.41 0.01 16 1 -0.13 -0.10 0.01 -0.23 0.01 -0.12 -0.20 -0.08 -0.41 17 6 0.03 0.08 0.09 0.03 -0.12 0.05 0.10 0.02 0.00 18 1 0.06 0.42 0.12 0.03 -0.30 0.03 0.23 0.31 0.00 19 1 0.23 0.00 0.37 0.11 -0.05 -0.15 0.09 -0.06 0.27 10 11 12 A A A Frequencies -- 445.6552 468.6004 558.3179 Red. masses -- 3.0393 3.5938 4.0368 Frc consts -- 0.3556 0.4650 0.7414 IR Inten -- 9.9488 0.2455 5.8614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.26 -0.10 0.02 0.02 0.15 -0.01 0.09 2 6 -0.02 0.02 0.06 0.05 0.03 0.22 -0.08 -0.04 -0.07 3 1 0.01 0.04 -0.21 0.02 0.02 -0.43 0.04 0.15 -0.26 4 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 0.09 0.15 -0.06 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 -0.13 -0.05 0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 -0.19 0.07 -0.11 7 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 0.03 0.09 0.10 8 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 -0.08 -0.04 0.24 9 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 -0.18 0.02 -0.30 10 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 0.11 -0.07 0.28 11 8 0.10 0.04 -0.03 0.11 0.07 -0.08 0.08 0.13 -0.07 12 16 0.04 0.01 -0.03 0.01 0.00 0.02 -0.02 -0.01 0.01 13 8 0.00 0.01 0.01 0.03 0.01 -0.01 -0.02 -0.02 0.00 14 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 -0.03 -0.11 -0.06 15 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 -0.05 -0.36 -0.05 16 1 0.07 -0.02 0.05 0.03 0.00 -0.08 -0.02 -0.04 0.22 17 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 0.12 -0.15 0.10 18 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 0.20 -0.34 0.05 19 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 0.07 -0.09 -0.07 13 14 15 A A A Frequencies -- 578.4827 643.3650 692.1909 Red. masses -- 5.4934 7.7114 4.5189 Frc consts -- 1.0831 1.8806 1.2757 IR Inten -- 5.6415 72.2390 23.6291 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 -0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 2 6 0.18 0.03 -0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 3 1 -0.11 0.22 0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 4 6 -0.08 0.25 0.06 0.00 -0.06 0.05 0.06 0.02 0.08 5 6 0.05 -0.28 -0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 0.03 0.05 -0.14 0.04 0.05 7 6 -0.22 -0.02 -0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 8 1 0.01 -0.27 -0.01 0.06 0.05 -0.32 0.07 0.00 -0.50 9 1 -0.09 0.15 0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 10 1 -0.11 -0.15 -0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 11 8 -0.09 -0.02 0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 12 16 0.02 0.00 -0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 13 8 -0.01 -0.01 0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 14 6 0.09 0.19 0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 15 1 0.15 0.26 0.07 0.00 0.09 0.00 0.21 0.08 -0.10 16 1 0.09 0.17 0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 17 6 0.09 -0.11 0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 18 1 0.04 0.10 0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 19 1 0.11 -0.16 0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 16 17 18 A A A Frequencies -- 742.8670 798.4030 831.0078 Red. masses -- 4.8024 1.2224 5.2329 Frc consts -- 1.5614 0.4591 2.1291 IR Inten -- 26.7651 49.9726 8.1584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 2 6 -0.07 0.06 0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 3 1 -0.01 -0.06 0.35 0.06 0.04 -0.40 0.12 0.25 0.28 4 6 0.01 -0.04 0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 5 6 -0.08 0.12 -0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 0.01 -0.01 0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 6 0.05 -0.02 -0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 8 1 -0.14 0.11 -0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 9 1 -0.07 -0.15 0.11 0.08 0.04 -0.55 0.31 0.02 0.02 10 1 0.02 -0.01 0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 11 8 0.06 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 12 16 0.09 0.10 -0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 14 6 0.02 0.00 0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 15 1 0.13 0.08 -0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 16 1 0.02 -0.02 -0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 17 6 -0.20 -0.37 0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 18 1 -0.25 -0.05 0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 1 -0.20 -0.39 0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 19 20 21 A A A Frequencies -- 862.7882 881.3011 902.3562 Red. masses -- 1.7940 2.9500 1.4700 Frc consts -- 0.7868 1.3499 0.7052 IR Inten -- 82.8457 5.0237 11.7259 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.08 -0.01 0.10 0.04 -0.02 0.00 0.07 2 6 -0.02 0.03 0.01 0.06 -0.07 0.00 0.02 0.00 -0.02 3 1 0.01 0.02 -0.19 0.23 0.17 -0.21 -0.06 -0.03 0.54 4 6 -0.01 0.01 0.03 0.06 0.14 0.06 0.03 0.01 -0.09 5 6 -0.02 0.07 -0.03 0.08 -0.16 -0.04 0.02 -0.05 0.10 6 6 0.03 -0.02 -0.05 0.02 0.01 -0.03 -0.01 0.00 0.04 7 6 -0.03 -0.02 -0.02 0.09 0.02 0.02 0.03 0.02 -0.06 8 1 -0.11 0.04 0.25 0.18 -0.15 0.27 0.11 -0.01 -0.53 9 1 -0.03 -0.07 0.35 0.03 0.07 0.20 0.04 0.05 -0.24 10 1 -0.05 -0.03 0.15 0.18 -0.09 -0.04 -0.01 -0.03 0.41 11 8 0.01 0.00 -0.01 -0.02 0.02 0.01 -0.01 -0.01 0.01 12 16 -0.03 0.01 0.04 0.02 0.02 0.00 0.00 0.00 0.01 13 8 0.04 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 14 6 0.01 0.02 -0.02 -0.08 -0.15 -0.02 -0.03 0.02 -0.04 15 1 0.03 -0.07 -0.03 -0.10 0.00 -0.01 -0.09 -0.18 0.00 16 1 0.08 0.05 0.07 -0.30 -0.19 -0.10 0.09 0.07 0.13 17 6 0.05 -0.09 -0.17 -0.22 0.02 -0.06 -0.04 -0.01 -0.06 18 1 0.21 0.51 -0.11 -0.24 0.27 -0.02 0.08 0.19 -0.05 19 1 0.07 -0.29 0.49 -0.42 -0.06 0.17 -0.11 -0.07 0.13 22 23 24 A A A Frequencies -- 949.1315 971.5968 984.8587 Red. masses -- 1.5611 1.7184 1.7034 Frc consts -- 0.8286 0.9558 0.9734 IR Inten -- 8.7936 6.7425 0.6987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.05 0.00 -0.01 0.00 0.00 0.01 0.02 2 6 0.01 -0.01 -0.04 -0.01 0.01 0.11 0.01 0.00 -0.05 3 1 -0.03 -0.02 0.47 -0.07 -0.03 0.35 -0.02 -0.02 0.28 4 6 0.00 0.02 -0.11 0.02 0.00 -0.08 0.01 0.01 -0.08 5 6 -0.02 0.04 -0.08 0.05 -0.04 -0.09 -0.02 0.00 0.10 6 6 -0.01 0.00 0.09 0.01 -0.01 0.00 0.01 0.01 -0.15 7 6 -0.01 -0.02 0.05 -0.01 0.01 0.09 -0.02 -0.02 0.14 8 1 -0.08 0.01 0.37 -0.01 -0.06 0.40 0.04 0.03 -0.40 9 1 0.03 -0.02 -0.46 0.04 0.07 0.03 -0.08 -0.06 0.57 10 1 0.03 0.00 -0.24 0.05 0.05 -0.43 0.07 0.03 -0.55 11 8 -0.01 0.02 -0.02 0.02 -0.03 0.02 -0.01 0.01 -0.01 12 16 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 14 6 0.05 -0.06 0.07 -0.08 0.08 -0.10 0.03 -0.02 0.03 15 1 0.13 0.33 0.02 -0.13 -0.46 -0.05 0.03 0.14 0.02 16 1 -0.20 -0.16 -0.24 0.24 0.21 0.33 -0.07 -0.06 -0.10 17 6 0.01 -0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 18 1 0.17 0.11 -0.05 -0.01 0.00 0.00 0.07 0.03 -0.02 19 1 -0.08 -0.05 0.08 -0.01 0.01 -0.02 -0.04 -0.01 0.02 25 26 27 A A A Frequencies -- 1048.2287 1068.0184 1084.7190 Red. masses -- 1.8465 6.4716 2.4109 Frc consts -- 1.1954 4.3493 1.6714 IR Inten -- 79.0942 151.0239 78.7021 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 -0.06 0.08 0.10 0.02 0.02 0.00 0.06 2 6 0.04 -0.06 0.01 0.07 -0.11 -0.02 0.02 -0.06 -0.04 3 1 0.09 -0.02 -0.08 0.21 0.00 0.05 0.11 0.05 0.07 4 6 -0.08 -0.04 0.01 -0.11 -0.03 -0.02 -0.03 0.05 -0.01 5 6 -0.06 -0.02 0.00 -0.12 0.01 -0.01 -0.04 0.01 0.01 6 6 0.02 0.07 0.01 0.03 0.11 0.01 0.03 0.03 0.01 7 6 0.03 -0.06 -0.01 0.03 -0.11 -0.01 0.02 -0.03 0.00 8 1 0.15 0.01 -0.02 0.24 0.06 0.00 0.08 0.03 -0.01 9 1 -0.03 -0.05 0.00 -0.11 -0.21 -0.03 -0.03 -0.11 -0.02 10 1 -0.13 0.15 0.00 -0.19 0.19 0.00 0.00 0.00 0.01 11 8 0.04 -0.03 -0.02 0.04 -0.04 -0.01 0.13 -0.08 -0.09 12 16 -0.05 0.01 -0.03 0.15 0.00 0.15 -0.03 0.00 -0.03 13 8 0.09 0.00 0.07 -0.33 0.00 -0.29 0.05 0.00 0.05 14 6 -0.06 0.04 0.02 -0.03 0.06 0.01 -0.16 0.10 0.13 15 1 0.09 -0.09 -0.04 0.29 -0.03 -0.12 0.21 0.01 -0.04 16 1 -0.10 0.04 0.15 -0.36 0.05 0.34 -0.33 0.05 0.23 17 6 0.01 0.02 0.03 0.04 0.01 -0.03 -0.03 -0.01 -0.03 18 1 0.65 -0.06 -0.12 0.09 0.11 -0.03 -0.59 0.06 0.11 19 1 -0.60 -0.03 0.04 -0.20 -0.03 0.10 0.52 0.04 -0.06 28 29 30 A A A Frequencies -- 1104.0185 1131.4263 1150.4865 Red. masses -- 2.5046 1.3017 1.4231 Frc consts -- 1.7986 0.9818 1.1098 IR Inten -- 7.1109 20.6244 8.4043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 2 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 3 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 4 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 5 6 0.08 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 7 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 8 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 9 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 10 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 11 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 12 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 13 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 14 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 15 1 0.09 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 16 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 17 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 18 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 19 1 -0.33 0.01 -0.03 0.00 0.01 -0.01 0.03 -0.01 0.03 31 32 33 A A A Frequencies -- 1156.8517 1199.9758 1236.7570 Red. masses -- 1.4209 1.1319 1.2290 Frc consts -- 1.1204 0.9603 1.1076 IR Inten -- 9.1011 54.9132 25.8922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.01 -0.02 0.00 -0.02 0.06 0.02 0.02 2 6 0.00 0.09 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 3 1 0.40 -0.04 0.05 0.20 0.03 0.00 -0.37 -0.05 -0.04 4 6 0.03 -0.09 0.00 -0.01 0.01 0.01 -0.04 -0.01 -0.01 5 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.01 7 6 -0.03 0.01 0.00 0.01 0.01 0.00 0.03 -0.05 0.00 8 1 -0.32 -0.10 -0.05 -0.05 -0.01 -0.01 -0.30 -0.02 -0.04 9 1 0.23 0.59 0.07 -0.03 -0.08 -0.01 0.22 0.50 0.06 10 1 -0.29 0.37 -0.01 -0.04 0.08 0.00 0.20 -0.28 0.01 11 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.05 0.01 0.00 -0.01 -0.01 0.03 0.01 -0.01 15 1 0.03 0.00 -0.02 0.00 0.02 -0.01 -0.06 0.00 0.03 16 1 -0.15 -0.07 -0.03 0.01 0.01 0.03 0.03 0.01 0.02 17 6 0.05 -0.03 0.00 -0.06 -0.06 0.04 0.03 -0.02 0.01 18 1 -0.02 -0.08 0.01 0.37 0.57 -0.02 -0.26 0.33 0.09 19 1 0.14 -0.06 0.10 0.34 0.19 -0.56 -0.26 0.07 -0.26 34 35 36 A A A Frequencies -- 1245.9355 1265.1769 1268.5958 Red. masses -- 1.2917 1.2154 1.1295 Frc consts -- 1.1815 1.1463 1.0710 IR Inten -- 29.8050 18.2391 26.2025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 -0.02 -0.01 -0.02 0.00 0.01 -0.01 0.00 2 6 0.08 0.02 0.02 0.03 0.02 0.02 -0.01 -0.02 -0.01 3 1 -0.07 -0.01 -0.01 0.17 0.00 0.03 0.01 0.02 0.00 4 6 -0.08 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.02 0.00 5 6 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 -0.04 0.00 -0.01 0.02 0.00 0.00 7 6 0.04 -0.01 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 8 1 -0.29 -0.04 -0.04 -0.13 0.01 0.00 -0.04 -0.02 0.00 9 1 0.00 0.00 0.00 -0.12 -0.20 -0.02 0.07 0.12 0.02 10 1 0.34 -0.42 0.01 -0.05 0.03 0.00 0.02 -0.01 0.00 11 8 0.00 -0.01 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 12 16 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.01 -0.01 -0.02 0.05 -0.01 -0.04 -0.04 -0.06 -0.03 15 1 -0.27 -0.11 0.10 -0.50 0.27 0.21 0.06 0.67 -0.03 16 1 -0.27 -0.05 0.05 -0.40 0.03 0.47 0.45 0.17 0.48 17 6 -0.02 0.00 0.00 0.05 -0.01 0.01 -0.04 0.02 -0.01 18 1 0.31 -0.26 -0.09 -0.18 0.11 0.06 0.10 -0.13 -0.04 19 1 0.45 -0.04 0.21 -0.28 0.01 -0.09 0.14 -0.01 0.10 37 38 39 A A A Frequencies -- 1272.8759 1294.1366 1354.1148 Red. masses -- 1.8489 1.5700 4.1432 Frc consts -- 1.7649 1.5492 4.4761 IR Inten -- 24.4575 39.6342 5.3475 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 0.00 0.05 0.00 0.00 0.25 -0.04 0.04 2 6 -0.05 -0.16 -0.01 -0.09 -0.03 0.00 0.20 0.03 0.02 3 1 0.65 0.12 0.09 -0.34 -0.01 -0.04 -0.44 -0.15 -0.07 4 6 0.00 0.06 0.00 0.05 0.03 0.01 0.14 -0.09 0.01 5 6 -0.02 0.04 0.00 -0.06 -0.01 -0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 0.01 -0.05 0.00 -0.16 0.09 -0.01 7 6 0.00 0.02 0.00 0.02 -0.03 0.00 -0.12 -0.15 -0.02 8 1 -0.63 -0.05 -0.08 0.39 0.04 0.05 -0.47 0.08 -0.05 9 1 0.05 0.08 0.01 0.17 0.33 0.04 -0.23 -0.09 -0.03 10 1 -0.01 0.04 0.00 -0.21 0.28 -0.01 -0.34 0.17 -0.03 11 8 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.02 0.01 0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 6 0.09 0.09 0.00 0.12 0.05 -0.02 -0.09 -0.06 -0.02 15 1 -0.01 -0.14 0.02 -0.27 -0.01 0.13 -0.01 -0.09 -0.03 16 1 0.04 0.03 -0.08 -0.40 -0.02 0.16 0.07 -0.03 -0.07 17 6 -0.09 0.06 -0.01 -0.10 0.02 -0.01 -0.20 0.07 -0.02 18 1 0.05 -0.14 -0.04 0.19 -0.09 -0.07 0.05 -0.03 -0.05 19 1 -0.07 0.00 0.10 0.30 0.01 0.08 0.17 0.05 0.03 40 41 42 A A A Frequencies -- 1490.1763 1532.3192 1638.7781 Red. masses -- 4.9344 5.0439 10.4078 Frc consts -- 6.4560 6.9777 16.4684 IR Inten -- 14.7375 38.8891 4.0110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 -0.13 -0.47 -0.05 2 6 0.26 -0.04 0.03 0.16 0.23 0.03 -0.04 0.38 0.02 3 1 -0.04 0.15 0.00 0.49 0.01 0.06 -0.02 0.08 0.00 4 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 0.13 0.19 0.03 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 -0.15 -0.21 -0.03 6 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 0.16 0.45 0.05 7 6 0.24 -0.13 0.02 0.01 0.19 0.01 0.06 -0.33 -0.01 8 1 0.04 0.16 0.01 0.46 0.10 0.06 0.10 -0.09 0.00 9 1 0.13 0.52 0.05 0.16 0.15 0.03 -0.06 -0.12 -0.02 10 1 -0.23 0.47 0.00 0.20 -0.13 0.02 -0.11 0.02 -0.01 11 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 -0.03 0.00 15 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 -0.04 0.00 0.02 16 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 -0.17 -0.03 -0.02 17 6 0.08 0.00 0.01 -0.09 0.06 -0.01 0.01 0.03 0.01 18 1 0.01 -0.04 0.00 -0.08 0.01 0.02 -0.03 -0.04 0.01 19 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 -0.23 -0.01 -0.04 43 44 45 A A A Frequencies -- 1649.9171 2652.9156 2655.3175 Red. masses -- 10.9556 1.0842 1.0856 Frc consts -- 17.5716 4.4960 4.5099 IR Inten -- 16.8029 68.0964 87.3545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.14 -0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.13 0.04 0.01 0.00 0.01 0.00 0.00 0.01 0.00 9 1 0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.00 -0.01 -0.01 0.02 -0.03 -0.03 0.04 -0.06 15 1 -0.02 -0.07 0.02 0.12 0.01 0.30 0.28 0.01 0.68 16 1 0.12 0.02 -0.01 0.04 -0.22 0.04 0.09 -0.52 0.10 17 6 0.03 -0.01 0.01 0.01 0.04 0.07 0.00 -0.02 -0.03 18 1 0.04 -0.02 -0.03 -0.16 0.08 -0.72 0.07 -0.03 0.31 19 1 0.00 0.00 0.02 0.04 -0.51 -0.15 -0.02 0.22 0.07 46 47 48 A A A Frequencies -- 2719.9911 2734.2075 2747.4221 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5589 4.6261 4.7569 IR Inten -- 60.5626 89.8032 13.9159 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 0.12 0.01 -0.04 0.34 0.02 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 8 1 0.01 -0.06 0.00 0.00 -0.01 0.00 -0.07 0.52 0.02 9 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.48 -0.21 0.04 10 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.22 -0.03 0.54 0.02 0.00 0.04 0.01 0.00 0.02 16 1 -0.15 0.76 -0.19 -0.01 0.05 -0.01 -0.01 0.03 -0.01 17 6 0.00 0.00 0.00 -0.01 0.06 -0.02 0.00 0.00 0.00 18 1 -0.01 0.00 -0.04 0.12 -0.03 0.57 -0.01 0.00 -0.03 19 1 0.00 0.06 0.02 0.04 -0.74 -0.27 0.00 0.05 0.02 49 50 51 A A A Frequencies -- 2752.0951 2757.7824 2766.7505 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.8161 213.2150 135.8328 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 4 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 8 1 -0.09 0.70 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 9 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.24 0.05 10 1 0.48 0.36 0.08 0.15 0.11 0.03 0.41 0.31 0.07 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 16 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 19 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.090312621.013273181.29759 X 0.99998 0.00026 0.00617 Y -0.00031 0.99996 0.00941 Z -0.00616 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42543 0.68857 0.56730 Zero-point vibrational energy 356047.3 (Joules/Mol) 85.09736 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.31 166.44 211.68 340.51 389.64 (Kelvin) 426.64 490.80 505.57 620.30 641.20 674.21 803.29 832.31 925.66 995.91 1068.82 1148.72 1195.63 1241.36 1267.99 1298.29 1365.59 1397.91 1416.99 1508.17 1536.64 1560.67 1588.43 1627.87 1655.29 1664.45 1726.50 1779.42 1792.62 1820.31 1825.22 1831.38 1861.97 1948.27 2144.03 2204.66 2357.83 2373.86 3816.95 3820.40 3913.46 3933.91 3952.92 3959.65 3967.83 3980.73 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100421 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021453 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.812 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.580 24.339 Vibration 1 0.595 1.979 4.979 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.645008D-46 -46.190435 -106.357407 Total V=0 0.153563D+17 16.186288 37.270305 Vib (Bot) 0.844997D-60 -60.073145 -138.323528 Vib (Bot) 1 0.448735D+01 0.651990 1.501263 Vib (Bot) 2 0.176823D+01 0.247539 0.569980 Vib (Bot) 3 0.137931D+01 0.139663 0.321587 Vib (Bot) 4 0.829757D+00 -0.081049 -0.186622 Vib (Bot) 5 0.713339D+00 -0.146704 -0.337799 Vib (Bot) 6 0.642589D+00 -0.192067 -0.442250 Vib (Bot) 7 0.543947D+00 -0.264444 -0.608904 Vib (Bot) 8 0.524579D+00 -0.280189 -0.645159 Vib (Bot) 9 0.403784D+00 -0.393851 -0.906876 Vib (Bot) 10 0.386152D+00 -0.413242 -0.951525 Vib (Bot) 11 0.360377D+00 -0.443242 -1.020604 Vib (Bot) 12 0.278832D+00 -0.554657 -1.277146 Vib (Bot) 13 0.263817D+00 -0.578697 -1.332499 Vib (V=0) 0.201177D+03 2.303578 5.304184 Vib (V=0) 1 0.501512D+01 0.700282 1.612458 Vib (V=0) 2 0.233757D+01 0.368764 0.849110 Vib (V=0) 3 0.196714D+01 0.293836 0.676582 Vib (V=0) 4 0.146876D+01 0.166951 0.384419 Vib (V=0) 5 0.137112D+01 0.137076 0.315629 Vib (V=0) 6 0.131420D+01 0.118661 0.273228 Vib (V=0) 7 0.123884D+01 0.093014 0.214172 Vib (V=0) 8 0.122470D+01 0.088028 0.202692 Vib (V=0) 9 0.114268D+01 0.057926 0.133379 Vib (V=0) 10 0.113175D+01 0.053752 0.123769 Vib (V=0) 11 0.111634D+01 0.047795 0.110053 Vib (V=0) 12 0.107249D+01 0.030394 0.069985 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891653D+06 5.950196 13.700833 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005722 0.000007610 0.000005200 2 6 -0.000009230 0.000000537 -0.000007275 3 1 0.000001603 0.000000164 0.000002564 4 6 -0.000004168 -0.000005913 0.000002248 5 6 -0.000000808 -0.000005920 -0.000000932 6 6 0.000004863 -0.000002729 0.000002899 7 6 -0.000000784 0.000008900 0.000000887 8 1 -0.000000352 0.000001392 0.000000216 9 1 -0.000001236 0.000000561 -0.000003267 10 1 0.000000052 -0.000001865 -0.000000351 11 8 0.000021795 -0.000031749 0.000001364 12 16 -0.000027295 0.000037858 0.000009813 13 8 0.000001423 -0.000003245 -0.000005479 14 6 0.000004991 -0.000006725 -0.000001519 15 1 -0.000001224 0.000003257 0.000000232 16 1 -0.000002320 0.000002865 0.000001814 17 6 0.000020697 -0.000014779 -0.000009113 18 1 -0.000006814 0.000003270 0.000005299 19 1 -0.000006915 0.000006513 -0.000004598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037858 RMS 0.000009668 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036805 RMS 0.000004528 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 --- 0.00110 0.00639 0.00722 0.01165 0.01233 Eigenvalues --- 0.01783 0.01935 0.02267 0.02702 0.02778 Eigenvalues --- 0.02999 0.03302 0.03747 0.04188 0.04279 Eigenvalues --- 0.05251 0.07128 0.08230 0.08584 0.08918 Eigenvalues --- 0.09102 0.10927 0.11031 0.11093 0.11759 Eigenvalues --- 0.13969 0.14503 0.15180 0.15391 0.15783 Eigenvalues --- 0.16345 0.19296 0.21236 0.24529 0.25060 Eigenvalues --- 0.25162 0.25778 0.26351 0.26457 0.27362 Eigenvalues --- 0.27933 0.28123 0.33620 0.38530 0.40292 Eigenvalues --- 0.48164 0.49152 0.52717 0.53115 0.53615 Eigenvalues --- 0.68720 Angle between quadratic step and forces= 68.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027921 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66175 0.00000 0.00000 0.00003 0.00003 2.66178 R2 2.65592 0.00000 0.00000 -0.00003 -0.00003 2.65590 R3 2.80358 0.00000 0.00000 0.00001 0.00001 2.80359 R4 2.64721 0.00000 0.00000 -0.00002 -0.00002 2.64719 R5 2.83890 -0.00001 0.00000 -0.00002 -0.00002 2.83888 R6 2.05671 0.00000 0.00000 0.00000 0.00000 2.05672 R7 2.63722 0.00000 0.00000 0.00003 0.00003 2.63724 R8 2.63823 0.00000 0.00000 0.00002 0.00002 2.63825 R9 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R10 2.64471 0.00000 0.00000 -0.00002 -0.00002 2.64469 R11 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R12 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R13 3.17336 -0.00004 0.00000 -0.00022 -0.00022 3.17314 R14 2.70752 0.00000 0.00000 0.00003 0.00003 2.70755 R15 2.76836 0.00000 0.00000 0.00002 0.00002 2.76838 R16 3.47975 0.00001 0.00000 0.00010 0.00010 3.47985 R17 2.09202 0.00000 0.00000 -0.00002 -0.00002 2.09201 R18 2.09523 0.00000 0.00000 0.00002 0.00002 2.09525 R19 2.10316 -0.00001 0.00000 -0.00002 -0.00002 2.10314 R20 2.08991 -0.00001 0.00000 -0.00007 -0.00007 2.08984 A1 2.08224 0.00000 0.00000 0.00002 0.00002 2.08226 A2 2.10398 -0.00001 0.00000 -0.00007 -0.00007 2.10391 A3 2.09655 0.00000 0.00000 0.00005 0.00005 2.09660 A4 2.09512 0.00000 0.00000 -0.00002 -0.00002 2.09510 A5 2.08058 0.00000 0.00000 0.00000 0.00000 2.08057 A6 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A7 2.09365 0.00000 0.00000 0.00002 0.00002 2.09368 A8 2.09961 0.00000 0.00000 -0.00001 -0.00001 2.09960 A9 2.08989 0.00000 0.00000 -0.00001 -0.00001 2.08987 A10 2.09842 0.00000 0.00000 0.00001 0.00001 2.09843 A11 2.09333 0.00000 0.00000 0.00001 0.00001 2.09334 A12 2.09143 0.00000 0.00000 -0.00002 -0.00002 2.09141 A13 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A14 2.09526 0.00000 0.00000 -0.00003 -0.00003 2.09523 A15 2.09526 0.00000 0.00000 0.00002 0.00002 2.09528 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09226 0.00000 0.00000 -0.00002 -0.00002 2.09224 A18 2.09277 0.00000 0.00000 0.00003 0.00003 2.09280 A19 2.08407 0.00000 0.00000 0.00006 0.00006 2.08414 A20 1.91195 0.00000 0.00000 0.00010 0.00010 1.91205 A21 1.77651 0.00001 0.00000 -0.00005 -0.00005 1.77646 A22 1.80196 -0.00001 0.00000 -0.00008 -0.00008 1.80188 A23 1.90111 0.00000 0.00000 -0.00006 -0.00006 1.90105 A24 1.96470 0.00000 0.00000 0.00006 0.00006 1.96476 A25 1.97789 0.00000 0.00000 -0.00001 -0.00001 1.97787 A26 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A27 1.90224 0.00000 0.00000 -0.00001 -0.00001 1.90223 A28 1.98128 0.00000 0.00000 -0.00011 -0.00011 1.98117 A29 1.91817 0.00000 0.00000 -0.00001 -0.00001 1.91816 A30 1.96176 0.00000 0.00000 0.00008 0.00008 1.96184 A31 1.89521 0.00000 0.00000 -0.00010 -0.00010 1.89511 A32 1.87172 0.00000 0.00000 0.00008 0.00008 1.87180 A33 1.82823 0.00000 0.00000 0.00006 0.00006 1.82830 A34 3.86581 0.00000 0.00000 0.00001 0.00001 3.86581 A35 2.12836 0.00000 0.00000 0.00004 0.00004 2.12839 D1 0.01432 0.00000 0.00000 0.00024 0.00024 0.01456 D2 -3.08845 0.00000 0.00000 0.00040 0.00040 -3.08805 D3 -3.09616 0.00000 0.00000 0.00029 0.00029 -3.09587 D4 0.08425 0.00000 0.00000 0.00045 0.00045 0.08471 D5 3.13353 0.00000 0.00000 -0.00020 -0.00020 3.13333 D6 -0.01679 0.00000 0.00000 -0.00021 -0.00021 -0.01700 D7 -0.03904 0.00000 0.00000 -0.00026 -0.00026 -0.03930 D8 3.09383 0.00000 0.00000 -0.00027 -0.00027 3.09356 D9 -0.70753 0.00000 0.00000 -0.00046 -0.00046 -0.70799 D10 1.41867 0.00000 0.00000 -0.00067 -0.00067 1.41800 D11 -2.83578 0.00000 0.00000 -0.00054 -0.00054 -2.83632 D12 2.46542 0.00000 0.00000 -0.00040 -0.00040 2.46502 D13 -1.69156 0.00000 0.00000 -0.00061 -0.00061 -1.69218 D14 0.33718 0.00000 0.00000 -0.00049 -0.00049 0.33669 D15 0.00059 0.00000 0.00000 -0.00008 -0.00008 0.00051 D16 -3.13879 0.00000 0.00000 -0.00007 -0.00007 -3.13886 D17 3.10277 0.00000 0.00000 -0.00025 -0.00025 3.10252 D18 -0.03661 0.00000 0.00000 -0.00024 -0.00024 -0.03685 D19 0.84019 0.00000 0.00000 -0.00021 -0.00021 0.83997 D20 -1.28817 0.00000 0.00000 -0.00025 -0.00025 -1.28842 D21 2.82625 0.00000 0.00000 -0.00028 -0.00028 2.82597 D22 -2.26232 0.00000 0.00000 -0.00005 -0.00005 -2.26237 D23 1.89251 0.00000 0.00000 -0.00008 -0.00008 1.89243 D24 -0.27626 0.00000 0.00000 -0.00011 -0.00011 -0.27637 D25 0.00433 0.00000 0.00000 0.00003 0.00003 0.00436 D26 -3.13579 0.00000 0.00000 0.00005 0.00005 -3.13574 D27 3.13722 0.00000 0.00000 0.00002 0.00002 3.13724 D28 -0.00290 0.00000 0.00000 0.00004 0.00004 -0.00286 D29 -0.01318 0.00000 0.00000 -0.00011 -0.00011 -0.01328 D30 3.13436 0.00000 0.00000 -0.00013 -0.00013 3.13424 D31 3.12620 0.00000 0.00000 -0.00011 -0.00011 3.12609 D32 -0.00944 0.00000 0.00000 -0.00013 -0.00013 -0.00957 D33 0.01074 0.00000 0.00000 0.00013 0.00013 0.01087 D34 -3.13232 0.00000 0.00000 0.00011 0.00011 -3.13221 D35 -3.13680 0.00000 0.00000 0.00015 0.00015 -3.13665 D36 0.00332 0.00000 0.00000 0.00013 0.00013 0.00345 D37 -1.43351 0.00001 0.00000 0.00015 0.00015 -1.43336 D38 0.46560 0.00000 0.00000 0.00006 0.00006 0.46567 D39 -1.10359 0.00000 0.00000 -0.00010 -0.00010 -1.10369 D40 3.07669 0.00000 0.00000 -0.00005 -0.00005 3.07664 D41 0.41568 0.00000 0.00000 0.00019 0.00019 0.41588 D42 -1.72325 0.00000 0.00000 0.00035 0.00035 -1.72290 D43 2.59326 0.00000 0.00000 0.00029 0.00029 2.59355 D44 2.39825 0.00000 0.00000 0.00025 0.00025 2.39850 D45 0.25932 0.00000 0.00000 0.00041 0.00041 0.25973 D46 -1.70736 0.00000 0.00000 0.00034 0.00034 -1.70701 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001283 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-1.587861D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4085 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4055 -DE/DX = 0.0 ! ! R3 R(1,17) 1.4836 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,14) 1.5023 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0884 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3956 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3995 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6793 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4328 -DE/DX = 0.0 ! ! R15 R(12,13) 1.465 -DE/DX = 0.0 ! ! R16 R(12,17) 1.8414 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1071 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1087 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1129 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.3034 -DE/DX = 0.0 ! ! A2 A(2,1,17) 120.5492 -DE/DX = 0.0 ! ! A3 A(4,1,17) 120.1233 -DE/DX = 0.0 ! ! A4 A(1,2,5) 120.0417 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.2082 -DE/DX = 0.0 ! ! A6 A(5,2,14) 120.7121 -DE/DX = 0.0 ! ! A7 A(1,4,3) 119.9576 -DE/DX = 0.0 ! ! A8 A(1,4,7) 120.299 -DE/DX = 0.0 ! ! A9 A(3,4,7) 119.7416 -DE/DX = 0.0 ! ! A10 A(2,5,6) 120.2309 -DE/DX = 0.0 ! ! A11 A(2,5,8) 119.939 -DE/DX = 0.0 ! ! A12 A(6,5,8) 119.83 -DE/DX = 0.0 ! ! A13 A(5,6,7) 119.9 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.0494 -DE/DX = 0.0 ! ! A15 A(7,6,9) 120.0497 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.2152 -DE/DX = 0.0 ! ! A17 A(4,7,10) 119.8778 -DE/DX = 0.0 ! ! A18 A(6,7,10) 119.907 -DE/DX = 0.0 ! ! A19 A(12,11,14) 119.4086 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.5466 -DE/DX = 0.0 ! ! A21 A(11,12,17) 101.7864 -DE/DX = 0.0 ! ! A22 A(13,12,17) 103.2449 -DE/DX = 0.0 ! ! A23 A(2,14,11) 108.9256 -DE/DX = 0.0 ! ! A24 A(2,14,15) 112.5688 -DE/DX = 0.0 ! ! A25 A(2,14,16) 113.3246 -DE/DX = 0.0 ! ! A26 A(11,14,16) 102.8274 -DE/DX = 0.0 ! ! A27 A(15,14,16) 108.9905 -DE/DX = 0.0 ! ! A28 A(1,17,12) 113.5192 -DE/DX = 0.0 ! ! A29 A(1,17,18) 109.9028 -DE/DX = 0.0 ! ! A30 A(1,17,19) 112.4006 -DE/DX = 0.0 ! ! A31 A(12,17,18) 108.5877 -DE/DX = 0.0 ! ! A32 A(12,17,19) 107.2416 -DE/DX = 0.0 ! ! A33 A(18,17,19) 104.7499 -DE/DX = 0.0 ! ! A34 L(11,14,15,2,-1) 221.4944 -DE/DX = 0.0 ! ! A35 L(11,14,15,2,-2) 121.9459 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.8206 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -176.9552 -DE/DX = 0.0 ! ! D3 D(17,1,2,5) -177.397 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 4.8272 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 179.538 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -0.9619 -DE/DX = 0.0 ! ! D7 D(17,1,4,3) -2.2366 -DE/DX = 0.0 ! ! D8 D(17,1,4,7) 177.2635 -DE/DX = 0.0 ! ! D9 D(2,1,17,12) -40.5386 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 81.2836 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -162.4782 -DE/DX = 0.0 ! ! D12 D(4,1,17,12) 141.2584 -DE/DX = 0.0 ! ! D13 D(4,1,17,18) -96.9194 -DE/DX = 0.0 ! ! D14 D(4,1,17,19) 19.3188 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) 0.0337 -DE/DX = 0.0 ! ! D16 D(1,2,5,8) -179.8393 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 177.7755 -DE/DX = 0.0 ! ! D18 D(14,2,5,8) -2.0974 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) 48.1392 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -73.8067 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) 161.932 -DE/DX = 0.0 ! ! D22 D(5,2,14,11) -129.6213 -DE/DX = 0.0 ! ! D23 D(5,2,14,15) 108.4328 -DE/DX = 0.0 ! ! D24 D(5,2,14,16) -15.8284 -DE/DX = 0.0 ! ! D25 D(1,4,7,6) 0.2482 -DE/DX = 0.0 ! ! D26 D(1,4,7,10) -179.6675 -DE/DX = 0.0 ! ! D27 D(3,4,7,6) 179.7494 -DE/DX = 0.0 ! ! D28 D(3,4,7,10) -0.1663 -DE/DX = 0.0 ! ! D29 D(2,5,6,7) -0.755 -DE/DX = 0.0 ! ! D30 D(2,5,6,9) 179.5858 -DE/DX = 0.0 ! ! D31 D(8,5,6,7) 179.1181 -DE/DX = 0.0 ! ! D32 D(8,5,6,9) -0.5411 -DE/DX = 0.0 ! ! D33 D(5,6,7,4) 0.6154 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) -179.4688 -DE/DX = 0.0 ! ! D35 D(9,6,7,4) -179.7255 -DE/DX = 0.0 ! ! D36 D(9,6,7,10) 0.1903 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) -82.1338 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) 26.677 -DE/DX = 0.0 ! ! D39 D(12,11,14,2) -63.2312 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 176.2811 -DE/DX = 0.0 ! ! D41 D(11,12,17,1) 23.8168 -DE/DX = 0.0 ! ! D42 D(11,12,17,18) -98.7349 -DE/DX = 0.0 ! ! D43 D(11,12,17,19) 148.5829 -DE/DX = 0.0 ! ! D44 D(13,12,17,1) 137.4096 -DE/DX = 0.0 ! ! D45 D(13,12,17,18) 14.8579 -DE/DX = 0.0 ! ! 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ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 14:02:01 2017.