Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040913/Gau-45625.inp" -scrdir="/home/scan-user-1/run/10040913/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 45626. 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: ES64L-G09RevD.01 24-Apr-2013 16-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.485557.cx1/rwf -------------------------------------------------------- # 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 -2.2479 -1.36555 0. C -0.85274 -1.36555 0. C -0.1552 -0.1578 0. C -0.85286 1.05071 -0.0012 C -2.24768 1.05064 -0.00168 C -2.94528 -0.15757 -0.00068 H -2.79766 -2.31786 0.00045 H -0.30266 2.00286 -0.00126 H -2.7978 2.00292 -0.00263 H -4.04489 -0.15739 -0.00086 O 2.07156 -1.90149 0.01945 C -0.02114 -3.10924 0.01945 H -0.20911 -3.68794 0.89961 H -0.21311 -3.70614 -0.84759 C 1.37391 -0.69298 0.01825 H 2.38582 -0.96626 0.2333 H 1.32204 0.35775 -0.17709 O 1.26509 -2.39801 -1.31316 S 1.37402 -3.10924 0.01945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,12) 1.9319 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,15) 1.6202 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,8) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,9) 1.0998 estimate D2E/DX2 ! ! R12 R(6,10) 1.0996 estimate D2E/DX2 ! ! R13 R(11,15) 1.3954 estimate D2E/DX2 ! ! R14 R(11,19) 1.3947 estimate D2E/DX2 ! ! R15 R(12,13) 1.07 estimate D2E/DX2 ! ! R16 R(12,14) 1.07 estimate D2E/DX2 ! ! R17 R(12,19) 1.3952 estimate D2E/DX2 ! ! R18 R(15,16) 1.07 estimate D2E/DX2 ! ! R19 R(15,17) 1.07 estimate D2E/DX2 ! ! R20 R(18,19) 1.5145 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,12) 115.4959 estimate D2E/DX2 ! ! A6 A(3,2,12) 124.4921 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,15) 100.7179 estimate D2E/DX2 ! ! A9 A(4,3,15) 139.2839 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A19 A(15,11,19) 119.9942 estimate D2E/DX2 ! ! A20 A(2,12,13) 114.885 estimate D2E/DX2 ! ! A21 A(2,12,14) 114.7147 estimate D2E/DX2 ! ! A22 A(2,12,19) 115.4959 estimate D2E/DX2 ! ! A23 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A24 A(13,12,19) 100.1181 estimate D2E/DX2 ! ! A25 A(14,12,19) 100.3356 estimate D2E/DX2 ! ! A26 A(3,15,11) 139.2839 estimate D2E/DX2 ! ! A27 A(3,15,17) 68.1493 estimate D2E/DX2 ! ! A28 A(11,15,16) 46.0382 estimate D2E/DX2 ! ! A29 A(11,15,17) 151.0272 estimate D2E/DX2 ! ! A30 A(16,15,17) 109.4712 estimate D2E/DX2 ! ! A31 A(11,19,12) 120.0086 estimate D2E/DX2 ! ! A32 A(11,19,18) 68.2408 estimate D2E/DX2 ! ! A33 A(12,19,18) 85.8754 estimate D2E/DX2 ! ! A34 L(3,15,16,11,-1) 185.3221 estimate D2E/DX2 ! ! A35 L(3,15,16,11,-2) 195.2309 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 179.3932 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,12) -0.6121 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,15) 179.343 estimate D2E/DX2 ! ! D11 D(12,2,3,4) -179.3569 estimate D2E/DX2 ! ! D12 D(12,2,3,15) 0.043 estimate D2E/DX2 ! ! D13 D(1,2,12,13) -64.1661 estimate D2E/DX2 ! ! D14 D(1,2,12,14) 64.0041 estimate D2E/DX2 ! ! D15 D(1,2,12,19) 180.0 estimate D2E/DX2 ! ! D16 D(3,2,12,13) 115.1623 estimate D2E/DX2 ! ! D17 D(3,2,12,14) -116.6674 estimate D2E/DX2 ! ! D18 D(3,2,12,19) -0.6716 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D20 D(2,3,4,8) -179.9964 estimate D2E/DX2 ! ! D21 D(15,3,4,5) -179.0618 estimate D2E/DX2 ! ! D22 D(15,3,4,8) 0.9076 estimate D2E/DX2 ! ! D23 D(2,3,15,11) 0.7969 estimate D2E/DX2 ! ! D24 D(2,3,15,17) 169.0413 estimate D2E/DX2 ! ! D25 D(4,3,15,11) 180.0 estimate D2E/DX2 ! ! D26 D(4,3,15,17) -11.7555 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D28 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D29 D(8,4,5,6) -179.9563 estimate D2E/DX2 ! ! D30 D(8,4,5,9) 0.0311 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D32 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D33 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D34 D(9,5,6,10) 0.0007 estimate D2E/DX2 ! ! D35 D(19,11,15,3) -0.904 estimate D2E/DX2 ! ! D36 D(19,11,15,16) 163.8651 estimate D2E/DX2 ! ! D37 D(19,11,15,17) -157.9257 estimate D2E/DX2 ! ! D38 D(15,11,19,12) -0.0568 estimate D2E/DX2 ! ! D39 D(15,11,19,18) 71.2828 estimate D2E/DX2 ! ! D40 D(2,12,19,11) 0.6392 estimate D2E/DX2 ! ! D41 D(2,12,19,18) -61.2712 estimate D2E/DX2 ! ! D42 D(13,12,19,11) -123.3244 estimate D2E/DX2 ! ! D43 D(13,12,19,18) 174.7652 estimate D2E/DX2 ! ! D44 D(14,12,19,11) 124.5444 estimate D2E/DX2 ! ! D45 D(14,12,19,18) 62.634 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 110 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.247899 -1.365546 0.000000 2 6 0 -0.852739 -1.365546 0.000000 3 6 0 -0.155201 -0.157795 0.000000 4 6 0 -0.852855 1.050714 -0.001199 5 6 0 -2.247680 1.050636 -0.001678 6 6 0 -2.945281 -0.157570 -0.000682 7 1 0 -2.797658 -2.317863 0.000450 8 1 0 -0.302655 2.002857 -0.001258 9 1 0 -2.797802 2.002917 -0.002631 10 1 0 -4.044885 -0.157387 -0.000862 11 8 0 2.071559 -1.901493 0.019453 12 6 0 -0.021139 -3.109244 0.019453 13 1 0 -0.209113 -3.687937 0.899612 14 1 0 -0.213112 -3.706136 -0.847591 15 6 0 1.373905 -0.692984 0.018254 16 1 0 2.385823 -0.966259 0.233295 17 1 0 1.322039 0.357754 -0.177094 18 8 0 1.265094 -2.398006 -1.313158 19 16 0 1.374021 -3.109244 0.019453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 3.889745 3.413024 2.165678 1.099680 2.165606 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 O 4.352624 2.973069 2.828307 4.155496 5.231762 12 C 2.828307 1.931947 2.954556 4.242337 4.718319 13 H 3.218610 2.572363 3.643365 4.866279 5.236616 14 H 3.215141 2.570194 3.648628 4.873733 5.242320 15 C 3.683767 2.326074 1.620162 2.828307 4.019513 16 H 4.656741 3.271413 2.676723 3.822591 5.058896 17 H 3.968070 2.780429 1.574608 2.289388 3.640570 18 O 3.889920 2.697327 2.959758 4.254481 5.094378 19 S 4.019847 2.828307 3.324146 4.718543 5.515593 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.413344 4.989355 0.000000 9 H 2.165516 4.320781 2.495147 0.000000 10 H 1.099604 2.494641 4.320988 2.494420 0.000000 11 O 5.311342 4.887024 4.569603 6.241441 6.360284 12 C 4.154924 2.887162 5.119888 5.817605 4.990431 13 H 4.556384 3.063684 5.762417 6.316737 5.290442 14 H 4.557886 3.053908 5.772079 6.323596 5.290847 15 C 4.352286 4.476884 3.174711 4.967037 5.445229 16 H 5.397166 5.361859 4.012304 5.978431 6.485608 17 H 4.301941 4.915521 2.318817 4.439605 5.394470 18 O 4.946656 4.270590 4.852475 6.131291 5.910869 19 S 5.231554 4.246122 5.380078 6.598392 6.170771 11 12 13 14 15 11 O 0.000000 12 C 2.416205 0.000000 13 H 3.027793 1.070000 0.000000 14 H 3.037800 1.070000 1.747303 0.000000 15 C 1.395427 2.790065 3.500355 3.513887 0.000000 16 H 1.009530 3.229795 3.819057 3.928066 1.070000 17 H 2.388432 3.723282 4.457727 4.395618 1.070000 18 O 1.634860 1.983962 2.955260 2.028065 2.166010 19 S 1.394712 1.395160 1.901547 1.904478 2.416260 16 17 18 19 16 H 0.000000 17 H 1.747303 0.000000 18 O 2.386933 2.981291 0.000000 19 S 2.379465 3.472953 1.514456 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.661355 -1.420971 -0.022041 2 6 0 0.598064 -0.519488 -0.078712 3 6 0 0.846363 0.852944 -0.078129 4 6 0 2.158412 1.324460 -0.019659 5 6 0 3.221375 0.423137 0.037475 6 6 0 2.972876 -0.949691 0.035890 7 1 0 1.465398 -2.502980 -0.022960 8 1 0 2.353938 2.406617 -0.019152 9 1 0 4.255535 0.794434 0.083573 10 1 0 3.811025 -1.660059 0.080740 11 8 0 -1.975813 0.960876 -0.229759 12 6 0 -1.160821 -1.313039 -0.173671 13 1 0 -1.350354 -1.883165 -1.059071 14 1 0 -1.440252 -1.885690 0.685916 15 6 0 -0.663765 1.432392 -0.171289 16 1 0 -1.601453 1.875971 -0.433737 17 1 0 0.045206 2.202328 0.051106 18 8 0 -1.743736 0.071494 1.122241 19 16 0 -2.224112 -0.411555 -0.230342 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6275302 0.7267306 0.6038223 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4605945482 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) = 0.709079759869 A.U. after 25 cycles NFock= 24 Conv=0.71D-08 -V/T= 1.0204 ********************************************************************** 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 -- -1.35410 -1.18316 -1.09875 -1.00032 -0.96077 Alpha occ. eigenvalues -- -0.93556 -0.89790 -0.80834 -0.77383 -0.69869 Alpha occ. eigenvalues -- -0.65733 -0.63434 -0.60151 -0.59558 -0.56574 Alpha occ. eigenvalues -- -0.55666 -0.54522 -0.50543 -0.49296 -0.48004 Alpha occ. eigenvalues -- -0.45600 -0.43933 -0.38730 -0.36898 -0.36005 Alpha occ. eigenvalues -- -0.35457 -0.33210 -0.30539 -0.26289 Alpha virt. eigenvalues -- 0.00833 0.00991 0.01820 0.04225 0.04825 Alpha virt. eigenvalues -- 0.09524 0.10043 0.10577 0.12817 0.16779 Alpha virt. eigenvalues -- 0.16921 0.17461 0.18257 0.18403 0.18972 Alpha virt. eigenvalues -- 0.20071 0.20570 0.21076 0.21212 0.22282 Alpha virt. eigenvalues -- 0.22728 0.22914 0.25076 0.29457 0.30019 Alpha virt. eigenvalues -- 0.30536 0.31819 0.34946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.210201 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.785369 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.913536 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.216523 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.115016 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164977 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839097 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838272 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850660 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848226 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.350689 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.764142 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.821374 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.743470 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.660729 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.599844 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.718366 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.871099 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.688409 Mulliken charges: 1 1 C -0.210201 2 C 0.214631 3 C 0.086464 4 C -0.216523 5 C -0.115016 6 C -0.164977 7 H 0.160903 8 H 0.161728 9 H 0.149340 10 H 0.151774 11 O -0.350689 12 C -0.764142 13 H 0.178626 14 H 0.256530 15 C -0.660729 16 H 0.400156 17 H 0.281634 18 O -0.871099 19 S 1.311591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049298 2 C 0.214631 3 C 0.086464 4 C -0.054796 5 C 0.034324 6 C -0.013202 11 O 0.049466 12 C -0.328986 15 C -0.379095 18 O -0.871099 19 S 1.311591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7965 Y= -2.0633 Z= -4.0270 Tot= 4.5944 N-N= 3.514605945482D+02 E-N=-6.295867732558D+02 KE=-3.469056375517D+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 0.009125610 -0.027363812 -0.000836237 2 6 -0.016582177 -0.063804740 0.000418962 3 6 0.027205522 -0.104915646 0.009548899 4 6 0.018859995 0.008896417 0.001412842 5 6 -0.003514709 0.003755200 0.000254007 6 6 -0.007484072 0.003274606 0.000316063 7 1 0.002336303 0.004605515 -0.000403327 8 1 -0.002689841 -0.004441554 -0.000010308 9 1 0.003498651 -0.004510503 -0.000126752 10 1 0.005923834 -0.000751869 -0.000043007 11 8 0.182398125 0.077551268 0.127702857 12 6 -0.356683701 0.033978450 0.090187350 13 1 -0.056995702 -0.011221312 0.033118664 14 1 -0.055799475 -0.014028907 -0.031455487 15 6 -0.198629068 0.190384157 0.027023069 16 1 0.164532652 0.102581572 0.079008797 17 1 0.071479386 0.021067919 -0.043225624 18 8 -0.028421490 -0.043642322 -0.268753726 19 16 0.241440156 -0.171414439 -0.024137041 ------------------------------------------------------------------- Cartesian Forces: Max 0.356683701 RMS 0.094537794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.396884864 RMS 0.075695990 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00834 0.01070 0.01146 0.01520 0.01705 Eigenvalues --- 0.01863 0.02153 0.02153 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.04742 0.05780 0.06381 Eigenvalues --- 0.08726 0.09329 0.11166 0.12151 0.12329 Eigenvalues --- 0.15469 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19387 0.20823 0.22000 0.22448 0.22678 Eigenvalues --- 0.23873 0.24548 0.24995 0.33709 0.33718 Eigenvalues --- 0.33725 0.33726 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.41045 0.42171 0.44864 0.46090 Eigenvalues --- 0.46413 0.46454 0.46475 0.72082 1.18908 Eigenvalues --- 1.22527 RFO step: Lambda=-5.37183935D-01 EMin= 8.33975303D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.06049177 RMS(Int)= 0.00176217 Iteration 2 RMS(Cart)= 0.00193891 RMS(Int)= 0.00027277 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00027274 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.01143 0.00000 -0.00558 -0.00558 2.63089 R2 2.63584 -0.00316 0.00000 -0.00061 -0.00068 2.63517 R3 2.07796 -0.00516 0.00000 -0.00267 -0.00267 2.07529 R4 2.63562 0.06269 0.00000 0.02134 0.02158 2.65720 R5 3.65085 -0.08804 0.00000 -0.06242 -0.06262 3.58823 R6 2.63697 0.00125 0.00000 -0.00025 -0.00019 2.63679 R7 3.06166 -0.00651 0.00000 -0.01043 -0.01002 3.05164 R8 2.63584 0.00154 0.00000 0.00110 0.00111 2.63695 R9 2.07809 -0.00519 0.00000 -0.00269 -0.00269 2.07540 R10 2.63643 -0.00459 0.00000 -0.00086 -0.00092 2.63551 R11 2.07825 -0.00566 0.00000 -0.00293 -0.00293 2.07531 R12 2.07795 -0.00592 0.00000 -0.00307 -0.00307 2.07488 R13 2.63697 0.16508 0.00000 0.07425 0.07448 2.71145 R14 2.63562 0.32496 0.00000 0.08544 0.08525 2.72087 R15 2.02201 0.04332 0.00000 0.02160 0.02160 2.04361 R16 2.02201 0.04333 0.00000 0.02160 0.02160 2.04361 R17 2.63647 0.39688 0.00000 0.10410 0.10368 2.74015 R18 2.02201 0.14528 0.00000 0.07244 0.07244 2.09444 R19 2.02201 0.02512 0.00000 0.01252 0.01252 2.03453 R20 2.86191 0.21803 0.00000 0.07859 0.07859 2.94050 A1 2.09437 0.00204 0.00000 -0.00122 -0.00122 2.09315 A2 2.09435 -0.00073 0.00000 0.00080 0.00080 2.09514 A3 2.09447 -0.00131 0.00000 0.00042 0.00042 2.09489 A4 2.09455 0.01231 0.00000 0.00842 0.00849 2.10304 A5 2.01578 -0.05954 0.00000 -0.02553 -0.02564 1.99015 A6 2.17280 0.04718 0.00000 0.01707 0.01710 2.18989 A7 2.09429 -0.03524 0.00000 -0.01507 -0.01527 2.07903 A8 1.75786 0.14129 0.00000 0.06266 0.06329 1.82115 A9 2.43096 -0.10620 0.00000 -0.04769 -0.04817 2.38279 A10 2.09429 0.01622 0.00000 0.00616 0.00631 2.10060 A11 2.09407 -0.00800 0.00000 -0.00301 -0.00308 2.09099 A12 2.09483 -0.00822 0.00000 -0.00316 -0.00323 2.09160 A13 2.09448 0.00622 0.00000 0.00290 0.00292 2.09740 A14 2.09459 -0.00391 0.00000 -0.00197 -0.00199 2.09261 A15 2.09411 -0.00230 0.00000 -0.00093 -0.00094 2.09317 A16 2.09440 -0.00156 0.00000 -0.00120 -0.00125 2.09315 A17 2.09453 0.00000 0.00000 0.00009 0.00012 2.09465 A18 2.09426 0.00156 0.00000 0.00111 0.00113 2.09539 A19 2.09429 -0.02400 0.00000 -0.00318 -0.00329 2.09100 A20 2.00512 -0.03166 0.00000 -0.02395 -0.02353 1.98159 A21 2.00215 0.00358 0.00000 -0.00310 -0.00278 1.99937 A22 2.01578 -0.07282 0.00000 -0.03225 -0.03300 1.98279 A23 1.91063 -0.00442 0.00000 -0.00226 -0.00325 1.90738 A24 1.74739 0.07996 0.00000 0.04832 0.04830 1.79569 A25 1.75119 0.04198 0.00000 0.02467 0.02478 1.77597 A26 2.43096 -0.10422 0.00000 -0.06945 -0.06913 2.36183 A27 1.18943 0.08436 0.00000 0.05453 0.05440 1.24383 A28 0.80352 0.14942 0.00000 0.10144 0.10149 0.90501 A29 2.63592 0.01235 0.00000 0.00910 0.00858 2.64450 A30 1.91063 -0.11282 0.00000 -0.07368 -0.07321 1.83742 A31 2.09455 0.01200 0.00000 0.02473 0.02358 2.11813 A32 1.19103 0.14722 0.00000 0.10331 0.10290 1.29393 A33 1.49881 0.00482 0.00000 0.01382 0.01392 1.51273 A34 3.23448 0.04521 0.00000 0.03199 0.03237 3.26685 A35 3.40742 0.03498 0.00000 0.02788 0.02772 3.43514 D1 0.00056 0.00605 0.00000 0.00460 0.00452 0.00509 D2 3.13100 0.00092 0.00000 0.00102 0.00095 3.13195 D3 -3.14112 0.00293 0.00000 0.00216 0.00214 -3.13898 D4 -0.01068 -0.00220 0.00000 -0.00142 -0.00143 -0.01211 D5 0.00026 -0.00255 0.00000 -0.00184 -0.00179 -0.00153 D6 3.14140 -0.00225 0.00000 -0.00171 -0.00167 3.13973 D7 -3.14124 0.00058 0.00000 0.00060 0.00059 -3.14065 D8 -0.00010 0.00087 0.00000 0.00073 0.00071 0.00061 D9 -0.00099 -0.00498 0.00000 -0.00393 -0.00387 -0.00486 D10 3.13013 -0.01609 0.00000 -0.01168 -0.01193 3.11819 D11 -3.13037 0.00139 0.00000 0.00028 0.00043 -3.12993 D12 0.00075 -0.00973 0.00000 -0.00748 -0.00763 -0.00688 D13 -1.11991 0.00420 0.00000 0.00444 0.00443 -1.11548 D14 1.11708 -0.02890 0.00000 -0.02456 -0.02442 1.09267 D15 3.14159 -0.02439 0.00000 -0.01798 -0.01795 3.12364 D16 2.00996 -0.00149 0.00000 0.00060 0.00056 2.01053 D17 -2.03623 -0.03459 0.00000 -0.02840 -0.02828 -2.06451 D18 -0.01172 -0.03008 0.00000 -0.02182 -0.02181 -0.03353 D19 0.00060 0.00041 0.00000 0.00051 0.00051 0.00111 D20 -3.14153 -0.00268 0.00000 -0.00190 -0.00184 3.13981 D21 -3.12522 0.01479 0.00000 0.01113 0.01084 -3.11438 D22 0.01584 0.01170 0.00000 0.00872 0.00849 0.02433 D23 0.01391 0.02257 0.00000 0.01696 0.01689 0.03080 D24 2.95033 0.01283 0.00000 0.00754 0.00752 2.95785 D25 3.14159 0.00924 0.00000 0.00731 0.00725 -3.13434 D26 -0.20517 -0.00050 0.00000 -0.00210 -0.00211 -0.20728 D27 0.00023 0.00308 0.00000 0.00224 0.00218 0.00241 D28 -3.14158 -0.00026 0.00000 -0.00026 -0.00025 3.14135 D29 -3.14083 0.00617 0.00000 0.00465 0.00453 -3.13630 D30 0.00054 0.00283 0.00000 0.00215 0.00210 0.00264 D31 -0.00066 -0.00202 0.00000 -0.00158 -0.00155 -0.00221 D32 3.14138 -0.00232 0.00000 -0.00171 -0.00167 3.13972 D33 3.14116 0.00131 0.00000 0.00091 0.00088 -3.14114 D34 0.00001 0.00102 0.00000 0.00079 0.00077 0.00078 D35 -0.01578 0.01220 0.00000 0.00784 0.00764 -0.00814 D36 2.85998 -0.02277 0.00000 -0.02004 -0.02008 2.83990 D37 -2.75632 0.05583 0.00000 0.04327 0.04311 -2.71321 D38 -0.00099 -0.06069 0.00000 -0.04381 -0.04383 -0.04482 D39 1.24412 0.04781 0.00000 0.03594 0.03555 1.27966 D40 0.01116 0.06546 0.00000 0.04770 0.04769 0.05885 D41 -1.06938 -0.11264 0.00000 -0.07816 -0.07850 -1.14788 D42 -2.15242 0.08790 0.00000 0.06088 0.06166 -2.09076 D43 3.05023 -0.09020 0.00000 -0.06498 -0.06453 2.98570 D44 2.17371 0.05980 0.00000 0.04365 0.04331 2.21702 D45 1.09317 -0.11830 0.00000 -0.08220 -0.08288 1.01029 Item Value Threshold Converged? Maximum Force 0.396885 0.000450 NO RMS Force 0.075696 0.000300 NO Maximum Displacement 0.275364 0.001800 NO RMS Displacement 0.060788 0.001200 NO Predicted change in Energy=-2.215232D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.244754 -1.384461 0.002368 2 6 0 -0.852552 -1.385239 -0.000175 3 6 0 -0.138304 -0.174019 0.001130 4 6 0 -0.843395 1.030050 -0.000915 5 6 0 -2.238805 1.030107 -0.002879 6 6 0 -2.939812 -0.175561 0.000089 7 1 0 -2.795093 -2.334807 0.003811 8 1 0 -0.296891 1.982673 0.001771 9 1 0 -2.786167 1.982186 -0.004247 10 1 0 -4.037788 -0.173301 0.000319 11 8 0 2.111411 -1.876914 0.027885 12 6 0 -0.080347 -3.119818 0.020223 13 1 0 -0.301394 -3.680408 0.918205 14 1 0 -0.312649 -3.725377 -0.845125 15 6 0 1.412263 -0.623951 0.033939 16 1 0 2.467301 -0.820543 0.310787 17 1 0 1.363092 0.433259 -0.163581 18 8 0 1.248902 -2.501667 -1.433383 19 16 0 1.369404 -3.110342 -0.006403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392205 0.000000 3 C 2.429466 1.406132 0.000000 4 C 2.791716 2.415306 1.395327 0.000000 5 C 2.414582 2.784888 2.421165 1.395411 0.000000 6 C 1.394471 2.412462 2.801508 2.418359 1.394653 7 H 1.098195 2.162213 3.424550 3.889911 3.410594 8 H 3.889957 3.413443 2.162514 1.098255 2.162968 9 H 3.409910 3.883097 3.414737 2.163548 1.098209 10 H 2.163766 3.408009 3.899484 3.413532 2.164380 11 O 4.383986 3.004598 2.821663 4.145135 5.232217 12 C 2.774246 1.898811 2.946431 4.219490 4.677751 13 H 3.144325 2.532785 3.628001 4.829799 5.175994 14 H 3.151374 2.545915 3.654954 4.858854 5.199431 15 C 3.735391 2.389583 1.614860 2.797307 4.008436 16 H 4.755690 3.381864 2.702417 3.805596 5.066629 17 H 4.043290 2.871012 1.627914 2.291550 3.654547 18 O 3.938929 2.777878 3.065960 4.347723 5.165643 19 S 4.005107 2.813025 3.300793 4.694609 5.492040 6 7 8 9 10 6 C 0.000000 7 H 2.164093 0.000000 8 H 3.412185 4.988151 0.000000 9 H 2.163215 4.317010 2.489284 0.000000 10 H 1.097978 2.493273 4.317700 2.492529 0.000000 11 O 5.330124 4.927883 4.549396 6.235380 6.380886 12 C 4.104339 2.826015 5.107117 5.775164 4.933934 13 H 4.481979 2.977465 5.736755 6.252199 5.206050 14 H 4.496395 2.969328 5.770556 6.277073 5.216194 15 C 4.375243 4.542002 3.117167 4.941683 5.468754 16 H 5.454302 5.484526 3.948958 5.962673 6.544578 17 H 4.348842 4.998071 2.276745 4.431807 5.437304 18 O 5.001093 4.295029 4.955647 6.199125 5.951964 19 S 5.213667 4.236107 5.358676 6.572870 6.153372 11 12 13 14 15 11 O 0.000000 12 C 2.519657 0.000000 13 H 3.141160 1.081431 0.000000 14 H 3.170967 1.081431 1.763939 0.000000 15 C 1.434838 2.908165 3.613928 3.656080 0.000000 16 H 1.150048 3.444068 4.026593 4.183577 1.108332 17 H 2.435885 3.839486 4.567606 4.535070 1.076627 18 O 1.808188 2.064458 3.053328 2.069289 2.388626 19 S 1.439825 1.450026 1.992847 1.977631 2.487087 16 17 18 19 16 H 0.000000 17 H 1.736756 0.000000 18 O 2.711605 3.199879 0.000000 19 S 2.559134 3.547090 1.556046 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.659642 -1.422561 -0.046875 2 6 0 0.596042 -0.525510 -0.094733 3 6 0 0.830115 0.860782 -0.070018 4 6 0 2.143078 1.326410 0.009081 5 6 0 3.208414 0.426698 0.061525 6 6 0 2.968040 -0.946773 0.032301 7 1 0 1.468430 -2.503753 -0.069095 8 1 0 2.338911 2.406909 0.027414 9 1 0 4.238850 0.801436 0.123454 10 1 0 3.807822 -1.653000 0.071889 11 8 0 -1.981776 1.010078 -0.251024 12 6 0 -1.108495 -1.353165 -0.217299 13 1 0 -1.250806 -1.915703 -1.129872 14 1 0 -1.368579 -1.973927 0.629167 15 6 0 -0.641444 1.516984 -0.178132 16 1 0 -1.558170 2.049604 -0.501129 17 1 0 0.065425 2.291453 0.066119 18 8 0 -1.805970 -0.037310 1.212401 19 16 0 -2.210766 -0.411397 -0.242754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4755377 0.7256824 0.6006075 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 347.9697560050 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.010796 0.002107 -0.001753 Ang= -1.28 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) = 0.501890664911 A.U. after 19 cycles NFock= 18 Conv=0.99D-08 -V/T= 1.0146 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 0.007959875 -0.022982162 -0.001752035 2 6 -0.003457202 -0.065319673 0.000471996 3 6 0.029721323 -0.103659252 0.016667256 4 6 0.018761354 0.007277795 0.001306038 5 6 -0.003787368 0.003165852 -0.000009068 6 6 -0.007198595 0.004361711 0.000287939 7 1 0.001966440 0.003846547 -0.000373707 8 1 -0.002344084 -0.003451405 -0.000108857 9 1 0.002997232 -0.003674351 -0.000168617 10 1 0.004877006 -0.000556175 0.000050807 11 8 0.112997944 0.066838699 0.083330411 12 6 -0.267447339 0.049315832 0.082433025 13 1 -0.045836023 -0.002977332 0.021727466 14 1 -0.045210857 -0.006005273 -0.022579049 15 6 -0.135507740 0.114487443 0.024467253 16 1 0.092393467 0.086592042 0.072097491 17 1 0.063787178 0.017102192 -0.051165695 18 8 -0.009789816 -0.053408462 -0.146743293 19 16 0.185117206 -0.090954030 -0.079939362 ------------------------------------------------------------------- Cartesian Forces: Max 0.267447339 RMS 0.067689336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.300179239 RMS 0.054089256 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.07D-01 DEPred=-2.22D-01 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 5.0454D-01 1.0533D+00 Trust test= 9.35D-01 RLast= 3.51D-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)= 0.12114927 RMS(Int)= 0.00704027 Iteration 2 RMS(Cart)= 0.00817624 RMS(Int)= 0.00163290 Iteration 3 RMS(Cart)= 0.00009350 RMS(Int)= 0.00163134 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00163134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63089 -0.00886 -0.01117 0.00000 -0.01122 2.61967 R2 2.63517 -0.00039 -0.00135 0.00000 -0.00173 2.63344 R3 2.07529 -0.00431 -0.00535 0.00000 -0.00535 2.06994 R4 2.65720 0.03343 0.04316 0.00000 0.04479 2.70199 R5 3.58823 -0.09681 -0.12524 0.00000 -0.12613 3.46210 R6 2.63679 -0.00020 -0.00038 0.00000 -0.00001 2.63678 R7 3.05164 -0.01825 -0.02004 0.00000 -0.01757 3.03408 R8 2.63695 0.00202 0.00222 0.00000 0.00227 2.63922 R9 2.07540 -0.00416 -0.00538 0.00000 -0.00538 2.07002 R10 2.63551 -0.00359 -0.00183 0.00000 -0.00215 2.63336 R11 2.07531 -0.00468 -0.00587 0.00000 -0.00587 2.06945 R12 2.07488 -0.00488 -0.00614 0.00000 -0.00614 2.06873 R13 2.71145 0.09687 0.14895 0.00000 0.15012 2.86157 R14 2.72087 0.22343 0.17050 0.00000 0.16915 2.89002 R15 2.04361 0.02895 0.04320 0.00000 0.04320 2.08681 R16 2.04361 0.03114 0.04320 0.00000 0.04320 2.08681 R17 2.74015 0.30018 0.20736 0.00000 0.20486 2.94501 R18 2.09444 0.09060 0.14487 0.00000 0.14487 2.23932 R19 2.03453 0.02327 0.02504 0.00000 0.02504 2.05957 R20 2.94050 0.11444 0.15719 0.00000 0.15719 3.09769 A1 2.09315 0.00012 -0.00244 0.00000 -0.00245 2.09070 A2 2.09514 0.00017 0.00160 0.00000 0.00159 2.09674 A3 2.09489 -0.00030 0.00084 0.00000 0.00084 2.09573 A4 2.10304 0.01166 0.01699 0.00000 0.01737 2.12041 A5 1.99015 -0.04091 -0.05127 0.00000 -0.05194 1.93821 A6 2.18989 0.02922 0.03419 0.00000 0.03443 2.22432 A7 2.07903 -0.02442 -0.03053 0.00000 -0.03171 2.04732 A8 1.82115 0.10997 0.12659 0.00000 0.13030 1.95145 A9 2.38279 -0.08572 -0.09634 0.00000 -0.09911 2.28368 A10 2.10060 0.01165 0.01261 0.00000 0.01347 2.11407 A11 2.09099 -0.00549 -0.00616 0.00000 -0.00660 2.08438 A12 2.09160 -0.00616 -0.00646 0.00000 -0.00689 2.08471 A13 2.09740 0.00364 0.00585 0.00000 0.00601 2.10341 A14 2.09261 -0.00262 -0.00397 0.00000 -0.00406 2.08855 A15 2.09317 -0.00103 -0.00188 0.00000 -0.00197 2.09121 A16 2.09315 -0.00268 -0.00250 0.00000 -0.00277 2.09037 A17 2.09465 0.00077 0.00023 0.00000 0.00037 2.09502 A18 2.09539 0.00191 0.00226 0.00000 0.00240 2.09779 A19 2.09100 -0.01355 -0.00659 0.00000 -0.00765 2.08335 A20 1.98159 -0.02326 -0.04706 0.00000 -0.04401 1.93758 A21 1.99937 -0.00510 -0.00556 0.00000 -0.00345 1.99592 A22 1.98279 -0.04790 -0.06600 0.00000 -0.07003 1.91275 A23 1.90738 -0.00332 -0.00650 0.00000 -0.01244 1.89494 A24 1.79569 0.05919 0.09659 0.00000 0.09584 1.89152 A25 1.77597 0.03199 0.04956 0.00000 0.04964 1.82561 A26 2.36183 -0.07430 -0.13826 0.00000 -0.13620 2.22563 A27 1.24383 0.07458 0.10879 0.00000 0.10781 1.35164 A28 0.90501 0.11030 0.20299 0.00000 0.20323 1.10824 A29 2.64450 -0.00826 0.01716 0.00000 0.01419 2.65870 A30 1.83742 -0.09006 -0.14642 0.00000 -0.14371 1.69371 A31 2.11813 -0.00609 0.04716 0.00000 0.04014 2.15827 A32 1.29393 0.09194 0.20580 0.00000 0.20291 1.49683 A33 1.51273 0.01609 0.02785 0.00000 0.02654 1.53928 A34 3.26685 0.03600 0.06473 0.00000 0.06703 3.33388 A35 3.43514 0.04188 0.05544 0.00000 0.05483 3.48997 D1 0.00509 0.00384 0.00905 0.00000 0.00862 0.01371 D2 3.13195 0.00243 0.00190 0.00000 0.00148 3.13343 D3 -3.13898 0.00147 0.00429 0.00000 0.00420 -3.13478 D4 -0.01211 0.00006 -0.00286 0.00000 -0.00295 -0.01506 D5 -0.00153 -0.00112 -0.00358 0.00000 -0.00330 -0.00483 D6 3.13973 -0.00142 -0.00335 0.00000 -0.00313 3.13660 D7 -3.14065 0.00125 0.00118 0.00000 0.00112 -3.13953 D8 0.00061 0.00094 0.00142 0.00000 0.00130 0.00191 D9 -0.00486 -0.00374 -0.00774 0.00000 -0.00742 -0.01228 D10 3.11819 -0.01178 -0.02387 0.00000 -0.02543 3.09276 D11 -3.12993 -0.00151 0.00087 0.00000 0.00178 -3.12815 D12 -0.00688 -0.00956 -0.01526 0.00000 -0.01623 -0.02312 D13 -1.11548 0.00660 0.00885 0.00000 0.00893 -1.10655 D14 1.09267 -0.02329 -0.04883 0.00000 -0.04791 1.04476 D15 3.12364 -0.01979 -0.03590 0.00000 -0.03589 3.08775 D16 2.01053 0.00489 0.00113 0.00000 0.00102 2.01154 D17 -2.06451 -0.02500 -0.05656 0.00000 -0.05582 -2.12033 D18 -0.03353 -0.02150 -0.04363 0.00000 -0.04380 -0.07734 D19 0.00111 0.00099 0.00102 0.00000 0.00108 0.00218 D20 3.13981 -0.00120 -0.00368 0.00000 -0.00328 3.13654 D21 -3.11438 0.00922 0.02168 0.00000 0.01984 -3.09454 D22 0.02433 0.00703 0.01698 0.00000 0.01548 0.03981 D23 0.03080 0.01665 0.03378 0.00000 0.03375 0.06454 D24 2.95785 0.00056 0.01505 0.00000 0.01523 2.97308 D25 -3.13434 0.00824 0.01451 0.00000 0.01435 -3.11999 D26 -0.20728 -0.00785 -0.00422 0.00000 -0.00417 -0.21146 D27 0.00241 0.00163 0.00436 0.00000 0.00396 0.00636 D28 3.14135 -0.00037 -0.00051 0.00000 -0.00051 3.14084 D29 -3.13630 0.00382 0.00906 0.00000 0.00831 -3.12799 D30 0.00264 0.00182 0.00419 0.00000 0.00385 0.00649 D31 -0.00221 -0.00160 -0.00310 0.00000 -0.00291 -0.00512 D32 3.13972 -0.00129 -0.00334 0.00000 -0.00309 3.13663 D33 -3.14114 0.00041 0.00177 0.00000 0.00156 -3.13958 D34 0.00078 0.00072 0.00153 0.00000 0.00139 0.00217 D35 -0.00814 0.01309 0.01528 0.00000 0.01491 0.00677 D36 2.83990 -0.02879 -0.04016 0.00000 -0.03992 2.79998 D37 -2.71321 0.05224 0.08623 0.00000 0.08529 -2.62792 D38 -0.04482 -0.04907 -0.08765 0.00000 -0.08817 -0.13299 D39 1.27966 0.03815 0.07109 0.00000 0.07072 1.35039 D40 0.05885 0.05045 0.09539 0.00000 0.09526 0.15411 D41 -1.14788 -0.07321 -0.15700 0.00000 -0.15876 -1.30664 D42 -2.09076 0.06600 0.12332 0.00000 0.12798 -1.96278 D43 2.98570 -0.05766 -0.12906 0.00000 -0.12604 2.85965 D44 2.21702 0.03956 0.08662 0.00000 0.08440 2.30142 D45 1.01029 -0.08410 -0.16577 0.00000 -0.16962 0.84066 Item Value Threshold Converged? Maximum Force 0.300179 0.000450 NO RMS Force 0.054089 0.000300 NO Maximum Displacement 0.591950 0.001800 NO RMS Displacement 0.122943 0.001200 NO Predicted change in Energy=-2.069735D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.235152 -1.423484 0.006193 2 6 0 -0.848916 -1.427801 -0.002030 3 6 0 -0.098195 -0.210912 0.002337 4 6 0 -0.817372 0.984792 0.000015 5 6 0 -2.213977 0.987269 -0.003711 6 6 0 -2.923729 -0.211936 0.002440 7 1 0 -2.787994 -2.369096 0.009074 8 1 0 -0.277209 1.937721 0.008042 9 1 0 -2.754285 1.939802 -0.004753 10 1 0 -4.018425 -0.203818 0.004174 11 8 0 2.187680 -1.825207 0.036072 12 6 0 -0.196022 -3.139450 0.019132 13 1 0 -0.480627 -3.660375 0.950314 14 1 0 -0.510859 -3.757655 -0.840033 15 6 0 1.482535 -0.485414 0.063773 16 1 0 2.592765 -0.507297 0.477445 17 1 0 1.435508 0.584934 -0.136179 18 8 0 1.209167 -2.733653 -1.658819 19 16 0 1.359530 -3.106552 -0.069670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386267 0.000000 3 C 2.457016 1.429832 0.000000 4 C 2.794626 2.412800 1.395324 0.000000 5 C 2.410867 2.774159 2.431503 1.396612 0.000000 6 C 1.393557 2.404828 2.825534 2.422583 1.393513 7 H 1.095365 2.155501 3.448597 3.889987 3.405120 8 H 3.889890 3.413750 2.156085 1.095406 2.157445 9 H 3.403133 3.869262 3.417665 2.159560 1.095104 10 H 2.160475 3.397640 3.920236 3.414609 2.162124 11 O 4.441139 3.062727 2.798627 4.114333 5.223618 12 C 2.665100 1.832065 2.930220 4.170829 4.593743 13 H 2.995564 2.454991 3.597737 4.753319 5.051263 14 H 3.022853 2.498950 3.668688 4.826017 5.110220 15 C 3.834643 2.515569 1.605564 2.730411 3.979642 16 H 4.936624 3.594772 2.748607 3.752772 5.056679 17 H 4.186616 3.047571 1.733437 2.292139 3.673985 18 O 4.043778 2.947186 3.291330 4.548123 5.320015 19 S 3.969913 2.774889 3.242665 4.634960 5.434489 6 7 8 9 10 6 C 0.000000 7 H 2.161436 0.000000 8 H 3.409564 4.985250 0.000000 9 H 2.158412 4.309052 2.477110 0.000000 10 H 1.094727 2.490464 4.310789 2.488621 0.000000 11 O 5.360063 5.005385 4.498454 6.212888 6.414488 12 C 4.001375 2.704046 5.077832 5.687186 4.819639 13 H 4.331159 2.806649 5.680487 6.119122 5.035770 14 H 4.370792 2.799004 5.762910 6.179941 5.064135 15 C 4.415169 4.667833 2.995228 4.882317 5.508485 16 H 5.544779 5.712988 3.799368 5.900148 6.635052 17 H 4.433640 5.156099 2.187289 4.405372 5.512460 18 O 5.118561 4.346501 5.177786 6.347131 6.040971 19 S 5.170136 4.213312 5.303738 6.511019 6.111768 11 12 13 14 15 11 O 0.000000 12 C 2.722050 0.000000 13 H 3.365047 1.104293 0.000000 14 H 3.432788 1.104294 1.793243 0.000000 15 C 1.514279 3.140613 3.836709 3.936756 0.000000 16 H 1.447685 3.862074 4.428459 4.683275 1.184995 17 H 2.530655 4.069035 4.782749 4.810596 1.089880 18 O 2.157641 2.225926 3.243731 2.162749 2.845458 19 S 1.529333 1.558432 2.175607 2.125030 2.627413 16 17 18 19 16 H 0.000000 17 H 1.705504 0.000000 18 O 3.381512 3.658234 0.000000 19 S 2.928537 3.692866 1.639225 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.650507 -1.427270 -0.102605 2 6 0 0.588203 -0.537047 -0.129976 3 6 0 0.794944 0.875290 -0.046424 4 6 0 2.110419 1.323248 0.079229 5 6 0 3.178556 0.424327 0.118599 6 6 0 2.952653 -0.947570 0.025089 7 1 0 1.467016 -2.504758 -0.174553 8 1 0 2.309114 2.398694 0.141280 9 1 0 4.201654 0.802253 0.217066 10 1 0 3.794199 -1.647221 0.051856 11 8 0 -1.983168 1.120019 -0.279907 12 6 0 -1.005860 -1.420251 -0.318053 13 1 0 -1.051504 -1.953669 -1.283892 14 1 0 -1.226874 -2.138431 0.491166 15 6 0 -0.583787 1.688436 -0.171844 16 1 0 -1.414437 2.408740 -0.613879 17 1 0 0.122887 2.464188 0.122535 18 8 0 -1.946762 -0.289995 1.352867 19 16 0 -2.179777 -0.396561 -0.266209 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2051940 0.7252103 0.5936100 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 341.9548394795 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999661 -0.025352 0.005509 -0.002065 Ang= -2.98 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) = 0.263094860934 A.U. after 19 cycles NFock= 18 Conv=0.69D-08 -V/T= 1.0077 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 0.005014403 -0.014399666 -0.003026476 2 6 0.019330482 -0.064612523 0.000935736 3 6 0.026102052 -0.097029244 0.029071528 4 6 0.018087682 0.004155523 0.000985611 5 6 -0.004328473 0.002283398 -0.000416177 6 6 -0.006779862 0.006819041 0.000115257 7 1 0.000960456 0.002409562 -0.000299522 8 1 -0.001545924 -0.001414799 -0.000268115 9 1 0.001988402 -0.002011544 -0.000251708 10 1 0.002746774 -0.000164234 0.000171924 11 8 0.007382115 0.060809176 0.014668232 12 6 -0.142530658 0.070317793 0.061022139 13 1 -0.023360438 0.007061589 0.002939292 14 1 -0.025693336 0.006345568 -0.007731148 15 6 -0.041253510 0.022192059 0.030807167 16 1 -0.010849447 0.047828453 0.045801261 17 1 0.053583374 0.009590935 -0.057197905 18 8 0.017071959 -0.041102556 0.019829996 19 16 0.104073947 -0.019078530 -0.137157094 ------------------------------------------------------------------- Cartesian Forces: Max 0.142530658 RMS 0.041209546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.158189897 RMS 0.028683548 Search for a local minimum. Step number 3 out of a maximum of 110 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. Linear search step of 0.769 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.28686. Iteration 1 RMS(Cart)= 0.14653543 RMS(Int)= 0.01476254 Iteration 2 RMS(Cart)= 0.02134570 RMS(Int)= 0.00345722 Iteration 3 RMS(Cart)= 0.00055212 RMS(Int)= 0.00342456 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00342456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61967 -0.00180 -0.01444 0.00000 -0.01452 2.60514 R2 2.63344 0.00507 -0.00222 0.00000 -0.00294 2.63051 R3 2.06994 -0.00257 -0.00688 0.00000 -0.00688 2.06306 R4 2.70199 -0.00969 0.05764 0.00000 0.06119 2.76318 R5 3.46210 -0.10131 -0.16231 0.00000 -0.16322 3.29888 R6 2.63678 -0.00207 -0.00001 0.00000 0.00069 2.63747 R7 3.03408 -0.03711 -0.02261 0.00000 -0.01795 3.01613 R8 2.63922 0.00215 0.00292 0.00000 0.00302 2.64224 R9 2.07002 -0.00200 -0.00693 0.00000 -0.00693 2.06309 R10 2.63336 -0.00288 -0.00277 0.00000 -0.00338 2.62998 R11 2.06945 -0.00273 -0.00755 0.00000 -0.00755 2.06190 R12 2.06873 -0.00275 -0.00791 0.00000 -0.00791 2.06083 R13 2.86157 -0.00263 0.19319 0.00000 0.19491 3.05649 R14 2.89002 0.08137 0.21767 0.00000 0.21470 3.10472 R15 2.08681 0.00517 0.05560 0.00000 0.05560 2.14241 R16 2.08681 0.00979 0.05560 0.00000 0.05560 2.14241 R17 2.94501 0.15819 0.26362 0.00000 0.25883 3.20384 R18 2.23932 0.00494 0.18643 0.00000 0.18643 2.42575 R19 2.05957 0.01760 0.03223 0.00000 0.03223 2.09180 R20 3.09769 -0.03014 0.20228 0.00000 0.20228 3.29996 A1 2.09070 -0.00073 -0.00315 0.00000 -0.00314 2.08756 A2 2.09674 0.00077 0.00205 0.00000 0.00203 2.09877 A3 2.09573 -0.00005 0.00108 0.00000 0.00106 2.09679 A4 2.12041 0.00660 0.02236 0.00000 0.02287 2.14328 A5 1.93821 -0.01390 -0.06684 0.00000 -0.06830 1.86991 A6 2.22432 0.00736 0.04431 0.00000 0.04517 2.26949 A7 2.04732 -0.00609 -0.04080 0.00000 -0.04288 2.00444 A8 1.95145 0.06112 0.16768 0.00000 0.17436 2.12581 A9 2.28368 -0.05509 -0.12754 0.00000 -0.13262 2.15106 A10 2.11407 0.00522 0.01734 0.00000 0.01899 2.13306 A11 2.08438 -0.00194 -0.00850 0.00000 -0.00935 2.07503 A12 2.08471 -0.00329 -0.00887 0.00000 -0.00968 2.07503 A13 2.10341 -0.00101 0.00773 0.00000 0.00806 2.11147 A14 2.08855 -0.00026 -0.00522 0.00000 -0.00540 2.08314 A15 2.09121 0.00127 -0.00253 0.00000 -0.00270 2.08851 A16 2.09037 -0.00401 -0.00357 0.00000 -0.00408 2.08629 A17 2.09502 0.00186 0.00048 0.00000 0.00074 2.09576 A18 2.09779 0.00216 0.00309 0.00000 0.00335 2.10114 A19 2.08335 0.00853 -0.00984 0.00000 -0.01234 2.07101 A20 1.93758 -0.01238 -0.05663 0.00000 -0.04906 1.88852 A21 1.99592 -0.01432 -0.00444 0.00000 0.00014 1.99606 A22 1.91275 -0.01092 -0.09012 0.00000 -0.09609 1.81667 A23 1.89494 -0.00058 -0.01601 0.00000 -0.02746 1.86748 A24 1.89152 0.02719 0.12333 0.00000 0.12020 2.01173 A25 1.82561 0.01504 0.06388 0.00000 0.06206 1.88767 A26 2.22563 -0.03558 -0.17527 0.00000 -0.17094 2.05469 A27 1.35164 0.06276 0.13874 0.00000 0.13661 1.48825 A28 1.10824 0.05577 0.26153 0.00000 0.26162 1.36986 A29 2.65870 -0.03616 0.01826 0.00000 0.01296 2.67166 A30 1.69371 -0.05363 -0.18494 0.00000 -0.18005 1.51367 A31 2.15827 -0.03451 0.05166 0.00000 0.03623 2.19450 A32 1.49683 0.01988 0.26111 0.00000 0.25422 1.75105 A33 1.53928 0.03189 0.03416 0.00000 0.02595 1.56522 A34 3.33388 0.02020 0.08626 0.00000 0.09068 3.42455 A35 3.48997 0.05151 0.07056 0.00000 0.07087 3.56084 D1 0.01371 0.00152 0.01110 0.00000 0.01033 0.02405 D2 3.13343 0.00421 0.00190 0.00000 0.00109 3.13452 D3 -3.13478 -0.00004 0.00540 0.00000 0.00529 -3.12949 D4 -0.01506 0.00264 -0.00379 0.00000 -0.00396 -0.01903 D5 -0.00483 0.00054 -0.00425 0.00000 -0.00365 -0.00848 D6 3.13660 -0.00053 -0.00402 0.00000 -0.00360 3.13300 D7 -3.13953 0.00210 0.00145 0.00000 0.00139 -3.13814 D8 0.00191 0.00103 0.00167 0.00000 0.00144 0.00335 D9 -0.01228 -0.00273 -0.00954 0.00000 -0.00911 -0.02138 D10 3.09276 -0.00544 -0.03272 0.00000 -0.03626 3.05651 D11 -3.12815 -0.00560 0.00229 0.00000 0.00403 -3.12413 D12 -0.02312 -0.00831 -0.02089 0.00000 -0.02312 -0.04624 D13 -1.10655 0.00618 0.01149 0.00000 0.01209 -1.09446 D14 1.04476 -0.01525 -0.06165 0.00000 -0.06002 0.98475 D15 3.08775 -0.01277 -0.04619 0.00000 -0.04708 3.04067 D16 2.01154 0.00902 0.00131 0.00000 0.00142 2.01296 D17 -2.12033 -0.01240 -0.07183 0.00000 -0.07069 -2.19102 D18 -0.07734 -0.00992 -0.05637 0.00000 -0.05775 -0.13509 D19 0.00218 0.00200 0.00139 0.00000 0.00171 0.00389 D20 3.13654 0.00093 -0.00422 0.00000 -0.00322 3.13331 D21 -3.09454 0.00208 0.02553 0.00000 0.02158 -3.07296 D22 0.03981 0.00102 0.01992 0.00000 0.01665 0.05646 D23 0.06454 0.00860 0.04343 0.00000 0.04474 0.10928 D24 2.97308 -0.01631 0.01960 0.00000 0.02095 2.99403 D25 -3.11999 0.00733 0.01846 0.00000 0.01855 -3.10144 D26 -0.21146 -0.01758 -0.00537 0.00000 -0.00524 -0.21669 D27 0.00636 -0.00011 0.00509 0.00000 0.00421 0.01057 D28 3.14084 -0.00053 -0.00066 0.00000 -0.00072 3.14012 D29 -3.12799 0.00095 0.01070 0.00000 0.00914 -3.11885 D30 0.00649 0.00053 0.00495 0.00000 0.00421 0.01070 D31 -0.00512 -0.00119 -0.00375 0.00000 -0.00343 -0.00855 D32 3.13663 -0.00012 -0.00397 0.00000 -0.00347 3.13316 D33 -3.13958 -0.00076 0.00201 0.00000 0.00153 -3.13806 D34 0.00217 0.00031 0.00179 0.00000 0.00148 0.00365 D35 0.00677 0.01367 0.01918 0.00000 0.02165 0.02842 D36 2.79998 -0.03784 -0.05137 0.00000 -0.04922 2.75076 D37 -2.62792 0.04141 0.10976 0.00000 0.10802 -2.51990 D38 -0.13299 -0.02902 -0.11347 0.00000 -0.11584 -0.24883 D39 1.35039 0.02752 0.09101 0.00000 0.09604 1.44643 D40 0.15411 0.02603 0.12259 0.00000 0.12166 0.27577 D41 -1.30664 -0.02306 -0.20430 0.00000 -0.20697 -1.51362 D42 -1.96278 0.03094 0.16469 0.00000 0.17326 -1.78952 D43 2.85965 -0.01814 -0.16220 0.00000 -0.15538 2.70428 D44 2.30142 0.01198 0.10861 0.00000 0.10367 2.40509 D45 0.84066 -0.03711 -0.21828 0.00000 -0.22497 0.61570 Item Value Threshold Converged? Maximum Force 0.158190 0.000450 NO RMS Force 0.028684 0.000300 NO Maximum Displacement 0.822596 0.001800 NO RMS Displacement 0.159611 0.001200 NO Predicted change in Energy=-2.149677D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.215490 -1.475314 0.008790 2 6 0 -0.837062 -1.488205 -0.007272 3 6 0 -0.033322 -0.266748 0.002956 4 6 0 -0.768944 0.919339 0.003241 5 6 0 -2.167113 0.929298 -0.001006 6 6 0 -2.891961 -0.258738 0.006860 7 1 0 -2.774278 -2.413187 0.011678 8 1 0 -0.234737 1.871328 0.018541 9 1 0 -2.695223 1.884084 0.000820 10 1 0 -3.982328 -0.239653 0.011388 11 8 0 2.279460 -1.755295 0.030415 12 6 0 -0.338017 -3.160929 0.012243 13 1 0 -0.698655 -3.626856 0.980828 14 1 0 -0.761754 -3.785348 -0.833841 15 6 0 1.559285 -0.308690 0.099269 16 1 0 2.667721 -0.071998 0.701849 17 1 0 1.508505 0.778992 -0.099917 18 8 0 1.142687 -3.068754 -1.908653 19 16 0 1.345650 -3.091458 -0.174372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378582 0.000000 3 C 2.494499 1.462211 0.000000 4 C 2.797658 2.408530 1.395687 0.000000 5 C 2.405119 2.759238 2.446141 1.398211 0.000000 6 C 1.392004 2.394660 2.858653 2.427979 1.391724 7 H 1.091723 2.146801 3.481396 3.889366 3.397207 8 H 3.888893 3.413198 2.147598 1.091739 2.149856 9 H 3.393488 3.850345 3.422250 2.154365 1.091109 10 H 2.156057 3.384069 3.949108 3.416016 2.159075 11 O 4.503713 3.128173 2.750543 4.055511 5.194231 12 C 2.523136 1.745691 2.910191 4.102971 4.480595 13 H 2.806204 2.359942 3.562194 4.650645 4.886605 14 H 2.856507 2.442490 3.689362 4.778581 4.989643 15 C 3.951977 2.673030 1.596068 2.633994 3.927940 16 H 5.127902 3.846037 2.796786 3.644375 4.987206 17 H 4.354521 3.263503 1.865847 2.284101 3.680020 18 O 4.182463 3.167459 3.590054 4.818149 5.529767 19 S 3.914995 2.713406 3.148332 4.537570 5.341913 6 7 8 9 10 6 C 0.000000 7 H 2.157666 0.000000 8 H 3.405607 4.980601 0.000000 9 H 2.151843 4.298012 2.460582 0.000000 10 H 1.090543 2.486692 4.301247 2.483347 0.000000 11 O 5.383664 5.096414 4.412904 6.163880 6.442633 12 C 3.865925 2.548428 5.033321 5.568546 4.670638 13 H 4.135629 2.592384 5.601003 5.942824 4.816167 14 H 4.204942 2.578367 5.744762 6.047927 4.863996 15 C 4.452486 4.818335 2.824449 4.787357 5.542740 16 H 5.606064 5.964299 3.559170 5.751423 6.687900 17 H 4.522432 5.342723 2.060613 4.347724 5.585631 18 O 5.276720 4.411356 5.478666 6.550286 6.160857 19 S 5.100440 4.179530 5.211917 6.412126 6.046043 11 12 13 14 15 11 O 0.000000 12 C 2.971081 0.000000 13 H 3.643514 1.133713 0.000000 14 H 3.757265 1.133715 1.822670 0.000000 15 C 1.617423 3.426748 4.109217 4.283115 0.000000 16 H 1.853391 4.364804 4.903808 5.282861 1.283650 17 H 2.652162 4.352609 5.044904 5.150332 1.106935 18 O 2.603347 2.427102 3.471473 2.301223 3.438497 19 S 1.642946 1.695401 2.408385 2.314635 2.804339 16 17 18 19 16 H 0.000000 17 H 1.646449 0.000000 18 O 4.256877 4.267376 0.000000 19 S 3.410685 3.874589 1.746265 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.621988 -1.441680 -0.174425 2 6 0 0.568250 -0.552796 -0.177430 3 6 0 0.747496 0.888752 -0.010486 4 6 0 2.068412 1.297327 0.179749 5 6 0 3.132993 0.391160 0.202616 6 6 0 2.917513 -0.971859 0.021939 7 1 0 1.441350 -2.509277 -0.313940 8 1 0 2.278738 2.361413 0.303753 9 1 0 4.147988 0.762067 0.353389 10 1 0 3.755875 -1.669207 0.033756 11 8 0 -1.959347 1.286548 -0.293759 12 6 0 -0.884802 -1.478491 -0.458794 13 1 0 -0.806121 -1.958681 -1.482772 14 1 0 -1.058462 -2.314601 0.286909 15 6 0 -0.474856 1.907878 -0.131605 16 1 0 -1.095911 2.874281 -0.704417 17 1 0 0.242381 2.668445 0.232280 18 8 0 -2.156189 -0.649709 1.435281 19 16 0 -2.135220 -0.346931 -0.284407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9216660 0.7293226 0.5827981 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 335.8973763731 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999319 -0.035596 0.009443 0.002121 Ang= -4.23 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) = 0.181045253778 A.U. after 19 cycles NFock= 18 Conv=0.61D-08 -V/T= 1.0054 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 0.000527516 -0.004168167 -0.003789882 2 6 0.039541857 -0.055465518 0.001689551 3 6 0.018509012 -0.080754527 0.033662615 4 6 0.015298554 0.000581449 0.000503488 5 6 -0.005500426 0.001162438 -0.000393773 6 6 -0.006915079 0.011294374 -0.000021657 7 1 -0.001110104 0.000925794 -0.000224262 8 1 -0.000525111 0.001105835 -0.000518981 9 1 0.000714009 0.000076824 -0.000342216 10 1 0.000268123 0.000298686 0.000204217 11 8 -0.056113973 0.070402020 -0.013479115 12 6 -0.046796698 0.078907145 0.034109521 13 1 0.002655327 0.011442869 -0.014461745 14 1 -0.002969382 0.016533097 0.006387818 15 6 0.001661372 -0.029529357 0.041064985 16 1 -0.066637528 -0.009567086 0.006812015 17 1 0.044712132 -0.002162408 -0.053167547 18 8 0.024541457 -0.005465205 0.113554001 19 16 0.038138945 -0.005618263 -0.151589032 ------------------------------------------------------------------- Cartesian Forces: Max 0.151589032 RMS 0.037840247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115698174 RMS 0.024002284 Search for a local minimum. Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00891 0.01197 0.01268 0.01624 0.01836 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02633 0.04900 0.06423 0.07525 Eigenvalues --- 0.09061 0.10020 0.10642 0.11171 0.12007 Eigenvalues --- 0.13642 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.18987 0.21823 0.22002 0.22377 0.22668 Eigenvalues --- 0.23884 0.24595 0.25192 0.33709 0.33719 Eigenvalues --- 0.33726 0.33727 0.36662 0.37230 0.37230 Eigenvalues --- 0.37485 0.40994 0.42293 0.43831 0.46229 Eigenvalues --- 0.46424 0.46452 0.46764 0.59069 0.84559 Eigenvalues --- 1.23397 RFO step: Lambda=-1.50975956D-01 EMin= 8.90564029D-03 Quartic linear search produced a step of -0.00931. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.801 Iteration 1 RMS(Cart)= 0.08153857 RMS(Int)= 0.01056089 Iteration 2 RMS(Cart)= 0.01407862 RMS(Int)= 0.00402185 Iteration 3 RMS(Cart)= 0.00009729 RMS(Int)= 0.00402126 Iteration 4 RMS(Cart)= 0.00000148 RMS(Int)= 0.00402126 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00402126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60514 0.01012 0.00014 0.01192 0.01204 2.61718 R2 2.63051 0.01208 0.00003 0.01615 0.01606 2.64657 R3 2.06306 -0.00023 0.00006 -0.00055 -0.00049 2.06257 R4 2.76318 -0.04579 -0.00057 -0.05769 -0.05803 2.70515 R5 3.29888 -0.09052 0.00152 -0.27670 -0.27550 3.02338 R6 2.63747 -0.00168 -0.00001 -0.00361 -0.00351 2.63396 R7 3.01613 -0.05405 0.00017 -0.11648 -0.11575 2.90038 R8 2.64224 0.00190 -0.00003 0.00247 0.00245 2.64469 R9 2.06309 0.00070 0.00006 0.00090 0.00097 2.06406 R10 2.62998 -0.00415 0.00003 -0.00364 -0.00370 2.62628 R11 2.06190 -0.00028 0.00007 -0.00063 -0.00056 2.06133 R12 2.06083 -0.00026 0.00007 -0.00060 -0.00052 2.06030 R13 3.05649 -0.07980 -0.00182 -0.10488 -0.10635 2.95013 R14 3.10472 -0.01650 -0.00200 -0.01321 -0.01549 3.08923 R15 2.14241 -0.01790 -0.00052 -0.02554 -0.02606 2.11634 R16 2.14241 -0.01276 -0.00052 -0.01776 -0.01828 2.12413 R17 3.20384 0.04064 -0.00241 0.02035 0.01758 3.22142 R18 2.42575 -0.05611 -0.00174 -0.08257 -0.08430 2.34144 R19 2.09180 0.00539 -0.00030 0.00915 0.00885 2.10065 R20 3.29996 -0.11570 -0.00188 -0.10651 -0.10839 3.19157 A1 2.08756 0.00114 0.00003 0.00412 0.00414 2.09170 A2 2.09877 0.00092 -0.00002 0.00142 0.00140 2.10017 A3 2.09679 -0.00207 -0.00001 -0.00559 -0.00561 2.09118 A4 2.14328 -0.00196 -0.00021 -0.00745 -0.00764 2.13564 A5 1.86991 0.01167 0.00064 0.01829 0.01864 1.88854 A6 2.26949 -0.00958 -0.00042 -0.01026 -0.01057 2.25892 A7 2.00444 0.01013 0.00040 0.01724 0.01736 2.02181 A8 2.12581 0.01962 -0.00162 0.03741 0.03704 2.16285 A9 2.15106 -0.02964 0.00124 -0.05393 -0.05373 2.09733 A10 2.13306 0.00152 -0.00018 0.00133 0.00140 2.13446 A11 2.07503 0.00027 0.00009 0.00187 0.00184 2.07687 A12 2.07503 -0.00180 0.00009 -0.00322 -0.00326 2.07177 A13 2.11147 -0.00586 -0.00008 -0.00938 -0.00941 2.10206 A14 2.08314 0.00224 0.00005 0.00294 0.00297 2.08611 A15 2.08851 0.00362 0.00003 0.00645 0.00646 2.09496 A16 2.08629 -0.00500 0.00004 -0.00596 -0.00602 2.08027 A17 2.09576 0.00281 -0.00001 0.00369 0.00372 2.09948 A18 2.10114 0.00219 -0.00003 0.00228 0.00228 2.10342 A19 2.07101 0.01685 0.00011 0.01491 0.01642 2.08743 A20 1.88852 -0.00637 0.00046 -0.02055 -0.02056 1.86796 A21 1.99606 -0.01582 0.00000 -0.05104 -0.05136 1.94470 A22 1.81667 0.01688 0.00089 0.05015 0.05035 1.86702 A23 1.86748 0.00435 0.00026 0.00692 0.00626 1.87374 A24 2.01173 0.00250 -0.00112 0.01107 0.01054 2.02226 A25 1.88767 -0.00225 -0.00058 0.00151 0.00162 1.88929 A26 2.05469 -0.00076 0.00159 -0.01735 -0.01916 2.03553 A27 1.48825 0.04859 -0.00127 0.13855 0.14151 1.62976 A28 1.36986 0.00633 -0.00244 0.05065 0.06165 1.43152 A29 2.67166 -0.05796 -0.00012 -0.16230 -0.16507 2.50659 A30 1.51367 -0.01448 0.00168 -0.01612 0.01419 1.52786 A31 2.19450 -0.04692 -0.00034 -0.08695 -0.08740 2.10710 A32 1.75105 -0.00356 -0.00237 0.00296 0.00415 1.75520 A33 1.56522 0.02827 -0.00024 0.07198 0.07351 1.63873 A34 3.42455 0.00557 -0.00084 0.03330 0.04249 3.46705 A35 3.56084 0.05138 -0.00066 0.23486 0.22766 3.78850 D1 0.02405 0.00110 -0.00010 0.00262 0.00281 0.02686 D2 3.13452 0.00505 -0.00001 0.02045 0.02144 -3.12723 D3 -3.12949 -0.00037 -0.00005 -0.00269 -0.00279 -3.13228 D4 -0.01903 0.00358 0.00004 0.01514 0.01584 -0.00318 D5 -0.00848 0.00107 0.00003 0.00484 0.00498 -0.00350 D6 3.13300 -0.00034 0.00003 -0.00097 -0.00102 3.13198 D7 -3.13814 0.00251 -0.00001 0.01010 0.01049 -3.12764 D8 0.00335 0.00111 -0.00001 0.00428 0.00449 0.00784 D9 -0.02138 -0.00288 0.00008 -0.00995 -0.01044 -0.03183 D10 3.05651 -0.00215 0.00034 0.00017 0.00052 3.05703 D11 -3.12413 -0.00827 -0.00004 -0.03277 -0.03392 3.12513 D12 -0.04624 -0.00754 0.00022 -0.02264 -0.02296 -0.06920 D13 -1.09446 -0.00024 -0.00011 -0.00055 -0.00171 -1.09617 D14 0.98475 -0.00915 0.00056 -0.03831 -0.03739 0.94735 D15 3.04067 -0.00927 0.00044 -0.03083 -0.03160 3.00907 D16 2.01296 0.00433 -0.00001 0.01916 0.01879 2.03176 D17 -2.19102 -0.00458 0.00066 -0.01861 -0.01689 -2.20790 D18 -0.13509 -0.00470 0.00054 -0.01113 -0.01110 -0.14619 D19 0.00389 0.00268 -0.00002 0.01030 0.01080 0.01469 D20 3.13331 0.00195 0.00003 0.00825 0.00848 -3.14140 D21 -3.07296 -0.00011 -0.00020 -0.00379 -0.00332 -3.07629 D22 0.05646 -0.00084 -0.00016 -0.00583 -0.00565 0.05081 D23 0.10928 0.00646 -0.00042 0.00999 0.00854 0.11782 D24 2.99403 -0.02671 -0.00020 -0.10401 -0.10620 2.88782 D25 -3.10144 0.00892 -0.00017 0.02398 0.02277 -3.07867 D26 -0.21669 -0.02425 0.00005 -0.09003 -0.09198 -0.30867 D27 0.01057 -0.00069 -0.00004 -0.00345 -0.00346 0.00711 D28 3.14012 -0.00061 0.00001 -0.00233 -0.00244 3.13768 D29 -3.11885 0.00003 -0.00009 -0.00144 -0.00118 -3.12003 D30 0.01070 0.00011 -0.00004 -0.00032 -0.00016 0.01054 D31 -0.00855 -0.00117 0.00003 -0.00447 -0.00462 -0.01317 D32 3.13316 0.00024 0.00003 0.00136 0.00139 3.13455 D33 -3.13806 -0.00124 -0.00001 -0.00557 -0.00563 3.13950 D34 0.00365 0.00017 -0.00001 0.00026 0.00038 0.00403 D35 0.02842 0.01087 -0.00020 0.03682 0.03977 0.06819 D36 2.75076 -0.04050 0.00046 -0.19805 -0.18789 2.56287 D37 -2.51990 0.02179 -0.00101 0.12176 0.10390 -2.41600 D38 -0.24883 -0.01291 0.00108 -0.05055 -0.04996 -0.29879 D39 1.44643 0.00725 -0.00089 0.01871 0.01797 1.46440 D40 0.27577 0.00986 -0.00113 0.03915 0.03773 0.31350 D41 -1.51362 0.00072 0.00193 -0.00409 -0.00075 -1.51437 D42 -1.78952 0.00502 -0.00161 0.02480 0.02218 -1.76734 D43 2.70428 -0.00413 0.00145 -0.01845 -0.01630 2.68798 D44 2.40509 -0.00053 -0.00097 0.00767 0.00597 2.41106 D45 0.61570 -0.00967 0.00210 -0.03557 -0.03251 0.58319 Item Value Threshold Converged? Maximum Force 0.115698 0.000450 NO RMS Force 0.024002 0.000300 NO Maximum Displacement 0.467295 0.001800 NO RMS Displacement 0.089229 0.001200 NO Predicted change in Energy=-9.723997D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.196778 -1.507669 0.040667 2 6 0 -0.812369 -1.533252 0.011587 3 6 0 -0.023881 -0.338497 0.004452 4 6 0 -0.736229 0.859450 -0.011278 5 6 0 -2.135186 0.897700 -0.002254 6 6 0 -2.871542 -0.280467 0.031683 7 1 0 -2.765113 -2.439394 0.054036 8 1 0 -0.185688 1.802785 -0.017509 9 1 0 -2.646679 1.861109 -0.011617 10 1 0 -3.961351 -0.252004 0.045364 11 8 0 2.226870 -1.707693 0.005317 12 6 0 -0.340628 -3.062025 0.008823 13 1 0 -0.691360 -3.515175 0.971042 14 1 0 -0.821098 -3.638433 -0.828061 15 6 0 1.508988 -0.323421 0.080193 16 1 0 2.420439 -0.088323 0.885924 17 1 0 1.579780 0.739713 -0.236712 18 8 0 1.210760 -3.040485 -1.925612 19 16 0 1.345487 -3.062053 -0.242228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384951 0.000000 3 C 2.467743 1.431504 0.000000 4 C 2.781933 2.394023 1.393831 0.000000 5 C 2.406540 2.767592 2.446597 1.399509 0.000000 6 C 1.400504 2.410408 2.848382 2.420912 1.389765 7 H 1.091464 2.153161 3.454067 3.873371 3.396493 8 H 3.873883 3.394513 2.147499 1.092252 2.149408 9 H 3.399089 3.858357 3.423097 2.157114 1.090811 10 H 2.165740 3.399827 3.938632 3.411737 2.158463 11 O 4.428310 3.044248 2.634498 3.920517 5.080912 12 C 2.421225 1.599904 2.741888 3.941430 4.347411 13 H 2.676184 2.205270 3.386902 4.483783 4.743986 14 H 2.680922 2.266466 3.495456 4.572230 4.794297 15 C 3.890592 2.618606 1.534814 2.539400 3.844209 16 H 4.903846 3.647374 2.610418 3.415816 4.744979 17 H 4.403414 3.309139 1.947415 2.330034 3.725709 18 O 4.222215 3.180808 3.542630 4.760770 5.513979 19 S 3.878632 2.656689 3.058395 4.445792 5.277530 6 7 8 9 10 6 C 0.000000 7 H 2.161664 0.000000 8 H 3.399436 4.965342 0.000000 9 H 2.153784 4.302634 2.461689 0.000000 10 H 1.090266 2.493137 4.299039 2.489348 0.000000 11 O 5.294476 5.045558 4.259626 6.040539 6.357257 12 C 3.760733 2.503565 4.867347 5.436500 4.583359 13 H 4.012346 2.509712 5.432645 5.804595 4.711475 14 H 4.027334 2.448466 5.537833 5.851862 4.700208 15 C 4.381009 4.769273 2.720703 4.695761 5.470916 16 H 5.363927 5.754088 3.344306 5.502868 6.438989 17 H 4.574611 5.391600 2.072450 4.378488 5.636240 18 O 5.302253 4.481951 5.389637 6.524479 6.197669 19 S 5.059208 4.168035 5.105060 6.342562 6.011789 11 12 13 14 15 11 O 0.000000 12 C 2.902805 0.000000 13 H 3.565906 1.119921 0.000000 14 H 3.703024 1.124043 1.807981 0.000000 15 C 1.561144 3.305469 3.977743 4.152533 0.000000 16 H 1.853456 4.151591 4.629672 5.103782 1.239039 17 H 2.543049 4.266317 4.972004 5.028128 1.111618 18 O 2.556815 2.479780 3.497713 2.385499 3.390373 19 S 1.634749 1.704703 2.413730 2.317219 2.762388 16 17 18 19 16 H 0.000000 17 H 1.628700 0.000000 18 O 4.252449 4.156736 0.000000 19 S 3.357279 3.808982 1.688905 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.617060 -1.435668 -0.182810 2 6 0 0.538589 -0.566969 -0.201513 3 6 0 0.689948 0.846246 -0.030869 4 6 0 1.989938 1.295043 0.195784 5 6 0 3.085029 0.424569 0.236736 6 6 0 2.907646 -0.939807 0.040618 7 1 0 1.464393 -2.507002 -0.325048 8 1 0 2.164444 2.364450 0.333365 9 1 0 4.083970 0.825341 0.413846 10 1 0 3.760728 -1.618262 0.065745 11 8 0 -1.896569 1.256181 -0.318039 12 6 0 -0.788840 -1.423481 -0.454516 13 1 0 -0.686592 -1.896103 -1.464663 14 1 0 -0.890563 -2.254327 0.295697 15 6 0 -0.463225 1.851904 -0.151275 16 1 0 -0.910718 2.698055 -0.938036 17 1 0 0.114971 2.672132 0.326856 18 8 0 -2.203786 -0.603467 1.409569 19 16 0 -2.109666 -0.363564 -0.259558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9946355 0.7488687 0.6013844 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 339.3926468151 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.004866 0.004313 -0.003485 Ang= 0.85 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) = 0.737972171088E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 1.0022 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 -0.012220910 0.009754748 -0.003175310 2 6 0.019639509 -0.042124854 -0.000666845 3 6 0.014363954 -0.049315722 0.026338737 4 6 0.004596654 0.008000669 0.000794439 5 6 -0.000810685 0.003364152 0.000102218 6 6 -0.003375516 -0.000634182 -0.000162660 7 1 -0.001398437 0.001544399 0.000028970 8 1 -0.000623641 0.000989147 -0.000613252 9 1 0.000606565 -0.000151483 -0.000353778 10 1 0.000675371 -0.000229730 0.000239864 11 8 -0.040849505 0.063888252 -0.010571527 12 6 -0.035370501 0.059795331 0.026218367 13 1 0.003829626 0.001327125 -0.006657958 14 1 -0.002141275 0.005925210 0.002745055 15 6 0.014391805 -0.022255573 0.047498805 16 1 -0.054475912 -0.004746839 -0.003149565 17 1 0.037494275 -0.013920684 -0.043183714 18 8 0.014603769 -0.006777905 0.104647000 19 16 0.041064852 -0.014432063 -0.140078846 ------------------------------------------------------------------- Cartesian Forces: Max 0.140078846 RMS 0.032308316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105556473 RMS 0.019108696 Search for a local minimum. Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.07D-01 DEPred=-9.72D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-01 DXNew= 8.4853D-01 1.7360D+00 Trust test= 1.10D+00 RLast= 5.79D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00908 0.01203 0.01410 0.01669 0.01888 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.03093 0.04839 0.06367 0.07770 Eigenvalues --- 0.08658 0.09650 0.10925 0.11090 0.12227 Eigenvalues --- 0.14960 0.15998 0.15999 0.15999 0.16022 Eigenvalues --- 0.18180 0.19979 0.21999 0.22463 0.23238 Eigenvalues --- 0.23974 0.24730 0.25733 0.30981 0.33709 Eigenvalues --- 0.33719 0.33726 0.33728 0.37229 0.37284 Eigenvalues --- 0.37575 0.40494 0.41975 0.42601 0.45616 Eigenvalues --- 0.46430 0.46454 0.47766 0.57910 0.78922 Eigenvalues --- 1.21990 RFO step: Lambda=-5.51006934D-02 EMin= 9.08053837D-03 Quartic linear search produced a step of 1.36353. Iteration 1 RMS(Cart)= 0.13283304 RMS(Int)= 0.03717368 Iteration 2 RMS(Cart)= 0.04122700 RMS(Int)= 0.02031401 Iteration 3 RMS(Cart)= 0.00370903 RMS(Int)= 0.02004424 Iteration 4 RMS(Cart)= 0.00018477 RMS(Int)= 0.02004373 Iteration 5 RMS(Cart)= 0.00001597 RMS(Int)= 0.02004372 Iteration 6 RMS(Cart)= 0.00000139 RMS(Int)= 0.02004372 Iteration 7 RMS(Cart)= 0.00000014 RMS(Int)= 0.02004372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61718 0.01720 0.01641 0.05247 0.06860 2.68578 R2 2.64657 0.00183 0.02190 -0.01619 0.00522 2.65179 R3 2.06257 -0.00059 -0.00067 -0.00283 -0.00349 2.05908 R4 2.70515 -0.02070 -0.07912 -0.00370 -0.08306 2.62209 R5 3.02338 -0.04632 -0.37565 0.17050 -0.20780 2.81558 R6 2.63396 0.00726 -0.00478 0.03377 0.02947 2.66343 R7 2.90038 -0.02752 -0.15783 0.00769 -0.14799 2.75239 R8 2.64469 -0.00050 0.00334 -0.00606 -0.00245 2.64224 R9 2.06406 0.00054 0.00132 0.00092 0.00224 2.06630 R10 2.62628 0.00050 -0.00505 0.01017 0.00490 2.63118 R11 2.06133 -0.00042 -0.00077 -0.00170 -0.00246 2.05887 R12 2.06030 -0.00068 -0.00071 -0.00320 -0.00391 2.05639 R13 2.95013 -0.06307 -0.14502 -0.11546 -0.25777 2.69237 R14 3.08923 -0.00408 -0.02112 -0.00420 -0.02476 3.06447 R15 2.11634 -0.00746 -0.03554 0.00669 -0.02885 2.08750 R16 2.12413 -0.00417 -0.02492 0.01104 -0.01388 2.11025 R17 3.22142 0.04264 0.02397 0.03782 0.05989 3.28131 R18 2.34144 -0.04302 -0.11495 -0.08339 -0.19834 2.14310 R19 2.10065 0.00139 0.01207 -0.00518 0.00688 2.10754 R20 3.19157 -0.10556 -0.14780 -0.17061 -0.31841 2.87315 A1 2.09170 0.00297 0.00564 0.01350 0.01842 2.11013 A2 2.10017 0.00060 0.00191 0.00522 0.00747 2.10764 A3 2.09118 -0.00359 -0.00765 -0.01875 -0.02610 2.06508 A4 2.13564 -0.00675 -0.01042 -0.03324 -0.04274 2.09290 A5 1.88854 0.02015 0.02541 0.10832 0.13443 2.02298 A6 2.25892 -0.01336 -0.01441 -0.07506 -0.09174 2.16718 A7 2.02181 0.00692 0.02367 0.02022 0.04303 2.06484 A8 2.16285 0.01243 0.05050 -0.00951 0.04409 2.20693 A9 2.09733 -0.01931 -0.07326 -0.01200 -0.08760 2.00973 A10 2.13446 0.00059 0.00191 -0.00598 -0.00325 2.13121 A11 2.07687 0.00078 0.00251 0.00763 0.00970 2.08657 A12 2.07177 -0.00138 -0.00445 -0.00174 -0.00664 2.06513 A13 2.10206 -0.00285 -0.01284 -0.00270 -0.01540 2.08666 A14 2.08611 0.00094 0.00405 0.00051 0.00448 2.09059 A15 2.09496 0.00191 0.00880 0.00217 0.01090 2.10586 A16 2.08027 -0.00094 -0.00820 0.00796 -0.00090 2.07938 A17 2.09948 0.00025 0.00507 -0.00820 -0.00283 2.09665 A18 2.10342 0.00069 0.00311 0.00025 0.00366 2.10708 A19 2.08743 0.01808 0.02239 0.07185 0.10097 2.18840 A20 1.86796 -0.00207 -0.02804 0.04086 0.01171 1.87968 A21 1.94470 -0.00993 -0.07003 0.00202 -0.06547 1.87923 A22 1.86702 0.01586 0.06866 0.05261 0.11707 1.98409 A23 1.87374 0.00198 0.00854 -0.00615 -0.00046 1.87328 A24 2.02226 -0.00201 0.01437 -0.04925 -0.03712 1.98514 A25 1.88929 -0.00457 0.00220 -0.03874 -0.03262 1.85667 A26 2.03553 0.00259 -0.02612 0.03375 -0.00779 2.02774 A27 1.62976 0.04085 0.19295 0.08872 0.28798 1.91774 A28 1.43152 0.01527 0.08407 0.11153 0.23772 1.66924 A29 2.50659 -0.05396 -0.22507 -0.19898 -0.41092 2.09567 A30 1.52786 -0.00205 0.01935 -0.06190 0.09269 1.62054 A31 2.10710 -0.03974 -0.11918 -0.09060 -0.20589 1.90120 A32 1.75520 0.00399 0.00566 0.04016 0.06329 1.81849 A33 1.63873 0.01925 0.10023 0.02530 0.13655 1.77529 A34 3.46705 0.01785 0.05794 0.14528 0.22994 3.69698 A35 3.78850 0.04042 0.31042 0.01177 0.27572 4.06422 D1 0.02686 0.00127 0.00383 0.00785 0.01154 0.03840 D2 -3.12723 0.00472 0.02923 0.00928 0.04064 -3.08659 D3 -3.13228 -0.00015 -0.00380 0.00526 0.00080 -3.13147 D4 -0.00318 0.00330 0.02160 0.00669 0.02990 0.02672 D5 -0.00350 0.00077 0.00678 -0.00212 0.00497 0.00147 D6 3.13198 -0.00038 -0.00140 -0.00125 -0.00254 3.12944 D7 -3.12764 0.00213 0.01431 0.00023 0.01513 -3.11251 D8 0.00784 0.00099 0.00612 0.00109 0.00761 0.01545 D9 -0.03183 -0.00280 -0.01424 -0.00900 -0.02372 -0.05555 D10 3.05703 -0.00254 0.00071 -0.03765 -0.03668 3.02034 D11 3.12513 -0.00732 -0.04626 -0.01226 -0.05714 3.06800 D12 -0.06920 -0.00706 -0.03131 -0.04090 -0.07010 -0.13930 D13 -1.09617 -0.00278 -0.00233 -0.03287 -0.03554 -1.13171 D14 0.94735 -0.00703 -0.05098 -0.01478 -0.06396 0.88340 D15 3.00907 -0.00844 -0.04309 -0.02852 -0.07362 2.93545 D16 2.03176 0.00109 0.02563 -0.03076 -0.00448 2.02727 D17 -2.20790 -0.00317 -0.02303 -0.01266 -0.03290 -2.24080 D18 -0.14619 -0.00457 -0.01513 -0.02640 -0.04257 -0.18875 D19 0.01469 0.00256 0.01472 0.00501 0.02089 0.03558 D20 -3.14140 0.00159 0.01156 -0.00240 0.00988 -3.13152 D21 -3.07629 0.00131 -0.00453 0.03247 0.02864 -3.04764 D22 0.05081 0.00034 -0.00770 0.02507 0.01764 0.06845 D23 0.11782 0.00700 0.01165 0.07497 0.07619 0.19401 D24 2.88782 -0.02544 -0.14481 -0.10446 -0.24176 2.64606 D25 -3.07867 0.00808 0.03104 0.04607 0.06719 -3.01148 D26 -0.30867 -0.02436 -0.12542 -0.13336 -0.25076 -0.55943 D27 0.00711 -0.00047 -0.00472 0.00110 -0.00338 0.00373 D28 3.13768 -0.00059 -0.00332 -0.00185 -0.00510 3.13259 D29 -3.12003 0.00048 -0.00161 0.00840 0.00737 -3.11266 D30 0.01054 0.00036 -0.00021 0.00546 0.00565 0.01619 D31 -0.01317 -0.00112 -0.00630 -0.00254 -0.00890 -0.02206 D32 3.13455 0.00002 0.00190 -0.00338 -0.00131 3.13324 D33 3.13950 -0.00100 -0.00768 0.00043 -0.00712 3.13238 D34 0.00403 0.00015 0.00052 -0.00040 0.00047 0.00450 D35 0.06819 0.00902 0.05422 -0.03109 0.04603 0.11422 D36 2.56287 -0.03139 -0.25620 -0.04286 -0.22969 2.33318 D37 -2.41600 0.01489 0.14167 0.11182 0.15198 -2.26402 D38 -0.29879 -0.01040 -0.06813 -0.01882 -0.09105 -0.38985 D39 1.46440 0.00316 0.02450 0.00969 0.02983 1.49422 D40 0.31350 0.00818 0.05144 0.04174 0.08704 0.40054 D41 -1.51437 0.00028 -0.00102 -0.00133 0.00162 -1.51275 D42 -1.76734 0.00054 0.03024 -0.01791 0.00811 -1.75923 D43 2.68798 -0.00736 -0.02223 -0.06098 -0.07731 2.61067 D44 2.41106 0.00278 0.00814 0.05243 0.05455 2.46561 D45 0.58319 -0.00511 -0.04433 0.00935 -0.03087 0.55232 Item Value Threshold Converged? Maximum Force 0.105556 0.000450 NO RMS Force 0.019109 0.000300 NO Maximum Displacement 0.992604 0.001800 NO RMS Displacement 0.154396 0.001200 NO Predicted change in Energy=-1.453972D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238086 -1.498724 0.095837 2 6 0 -0.821273 -1.596133 0.040038 3 6 0 -0.048966 -0.443701 0.012926 4 6 0 -0.707849 0.801601 -0.026782 5 6 0 -2.101836 0.906144 0.002695 6 6 0 -2.875777 -0.248850 0.077999 7 1 0 -2.857457 -2.394640 0.127139 8 1 0 -0.119107 1.722472 -0.058231 9 1 0 -2.571441 1.888957 -0.021351 10 1 0 -3.961874 -0.189274 0.109856 11 8 0 2.101098 -1.609084 -0.026181 12 6 0 -0.265093 -2.977544 -0.007813 13 1 0 -0.518214 -3.474670 0.945633 14 1 0 -0.795630 -3.528585 -0.821382 15 6 0 1.403335 -0.373130 0.098014 16 1 0 1.895176 -0.064872 1.072289 17 1 0 1.771082 0.532645 -0.438774 18 8 0 1.390676 -3.045308 -1.919034 19 16 0 1.425659 -3.035437 -0.399061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421253 0.000000 3 C 2.431501 1.387550 0.000000 4 C 2.765530 2.401345 1.409425 0.000000 5 C 2.410525 2.811161 2.456921 1.398212 0.000000 6 C 1.403265 2.457152 2.834266 2.411293 1.392360 7 H 1.089617 2.188891 3.421525 3.854927 3.388455 8 H 3.858745 3.393499 2.168476 1.093440 2.145068 9 H 3.406059 3.900347 3.435891 2.157626 1.089508 10 H 2.164787 3.442020 3.922369 3.404289 2.161288 11 O 4.342303 2.923151 2.445899 3.701565 4.898149 12 C 2.467864 1.489940 2.543129 3.805039 4.296134 13 H 2.753993 2.107332 3.205762 4.389537 4.752738 14 H 2.653734 2.115909 3.281782 4.403363 4.695967 15 C 3.811419 2.539288 1.456502 2.419228 3.732539 16 H 4.482549 3.284722 2.246207 2.955414 4.250060 17 H 4.526113 3.388401 2.114203 2.527286 3.915851 18 O 4.429395 3.291017 3.545899 4.773168 5.612901 19 S 4.003678 2.704276 3.010208 4.406053 5.304780 6 7 8 9 10 6 C 0.000000 7 H 2.146431 0.000000 8 H 3.391739 4.948084 0.000000 9 H 2.161645 4.295702 2.458256 0.000000 10 H 1.088197 2.466511 4.295333 2.503909 0.000000 11 O 5.160463 5.022736 4.003699 5.836861 6.228483 12 C 3.777407 2.660515 4.702553 5.385374 4.631899 13 H 4.088619 2.703415 5.308230 5.824027 4.832303 14 H 3.986547 2.537055 5.349176 5.757023 4.695030 15 C 4.280963 4.716111 2.594954 4.574946 5.368372 16 H 4.876930 5.376676 2.920619 4.996416 5.936901 17 H 4.740367 5.505690 2.265682 4.568515 5.804218 18 O 5.478224 4.759918 5.336081 6.606553 6.397118 19 S 5.147330 4.362635 5.013997 6.353671 6.114340 11 12 13 14 15 11 O 0.000000 12 C 2.733474 0.000000 13 H 3.359409 1.104655 0.000000 14 H 3.564809 1.116696 1.789471 0.000000 15 C 1.424739 3.094806 3.745712 3.954445 0.000000 16 H 1.906208 3.783786 4.179379 4.777419 1.134082 17 H 2.205934 4.080828 4.818301 4.819542 1.115261 18 O 2.479987 2.529610 3.469082 2.493658 3.348012 19 S 1.621648 1.736395 2.404115 2.314233 2.708406 16 17 18 19 16 H 0.000000 17 H 1.629644 0.000000 18 O 4.252709 3.890710 0.000000 19 S 3.348070 3.584983 1.520407 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.693168 -1.448368 -0.182249 2 6 0 0.534514 -0.626961 -0.234912 3 6 0 0.650996 0.745426 -0.066744 4 6 0 1.923770 1.277785 0.221563 5 6 0 3.065212 0.474057 0.299839 6 6 0 2.955869 -0.897108 0.083929 7 1 0 1.618786 -2.526446 -0.321823 8 1 0 2.037158 2.355507 0.367400 9 1 0 4.032079 0.926891 0.516948 10 1 0 3.833014 -1.539313 0.132536 11 8 0 -1.731230 1.215716 -0.360425 12 6 0 -0.757252 -1.336670 -0.453030 13 1 0 -0.723044 -1.795226 -1.457429 14 1 0 -0.817074 -2.167887 0.290281 15 6 0 -0.408942 1.730552 -0.232445 16 1 0 -0.444997 2.365093 -1.171700 17 1 0 -0.213303 2.611861 0.422402 18 8 0 -2.368940 -0.503228 1.309572 19 16 0 -2.154079 -0.340166 -0.186718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1603710 0.7435372 0.6074791 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 343.1950792119 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.010457 0.008476 0.001418 Ang= 1.55 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) = -0.485905953806E-01 A.U. after 18 cycles NFock= 17 Conv=0.61D-08 -V/T= 0.9986 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 0.000406832 0.009986859 -0.003273708 2 6 -0.023327599 -0.009394899 -0.000051794 3 6 -0.020761684 0.012769420 0.006507341 4 6 -0.008733175 0.008778486 0.001747445 5 6 0.009477702 0.004738912 0.000257741 6 6 0.003389918 -0.014766061 -0.000168869 7 1 0.002704141 -0.000297024 0.000451185 8 1 -0.000408272 -0.000987569 -0.000897633 9 1 -0.000035405 -0.000524389 -0.000424232 10 1 0.000114685 -0.000156508 0.000368475 11 8 0.009119470 0.019529063 0.001219288 12 6 -0.029070763 0.010014289 0.011800645 13 1 0.002413868 -0.005306826 0.001725155 14 1 -0.004080292 -0.004530663 0.000139463 15 6 0.031254769 0.010102660 0.022993445 16 1 -0.016127701 0.000527947 0.007172882 17 1 0.010237612 -0.016834902 -0.020310723 18 8 0.002398735 -0.006204310 0.033116277 19 16 0.031027159 -0.017444484 -0.062372385 ------------------------------------------------------------------- Cartesian Forces: Max 0.062372385 RMS 0.014827239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040568234 RMS 0.008456794 Search for a local minimum. Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.22D-01 DEPred=-1.45D-01 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 1.07D+00 DXNew= 1.4270D+00 3.2006D+00 Trust test= 8.42D-01 RLast= 1.07D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00934 0.01212 0.01543 0.01796 0.02062 Eigenvalues --- 0.02153 0.02154 0.02155 0.02156 0.02156 Eigenvalues --- 0.02156 0.04663 0.05774 0.06473 0.07756 Eigenvalues --- 0.09064 0.10081 0.11412 0.11648 0.13062 Eigenvalues --- 0.15391 0.15994 0.15997 0.16000 0.16025 Eigenvalues --- 0.17129 0.20561 0.22000 0.22416 0.23769 Eigenvalues --- 0.24562 0.24793 0.25795 0.32147 0.33709 Eigenvalues --- 0.33720 0.33726 0.33741 0.37229 0.37284 Eigenvalues --- 0.37686 0.40308 0.42027 0.42896 0.45699 Eigenvalues --- 0.46429 0.46736 0.48233 0.57364 0.75718 Eigenvalues --- 1.20456 RFO step: Lambda=-2.19406164D-02 EMin= 9.34399398D-03 Quartic linear search produced a step of 0.22486. Iteration 1 RMS(Cart)= 0.06635626 RMS(Int)= 0.00760767 Iteration 2 RMS(Cart)= 0.00623087 RMS(Int)= 0.00453788 Iteration 3 RMS(Cart)= 0.00005430 RMS(Int)= 0.00453766 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00453766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68578 -0.00971 0.01543 -0.03589 -0.02054 2.66524 R2 2.65179 -0.00973 0.00117 -0.01891 -0.01783 2.63395 R3 2.05908 -0.00128 -0.00078 -0.00366 -0.00445 2.05463 R4 2.62209 0.01502 -0.01868 0.02960 0.01088 2.63297 R5 2.81558 0.00869 -0.04673 0.06444 0.01716 2.83274 R6 2.66343 0.00537 0.00663 0.00594 0.01267 2.67609 R7 2.75239 0.02991 -0.03328 0.13106 0.09825 2.85064 R8 2.64224 -0.00651 -0.00055 -0.01291 -0.01339 2.62885 R9 2.06630 -0.00103 0.00050 -0.00365 -0.00315 2.06315 R10 2.63118 0.00790 0.00110 0.01616 0.01723 2.64841 R11 2.05887 -0.00045 -0.00055 -0.00124 -0.00180 2.05707 R12 2.05639 -0.00011 -0.00088 0.00023 -0.00065 2.05574 R13 2.69237 0.00120 -0.05796 0.02907 -0.02832 2.66405 R14 3.06447 0.01963 -0.00557 0.03220 0.02677 3.09124 R15 2.08750 0.00332 -0.00649 0.00766 0.00118 2.08867 R16 2.11025 0.00407 -0.00312 0.00934 0.00622 2.11647 R17 3.28131 0.04057 0.01347 0.04931 0.06232 3.34364 R18 2.14310 -0.00069 -0.04460 0.01939 -0.02520 2.11790 R19 2.10754 -0.00052 0.00155 0.00082 0.00237 2.10991 R20 2.87315 -0.03312 -0.07160 -0.01702 -0.08862 2.78453 A1 2.11013 0.00091 0.00414 -0.00589 -0.00191 2.10821 A2 2.10764 -0.00289 0.00168 -0.01652 -0.01476 2.09288 A3 2.06508 0.00197 -0.00587 0.02255 0.01675 2.08183 A4 2.09290 -0.00099 -0.00961 0.00624 -0.00322 2.08967 A5 2.02298 0.00246 0.03023 -0.00943 0.02099 2.04397 A6 2.16718 -0.00148 -0.02063 0.00306 -0.01811 2.14907 A7 2.06484 -0.00023 0.00968 0.00165 0.01112 2.07595 A8 2.20693 -0.00571 0.00991 -0.03507 -0.02465 2.18229 A9 2.00973 0.00592 -0.01970 0.03443 0.01431 2.02404 A10 2.13121 -0.00410 -0.00073 -0.01616 -0.01671 2.11451 A11 2.08657 0.00187 0.00218 0.00547 0.00754 2.09411 A12 2.06513 0.00222 -0.00149 0.01094 0.00933 2.07446 A13 2.08666 0.00072 -0.00346 0.00359 0.00018 2.08684 A14 2.09059 -0.00012 0.00101 0.00016 0.00113 2.09172 A15 2.10586 -0.00060 0.00245 -0.00366 -0.00125 2.10461 A16 2.07938 0.00362 -0.00020 0.01050 0.01018 2.08956 A17 2.09665 -0.00198 -0.00064 -0.00502 -0.00560 2.09104 A18 2.10708 -0.00164 0.00082 -0.00548 -0.00460 2.10248 A19 2.18840 0.00492 0.02270 0.00607 0.02968 2.21808 A20 1.87968 0.00214 0.00263 0.01103 0.01378 1.89346 A21 1.87923 -0.00158 -0.01472 0.00039 -0.01379 1.86544 A22 1.98409 0.00590 0.02632 0.01468 0.04004 2.02413 A23 1.87328 -0.00139 -0.00010 -0.01419 -0.01478 1.85850 A24 1.98514 -0.00404 -0.00835 -0.02374 -0.03302 1.95212 A25 1.85667 -0.00143 -0.00733 0.01099 0.00425 1.86092 A26 2.02774 0.00474 -0.00175 0.01131 0.00595 2.03369 A27 1.91774 0.01216 0.06475 0.04516 0.11032 2.02806 A28 1.66924 0.01021 0.05345 0.07070 0.13187 1.80110 A29 2.09567 -0.02271 -0.09240 -0.10458 -0.19054 1.90513 A30 1.62054 0.01114 0.02084 0.10288 0.15380 1.77434 A31 1.90120 -0.01121 -0.04630 -0.01088 -0.05618 1.84502 A32 1.81849 0.00739 0.01423 0.04279 0.06088 1.87936 A33 1.77529 0.00684 0.03071 0.02587 0.05956 1.83485 A34 3.69698 0.01495 0.05170 0.08201 0.13781 3.83480 A35 4.06422 0.01312 0.06200 0.10147 0.15276 4.21699 D1 0.03840 0.00073 0.00260 -0.00215 0.00027 0.03867 D2 -3.08659 0.00210 0.00914 0.00628 0.01571 -3.07088 D3 -3.13147 0.00029 0.00018 0.00399 0.00397 -3.12751 D4 0.02672 0.00166 0.00672 0.01241 0.01941 0.04613 D5 0.00147 0.00019 0.00112 0.00387 0.00511 0.00658 D6 3.12944 -0.00017 -0.00057 0.00397 0.00350 3.13294 D7 -3.11251 0.00070 0.00340 -0.00152 0.00193 -3.11058 D8 0.01545 0.00034 0.00171 -0.00141 0.00032 0.01577 D9 -0.05555 -0.00139 -0.00533 -0.00203 -0.00739 -0.06294 D10 3.02034 -0.00144 -0.00825 0.01900 0.01068 3.03103 D11 3.06800 -0.00284 -0.01285 -0.01131 -0.02340 3.04459 D12 -0.13930 -0.00290 -0.01576 0.00972 -0.00533 -0.14462 D13 -1.13171 -0.00265 -0.00799 -0.03179 -0.03932 -1.17103 D14 0.88340 -0.00398 -0.01438 -0.04255 -0.05665 0.82675 D15 2.93545 -0.00333 -0.01655 -0.02002 -0.03681 2.89864 D16 2.02727 -0.00121 -0.00101 -0.02299 -0.02349 2.00379 D17 -2.24080 -0.00255 -0.00740 -0.03375 -0.04082 -2.28162 D18 -0.18875 -0.00190 -0.00957 -0.01122 -0.02098 -0.20973 D19 0.03558 0.00099 0.00470 0.00355 0.00846 0.04404 D20 -3.13152 0.00071 0.00222 0.01554 0.01798 -3.11354 D21 -3.04764 0.00144 0.00644 -0.01267 -0.00654 -3.05418 D22 0.06845 0.00116 0.00397 -0.00068 0.00298 0.07143 D23 0.19401 0.00362 0.01713 -0.02026 -0.00520 0.18881 D24 2.64606 -0.01272 -0.05436 -0.12094 -0.17321 2.47285 D25 -3.01148 0.00338 0.01511 -0.00080 0.01234 -2.99914 D26 -0.55943 -0.01296 -0.05639 -0.10148 -0.15567 -0.71510 D27 0.00373 -0.00014 -0.00076 -0.00220 -0.00299 0.00074 D28 3.13259 -0.00017 -0.00115 0.00499 0.00387 3.13646 D29 -3.11266 0.00014 0.00166 -0.01397 -0.01239 -3.12505 D30 0.01619 0.00011 0.00127 -0.00679 -0.00552 0.01067 D31 -0.02206 -0.00063 -0.00200 -0.00200 -0.00396 -0.02602 D32 3.13324 -0.00027 -0.00029 -0.00212 -0.00233 3.13091 D33 3.13238 -0.00061 -0.00160 -0.00928 -0.01089 3.12149 D34 0.00450 -0.00024 0.00010 -0.00940 -0.00926 -0.00476 D35 0.11422 0.00354 0.01035 0.03801 0.05389 0.16811 D36 2.33318 -0.00959 -0.05165 -0.06346 -0.09888 2.23431 D37 -2.26402 0.00571 0.03417 0.08127 0.09194 -2.17209 D38 -0.38985 -0.00528 -0.02047 -0.04063 -0.06193 -0.45177 D39 1.49422 0.00145 0.00671 0.00324 0.00837 1.50260 D40 0.40054 0.00514 0.01957 0.02762 0.04530 0.44584 D41 -1.51275 -0.00223 0.00036 -0.02754 -0.02686 -1.53961 D42 -1.75923 0.00068 0.00182 0.01998 0.02124 -1.73799 D43 2.61067 -0.00669 -0.01738 -0.03518 -0.05092 2.55975 D44 2.46561 0.00561 0.01227 0.04368 0.05460 2.52020 D45 0.55232 -0.00176 -0.00694 -0.01148 -0.01756 0.53476 Item Value Threshold Converged? Maximum Force 0.040568 0.000450 NO RMS Force 0.008457 0.000300 NO Maximum Displacement 0.337155 0.001800 NO RMS Displacement 0.066369 0.001200 NO Predicted change in Energy=-2.110474D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.251112 -1.487483 0.106966 2 6 0 -0.844863 -1.581012 0.053114 3 6 0 -0.075501 -0.419601 0.030598 4 6 0 -0.730107 0.835307 -0.015398 5 6 0 -2.118055 0.924492 0.014209 6 6 0 -2.884754 -0.246104 0.091778 7 1 0 -2.853873 -2.391841 0.137921 8 1 0 -0.143813 1.755214 -0.060111 9 1 0 -2.599008 1.900526 -0.017402 10 1 0 -3.970768 -0.192853 0.125808 11 8 0 2.103087 -1.608347 -0.022452 12 6 0 -0.254026 -2.956746 -0.019947 13 1 0 -0.456046 -3.476082 0.934578 14 1 0 -0.820595 -3.512490 -0.810210 15 6 0 1.430279 -0.376620 0.110140 16 1 0 1.716761 -0.038115 1.139417 17 1 0 1.935981 0.387599 -0.527701 18 8 0 1.465221 -3.100869 -1.939918 19 16 0 1.455612 -3.043107 -0.467572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410384 0.000000 3 C 2.424765 1.393306 0.000000 4 C 2.779169 2.420013 1.416128 0.000000 5 C 2.417423 2.810709 2.445175 1.391126 0.000000 6 C 1.393827 2.438161 2.815271 2.413181 1.401479 7 H 1.087264 2.168123 3.408900 3.866312 3.399235 8 H 3.870880 3.410968 2.177778 1.091774 2.143188 9 H 3.408093 3.899116 3.428320 2.151159 1.088557 10 H 2.152589 3.421046 3.903023 3.402784 2.166440 11 O 4.357798 2.949046 2.482374 3.741455 4.922871 12 C 2.482578 1.499023 2.543921 3.821824 4.305785 13 H 2.803878 2.125899 3.209996 4.423306 4.793163 14 H 2.643528 2.115780 3.290606 4.420775 4.695730 15 C 3.845343 2.574895 1.508492 2.480281 3.780578 16 H 4.348636 3.181589 2.141778 2.843172 4.110781 17 H 4.631467 3.456280 2.238153 2.751531 4.125182 18 O 4.539149 3.408611 3.666873 4.900685 5.732540 19 S 4.060771 2.775071 3.078192 4.474810 5.361441 6 7 8 9 10 6 C 0.000000 7 H 2.146455 0.000000 8 H 3.397221 4.957995 0.000000 9 H 2.168316 4.302731 2.459862 0.000000 10 H 1.087851 2.466404 4.298270 2.506885 0.000000 11 O 5.171781 5.021059 4.045185 5.867019 6.238375 12 C 3.778994 2.665191 4.713421 5.393703 4.634061 13 H 4.128159 2.749512 5.334169 5.865702 4.877189 14 H 3.967822 2.507793 5.363711 5.752568 4.671157 15 C 4.317046 4.734538 2.655460 4.629990 5.404195 16 H 4.723850 5.237721 2.848971 4.870567 5.779216 17 H 4.901513 5.577728 2.532697 4.807856 5.971071 18 O 5.585674 4.845071 5.450156 6.725174 6.501828 19 S 5.193735 4.400276 5.074256 6.409532 6.158056 11 12 13 14 15 11 O 0.000000 12 C 2.715542 0.000000 13 H 3.309608 1.105278 0.000000 14 H 3.576904 1.119985 1.782836 0.000000 15 C 1.409753 3.083968 3.720832 3.968269 0.000000 16 H 1.991185 3.707632 4.072182 4.723400 1.120745 17 H 2.065673 4.029714 4.773687 4.784268 1.116515 18 O 2.512204 2.581254 3.477755 2.582757 3.409617 19 S 1.635815 1.769376 2.409964 2.349222 2.728470 16 17 18 19 16 H 0.000000 17 H 1.734524 0.000000 18 O 4.350407 3.792807 0.000000 19 S 3.417688 3.464696 1.473510 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.718939 -1.452185 -0.185956 2 6 0 0.572537 -0.633024 -0.248575 3 6 0 0.696677 0.743698 -0.073855 4 6 0 1.967876 1.282744 0.240626 5 6 0 3.093490 0.469659 0.324982 6 6 0 2.970825 -0.907269 0.094405 7 1 0 1.627344 -2.525294 -0.334922 8 1 0 2.079434 2.355981 0.407020 9 1 0 4.061256 0.907254 0.563510 10 1 0 3.843160 -1.555115 0.146805 11 8 0 -1.720064 1.216797 -0.386451 12 6 0 -0.744359 -1.316240 -0.463220 13 1 0 -0.751028 -1.753432 -1.478335 14 1 0 -0.785322 -2.176011 0.253357 15 6 0 -0.419383 1.743144 -0.250104 16 1 0 -0.257854 2.280529 -1.220256 17 1 0 -0.441412 2.590665 0.476416 18 8 0 -2.474245 -0.510231 1.274800 19 16 0 -2.185045 -0.335017 -0.159388 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1665258 0.7230629 0.5935123 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 341.7865230517 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001042 0.003500 0.001258 Ang= -0.44 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) = -0.680655734315E-01 A.U. after 17 cycles NFock= 16 Conv=0.88D-08 -V/T= 0.9980 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 -0.002392643 0.003639937 -0.001654790 2 6 0.001711787 -0.007509082 -0.001660111 3 6 0.005770985 0.013945661 -0.004379987 4 6 0.002585597 -0.002101533 0.001829877 5 6 0.001144093 -0.000261586 0.000530891 6 6 0.001227272 -0.002885487 -0.000403420 7 1 0.000050263 -0.000987676 0.000467126 8 1 0.000639756 -0.001602637 -0.000444397 9 1 -0.000778826 -0.000489428 -0.000178895 10 1 -0.000379117 0.000736316 0.000240627 11 8 0.008546480 0.007271029 0.007309966 12 6 -0.024329705 0.009774180 0.004342630 13 1 0.002813497 -0.002685421 0.000941622 14 1 -0.000748485 -0.002863962 0.001855321 15 6 -0.006524918 0.011368708 0.011909883 16 1 -0.000748775 -0.002234760 0.002277540 17 1 -0.005914199 -0.009420332 -0.007051432 18 8 -0.001260617 -0.002377275 0.004775454 19 16 0.018587555 -0.011316651 -0.020707905 ------------------------------------------------------------------- Cartesian Forces: Max 0.024329705 RMS 0.006891418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021429206 RMS 0.003451138 Search for a local minimum. Step number 7 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.95D-02 DEPred=-2.11D-02 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 5.24D-01 DXNew= 2.4000D+00 1.5713D+00 Trust test= 9.23D-01 RLast= 5.24D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00945 0.01200 0.01557 0.01836 0.02147 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02156 Eigenvalues --- 0.02190 0.04610 0.05746 0.07018 0.07684 Eigenvalues --- 0.08555 0.10170 0.11600 0.12684 0.13124 Eigenvalues --- 0.15377 0.15991 0.15999 0.16011 0.16022 Eigenvalues --- 0.17754 0.20674 0.22000 0.22320 0.23745 Eigenvalues --- 0.24466 0.24775 0.27837 0.31786 0.33709 Eigenvalues --- 0.33717 0.33726 0.33750 0.37228 0.37390 Eigenvalues --- 0.37627 0.40352 0.42188 0.43030 0.45622 Eigenvalues --- 0.46357 0.46970 0.48184 0.57490 0.67133 Eigenvalues --- 1.19965 RFO step: Lambda=-7.52674833D-03 EMin= 9.45360100D-03 Quartic linear search produced a step of 0.20714. Iteration 1 RMS(Cart)= 0.03992684 RMS(Int)= 0.00358683 Iteration 2 RMS(Cart)= 0.00330336 RMS(Int)= 0.00154450 Iteration 3 RMS(Cart)= 0.00001802 RMS(Int)= 0.00154438 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00154438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66524 0.00097 -0.00425 0.00323 -0.00105 2.66419 R2 2.63395 -0.00229 -0.00369 -0.00408 -0.00782 2.62613 R3 2.05463 0.00081 -0.00092 0.00243 0.00151 2.05614 R4 2.63297 0.00569 0.00225 0.00985 0.01204 2.64501 R5 2.83274 -0.00149 0.00356 -0.04520 -0.04214 2.79060 R6 2.67609 -0.00567 0.00262 -0.01447 -0.01179 2.66430 R7 2.85064 -0.00732 0.02035 -0.05181 -0.03102 2.81961 R8 2.62885 0.00010 -0.00277 0.00022 -0.00253 2.62632 R9 2.06315 -0.00099 -0.00065 -0.00360 -0.00425 2.05890 R10 2.64841 0.00052 0.00357 0.00062 0.00416 2.65257 R11 2.05707 -0.00009 -0.00037 -0.00068 -0.00105 2.05603 R12 2.05574 0.00042 -0.00014 0.00109 0.00095 2.05669 R13 2.66405 0.00542 -0.00587 0.01454 0.00914 2.67319 R14 3.09124 0.01255 0.00555 0.02661 0.03221 3.12346 R15 2.08867 0.00156 0.00024 0.00460 0.00485 2.09352 R16 2.11647 0.00049 0.00129 0.00201 0.00330 2.11977 R17 3.34364 0.02143 0.01291 0.04088 0.05348 3.39712 R18 2.11790 0.00123 -0.00522 0.00519 -0.00003 2.11787 R19 2.10991 -0.00510 0.00049 -0.01392 -0.01343 2.09648 R20 2.78453 -0.00469 -0.01836 -0.00724 -0.02559 2.75894 A1 2.10821 -0.00027 -0.00040 -0.00047 -0.00093 2.10729 A2 2.09288 -0.00046 -0.00306 -0.00355 -0.00661 2.08627 A3 2.08183 0.00073 0.00347 0.00426 0.00773 2.08956 A4 2.08967 -0.00185 -0.00067 -0.00643 -0.00688 2.08279 A5 2.04397 -0.00036 0.00435 -0.00046 0.00406 2.04803 A6 2.14907 0.00222 -0.00375 0.00682 0.00264 2.15170 A7 2.07595 0.00144 0.00230 0.00753 0.00958 2.08553 A8 2.18229 -0.00088 -0.00511 0.00401 -0.00055 2.18174 A9 2.02404 -0.00060 0.00296 -0.01234 -0.00981 2.01423 A10 2.11451 -0.00067 -0.00346 -0.00353 -0.00691 2.10760 A11 2.09411 -0.00110 0.00156 -0.00819 -0.00670 2.08741 A12 2.07446 0.00177 0.00193 0.01184 0.01370 2.08816 A13 2.08684 0.00084 0.00004 0.00224 0.00230 2.08915 A14 2.09172 0.00051 0.00023 0.00531 0.00552 2.09725 A15 2.10461 -0.00135 -0.00026 -0.00753 -0.00781 2.09679 A16 2.08956 0.00049 0.00211 0.00115 0.00321 2.09277 A17 2.09104 0.00048 -0.00116 0.00475 0.00360 2.09465 A18 2.10248 -0.00097 -0.00095 -0.00580 -0.00674 2.09574 A19 2.21808 -0.00106 0.00615 0.00940 0.01633 2.23441 A20 1.89346 0.00242 0.00285 0.02484 0.02782 1.92128 A21 1.86544 0.00138 -0.00286 0.00725 0.00464 1.87008 A22 2.02413 0.00014 0.00829 -0.00041 0.00726 2.03139 A23 1.85850 -0.00105 -0.00306 -0.00917 -0.01253 1.84596 A24 1.95212 -0.00226 -0.00684 -0.02776 -0.03460 1.91753 A25 1.86092 -0.00067 0.00088 0.00526 0.00623 1.86715 A26 2.03369 0.00489 0.00123 -0.00589 -0.00718 2.02651 A27 2.02806 -0.00492 0.02285 -0.06198 -0.04849 1.97957 A28 1.80110 -0.00278 0.02732 -0.00244 0.02638 1.82749 A29 1.90513 -0.00415 -0.03947 -0.08941 -0.13588 1.76925 A30 1.77434 0.00752 0.03186 0.06049 0.09405 1.86839 A31 1.84502 -0.00635 -0.01164 -0.03113 -0.04294 1.80208 A32 1.87936 0.00454 0.01261 0.04874 0.06165 1.94102 A33 1.83485 -0.00031 0.01234 0.00108 0.01497 1.84982 A34 3.83480 0.00211 0.02855 -0.00833 0.01920 3.85400 A35 4.21699 -0.00112 0.03164 -0.15481 -0.12251 4.09448 D1 0.03867 0.00029 0.00006 -0.00616 -0.00608 0.03259 D2 -3.07088 0.00008 0.00325 -0.00374 -0.00045 -3.07133 D3 -3.12751 0.00036 0.00082 0.00561 0.00641 -3.12110 D4 0.04613 0.00015 0.00402 0.00802 0.01205 0.05817 D5 0.00658 -0.00018 0.00106 -0.00044 0.00069 0.00727 D6 3.13294 -0.00002 0.00072 0.00694 0.00773 3.14066 D7 -3.11058 -0.00023 0.00040 -0.01202 -0.01162 -3.12221 D8 0.01577 -0.00007 0.00007 -0.00464 -0.00459 0.01118 D9 -0.06294 -0.00030 -0.00153 0.00968 0.00811 -0.05483 D10 3.03103 -0.00144 0.00221 -0.01187 -0.00963 3.02140 D11 3.04459 -0.00013 -0.00485 0.00695 0.00213 3.04672 D12 -0.14462 -0.00127 -0.00110 -0.01460 -0.01561 -0.16023 D13 -1.17103 -0.00230 -0.00815 -0.05991 -0.06809 -1.23912 D14 0.82675 -0.00165 -0.01173 -0.05484 -0.06653 0.76022 D15 2.89864 -0.00141 -0.00763 -0.04318 -0.05063 2.84801 D16 2.00379 -0.00243 -0.00487 -0.05714 -0.06203 1.94176 D17 -2.28162 -0.00178 -0.00845 -0.05206 -0.06046 -2.34208 D18 -0.20973 -0.00155 -0.00435 -0.04040 -0.04456 -0.25429 D19 0.04404 0.00005 0.00175 -0.00749 -0.00567 0.03837 D20 -3.11354 0.00005 0.00372 0.00129 0.00504 -3.10850 D21 -3.05418 0.00110 -0.00136 0.01176 0.01022 -3.04396 D22 0.07143 0.00110 0.00062 0.02053 0.02093 0.09236 D23 0.18881 0.00284 -0.00108 0.05722 0.05437 0.24318 D24 2.47285 -0.00367 -0.03588 -0.15555 -0.19034 2.28251 D25 -2.99914 0.00178 0.00256 0.03672 0.03774 -2.96139 D26 -0.71510 -0.00473 -0.03225 -0.17606 -0.20696 -0.92206 D27 0.00074 0.00017 -0.00062 0.00144 0.00076 0.00151 D28 3.13646 0.00006 0.00080 0.00567 0.00649 -3.14023 D29 -3.12505 0.00020 -0.00257 -0.00706 -0.00976 -3.13481 D30 0.01067 0.00008 -0.00114 -0.00283 -0.00404 0.00663 D31 -0.02602 -0.00014 -0.00082 0.00253 0.00169 -0.02433 D32 3.13091 -0.00032 -0.00048 -0.00500 -0.00544 3.12547 D33 3.12149 -0.00004 -0.00226 -0.00178 -0.00408 3.11741 D34 -0.00476 -0.00022 -0.00192 -0.00930 -0.01121 -0.01598 D35 0.16811 -0.00070 0.01116 -0.04140 -0.02736 0.14075 D36 2.23431 0.00042 -0.02048 0.11341 0.09515 2.32946 D37 -2.17209 0.00612 0.01904 0.14810 0.15958 -2.01251 D38 -0.45177 0.00016 -0.01283 0.00113 -0.01293 -0.46470 D39 1.50260 -0.00113 0.00173 0.00918 0.00947 1.51207 D40 0.44584 0.00121 0.00938 0.03790 0.04665 0.49249 D41 -1.53961 -0.00108 -0.00556 -0.00412 -0.01011 -1.54972 D42 -1.73799 -0.00029 0.00440 0.02809 0.03254 -1.70545 D43 2.55975 -0.00258 -0.01055 -0.01393 -0.02422 2.53553 D44 2.52020 0.00256 0.01131 0.05063 0.06165 2.58186 D45 0.53476 0.00027 -0.00364 0.00862 0.00489 0.53965 Item Value Threshold Converged? Maximum Force 0.021429 0.000450 NO RMS Force 0.003451 0.000300 NO Maximum Displacement 0.212473 0.001800 NO RMS Displacement 0.040897 0.001200 NO Predicted change in Energy=-4.798233D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.251847 -1.488317 0.086265 2 6 0 -0.845458 -1.582635 0.058058 3 6 0 -0.079564 -0.411101 0.053995 4 6 0 -0.726425 0.840893 0.010861 5 6 0 -2.113659 0.924772 0.018234 6 6 0 -2.881102 -0.249350 0.071018 7 1 0 -2.850000 -2.396932 0.108902 8 1 0 -0.131591 1.753057 -0.023709 9 1 0 -2.602810 1.895991 -0.016602 10 1 0 -3.967645 -0.190288 0.092255 11 8 0 2.088564 -1.585963 -0.010164 12 6 0 -0.257692 -2.935361 -0.015287 13 1 0 -0.400441 -3.464822 0.947318 14 1 0 -0.851002 -3.513175 -0.771856 15 6 0 1.406943 -0.359903 0.172154 16 1 0 1.755112 0.013590 1.169810 17 1 0 1.889011 0.275163 -0.599265 18 8 0 1.457724 -3.122330 -1.972639 19 16 0 1.466305 -3.031422 -0.515531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409831 0.000000 3 C 2.424923 1.399679 0.000000 4 C 2.785286 2.426909 1.409887 0.000000 5 C 2.418000 2.810162 2.433800 1.389787 0.000000 6 C 1.389688 2.433447 2.806255 2.415550 1.403680 7 H 1.088063 2.164222 3.409085 3.873332 3.403548 8 H 3.874801 3.412204 2.166177 1.089525 2.148583 9 H 3.404012 3.898038 3.419712 2.152860 1.088002 10 H 2.151482 3.418750 3.894534 3.402274 2.164741 11 O 4.342580 2.934817 2.466819 3.716751 4.895230 12 C 2.465949 1.476724 2.531485 3.805324 4.283266 13 H 2.841776 2.128720 3.197843 4.418416 4.802796 14 H 2.607449 2.101374 3.301516 4.425616 4.681231 15 C 3.829810 2.565425 1.492074 2.453403 3.750830 16 H 4.414240 3.247597 2.188936 2.861052 4.138088 17 H 4.552639 3.370580 2.184718 2.744596 4.101788 18 O 4.546428 3.434973 3.717696 4.940842 5.753033 19 S 4.070380 2.787873 3.095182 4.481069 5.362138 6 7 8 9 10 6 C 0.000000 7 H 2.148141 0.000000 8 H 3.402708 4.962836 0.000000 9 H 2.165090 4.301865 2.475360 0.000000 10 H 1.088354 2.473598 4.301784 2.495433 0.000000 11 O 5.146912 5.006123 4.009779 5.842349 6.215792 12 C 3.755580 2.650545 4.690121 5.370432 4.616355 13 H 4.154616 2.800655 5.314267 5.875193 4.917179 14 H 3.935009 2.453106 5.367539 5.735706 4.636996 15 C 4.290662 4.719646 2.621077 4.604651 5.377857 16 H 4.771893 5.305017 2.830173 4.893107 5.826889 17 H 4.845448 5.486330 2.568709 4.810721 5.915679 18 O 5.590703 4.838957 5.485768 6.745189 6.503483 19 S 5.194604 4.407152 5.068175 6.409839 6.161920 11 12 13 14 15 11 O 0.000000 12 C 2.706625 0.000000 13 H 3.262212 1.107842 0.000000 14 H 3.596577 1.121731 1.777892 0.000000 15 C 1.414593 3.072317 3.675329 3.991566 0.000000 16 H 2.015465 3.761934 4.098202 4.795828 1.120730 17 H 1.962308 3.905999 4.649839 4.678564 1.109407 18 O 2.570932 2.609375 3.477963 2.631512 3.497674 19 S 1.652862 1.797676 2.410914 2.380693 2.759248 16 17 18 19 16 H 0.000000 17 H 1.793314 0.000000 18 O 4.449429 3.689868 0.000000 19 S 3.492260 3.334546 1.459967 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.708980 -1.458964 -0.195028 2 6 0 0.569530 -0.632210 -0.270874 3 6 0 0.709098 0.747142 -0.078493 4 6 0 1.972696 1.277351 0.253138 5 6 0 3.087395 0.452543 0.346117 6 6 0 2.955880 -0.924122 0.105665 7 1 0 1.607293 -2.529157 -0.363041 8 1 0 2.077047 2.346726 0.433730 9 1 0 4.057702 0.871791 0.603960 10 1 0 3.827537 -1.573391 0.162042 11 8 0 -1.689311 1.238247 -0.381224 12 6 0 -0.731557 -1.290222 -0.505203 13 1 0 -0.783166 -1.671913 -1.543934 14 1 0 -0.767382 -2.196603 0.154699 15 6 0 -0.375987 1.752616 -0.273169 16 1 0 -0.237338 2.374760 -1.194987 17 1 0 -0.485283 2.454103 0.579331 18 8 0 -2.500385 -0.559150 1.268387 19 16 0 -2.197191 -0.315869 -0.138877 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1521101 0.7224121 0.5931750 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 341.7320004650 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.007958 0.001169 0.002392 Ang= -0.96 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) = -0.715102483213E-01 A.U. after 17 cycles NFock= 16 Conv=0.64D-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 -0.001727639 0.000800495 -0.000891457 2 6 0.000666999 0.007108960 -0.001472023 3 6 -0.002629014 0.006398625 0.004702772 4 6 -0.000746516 -0.000052434 0.000566138 5 6 -0.002028426 -0.000664304 -0.000263558 6 6 -0.000157743 0.002088249 0.000048681 7 1 -0.000481609 -0.000408755 0.000097542 8 1 0.000117660 0.000292234 0.000039422 9 1 -0.000435611 0.000023268 0.000052508 10 1 -0.000332634 0.000461513 0.000031403 11 8 0.007249981 -0.008372316 0.010312983 12 6 -0.010708487 -0.006608815 0.000785246 13 1 0.002178815 -0.000755771 0.000391771 14 1 0.001594810 -0.002599528 0.001996702 15 6 0.006373703 0.002067093 -0.005640583 16 1 -0.004095124 -0.004104702 -0.002325765 17 1 -0.003547072 0.006617369 -0.002532301 18 8 -0.001308150 0.000681260 -0.002011374 19 16 0.010016057 -0.002972440 -0.003888108 ------------------------------------------------------------------- Cartesian Forces: Max 0.010708487 RMS 0.003871217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011301056 RMS 0.002575436 Search for a local minimum. Step number 8 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.44D-03 DEPred=-4.80D-03 R= 7.18D-01 TightC=F SS= 1.41D+00 RLast= 4.61D-01 DXNew= 2.6426D+00 1.3831D+00 Trust test= 7.18D-01 RLast= 4.61D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00953 0.01159 0.01644 0.01952 0.02151 Eigenvalues --- 0.02153 0.02154 0.02155 0.02156 0.02156 Eigenvalues --- 0.03803 0.04430 0.05722 0.06436 0.07565 Eigenvalues --- 0.08296 0.10276 0.11695 0.12663 0.13216 Eigenvalues --- 0.15770 0.15990 0.16002 0.16016 0.16079 Eigenvalues --- 0.17683 0.20788 0.21997 0.22257 0.23602 Eigenvalues --- 0.24208 0.24758 0.28207 0.31760 0.33709 Eigenvalues --- 0.33719 0.33726 0.33744 0.37225 0.37479 Eigenvalues --- 0.37851 0.40885 0.42106 0.43038 0.45802 Eigenvalues --- 0.46668 0.47030 0.48518 0.57505 0.61928 Eigenvalues --- 1.19677 RFO step: Lambda=-3.56890281D-03 EMin= 9.53391427D-03 Quartic linear search produced a step of -0.17298. Iteration 1 RMS(Cart)= 0.02999349 RMS(Int)= 0.00075188 Iteration 2 RMS(Cart)= 0.00080876 RMS(Int)= 0.00033673 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00033673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66419 0.00372 0.00018 0.00485 0.00501 2.66920 R2 2.62613 0.00167 0.00135 -0.00006 0.00133 2.62746 R3 2.05614 0.00061 -0.00026 0.00284 0.00258 2.05872 R4 2.64501 0.00178 -0.00208 0.01060 0.00841 2.65342 R5 2.79060 0.01130 0.00729 0.04263 0.05014 2.84074 R6 2.66430 0.00187 0.00204 -0.00629 -0.00429 2.66001 R7 2.81961 0.00398 0.00537 -0.01291 -0.00780 2.81181 R8 2.62632 0.00157 0.00044 0.00234 0.00279 2.62911 R9 2.05890 0.00031 0.00074 -0.00164 -0.00090 2.05800 R10 2.65257 -0.00169 -0.00072 -0.00181 -0.00248 2.65010 R11 2.05603 0.00021 0.00018 0.00011 0.00029 2.05632 R12 2.05669 0.00036 -0.00016 0.00164 0.00147 2.05816 R13 2.67319 0.01031 -0.00158 0.03366 0.03184 2.70503 R14 3.12346 0.00288 -0.00557 0.02035 0.01472 3.13818 R15 2.09352 0.00042 -0.00084 0.00417 0.00333 2.09685 R16 2.11977 -0.00085 -0.00057 -0.00031 -0.00088 2.11888 R17 3.39712 0.01038 -0.00925 0.03255 0.02361 3.42073 R18 2.11787 -0.00471 0.00001 -0.00259 -0.00258 2.11529 R19 2.09648 0.00401 0.00232 0.00047 0.00279 2.09927 R20 2.75894 0.00197 0.00443 0.00489 0.00931 2.76825 A1 2.10729 0.00093 0.00016 0.00195 0.00205 2.10933 A2 2.08627 -0.00028 0.00114 -0.00358 -0.00244 2.08383 A3 2.08956 -0.00064 -0.00134 0.00179 0.00045 2.09002 A4 2.08279 -0.00158 0.00119 -0.00688 -0.00571 2.07709 A5 2.04803 0.00073 -0.00070 0.00097 0.00045 2.04848 A6 2.15170 0.00087 -0.00046 0.00644 0.00570 2.15740 A7 2.08553 -0.00032 -0.00166 0.00441 0.00288 2.08841 A8 2.18174 -0.00209 0.00009 -0.00944 -0.01018 2.17156 A9 2.01423 0.00243 0.00170 0.00648 0.00852 2.02275 A10 2.10760 0.00093 0.00119 -0.00090 0.00018 2.10778 A11 2.08741 -0.00040 0.00116 -0.00544 -0.00426 2.08315 A12 2.08816 -0.00052 -0.00237 0.00641 0.00406 2.09223 A13 2.08915 0.00004 -0.00040 0.00100 0.00060 2.08975 A14 2.09725 0.00037 -0.00096 0.00539 0.00443 2.10168 A15 2.09679 -0.00041 0.00135 -0.00639 -0.00504 2.09175 A16 2.09277 0.00003 -0.00055 0.00088 0.00035 2.09312 A17 2.09465 0.00044 -0.00062 0.00519 0.00455 2.09919 A18 2.09574 -0.00047 0.00117 -0.00602 -0.00488 2.09087 A19 2.23441 -0.00276 -0.00283 -0.00907 -0.01262 2.22179 A20 1.92128 0.00155 -0.00481 0.02012 0.01525 1.93652 A21 1.87008 0.00246 -0.00080 0.02236 0.02140 1.89148 A22 2.03139 -0.00051 -0.00126 -0.00257 -0.00399 2.02740 A23 1.84596 -0.00069 0.00217 -0.00968 -0.00773 1.83824 A24 1.91753 -0.00206 0.00598 -0.03511 -0.02896 1.88857 A25 1.86715 -0.00072 -0.00108 0.00538 0.00416 1.87131 A26 2.02651 0.00439 0.00124 0.02221 0.02330 2.04981 A27 1.97957 -0.00499 0.00839 -0.03216 -0.02328 1.95629 A28 1.82749 -0.00252 -0.00456 0.00096 -0.00381 1.82368 A29 1.76925 0.00500 0.02351 0.02042 0.04530 1.81454 A30 1.86839 0.00290 -0.01627 0.08647 0.06867 1.93706 A31 1.80208 0.00020 0.00743 -0.01406 -0.00678 1.79531 A32 1.94102 0.00066 -0.01066 0.03328 0.02273 1.96374 A33 1.84982 -0.00131 -0.00259 0.00058 -0.00235 1.84747 A34 3.85400 0.00187 -0.00332 0.02317 0.01949 3.87349 A35 4.09448 0.00398 0.02119 0.08824 0.11013 4.20461 D1 0.03259 -0.00023 0.00105 -0.00870 -0.00760 0.02499 D2 -3.07133 -0.00086 0.00008 -0.02394 -0.02363 -3.09496 D3 -3.12110 0.00009 -0.00111 0.00729 0.00617 -3.11493 D4 0.05817 -0.00053 -0.00208 -0.00796 -0.00986 0.04831 D5 0.00727 -0.00006 -0.00012 0.00162 0.00156 0.00883 D6 3.14066 0.00012 -0.00134 0.00799 0.00666 -3.13586 D7 -3.12221 -0.00039 0.00201 -0.01436 -0.01224 -3.13444 D8 0.01118 -0.00021 0.00079 -0.00798 -0.00713 0.00405 D9 -0.05483 0.00050 -0.00140 0.01079 0.00925 -0.04558 D10 3.02140 0.00097 0.00167 0.03903 0.04038 3.06178 D11 3.04672 0.00116 -0.00037 0.02685 0.02620 3.07293 D12 -0.16023 0.00162 0.00270 0.05509 0.05733 -0.10290 D13 -1.23912 -0.00096 0.01178 -0.05077 -0.03921 -1.27833 D14 0.76022 0.00035 0.01151 -0.03987 -0.02837 0.73185 D15 2.84801 0.00093 0.00876 -0.01790 -0.00940 2.83861 D16 1.94176 -0.00156 0.01073 -0.06636 -0.05576 1.88600 D17 -2.34208 -0.00025 0.01046 -0.05545 -0.04493 -2.38701 D18 -0.25429 0.00034 0.00771 -0.03349 -0.02596 -0.28025 D19 0.03837 -0.00037 0.00098 -0.00620 -0.00510 0.03327 D20 -3.10850 -0.00008 -0.00087 0.00849 0.00767 -3.10083 D21 -3.04396 -0.00064 -0.00177 -0.03122 -0.03297 -3.07693 D22 0.09236 -0.00035 -0.00362 -0.01653 -0.02021 0.07215 D23 0.24318 -0.00251 -0.00940 -0.06618 -0.07531 0.16787 D24 2.28251 0.00354 0.03292 -0.04737 -0.01533 2.26717 D25 -2.96139 -0.00214 -0.00653 -0.03901 -0.04540 -3.00679 D26 -0.92206 0.00390 0.03580 -0.02020 0.01457 -0.90749 D27 0.00151 0.00012 -0.00013 -0.00058 -0.00076 0.00075 D28 -3.14023 0.00012 -0.00112 0.00476 0.00361 -3.13662 D29 -3.13481 -0.00017 0.00169 -0.01524 -0.01356 3.13481 D30 0.00663 -0.00017 0.00070 -0.00990 -0.00919 -0.00256 D31 -0.02433 0.00011 -0.00029 0.00287 0.00254 -0.02179 D32 3.12547 -0.00008 0.00094 -0.00356 -0.00258 3.12288 D33 3.11741 0.00011 0.00071 -0.00247 -0.00181 3.11560 D34 -0.01598 -0.00008 0.00194 -0.00890 -0.00693 -0.02290 D35 0.14075 0.00236 0.00473 0.06466 0.06940 0.21015 D36 2.32946 -0.00162 -0.01646 -0.02358 -0.04073 2.28873 D37 -2.01251 0.00252 -0.02760 0.07758 0.05050 -1.96201 D38 -0.46470 -0.00098 0.00224 -0.04420 -0.04137 -0.50607 D39 1.51207 -0.00211 -0.00164 -0.03680 -0.03805 1.47402 D40 0.49249 0.00010 -0.00807 0.02357 0.01583 0.50832 D41 -1.54972 -0.00019 0.00175 -0.00768 -0.00561 -1.55533 D42 -1.70545 0.00017 -0.00563 0.02865 0.02299 -1.68246 D43 2.53553 -0.00012 0.00419 -0.00259 0.00155 2.53708 D44 2.58186 0.00239 -0.01066 0.05466 0.04399 2.62585 D45 0.53965 0.00211 -0.00085 0.02341 0.02255 0.56220 Item Value Threshold Converged? Maximum Force 0.011301 0.000450 NO RMS Force 0.002575 0.000300 NO Maximum Displacement 0.142892 0.001800 NO RMS Displacement 0.030093 0.001200 NO Predicted change in Energy=-2.072881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.253291 -1.474249 0.064644 2 6 0 -0.844362 -1.572899 0.047554 3 6 0 -0.079149 -0.395669 0.060349 4 6 0 -0.724646 0.854940 0.034052 5 6 0 -2.113352 0.939241 0.035267 6 6 0 -2.881350 -0.233790 0.063898 7 1 0 -2.852850 -2.383720 0.080160 8 1 0 -0.125997 1.764239 0.005446 9 1 0 -2.606451 1.908937 0.010195 10 1 0 -3.968376 -0.168698 0.082554 11 8 0 2.105728 -1.599489 0.001118 12 6 0 -0.248821 -2.951848 -0.012564 13 1 0 -0.356629 -3.473446 0.960853 14 1 0 -0.842274 -3.561609 -0.742794 15 6 0 1.406055 -0.358756 0.142744 16 1 0 1.679497 0.001675 1.166604 17 1 0 1.851808 0.291281 -0.640085 18 8 0 1.472288 -3.163895 -1.978299 19 16 0 1.486594 -3.050380 -0.517878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412482 0.000000 3 C 2.426983 1.404132 0.000000 4 C 2.786182 2.430827 1.407616 0.000000 5 C 2.417721 2.814487 2.433228 1.391263 0.000000 6 C 1.390394 2.437786 2.806875 2.416112 1.402370 7 H 1.089426 2.166222 3.412646 3.875602 3.404547 8 H 3.875137 3.413842 2.161114 1.089048 2.151998 9 H 3.402004 3.902504 3.420670 2.157005 1.088157 10 H 2.155527 3.425269 3.895907 3.401760 2.161221 11 O 4.361281 2.950575 2.495271 3.746508 4.924120 12 C 2.491417 1.503257 2.562841 3.836693 4.315013 13 H 2.897811 2.164273 3.218791 4.441770 4.838863 14 H 2.645752 2.140005 3.354188 4.485893 4.741168 15 C 3.826387 2.558824 1.487945 2.454538 3.752675 16 H 4.342751 3.178273 2.115306 2.791171 4.067512 17 H 4.523890 3.349231 2.165896 2.722185 4.074120 18 O 4.572577 3.464421 3.771752 5.002710 5.809216 19 S 4.100032 2.817093 3.135822 4.521695 5.402097 6 7 8 9 10 6 C 0.000000 7 H 2.150180 0.000000 8 H 3.404043 4.964562 0.000000 9 H 2.160957 4.300292 2.484676 0.000000 10 H 1.089133 2.480066 4.301868 2.485285 0.000000 11 O 5.171076 5.020833 4.036741 5.874842 6.240876 12 C 3.784692 2.666896 4.717720 5.402422 4.646510 13 H 4.204060 2.862559 5.329103 5.910626 4.973679 14 H 3.985344 2.471254 5.425641 5.797085 4.686743 15 C 4.289950 4.716213 2.621667 4.610879 5.378127 16 H 4.698162 5.235708 2.777539 4.831592 5.753491 17 H 4.813946 5.459688 2.549123 4.787040 5.882885 18 O 5.631185 4.853117 5.547636 6.806162 6.543634 19 S 5.229777 4.430898 5.104397 6.451876 6.198492 11 12 13 14 15 11 O 0.000000 12 C 2.715320 0.000000 13 H 3.239754 1.109607 0.000000 14 H 3.618568 1.121263 1.773707 0.000000 15 C 1.431439 3.080075 3.671192 4.012160 0.000000 16 H 2.025773 3.719159 4.032940 4.764675 1.119362 17 H 2.012617 3.914628 4.649018 4.702488 1.110885 18 O 2.601289 2.621316 3.475540 2.653648 3.517387 19 S 1.660653 1.810170 2.400646 2.394904 2.772678 16 17 18 19 16 H 0.000000 17 H 1.837849 0.000000 18 O 4.467011 3.724660 0.000000 19 S 3.491380 3.363779 1.464896 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.710156 -1.466752 -0.177423 2 6 0 0.575007 -0.630393 -0.261368 3 6 0 0.733328 0.752778 -0.078722 4 6 0 2.002514 1.272766 0.237760 5 6 0 3.110539 0.436828 0.333153 6 6 0 2.964195 -0.940083 0.111024 7 1 0 1.598654 -2.537752 -0.342877 8 1 0 2.112314 2.341499 0.416025 9 1 0 4.088196 0.844260 0.582699 10 1 0 3.834044 -1.593002 0.168205 11 8 0 -1.690950 1.255008 -0.390196 12 6 0 -0.751701 -1.289556 -0.516570 13 1 0 -0.826629 -1.636742 -1.567796 14 1 0 -0.810267 -2.219298 0.107435 15 6 0 -0.357484 1.752344 -0.236764 16 1 0 -0.160736 2.321904 -1.180090 17 1 0 -0.425575 2.437654 0.634889 18 8 0 -2.535168 -0.566952 1.263427 19 16 0 -2.220024 -0.299410 -0.141929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1510917 0.7116120 0.5852125 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7419298741 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001746 0.000381 0.003300 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) = -0.728340503800E-01 A.U. after 17 cycles NFock= 16 Conv=0.26D-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 0.002528816 -0.001832311 0.000240594 2 6 0.003635849 -0.006171407 -0.001214328 3 6 -0.008722392 -0.006019401 -0.002271134 4 6 -0.002091706 0.000528748 -0.000386798 5 6 -0.000833438 -0.000223283 -0.000251886 6 6 -0.000079393 0.001346626 0.000284045 7 1 -0.000029478 0.000219843 -0.000413479 8 1 -0.000254580 0.000906719 0.000455437 9 1 0.000195128 0.000283205 0.000205251 10 1 0.000010829 -0.000213708 -0.000222326 11 8 -0.001382516 0.002753942 0.007098536 12 6 -0.011647843 0.007176520 0.001024537 13 1 0.000355707 0.002423080 -0.000560984 14 1 0.001825466 0.001109827 0.002593577 15 6 0.007274124 -0.004398330 -0.000877301 16 1 0.004890785 -0.001981925 -0.003265518 17 1 0.000000746 0.001289678 0.000846610 18 8 -0.000969375 0.002025627 0.003319721 19 16 0.005293270 0.000776551 -0.006604554 ------------------------------------------------------------------- Cartesian Forces: Max 0.011647843 RMS 0.003395254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011657583 RMS 0.002185034 Search for a local minimum. Step number 9 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.32D-03 DEPred=-2.07D-03 R= 6.39D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 2.6426D+00 7.8342D-01 Trust test= 6.39D-01 RLast= 2.61D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00898 0.01012 0.01610 0.01937 0.02153 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02164 Eigenvalues --- 0.03140 0.04806 0.05836 0.07270 0.07452 Eigenvalues --- 0.08435 0.10367 0.11852 0.12547 0.13222 Eigenvalues --- 0.15953 0.15999 0.16010 0.16015 0.16350 Eigenvalues --- 0.20559 0.21487 0.22007 0.22111 0.23412 Eigenvalues --- 0.24259 0.24827 0.30234 0.33683 0.33709 Eigenvalues --- 0.33726 0.33738 0.34416 0.37166 0.37840 Eigenvalues --- 0.38047 0.41285 0.42993 0.44296 0.45784 Eigenvalues --- 0.46808 0.47665 0.50238 0.57658 0.57819 Eigenvalues --- 1.19454 RFO step: Lambda=-1.52658333D-03 EMin= 8.98045191D-03 Quartic linear search produced a step of -0.24162. Iteration 1 RMS(Cart)= 0.02368907 RMS(Int)= 0.00034597 Iteration 2 RMS(Cart)= 0.00037382 RMS(Int)= 0.00005990 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66920 -0.00191 -0.00121 0.00183 0.00062 2.66982 R2 2.62746 0.00070 -0.00032 0.00052 0.00020 2.62766 R3 2.05872 -0.00017 -0.00062 0.00127 0.00065 2.05937 R4 2.65342 -0.00327 -0.00203 0.00288 0.00084 2.65426 R5 2.84074 -0.01166 -0.01211 -0.02604 -0.03817 2.80257 R6 2.66001 0.00303 0.00104 0.00328 0.00431 2.66432 R7 2.81181 0.01029 0.00189 0.03196 0.03386 2.84567 R8 2.62911 0.00009 -0.00067 0.00163 0.00096 2.63007 R9 2.05800 0.00061 0.00022 0.00055 0.00077 2.05877 R10 2.65010 -0.00090 0.00060 -0.00243 -0.00182 2.64828 R11 2.05632 0.00016 -0.00007 0.00044 0.00037 2.05669 R12 2.05816 -0.00003 -0.00036 0.00086 0.00050 2.05867 R13 2.70503 -0.00630 -0.00769 0.00924 0.00157 2.70660 R14 3.13818 -0.00158 -0.00356 0.00941 0.00587 3.14405 R15 2.09685 -0.00167 -0.00081 0.00001 -0.00080 2.09606 R16 2.11888 -0.00326 0.00021 -0.00590 -0.00569 2.11320 R17 3.42073 0.00497 -0.00570 0.02138 0.01564 3.43637 R18 2.11529 -0.00243 0.00062 -0.00882 -0.00820 2.10709 R19 2.09927 0.00016 -0.00067 0.00202 0.00135 2.10061 R20 2.76825 -0.00346 -0.00225 -0.00362 -0.00587 2.76238 A1 2.10933 0.00035 -0.00049 0.00300 0.00250 2.11183 A2 2.08383 -0.00003 0.00059 -0.00187 -0.00127 2.08256 A3 2.09002 -0.00032 -0.00011 -0.00114 -0.00123 2.08878 A4 2.07709 0.00151 0.00138 -0.00202 -0.00065 2.07644 A5 2.04848 -0.00163 -0.00011 -0.00216 -0.00223 2.04625 A6 2.15740 0.00012 -0.00138 0.00441 0.00300 2.16041 A7 2.08841 -0.00144 -0.00070 -0.00159 -0.00230 2.08611 A8 2.17156 -0.00009 0.00246 -0.00738 -0.00489 2.16667 A9 2.02275 0.00154 -0.00206 0.00940 0.00738 2.03013 A10 2.10778 0.00049 -0.00004 0.00212 0.00207 2.10985 A11 2.08315 0.00048 0.00103 -0.00074 0.00031 2.08346 A12 2.09223 -0.00097 -0.00098 -0.00141 -0.00238 2.08985 A13 2.08975 -0.00053 -0.00015 -0.00066 -0.00081 2.08894 A14 2.10168 -0.00005 -0.00107 0.00239 0.00132 2.10300 A15 2.09175 0.00057 0.00122 -0.00174 -0.00052 2.09123 A16 2.09312 -0.00037 -0.00009 -0.00031 -0.00040 2.09272 A17 2.09919 -0.00003 -0.00110 0.00236 0.00127 2.10046 A18 2.09087 0.00040 0.00118 -0.00204 -0.00086 2.09001 A19 2.22179 -0.00308 0.00305 -0.01671 -0.01365 2.20814 A20 1.93652 -0.00043 -0.00368 0.01063 0.00701 1.94354 A21 1.89148 -0.00040 -0.00517 0.01251 0.00735 1.89883 A22 2.02740 0.00043 0.00096 0.00319 0.00409 2.03149 A23 1.83824 0.00036 0.00187 -0.00503 -0.00318 1.83506 A24 1.88857 0.00008 0.00700 -0.02274 -0.01575 1.87282 A25 1.87131 -0.00002 -0.00101 0.00057 -0.00042 1.87089 A26 2.04981 0.00059 -0.00563 0.00734 0.00169 2.05150 A27 1.95629 -0.00046 0.00563 -0.02905 -0.02319 1.93310 A28 1.82368 -0.00478 0.00092 -0.03321 -0.03223 1.79145 A29 1.81454 0.00055 -0.01094 0.01180 0.00079 1.81533 A30 1.93706 -0.00168 -0.01659 0.02578 0.00950 1.94656 A31 1.79531 0.00175 0.00164 -0.00416 -0.00258 1.79273 A32 1.96374 -0.00001 -0.00549 0.02014 0.01468 1.97842 A33 1.84747 -0.00184 0.00057 -0.00529 -0.00473 1.84274 A34 3.87349 -0.00419 -0.00471 -0.02588 -0.03054 3.84295 A35 4.20461 -0.00335 -0.02661 -0.00365 -0.03045 4.17416 D1 0.02499 -0.00019 0.00184 -0.00996 -0.00815 0.01683 D2 -3.09496 -0.00026 0.00571 -0.02125 -0.01558 -3.11053 D3 -3.11493 -0.00028 -0.00149 -0.00402 -0.00552 -3.12045 D4 0.04831 -0.00034 0.00238 -0.01531 -0.01295 0.03537 D5 0.00883 -0.00002 -0.00038 -0.00031 -0.00070 0.00813 D6 -3.13586 -0.00004 -0.00161 0.00264 0.00103 -3.13483 D7 -3.13444 0.00007 0.00296 -0.00627 -0.00334 -3.13778 D8 0.00405 0.00005 0.00172 -0.00333 -0.00161 0.00244 D9 -0.04558 0.00037 -0.00224 0.01463 0.01241 -0.03317 D10 3.06178 0.00031 -0.00976 0.03022 0.02049 3.08227 D11 3.07293 0.00041 -0.00633 0.02657 0.02028 3.09320 D12 -0.10290 0.00036 -0.01385 0.04216 0.02836 -0.07454 D13 -1.27833 0.00013 0.00947 -0.04070 -0.03120 -1.30953 D14 0.73185 0.00008 0.00686 -0.03370 -0.02683 0.70501 D15 2.83861 0.00004 0.00227 -0.02118 -0.01886 2.81975 D16 1.88600 0.00004 0.01347 -0.05246 -0.03896 1.84703 D17 -2.38701 0.00000 0.01086 -0.04546 -0.03460 -2.42161 D18 -0.28025 -0.00005 0.00627 -0.03294 -0.02662 -0.30687 D19 0.03327 -0.00025 0.00123 -0.00912 -0.00791 0.02536 D20 -3.10083 -0.00038 -0.00185 -0.00558 -0.00743 -3.10826 D21 -3.07693 -0.00018 0.00797 -0.02311 -0.01516 -3.09209 D22 0.07215 -0.00030 0.00488 -0.01957 -0.01468 0.05747 D23 0.16787 -0.00016 0.01820 -0.04792 -0.02982 0.13806 D24 2.26717 0.00067 0.00371 -0.05048 -0.04660 2.22057 D25 -3.00679 -0.00026 0.01097 -0.03304 -0.02213 -3.02892 D26 -0.90749 0.00057 -0.00352 -0.03560 -0.03892 -0.94640 D27 0.00075 -0.00003 0.00018 -0.00125 -0.00106 -0.00030 D28 -3.13662 -0.00005 -0.00087 0.00040 -0.00047 -3.13709 D29 3.13481 0.00010 0.00328 -0.00480 -0.00152 3.13329 D30 -0.00256 0.00008 0.00222 -0.00316 -0.00093 -0.00350 D31 -0.02179 0.00018 -0.00061 0.00596 0.00536 -0.01644 D32 3.12288 0.00020 0.00062 0.00302 0.00364 3.12652 D33 3.11560 0.00019 0.00044 0.00433 0.00478 3.12038 D34 -0.02290 0.00021 0.00167 0.00139 0.00306 -0.01984 D35 0.21015 0.00023 -0.01677 0.04968 0.03282 0.24298 D36 2.28873 0.00358 0.00984 0.05333 0.06327 2.35200 D37 -1.96201 0.00000 -0.01220 0.07332 0.06124 -1.90077 D38 -0.50607 0.00009 0.01000 -0.03753 -0.02749 -0.53356 D39 1.47402 -0.00109 0.00919 -0.03735 -0.02814 1.44588 D40 0.50832 0.00142 -0.00383 0.03176 0.02791 0.53623 D41 -1.55533 0.00141 0.00136 0.01327 0.01460 -1.54073 D42 -1.68246 0.00161 -0.00555 0.03411 0.02860 -1.65386 D43 2.53708 0.00160 -0.00037 0.01562 0.01529 2.55237 D44 2.62585 0.00117 -0.01063 0.05051 0.03987 2.66572 D45 0.56220 0.00116 -0.00545 0.03202 0.02657 0.58877 Item Value Threshold Converged? Maximum Force 0.011658 0.000450 NO RMS Force 0.002185 0.000300 NO Maximum Displacement 0.125558 0.001800 NO RMS Displacement 0.023688 0.001200 NO Predicted change in Energy=-9.536176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.253790 -1.476439 0.043418 2 6 0 -0.844293 -1.573109 0.042607 3 6 0 -0.081482 -0.393989 0.067614 4 6 0 -0.733655 0.855908 0.052194 5 6 0 -2.123048 0.936719 0.042827 6 6 0 -2.886693 -0.238337 0.048401 7 1 0 -2.851233 -2.387846 0.044172 8 1 0 -0.139121 1.768757 0.040019 9 1 0 -2.619836 1.904940 0.026714 10 1 0 -3.974296 -0.176173 0.055334 11 8 0 2.118556 -1.606853 0.018181 12 6 0 -0.257222 -2.934232 -0.003786 13 1 0 -0.344170 -3.445272 0.976810 14 1 0 -0.853753 -3.559903 -0.713138 15 6 0 1.422120 -0.361589 0.143457 16 1 0 1.745939 -0.000816 1.147580 17 1 0 1.844256 0.265993 -0.671154 18 8 0 1.453412 -3.158875 -1.977319 19 16 0 1.482731 -3.047017 -0.520112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412808 0.000000 3 C 2.427181 1.404575 0.000000 4 C 2.784013 2.431554 1.409897 0.000000 5 C 2.416698 2.816816 2.437087 1.391772 0.000000 6 C 1.390500 2.439887 2.809592 2.415152 1.401407 7 H 1.089771 2.166012 3.412849 3.873776 3.403379 8 H 3.873388 3.415456 2.163690 1.089455 2.151339 9 H 3.401175 3.905077 3.424907 2.158424 1.088352 10 H 2.156612 3.427610 3.898923 3.401022 2.160047 11 O 4.374363 2.963142 2.512698 3.768483 4.945864 12 C 2.472584 1.483058 2.547316 3.820377 4.297411 13 H 2.897270 2.151245 3.194679 4.416646 4.820641 14 H 2.621698 2.125697 3.350968 4.483251 4.733097 15 C 3.842553 2.571883 1.505862 2.477498 3.776764 16 H 4.403915 3.225271 2.158791 2.842927 4.131405 17 H 4.510062 3.334673 2.165599 2.741689 4.086458 18 O 4.545031 3.445896 3.765932 5.002067 5.800513 19 S 4.092171 2.811423 3.135401 4.524680 5.402656 6 7 8 9 10 6 C 0.000000 7 H 2.149806 0.000000 8 H 3.402594 4.963156 0.000000 9 H 2.159934 4.299053 2.484486 0.000000 10 H 1.089400 2.480503 4.300180 2.483225 0.000000 11 O 5.189053 5.030848 4.061075 5.897892 6.258680 12 C 3.766258 2.651364 4.704676 5.385208 4.628934 13 H 4.196523 2.876339 5.301483 5.891189 4.971312 14 H 3.968071 2.436629 5.428864 5.790590 4.666687 15 C 4.311624 4.730446 2.643208 4.635536 5.400319 16 H 4.767168 5.296170 2.812744 4.893694 5.826220 17 H 4.811859 5.440787 2.588021 4.806380 5.880378 18 O 5.609777 4.817767 5.557641 6.800715 6.518298 19 S 5.225300 4.419974 5.112322 6.453832 6.192901 11 12 13 14 15 11 O 0.000000 12 C 2.721532 0.000000 13 H 3.219282 1.109185 0.000000 14 H 3.630957 1.118255 1.768824 0.000000 15 C 1.432272 3.075770 3.650118 4.017781 0.000000 16 H 1.998435 3.734063 4.032617 4.784116 1.115024 17 H 2.014442 3.886261 4.612860 4.681719 1.111597 18 O 2.614041 2.621367 3.469899 2.661200 3.510482 19 S 1.663762 1.818447 2.395193 2.399889 2.766862 16 17 18 19 16 H 0.000000 17 H 1.840827 0.000000 18 O 4.452404 3.686265 0.000000 19 S 3.482788 3.336097 1.461788 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.708336 -1.462323 -0.174738 2 6 0 0.573505 -0.625473 -0.263432 3 6 0 0.732012 0.757718 -0.077726 4 6 0 2.006267 1.275689 0.231776 5 6 0 3.114124 0.438560 0.326092 6 6 0 2.964063 -0.938153 0.111418 7 1 0 1.595246 -2.533919 -0.337508 8 1 0 2.120505 2.345015 0.406143 9 1 0 4.094083 0.844691 0.569502 10 1 0 3.833061 -1.592427 0.171089 11 8 0 -1.710174 1.258263 -0.392106 12 6 0 -0.731179 -1.277191 -0.532733 13 1 0 -0.814616 -1.591105 -1.593292 14 1 0 -0.789167 -2.225002 0.057848 15 6 0 -0.380804 1.762388 -0.218791 16 1 0 -0.229373 2.372921 -1.139440 17 1 0 -0.451527 2.401851 0.687704 18 8 0 -2.515622 -0.597619 1.263238 19 16 0 -2.216862 -0.305904 -0.137644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1442448 0.7123573 0.5852207 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6680183094 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003788 -0.000763 -0.001930 Ang= -0.49 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) = -0.738253210396E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 0.000862514 -0.000822587 0.000449398 2 6 0.000251794 0.005206371 -0.000450592 3 6 0.001029267 -0.003299792 0.000934267 4 6 0.000863058 -0.001506465 -0.000406862 5 6 0.000300570 0.000054982 -0.000327570 6 6 -0.000432049 0.000523468 0.000315860 7 1 -0.000046510 0.000353413 -0.000416911 8 1 -0.000122898 0.000409644 0.000472609 9 1 0.000439645 0.000246302 0.000209970 10 1 0.000118735 -0.000383944 -0.000234906 11 8 -0.004370723 0.000502776 0.004748311 12 6 -0.003064787 -0.003698743 0.000932940 13 1 -0.000137686 0.001899661 0.000416432 14 1 0.001497150 -0.000195385 0.001156206 15 6 -0.001635532 -0.004759246 -0.004218831 16 1 0.000780191 0.000525626 -0.002523394 17 1 0.000066026 0.001760787 0.001672338 18 8 -0.000365808 0.002436405 0.000982528 19 16 0.003967044 0.000746730 -0.003711791 ------------------------------------------------------------------- Cartesian Forces: Max 0.005206371 RMS 0.001935941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004457684 RMS 0.001069511 Search for a local minimum. Step number 10 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -9.91D-04 DEPred=-9.54D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 2.6426D+00 5.6698D-01 Trust test= 1.04D+00 RLast= 1.89D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00723 0.00991 0.01583 0.01930 0.02150 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.02893 0.04475 0.05785 0.07389 0.07442 Eigenvalues --- 0.08673 0.10433 0.11743 0.12692 0.13438 Eigenvalues --- 0.15985 0.16002 0.16010 0.16053 0.16589 Eigenvalues --- 0.20647 0.21998 0.22118 0.23151 0.23721 Eigenvalues --- 0.24203 0.25522 0.33104 0.33705 0.33710 Eigenvalues --- 0.33726 0.33743 0.35441 0.37075 0.37841 Eigenvalues --- 0.38287 0.41321 0.43818 0.44154 0.45557 Eigenvalues --- 0.47005 0.48715 0.51147 0.55982 0.59000 Eigenvalues --- 1.18576 RFO step: Lambda=-9.62331536D-04 EMin= 7.23492231D-03 Quartic linear search produced a step of 0.08306. Iteration 1 RMS(Cart)= 0.02311625 RMS(Int)= 0.00033518 Iteration 2 RMS(Cart)= 0.00037758 RMS(Int)= 0.00014883 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66982 -0.00059 0.00005 0.00015 0.00018 2.67000 R2 2.62766 0.00025 0.00002 0.00128 0.00134 2.62900 R3 2.05937 -0.00027 0.00005 -0.00022 -0.00016 2.05920 R4 2.65426 -0.00336 0.00007 -0.00772 -0.00769 2.64657 R5 2.80257 0.00151 -0.00317 0.01058 0.00754 2.81011 R6 2.66432 -0.00138 0.00036 -0.00187 -0.00154 2.66278 R7 2.84567 -0.00354 0.00281 -0.00331 -0.00060 2.84506 R8 2.63007 -0.00065 0.00008 -0.00062 -0.00052 2.62955 R9 2.05877 0.00027 0.00006 0.00118 0.00125 2.06002 R10 2.64828 0.00006 -0.00015 -0.00061 -0.00071 2.64757 R11 2.05669 0.00002 0.00003 0.00028 0.00031 2.05700 R12 2.05867 -0.00014 0.00004 -0.00002 0.00002 2.05868 R13 2.70660 -0.00446 0.00013 -0.00922 -0.00923 2.69738 R14 3.14405 -0.00261 0.00049 -0.00025 0.00017 3.14423 R15 2.09606 -0.00050 -0.00007 -0.00177 -0.00183 2.09422 R16 2.11320 -0.00142 -0.00047 -0.00726 -0.00774 2.10546 R17 3.43637 0.00221 0.00130 0.01040 0.01184 3.44821 R18 2.10709 -0.00188 -0.00068 -0.01231 -0.01299 2.09410 R19 2.10061 -0.00021 0.00011 0.00050 0.00062 2.10123 R20 2.76238 -0.00116 -0.00049 -0.00720 -0.00769 2.75469 A1 2.11183 -0.00021 0.00021 0.00086 0.00100 2.11283 A2 2.08256 0.00034 -0.00011 0.00107 0.00100 2.08356 A3 2.08878 -0.00013 -0.00010 -0.00192 -0.00199 2.08679 A4 2.07644 0.00046 -0.00005 -0.00019 -0.00028 2.07616 A5 2.04625 0.00031 -0.00019 0.00232 0.00233 2.04858 A6 2.16041 -0.00077 0.00025 -0.00203 -0.00197 2.15844 A7 2.08611 0.00041 -0.00019 0.00111 0.00098 2.08709 A8 2.16667 0.00159 -0.00041 0.00088 0.00004 2.16671 A9 2.03013 -0.00200 0.00061 -0.00174 -0.00082 2.02931 A10 2.10985 0.00029 0.00017 0.00153 0.00161 2.11146 A11 2.08346 0.00019 0.00003 0.00166 0.00173 2.08519 A12 2.08985 -0.00048 -0.00020 -0.00316 -0.00331 2.08653 A13 2.08894 -0.00039 -0.00007 -0.00144 -0.00151 2.08744 A14 2.10300 -0.00032 0.00011 -0.00176 -0.00165 2.10135 A15 2.09123 0.00071 -0.00004 0.00320 0.00316 2.09439 A16 2.09272 -0.00056 -0.00003 -0.00143 -0.00145 2.09127 A17 2.10046 -0.00011 0.00011 -0.00084 -0.00074 2.09972 A18 2.09001 0.00067 -0.00007 0.00227 0.00219 2.09220 A19 2.20814 0.00028 -0.00113 -0.01122 -0.01305 2.19509 A20 1.94354 -0.00036 0.00058 0.00043 0.00105 1.94458 A21 1.89883 0.00112 0.00061 0.01356 0.01418 1.91301 A22 2.03149 -0.00179 0.00034 -0.00630 -0.00617 2.02532 A23 1.83506 0.00010 -0.00026 0.00153 0.00120 1.83626 A24 1.87282 0.00117 -0.00131 -0.00552 -0.00677 1.86605 A25 1.87089 -0.00007 -0.00004 -0.00320 -0.00318 1.86770 A26 2.05150 0.00047 0.00014 0.00732 0.00686 2.05836 A27 1.93310 0.00024 -0.00193 -0.00920 -0.01118 1.92192 A28 1.79145 -0.00027 -0.00268 -0.01786 -0.02025 1.77120 A29 1.81533 0.00097 0.00007 0.02314 0.02348 1.83882 A30 1.94656 -0.00185 0.00079 -0.01197 -0.01125 1.93531 A31 1.79273 -0.00018 -0.00021 -0.00617 -0.00681 1.78591 A32 1.97842 -0.00089 0.00122 0.00151 0.00286 1.98128 A33 1.84274 0.00005 -0.00039 -0.00078 -0.00119 1.84155 A34 3.84295 0.00019 -0.00254 -0.01055 -0.01340 3.82955 A35 4.17416 -0.00040 -0.00253 -0.00061 -0.00313 4.17103 D1 0.01683 -0.00019 -0.00068 -0.00933 -0.00998 0.00686 D2 -3.11053 -0.00030 -0.00129 -0.01733 -0.01854 -3.12907 D3 -3.12045 -0.00028 -0.00046 -0.01375 -0.01421 -3.13466 D4 0.03537 -0.00040 -0.00108 -0.02175 -0.02277 0.01260 D5 0.00813 -0.00006 -0.00006 -0.00233 -0.00238 0.00575 D6 -3.13483 -0.00007 0.00009 -0.00333 -0.00326 -3.13809 D7 -3.13778 0.00004 -0.00028 0.00211 0.00187 -3.13592 D8 0.00244 0.00003 -0.00013 0.00112 0.00099 0.00343 D9 -0.03317 0.00032 0.00103 0.01534 0.01631 -0.01686 D10 3.08227 0.00034 0.00170 0.02704 0.02870 3.11097 D11 3.09320 0.00046 0.00168 0.02394 0.02548 3.11868 D12 -0.07454 0.00047 0.00236 0.03564 0.03787 -0.03667 D13 -1.30953 -0.00007 -0.00259 -0.02441 -0.02707 -1.33661 D14 0.70501 0.00051 -0.00223 -0.01424 -0.01647 0.68854 D15 2.81975 0.00006 -0.00157 -0.01219 -0.01386 2.80589 D16 1.84703 -0.00020 -0.00324 -0.03285 -0.03609 1.81094 D17 -2.42161 0.00038 -0.00287 -0.02269 -0.02548 -2.44709 D18 -0.30687 -0.00007 -0.00221 -0.02064 -0.02287 -0.32975 D19 0.02536 -0.00024 -0.00066 -0.01004 -0.01065 0.01471 D20 -3.10826 -0.00032 -0.00062 -0.01532 -0.01594 -3.12420 D21 -3.09209 -0.00030 -0.00126 -0.02087 -0.02209 -3.11418 D22 0.05747 -0.00039 -0.00122 -0.02616 -0.02738 0.03009 D23 0.13806 -0.00056 -0.00248 -0.05741 -0.06006 0.07800 D24 2.22057 0.00128 -0.00387 -0.02849 -0.03256 2.18801 D25 -3.02892 -0.00052 -0.00184 -0.04601 -0.04802 -3.07694 D26 -0.94640 0.00132 -0.00323 -0.01710 -0.02053 -0.96693 D27 -0.00030 0.00000 -0.00009 -0.00164 -0.00175 -0.00205 D28 -3.13709 -0.00003 -0.00004 -0.00321 -0.00327 -3.14036 D29 3.13329 0.00009 -0.00013 0.00368 0.00356 3.13685 D30 -0.00350 0.00006 -0.00008 0.00212 0.00204 -0.00145 D31 -0.01644 0.00016 0.00044 0.00788 0.00829 -0.00815 D32 3.12652 0.00018 0.00030 0.00887 0.00916 3.13568 D33 3.12038 0.00019 0.00040 0.00942 0.00979 3.13017 D34 -0.01984 0.00020 0.00025 0.01041 0.01066 -0.00918 D35 0.24298 0.00145 0.00273 0.07158 0.07424 0.31722 D36 2.35200 0.00185 0.00526 0.07218 0.07737 2.42938 D37 -1.90077 0.00008 0.00509 0.06075 0.06561 -1.83516 D38 -0.53356 -0.00128 -0.00228 -0.05429 -0.05630 -0.58986 D39 1.44588 -0.00170 -0.00234 -0.05805 -0.06033 1.38555 D40 0.53623 0.00019 0.00232 0.02609 0.02848 0.56471 D41 -1.54073 0.00124 0.00121 0.02746 0.02878 -1.51195 D42 -1.65386 0.00102 0.00238 0.03474 0.03712 -1.61674 D43 2.55237 0.00207 0.00127 0.03611 0.03741 2.58978 D44 2.66572 0.00040 0.00331 0.03704 0.04032 2.70605 D45 0.58877 0.00145 0.00221 0.03841 0.04062 0.62939 Item Value Threshold Converged? Maximum Force 0.004458 0.000450 NO RMS Force 0.001070 0.000300 NO Maximum Displacement 0.080509 0.001800 NO RMS Displacement 0.023161 0.001200 NO Predicted change in Energy=-5.057865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.256999 -1.473771 0.024579 2 6 0 -0.847678 -1.573507 0.037524 3 6 0 -0.085148 -0.399275 0.071270 4 6 0 -0.733819 0.851620 0.070880 5 6 0 -2.122527 0.938260 0.054983 6 6 0 -2.888925 -0.234424 0.036614 7 1 0 -2.857115 -2.383104 0.004924 8 1 0 -0.138271 1.764624 0.080675 9 1 0 -2.613821 1.909597 0.053670 10 1 0 -3.976513 -0.171827 0.029705 11 8 0 2.115585 -1.613264 0.046932 12 6 0 -0.258498 -2.938507 0.006636 13 1 0 -0.329130 -3.432225 0.996280 14 1 0 -0.847001 -3.584194 -0.684817 15 6 0 1.419104 -0.369853 0.126212 16 1 0 1.767202 0.015952 1.104976 17 1 0 1.820303 0.246100 -0.708063 18 8 0 1.451610 -3.133954 -1.971921 19 16 0 1.486064 -3.046380 -0.517242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412905 0.000000 3 C 2.423564 1.400504 0.000000 4 C 2.780228 2.428027 1.409082 0.000000 5 C 2.415968 2.816827 2.437247 1.391498 0.000000 6 C 1.391207 2.441277 2.808833 2.413535 1.401033 7 H 1.089684 2.166644 3.409367 3.869906 3.401997 8 H 3.870318 3.412951 2.164571 1.090114 2.149607 9 H 3.402256 3.905321 3.424235 2.157317 1.088516 10 H 2.156806 3.428465 3.898227 3.400618 2.161064 11 O 4.374866 2.963545 2.513481 3.767669 4.946911 12 C 2.477858 1.487048 2.545963 3.820356 4.301890 13 H 2.914862 2.154748 3.180245 4.401302 4.816996 14 H 2.635379 2.136502 3.360922 4.501148 4.756770 15 C 3.839622 2.568063 1.505542 2.475911 3.776159 16 H 4.425011 3.240899 2.161518 2.832455 4.133174 17 H 4.485433 3.314361 2.157455 2.738055 4.075197 18 O 4.527251 3.429226 3.743625 4.983366 5.784956 19 S 4.095997 2.814866 3.134042 4.524176 5.406174 6 7 8 9 10 6 C 0.000000 7 H 2.149149 0.000000 8 H 3.400623 4.959990 0.000000 9 H 2.161666 4.299866 2.479939 0.000000 10 H 1.089409 2.478590 4.299365 2.487937 0.000000 11 O 5.190995 5.032113 4.060927 5.897277 6.260326 12 C 3.772547 2.657308 4.705249 5.390164 4.634510 13 H 4.207070 2.911039 5.280340 5.885863 4.986768 14 H 3.988844 2.441090 5.449599 5.817968 4.684937 15 C 4.311088 4.727995 2.642627 4.633102 5.400111 16 H 4.783681 5.324461 2.781703 4.887176 5.846514 17 H 4.791897 5.412883 2.600775 4.796761 5.858501 18 O 5.593007 4.799667 5.544090 6.787353 6.499632 19 S 5.230142 4.424454 5.112898 6.457298 6.196930 11 12 13 14 15 11 O 0.000000 12 C 2.719221 0.000000 13 H 3.191631 1.108215 0.000000 14 H 3.632759 1.114161 1.765608 0.000000 15 C 1.427390 3.070281 3.632005 4.015593 0.000000 16 H 1.973619 3.746817 4.036873 4.795672 1.108151 17 H 2.028408 3.869615 4.588563 4.667569 1.111923 18 O 2.613260 2.622471 3.474221 2.672632 3.470371 19 S 1.663854 1.824714 2.394692 2.400108 2.753600 16 17 18 19 16 H 0.000000 17 H 1.828360 0.000000 18 O 4.414612 3.627401 0.000000 19 S 3.476853 3.314898 1.457719 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.710305 -1.461295 -0.161635 2 6 0 0.574185 -0.627023 -0.259223 3 6 0 0.728948 0.753137 -0.078618 4 6 0 2.003290 1.277613 0.215475 5 6 0 3.115009 0.446359 0.312246 6 6 0 2.966782 -0.933079 0.117130 7 1 0 1.598895 -2.535425 -0.307386 8 1 0 2.118795 2.350254 0.371837 9 1 0 4.094906 0.861479 0.541038 10 1 0 3.835112 -1.587310 0.186396 11 8 0 -1.711828 1.252783 -0.411116 12 6 0 -0.731116 -1.279934 -0.544192 13 1 0 -0.816200 -1.565597 -1.611572 14 1 0 -0.801556 -2.237415 0.021161 15 6 0 -0.392075 1.751435 -0.194223 16 1 0 -0.250999 2.396559 -1.084117 17 1 0 -0.456848 2.362765 0.732304 18 8 0 -2.495552 -0.589165 1.268804 19 16 0 -2.219690 -0.307346 -0.134558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1507658 0.7130185 0.5863355 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8583431325 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000516 -0.000657 -0.000719 Ang= 0.13 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) = -0.745680592038E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-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 0.000302008 -0.000855253 0.000147721 2 6 -0.001030663 -0.000585822 -0.000496488 3 6 0.002949068 -0.001890281 0.001036199 4 6 0.000777041 0.000211404 -0.000097023 5 6 0.000351757 0.000332459 -0.000135953 6 6 -0.000271343 -0.000439737 0.000118899 7 1 0.000096868 0.000214074 -0.000150640 8 1 -0.000042403 0.000076280 0.000163487 9 1 0.000262524 0.000026213 0.000090069 10 1 0.000209068 -0.000284728 -0.000115740 11 8 -0.003877816 -0.001842841 0.002532524 12 6 -0.000873257 -0.001188816 0.001095881 13 1 -0.000624300 0.002069071 0.000762312 14 1 0.000274299 0.000029252 0.000376486 15 6 -0.001892311 -0.001777995 -0.004517929 16 1 0.000642411 0.003045240 0.001206980 17 1 0.000844606 0.000431438 0.000835468 18 8 -0.000067877 0.002103989 -0.002737897 19 16 0.001970320 0.000326053 -0.000114358 ------------------------------------------------------------------- Cartesian Forces: Max 0.004517929 RMS 0.001369321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002811108 RMS 0.000882158 Search for a local minimum. Step number 11 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 11 DE= -7.43D-04 DEPred=-5.06D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 2.6426D+00 6.7347D-01 Trust test= 1.47D+00 RLast= 2.24D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00337 0.00992 0.01542 0.01865 0.02142 Eigenvalues --- 0.02153 0.02154 0.02155 0.02156 0.02156 Eigenvalues --- 0.02593 0.04089 0.05653 0.06785 0.07347 Eigenvalues --- 0.09040 0.10530 0.11863 0.13202 0.13874 Eigenvalues --- 0.15956 0.16002 0.16013 0.16046 0.16514 Eigenvalues --- 0.20557 0.22000 0.22372 0.23441 0.23946 Eigenvalues --- 0.24542 0.29887 0.33655 0.33707 0.33723 Eigenvalues --- 0.33727 0.34069 0.36902 0.37682 0.37959 Eigenvalues --- 0.39946 0.42113 0.43703 0.44216 0.46552 Eigenvalues --- 0.48019 0.50231 0.51641 0.56257 0.63059 Eigenvalues --- 1.17498 RFO step: Lambda=-1.02054054D-03 EMin= 3.37099696D-03 Quartic linear search produced a step of 1.03503. Iteration 1 RMS(Cart)= 0.04961575 RMS(Int)= 0.00209167 Iteration 2 RMS(Cart)= 0.00216679 RMS(Int)= 0.00096260 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00096259 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67000 -0.00088 0.00019 -0.00119 -0.00110 2.66890 R2 2.62900 -0.00025 0.00138 0.00009 0.00169 2.63069 R3 2.05920 -0.00023 -0.00017 -0.00009 -0.00026 2.05895 R4 2.64657 0.00036 -0.00796 0.00483 -0.00326 2.64331 R5 2.81011 -0.00171 0.00781 -0.02171 -0.01294 2.79718 R6 2.66278 -0.00041 -0.00160 0.00147 -0.00035 2.66243 R7 2.84506 -0.00281 -0.00063 0.00405 0.00267 2.84774 R8 2.62955 -0.00014 -0.00054 0.00113 0.00070 2.63025 R9 2.06002 0.00004 0.00129 0.00088 0.00217 2.06218 R10 2.64757 0.00083 -0.00073 0.00092 0.00051 2.64808 R11 2.05700 -0.00010 0.00032 -0.00003 0.00029 2.05729 R12 2.05868 -0.00022 0.00002 -0.00044 -0.00042 2.05826 R13 2.69738 -0.00123 -0.00955 0.00476 -0.00578 2.69160 R14 3.14423 -0.00169 0.00018 0.00529 0.00500 3.14923 R15 2.09422 -0.00020 -0.00190 -0.00072 -0.00262 2.09160 R16 2.10546 -0.00040 -0.00801 -0.00626 -0.01426 2.09119 R17 3.44821 0.00080 0.01226 0.01694 0.03008 3.47829 R18 2.09410 0.00233 -0.01344 0.00597 -0.00748 2.08663 R19 2.10123 -0.00008 0.00064 0.00172 0.00236 2.10359 R20 2.75469 0.00261 -0.00796 0.00963 0.00167 2.75636 A1 2.11283 -0.00042 0.00104 -0.00054 0.00017 2.11300 A2 2.08356 0.00025 0.00103 0.00092 0.00211 2.08567 A3 2.08679 0.00017 -0.00206 -0.00038 -0.00228 2.08451 A4 2.07616 0.00062 -0.00029 0.00140 0.00087 2.07703 A5 2.04858 -0.00042 0.00241 -0.00461 -0.00111 2.04747 A6 2.15844 -0.00020 -0.00204 0.00325 0.00020 2.15864 A7 2.08709 -0.00008 0.00101 -0.00157 -0.00007 2.08701 A8 2.16671 0.00164 0.00004 0.00221 -0.00067 2.16604 A9 2.02931 -0.00156 -0.00085 -0.00045 0.00072 2.03003 A10 2.11146 -0.00029 0.00166 -0.00034 0.00076 2.11222 A11 2.08519 0.00022 0.00179 0.00158 0.00364 2.08883 A12 2.08653 0.00007 -0.00343 -0.00124 -0.00440 2.08213 A13 2.08744 0.00012 -0.00156 0.00070 -0.00086 2.08658 A14 2.10135 -0.00031 -0.00171 -0.00158 -0.00328 2.09807 A15 2.09439 0.00020 0.00327 0.00088 0.00414 2.09854 A16 2.09127 0.00005 -0.00150 0.00056 -0.00083 2.09044 A17 2.09972 -0.00031 -0.00077 -0.00168 -0.00251 2.09721 A18 2.09220 0.00026 0.00227 0.00112 0.00333 2.09553 A19 2.19509 0.00101 -0.01350 -0.01801 -0.03628 2.15881 A20 1.94458 -0.00080 0.00108 -0.00523 -0.00396 1.94062 A21 1.91301 0.00004 0.01468 0.01073 0.02551 1.93852 A22 2.02532 -0.00123 -0.00639 -0.00642 -0.01391 2.01141 A23 1.83626 0.00034 0.00124 0.00491 0.00594 1.84220 A24 1.86605 0.00150 -0.00701 -0.00152 -0.00841 1.85764 A25 1.86770 0.00035 -0.00329 -0.00147 -0.00432 1.86338 A26 2.05836 -0.00171 0.00710 -0.00482 -0.00184 2.05651 A27 1.92192 0.00148 -0.01157 -0.00674 -0.01819 1.90373 A28 1.77120 0.00260 -0.02096 0.00554 -0.01348 1.75771 A29 1.83882 0.00023 0.02430 0.02178 0.04778 1.88660 A30 1.93531 -0.00181 -0.01164 -0.00864 -0.02090 1.91440 A31 1.78591 -0.00015 -0.00705 -0.00832 -0.01849 1.76742 A32 1.98128 -0.00104 0.00297 -0.00273 0.00105 1.98233 A33 1.84155 0.00071 -0.00123 -0.00380 -0.00507 1.83648 A34 3.82955 0.00089 -0.01386 0.00072 -0.01533 3.81423 A35 4.17103 0.00011 -0.00324 0.00613 0.00267 4.17370 D1 0.00686 -0.00005 -0.01033 -0.00896 -0.01922 -0.01236 D2 -3.12907 0.00001 -0.01919 -0.01708 -0.03587 3.11825 D3 -3.13466 -0.00013 -0.01471 -0.00946 -0.02422 3.12430 D4 0.01260 -0.00007 -0.02357 -0.01758 -0.04087 -0.02828 D5 0.00575 -0.00001 -0.00247 -0.00175 -0.00416 0.00159 D6 -3.13809 -0.00005 -0.00337 -0.00194 -0.00536 3.13974 D7 -3.13592 0.00006 0.00193 -0.00125 0.00085 -3.13507 D8 0.00343 0.00002 0.00103 -0.00144 -0.00035 0.00308 D9 -0.01686 0.00009 0.01688 0.01438 0.03104 0.01418 D10 3.11097 0.00010 0.02970 0.03123 0.06084 -3.11138 D11 3.11868 0.00002 0.02637 0.02302 0.04881 -3.11569 D12 -0.03667 0.00003 0.03919 0.03987 0.07861 0.04194 D13 -1.33661 0.00016 -0.02802 -0.02407 -0.05233 -1.38894 D14 0.68854 0.00013 -0.01704 -0.01458 -0.03154 0.65701 D15 2.80589 -0.00026 -0.01434 -0.01265 -0.02726 2.77862 D16 1.81094 0.00022 -0.03735 -0.03260 -0.06983 1.74111 D17 -2.44709 0.00019 -0.02638 -0.02311 -0.04904 -2.49613 D18 -0.32975 -0.00020 -0.02368 -0.02118 -0.04477 -0.37451 D19 0.01471 -0.00007 -0.01103 -0.00945 -0.02027 -0.00556 D20 -3.12420 -0.00011 -0.01650 -0.00922 -0.02565 3.13334 D21 -3.11418 -0.00010 -0.02287 -0.02502 -0.04779 3.12122 D22 0.03009 -0.00014 -0.02834 -0.02479 -0.05316 -0.02307 D23 0.07800 -0.00018 -0.06216 -0.07826 -0.14100 -0.06300 D24 2.18801 0.00009 -0.03371 -0.05799 -0.09287 2.09514 D25 -3.07694 -0.00017 -0.04971 -0.06193 -0.11209 3.09415 D26 -0.96693 0.00011 -0.02125 -0.04166 -0.06396 -1.03089 D27 -0.00205 -0.00001 -0.00181 -0.00136 -0.00324 -0.00529 D28 -3.14036 -0.00002 -0.00338 -0.00124 -0.00470 3.13812 D29 3.13685 0.00003 0.00369 -0.00158 0.00213 3.13898 D30 -0.00145 0.00002 0.00211 -0.00146 0.00067 -0.00079 D31 -0.00815 0.00004 0.00858 0.00691 0.01539 0.00724 D32 3.13568 0.00008 0.00948 0.00711 0.01659 -3.13091 D33 3.13017 0.00006 0.01013 0.00679 0.01684 -3.13617 D34 -0.00918 0.00009 0.01104 0.00699 0.01804 0.00886 D35 0.31722 0.00132 0.07684 0.10411 0.17997 0.49719 D36 2.42938 0.00121 0.08008 0.09798 0.17729 2.60667 D37 -1.83516 0.00035 0.06790 0.09851 0.16564 -1.66953 D38 -0.58986 -0.00167 -0.05827 -0.07969 -0.13631 -0.72618 D39 1.38555 -0.00136 -0.06244 -0.09001 -0.15215 1.23340 D40 0.56471 0.00051 0.02948 0.03620 0.06596 0.63067 D41 -1.51195 0.00144 0.02978 0.04442 0.07469 -1.43727 D42 -1.61674 0.00123 0.03842 0.04893 0.08738 -1.52936 D43 2.58978 0.00217 0.03872 0.05714 0.09610 2.68588 D44 2.70605 0.00001 0.04174 0.04468 0.08635 2.79240 D45 0.62939 0.00094 0.04204 0.05290 0.09508 0.72446 Item Value Threshold Converged? Maximum Force 0.002811 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.166568 0.001800 NO RMS Displacement 0.049976 0.001200 NO Predicted change in Energy=-8.517570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.258453 -1.475673 -0.013118 2 6 0 -0.850605 -1.579965 0.028600 3 6 0 -0.085154 -0.410435 0.082146 4 6 0 -0.729882 0.841964 0.110746 5 6 0 -2.118307 0.934859 0.079918 6 6 0 -2.887907 -0.234284 0.013052 7 1 0 -2.862008 -2.380906 -0.071326 8 1 0 -0.134555 1.755186 0.160344 9 1 0 -2.602833 1.909419 0.105863 10 1 0 -3.974698 -0.170936 -0.021544 11 8 0 2.106263 -1.635039 0.123998 12 6 0 -0.270117 -2.941592 0.027066 13 1 0 -0.315953 -3.397167 1.034748 14 1 0 -0.846508 -3.619044 -0.631283 15 6 0 1.421577 -0.386466 0.092481 16 1 0 1.804290 0.080813 1.016832 17 1 0 1.782439 0.183466 -0.793016 18 8 0 1.440070 -3.056963 -1.969750 19 16 0 1.486764 -3.045370 -0.511941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412322 0.000000 3 C 2.422196 1.398779 0.000000 4 C 2.779085 2.426327 1.408899 0.000000 5 C 2.416394 2.816743 2.437936 1.391871 0.000000 6 C 1.392100 2.441659 2.809133 2.413489 1.401303 7 H 1.089548 2.167310 3.408405 3.868592 3.401509 8 H 3.870334 3.413696 2.167596 1.091261 2.148180 9 H 3.404644 3.905390 3.423593 2.155790 1.088671 10 H 2.155900 3.427511 3.898289 3.401808 2.163160 11 O 4.369776 2.958919 2.510720 3.765559 4.945029 12 C 2.470630 1.480202 2.538504 3.812307 4.294819 13 H 2.926341 2.144857 3.143452 4.358366 4.788176 14 H 2.640030 2.143200 3.373991 4.523804 4.781350 15 C 3.839289 2.567359 1.506957 2.477528 3.778470 16 H 4.470942 3.283787 2.164477 2.796850 4.122374 17 H 4.437318 3.273784 2.146283 2.749939 4.067238 18 O 4.473026 3.379662 3.679768 4.923290 5.726938 19 S 4.091384 2.811208 3.125180 4.518033 5.402690 6 7 8 9 10 6 C 0.000000 7 H 2.148436 0.000000 8 H 3.400094 4.959832 0.000000 9 H 2.164565 4.301797 2.473692 0.000000 10 H 1.089185 2.474778 4.299968 2.495219 0.000000 11 O 5.188078 5.027741 4.064014 5.893988 6.256425 12 C 3.765971 2.653667 4.700625 5.383315 4.626318 13 H 4.202694 2.956110 5.229172 5.852564 4.991065 14 H 4.004882 2.430798 5.478677 5.847389 4.695402 15 C 4.312901 4.727972 2.648174 4.633264 5.401780 16 H 4.808698 5.386881 2.701151 4.857612 5.876929 17 H 4.757772 5.354225 2.655949 4.797656 5.819398 18 O 5.534474 4.750678 5.493043 6.731878 6.437730 19 S 5.226430 4.421252 5.111358 6.454178 6.191157 11 12 13 14 15 11 O 0.000000 12 C 2.713606 0.000000 13 H 3.130765 1.106829 0.000000 14 H 3.636699 1.106613 1.762492 0.000000 15 C 1.424333 3.065090 3.601555 4.014674 0.000000 16 H 1.957675 3.797070 4.073340 4.840657 1.104195 17 H 2.062216 3.827729 4.534854 4.625646 1.113170 18 O 2.617147 2.631601 3.496622 2.708481 3.374121 19 S 1.666502 1.840633 2.401207 2.405723 2.727516 16 17 18 19 16 H 0.000000 17 H 1.812889 0.000000 18 O 4.347180 3.464433 0.000000 19 S 3.494423 3.254506 1.458603 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.708052 -1.458971 -0.137740 2 6 0 0.569994 -0.630610 -0.253042 3 6 0 0.715825 0.749962 -0.081765 4 6 0 1.991015 1.286895 0.183921 5 6 0 3.108914 0.463912 0.285424 6 6 0 2.964299 -0.920920 0.127381 7 1 0 1.600904 -2.537035 -0.253543 8 1 0 2.107997 2.364499 0.310152 9 1 0 4.088643 0.893245 0.487933 10 1 0 3.831800 -1.573671 0.215028 11 8 0 -1.717396 1.234078 -0.467488 12 6 0 -0.719062 -1.287276 -0.566287 13 1 0 -0.798967 -1.517143 -1.646031 14 1 0 -0.805488 -2.261401 -0.048403 15 6 0 -0.423880 1.733988 -0.142482 16 1 0 -0.274892 2.463322 -0.958031 17 1 0 -0.494639 2.269232 0.830994 18 8 0 -2.434009 -0.563907 1.294095 19 16 0 -2.220940 -0.317768 -0.127714 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1518826 0.7177130 0.5914037 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 341.3048483593 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001827 -0.001573 -0.002303 Ang= 0.38 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) = -0.756066206445E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-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 -0.001116089 0.000399021 -0.000029724 2 6 -0.003957271 0.000828367 -0.000492731 3 6 0.003818496 -0.000392116 0.000648572 4 6 0.000778600 0.000989466 0.000247842 5 6 0.000410293 -0.000098070 0.000164154 6 6 0.000280327 -0.000675615 -0.000170260 7 1 0.000216359 0.000052430 0.000220084 8 1 -0.000018865 -0.000658980 -0.000285285 9 1 -0.000025123 -0.000305933 -0.000106727 10 1 0.000218365 0.000021980 0.000083320 11 8 -0.004103901 -0.001738344 -0.000537537 12 6 0.008570071 -0.004184224 0.000874983 13 1 -0.000863440 0.001321035 0.001347773 14 1 -0.001573897 -0.000718704 -0.001235325 15 6 -0.003360431 0.002036633 -0.002611413 16 1 0.001035957 0.004337791 0.003432319 17 1 0.002185895 -0.002759619 0.000150424 18 8 0.000752961 0.002054125 -0.002208651 19 16 -0.003248306 -0.000509243 0.000508182 ------------------------------------------------------------------- Cartesian Forces: Max 0.008570071 RMS 0.002069493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005068042 RMS 0.001284373 Search for a local minimum. Step number 12 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.04D-03 DEPred=-8.52D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-01 DXNew= 2.6426D+00 1.5513D+00 Trust test= 1.22D+00 RLast= 5.17D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.01001 0.01504 0.01792 0.02153 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02186 Eigenvalues --- 0.02496 0.04380 0.05566 0.06684 0.07309 Eigenvalues --- 0.09196 0.10746 0.11863 0.13257 0.14426 Eigenvalues --- 0.16001 0.16007 0.16022 0.16053 0.17039 Eigenvalues --- 0.20140 0.21998 0.22300 0.23357 0.23937 Eigenvalues --- 0.24219 0.30303 0.33674 0.33708 0.33723 Eigenvalues --- 0.33730 0.34092 0.36912 0.37608 0.38097 Eigenvalues --- 0.39612 0.42226 0.44120 0.44190 0.46527 Eigenvalues --- 0.47787 0.49867 0.51951 0.57665 0.63362 Eigenvalues --- 1.17410 RFO step: Lambda=-1.05493244D-03 EMin= 2.25017810D-03 Quartic linear search produced a step of 0.45459. Iteration 1 RMS(Cart)= 0.04467701 RMS(Int)= 0.00230623 Iteration 2 RMS(Cart)= 0.00225427 RMS(Int)= 0.00110849 Iteration 3 RMS(Cart)= 0.00000601 RMS(Int)= 0.00110848 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66890 0.00009 -0.00050 0.00100 0.00039 2.66929 R2 2.63069 -0.00072 0.00077 0.00086 0.00187 2.63256 R3 2.05895 -0.00018 -0.00012 -0.00027 -0.00038 2.05856 R4 2.64331 0.00253 -0.00148 0.00109 -0.00031 2.64300 R5 2.79718 0.00321 -0.00588 0.02433 0.01962 2.81680 R6 2.66243 -0.00067 -0.00016 -0.00011 -0.00050 2.66193 R7 2.84774 -0.00263 0.00122 0.00212 0.00263 2.85037 R8 2.63025 -0.00011 0.00032 0.00065 0.00108 2.63133 R9 2.06218 -0.00057 0.00098 -0.00077 0.00022 2.06240 R10 2.64808 0.00039 0.00023 -0.00144 -0.00086 2.64722 R11 2.05729 -0.00027 0.00013 -0.00048 -0.00035 2.05694 R12 2.05826 -0.00022 -0.00019 -0.00044 -0.00063 2.05763 R13 2.69160 -0.00022 -0.00263 -0.00516 -0.00895 2.68265 R14 3.14923 -0.00077 0.00227 -0.00031 0.00129 3.15052 R15 2.09160 0.00072 -0.00119 -0.00051 -0.00170 2.08990 R16 2.09119 0.00199 -0.00648 -0.00134 -0.00782 2.08337 R17 3.47829 -0.00367 0.01368 0.00726 0.02174 3.50003 R18 2.08663 0.00507 -0.00340 0.00419 0.00079 2.08741 R19 2.10359 -0.00082 0.00107 0.00029 0.00137 2.10495 R20 2.75636 0.00217 0.00076 -0.00105 -0.00029 2.75607 A1 2.11300 -0.00046 0.00008 -0.00080 -0.00103 2.11197 A2 2.08567 0.00007 0.00096 0.00042 0.00153 2.08719 A3 2.08451 0.00038 -0.00104 0.00037 -0.00052 2.08399 A4 2.07703 -0.00002 0.00039 0.00070 0.00086 2.07789 A5 2.04747 0.00066 -0.00050 0.00299 0.00362 2.05109 A6 2.15864 -0.00064 0.00009 -0.00369 -0.00459 2.15404 A7 2.08701 -0.00001 -0.00003 -0.00082 -0.00027 2.08674 A8 2.16604 0.00121 -0.00031 0.00291 -0.00046 2.16557 A9 2.03003 -0.00120 0.00033 -0.00216 0.00033 2.03036 A10 2.11222 -0.00047 0.00035 0.00004 -0.00018 2.11204 A11 2.08883 -0.00012 0.00165 -0.00021 0.00172 2.09055 A12 2.08213 0.00059 -0.00200 0.00018 -0.00154 2.08059 A13 2.08658 0.00055 -0.00039 0.00079 0.00044 2.08702 A14 2.09807 -0.00011 -0.00149 0.00000 -0.00151 2.09656 A15 2.09854 -0.00044 0.00188 -0.00079 0.00107 2.09961 A16 2.09044 0.00042 -0.00038 0.00007 -0.00014 2.09030 A17 2.09721 -0.00017 -0.00114 0.00022 -0.00100 2.09621 A18 2.09553 -0.00025 0.00152 -0.00029 0.00114 2.09667 A19 2.15881 0.00248 -0.01649 -0.00988 -0.03256 2.12625 A20 1.94062 -0.00063 -0.00180 -0.00561 -0.00740 1.93321 A21 1.93852 -0.00080 0.01160 0.00235 0.01427 1.95279 A22 2.01141 -0.00097 -0.00632 -0.01127 -0.01859 1.99282 A23 1.84220 0.00039 0.00270 0.00607 0.00864 1.85084 A24 1.85764 0.00150 -0.00382 0.00684 0.00298 1.86062 A25 1.86338 0.00075 -0.00196 0.00349 0.00201 1.86539 A26 2.05651 -0.00273 -0.00084 -0.01221 -0.01766 2.03885 A27 1.90373 0.00352 -0.00827 0.00836 0.00061 1.90434 A28 1.75771 0.00358 -0.00613 -0.00126 -0.00518 1.75253 A29 1.88660 -0.00247 0.02172 -0.00890 0.01438 1.90098 A30 1.91440 -0.00104 -0.00950 -0.01049 -0.02047 1.89394 A31 1.76742 -0.00029 -0.00841 -0.01290 -0.02544 1.74198 A32 1.98233 -0.00154 0.00048 -0.01034 -0.00903 1.97330 A33 1.83648 0.00221 -0.00230 0.00966 0.00741 1.84389 A34 3.81423 0.00085 -0.00697 -0.01347 -0.02284 3.79139 A35 4.17370 0.00016 0.00121 -0.02093 -0.02026 4.15344 D1 -0.01236 0.00018 -0.00874 -0.00135 -0.01007 -0.02243 D2 3.11825 0.00042 -0.01630 -0.00178 -0.01797 3.10028 D3 3.12430 0.00013 -0.01101 -0.00215 -0.01318 3.11112 D4 -0.02828 0.00037 -0.01858 -0.00259 -0.02108 -0.04936 D5 0.00159 0.00003 -0.00189 -0.00057 -0.00243 -0.00084 D6 3.13974 -0.00002 -0.00244 -0.00131 -0.00375 3.13599 D7 -3.13507 0.00009 0.00039 0.00023 0.00067 -3.13440 D8 0.00308 0.00003 -0.00016 -0.00051 -0.00065 0.00243 D9 0.01418 -0.00029 0.01411 0.00252 0.01656 0.03073 D10 -3.11138 -0.00038 0.02766 0.00831 0.03602 -3.07536 D11 -3.11569 -0.00055 0.02219 0.00294 0.02490 -3.09079 D12 0.04194 -0.00065 0.03574 0.00872 0.04436 0.08630 D13 -1.38894 0.00025 -0.02379 -0.00876 -0.03262 -1.42155 D14 0.65701 -0.00017 -0.01434 -0.00326 -0.01747 0.63953 D15 2.77862 -0.00053 -0.01239 -0.00511 -0.01749 2.76114 D16 1.74111 0.00051 -0.03174 -0.00918 -0.04086 1.70026 D17 -2.49613 0.00009 -0.02229 -0.00369 -0.02571 -2.52184 D18 -0.37451 -0.00027 -0.02035 -0.00554 -0.02572 -0.40024 D19 -0.00556 0.00021 -0.00921 -0.00184 -0.01096 -0.01652 D20 3.13334 0.00019 -0.01166 -0.00177 -0.01336 3.11998 D21 3.12122 0.00031 -0.02172 -0.00714 -0.02895 3.09227 D22 -0.02307 0.00030 -0.02417 -0.00707 -0.03135 -0.05442 D23 -0.06300 0.00078 -0.06410 -0.04793 -0.11196 -0.17497 D24 2.09514 -0.00164 -0.04222 -0.06224 -0.10536 1.98978 D25 3.09415 0.00069 -0.05096 -0.04233 -0.09307 3.00108 D26 -1.03089 -0.00173 -0.02908 -0.05663 -0.08647 -1.11736 D27 -0.00529 0.00001 -0.00147 -0.00008 -0.00160 -0.00690 D28 3.13812 0.00000 -0.00214 -0.00075 -0.00292 3.13520 D29 3.13898 0.00002 0.00097 -0.00016 0.00078 3.13976 D30 -0.00079 0.00001 0.00030 -0.00082 -0.00053 -0.00132 D31 0.00724 -0.00012 0.00700 0.00129 0.00825 0.01549 D32 -3.13091 -0.00007 0.00754 0.00202 0.00958 -3.12133 D33 -3.13617 -0.00011 0.00765 0.00195 0.00957 -3.12661 D34 0.00886 -0.00006 0.00820 0.00269 0.01089 0.01976 D35 0.49719 0.00093 0.08181 0.09106 0.17135 0.66854 D36 2.60667 0.00077 0.08060 0.11199 0.19161 2.79828 D37 -1.66953 0.00032 0.07530 0.09655 0.17161 -1.49791 D38 -0.72618 -0.00255 -0.06197 -0.08266 -0.14302 -0.86919 D39 1.23340 -0.00076 -0.06916 -0.08266 -0.15162 1.08178 D40 0.63067 0.00059 0.02999 0.03311 0.06270 0.69337 D41 -1.43727 0.00159 0.03395 0.04627 0.08044 -1.35683 D42 -1.52936 0.00091 0.03972 0.04269 0.08216 -1.44720 D43 2.68588 0.00190 0.04369 0.05585 0.09990 2.78578 D44 2.79240 -0.00053 0.03926 0.03120 0.07009 2.86249 D45 0.72446 0.00046 0.04322 0.04436 0.08782 0.81229 Item Value Threshold Converged? Maximum Force 0.005068 0.000450 NO RMS Force 0.001284 0.000300 NO Maximum Displacement 0.208912 0.001800 NO RMS Displacement 0.045231 0.001200 NO Predicted change in Energy=-7.182622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265769 -1.475571 -0.032698 2 6 0 -0.858752 -1.585559 0.025984 3 6 0 -0.088486 -0.419991 0.091256 4 6 0 -0.728208 0.834243 0.134840 5 6 0 -2.116534 0.933233 0.094263 6 6 0 -2.890294 -0.230755 0.000408 7 1 0 -2.872840 -2.376547 -0.112567 8 1 0 -0.131183 1.745047 0.206252 9 1 0 -2.596003 1.909588 0.134826 10 1 0 -3.975805 -0.162808 -0.050994 11 8 0 2.076903 -1.652750 0.208878 12 6 0 -0.275115 -2.957066 0.039470 13 1 0 -0.306188 -3.386404 1.058186 14 1 0 -0.842869 -3.651625 -0.601379 15 6 0 1.419665 -0.401598 0.075046 16 1 0 1.846453 0.141336 0.937161 17 1 0 1.768322 0.091179 -0.861098 18 8 0 1.450616 -2.946411 -1.969591 19 16 0 1.490511 -3.035674 -0.514424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412529 0.000000 3 C 2.422845 1.398613 0.000000 4 C 2.779821 2.425764 1.408633 0.000000 5 C 2.416760 2.816202 2.438074 1.392442 0.000000 6 C 1.393088 2.441989 2.809661 2.413899 1.400851 7 H 1.089345 2.168274 3.409148 3.869087 3.401386 8 H 3.871167 3.413910 2.168510 1.091376 2.147837 9 H 3.405352 3.904605 3.422934 2.155232 1.088487 10 H 2.155900 3.427268 3.898414 3.402283 2.163168 11 O 4.352994 2.942114 2.494481 3.749568 4.928018 12 C 2.482487 1.490586 2.544458 3.819478 4.304446 13 H 2.946400 2.147979 3.127612 4.341029 4.781817 14 H 2.661438 2.159275 3.390029 4.547326 4.809061 15 C 3.840241 2.568142 1.508350 2.478757 3.779795 16 H 4.523869 3.336247 2.185093 2.784370 4.128298 17 H 4.406228 3.240352 2.148490 2.788673 4.088261 18 O 4.441446 3.341769 3.605374 4.844507 5.660008 19 S 4.095806 2.813168 3.114784 4.507828 5.397546 6 7 8 9 10 6 C 0.000000 7 H 2.148835 0.000000 8 H 3.399832 4.960430 0.000000 9 H 2.164658 4.302185 2.471339 0.000000 10 H 1.088849 2.474058 4.299675 2.496639 0.000000 11 O 5.170936 5.012701 4.052243 5.876375 6.238809 12 C 3.778023 2.666138 4.707271 5.392582 4.638014 13 H 4.213623 2.996361 5.204633 5.843234 5.008787 14 H 4.031929 2.446537 5.502984 5.877293 4.721235 15 C 4.313989 4.728766 2.651495 4.633653 5.402222 16 H 4.842802 5.451000 2.648992 4.848286 5.913345 17 H 4.748531 5.309460 2.735440 4.831750 5.806529 18 O 5.486273 4.739784 5.407971 6.662163 6.393395 19 S 5.227244 4.431114 5.099466 6.448003 6.192636 11 12 13 14 15 11 O 0.000000 12 C 2.694797 0.000000 13 H 3.066921 1.105929 0.000000 14 H 3.630026 1.102472 1.764236 0.000000 15 C 1.419596 3.066588 3.585275 4.017373 0.000000 16 H 1.949936 3.860959 4.134424 4.897562 1.104612 17 H 2.069144 3.778685 4.481164 4.571035 1.113893 18 O 2.609889 2.648507 3.528086 2.762138 3.264594 19 S 1.667184 1.852138 2.413347 2.414874 2.700158 16 17 18 19 16 H 0.000000 17 H 1.800654 0.000000 18 O 4.259117 3.249100 0.000000 19 S 3.511010 3.158255 1.458448 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.716337 -1.455347 -0.119956 2 6 0 0.570657 -0.639205 -0.248684 3 6 0 0.700604 0.744075 -0.088158 4 6 0 1.971441 1.298499 0.160507 5 6 0 3.098858 0.488468 0.268565 6 6 0 2.967952 -0.899976 0.136396 7 1 0 1.620140 -2.536271 -0.214935 8 1 0 2.080062 2.379302 0.266193 9 1 0 4.074893 0.932753 0.455032 10 1 0 3.840479 -1.543369 0.238059 11 8 0 -1.710409 1.195756 -0.541409 12 6 0 -0.719505 -1.310001 -0.576343 13 1 0 -0.793853 -1.508044 -1.661852 14 1 0 -0.810332 -2.290610 -0.080761 15 6 0 -0.456648 1.710975 -0.119643 16 1 0 -0.314011 2.519188 -0.858976 17 1 0 -0.575538 2.170390 0.888107 18 8 0 -2.372382 -0.500616 1.328253 19 16 0 -2.222355 -0.331837 -0.112607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1537865 0.7214430 0.5972141 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 341.7115764590 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006628 -0.001486 -0.002772 Ang= 0.84 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) = -0.764680036091E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-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 0.000073612 0.000364273 -0.000059352 2 6 -0.002751853 -0.005713683 -0.000597831 3 6 0.004702331 0.001499740 0.001152387 4 6 0.000542121 0.000946378 0.000430007 5 6 0.000672107 -0.000084717 0.000362437 6 6 0.000710944 -0.001316809 -0.000379751 7 1 0.000385173 -0.000040808 0.000442184 8 1 0.000063146 -0.000856377 -0.000507335 9 1 -0.000158581 -0.000268865 -0.000234162 10 1 0.000100281 0.000076206 0.000219103 11 8 -0.001072101 -0.003233289 -0.000741171 12 6 0.010062490 0.002533919 -0.000639427 13 1 -0.000649470 0.001158740 0.000904753 14 1 -0.002334147 -0.000325507 -0.001474627 15 6 -0.003658106 0.004595812 -0.002394461 16 1 -0.000761941 0.004415487 0.003606851 17 1 0.001386146 -0.002981622 -0.000167585 18 8 0.000699979 0.001952233 -0.002667448 19 16 -0.008012129 -0.002721110 0.002745429 ------------------------------------------------------------------- Cartesian Forces: Max 0.010062490 RMS 0.002573737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007441549 RMS 0.001545731 Search for a local minimum. Step number 13 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -8.61D-04 DEPred=-7.18D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-01 DXNew= 2.6426D+00 1.4586D+00 Trust test= 1.20D+00 RLast= 4.86D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.01012 0.01428 0.01700 0.02153 Eigenvalues --- 0.02155 0.02155 0.02155 0.02156 0.02176 Eigenvalues --- 0.02439 0.04414 0.05665 0.06833 0.07386 Eigenvalues --- 0.09623 0.10910 0.11719 0.13085 0.13383 Eigenvalues --- 0.15988 0.16004 0.16009 0.16058 0.16313 Eigenvalues --- 0.19411 0.21963 0.22028 0.22955 0.23969 Eigenvalues --- 0.24044 0.32773 0.33704 0.33715 0.33722 Eigenvalues --- 0.33729 0.34643 0.36749 0.37328 0.38409 Eigenvalues --- 0.38650 0.41670 0.43965 0.44306 0.46429 Eigenvalues --- 0.48018 0.49372 0.50965 0.57771 0.60883 Eigenvalues --- 1.18330 RFO step: Lambda=-1.00415415D-03 EMin= 2.33138617D-03 Quartic linear search produced a step of 0.36070. Iteration 1 RMS(Cart)= 0.03405279 RMS(Int)= 0.00166433 Iteration 2 RMS(Cart)= 0.00151293 RMS(Int)= 0.00071155 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00071154 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66929 -0.00159 0.00014 -0.00375 -0.00367 2.66562 R2 2.63256 -0.00122 0.00067 -0.00191 -0.00110 2.63146 R3 2.05856 -0.00021 -0.00014 -0.00084 -0.00098 2.05758 R4 2.64300 0.00300 -0.00011 0.00483 0.00490 2.64790 R5 2.81680 -0.00364 0.00708 -0.01167 -0.00383 2.81297 R6 2.66193 -0.00099 -0.00018 -0.00167 -0.00200 2.65993 R7 2.85037 -0.00385 0.00095 -0.00623 -0.00562 2.84475 R8 2.63133 -0.00029 0.00039 -0.00073 -0.00027 2.63106 R9 2.06240 -0.00071 0.00008 -0.00188 -0.00180 2.06060 R10 2.64722 0.00051 -0.00031 -0.00055 -0.00065 2.64658 R11 2.05694 -0.00018 -0.00013 -0.00038 -0.00050 2.05644 R12 2.05763 -0.00011 -0.00023 -0.00027 -0.00050 2.05713 R13 2.68265 0.00334 -0.00323 0.00311 -0.00086 2.68179 R14 3.15052 0.00118 0.00046 -0.00103 -0.00108 3.14945 R15 2.08990 0.00040 -0.00061 0.00020 -0.00041 2.08949 R16 2.08337 0.00226 -0.00282 0.00339 0.00057 2.08394 R17 3.50003 -0.00744 0.00784 -0.00349 0.00475 3.50478 R18 2.08741 0.00469 0.00028 0.00913 0.00942 2.09683 R19 2.10495 -0.00074 0.00049 -0.00155 -0.00105 2.10390 R20 2.75607 0.00276 -0.00011 0.00291 0.00281 2.75887 A1 2.11197 -0.00034 -0.00037 -0.00103 -0.00156 2.11041 A2 2.08719 -0.00019 0.00055 -0.00106 -0.00043 2.08676 A3 2.08399 0.00052 -0.00019 0.00211 0.00200 2.08599 A4 2.07789 0.00011 0.00031 0.00072 0.00090 2.07879 A5 2.05109 -0.00069 0.00131 -0.00171 0.00023 2.05133 A6 2.15404 0.00059 -0.00166 0.00093 -0.00126 2.15278 A7 2.08674 0.00001 -0.00010 -0.00009 0.00019 2.08693 A8 2.16557 0.00051 -0.00017 -0.00138 -0.00324 2.16233 A9 2.03036 -0.00052 0.00012 0.00166 0.00305 2.03341 A10 2.11204 -0.00073 -0.00007 -0.00162 -0.00200 2.11004 A11 2.09055 -0.00017 0.00062 -0.00137 -0.00060 2.08995 A12 2.08059 0.00090 -0.00056 0.00300 0.00260 2.08319 A13 2.08702 0.00042 0.00016 0.00103 0.00123 2.08825 A14 2.09656 0.00007 -0.00055 0.00062 0.00005 2.09661 A15 2.09961 -0.00049 0.00039 -0.00164 -0.00128 2.09833 A16 2.09030 0.00055 -0.00005 0.00126 0.00134 2.09164 A17 2.09621 -0.00018 -0.00036 -0.00035 -0.00077 2.09543 A18 2.09667 -0.00037 0.00041 -0.00090 -0.00056 2.09611 A19 2.12625 0.00097 -0.01175 -0.01500 -0.03090 2.09535 A20 1.93321 -0.00072 -0.00267 -0.00639 -0.00906 1.92415 A21 1.95279 -0.00200 0.00515 -0.00847 -0.00303 1.94976 A22 1.99282 0.00080 -0.00671 -0.00211 -0.00940 1.98342 A23 1.85084 0.00063 0.00312 0.00636 0.00936 1.86021 A24 1.86062 0.00064 0.00107 0.00583 0.00687 1.86748 A25 1.86539 0.00080 0.00073 0.00636 0.00732 1.87271 A26 2.03885 -0.00323 -0.00637 -0.01208 -0.02121 2.01764 A27 1.90434 0.00291 0.00022 0.01260 0.01312 1.91746 A28 1.75253 0.00485 -0.00187 0.02608 0.02552 1.77805 A29 1.90098 -0.00177 0.00519 -0.00575 0.00028 1.90126 A30 1.89394 -0.00005 -0.00738 -0.00035 -0.00807 1.88587 A31 1.74198 -0.00055 -0.00918 -0.01276 -0.02492 1.71705 A32 1.97330 -0.00134 -0.00326 -0.01709 -0.01984 1.95346 A33 1.84389 0.00190 0.00267 0.00599 0.00850 1.85239 A34 3.79139 0.00162 -0.00824 0.01400 0.00431 3.79570 A35 4.15344 0.00154 -0.00731 0.01252 0.00484 4.15828 D1 -0.02243 0.00031 -0.00363 0.00865 0.00500 -0.01742 D2 3.10028 0.00059 -0.00648 0.00532 -0.00119 3.09908 D3 3.11112 0.00029 -0.00475 0.01067 0.00591 3.11703 D4 -0.04936 0.00057 -0.00761 0.00734 -0.00028 -0.04965 D5 -0.00084 0.00005 -0.00088 -0.00154 -0.00241 -0.00324 D6 3.13599 0.00002 -0.00135 0.00044 -0.00090 3.13508 D7 -3.13440 0.00007 0.00024 -0.00354 -0.00330 -3.13770 D8 0.00243 0.00004 -0.00024 -0.00156 -0.00180 0.00063 D9 0.03073 -0.00049 0.00597 -0.01032 -0.00435 0.02638 D10 -3.07536 -0.00060 0.01299 -0.01724 -0.00418 -3.07954 D11 -3.09079 -0.00078 0.00898 -0.00676 0.00221 -3.08858 D12 0.08630 -0.00088 0.01600 -0.01368 0.00238 0.08868 D13 -1.42155 0.00042 -0.01177 0.01479 0.00302 -1.41853 D14 0.63953 -0.00055 -0.00630 0.01312 0.00688 0.64641 D15 2.76114 -0.00044 -0.00631 0.01343 0.00726 2.76840 D16 1.70026 0.00071 -0.01474 0.01131 -0.00343 1.69682 D17 -2.52184 -0.00026 -0.00927 0.00963 0.00042 -2.52142 D18 -0.40024 -0.00015 -0.00928 0.00995 0.00080 -0.39943 D19 -0.01652 0.00036 -0.00395 0.00521 0.00127 -0.01525 D20 3.11998 0.00036 -0.00482 0.00678 0.00199 3.12197 D21 3.09227 0.00048 -0.01044 0.01154 0.00099 3.09326 D22 -0.05442 0.00048 -0.01131 0.01311 0.00171 -0.05271 D23 -0.17497 0.00055 -0.04039 -0.02238 -0.06244 -0.23740 D24 1.98978 -0.00184 -0.03800 -0.02871 -0.06722 1.92256 D25 3.00108 0.00044 -0.03357 -0.02906 -0.06222 2.93886 D26 -1.11736 -0.00195 -0.03119 -0.03539 -0.06700 -1.18436 D27 -0.00690 0.00001 -0.00058 0.00197 0.00137 -0.00552 D28 3.13520 0.00001 -0.00105 0.00128 0.00022 3.13543 D29 3.13976 0.00001 0.00028 0.00043 0.00067 3.14043 D30 -0.00132 0.00001 -0.00019 -0.00027 -0.00048 -0.00181 D31 0.01549 -0.00020 0.00298 -0.00375 -0.00077 0.01473 D32 -3.12133 -0.00016 0.00346 -0.00574 -0.00227 -3.12360 D33 -3.12661 -0.00020 0.00345 -0.00305 0.00038 -3.12622 D34 0.01976 -0.00016 0.00393 -0.00504 -0.00112 0.01864 D35 0.66854 0.00059 0.06181 0.06251 0.12329 0.79183 D36 2.79828 -0.00095 0.06912 0.05000 0.11845 2.91673 D37 -1.49791 0.00059 0.06190 0.05946 0.12132 -1.37659 D38 -0.86919 -0.00188 -0.05159 -0.05859 -0.10930 -0.97849 D39 1.08178 -0.00048 -0.05469 -0.06457 -0.11897 0.96281 D40 0.69337 0.00061 0.02262 0.02106 0.04315 0.73652 D41 -1.35683 0.00166 0.02901 0.04288 0.07195 -1.28488 D42 -1.44720 0.00055 0.02964 0.02631 0.05570 -1.39150 D43 2.78578 0.00159 0.03603 0.04813 0.08450 2.87028 D44 2.86249 -0.00082 0.02528 0.01352 0.03839 2.90088 D45 0.81229 0.00022 0.03168 0.03534 0.06719 0.87947 Item Value Threshold Converged? Maximum Force 0.007442 0.000450 NO RMS Force 0.001546 0.000300 NO Maximum Displacement 0.213395 0.001800 NO RMS Displacement 0.034491 0.001200 NO Predicted change in Energy=-6.271418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266425 -1.480247 -0.030217 2 6 0 -0.861248 -1.592261 0.021616 3 6 0 -0.086556 -0.426553 0.087635 4 6 0 -0.722367 0.828412 0.133253 5 6 0 -2.110561 0.928343 0.095486 6 6 0 -2.886583 -0.233936 0.004256 7 1 0 -2.874680 -2.380244 -0.104874 8 1 0 -0.122726 1.736463 0.203212 9 1 0 -2.589217 1.904747 0.137289 10 1 0 -3.971868 -0.163439 -0.042689 11 8 0 2.042661 -1.673623 0.281817 12 6 0 -0.280279 -2.962694 0.035805 13 1 0 -0.313939 -3.381984 1.058379 14 1 0 -0.850385 -3.654180 -0.606797 15 6 0 1.418679 -0.416823 0.069524 16 1 0 1.841329 0.190511 0.896394 17 1 0 1.782657 0.009306 -0.892480 18 8 0 1.467449 -2.833487 -1.965382 19 16 0 1.488481 -3.026445 -0.518410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410588 0.000000 3 C 2.424045 1.401207 0.000000 4 C 2.782220 2.427222 1.407577 0.000000 5 C 2.416899 2.814193 2.435651 1.392298 0.000000 6 C 1.392507 2.438715 2.807882 2.414343 1.400509 7 H 1.088826 2.165832 3.409927 3.870998 3.401583 8 H 3.872618 3.414498 2.166404 1.090423 2.148523 9 H 3.404474 3.902348 3.420634 2.154912 1.088221 10 H 2.154687 3.423686 3.896391 3.402055 2.162301 11 O 4.324695 2.916678 2.475168 3.731974 4.904507 12 C 2.479271 1.488561 2.544057 3.818038 4.300425 13 H 2.934935 2.139517 3.119073 4.330139 4.768011 14 H 2.657743 2.155582 3.388694 4.545073 4.804244 15 C 3.836772 2.565544 1.505376 2.477650 3.776993 16 H 4.530308 3.353719 2.179816 2.749880 4.099180 17 H 4.399697 3.223480 2.155123 2.828110 4.120418 18 O 4.417912 3.303276 3.524648 4.754899 5.585758 19 S 4.090034 2.805305 3.099592 4.491373 5.382408 6 7 8 9 10 6 C 0.000000 7 H 2.149114 0.000000 8 H 3.400142 4.961396 0.000000 9 H 2.163351 4.301312 2.473105 0.000000 10 H 1.088585 2.474250 4.299534 2.494295 0.000000 11 O 5.142683 4.982879 4.040268 5.854905 6.209712 12 C 3.773584 2.662697 4.704777 5.388272 4.633554 13 H 4.199985 2.985638 5.192916 5.828793 4.995181 14 H 4.027103 2.443892 5.499513 5.871871 4.716688 15 C 4.309639 4.724232 2.651498 4.632225 5.397666 16 H 4.830033 5.463704 2.593835 4.810882 5.899188 17 H 4.760788 5.293492 2.795370 4.875080 5.819497 18 O 5.440104 4.745630 5.302443 6.582449 6.357049 19 S 5.216557 4.430097 5.079569 6.432279 6.183731 11 12 13 14 15 11 O 0.000000 12 C 2.668010 0.000000 13 H 3.012492 1.105710 0.000000 14 H 3.616899 1.102775 1.770502 0.000000 15 C 1.419144 3.060891 3.573791 4.010804 0.000000 16 H 1.973128 3.896734 4.175421 4.928139 1.109595 17 H 2.068532 3.734997 4.438740 4.520582 1.113336 18 O 2.593464 2.660074 3.552087 2.809207 3.159666 19 S 1.666615 1.854651 2.421030 2.423254 2.675942 16 17 18 19 16 H 0.000000 17 H 1.798985 0.000000 18 O 4.180204 3.054824 0.000000 19 S 3.531993 3.072824 1.459932 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.720568 -1.450244 -0.113417 2 6 0 0.567214 -0.647914 -0.239110 3 6 0 0.683006 0.740383 -0.088766 4 6 0 1.947470 1.309976 0.151999 5 6 0 3.082503 0.511004 0.260800 6 6 0 2.965821 -0.879032 0.135858 7 1 0 1.635298 -2.531773 -0.205970 8 1 0 2.043589 2.391620 0.251142 9 1 0 4.054831 0.965097 0.441367 10 1 0 3.845781 -1.511953 0.236350 11 8 0 -1.700734 1.146667 -0.617132 12 6 0 -0.715207 -1.332001 -0.560410 13 1 0 -0.781105 -1.531158 -1.646039 14 1 0 -0.793818 -2.309396 -0.055799 15 6 0 -0.485379 1.688943 -0.124369 16 1 0 -0.313830 2.535222 -0.821207 17 1 0 -0.662756 2.108906 0.891350 18 8 0 -2.315110 -0.417729 1.358029 19 16 0 -2.218576 -0.349672 -0.097118 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1605735 0.7275057 0.6048918 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 342.4271382316 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.009614 -0.001109 -0.002604 Ang= 1.15 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) = -0.772568038750E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-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 -0.000208883 0.000073182 -0.000173376 2 6 -0.001603818 -0.002768444 -0.000174946 3 6 0.001715615 0.000985802 0.000469102 4 6 0.000526357 0.000494473 0.000266684 5 6 -0.000103655 0.000136253 0.000337932 6 6 0.000036706 -0.000355554 -0.000273943 7 1 0.000041482 -0.000159810 0.000326161 8 1 0.000106656 -0.000358687 -0.000449867 9 1 -0.000185665 -0.000071440 -0.000242684 10 1 -0.000105094 0.000133190 0.000185378 11 8 0.002436950 -0.000503509 0.001631450 12 6 0.010763540 0.001055045 -0.002185793 13 1 -0.000128811 0.000205105 0.000606820 14 1 -0.001644432 -0.000577842 -0.000929392 15 6 -0.002096612 0.006239234 -0.000959515 16 1 -0.000254789 0.000967893 0.001731312 17 1 0.000578654 -0.002331838 -0.000337093 18 8 0.000601810 0.001214405 -0.002182410 19 16 -0.010476012 -0.004377457 0.002354183 ------------------------------------------------------------------- Cartesian Forces: Max 0.010763540 RMS 0.002464363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008387912 RMS 0.001208689 Search for a local minimum. Step number 14 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -7.89D-04 DEPred=-6.27D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 2.6426D+00 1.0148D+00 Trust test= 1.26D+00 RLast= 3.38D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00327 0.00995 0.01274 0.01629 0.02133 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02156 Eigenvalues --- 0.02445 0.04496 0.05708 0.06889 0.07401 Eigenvalues --- 0.08794 0.10733 0.11479 0.12193 0.13440 Eigenvalues --- 0.15805 0.16002 0.16009 0.16052 0.16134 Eigenvalues --- 0.19168 0.21839 0.22006 0.22871 0.23890 Eigenvalues --- 0.24040 0.32623 0.33425 0.33708 0.33722 Eigenvalues --- 0.33741 0.33777 0.35778 0.37008 0.37874 Eigenvalues --- 0.38662 0.41587 0.43639 0.44320 0.45749 Eigenvalues --- 0.47279 0.49349 0.51549 0.55326 0.58288 Eigenvalues --- 1.17529 RFO step: Lambda=-4.77206697D-04 EMin= 3.27210085D-03 Quartic linear search produced a step of 0.46651. Iteration 1 RMS(Cart)= 0.02594255 RMS(Int)= 0.00050268 Iteration 2 RMS(Cart)= 0.00041515 RMS(Int)= 0.00027677 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00027677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66562 0.00002 -0.00171 0.00023 -0.00152 2.66410 R2 2.63146 0.00003 -0.00051 0.00067 0.00021 2.63167 R3 2.05758 0.00009 -0.00046 0.00041 -0.00005 2.05753 R4 2.64790 0.00218 0.00229 0.00509 0.00740 2.65530 R5 2.81297 -0.00040 -0.00179 0.00425 0.00271 2.81568 R6 2.65993 -0.00018 -0.00093 -0.00030 -0.00129 2.65865 R7 2.84475 -0.00097 -0.00262 0.00051 -0.00222 2.84253 R8 2.63106 0.00048 -0.00013 0.00141 0.00132 2.63238 R9 2.06060 -0.00027 -0.00084 -0.00079 -0.00164 2.05897 R10 2.64658 0.00039 -0.00030 0.00050 0.00030 2.64688 R11 2.05644 0.00001 -0.00023 0.00020 -0.00003 2.05641 R12 2.05713 0.00011 -0.00023 0.00056 0.00033 2.05745 R13 2.68179 0.00366 -0.00040 0.01132 0.01070 2.69249 R14 3.14945 0.00394 -0.00050 0.00105 0.00035 3.14980 R15 2.08949 0.00049 -0.00019 0.00188 0.00169 2.09118 R16 2.08394 0.00175 0.00027 0.00741 0.00768 2.09162 R17 3.50478 -0.00839 0.00222 -0.01821 -0.01585 3.48893 R18 2.09683 0.00172 0.00439 0.00591 0.01030 2.10713 R19 2.10390 -0.00041 -0.00049 -0.00161 -0.00210 2.10180 R20 2.75887 0.00231 0.00131 0.00681 0.00812 2.76699 A1 2.11041 -0.00004 -0.00073 -0.00029 -0.00112 2.10929 A2 2.08676 -0.00011 -0.00020 -0.00045 -0.00060 2.08616 A3 2.08599 0.00015 0.00093 0.00075 0.00173 2.08772 A4 2.07879 -0.00026 0.00042 0.00056 0.00091 2.07970 A5 2.05133 -0.00022 0.00011 -0.00126 -0.00082 2.05050 A6 2.15278 0.00048 -0.00059 0.00099 0.00009 2.15287 A7 2.08693 0.00010 0.00009 -0.00099 -0.00080 2.08613 A8 2.16233 -0.00023 -0.00151 0.00257 0.00039 2.16272 A9 2.03341 0.00013 0.00142 -0.00141 0.00055 2.03397 A10 2.11004 -0.00027 -0.00093 0.00020 -0.00089 2.10915 A11 2.08995 -0.00016 -0.00028 -0.00205 -0.00225 2.08769 A12 2.08319 0.00043 0.00121 0.00186 0.00315 2.08634 A13 2.08825 0.00020 0.00057 0.00068 0.00126 2.08951 A14 2.09661 0.00012 0.00002 0.00110 0.00112 2.09772 A15 2.09833 -0.00032 -0.00060 -0.00178 -0.00239 2.09594 A16 2.09164 0.00027 0.00062 0.00026 0.00092 2.09256 A17 2.09543 0.00000 -0.00036 0.00094 0.00056 2.09599 A18 2.09611 -0.00028 -0.00026 -0.00121 -0.00148 2.09463 A19 2.09535 -0.00027 -0.01441 0.00529 -0.01061 2.08475 A20 1.92415 -0.00022 -0.00423 -0.00150 -0.00572 1.91843 A21 1.94976 -0.00138 -0.00141 -0.01237 -0.01363 1.93613 A22 1.98342 0.00121 -0.00439 0.00348 -0.00124 1.98218 A23 1.86021 0.00028 0.00437 -0.00020 0.00399 1.86420 A24 1.86748 -0.00009 0.00320 0.00457 0.00779 1.87528 A25 1.87271 0.00022 0.00342 0.00663 0.01013 1.88284 A26 2.01764 -0.00181 -0.00990 -0.00206 -0.01297 2.00467 A27 1.91746 0.00136 0.00612 0.00857 0.01459 1.93205 A28 1.77805 0.00142 0.01191 0.00184 0.01422 1.79228 A29 1.90126 -0.00111 0.00013 -0.02034 -0.01985 1.88141 A30 1.88587 0.00064 -0.00377 0.01084 0.00690 1.89277 A31 1.71705 0.00013 -0.01163 0.00585 -0.00702 1.71003 A32 1.95346 -0.00084 -0.00925 -0.01101 -0.02004 1.93343 A33 1.85239 0.00114 0.00397 0.00619 0.01009 1.86248 A34 3.79570 -0.00039 0.00201 -0.00022 0.00125 3.79695 A35 4.15828 0.00054 0.00226 -0.00136 0.00078 4.15907 D1 -0.01742 0.00029 0.00233 0.01035 0.01268 -0.00474 D2 3.09908 0.00060 -0.00056 0.02289 0.02233 3.12141 D3 3.11703 0.00024 0.00276 0.01232 0.01507 3.13210 D4 -0.04965 0.00055 -0.00013 0.02486 0.02472 -0.02493 D5 -0.00324 0.00008 -0.00112 0.00365 0.00253 -0.00071 D6 3.13508 -0.00001 -0.00042 0.00208 0.00165 3.13673 D7 -3.13770 0.00014 -0.00154 0.00169 0.00015 -3.13755 D8 0.00063 0.00005 -0.00084 0.00011 -0.00073 -0.00011 D9 0.02638 -0.00051 -0.00203 -0.01872 -0.02077 0.00561 D10 -3.07954 -0.00057 -0.00195 -0.02425 -0.02618 -3.10571 D11 -3.08858 -0.00083 0.00103 -0.03200 -0.03100 -3.11959 D12 0.08868 -0.00089 0.00111 -0.03752 -0.03641 0.05227 D13 -1.41853 0.00010 0.00141 0.01667 0.01803 -1.40050 D14 0.64641 -0.00057 0.00321 0.00760 0.01085 0.65726 D15 2.76840 -0.00044 0.00339 0.00951 0.01296 2.78136 D16 1.69682 0.00041 -0.00160 0.02978 0.02813 1.72495 D17 -2.52142 -0.00026 0.00020 0.02071 0.02094 -2.50047 D18 -0.39943 -0.00013 0.00038 0.02262 0.02306 -0.37637 D19 -0.01525 0.00038 0.00059 0.01352 0.01413 -0.00112 D20 3.12197 0.00037 0.00093 0.01882 0.01975 -3.14147 D21 3.09326 0.00043 0.00046 0.01873 0.01914 3.11240 D22 -0.05271 0.00042 0.00080 0.02402 0.02476 -0.02795 D23 -0.23740 0.00023 -0.02913 0.03671 0.00771 -0.22969 D24 1.92256 -0.00151 -0.03136 0.01489 -0.01677 1.90579 D25 2.93886 0.00017 -0.02903 0.03134 0.00248 2.94134 D26 -1.18436 -0.00157 -0.03126 0.00951 -0.02200 -1.20636 D27 -0.00552 -0.00001 0.00064 0.00055 0.00116 -0.00436 D28 3.13543 0.00001 0.00010 0.00414 0.00423 3.13966 D29 3.14043 0.00000 0.00031 -0.00472 -0.00444 3.13599 D30 -0.00181 0.00002 -0.00023 -0.00112 -0.00137 -0.00318 D31 0.01473 -0.00021 -0.00036 -0.00909 -0.00946 0.00526 D32 -3.12360 -0.00013 -0.00106 -0.00752 -0.00858 -3.13218 D33 -3.12622 -0.00023 0.00018 -0.01269 -0.01253 -3.13876 D34 0.01864 -0.00015 -0.00052 -0.01112 -0.01165 0.00698 D35 0.79183 -0.00030 0.05752 -0.02549 0.03164 0.82347 D36 2.91673 -0.00084 0.05526 -0.02413 0.03086 2.94759 D37 -1.37659 0.00013 0.05660 -0.01886 0.03748 -1.33911 D38 -0.97849 -0.00090 -0.05099 0.00959 -0.04122 -1.01971 D39 0.96281 0.00017 -0.05550 0.01594 -0.03943 0.92337 D40 0.73652 0.00049 0.02013 -0.00868 0.01119 0.74771 D41 -1.28488 0.00101 0.03356 -0.00091 0.03267 -1.25221 D42 -1.39150 0.00008 0.02599 -0.01221 0.01369 -1.37781 D43 2.87028 0.00059 0.03942 -0.00445 0.03517 2.90545 D44 2.90088 -0.00030 0.01791 -0.01730 0.00035 2.90123 D45 0.87947 0.00022 0.03134 -0.00954 0.02183 0.90131 Item Value Threshold Converged? Maximum Force 0.008388 0.000450 NO RMS Force 0.001209 0.000300 NO Maximum Displacement 0.136990 0.001800 NO RMS Displacement 0.025976 0.001200 NO Predicted change in Energy=-3.472950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.267030 -1.484939 -0.008222 2 6 0 -0.862094 -1.596028 0.027879 3 6 0 -0.084200 -0.427303 0.085595 4 6 0 -0.719409 0.827729 0.113098 5 6 0 -2.108604 0.925935 0.082507 6 6 0 -2.885748 -0.237592 0.018306 7 1 0 -2.875391 -2.386324 -0.061969 8 1 0 -0.117630 1.734925 0.157733 9 1 0 -2.588846 1.902154 0.106059 10 1 0 -3.971653 -0.166065 -0.014688 11 8 0 2.026043 -1.688220 0.312790 12 6 0 -0.280390 -2.967769 0.022591 13 1 0 -0.323037 -3.399274 1.040706 14 1 0 -0.862180 -3.641469 -0.635241 15 6 0 1.419980 -0.419323 0.083319 16 1 0 1.833656 0.202974 0.910933 17 1 0 1.809555 -0.025994 -0.881338 18 8 0 1.480203 -2.760995 -1.968641 19 16 0 1.481196 -3.020554 -0.527601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409783 0.000000 3 C 2.427373 1.405122 0.000000 4 C 2.785369 2.429448 1.406895 0.000000 5 C 2.417777 2.813729 2.435051 1.392997 0.000000 6 C 1.392621 2.437338 2.808770 2.415971 1.400668 7 H 1.088800 2.164718 3.413251 3.874151 3.402925 8 H 3.874918 3.415602 2.163690 1.089557 2.150372 9 H 3.404266 3.901930 3.420532 2.156208 1.088205 10 H 2.155275 3.422859 3.897511 3.403093 2.161681 11 O 4.309855 2.903620 2.468735 3.729261 4.897157 12 C 2.479208 1.489994 2.548809 3.821876 4.301964 13 H 2.923018 2.137310 3.130797 4.345701 4.776382 14 H 2.649033 2.150246 3.384629 4.533665 4.788519 15 C 3.839005 2.568184 1.504203 2.476492 3.776324 16 H 4.528744 3.359056 2.180964 2.746817 4.092722 17 H 4.416944 3.229456 2.163866 2.848404 4.145737 18 O 4.417388 3.290835 3.480425 4.695835 5.538970 19 S 4.083755 2.798006 3.090537 4.479111 5.369699 6 7 8 9 10 6 C 0.000000 7 H 2.150256 0.000000 8 H 3.401873 4.963689 0.000000 9 H 2.162027 4.301323 2.477407 0.000000 10 H 1.088758 2.476605 4.300812 2.490836 0.000000 11 O 5.129984 4.965063 4.041942 5.850703 6.196495 12 C 3.773828 2.660688 4.707450 5.389999 4.634259 13 H 4.196311 2.959134 5.213619 5.840598 4.987974 14 H 4.013519 2.440707 5.485323 5.853431 4.704502 15 C 4.310052 4.726565 2.647747 4.632543 5.398467 16 H 4.823241 5.461330 2.592624 4.805575 5.890210 17 H 4.785394 5.309542 2.809724 4.902921 5.847483 18 O 5.420060 4.769379 5.223776 6.527365 6.346205 19 S 5.207023 4.427065 5.063645 6.418708 6.176142 11 12 13 14 15 11 O 0.000000 12 C 2.653506 0.000000 13 H 2.995955 1.106604 0.000000 14 H 3.613278 1.106840 1.777113 0.000000 15 C 1.424805 3.064233 3.582570 4.013329 0.000000 16 H 1.992837 3.913049 4.200518 4.943473 1.115045 17 H 2.058107 3.720080 4.429584 4.502264 1.112223 18 O 2.579480 2.665980 3.565844 2.835480 3.114096 19 S 1.666802 1.846261 2.420387 2.426629 2.672709 16 17 18 19 16 H 0.000000 17 H 1.806999 0.000000 18 O 4.147528 2.961575 0.000000 19 S 3.547497 3.033205 1.464229 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.725339 -1.446457 -0.121937 2 6 0 0.566252 -0.652640 -0.239671 3 6 0 0.673073 0.740798 -0.093767 4 6 0 1.931336 1.316994 0.159463 5 6 0 3.071220 0.523767 0.268536 6 6 0 2.965923 -0.866049 0.129994 7 1 0 1.648058 -2.527603 -0.225071 8 1 0 2.015823 2.397325 0.272966 9 1 0 4.039471 0.980866 0.462804 10 1 0 3.852345 -1.491336 0.223084 11 8 0 -1.700903 1.112010 -0.660422 12 6 0 -0.717134 -1.349247 -0.535881 13 1 0 -0.782945 -1.574523 -1.617312 14 1 0 -0.773465 -2.317801 -0.003131 15 6 0 -0.497766 1.683196 -0.154184 16 1 0 -0.314202 2.529794 -0.856254 17 1 0 -0.717601 2.102073 0.852421 18 8 0 -2.283507 -0.355869 1.379093 19 16 0 -2.212603 -0.365631 -0.083387 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1573640 0.7307637 0.6091298 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 342.6820795963 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007803 -0.000718 -0.001704 Ang= 0.92 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) = -0.776608988830E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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 0.000305887 0.000139095 0.000044905 2 6 0.000456663 -0.000169167 -0.000318134 3 6 -0.000433498 -0.000830965 0.000063445 4 6 -0.000030492 -0.000233262 0.000070205 5 6 -0.000291849 -0.000210578 0.000042972 6 6 0.000112285 0.000402520 -0.000106413 7 1 -0.000103672 -0.000016165 0.000106881 8 1 0.000015680 0.000168770 -0.000072728 9 1 -0.000004479 0.000019001 -0.000053460 10 1 -0.000030140 0.000032501 0.000112547 11 8 0.002716631 0.003064222 0.003922365 12 6 0.006867427 0.001281757 -0.002560240 13 1 0.000256759 -0.000228376 0.000049732 14 1 -0.000088043 -0.000269339 0.000243353 15 6 0.000082600 0.003083779 -0.000043197 16 1 -0.000729887 -0.001984033 -0.000609735 17 1 -0.000371585 -0.000511014 -0.000368774 18 8 0.000012969 0.000057750 0.000706531 19 16 -0.008743253 -0.003796496 -0.001230256 ------------------------------------------------------------------- Cartesian Forces: Max 0.008743253 RMS 0.001860626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006856852 RMS 0.000918149 Search for a local minimum. Step number 15 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 15 DE= -4.04D-04 DEPred=-3.47D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 2.6426D+00 4.5192D-01 Trust test= 1.16D+00 RLast= 1.51D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00337 0.00952 0.01260 0.01611 0.02109 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.02436 0.04515 0.05844 0.06916 0.07305 Eigenvalues --- 0.08700 0.10609 0.11516 0.12222 0.13466 Eigenvalues --- 0.15650 0.16002 0.16011 0.16049 0.16115 Eigenvalues --- 0.19157 0.21987 0.22074 0.23084 0.23952 Eigenvalues --- 0.24080 0.32349 0.33695 0.33709 0.33726 Eigenvalues --- 0.33740 0.34075 0.36380 0.37176 0.37814 Eigenvalues --- 0.38836 0.41561 0.43283 0.44329 0.45590 Eigenvalues --- 0.47125 0.49457 0.51354 0.54745 0.58159 Eigenvalues --- 1.16902 RFO step: Lambda=-1.36372172D-04 EMin= 3.36634639D-03 Quartic linear search produced a step of 0.26969. Iteration 1 RMS(Cart)= 0.01203679 RMS(Int)= 0.00013614 Iteration 2 RMS(Cart)= 0.00011557 RMS(Int)= 0.00004774 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66410 0.00006 -0.00041 -0.00046 -0.00088 2.66323 R2 2.63167 0.00019 0.00006 -0.00015 -0.00008 2.63159 R3 2.05753 0.00007 -0.00001 0.00006 0.00005 2.05758 R4 2.65530 -0.00082 0.00200 -0.00143 0.00056 2.65585 R5 2.81568 -0.00023 0.00073 -0.00153 -0.00077 2.81491 R6 2.65865 0.00008 -0.00035 -0.00013 -0.00049 2.65816 R7 2.84253 -0.00042 -0.00060 -0.00134 -0.00196 2.84057 R8 2.63238 -0.00003 0.00036 -0.00026 0.00011 2.63249 R9 2.05897 0.00015 -0.00044 0.00034 -0.00010 2.05886 R10 2.64688 -0.00048 0.00008 -0.00091 -0.00081 2.64607 R11 2.05641 0.00002 -0.00001 -0.00005 -0.00006 2.05635 R12 2.05745 0.00003 0.00009 -0.00005 0.00003 2.05749 R13 2.69249 0.00078 0.00289 0.00176 0.00463 2.69712 R14 3.14980 0.00461 0.00010 0.00280 0.00287 3.15267 R15 2.09118 0.00012 0.00046 0.00063 0.00109 2.09226 R16 2.09162 0.00007 0.00207 0.00023 0.00230 2.09392 R17 3.48893 -0.00686 -0.00428 -0.00771 -0.01196 3.47697 R18 2.10713 -0.00183 0.00278 -0.00415 -0.00137 2.10576 R19 2.10180 0.00001 -0.00057 -0.00032 -0.00089 2.10091 R20 2.76699 -0.00069 0.00219 -0.00138 0.00081 2.76780 A1 2.10929 0.00021 -0.00030 0.00028 -0.00006 2.10924 A2 2.08616 -0.00003 -0.00016 0.00028 0.00013 2.08629 A3 2.08772 -0.00019 0.00047 -0.00055 -0.00006 2.08766 A4 2.07970 -0.00030 0.00025 -0.00043 -0.00021 2.07949 A5 2.05050 0.00002 -0.00022 0.00146 0.00132 2.05182 A6 2.15287 0.00029 0.00003 -0.00113 -0.00118 2.15169 A7 2.08613 0.00024 -0.00022 0.00049 0.00028 2.08641 A8 2.16272 -0.00034 0.00010 -0.00100 -0.00102 2.16170 A9 2.03397 0.00010 0.00015 0.00060 0.00086 2.03483 A10 2.10915 0.00007 -0.00024 -0.00009 -0.00037 2.10878 A11 2.08769 0.00005 -0.00061 0.00052 -0.00007 2.08762 A12 2.08634 -0.00012 0.00085 -0.00043 0.00044 2.08678 A13 2.08951 -0.00017 0.00034 -0.00028 0.00006 2.08957 A14 2.09772 0.00008 0.00030 0.00004 0.00034 2.09806 A15 2.09594 0.00009 -0.00064 0.00024 -0.00040 2.09555 A16 2.09256 -0.00005 0.00025 0.00007 0.00031 2.09287 A17 2.09599 0.00006 0.00015 0.00000 0.00015 2.09615 A18 2.09463 -0.00001 -0.00040 -0.00006 -0.00046 2.09417 A19 2.08475 -0.00137 -0.00286 -0.00885 -0.01190 2.07285 A20 1.91843 0.00009 -0.00154 0.00023 -0.00130 1.91713 A21 1.93613 -0.00039 -0.00368 0.00032 -0.00334 1.93280 A22 1.98218 0.00113 -0.00033 0.00121 0.00080 1.98298 A23 1.86420 -0.00002 0.00108 -0.00142 -0.00038 1.86381 A24 1.87528 -0.00047 0.00210 -0.00283 -0.00072 1.87456 A25 1.88284 -0.00041 0.00273 0.00226 0.00503 1.88787 A26 2.00467 -0.00016 -0.00350 -0.00168 -0.00534 1.99934 A27 1.93205 -0.00033 0.00393 -0.00069 0.00318 1.93524 A28 1.79228 -0.00081 0.00384 -0.00416 -0.00026 1.79202 A29 1.88141 0.00036 -0.00535 0.00180 -0.00349 1.87792 A30 1.89277 0.00068 0.00186 0.00755 0.00938 1.90215 A31 1.71003 0.00010 -0.00189 -0.00238 -0.00450 1.70553 A32 1.93343 0.00001 -0.00540 -0.00192 -0.00726 1.92616 A33 1.86248 -0.00001 0.00272 0.00151 0.00423 1.86672 A34 3.79695 -0.00098 0.00034 -0.00584 -0.00559 3.79136 A35 4.15907 0.00028 0.00021 0.00660 0.00679 4.16586 D1 -0.00474 0.00020 0.00342 0.00441 0.00783 0.00309 D2 3.12141 0.00030 0.00602 -0.00251 0.00352 3.12493 D3 3.13210 0.00013 0.00406 0.00649 0.01056 -3.14053 D4 -0.02493 0.00023 0.00667 -0.00043 0.00624 -0.01868 D5 -0.00071 0.00002 0.00068 -0.00097 -0.00029 -0.00100 D6 3.13673 0.00000 0.00044 0.00182 0.00226 3.13899 D7 -3.13755 0.00009 0.00004 -0.00306 -0.00302 -3.14057 D8 -0.00011 0.00007 -0.00020 -0.00027 -0.00047 -0.00058 D9 0.00561 -0.00031 -0.00560 -0.00480 -0.01041 -0.00479 D10 -3.10571 -0.00042 -0.00706 -0.00858 -0.01563 -3.12134 D11 -3.11959 -0.00042 -0.00836 0.00253 -0.00586 -3.12544 D12 0.05227 -0.00053 -0.00982 -0.00125 -0.01108 0.04119 D13 -1.40050 -0.00011 0.00486 0.00689 0.01174 -1.38877 D14 0.65726 -0.00032 0.00293 0.00548 0.00842 0.66568 D15 2.78136 -0.00033 0.00350 0.00955 0.01306 2.79442 D16 1.72495 0.00000 0.00759 -0.00033 0.00724 1.73219 D17 -2.50047 -0.00021 0.00565 -0.00174 0.00393 -2.49654 D18 -0.37637 -0.00022 0.00622 0.00232 0.00857 -0.36780 D19 -0.00112 0.00021 0.00381 0.00185 0.00566 0.00454 D20 -3.14147 0.00010 0.00533 0.00160 0.00692 -3.13455 D21 3.11240 0.00031 0.00516 0.00532 0.01048 3.12287 D22 -0.02795 0.00020 0.00668 0.00507 0.01174 -0.01622 D23 -0.22969 -0.00054 0.00208 -0.01034 -0.00827 -0.23796 D24 1.90579 -0.00044 -0.00452 -0.00974 -0.01434 1.89145 D25 2.94134 -0.00066 0.00067 -0.01402 -0.01334 2.92800 D26 -1.20636 -0.00055 -0.00593 -0.01342 -0.01941 -1.22577 D27 -0.00436 0.00001 0.00031 0.00161 0.00192 -0.00244 D28 3.13966 -0.00006 0.00114 -0.00016 0.00098 3.14064 D29 3.13599 0.00011 -0.00120 0.00187 0.00066 3.13665 D30 -0.00318 0.00005 -0.00037 0.00009 -0.00028 -0.00346 D31 0.00526 -0.00013 -0.00255 -0.00205 -0.00461 0.00065 D32 -3.13218 -0.00010 -0.00231 -0.00484 -0.00716 -3.13934 D33 -3.13876 -0.00006 -0.00338 -0.00028 -0.00367 3.14076 D34 0.00698 -0.00004 -0.00314 -0.00307 -0.00622 0.00076 D35 0.82347 -0.00034 0.00853 0.01653 0.02499 0.84846 D36 2.94759 -0.00061 0.00832 0.00993 0.01820 2.96579 D37 -1.33911 -0.00008 0.01011 0.01721 0.02722 -1.31189 D38 -1.01971 -0.00003 -0.01112 -0.01322 -0.02433 -1.04404 D39 0.92337 0.00000 -0.01063 -0.01322 -0.02384 0.89954 D40 0.74771 0.00039 0.00302 0.00540 0.00838 0.75609 D41 -1.25221 0.00034 0.00881 0.00798 0.01680 -1.23541 D42 -1.37781 -0.00011 0.00369 0.00634 0.01003 -1.36779 D43 2.90545 -0.00016 0.00948 0.00893 0.01845 2.92390 D44 2.90123 0.00035 0.00010 0.00828 0.00834 2.90957 D45 0.90131 0.00031 0.00589 0.01087 0.01676 0.91807 Item Value Threshold Converged? Maximum Force 0.006857 0.000450 NO RMS Force 0.000918 0.000300 NO Maximum Displacement 0.061199 0.001800 NO RMS Displacement 0.012072 0.001200 NO Predicted change in Energy=-8.742401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.267077 -1.485665 -0.001858 2 6 0 -0.862382 -1.596940 0.023190 3 6 0 -0.084052 -0.428090 0.079650 4 6 0 -0.718464 0.827118 0.104162 5 6 0 -2.107817 0.925329 0.078602 6 6 0 -2.885183 -0.238066 0.024907 7 1 0 -2.876248 -2.387125 -0.044575 8 1 0 -0.116047 1.734165 0.141261 9 1 0 -2.588183 1.901527 0.098829 10 1 0 -3.971358 -0.166225 0.002641 11 8 0 2.016042 -1.694430 0.335705 12 6 0 -0.279316 -2.967640 0.013850 13 1 0 -0.325118 -3.402487 1.031031 14 1 0 -0.863362 -3.638023 -0.647409 15 6 0 1.419092 -0.422389 0.085472 16 1 0 1.825846 0.205323 0.911446 17 1 0 1.817691 -0.048692 -0.882757 18 8 0 1.491800 -2.728610 -1.963105 19 16 0 1.478561 -3.017215 -0.527224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409318 0.000000 3 C 2.427078 1.405417 0.000000 4 C 2.785392 2.429677 1.406637 0.000000 5 C 2.417587 2.813543 2.434619 1.393055 0.000000 6 C 1.392578 2.436856 2.808103 2.415693 1.400239 7 H 1.088827 2.164402 3.413152 3.874211 3.402647 8 H 3.874883 3.415731 2.163369 1.089502 2.150649 9 H 3.403868 3.901715 3.420256 2.156440 1.088174 10 H 2.155345 3.422440 3.896877 3.402699 2.161029 11 O 4.301470 2.896981 2.465680 3.726841 4.892388 12 C 2.479454 1.489588 2.547896 3.821152 4.301491 13 H 2.917580 2.136444 3.132136 4.347800 4.776519 14 H 2.649490 2.148423 3.382249 4.530269 4.785388 15 C 3.837451 2.566822 1.503167 2.476038 3.775644 16 H 4.521679 3.356147 2.177339 2.740775 4.084819 17 H 4.418846 3.224997 2.164901 2.858869 4.157228 18 O 4.418207 3.281496 3.456667 4.669268 5.520605 19 S 4.080620 2.792875 3.084417 4.472635 5.364028 6 7 8 9 10 6 C 0.000000 7 H 2.150200 0.000000 8 H 3.401669 4.963695 0.000000 9 H 2.161373 4.300707 2.478158 0.000000 10 H 1.088776 2.476669 4.300480 2.489583 0.000000 11 O 5.122461 4.955698 4.042137 5.846871 6.188320 12 C 3.773757 2.661666 4.706364 5.389516 4.634568 13 H 4.192825 2.948924 5.217336 5.841492 4.982574 14 H 4.012415 2.445376 5.480956 5.849657 4.704846 15 C 4.308646 4.725150 2.647733 4.632388 5.397169 16 H 4.814181 5.453847 2.588723 4.798031 5.879758 17 H 4.793406 5.310732 2.822504 4.917173 5.857545 18 O 5.414146 4.783012 5.189401 6.506612 6.346342 19 S 5.202959 4.426547 5.056210 6.412829 6.173372 11 12 13 14 15 11 O 0.000000 12 C 2.644489 0.000000 13 H 2.980263 1.107179 0.000000 14 H 3.610406 1.108055 1.778298 0.000000 15 C 1.427254 3.060723 3.580130 4.010862 0.000000 16 H 1.994170 3.912171 4.202052 4.942992 1.114318 17 H 2.057291 3.704268 4.416124 4.486282 1.111754 18 O 2.574662 2.665021 3.566531 2.846906 3.085548 19 S 1.668320 1.839932 2.414507 2.425789 2.666844 16 17 18 19 16 H 0.000000 17 H 1.812113 0.000000 18 O 4.120994 2.907803 0.000000 19 S 3.546143 3.008911 1.464658 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.727677 -1.444260 -0.123066 2 6 0 0.564861 -0.655510 -0.232199 3 6 0 0.667910 0.738988 -0.090941 4 6 0 1.923992 1.319581 0.161635 5 6 0 3.066853 0.530178 0.268001 6 6 0 2.966767 -0.859147 0.125072 7 1 0 1.655295 -2.525160 -0.232423 8 1 0 2.004141 2.399893 0.277900 9 1 0 4.033714 0.989948 0.462714 10 1 0 3.856906 -1.480404 0.209486 11 8 0 -1.698286 1.095187 -0.685768 12 6 0 -0.718153 -1.355374 -0.520192 13 1 0 -0.784107 -1.589960 -1.600222 14 1 0 -0.768367 -2.321118 0.020736 15 6 0 -0.504599 1.676865 -0.162493 16 1 0 -0.315363 2.520678 -0.865255 17 1 0 -0.743970 2.089326 0.841785 18 8 0 -2.271764 -0.324613 1.384057 19 16 0 -2.209356 -0.372232 -0.078496 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1616763 0.7323525 0.6112610 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 342.9062809295 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003822 -0.000231 -0.000731 Ang= 0.45 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) = -0.777886468480E-01 A.U. after 16 cycles NFock= 15 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 0.000124624 -0.000112474 -0.000003557 2 6 0.000453762 0.000533884 0.000213167 3 6 -0.001182277 -0.000715685 -0.000048319 4 6 -0.000045229 -0.000189921 -0.000099595 5 6 -0.000234569 0.000052541 0.000006993 6 6 -0.000187672 0.000354707 0.000033619 7 1 -0.000108196 -0.000001449 -0.000070617 8 1 0.000003652 0.000209622 0.000038135 9 1 0.000031880 0.000078112 -0.000020272 10 1 -0.000052079 -0.000013363 -0.000009556 11 8 0.002537589 0.004147097 0.003842136 12 6 0.004862038 0.000563185 -0.002322537 13 1 0.000118646 -0.000326046 0.000037479 14 1 0.000288235 -0.000185595 0.000468683 15 6 0.000904207 0.001456474 0.000225626 16 1 -0.000235872 -0.001711231 -0.000778131 17 1 -0.000351210 0.000114374 -0.000257430 18 8 -0.000042182 -0.000121286 0.000538699 19 16 -0.006885348 -0.004132944 -0.001794521 ------------------------------------------------------------------- Cartesian Forces: Max 0.006885348 RMS 0.001599480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005084912 RMS 0.000791129 Search for a local minimum. Step number 16 out of a maximum of 110 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 13 14 15 16 DE= -1.28D-04 DEPred=-8.74D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 8.51D-02 DXNew= 2.6426D+00 2.5523D-01 Trust test= 1.46D+00 RLast= 8.51D-02 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00347 0.01016 0.01202 0.01602 0.02109 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02166 Eigenvalues --- 0.02495 0.04511 0.05658 0.06801 0.07105 Eigenvalues --- 0.08800 0.10410 0.11705 0.12425 0.13376 Eigenvalues --- 0.15207 0.16002 0.16012 0.16032 0.16074 Eigenvalues --- 0.18822 0.21968 0.22031 0.22892 0.23919 Eigenvalues --- 0.24057 0.31622 0.33698 0.33707 0.33725 Eigenvalues --- 0.33748 0.33915 0.36516 0.37401 0.37705 Eigenvalues --- 0.39131 0.40481 0.41625 0.44323 0.44617 Eigenvalues --- 0.46638 0.48781 0.49727 0.52481 0.58081 Eigenvalues --- 0.99305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-8.59732358D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86272 -0.86272 Iteration 1 RMS(Cart)= 0.00926838 RMS(Int)= 0.00008286 Iteration 2 RMS(Cart)= 0.00006479 RMS(Int)= 0.00003937 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66323 0.00034 -0.00076 0.00043 -0.00033 2.66289 R2 2.63159 0.00040 -0.00007 0.00070 0.00064 2.63223 R3 2.05758 0.00006 0.00004 0.00015 0.00019 2.05777 R4 2.65585 -0.00061 0.00048 -0.00050 -0.00003 2.65583 R5 2.81491 0.00052 -0.00066 0.00106 0.00043 2.81535 R6 2.65816 0.00026 -0.00042 0.00017 -0.00026 2.65789 R7 2.84057 0.00070 -0.00169 0.00273 0.00103 2.84160 R8 2.63249 0.00011 0.00009 0.00038 0.00049 2.63298 R9 2.05886 0.00018 -0.00009 0.00035 0.00026 2.05912 R10 2.64607 -0.00012 -0.00070 0.00050 -0.00019 2.64588 R11 2.05635 0.00006 -0.00005 0.00017 0.00012 2.05647 R12 2.05749 0.00005 0.00003 0.00016 0.00019 2.05768 R13 2.69712 0.00012 0.00399 0.00242 0.00639 2.70350 R14 3.15267 0.00508 0.00247 0.00486 0.00731 3.15998 R15 2.09226 0.00016 0.00094 0.00100 0.00194 2.09421 R16 2.09392 -0.00032 0.00198 -0.00006 0.00192 2.09584 R17 3.47697 -0.00494 -0.01032 -0.00761 -0.01791 3.45906 R18 2.10576 -0.00163 -0.00119 -0.00202 -0.00321 2.10255 R19 2.10091 0.00014 -0.00076 0.00004 -0.00072 2.10019 R20 2.76780 -0.00055 0.00070 0.00112 0.00182 2.76962 A1 2.10924 0.00018 -0.00005 0.00008 0.00001 2.10924 A2 2.08629 0.00000 0.00011 0.00035 0.00048 2.08677 A3 2.08766 -0.00018 -0.00006 -0.00044 -0.00048 2.08717 A4 2.07949 -0.00021 -0.00018 0.00017 -0.00003 2.07946 A5 2.05182 -0.00002 0.00114 0.00033 0.00152 2.05335 A6 2.15169 0.00023 -0.00102 -0.00035 -0.00142 2.15027 A7 2.08641 0.00015 0.00024 -0.00012 0.00012 2.08653 A8 2.16170 -0.00029 -0.00088 0.00026 -0.00072 2.16097 A9 2.03483 0.00014 0.00074 -0.00024 0.00059 2.03541 A10 2.10878 0.00015 -0.00032 0.00038 0.00003 2.10881 A11 2.08762 0.00004 -0.00006 0.00015 0.00011 2.08773 A12 2.08678 -0.00019 0.00038 -0.00054 -0.00014 2.08664 A13 2.08957 -0.00016 0.00005 -0.00022 -0.00017 2.08941 A14 2.09806 0.00001 0.00029 -0.00035 -0.00005 2.09801 A15 2.09555 0.00014 -0.00034 0.00056 0.00022 2.09577 A16 2.09287 -0.00010 0.00027 -0.00028 -0.00001 2.09285 A17 2.09615 0.00003 0.00013 -0.00013 0.00000 2.09615 A18 2.09417 0.00007 -0.00040 0.00041 0.00001 2.09418 A19 2.07285 -0.00106 -0.01027 -0.00024 -0.01066 2.06219 A20 1.91713 -0.00003 -0.00112 -0.00032 -0.00143 1.91570 A21 1.93280 -0.00001 -0.00288 0.00043 -0.00245 1.93034 A22 1.98298 0.00093 0.00069 0.00252 0.00314 1.98612 A23 1.86381 -0.00012 -0.00033 -0.00303 -0.00337 1.86044 A24 1.87456 -0.00028 -0.00062 -0.00017 -0.00078 1.87377 A25 1.88787 -0.00057 0.00434 0.00020 0.00458 1.89245 A26 1.99934 0.00001 -0.00460 0.00029 -0.00446 1.99488 A27 1.93524 -0.00056 0.00275 -0.00204 0.00068 1.93592 A28 1.79202 -0.00096 -0.00022 -0.00525 -0.00540 1.78662 A29 1.87792 0.00062 -0.00301 0.00122 -0.00175 1.87617 A30 1.90215 0.00025 0.00809 0.00246 0.01052 1.91267 A31 1.70553 0.00008 -0.00388 0.00211 -0.00196 1.70357 A32 1.92616 0.00006 -0.00627 -0.00077 -0.00698 1.91918 A33 1.86672 -0.00015 0.00365 0.00028 0.00394 1.87066 A34 3.79136 -0.00095 -0.00482 -0.00496 -0.00986 3.78150 A35 4.16586 -0.00016 0.00586 -0.00067 0.00516 4.17102 D1 0.00309 0.00009 0.00675 -0.00220 0.00455 0.00764 D2 3.12493 0.00024 0.00303 0.00570 0.00874 3.13367 D3 -3.14053 -0.00003 0.00911 -0.00475 0.00435 -3.13618 D4 -0.01868 0.00012 0.00539 0.00314 0.00854 -0.01015 D5 -0.00100 0.00002 -0.00025 0.00172 0.00147 0.00047 D6 3.13899 -0.00005 0.00195 -0.00092 0.00103 3.14002 D7 -3.14057 0.00014 -0.00260 0.00428 0.00168 -3.13890 D8 -0.00058 0.00007 -0.00040 0.00164 0.00123 0.00065 D9 -0.00479 -0.00016 -0.00898 0.00080 -0.00818 -0.01298 D10 -3.12134 -0.00019 -0.01348 0.00613 -0.00733 -3.12867 D11 -3.12544 -0.00031 -0.00505 -0.00759 -0.01265 -3.13810 D12 0.04119 -0.00034 -0.00956 -0.00225 -0.01180 0.02939 D13 -1.38877 -0.00015 0.01013 -0.00496 0.00515 -1.38361 D14 0.66568 -0.00031 0.00727 -0.00862 -0.00134 0.66434 D15 2.79442 -0.00039 0.01127 -0.00622 0.00507 2.79949 D16 1.73219 0.00000 0.00625 0.00329 0.00954 1.74174 D17 -2.49654 -0.00017 0.00339 -0.00037 0.00305 -2.49349 D18 -0.36780 -0.00025 0.00739 0.00204 0.00946 -0.35834 D19 0.00454 0.00013 0.00488 0.00107 0.00596 0.01050 D20 -3.13455 0.00003 0.00597 0.00168 0.00766 -3.12689 D21 3.12287 0.00015 0.00904 -0.00387 0.00515 3.12803 D22 -0.01622 0.00005 0.01013 -0.00326 0.00685 -0.00936 D23 -0.23796 -0.00056 -0.00713 0.00196 -0.00519 -0.24315 D24 1.89145 -0.00016 -0.01237 0.00219 -0.01023 1.88122 D25 2.92800 -0.00059 -0.01151 0.00715 -0.00436 2.92364 D26 -1.22577 -0.00019 -0.01675 0.00738 -0.00940 -1.23517 D27 -0.00244 -0.00001 0.00166 -0.00157 0.00008 -0.00236 D28 3.14064 -0.00003 0.00085 0.00128 0.00213 -3.14042 D29 3.13665 0.00008 0.00057 -0.00218 -0.00161 3.13503 D30 -0.00346 0.00006 -0.00024 0.00067 0.00043 -0.00303 D31 0.00065 -0.00006 -0.00398 0.00017 -0.00380 -0.00315 D32 -3.13934 0.00001 -0.00618 0.00281 -0.00336 3.14048 D33 3.14076 -0.00004 -0.00317 -0.00268 -0.00585 3.13491 D34 0.00076 0.00003 -0.00537 -0.00004 -0.00540 -0.00464 D35 0.84846 -0.00043 0.02156 -0.00509 0.01638 0.86484 D36 2.96579 -0.00028 0.01570 -0.00442 0.01122 2.97701 D37 -1.31189 -0.00019 0.02348 -0.00357 0.01986 -1.29203 D38 -1.04404 0.00018 -0.02099 0.00458 -0.01639 -1.06043 D39 0.89954 0.00007 -0.02056 0.00562 -0.01493 0.88461 D40 0.75609 0.00012 0.00723 -0.00241 0.00480 0.76088 D41 -1.23541 0.00006 0.01450 -0.00248 0.01202 -1.22339 D42 -1.36779 -0.00024 0.00865 -0.00349 0.00515 -1.36263 D43 2.92390 -0.00029 0.01592 -0.00357 0.01238 2.93628 D44 2.90957 0.00032 0.00719 0.00001 0.00720 2.91677 D45 0.91807 0.00027 0.01446 -0.00006 0.01443 0.93250 Item Value Threshold Converged? Maximum Force 0.005085 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.050704 0.001800 NO RMS Displacement 0.009292 0.001200 NO Predicted change in Energy=-8.140286D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266857 -1.486396 0.005364 2 6 0 -0.862222 -1.597290 0.025020 3 6 0 -0.084051 -0.428259 0.079546 4 6 0 -0.718292 0.826989 0.097518 5 6 0 -2.107950 0.925172 0.074504 6 6 0 -2.885269 -0.238527 0.030092 7 1 0 -2.876492 -2.387913 -0.031713 8 1 0 -0.115752 1.734436 0.125863 9 1 0 -2.588137 1.901649 0.087620 10 1 0 -3.971659 -0.167009 0.013014 11 8 0 2.010658 -1.699530 0.352208 12 6 0 -0.276557 -2.967042 0.006831 13 1 0 -0.323641 -3.408194 1.022355 14 1 0 -0.864638 -3.634119 -0.655893 15 6 0 1.419623 -0.423595 0.088813 16 1 0 1.824988 0.201864 0.914890 17 1 0 1.821333 -0.063450 -0.882822 18 8 0 1.496261 -2.701779 -1.960468 19 16 0 1.473077 -3.015140 -0.528925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409142 0.000000 3 C 2.426891 1.405403 0.000000 4 C 2.785372 2.429630 1.406497 0.000000 5 C 2.417786 2.813735 2.434743 1.393312 0.000000 6 C 1.392918 2.437003 2.808073 2.415711 1.400141 7 H 1.088927 2.164622 3.413261 3.874290 3.402715 8 H 3.874988 3.415814 2.163423 1.089641 2.150907 9 H 3.404238 3.901958 3.420378 2.156690 1.088237 10 H 2.155735 3.422637 3.896945 3.402877 2.161030 11 O 4.296844 2.893259 2.465417 3.727645 4.891740 12 C 2.480647 1.489817 2.547109 3.820736 4.302082 13 H 2.916105 2.136380 3.134693 4.352913 4.781239 14 H 2.648810 2.147631 3.380492 4.526647 4.781887 15 C 3.837531 2.566798 1.503710 2.476836 3.776658 16 H 4.518922 3.354091 2.176990 2.743566 4.086249 17 H 4.418931 3.221539 2.165578 2.864201 4.163306 18 O 4.416187 3.274829 3.439176 4.646693 5.503292 19 S 4.075491 2.787611 3.080070 4.467268 5.358539 6 7 8 9 10 6 C 0.000000 7 H 2.150292 0.000000 8 H 3.401762 4.963898 0.000000 9 H 2.161470 4.300899 2.478328 0.000000 10 H 1.088875 2.476652 4.300726 2.489788 0.000000 11 O 5.119414 4.950304 4.045365 5.847001 6.184804 12 C 3.775012 2.663933 4.705733 5.390184 4.636163 13 H 4.194439 2.944331 5.224324 5.847743 4.983181 14 H 4.010433 2.447486 5.476619 5.845339 4.703390 15 C 4.309269 4.725429 2.648744 4.633455 5.397917 16 H 4.812831 5.450406 2.595730 4.800971 5.877973 17 H 4.797518 5.310093 2.828805 4.924104 5.862765 18 O 5.406269 4.789529 5.160558 6.486025 6.341754 19 S 5.197813 4.422600 5.050900 6.406903 6.168525 11 12 13 14 15 11 O 0.000000 12 C 2.637655 0.000000 13 H 2.969441 1.108207 0.000000 14 H 3.609187 1.109069 1.777705 0.000000 15 C 1.430633 3.058247 3.580266 4.009976 0.000000 16 H 1.991578 3.909351 4.202460 4.941277 1.112620 17 H 2.058617 3.690999 4.406578 4.473882 1.111373 18 O 2.572465 2.661487 3.564871 2.853948 3.065216 19 S 1.672190 1.830456 2.406067 2.421604 2.664688 16 17 18 19 16 H 0.000000 17 H 1.817189 0.000000 18 O 4.099620 2.868409 0.000000 19 S 3.543664 2.993159 1.465622 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.728482 -1.442485 -0.126389 2 6 0 0.563755 -0.656359 -0.231739 3 6 0 0.664555 0.738505 -0.092627 4 6 0 1.918711 1.321176 0.163928 5 6 0 3.063535 0.534046 0.269399 6 6 0 2.966852 -0.854887 0.121380 7 1 0 1.659002 -2.523437 -0.238101 8 1 0 1.995950 2.401236 0.285677 9 1 0 4.028679 0.995378 0.469217 10 1 0 3.858835 -1.474186 0.201915 11 8 0 -1.698712 1.084078 -0.704043 12 6 0 -0.721144 -1.357895 -0.508207 13 1 0 -0.790402 -1.601592 -1.587066 14 1 0 -0.764550 -2.322275 0.037798 15 6 0 -0.510015 1.674227 -0.169781 16 1 0 -0.322817 2.513721 -0.875564 17 1 0 -0.760572 2.080187 0.833996 18 8 0 -2.259357 -0.301565 1.389577 19 16 0 -2.205497 -0.379194 -0.072996 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1622511 0.7337671 0.6130330 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 343.0462711906 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002708 -0.000381 -0.000551 Ang= 0.32 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) = -0.778946663320E-01 A.U. after 16 cycles NFock= 15 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 -0.000014595 -0.000058002 0.000032154 2 6 0.000348367 0.000804409 0.000056711 3 6 -0.000895019 -0.000362944 -0.000224291 4 6 -0.000109410 -0.000126632 -0.000061532 5 6 -0.000096716 0.000009999 -0.000130240 6 6 -0.000101497 0.000204117 0.000093055 7 1 -0.000044521 0.000043092 -0.000104950 8 1 -0.000019910 0.000138919 0.000157970 9 1 0.000049168 0.000037137 0.000080202 10 1 0.000012752 -0.000037966 -0.000047922 11 8 0.001491744 0.004907119 0.002806153 12 6 0.001900849 0.000086270 -0.001155852 13 1 -0.000045193 -0.000276602 0.000037720 14 1 0.000441040 -0.000079460 0.000487522 15 6 0.001047091 -0.001169383 0.000571421 16 1 -0.000000685 -0.000822028 -0.000727802 17 1 -0.000237179 0.000519814 -0.000030366 18 8 -0.000058127 -0.000298959 0.000846228 19 16 -0.003668159 -0.003518901 -0.002686181 ------------------------------------------------------------------- Cartesian Forces: Max 0.004907119 RMS 0.001183158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004502804 RMS 0.000572946 Search for a local minimum. Step number 17 out of a maximum of 110 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 13 14 15 16 17 DE= -1.06D-04 DEPred=-8.14D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 2.6426D+00 1.9479D-01 Trust test= 1.30D+00 RLast= 6.49D-02 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00335 0.01003 0.01347 0.01648 0.02138 Eigenvalues --- 0.02154 0.02155 0.02156 0.02160 0.02166 Eigenvalues --- 0.02475 0.04543 0.05437 0.06678 0.07084 Eigenvalues --- 0.08897 0.10606 0.11460 0.12358 0.13031 Eigenvalues --- 0.14721 0.15990 0.16003 0.16019 0.16060 Eigenvalues --- 0.18516 0.21735 0.22002 0.22633 0.23918 Eigenvalues --- 0.24069 0.29829 0.33449 0.33706 0.33712 Eigenvalues --- 0.33727 0.33747 0.35063 0.36825 0.37378 Eigenvalues --- 0.38070 0.39383 0.41491 0.44176 0.44319 Eigenvalues --- 0.46265 0.47537 0.49527 0.52527 0.58102 Eigenvalues --- 0.86182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-4.54211213D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69982 -1.07513 0.37531 Iteration 1 RMS(Cart)= 0.00324963 RMS(Int)= 0.00001630 Iteration 2 RMS(Cart)= 0.00000857 RMS(Int)= 0.00001478 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66289 0.00023 0.00010 0.00014 0.00024 2.66313 R2 2.63223 0.00015 0.00048 -0.00014 0.00034 2.63257 R3 2.05777 -0.00001 0.00011 -0.00008 0.00004 2.05781 R4 2.65583 -0.00045 -0.00023 -0.00114 -0.00136 2.65446 R5 2.81535 0.00062 0.00059 -0.00033 0.00025 2.81560 R6 2.65789 0.00017 0.00000 0.00012 0.00012 2.65802 R7 2.84160 0.00063 0.00145 -0.00006 0.00140 2.84300 R8 2.63298 -0.00002 0.00030 -0.00017 0.00012 2.63310 R9 2.05912 0.00011 0.00022 0.00019 0.00041 2.05953 R10 2.64588 -0.00011 0.00017 -0.00039 -0.00023 2.64566 R11 2.05647 0.00001 0.00011 -0.00008 0.00002 2.05649 R12 2.05768 -0.00001 0.00012 -0.00016 -0.00004 2.05764 R13 2.70350 -0.00122 0.00273 -0.00247 0.00027 2.70378 R14 3.15998 0.00450 0.00404 0.00450 0.00854 3.16852 R15 2.09421 0.00015 0.00095 0.00054 0.00149 2.09570 R16 2.09584 -0.00048 0.00048 -0.00086 -0.00038 2.09546 R17 3.45906 -0.00208 -0.00804 -0.00205 -0.01010 3.44896 R18 2.10255 -0.00100 -0.00173 -0.00239 -0.00412 2.09843 R19 2.10019 0.00011 -0.00017 0.00009 -0.00008 2.10011 R20 2.76962 -0.00089 0.00097 -0.00186 -0.00089 2.76873 A1 2.10924 0.00011 0.00003 0.00013 0.00016 2.10941 A2 2.08677 0.00001 0.00028 0.00017 0.00045 2.08722 A3 2.08717 -0.00012 -0.00031 -0.00029 -0.00061 2.08656 A4 2.07946 -0.00010 0.00006 -0.00021 -0.00015 2.07931 A5 2.05335 -0.00006 0.00057 0.00069 0.00124 2.05458 A6 2.15027 0.00016 -0.00055 -0.00060 -0.00115 2.14912 A7 2.08653 0.00004 -0.00002 0.00028 0.00026 2.08679 A8 2.16097 -0.00007 -0.00012 -0.00047 -0.00056 2.16041 A9 2.03541 0.00003 0.00009 0.00028 0.00034 2.03575 A10 2.10881 0.00012 0.00016 -0.00002 0.00015 2.10896 A11 2.08773 0.00004 0.00010 0.00037 0.00046 2.08819 A12 2.08664 -0.00015 -0.00027 -0.00034 -0.00061 2.08603 A13 2.08941 -0.00009 -0.00014 -0.00014 -0.00028 2.08912 A14 2.09801 -0.00002 -0.00017 -0.00007 -0.00024 2.09777 A15 2.09577 0.00011 0.00030 0.00023 0.00053 2.09629 A16 2.09285 -0.00007 -0.00013 0.00000 -0.00013 2.09273 A17 2.09615 0.00000 -0.00006 -0.00011 -0.00017 2.09598 A18 2.09418 0.00007 0.00018 0.00012 0.00030 2.09448 A19 2.06219 -0.00056 -0.00299 -0.00123 -0.00416 2.05803 A20 1.91570 -0.00010 -0.00051 0.00018 -0.00034 1.91536 A21 1.93034 0.00028 -0.00046 0.00161 0.00114 1.93148 A22 1.98612 0.00040 0.00190 0.00109 0.00302 1.98914 A23 1.86044 -0.00016 -0.00222 -0.00226 -0.00447 1.85597 A24 1.87377 0.00002 -0.00028 -0.00054 -0.00082 1.87295 A25 1.89245 -0.00049 0.00132 -0.00038 0.00092 1.89337 A26 1.99488 0.00024 -0.00112 0.00118 0.00012 1.99500 A27 1.93592 -0.00055 -0.00072 -0.00175 -0.00246 1.93346 A28 1.78662 -0.00057 -0.00369 -0.00151 -0.00522 1.78140 A29 1.87617 0.00063 0.00009 0.00273 0.00280 1.87897 A30 1.91267 -0.00018 0.00384 0.00010 0.00396 1.91663 A31 1.70357 -0.00014 0.00032 -0.00052 -0.00013 1.70344 A32 1.91918 0.00008 -0.00216 0.00111 -0.00107 1.91811 A33 1.87066 -0.00012 0.00117 0.00032 0.00149 1.87215 A34 3.78150 -0.00033 -0.00480 -0.00033 -0.00510 3.77640 A35 4.17102 -0.00029 0.00106 0.00110 0.00217 4.17319 D1 0.00764 0.00002 0.00025 -0.00057 -0.00033 0.00731 D2 3.13367 0.00002 0.00480 -0.00872 -0.00392 3.12975 D3 -3.13618 -0.00005 -0.00092 0.00118 0.00026 -3.13592 D4 -0.01015 -0.00005 0.00363 -0.00696 -0.00333 -0.01348 D5 0.00047 -0.00001 0.00114 -0.00154 -0.00040 0.00007 D6 3.14002 -0.00003 -0.00013 0.00116 0.00103 3.14105 D7 -3.13890 0.00006 0.00231 -0.00329 -0.00099 -3.13989 D8 0.00065 0.00004 0.00104 -0.00060 0.00044 0.00109 D9 -0.01298 -0.00002 -0.00182 0.00309 0.00127 -0.01171 D10 -3.12867 -0.00010 0.00073 -0.00113 -0.00041 -3.12908 D11 -3.13810 -0.00002 -0.00666 0.01170 0.00505 -3.13305 D12 0.02939 -0.00010 -0.00410 0.00748 0.00337 0.03276 D13 -1.38361 -0.00008 -0.00080 0.00361 0.00281 -1.38080 D14 0.66434 -0.00017 -0.00410 0.00191 -0.00219 0.66215 D15 2.79949 -0.00030 -0.00135 0.00344 0.00208 2.80157 D16 1.74174 -0.00008 0.00396 -0.00489 -0.00093 1.74081 D17 -2.49349 -0.00017 0.00066 -0.00658 -0.00593 -2.49942 D18 -0.35834 -0.00031 0.00341 -0.00506 -0.00166 -0.36000 D19 0.01050 0.00000 0.00205 -0.00356 -0.00151 0.00899 D20 -3.12689 -0.00010 0.00276 -0.00581 -0.00305 -3.12994 D21 3.12803 0.00008 -0.00032 0.00035 0.00003 3.12806 D22 -0.00936 -0.00002 0.00039 -0.00189 -0.00150 -0.01086 D23 -0.24315 -0.00046 -0.00053 -0.00668 -0.00721 -0.25036 D24 1.88122 0.00013 -0.00178 -0.00356 -0.00532 1.87590 D25 2.92364 -0.00053 0.00196 -0.01079 -0.00884 2.91480 D26 -1.23517 0.00005 0.00071 -0.00767 -0.00695 -1.24213 D27 -0.00236 0.00001 -0.00066 0.00146 0.00079 -0.00157 D28 -3.14042 -0.00005 0.00112 -0.00199 -0.00087 -3.14128 D29 3.13503 0.00011 -0.00138 0.00370 0.00233 3.13736 D30 -0.00303 0.00005 0.00041 0.00026 0.00067 -0.00236 D31 -0.00315 0.00000 -0.00093 0.00110 0.00017 -0.00298 D32 3.14048 0.00002 0.00033 -0.00159 -0.00126 3.13922 D33 3.13491 0.00006 -0.00271 0.00454 0.00183 3.13674 D34 -0.00464 0.00008 -0.00145 0.00185 0.00040 -0.00424 D35 0.86484 -0.00030 0.00209 0.00174 0.00385 0.86869 D36 2.97701 -0.00001 0.00102 0.00064 0.00168 2.97869 D37 -1.29203 -0.00023 0.00369 0.00114 0.00484 -1.28719 D38 -1.06043 0.00023 -0.00234 0.00121 -0.00114 -1.06157 D39 0.88461 0.00005 -0.00150 0.00165 0.00014 0.88474 D40 0.76088 -0.00011 0.00021 0.00090 0.00112 0.76201 D41 -1.22339 -0.00011 0.00211 -0.00018 0.00192 -1.22147 D42 -1.36263 -0.00026 -0.00016 0.00037 0.00021 -1.36242 D43 2.93628 -0.00026 0.00174 -0.00072 0.00101 2.93729 D44 2.91677 0.00016 0.00191 0.00347 0.00539 2.92216 D45 0.93250 0.00016 0.00380 0.00238 0.00618 0.93868 Item Value Threshold Converged? Maximum Force 0.004503 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.010219 0.001800 NO RMS Displacement 0.003248 0.001200 NO Predicted change in Energy=-3.642364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266770 -1.485708 0.002238 2 6 0 -0.861978 -1.596358 0.021119 3 6 0 -0.084591 -0.427738 0.077035 4 6 0 -0.719008 0.827437 0.098726 5 6 0 -2.108731 0.925735 0.076195 6 6 0 -2.885714 -0.237955 0.029496 7 1 0 -2.876658 -2.387043 -0.035677 8 1 0 -0.116894 1.735294 0.131068 9 1 0 -2.588671 1.902290 0.093028 10 1 0 -3.972145 -0.167021 0.013951 11 8 0 2.010749 -1.698004 0.357054 12 6 0 -0.274371 -2.965453 0.005399 13 1 0 -0.322976 -3.405655 1.022123 14 1 0 -0.862408 -3.636151 -0.653364 15 6 0 1.419827 -0.423429 0.086139 16 1 0 1.825654 0.200476 0.910230 17 1 0 1.818973 -0.067013 -0.887876 18 8 0 1.499221 -2.704655 -1.957109 19 16 0 1.470914 -3.017180 -0.525959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409269 0.000000 3 C 2.426273 1.404681 0.000000 4 C 2.784873 2.429247 1.406563 0.000000 5 C 2.417748 2.813961 2.434960 1.393378 0.000000 6 C 1.393098 2.437382 2.807947 2.415464 1.400020 7 H 1.088947 2.165027 3.412802 3.873809 3.402458 8 H 3.874715 3.415719 2.163947 1.089858 2.150770 9 H 3.404467 3.902201 3.420482 2.156613 1.088249 10 H 2.155778 3.422892 3.896797 3.402798 2.161088 11 O 4.297456 2.894088 2.466260 3.727755 4.892137 12 C 2.481795 1.489950 2.545809 3.820003 4.302468 13 H 2.916281 2.136842 3.133371 4.350698 4.779607 14 H 2.650745 2.148414 3.381182 4.528776 4.785016 15 C 3.837508 2.566442 1.504451 2.477789 3.777706 16 H 4.518362 3.352983 2.176672 2.743524 4.086686 17 H 4.415687 3.217556 2.164424 2.866142 4.164353 18 O 4.416735 3.273678 3.439557 4.650018 5.507393 19 S 4.073657 2.785753 3.080326 4.468453 5.359387 6 7 8 9 10 6 C 0.000000 7 H 2.150095 0.000000 8 H 3.401527 4.963644 0.000000 9 H 2.161694 4.300916 2.477703 0.000000 10 H 1.088856 2.476096 4.300637 2.490442 0.000000 11 O 5.119998 4.951339 4.045426 5.846921 6.185196 12 C 3.776101 2.666110 4.705062 5.390601 4.637330 13 H 4.193716 2.945811 5.221667 5.845586 4.982128 14 H 4.013452 2.449288 5.479374 5.849052 4.706446 15 C 4.309906 4.725505 2.650210 4.634336 5.398548 16 H 4.812993 5.449929 2.595429 4.801068 5.878167 17 H 4.796339 5.306386 2.834455 4.926220 5.861769 18 O 5.409146 4.789685 5.165797 6.491368 6.345117 19 S 5.197387 4.420275 5.053596 6.408164 6.167804 11 12 13 14 15 11 O 0.000000 12 C 2.636638 0.000000 13 H 2.967265 1.108994 0.000000 14 H 3.610039 1.108869 1.775210 0.000000 15 C 1.430778 3.055930 3.578701 4.009618 0.000000 16 H 1.986074 3.905372 4.199204 4.938644 1.110441 17 H 2.060767 3.685239 4.402565 4.470296 1.111330 18 O 2.574948 2.658021 3.561969 2.853896 3.063521 19 S 1.676711 1.825113 2.401149 2.417384 2.665487 16 17 18 19 16 H 0.000000 17 H 1.817905 0.000000 18 O 4.094872 2.864029 0.000000 19 S 3.541439 2.992594 1.465149 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.727533 -1.442850 -0.124864 2 6 0 0.563000 -0.655928 -0.228083 3 6 0 0.665094 0.738149 -0.089323 4 6 0 1.920339 1.320356 0.163291 5 6 0 3.065068 0.532739 0.266994 6 6 0 2.967058 -0.856106 0.120150 7 1 0 1.657678 -2.523802 -0.236530 8 1 0 1.999340 2.400841 0.282041 9 1 0 4.030973 0.994160 0.462964 10 1 0 3.858731 -1.476153 0.198039 11 8 0 -1.697128 1.087369 -0.706079 12 6 0 -0.723123 -1.354644 -0.506716 13 1 0 -0.791189 -1.597502 -1.586649 14 1 0 -0.768226 -2.321718 0.033954 15 6 0 -0.509924 1.674624 -0.164966 16 1 0 -0.324380 2.513430 -0.868568 17 1 0 -0.760297 2.075116 0.841004 18 8 0 -2.262261 -0.301518 1.387237 19 16 0 -2.204862 -0.380577 -0.074651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1636285 0.7336503 0.6128335 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 343.0511415621 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000310 0.000069 0.000188 Ang= -0.04 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) = -0.779533497493E-01 A.U. after 14 cycles NFock= 13 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 -0.000059816 -0.000067580 -0.000021212 2 6 -0.000068370 0.000426116 0.000214495 3 6 -0.000296852 0.000181042 -0.000047334 4 6 -0.000063356 -0.000007100 -0.000063135 5 6 0.000070210 0.000055780 -0.000045787 6 6 -0.000051995 -0.000047531 0.000106629 7 1 0.000017877 0.000029821 -0.000115324 8 1 -0.000018109 0.000007438 0.000081068 9 1 0.000024289 0.000013179 0.000034278 10 1 0.000012086 -0.000027807 -0.000091261 11 8 0.000698671 0.003798104 0.001510370 12 6 0.000416881 -0.000219833 -0.000336914 13 1 -0.000132701 -0.000065698 0.000075031 14 1 0.000183779 -0.000062863 0.000190550 15 6 0.000545680 -0.001979628 0.000285685 16 1 0.000246048 0.000275069 -0.000165763 17 1 -0.000035268 0.000441418 0.000074042 18 8 0.000031796 -0.000095790 0.000409644 19 16 -0.001520850 -0.002654138 -0.002095066 ------------------------------------------------------------------- Cartesian Forces: Max 0.003798104 RMS 0.000801880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003242580 RMS 0.000373426 Search for a local minimum. Step number 18 out of a maximum of 110 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 13 14 15 16 17 18 DE= -5.87D-05 DEPred=-3.64D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 2.6426D+00 8.5734D-02 Trust test= 1.61D+00 RLast= 2.86D-02 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00324 0.01052 0.01292 0.01628 0.02138 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02178 Eigenvalues --- 0.02502 0.04571 0.05508 0.06388 0.07151 Eigenvalues --- 0.08716 0.10808 0.11395 0.12190 0.13078 Eigenvalues --- 0.14240 0.15986 0.16003 0.16019 0.16054 Eigenvalues --- 0.18700 0.21590 0.21998 0.22526 0.23932 Eigenvalues --- 0.24138 0.26286 0.32752 0.33708 0.33711 Eigenvalues --- 0.33727 0.33750 0.34615 0.36583 0.37299 Eigenvalues --- 0.37908 0.39366 0.41665 0.43836 0.44347 Eigenvalues --- 0.45914 0.47347 0.49498 0.52408 0.58238 Eigenvalues --- 0.70429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-2.24540858D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67120 -0.53272 -0.47167 0.33319 Iteration 1 RMS(Cart)= 0.00573552 RMS(Int)= 0.00002454 Iteration 2 RMS(Cart)= 0.00001877 RMS(Int)= 0.00002025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66313 0.00003 0.00041 -0.00041 0.00000 2.66314 R2 2.63257 -0.00002 0.00034 -0.00015 0.00019 2.63276 R3 2.05781 -0.00003 0.00003 -0.00012 -0.00008 2.05773 R4 2.65446 0.00011 -0.00111 0.00026 -0.00084 2.65362 R5 2.81560 0.00044 0.00049 0.00030 0.00077 2.81637 R6 2.65802 0.00003 0.00021 -0.00024 -0.00002 2.65800 R7 2.84300 0.00039 0.00174 -0.00038 0.00137 2.84437 R8 2.63310 -0.00004 0.00011 -0.00008 0.00003 2.63313 R9 2.05953 0.00000 0.00035 -0.00015 0.00020 2.05973 R10 2.64566 0.00008 0.00009 -0.00010 -0.00002 2.64564 R11 2.05649 0.00000 0.00005 -0.00005 0.00000 2.05650 R12 2.05764 -0.00001 -0.00001 -0.00006 -0.00007 2.05757 R13 2.70378 -0.00120 -0.00047 -0.00191 -0.00237 2.70141 R14 3.16852 0.00324 0.00579 0.00391 0.00971 3.17824 R15 2.09570 0.00010 0.00091 0.00030 0.00121 2.09690 R16 2.09546 -0.00017 -0.00075 0.00007 -0.00068 2.09478 R17 3.44896 -0.00037 -0.00527 -0.00055 -0.00582 3.44314 R18 2.09843 0.00012 -0.00275 0.00092 -0.00183 2.09660 R19 2.10011 0.00006 0.00014 0.00008 0.00022 2.10033 R20 2.76873 -0.00042 -0.00062 -0.00021 -0.00083 2.76790 A1 2.10941 0.00001 0.00013 -0.00022 -0.00008 2.10932 A2 2.08722 0.00000 0.00032 0.00002 0.00034 2.08755 A3 2.08656 0.00000 -0.00046 0.00020 -0.00026 2.08630 A4 2.07931 0.00001 -0.00003 0.00020 0.00018 2.07949 A5 2.05458 -0.00015 0.00060 0.00004 0.00061 2.05520 A6 2.14912 0.00014 -0.00057 -0.00022 -0.00078 2.14835 A7 2.08679 -0.00005 0.00010 -0.00002 0.00007 2.08686 A8 2.16041 0.00007 -0.00014 -0.00071 -0.00081 2.15960 A9 2.03575 -0.00002 0.00002 0.00066 0.00064 2.03639 A10 2.10896 0.00004 0.00023 -0.00019 0.00005 2.10901 A11 2.08819 0.00000 0.00035 0.00003 0.00038 2.08857 A12 2.08603 -0.00004 -0.00058 0.00016 -0.00043 2.08560 A13 2.08912 0.00001 -0.00023 0.00013 -0.00010 2.08902 A14 2.09777 -0.00003 -0.00028 -0.00003 -0.00031 2.09746 A15 2.09629 0.00003 0.00052 -0.00011 0.00041 2.09670 A16 2.09273 -0.00001 -0.00019 0.00012 -0.00007 2.09265 A17 2.09598 -0.00003 -0.00016 -0.00009 -0.00025 2.09573 A18 2.09448 0.00004 0.00036 -0.00003 0.00033 2.09480 A19 2.05803 -0.00016 -0.00031 -0.00350 -0.00372 2.05430 A20 1.91536 -0.00017 0.00001 -0.00109 -0.00109 1.91427 A21 1.93148 0.00023 0.00153 0.00054 0.00207 1.93355 A22 1.98914 0.00005 0.00220 -0.00062 0.00160 1.99074 A23 1.85597 -0.00008 -0.00334 -0.00029 -0.00362 1.85235 A24 1.87295 0.00021 -0.00042 0.00086 0.00044 1.87339 A25 1.89337 -0.00025 -0.00042 0.00063 0.00018 1.89354 A26 1.99500 0.00012 0.00124 -0.00098 0.00032 1.99532 A27 1.93346 -0.00026 -0.00262 -0.00045 -0.00305 1.93041 A28 1.78140 0.00002 -0.00416 0.00213 -0.00207 1.77934 A29 1.87897 0.00036 0.00280 0.00145 0.00423 1.88320 A30 1.91663 -0.00038 0.00099 -0.00228 -0.00128 1.91535 A31 1.70344 -0.00017 0.00114 -0.00224 -0.00099 1.70245 A32 1.91811 -0.00006 0.00073 -0.00168 -0.00099 1.91712 A33 1.87215 0.00005 0.00014 0.00106 0.00119 1.87334 A34 3.77640 0.00014 -0.00293 0.00114 -0.00174 3.77466 A35 4.17319 -0.00026 -0.00009 -0.00117 -0.00125 4.17193 D1 0.00731 -0.00001 -0.00220 -0.00163 -0.00382 0.00349 D2 3.12975 0.00003 -0.00259 -0.00032 -0.00292 3.12683 D3 -3.13592 -0.00008 -0.00274 -0.00270 -0.00544 -3.14135 D4 -0.01348 -0.00005 -0.00314 -0.00139 -0.00453 -0.01801 D5 0.00007 -0.00001 0.00003 -0.00001 0.00002 0.00010 D6 3.14105 -0.00005 0.00008 -0.00140 -0.00132 3.13973 D7 -3.13989 0.00006 0.00057 0.00106 0.00164 -3.13825 D8 0.00109 0.00002 0.00062 -0.00033 0.00029 0.00138 D9 -0.01171 0.00002 0.00319 0.00210 0.00528 -0.00643 D10 -3.12908 0.00002 0.00392 0.00608 0.00998 -3.11910 D11 -3.13305 -0.00001 0.00359 0.00071 0.00431 -3.12874 D12 0.03276 -0.00001 0.00432 0.00469 0.00901 0.04177 D13 -1.38080 -0.00007 -0.00131 -0.00460 -0.00591 -1.38671 D14 0.66215 -0.00013 -0.00446 -0.00529 -0.00977 0.65238 D15 2.80157 -0.00025 -0.00225 -0.00450 -0.00676 2.79481 D16 1.74081 -0.00003 -0.00171 -0.00323 -0.00495 1.73586 D17 -2.49942 -0.00010 -0.00487 -0.00393 -0.00881 -2.50823 D18 -0.36000 -0.00021 -0.00266 -0.00313 -0.00580 -0.36581 D19 0.00899 -0.00002 -0.00208 -0.00097 -0.00305 0.00594 D20 -3.12994 -0.00005 -0.00329 0.00008 -0.00321 -3.13315 D21 3.12806 -0.00001 -0.00276 -0.00469 -0.00744 3.12062 D22 -0.01086 -0.00005 -0.00397 -0.00364 -0.00761 -0.01847 D23 -0.25036 -0.00026 -0.00280 -0.00837 -0.01116 -0.26152 D24 1.87590 0.00010 -0.00021 -0.00751 -0.00770 1.86820 D25 2.91480 -0.00026 -0.00209 -0.00448 -0.00658 2.90822 D26 -1.24213 0.00010 0.00050 -0.00363 -0.00312 -1.24524 D27 -0.00157 -0.00001 -0.00010 -0.00068 -0.00077 -0.00234 D28 -3.14128 -0.00001 -0.00061 0.00075 0.00014 -3.14114 D29 3.13736 0.00003 0.00112 -0.00173 -0.00060 3.13675 D30 -0.00236 0.00003 0.00060 -0.00030 0.00031 -0.00205 D31 -0.00298 0.00002 0.00112 0.00116 0.00229 -0.00070 D32 3.13922 0.00006 0.00108 0.00256 0.00363 -3.14033 D33 3.13674 0.00002 0.00164 -0.00026 0.00137 3.13811 D34 -0.00424 0.00006 0.00159 0.00113 0.00272 -0.00152 D35 0.86869 -0.00014 -0.00347 0.00940 0.00597 0.87466 D36 2.97869 0.00012 -0.00338 0.01057 0.00722 2.98591 D37 -1.28719 -0.00016 -0.00307 0.00955 0.00650 -1.28069 D38 -1.06157 0.00009 0.00507 -0.00703 -0.00198 -1.06355 D39 0.88474 0.00005 0.00596 -0.00734 -0.00138 0.88336 D40 0.76201 -0.00020 -0.00137 0.00357 0.00220 0.76421 D41 -1.22147 -0.00007 -0.00265 0.00598 0.00333 -1.21814 D42 -1.36242 -0.00017 -0.00248 0.00473 0.00225 -1.36017 D43 2.93729 -0.00004 -0.00376 0.00715 0.00338 2.94067 D44 2.92216 -0.00006 0.00183 0.00432 0.00616 2.92831 D45 0.93868 0.00007 0.00056 0.00674 0.00728 0.94597 Item Value Threshold Converged? Maximum Force 0.003243 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.022689 0.001800 NO RMS Displacement 0.005737 0.001200 NO Predicted change in Energy=-2.325251D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266453 -1.485408 -0.002682 2 6 0 -0.861729 -1.595838 0.021851 3 6 0 -0.084781 -0.427581 0.080216 4 6 0 -0.719326 0.827455 0.105180 5 6 0 -2.109013 0.925822 0.079826 6 6 0 -2.885717 -0.237735 0.026020 7 1 0 -2.876229 -2.386440 -0.047684 8 1 0 -0.117639 1.735529 0.142487 9 1 0 -2.588707 1.902455 0.099116 10 1 0 -3.972038 -0.167116 0.004806 11 8 0 2.011794 -1.695814 0.358700 12 6 0 -0.272837 -2.964848 0.008027 13 1 0 -0.320242 -3.402324 1.026679 14 1 0 -0.861885 -3.639865 -0.644787 15 6 0 1.420387 -0.423949 0.082773 16 1 0 1.831788 0.202925 0.900518 17 1 0 1.812331 -0.069916 -0.895162 18 8 0 1.496300 -2.706344 -1.956357 19 16 0 1.468420 -3.019140 -0.525707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409271 0.000000 3 C 2.426017 1.404236 0.000000 4 C 2.784703 2.428903 1.406551 0.000000 5 C 2.417773 2.813867 2.434998 1.393395 0.000000 6 C 1.393198 2.437415 2.807885 2.415398 1.400010 7 H 1.088904 2.165202 3.412575 3.873592 3.402346 8 H 3.874650 3.415586 2.164256 1.089963 2.150610 9 H 3.404677 3.902112 3.420390 2.156444 1.088251 10 H 2.155684 3.422800 3.896702 3.402848 2.161250 11 O 4.298634 2.894925 2.466089 3.726952 4.892013 12 C 2.482611 1.490360 2.545250 3.819731 4.302791 13 H 2.919227 2.136885 3.130547 4.347350 4.777979 14 H 2.650810 2.149989 3.383532 4.532077 4.788099 15 C 3.837549 2.566142 1.505175 2.478888 3.778698 16 H 4.523474 3.355985 2.177997 2.744227 4.089747 17 H 4.408698 3.212467 2.162943 2.866225 4.161615 18 O 4.412010 3.272128 3.440960 4.652597 5.507899 19 S 4.071261 2.784816 3.081518 4.469960 5.359797 6 7 8 9 10 6 C 0.000000 7 H 2.149989 0.000000 8 H 3.401411 4.963529 0.000000 9 H 2.161937 4.301028 2.477080 0.000000 10 H 1.088820 2.475672 4.300628 2.491108 0.000000 11 O 5.120769 4.953270 4.044174 5.846326 6.186145 12 C 3.776852 2.667454 4.704860 5.390936 4.638038 13 H 4.194950 2.952854 5.217315 5.843542 4.984617 14 H 4.015017 2.446465 5.483481 5.852574 4.706910 15 C 4.310502 4.725389 2.651874 4.635219 5.399100 16 H 4.818068 5.456127 2.593020 4.803272 5.884184 17 H 4.790448 5.297840 2.839213 4.924223 5.854768 18 O 5.406100 4.781671 5.171090 6.492555 6.340075 19 S 5.196068 4.416423 5.056574 6.408805 6.165555 11 12 13 14 15 11 O 0.000000 12 C 2.636846 0.000000 13 H 2.965933 1.109632 0.000000 14 H 3.611697 1.108509 1.773020 0.000000 15 C 1.429523 3.054302 3.576515 4.010015 0.000000 16 H 1.982720 3.906504 4.200591 4.940737 1.109473 17 H 2.062886 3.680259 4.398441 4.467512 1.111448 18 O 2.578059 2.656214 3.561279 2.855296 3.061558 19 S 1.681851 1.822031 2.399176 2.414499 2.666002 16 17 18 19 16 H 0.000000 17 H 1.816395 0.000000 18 O 4.091226 2.859504 0.000000 19 S 3.542295 2.992105 1.464710 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.725395 -1.443573 -0.122538 2 6 0 0.562441 -0.654818 -0.229546 3 6 0 0.666000 0.738677 -0.090533 4 6 0 1.922198 1.319779 0.159812 5 6 0 3.065986 0.530907 0.264592 6 6 0 2.965775 -0.858216 0.122029 7 1 0 1.653788 -2.524861 -0.229306 8 1 0 2.003181 2.400517 0.275856 9 1 0 4.032465 0.991824 0.458922 10 1 0 3.855883 -1.479914 0.204068 11 8 0 -1.696057 1.092830 -0.704420 12 6 0 -0.724849 -1.351019 -0.511254 13 1 0 -0.792230 -1.588623 -1.593053 14 1 0 -0.771406 -2.322325 0.020901 15 6 0 -0.510415 1.675190 -0.157935 16 1 0 -0.327974 2.520185 -0.853369 17 1 0 -0.756781 2.067075 0.852534 18 8 0 -2.261196 -0.305334 1.386547 19 16 0 -2.204631 -0.381588 -0.075083 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1626221 0.7338726 0.6128278 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 343.0492563881 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000871 -0.000069 0.000212 Ang= -0.10 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) = -0.779868652725E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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 -0.000069203 -0.000046394 -0.000014919 2 6 -0.000226506 -0.000056755 -0.000010404 3 6 0.000192239 0.000489679 -0.000074949 4 6 0.000002601 0.000056326 0.000003715 5 6 0.000092900 0.000039802 -0.000034230 6 6 -0.000005572 -0.000124254 0.000023652 7 1 0.000032998 0.000002530 -0.000018377 8 1 -0.000003291 -0.000067900 0.000037208 9 1 -0.000009921 -0.000008280 0.000039065 10 1 0.000003736 -0.000002653 -0.000029733 11 8 0.000247475 0.002083923 0.000387366 12 6 -0.000396809 -0.000251191 0.000341605 13 1 -0.000092814 0.000091228 0.000048929 14 1 -0.000064316 -0.000019095 -0.000066889 15 6 -0.000010302 -0.001668096 0.000196514 16 1 0.000226413 0.000763620 0.000207944 17 1 0.000111815 0.000206710 0.000063348 18 8 0.000111374 0.000061586 0.000120125 19 16 -0.000142816 -0.001550786 -0.001219967 ------------------------------------------------------------------- Cartesian Forces: Max 0.002083923 RMS 0.000474005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001731578 RMS 0.000229699 Search for a local minimum. Step number 19 out of a maximum of 110 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 14 15 16 17 18 19 DE= -3.35D-05 DEPred=-2.33D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-02 DXNew= 2.6426D+00 1.1608D-01 Trust test= 1.44D+00 RLast= 3.87D-02 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00334 0.00980 0.01266 0.01600 0.02109 Eigenvalues --- 0.02154 0.02155 0.02155 0.02157 0.02183 Eigenvalues --- 0.02516 0.04534 0.05519 0.06076 0.06933 Eigenvalues --- 0.08743 0.10458 0.11814 0.12345 0.13318 Eigenvalues --- 0.13969 0.16002 0.16011 0.16028 0.16058 Eigenvalues --- 0.18903 0.21877 0.21998 0.22536 0.23919 Eigenvalues --- 0.24051 0.24860 0.32848 0.33707 0.33714 Eigenvalues --- 0.33729 0.33751 0.34777 0.36753 0.37800 Eigenvalues --- 0.38113 0.39289 0.41842 0.43314 0.44365 Eigenvalues --- 0.45592 0.47202 0.49484 0.52038 0.58213 Eigenvalues --- 0.60754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.47813967D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78632 -0.92353 -0.17571 0.50522 -0.19230 Iteration 1 RMS(Cart)= 0.00415135 RMS(Int)= 0.00001301 Iteration 2 RMS(Cart)= 0.00000864 RMS(Int)= 0.00001119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66314 -0.00005 -0.00009 0.00008 -0.00002 2.66312 R2 2.63276 -0.00007 -0.00012 0.00022 0.00010 2.63287 R3 2.05773 -0.00002 -0.00012 0.00006 -0.00006 2.05767 R4 2.65362 0.00042 -0.00036 0.00058 0.00021 2.65383 R5 2.81637 0.00014 0.00029 -0.00005 0.00025 2.81662 R6 2.65800 -0.00006 -0.00005 -0.00007 -0.00012 2.65787 R7 2.84437 0.00007 0.00019 0.00030 0.00048 2.84484 R8 2.63313 -0.00001 -0.00012 0.00020 0.00008 2.63321 R9 2.05973 -0.00006 0.00000 -0.00010 -0.00010 2.05963 R10 2.64564 0.00011 -0.00008 0.00021 0.00013 2.64577 R11 2.05650 0.00000 -0.00005 0.00006 0.00001 2.05651 R12 2.05757 0.00000 -0.00010 0.00010 0.00000 2.05757 R13 2.70141 -0.00071 -0.00301 -0.00003 -0.00305 2.69836 R14 3.17824 0.00173 0.00473 0.00216 0.00689 3.18512 R15 2.09690 0.00001 0.00035 0.00003 0.00038 2.09728 R16 2.09478 0.00009 -0.00064 0.00063 -0.00002 2.09476 R17 3.44314 0.00055 0.00011 -0.00093 -0.00081 3.44233 R18 2.09660 0.00067 -0.00013 0.00134 0.00121 2.09781 R19 2.10033 0.00005 0.00024 0.00022 0.00047 2.10080 R20 2.76790 -0.00010 -0.00094 0.00040 -0.00054 2.76736 A1 2.10932 -0.00004 -0.00010 -0.00009 -0.00020 2.10912 A2 2.08755 -0.00001 0.00008 -0.00001 0.00007 2.08762 A3 2.08630 0.00005 0.00002 0.00011 0.00013 2.08644 A4 2.07949 0.00004 0.00013 0.00012 0.00024 2.07973 A5 2.05520 -0.00015 0.00009 -0.00033 -0.00022 2.05498 A6 2.14835 0.00011 -0.00023 0.00020 -0.00005 2.14830 A7 2.08686 -0.00008 0.00004 -0.00012 -0.00009 2.08678 A8 2.15960 0.00010 -0.00053 0.00009 -0.00047 2.15913 A9 2.03639 -0.00002 0.00044 0.00008 0.00055 2.03693 A10 2.10901 -0.00001 -0.00006 0.00003 -0.00005 2.10896 A11 2.08857 -0.00003 0.00019 -0.00024 -0.00005 2.08852 A12 2.08560 0.00004 -0.00012 0.00021 0.00010 2.08570 A13 2.08902 0.00006 0.00002 0.00009 0.00011 2.08912 A14 2.09746 -0.00002 -0.00013 0.00008 -0.00005 2.09741 A15 2.09670 -0.00004 0.00011 -0.00016 -0.00006 2.09665 A16 2.09265 0.00003 0.00002 -0.00002 0.00000 2.09266 A17 2.09573 -0.00002 -0.00015 0.00011 -0.00004 2.09569 A18 2.09480 -0.00001 0.00012 -0.00009 0.00004 2.09484 A19 2.05430 0.00007 -0.00131 0.00104 -0.00031 2.05400 A20 1.91427 -0.00012 -0.00061 -0.00035 -0.00096 1.91331 A21 1.93355 0.00006 0.00160 -0.00115 0.00047 1.93402 A22 1.99074 -0.00011 0.00001 0.00047 0.00046 1.99119 A23 1.85235 0.00001 -0.00125 0.00018 -0.00108 1.85127 A24 1.87339 0.00020 0.00056 0.00049 0.00106 1.87445 A25 1.89354 -0.00001 -0.00045 0.00040 -0.00004 1.89350 A26 1.99532 0.00003 0.00061 0.00084 0.00141 1.99673 A27 1.93041 -0.00001 -0.00166 0.00038 -0.00129 1.92912 A28 1.77934 0.00035 0.00073 0.00160 0.00235 1.78169 A29 1.88320 0.00007 0.00282 -0.00117 0.00166 1.88486 A30 1.91535 -0.00033 -0.00303 -0.00096 -0.00401 1.91134 A31 1.70245 -0.00017 -0.00101 0.00066 -0.00039 1.70206 A32 1.91712 -0.00015 0.00016 -0.00124 -0.00107 1.91605 A33 1.87334 0.00017 0.00031 0.00082 0.00113 1.87447 A34 3.77466 0.00038 0.00134 0.00244 0.00376 3.77842 A35 4.17193 -0.00012 -0.00159 -0.00061 -0.00221 4.16973 D1 0.00349 0.00000 -0.00288 0.00028 -0.00260 0.00089 D2 3.12683 -0.00002 -0.00381 -0.00039 -0.00420 3.12263 D3 -3.14135 -0.00001 -0.00364 0.00116 -0.00248 3.13935 D4 -0.01801 -0.00003 -0.00458 0.00049 -0.00409 -0.02210 D5 0.00010 -0.00001 -0.00044 -0.00018 -0.00063 -0.00053 D6 3.13973 -0.00001 -0.00107 0.00077 -0.00030 3.13943 D7 -3.13825 0.00000 0.00032 -0.00106 -0.00074 -3.13899 D8 0.00138 0.00000 -0.00031 -0.00011 -0.00042 0.00097 D9 -0.00643 0.00002 0.00454 -0.00021 0.00432 -0.00211 D10 -3.11910 -0.00002 0.00719 -0.00247 0.00473 -3.11438 D11 -3.12874 0.00004 0.00553 0.00050 0.00602 -3.12272 D12 0.04177 0.00000 0.00818 -0.00175 0.00642 0.04819 D13 -1.38671 -0.00001 -0.00439 0.00162 -0.00277 -1.38948 D14 0.65238 -0.00004 -0.00534 0.00095 -0.00439 0.64800 D15 2.79481 -0.00010 -0.00468 0.00094 -0.00374 2.79107 D16 1.73586 -0.00003 -0.00536 0.00092 -0.00444 1.73142 D17 -2.50823 -0.00006 -0.00632 0.00025 -0.00606 -2.51429 D18 -0.36581 -0.00012 -0.00565 0.00024 -0.00541 -0.37122 D19 0.00594 -0.00002 -0.00297 0.00005 -0.00292 0.00302 D20 -3.13315 -0.00004 -0.00318 -0.00074 -0.00391 -3.13706 D21 3.12062 0.00002 -0.00545 0.00214 -0.00331 3.11731 D22 -0.01847 0.00000 -0.00566 0.00136 -0.00430 -0.02277 D23 -0.26152 -0.00005 -0.00776 0.00351 -0.00425 -0.26577 D24 1.86820 0.00005 -0.00488 0.00287 -0.00203 1.86618 D25 2.90822 -0.00009 -0.00517 0.00132 -0.00385 2.90437 D26 -1.24524 0.00002 -0.00229 0.00068 -0.00162 -1.24687 D27 -0.00234 0.00000 -0.00037 0.00006 -0.00032 -0.00265 D28 -3.14114 -0.00002 -0.00025 -0.00084 -0.00109 3.14095 D29 3.13675 0.00002 -0.00016 0.00084 0.00068 3.13743 D30 -0.00205 0.00001 -0.00004 -0.00006 -0.00010 -0.00215 D31 -0.00070 0.00001 0.00208 0.00001 0.00209 0.00139 D32 -3.14033 0.00001 0.00270 -0.00094 0.00176 -3.13856 D33 3.13811 0.00003 0.00195 0.00091 0.00286 3.14097 D34 -0.00152 0.00003 0.00258 -0.00004 0.00254 0.00102 D35 0.87466 -0.00004 0.00385 -0.00450 -0.00067 0.87399 D36 2.98591 0.00008 0.00544 -0.00389 0.00153 2.98744 D37 -1.28069 -0.00010 0.00346 -0.00469 -0.00123 -1.28192 D38 -1.06355 0.00000 -0.00095 0.00303 0.00210 -1.06145 D39 0.88336 0.00008 -0.00102 0.00387 0.00286 0.88622 D40 0.76421 -0.00016 0.00169 -0.00090 0.00078 0.76499 D41 -1.21814 0.00002 0.00183 -0.00004 0.00179 -1.21635 D42 -1.36017 -0.00007 0.00205 -0.00110 0.00095 -1.35922 D43 2.94067 0.00011 0.00219 -0.00025 0.00195 2.94262 D44 2.92831 -0.00017 0.00345 -0.00176 0.00168 2.92999 D45 0.94597 0.00001 0.00359 -0.00090 0.00268 0.94865 Item Value Threshold Converged? Maximum Force 0.001732 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.016931 0.001800 NO RMS Displacement 0.004152 0.001200 NO Predicted change in Energy=-7.864140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266263 -1.485422 -0.007087 2 6 0 -0.861591 -1.595624 0.020585 3 6 0 -0.084617 -0.427331 0.080532 4 6 0 -0.719332 0.827467 0.109210 5 6 0 -2.109045 0.925682 0.082500 6 6 0 -2.885627 -0.237774 0.023187 7 1 0 -2.875787 -2.386398 -0.055674 8 1 0 -0.117817 1.735375 0.151446 9 1 0 -2.588916 1.902151 0.105723 10 1 0 -3.971887 -0.167135 -0.000771 11 8 0 2.013406 -1.693569 0.357133 12 6 0 -0.272742 -2.964828 0.010356 13 1 0 -0.320192 -3.398615 1.030798 14 1 0 -0.862758 -3.642450 -0.638861 15 6 0 1.420807 -0.424230 0.080481 16 1 0 1.834013 0.207490 0.894447 17 1 0 1.809923 -0.069633 -0.898658 18 8 0 1.495460 -2.711539 -1.956223 19 16 0 1.467389 -3.021748 -0.525307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409260 0.000000 3 C 2.426275 1.404347 0.000000 4 C 2.784955 2.428881 1.406486 0.000000 5 C 2.417885 2.813710 2.434946 1.393436 0.000000 6 C 1.393253 2.437312 2.808002 2.415569 1.400081 7 H 1.088870 2.165208 3.412788 3.873811 3.402479 8 H 3.874853 3.415535 2.164123 1.089909 2.150662 9 H 3.404774 3.901966 3.420327 2.156456 1.088258 10 H 2.155708 3.422716 3.896817 3.403005 2.161334 11 O 4.300180 2.896284 2.466083 3.726251 4.891882 12 C 2.482554 1.490492 2.545429 3.819780 4.302707 13 H 2.919710 2.136450 3.128423 4.343778 4.774811 14 H 2.649855 2.150434 3.385265 4.534351 4.789721 15 C 3.837744 2.566143 1.505427 2.479469 3.779170 16 H 4.526696 3.358740 2.178668 2.742360 4.089348 17 H 4.406206 3.211019 2.162416 2.866656 4.160726 18 O 4.410561 3.272419 3.444216 4.657884 5.511645 19 S 4.070504 2.784954 3.083303 4.472226 5.361204 6 7 8 9 10 6 C 0.000000 7 H 2.150094 0.000000 8 H 3.401549 4.963699 0.000000 9 H 2.161974 4.301163 2.477143 0.000000 10 H 1.088818 2.475799 4.300764 2.491163 0.000000 11 O 5.121658 4.955262 4.042533 5.845834 6.187231 12 C 3.776792 2.667355 4.704872 5.390848 4.637983 13 H 4.193764 2.955685 5.212683 5.839606 4.984123 14 H 4.015236 2.443370 5.486394 5.854624 4.706555 15 C 4.310849 4.725395 2.652601 4.635792 5.399430 16 H 4.819995 5.460146 2.587686 4.801693 5.886445 17 H 4.788138 5.294705 2.841998 4.924074 5.851926 18 O 5.406617 4.777614 5.178801 6.497684 6.339533 19 S 5.196162 4.414453 5.059751 6.410662 6.165199 11 12 13 14 15 11 O 0.000000 12 C 2.638717 0.000000 13 H 2.967606 1.109831 0.000000 14 H 3.614203 1.108501 1.772455 0.000000 15 C 1.427912 3.054123 3.575073 4.011117 0.000000 16 H 1.983662 3.909429 4.202759 4.944254 1.110112 17 H 2.062907 3.680483 4.397990 4.469423 1.111695 18 O 2.579951 2.656714 3.562438 2.857137 3.063580 19 S 1.685495 1.821601 2.399779 2.414073 2.667629 16 17 18 19 16 H 0.000000 17 H 1.814553 0.000000 18 O 4.094101 2.863040 0.000000 19 S 3.546560 2.995280 1.464424 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.723924 -1.444500 -0.120222 2 6 0 0.562193 -0.654231 -0.229170 3 6 0 0.666976 0.739246 -0.089760 4 6 0 1.924149 1.319307 0.157727 5 6 0 3.067099 0.529178 0.262719 6 6 0 2.965021 -0.860232 0.123630 7 1 0 1.650835 -2.525851 -0.224983 8 1 0 2.006692 2.400227 0.270422 9 1 0 4.034552 0.989418 0.453822 10 1 0 3.854228 -1.482970 0.207499 11 8 0 -1.695051 1.098107 -0.700997 12 6 0 -0.725105 -1.348848 -0.515414 13 1 0 -0.790106 -1.581843 -1.598564 14 1 0 -0.772599 -2.323010 0.011393 15 6 0 -0.509707 1.676088 -0.153431 16 1 0 -0.325750 2.526300 -0.843104 17 1 0 -0.753442 2.065265 0.858991 18 8 0 -2.263489 -0.309623 1.384984 19 16 0 -2.205212 -0.381967 -0.076490 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1614649 0.7337340 0.6124477 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 343.0094027840 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000799 0.000072 0.000224 Ang= -0.10 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) = -0.780013664964E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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 -0.000019199 0.000031565 -0.000007115 2 6 -0.000185341 -0.000056554 -0.000021806 3 6 0.000234215 0.000285864 0.000016254 4 6 -0.000009091 0.000020637 0.000015825 5 6 0.000045309 -0.000028795 0.000010238 6 6 0.000051588 -0.000079980 0.000011116 7 1 0.000018766 0.000003867 0.000002644 8 1 0.000000182 -0.000039278 -0.000027028 9 1 -0.000008058 -0.000012824 -0.000007312 10 1 0.000011172 0.000002533 -0.000015096 11 8 0.000065027 0.000647311 0.000019678 12 6 -0.000450116 -0.000222928 0.000338023 13 1 0.000007353 0.000121198 0.000005792 14 1 -0.000077891 0.000002022 -0.000111423 15 6 -0.000229098 -0.000703272 0.000025643 16 1 0.000118288 0.000403256 0.000173197 17 1 0.000086306 0.000042956 0.000014288 18 8 0.000075410 0.000088315 0.000052431 19 16 0.000265178 -0.000505894 -0.000495349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703272 RMS 0.000203808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518550 RMS 0.000102572 Search for a local minimum. Step number 20 out of a maximum of 110 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 14 15 16 17 18 19 20 DE= -1.45D-05 DEPred=-7.86D-06 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 2.6426D+00 7.0970D-02 Trust test= 1.84D+00 RLast= 2.37D-02 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00322 0.00971 0.01315 0.01620 0.02110 Eigenvalues --- 0.02154 0.02155 0.02155 0.02159 0.02191 Eigenvalues --- 0.02530 0.04528 0.05588 0.05749 0.06764 Eigenvalues --- 0.08689 0.10319 0.11704 0.12478 0.13283 Eigenvalues --- 0.13900 0.16002 0.16010 0.16025 0.16065 Eigenvalues --- 0.18741 0.21933 0.22011 0.22792 0.23878 Eigenvalues --- 0.24017 0.25440 0.32399 0.33707 0.33714 Eigenvalues --- 0.33729 0.33754 0.34388 0.36287 0.37549 Eigenvalues --- 0.38935 0.39221 0.39707 0.42000 0.44366 Eigenvalues --- 0.44571 0.46575 0.48565 0.49736 0.52921 Eigenvalues --- 0.58400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.01449219D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51970 -0.45193 -0.38584 0.39876 -0.08070 Iteration 1 RMS(Cart)= 0.00157977 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66312 -0.00008 -0.00011 -0.00010 -0.00021 2.66290 R2 2.63287 -0.00010 0.00001 -0.00017 -0.00016 2.63271 R3 2.05767 -0.00001 -0.00003 -0.00003 -0.00007 2.05760 R4 2.65383 0.00023 0.00048 0.00003 0.00052 2.65435 R5 2.81662 0.00005 0.00014 0.00022 0.00036 2.81698 R6 2.65787 -0.00006 -0.00013 -0.00004 -0.00016 2.65771 R7 2.84484 -0.00009 -0.00002 -0.00035 -0.00037 2.84448 R8 2.63321 -0.00003 0.00004 -0.00005 -0.00001 2.63320 R9 2.05963 -0.00003 -0.00015 0.00001 -0.00014 2.05949 R10 2.64577 0.00001 0.00013 -0.00020 -0.00008 2.64569 R11 2.05651 -0.00001 0.00001 -0.00004 -0.00003 2.05649 R12 2.05757 -0.00001 0.00002 -0.00006 -0.00004 2.05753 R13 2.69836 -0.00024 -0.00132 -0.00029 -0.00161 2.69675 R14 3.18512 0.00051 0.00211 0.00066 0.00277 3.18789 R15 2.09728 -0.00004 -0.00004 -0.00014 -0.00018 2.09710 R16 2.09476 0.00011 0.00022 -0.00004 0.00018 2.09494 R17 3.44233 0.00052 0.00095 0.00055 0.00150 3.44383 R18 2.09781 0.00040 0.00155 -0.00006 0.00149 2.09930 R19 2.10080 0.00003 0.00022 0.00014 0.00037 2.10116 R20 2.76736 -0.00003 0.00009 -0.00033 -0.00024 2.76712 A1 2.10912 -0.00002 -0.00016 0.00001 -0.00015 2.10897 A2 2.08762 0.00000 -0.00004 0.00004 0.00000 2.08762 A3 2.08644 0.00002 0.00021 -0.00005 0.00015 2.08659 A4 2.07973 0.00002 0.00018 -0.00003 0.00015 2.07988 A5 2.05498 -0.00006 -0.00034 0.00015 -0.00019 2.05479 A6 2.14830 0.00004 0.00017 -0.00013 0.00004 2.14833 A7 2.08678 -0.00005 -0.00011 -0.00001 -0.00012 2.08665 A8 2.15913 0.00006 -0.00018 -0.00014 -0.00032 2.15881 A9 2.03693 -0.00001 0.00027 0.00015 0.00042 2.03735 A10 2.10896 -0.00002 -0.00007 -0.00005 -0.00012 2.10885 A11 2.08852 -0.00001 -0.00014 0.00006 -0.00008 2.08844 A12 2.08570 0.00003 0.00020 -0.00001 0.00020 2.08590 A13 2.08912 0.00004 0.00013 0.00003 0.00016 2.08928 A14 2.09741 -0.00001 0.00003 0.00001 0.00004 2.09745 A15 2.09665 -0.00003 -0.00015 -0.00005 -0.00020 2.09645 A16 2.09266 0.00003 0.00004 0.00004 0.00008 2.09274 A17 2.09569 -0.00001 0.00002 -0.00001 0.00000 2.09569 A18 2.09484 -0.00002 -0.00005 -0.00003 -0.00008 2.09476 A19 2.05400 0.00002 0.00005 -0.00121 -0.00116 2.05284 A20 1.91331 -0.00003 -0.00058 0.00011 -0.00047 1.91283 A21 1.93402 -0.00001 -0.00018 0.00007 -0.00011 1.93391 A22 1.99119 -0.00012 -0.00036 -0.00044 -0.00080 1.99039 A23 1.85127 0.00005 0.00034 0.00066 0.00100 1.85228 A24 1.87445 0.00008 0.00078 -0.00043 0.00035 1.87480 A25 1.89350 0.00005 0.00007 0.00010 0.00018 1.89368 A26 1.99673 0.00005 0.00036 -0.00001 0.00034 1.99707 A27 1.92912 0.00005 -0.00004 0.00004 0.00000 1.92912 A28 1.78169 0.00016 0.00230 -0.00017 0.00213 1.78382 A29 1.88486 -0.00005 0.00012 0.00002 0.00014 1.88500 A30 1.91134 -0.00012 -0.00258 -0.00001 -0.00260 1.90875 A31 1.70206 -0.00007 -0.00039 -0.00072 -0.00111 1.70094 A32 1.91605 -0.00011 -0.00085 -0.00031 -0.00115 1.91490 A33 1.87447 0.00011 0.00051 0.00044 0.00095 1.87542 A34 3.77842 0.00020 0.00266 -0.00019 0.00247 3.78089 A35 4.16973 -0.00003 -0.00150 -0.00003 -0.00154 4.16819 D1 0.00089 0.00001 -0.00114 0.00066 -0.00047 0.00042 D2 3.12263 0.00001 -0.00043 -0.00019 -0.00062 3.12201 D3 3.13935 0.00000 -0.00139 0.00072 -0.00068 3.13867 D4 -0.02210 0.00000 -0.00068 -0.00014 -0.00082 -0.02292 D5 -0.00053 0.00000 -0.00008 -0.00008 -0.00016 -0.00069 D6 3.13943 -0.00001 -0.00049 -0.00018 -0.00067 3.13876 D7 -3.13899 0.00001 0.00018 -0.00013 0.00004 -3.13895 D8 0.00097 -0.00001 -0.00024 -0.00023 -0.00047 0.00050 D9 -0.00211 -0.00001 0.00154 -0.00073 0.00081 -0.00130 D10 -3.11438 0.00000 0.00267 -0.00076 0.00192 -3.11246 D11 -3.12272 -0.00001 0.00079 0.00017 0.00096 -3.12176 D12 0.04819 -0.00001 0.00192 0.00015 0.00207 0.05026 D13 -1.38948 -0.00003 -0.00232 -0.00053 -0.00285 -1.39233 D14 0.64800 0.00001 -0.00235 0.00038 -0.00197 0.64602 D15 2.79107 -0.00003 -0.00266 0.00024 -0.00241 2.78865 D16 1.73142 -0.00002 -0.00158 -0.00143 -0.00300 1.72842 D17 -2.51429 0.00001 -0.00161 -0.00051 -0.00212 -2.51641 D18 -0.37122 -0.00002 -0.00191 -0.00065 -0.00257 -0.37378 D19 0.00302 0.00000 -0.00076 0.00024 -0.00052 0.00250 D20 -3.13706 0.00002 -0.00066 0.00062 -0.00004 -3.13711 D21 3.11731 0.00000 -0.00182 0.00025 -0.00157 3.11574 D22 -0.02277 0.00001 -0.00172 0.00063 -0.00109 -0.02386 D23 -0.26577 0.00000 -0.00109 -0.00105 -0.00214 -0.26791 D24 1.86618 0.00001 -0.00071 -0.00100 -0.00171 1.86447 D25 2.90437 0.00001 0.00001 -0.00107 -0.00105 2.90332 D26 -1.24687 0.00001 0.00040 -0.00102 -0.00062 -1.24749 D27 -0.00265 0.00000 -0.00046 0.00035 -0.00012 -0.00277 D28 3.14095 0.00001 -0.00011 0.00014 0.00003 3.14098 D29 3.13743 -0.00001 -0.00056 -0.00003 -0.00059 3.13684 D30 -0.00215 0.00000 -0.00021 -0.00024 -0.00044 -0.00260 D31 0.00139 0.00000 0.00088 -0.00042 0.00046 0.00185 D32 -3.13856 0.00001 0.00129 -0.00033 0.00097 -3.13760 D33 3.14097 -0.00001 0.00053 -0.00022 0.00031 3.14128 D34 0.00102 0.00000 0.00094 -0.00012 0.00082 0.00184 D35 0.87399 0.00002 0.00015 0.00221 0.00236 0.87635 D36 2.98744 0.00005 0.00166 0.00225 0.00390 2.99134 D37 -1.28192 -0.00003 -0.00014 0.00216 0.00202 -1.27990 D38 -1.06145 -0.00002 0.00000 -0.00229 -0.00229 -1.06375 D39 0.88622 0.00004 0.00015 -0.00221 -0.00206 0.88416 D40 0.76499 -0.00005 0.00059 0.00159 0.00217 0.76717 D41 -1.21635 0.00006 0.00151 0.00208 0.00360 -1.21275 D42 -1.35922 0.00001 0.00099 0.00204 0.00304 -1.35618 D43 2.94262 0.00012 0.00192 0.00254 0.00446 2.94708 D44 2.92999 -0.00011 0.00016 0.00144 0.00160 2.93160 D45 0.94865 0.00000 0.00109 0.00194 0.00303 0.95168 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.006053 0.001800 NO RMS Displacement 0.001580 0.001200 NO Predicted change in Energy=-2.215411D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266292 -1.485635 -0.007975 2 6 0 -0.861765 -1.595926 0.020945 3 6 0 -0.084436 -0.427575 0.081543 4 6 0 -0.719040 0.827173 0.110592 5 6 0 -2.108734 0.925345 0.082996 6 6 0 -2.885384 -0.237944 0.022272 7 1 0 -2.875797 -2.386520 -0.057702 8 1 0 -0.117445 1.734915 0.153365 9 1 0 -2.588693 1.901749 0.106483 10 1 0 -3.971569 -0.167041 -0.003283 11 8 0 2.013100 -1.693516 0.357823 12 6 0 -0.273192 -2.965461 0.011477 13 1 0 -0.319188 -3.397426 1.032658 14 1 0 -0.864110 -3.643527 -0.636614 15 6 0 1.420794 -0.425167 0.080395 16 1 0 1.835128 0.210114 0.892088 17 1 0 1.809427 -0.071360 -0.899442 18 8 0 1.494669 -2.708337 -1.956922 19 16 0 1.466950 -3.021995 -0.526881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409147 0.000000 3 C 2.426520 1.404620 0.000000 4 C 2.785162 2.428954 1.406399 0.000000 5 C 2.417835 2.813466 2.434785 1.393430 0.000000 6 C 1.393170 2.437037 2.807985 2.415641 1.400041 7 H 1.088835 2.165074 3.412997 3.873983 3.402445 8 H 3.874986 3.415560 2.163934 1.089836 2.150718 9 H 3.404617 3.901709 3.420187 2.156463 1.088245 10 H 2.155617 3.422452 3.896778 3.402995 2.161228 11 O 4.300026 2.896181 2.465481 3.725532 4.891164 12 C 2.482481 1.490682 2.545860 3.820037 4.302639 13 H 2.920457 2.136201 3.127258 4.342502 4.773959 14 H 2.649112 2.150595 3.386147 4.535033 4.789730 15 C 3.837578 2.565987 1.505232 2.479548 3.779081 16 H 4.528501 3.360641 2.179072 2.741399 4.089038 17 H 4.405266 3.210402 2.162392 2.867172 4.160600 18 O 4.408880 3.271421 3.442497 4.655637 5.509031 19 S 4.070229 2.785086 3.083504 4.472250 5.360873 6 7 8 9 10 6 C 0.000000 7 H 2.150085 0.000000 8 H 3.401595 4.963797 0.000000 9 H 2.161805 4.301004 2.477317 0.000000 10 H 1.088797 2.475836 4.300727 2.490841 0.000000 11 O 5.121175 4.955223 4.041679 5.845136 6.186824 12 C 3.776640 2.667116 4.705096 5.390761 4.637819 13 H 4.193872 2.957544 5.211025 5.838639 4.984822 14 H 4.014682 2.441738 5.487186 5.854611 4.705673 15 C 4.310638 4.725110 2.652821 4.635861 5.399186 16 H 4.820847 5.462364 2.585202 4.800937 5.887416 17 H 4.787333 5.293374 2.843214 4.924277 5.850827 18 O 5.404157 4.776146 5.176360 6.494950 6.336770 19 S 5.195702 4.414002 5.059766 6.410355 6.164610 11 12 13 14 15 11 O 0.000000 12 C 2.639116 0.000000 13 H 2.966189 1.109738 0.000000 14 H 3.615216 1.108594 1.773125 0.000000 15 C 1.427061 3.054084 3.573326 4.011574 0.000000 16 H 1.985176 3.912131 4.204186 4.947056 1.110901 17 H 2.062423 3.680067 4.396217 4.469592 1.111888 18 O 2.580054 2.658203 3.564058 2.860356 3.060879 19 S 1.686961 1.822395 2.400708 2.414993 2.667288 16 17 18 19 16 H 0.000000 17 H 1.813689 0.000000 18 O 4.092692 2.858493 0.000000 19 S 3.549022 2.993716 1.464297 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.723707 -1.444550 -0.119587 2 6 0 0.562177 -0.654358 -0.229767 3 6 0 0.666679 0.739450 -0.090709 4 6 0 1.923709 1.319650 0.156684 5 6 0 3.066534 0.529463 0.262532 6 6 0 2.964530 -0.860025 0.124571 7 1 0 1.650588 -2.525953 -0.223439 8 1 0 2.006064 2.400545 0.269044 9 1 0 4.033993 0.989677 0.453589 10 1 0 3.853630 -1.482659 0.210050 11 8 0 -1.694788 1.098114 -0.701800 12 6 0 -0.724887 -1.349358 -0.517123 13 1 0 -0.789647 -1.579736 -1.600751 14 1 0 -0.771753 -2.324386 0.008333 15 6 0 -0.510513 1.675405 -0.153407 16 1 0 -0.325630 2.528929 -0.840004 17 1 0 -0.754625 2.063358 0.859607 18 8 0 -2.261324 -0.308124 1.385832 19 16 0 -2.205334 -0.382735 -0.075491 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1606079 0.7339429 0.6126357 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 343.0156301238 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 -0.000052 -0.000044 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) = -0.780047182836E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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 0.000028525 -0.000026394 -0.000005614 2 6 -0.000010723 -0.000025753 -0.000009949 3 6 0.000022494 0.000047079 -0.000022996 4 6 0.000005072 -0.000010841 -0.000007152 5 6 -0.000006147 0.000004729 0.000019341 6 6 -0.000014672 0.000017061 -0.000016742 7 1 -0.000003578 -0.000007249 0.000011761 8 1 0.000002834 0.000000829 -0.000012528 9 1 -0.000001921 0.000006254 -0.000007882 10 1 -0.000007907 0.000001644 0.000009356 11 8 0.000127213 0.000041342 0.000015465 12 6 -0.000214091 -0.000063907 0.000106593 13 1 0.000040605 0.000066520 -0.000021195 14 1 0.000000286 0.000025261 -0.000024585 15 6 -0.000095384 -0.000012343 0.000025805 16 1 0.000002147 0.000008527 0.000024877 17 1 0.000017514 0.000016295 -0.000012878 18 8 0.000025785 0.000062038 0.000020358 19 16 0.000081948 -0.000151092 -0.000092034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214091 RMS 0.000051159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168048 RMS 0.000025985 Search for a local minimum. Step number 21 out of a maximum of 110 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 14 15 16 17 18 19 20 21 DE= -3.35D-06 DEPred=-2.22D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-02 DXNew= 2.6426D+00 4.2552D-02 Trust test= 1.51D+00 RLast= 1.42D-02 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00354 0.01000 0.01362 0.01643 0.02118 Eigenvalues --- 0.02153 0.02155 0.02156 0.02157 0.02188 Eigenvalues --- 0.02361 0.04545 0.05353 0.05690 0.06608 Eigenvalues --- 0.08277 0.10534 0.11465 0.12320 0.13009 Eigenvalues --- 0.13802 0.15984 0.16003 0.16020 0.16055 Eigenvalues --- 0.18726 0.21668 0.21998 0.22519 0.23812 Eigenvalues --- 0.24146 0.25817 0.29107 0.33147 0.33709 Eigenvalues --- 0.33714 0.33730 0.33758 0.34970 0.36972 Eigenvalues --- 0.37944 0.38916 0.39830 0.42111 0.43988 Eigenvalues --- 0.44384 0.46147 0.47762 0.49579 0.52876 Eigenvalues --- 0.58362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.60244486D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16026 -0.13143 -0.09689 0.09186 -0.02381 Iteration 1 RMS(Cart)= 0.00076519 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66290 -0.00001 -0.00003 -0.00001 -0.00004 2.66286 R2 2.63271 0.00003 -0.00003 0.00007 0.00005 2.63276 R3 2.05760 0.00001 -0.00001 0.00002 0.00002 2.05762 R4 2.65435 0.00003 0.00011 0.00000 0.00012 2.65446 R5 2.81698 -0.00002 0.00002 -0.00009 -0.00007 2.81691 R6 2.65771 0.00000 -0.00003 0.00000 -0.00003 2.65768 R7 2.84448 0.00000 -0.00010 0.00004 -0.00007 2.84441 R8 2.63320 0.00001 0.00000 0.00002 0.00003 2.63323 R9 2.05949 0.00000 -0.00003 0.00001 -0.00002 2.05947 R10 2.64569 0.00001 -0.00001 0.00003 0.00002 2.64572 R11 2.05649 0.00001 0.00000 0.00002 0.00002 2.05650 R12 2.05753 0.00001 0.00000 0.00002 0.00002 2.05755 R13 2.69675 0.00006 -0.00018 0.00015 -0.00003 2.69672 R14 3.18789 0.00009 0.00018 0.00027 0.00045 3.18834 R15 2.09710 -0.00005 -0.00006 -0.00009 -0.00015 2.09695 R16 2.09494 0.00000 0.00007 -0.00002 0.00005 2.09499 R17 3.44383 0.00017 0.00037 0.00011 0.00048 3.44430 R18 2.09930 0.00002 0.00030 0.00002 0.00032 2.09961 R19 2.10116 0.00002 0.00006 0.00005 0.00011 2.10127 R20 2.76712 -0.00001 -0.00002 0.00000 -0.00002 2.76710 A1 2.10897 0.00000 -0.00002 0.00001 -0.00001 2.10896 A2 2.08762 0.00000 -0.00001 -0.00001 -0.00002 2.08760 A3 2.08659 0.00000 0.00003 0.00000 0.00003 2.08662 A4 2.07988 0.00000 0.00002 0.00002 0.00004 2.07992 A5 2.05479 -0.00002 -0.00005 -0.00003 -0.00008 2.05471 A6 2.14833 0.00001 0.00003 0.00002 0.00005 2.14838 A7 2.08665 -0.00001 -0.00002 -0.00003 -0.00005 2.08660 A8 2.15881 0.00001 -0.00002 0.00005 0.00003 2.15883 A9 2.03735 0.00000 0.00005 -0.00002 0.00003 2.03738 A10 2.10885 0.00001 -0.00002 0.00004 0.00002 2.10887 A11 2.08844 -0.00001 -0.00003 -0.00002 -0.00005 2.08839 A12 2.08590 0.00000 0.00005 -0.00002 0.00003 2.08592 A13 2.08928 0.00000 0.00003 -0.00001 0.00002 2.08930 A14 2.09745 0.00000 0.00002 -0.00002 0.00000 2.09745 A15 2.09645 0.00000 -0.00005 0.00003 -0.00002 2.09643 A16 2.09274 -0.00001 0.00002 -0.00003 -0.00001 2.09272 A17 2.09569 0.00000 0.00001 0.00001 0.00003 2.09572 A18 2.09476 0.00000 -0.00003 0.00002 -0.00001 2.09474 A19 2.05284 -0.00004 -0.00004 0.00006 0.00002 2.05286 A20 1.91283 0.00001 -0.00004 0.00009 0.00005 1.91288 A21 1.93391 -0.00003 -0.00012 -0.00015 -0.00026 1.93365 A22 1.99039 -0.00001 -0.00015 -0.00003 -0.00018 1.99021 A23 1.85228 0.00003 0.00027 0.00034 0.00061 1.85288 A24 1.87480 -0.00002 0.00004 -0.00016 -0.00012 1.87468 A25 1.89368 0.00001 0.00004 -0.00007 -0.00003 1.89365 A26 1.99707 0.00004 0.00008 0.00033 0.00040 1.99747 A27 1.92912 0.00000 0.00011 -0.00002 0.00009 1.92922 A28 1.78382 -0.00002 0.00043 -0.00015 0.00028 1.78410 A29 1.88500 -0.00001 -0.00015 -0.00006 -0.00021 1.88479 A30 1.90875 0.00001 -0.00035 0.00001 -0.00034 1.90841 A31 1.70094 -0.00001 -0.00013 0.00008 -0.00005 1.70090 A32 1.91490 -0.00005 -0.00017 -0.00023 -0.00040 1.91450 A33 1.87542 0.00002 0.00014 0.00007 0.00021 1.87562 A34 3.78089 0.00002 0.00050 0.00018 0.00068 3.78157 A35 4.16819 0.00000 -0.00017 0.00008 -0.00009 4.16810 D1 0.00042 0.00000 0.00010 0.00006 0.00016 0.00057 D2 3.12201 0.00001 -0.00012 0.00071 0.00059 3.12260 D3 3.13867 0.00001 0.00020 0.00007 0.00027 3.13894 D4 -0.02292 0.00001 -0.00002 0.00072 0.00070 -0.02222 D5 -0.00069 0.00000 -0.00005 0.00011 0.00006 -0.00063 D6 3.13876 0.00000 0.00000 0.00012 0.00011 3.13887 D7 -3.13895 0.00000 -0.00015 0.00010 -0.00005 -3.13900 D8 0.00050 0.00000 -0.00010 0.00010 0.00000 0.00050 D9 -0.00130 -0.00001 -0.00008 -0.00028 -0.00036 -0.00165 D10 -3.11246 -0.00001 -0.00025 -0.00034 -0.00058 -3.11304 D11 -3.12176 -0.00001 0.00015 -0.00097 -0.00081 -3.12257 D12 0.05026 -0.00002 -0.00002 -0.00102 -0.00104 0.04922 D13 -1.39233 -0.00002 -0.00007 -0.00077 -0.00084 -1.39317 D14 0.64602 0.00001 0.00017 -0.00039 -0.00022 0.64580 D15 2.78865 0.00000 0.00001 -0.00061 -0.00060 2.78805 D16 1.72842 -0.00001 -0.00029 -0.00009 -0.00039 1.72803 D17 -2.51641 0.00002 -0.00006 0.00028 0.00023 -2.51619 D18 -0.37378 0.00001 -0.00021 0.00006 -0.00015 -0.37393 D19 0.00250 0.00001 0.00000 0.00034 0.00035 0.00284 D20 -3.13711 0.00001 0.00003 0.00037 0.00040 -3.13671 D21 3.11574 0.00001 0.00016 0.00040 0.00056 3.11630 D22 -0.02386 0.00001 0.00018 0.00043 0.00061 -0.02326 D23 -0.26791 0.00001 0.00012 0.00156 0.00169 -0.26622 D24 1.86447 0.00001 0.00006 0.00171 0.00177 1.86624 D25 2.90332 0.00000 -0.00004 0.00151 0.00146 2.90479 D26 -1.24749 0.00001 -0.00010 0.00165 0.00155 -1.24593 D27 -0.00277 0.00000 0.00004 -0.00017 -0.00013 -0.00290 D28 3.14098 0.00000 -0.00006 0.00009 0.00004 3.14102 D29 3.13684 0.00000 0.00002 -0.00020 -0.00018 3.13666 D30 -0.00260 0.00000 -0.00008 0.00007 -0.00001 -0.00261 D31 0.00185 0.00000 -0.00002 -0.00005 -0.00007 0.00177 D32 -3.13760 -0.00001 -0.00007 -0.00006 -0.00013 -3.13773 D33 3.14128 -0.00001 0.00008 -0.00032 -0.00024 3.14104 D34 0.00184 -0.00001 0.00003 -0.00032 -0.00030 0.00154 D35 0.87635 -0.00001 0.00004 -0.00130 -0.00125 0.87510 D36 2.99134 -0.00001 0.00022 -0.00138 -0.00116 2.99018 D37 -1.27990 -0.00002 -0.00004 -0.00145 -0.00149 -1.28139 D38 -1.06375 0.00002 -0.00020 0.00047 0.00027 -1.06347 D39 0.88416 0.00003 -0.00015 0.00052 0.00036 0.88452 D40 0.76717 0.00001 0.00025 0.00026 0.00050 0.76767 D41 -1.21275 0.00006 0.00045 0.00045 0.00090 -1.21185 D42 -1.35618 0.00001 0.00037 0.00027 0.00064 -1.35554 D43 2.94708 0.00006 0.00057 0.00047 0.00104 2.94812 D44 2.93160 -0.00002 0.00001 0.00000 0.00001 2.93161 D45 0.95168 0.00002 0.00021 0.00019 0.00041 0.95209 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002839 0.001800 NO RMS Displacement 0.000765 0.001200 YES Predicted change in Energy=-2.758978D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266298 -1.485765 -0.007509 2 6 0 -0.861792 -1.596070 0.021340 3 6 0 -0.084361 -0.427696 0.081612 4 6 0 -0.718939 0.827066 0.109973 5 6 0 -2.108644 0.925269 0.082432 6 6 0 -2.885360 -0.238021 0.022298 7 1 0 -2.875815 -2.386679 -0.056730 8 1 0 -0.117288 1.734790 0.152114 9 1 0 -2.588577 1.901709 0.105349 10 1 0 -3.971556 -0.167069 -0.003089 11 8 0 2.013472 -1.693812 0.357281 12 6 0 -0.273357 -2.965623 0.011581 13 1 0 -0.318539 -3.397463 1.032764 14 1 0 -0.864687 -3.643362 -0.636520 15 6 0 1.420833 -0.425366 0.081091 16 1 0 1.834668 0.209502 0.893590 17 1 0 1.810008 -0.070383 -0.898169 18 8 0 1.493950 -2.707144 -1.957681 19 16 0 1.466704 -3.022014 -0.527911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409125 0.000000 3 C 2.426582 1.404682 0.000000 4 C 2.785195 2.428961 1.406385 0.000000 5 C 2.417857 2.813454 2.434797 1.393444 0.000000 6 C 1.393195 2.437031 2.808040 2.415673 1.400052 7 H 1.088843 2.165051 3.413059 3.874024 3.402487 8 H 3.875009 3.415555 2.163885 1.089826 2.150739 9 H 3.404641 3.901705 3.420202 2.156484 1.088253 10 H 2.155664 3.422466 3.896843 3.403029 2.161240 11 O 4.300324 2.896473 2.465755 3.725863 4.891521 12 C 2.482369 1.490646 2.545918 3.820041 4.302597 13 H 2.920706 2.136146 3.127147 4.342639 4.774267 14 H 2.648658 2.150393 3.386020 4.534669 4.789229 15 C 3.837607 2.566027 1.505195 2.479524 3.779077 16 H 4.528115 3.360329 2.178991 2.741596 4.089011 17 H 4.406002 3.211189 2.162471 2.866590 4.160378 18 O 4.408446 3.271167 3.441754 4.654322 5.507738 19 S 4.070157 2.785119 3.083474 4.472063 5.360661 6 7 8 9 10 6 C 0.000000 7 H 2.150132 0.000000 8 H 3.401625 4.963828 0.000000 9 H 2.161810 4.301052 2.477361 0.000000 10 H 1.088807 2.475923 4.300760 2.490830 0.000000 11 O 5.121532 4.955462 4.041973 5.845519 6.187194 12 C 3.776571 2.666952 4.705102 5.390729 4.637758 13 H 4.194244 2.957760 5.211148 5.839041 4.985276 14 H 4.014163 2.441320 5.486808 5.854056 4.705154 15 C 4.310666 4.725137 2.652760 4.635863 5.399228 16 H 4.820590 5.461860 2.585811 4.801039 5.887111 17 H 4.787676 5.294354 2.841869 4.923794 5.851239 18 O 5.403262 4.776104 5.174756 6.493431 6.335943 19 S 5.195557 4.413971 5.059511 6.410099 6.164481 11 12 13 14 15 11 O 0.000000 12 C 2.639431 0.000000 13 H 2.965970 1.109658 0.000000 14 H 3.615548 1.108619 1.773486 0.000000 15 C 1.427045 3.054180 3.572738 4.011740 0.000000 16 H 1.985499 3.911921 4.203078 4.946950 1.111068 17 H 2.062298 3.681096 4.396439 4.470865 1.111945 18 O 2.579882 2.658605 3.564326 2.860969 3.060792 19 S 1.687199 1.822648 2.400783 2.415213 2.667502 16 17 18 19 16 H 0.000000 17 H 1.813655 0.000000 18 O 4.093002 2.859190 0.000000 19 S 3.549473 2.994507 1.464285 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.723775 -1.444453 -0.120025 2 6 0 0.562211 -0.654365 -0.230315 3 6 0 0.666511 0.739501 -0.091067 4 6 0 1.923370 1.319729 0.157051 5 6 0 3.066264 0.529636 0.263027 6 6 0 2.964486 -0.859836 0.124620 7 1 0 1.650794 -2.525834 -0.224278 8 1 0 2.005506 2.400578 0.269923 9 1 0 4.033594 0.989890 0.454685 10 1 0 3.853676 -1.482362 0.210082 11 8 0 -1.695356 1.097950 -0.701841 12 6 0 -0.724741 -1.349598 -0.517423 13 1 0 -0.789960 -1.579486 -1.601047 14 1 0 -0.771083 -2.324581 0.008217 15 6 0 -0.510646 1.675385 -0.154585 16 1 0 -0.325482 2.528327 -0.842100 17 1 0 -0.754491 2.064747 0.858015 18 8 0 -2.260279 -0.307665 1.386436 19 16 0 -2.205304 -0.383097 -0.074871 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1601280 0.7339931 0.6127006 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 343.0138265821 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 -0.000038 -0.000040 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) = -0.780051374803E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-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 0.000011047 0.000000085 0.000004458 2 6 0.000011500 0.000033803 -0.000030347 3 6 -0.000012683 -0.000027271 -0.000016680 4 6 0.000000397 -0.000012766 -0.000001505 5 6 -0.000013335 -0.000009755 0.000000435 6 6 -0.000000776 0.000019939 -0.000003738 7 1 -0.000005374 -0.000000072 0.000005829 8 1 0.000000927 0.000008568 -0.000005718 9 1 0.000001739 0.000002450 -0.000003041 10 1 0.000000054 -0.000001195 0.000006112 11 8 0.000065971 -0.000008863 0.000017396 12 6 -0.000106106 -0.000042194 0.000040743 13 1 0.000028248 0.000036253 -0.000011426 14 1 0.000022732 0.000008097 0.000010115 15 6 -0.000032533 0.000059541 0.000019120 16 1 -0.000012691 -0.000067179 -0.000014788 17 1 -0.000002757 0.000004295 -0.000000779 18 8 0.000007671 0.000038187 0.000023791 19 16 0.000035967 -0.000041924 -0.000039978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106106 RMS 0.000027650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067289 RMS 0.000015621 Search for a local minimum. Step number 22 out of a maximum of 110 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 14 15 16 17 18 19 20 21 22 DE= -4.19D-07 DEPred=-2.76D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 5.14D-03 DXMaxT set to 1.57D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00352 0.00785 0.01047 0.01557 0.01822 Eigenvalues --- 0.02112 0.02154 0.02155 0.02157 0.02164 Eigenvalues --- 0.02245 0.04527 0.05553 0.05920 0.06681 Eigenvalues --- 0.08055 0.10372 0.11874 0.12346 0.13185 Eigenvalues --- 0.13854 0.16001 0.16015 0.16029 0.16058 Eigenvalues --- 0.18687 0.21793 0.21997 0.22604 0.23359 Eigenvalues --- 0.23958 0.24785 0.30588 0.33661 0.33709 Eigenvalues --- 0.33722 0.33758 0.33806 0.36344 0.37305 Eigenvalues --- 0.38004 0.38487 0.39611 0.41212 0.43972 Eigenvalues --- 0.44358 0.46774 0.48919 0.49514 0.53797 Eigenvalues --- 0.58514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-7.87591825D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.95521 -0.90504 -0.14651 0.13533 -0.03898 Iteration 1 RMS(Cart)= 0.00119389 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66286 0.00000 -0.00005 0.00001 -0.00003 2.66283 R2 2.63276 0.00001 0.00003 0.00000 0.00003 2.63279 R3 2.05762 0.00000 0.00001 0.00000 0.00001 2.05763 R4 2.65446 -0.00003 0.00008 -0.00005 0.00004 2.65450 R5 2.81691 0.00001 -0.00004 0.00006 0.00002 2.81693 R6 2.65768 0.00000 -0.00002 0.00000 -0.00002 2.65766 R7 2.84441 0.00000 -0.00008 0.00003 -0.00005 2.84435 R8 2.63323 0.00000 0.00002 0.00001 0.00003 2.63325 R9 2.05947 0.00001 -0.00001 0.00002 0.00001 2.05949 R10 2.64572 -0.00002 0.00000 -0.00003 -0.00002 2.64569 R11 2.05650 0.00000 0.00001 0.00000 0.00001 2.05651 R12 2.05755 0.00000 0.00001 -0.00001 0.00000 2.05755 R13 2.69672 0.00002 0.00009 -0.00005 0.00004 2.69677 R14 3.18834 0.00000 0.00028 0.00018 0.00046 3.18881 R15 2.09695 -0.00003 -0.00014 -0.00005 -0.00019 2.09676 R16 2.09499 -0.00002 0.00003 -0.00011 -0.00009 2.09490 R17 3.44430 0.00007 0.00038 0.00025 0.00063 3.44494 R18 2.09961 -0.00005 0.00019 -0.00011 0.00008 2.09969 R19 2.10127 0.00000 0.00008 -0.00001 0.00008 2.10135 R20 2.76710 -0.00001 -0.00001 -0.00006 -0.00007 2.76703 A1 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A2 2.08760 0.00000 -0.00001 0.00003 0.00002 2.08762 A3 2.08662 -0.00001 0.00001 -0.00003 -0.00002 2.08660 A4 2.07992 0.00000 0.00003 0.00000 0.00003 2.07995 A5 2.05471 0.00001 -0.00004 0.00007 0.00003 2.05474 A6 2.14838 -0.00001 0.00003 -0.00008 -0.00006 2.14833 A7 2.08660 0.00000 -0.00004 0.00000 -0.00004 2.08656 A8 2.15883 0.00000 0.00002 0.00005 0.00007 2.15890 A9 2.03738 -0.00001 0.00002 -0.00004 -0.00002 2.03736 A10 2.10887 0.00001 0.00002 0.00000 0.00002 2.10889 A11 2.08839 0.00000 -0.00003 0.00002 -0.00001 2.08839 A12 2.08592 -0.00001 0.00001 -0.00003 -0.00002 2.08591 A13 2.08930 0.00000 0.00001 0.00000 0.00001 2.08931 A14 2.09745 0.00000 0.00000 -0.00002 -0.00002 2.09743 A15 2.09643 0.00000 -0.00001 0.00002 0.00001 2.09644 A16 2.09272 -0.00001 -0.00001 -0.00001 -0.00002 2.09270 A17 2.09572 0.00000 0.00002 -0.00002 0.00000 2.09572 A18 2.09474 0.00000 -0.00001 0.00002 0.00002 2.09476 A19 2.05286 -0.00003 -0.00015 -0.00014 -0.00030 2.05256 A20 1.91288 0.00001 0.00007 0.00009 0.00016 1.91305 A21 1.93365 0.00000 -0.00022 0.00011 -0.00011 1.93353 A22 1.99021 -0.00001 -0.00019 -0.00021 -0.00041 1.98981 A23 1.85288 0.00001 0.00059 0.00016 0.00076 1.85364 A24 1.87468 -0.00001 -0.00018 -0.00007 -0.00026 1.87442 A25 1.89365 0.00000 -0.00001 -0.00005 -0.00006 1.89359 A26 1.99747 0.00003 0.00028 0.00006 0.00034 1.99781 A27 1.92922 -0.00001 0.00010 -0.00004 0.00006 1.92928 A28 1.78410 -0.00005 0.00007 -0.00023 -0.00016 1.78394 A29 1.88479 -0.00001 -0.00019 0.00006 -0.00013 1.88466 A30 1.90841 0.00002 -0.00012 0.00007 -0.00005 1.90836 A31 1.70090 0.00000 -0.00010 -0.00024 -0.00034 1.70056 A32 1.91450 -0.00002 -0.00038 -0.00006 -0.00044 1.91406 A33 1.87562 0.00000 0.00018 0.00008 0.00026 1.87588 A34 3.78157 -0.00002 0.00034 -0.00016 0.00018 3.78175 A35 4.16810 0.00000 0.00000 0.00004 0.00004 4.16814 D1 0.00057 0.00001 0.00023 0.00027 0.00050 0.00107 D2 3.12260 0.00000 0.00082 -0.00028 0.00055 3.12315 D3 3.13894 0.00001 0.00025 0.00037 0.00062 3.13956 D4 -0.02222 0.00000 0.00085 -0.00018 0.00066 -0.02155 D5 -0.00063 0.00000 0.00011 -0.00003 0.00008 -0.00055 D6 3.13887 0.00000 0.00005 0.00009 0.00014 3.13901 D7 -3.13900 0.00000 0.00009 -0.00012 -0.00004 -3.13903 D8 0.00050 0.00000 0.00003 0.00000 0.00003 0.00053 D9 -0.00165 -0.00001 -0.00051 -0.00027 -0.00078 -0.00243 D10 -3.11304 -0.00001 -0.00053 -0.00064 -0.00117 -3.11421 D11 -3.12257 0.00000 -0.00114 0.00031 -0.00083 -3.12340 D12 0.04922 -0.00001 -0.00116 -0.00007 -0.00122 0.04800 D13 -1.39317 -0.00001 -0.00091 -0.00033 -0.00123 -1.39440 D14 0.64580 0.00001 -0.00027 -0.00001 -0.00028 0.64552 D15 2.78805 0.00000 -0.00060 -0.00015 -0.00075 2.78731 D16 1.72803 -0.00001 -0.00029 -0.00090 -0.00118 1.72685 D17 -2.51619 0.00001 0.00035 -0.00058 -0.00023 -2.51641 D18 -0.37393 0.00000 0.00002 -0.00072 -0.00070 -0.37463 D19 0.00284 0.00000 0.00047 0.00003 0.00050 0.00334 D20 -3.13671 0.00000 0.00063 -0.00009 0.00054 -3.13618 D21 3.11630 0.00001 0.00048 0.00038 0.00086 3.11716 D22 -0.02326 0.00001 0.00064 0.00026 0.00090 -0.02235 D23 -0.26622 0.00001 0.00148 0.00055 0.00203 -0.26419 D24 1.86624 0.00001 0.00150 0.00065 0.00215 1.86839 D25 2.90479 0.00000 0.00146 0.00019 0.00165 2.90644 D26 -1.24593 0.00001 0.00149 0.00028 0.00177 -1.24416 D27 -0.00290 0.00000 -0.00013 0.00022 0.00009 -0.00281 D28 3.14102 0.00000 0.00015 -0.00014 0.00001 3.14103 D29 3.13666 0.00000 -0.00029 0.00034 0.00005 3.13671 D30 -0.00261 0.00000 -0.00001 -0.00002 -0.00003 -0.00264 D31 0.00177 0.00000 -0.00016 -0.00022 -0.00038 0.00140 D32 -3.13773 -0.00001 -0.00010 -0.00034 -0.00044 -3.13816 D33 3.14104 0.00000 -0.00044 0.00014 -0.00030 3.14075 D34 0.00154 0.00000 -0.00038 0.00002 -0.00036 0.00119 D35 0.87510 -0.00001 -0.00078 -0.00020 -0.00098 0.87412 D36 2.99018 -0.00001 -0.00078 -0.00024 -0.00101 2.98917 D37 -1.28139 -0.00001 -0.00095 -0.00024 -0.00119 -1.28258 D38 -1.06347 0.00001 -0.00013 -0.00046 -0.00059 -1.06406 D39 0.88452 0.00001 -0.00009 -0.00049 -0.00058 0.88394 D40 0.76767 0.00002 0.00060 0.00089 0.00149 0.76916 D41 -1.21185 0.00004 0.00100 0.00104 0.00204 -1.20982 D42 -1.35554 0.00001 0.00076 0.00097 0.00173 -1.35381 D43 2.94812 0.00003 0.00116 0.00112 0.00228 2.95040 D44 2.93161 0.00001 0.00017 0.00084 0.00101 2.93262 D45 0.95209 0.00003 0.00057 0.00099 0.00155 0.95364 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005036 0.001800 NO RMS Displacement 0.001194 0.001200 YES Predicted change in Energy=-2.362597D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266373 -1.485893 -0.006923 2 6 0 -0.861885 -1.596282 0.021566 3 6 0 -0.084319 -0.427957 0.081524 4 6 0 -0.718798 0.826862 0.108978 5 6 0 -2.108510 0.925176 0.081442 6 6 0 -2.885343 -0.238073 0.022332 7 1 0 -2.875995 -2.386789 -0.055315 8 1 0 -0.117069 1.734576 0.150367 9 1 0 -2.588332 1.901691 0.103649 10 1 0 -3.971546 -0.167059 -0.002633 11 8 0 2.013649 -1.694400 0.357017 12 6 0 -0.273492 -2.965861 0.011720 13 1 0 -0.317179 -3.397265 1.033040 14 1 0 -0.865232 -3.643561 -0.635971 15 6 0 1.420847 -0.425735 0.082075 16 1 0 1.834073 0.208071 0.895772 17 1 0 1.810820 -0.069395 -0.896421 18 8 0 1.492736 -2.704479 -1.958809 19 16 0 1.466371 -3.021759 -0.529593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409107 0.000000 3 C 2.426605 1.404702 0.000000 4 C 2.785184 2.428938 1.406374 0.000000 5 C 2.417846 2.813434 2.434814 1.393457 0.000000 6 C 1.393211 2.437031 2.808078 2.415680 1.400040 7 H 1.088851 2.165052 3.413093 3.874021 3.402477 8 H 3.875005 3.415546 2.163876 1.089833 2.150747 9 H 3.404645 3.901688 3.420209 2.156489 1.088257 10 H 2.155680 3.422464 3.896882 3.403044 2.161238 11 O 4.300524 2.896696 2.466018 3.726198 4.891862 12 C 2.482383 1.490654 2.545903 3.820014 4.302595 13 H 2.921339 2.136194 3.126723 4.342630 4.774715 14 H 2.648477 2.150283 3.385962 4.534432 4.788923 15 C 3.837635 2.566068 1.505167 2.479477 3.779064 16 H 4.527475 3.359779 2.178935 2.742097 4.089173 17 H 4.406946 3.212076 2.162520 2.865846 4.160113 18 O 4.407460 3.270202 3.439857 4.651558 5.505088 19 S 4.070067 2.785056 3.083166 4.471534 5.360171 6 7 8 9 10 6 C 0.000000 7 H 2.150139 0.000000 8 H 3.401628 4.963832 0.000000 9 H 2.161809 4.301056 2.477347 0.000000 10 H 1.088808 2.475926 4.300769 2.490844 0.000000 11 O 5.121819 4.955606 4.042344 5.845878 6.187461 12 C 3.776601 2.666990 4.705083 5.390733 4.637791 13 H 4.194937 2.958566 5.211041 5.839592 4.986106 14 H 4.013921 2.441271 5.486568 5.853711 4.704931 15 C 4.310692 4.725194 2.652695 4.635827 5.399259 16 H 4.820252 5.461008 2.587045 4.801404 5.886686 17 H 4.788164 5.295659 2.840217 4.923196 5.851851 18 O 5.401450 4.775984 5.171586 6.490427 6.334311 19 S 5.195281 4.414099 5.058888 6.409522 6.164247 11 12 13 14 15 11 O 0.000000 12 C 2.639480 0.000000 13 H 2.964712 1.109555 0.000000 14 H 3.615689 1.108574 1.773872 0.000000 15 C 1.427067 3.054174 3.571423 4.012002 0.000000 16 H 1.985422 3.911167 4.200616 4.946469 1.111111 17 H 2.062253 3.682200 4.396125 4.472555 1.111985 18 O 2.579662 2.659110 3.564674 2.862130 3.059910 19 S 1.687444 1.822983 2.400808 2.415436 2.667499 16 17 18 19 16 H 0.000000 17 H 1.813693 0.000000 18 O 4.092443 2.858935 0.000000 19 S 3.549460 2.994939 1.464247 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.723960 -1.444241 -0.120645 2 6 0 0.562194 -0.654467 -0.230838 3 6 0 0.666089 0.739442 -0.091516 4 6 0 1.922653 1.319886 0.157522 5 6 0 3.065727 0.530064 0.263754 6 6 0 2.964448 -0.859354 0.124575 7 1 0 1.651371 -2.525594 -0.225531 8 1 0 2.004432 2.400710 0.270957 9 1 0 4.032818 0.990530 0.456135 10 1 0 3.853831 -1.481635 0.209823 11 8 0 -1.696103 1.097246 -0.702474 12 6 0 -0.724622 -1.349998 -0.517874 13 1 0 -0.790589 -1.578790 -1.601578 14 1 0 -0.770460 -2.325072 0.007545 15 6 0 -0.511078 1.675179 -0.156370 16 1 0 -0.325951 2.526990 -0.845364 17 1 0 -0.754766 2.066312 0.855629 18 8 0 -2.258103 -0.306570 1.387529 19 16 0 -2.205204 -0.383621 -0.073732 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1595666 0.7341232 0.6128750 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 343.0197307535 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000155 -0.000074 -0.000079 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) = -0.780054880334E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 0.000000430 0.000005090 0.000001052 2 6 0.000019031 0.000034135 -0.000011052 3 6 -0.000026787 -0.000055566 -0.000005923 4 6 -0.000002447 -0.000001752 -0.000003288 5 6 -0.000005630 -0.000005272 0.000002103 6 6 0.000001906 0.000011328 0.000000644 7 1 -0.000001674 0.000002402 -0.000002527 8 1 -0.000001067 0.000006746 0.000000618 9 1 0.000002528 0.000000364 -0.000002526 10 1 0.000001850 -0.000001519 0.000000542 11 8 0.000008314 -0.000063082 -0.000017242 12 6 0.000033225 0.000014799 -0.000042568 13 1 0.000001824 0.000007133 0.000004253 14 1 0.000022834 -0.000017481 0.000037491 15 6 0.000023420 0.000077911 0.000010538 16 1 -0.000023636 -0.000066699 -0.000025338 17 1 -0.000013256 -0.000004096 0.000012238 18 8 -0.000004540 0.000016521 0.000000906 19 16 -0.000036325 0.000039039 0.000040079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077911 RMS 0.000024085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065624 RMS 0.000014469 Search for a local minimum. Step number 23 out of a maximum of 110 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 14 15 16 17 18 19 20 21 22 23 DE= -3.51D-07 DEPred=-2.36D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 7.16D-03 DXMaxT set to 1.57D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00330 0.00506 0.01052 0.01533 0.01752 Eigenvalues --- 0.02117 0.02154 0.02156 0.02159 0.02168 Eigenvalues --- 0.02255 0.04529 0.05602 0.05630 0.06859 Eigenvalues --- 0.08247 0.10333 0.11734 0.12428 0.13054 Eigenvalues --- 0.13917 0.15997 0.16014 0.16024 0.16058 Eigenvalues --- 0.18569 0.21720 0.21999 0.22585 0.23338 Eigenvalues --- 0.23959 0.24476 0.32407 0.33705 0.33714 Eigenvalues --- 0.33730 0.33754 0.34372 0.36657 0.37350 Eigenvalues --- 0.38069 0.39203 0.39589 0.41347 0.44193 Eigenvalues --- 0.44364 0.47051 0.48552 0.49547 0.54001 Eigenvalues --- 0.59206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.80790874D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.64258 -0.65204 -0.08506 0.10752 -0.01300 Iteration 1 RMS(Cart)= 0.00120189 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66283 0.00001 0.00000 -0.00002 -0.00002 2.66281 R2 2.63279 0.00000 0.00003 -0.00002 0.00001 2.63280 R3 2.05763 0.00000 0.00001 -0.00001 0.00001 2.05763 R4 2.65450 -0.00005 -0.00002 -0.00003 -0.00005 2.65445 R5 2.81693 0.00001 -0.00002 -0.00003 -0.00005 2.81688 R6 2.65766 0.00001 0.00000 0.00001 0.00001 2.65767 R7 2.84435 0.00000 0.00001 0.00001 0.00002 2.84437 R8 2.63325 0.00000 0.00002 -0.00002 0.00000 2.63325 R9 2.05949 0.00001 0.00002 0.00000 0.00002 2.05951 R10 2.64569 -0.00001 -0.00001 -0.00002 -0.00002 2.64567 R11 2.05651 0.00000 0.00001 -0.00001 0.00000 2.05651 R12 2.05755 0.00000 0.00000 -0.00001 0.00000 2.05755 R13 2.69677 0.00001 0.00014 -0.00003 0.00011 2.69687 R14 3.18881 -0.00007 0.00012 0.00007 0.00019 3.18900 R15 2.09676 0.00000 -0.00010 0.00000 -0.00010 2.09665 R16 2.09490 -0.00002 -0.00007 -0.00004 -0.00011 2.09479 R17 3.44494 -0.00005 0.00025 -0.00001 0.00024 3.44518 R18 2.09969 -0.00007 -0.00008 -0.00006 -0.00013 2.09956 R19 2.10135 -0.00002 0.00002 -0.00005 -0.00003 2.10132 R20 2.76703 0.00000 -0.00003 -0.00003 -0.00006 2.76697 A1 2.10896 0.00000 0.00001 -0.00001 0.00001 2.10897 A2 2.08762 0.00000 0.00001 0.00000 0.00002 2.08764 A3 2.08660 0.00000 -0.00003 0.00001 -0.00002 2.08658 A4 2.07995 0.00000 0.00001 0.00001 0.00002 2.07997 A5 2.05474 0.00001 0.00004 0.00005 0.00009 2.05482 A6 2.14833 -0.00001 -0.00004 -0.00006 -0.00010 2.14823 A7 2.08656 0.00001 -0.00002 0.00000 -0.00002 2.08654 A8 2.15890 0.00000 0.00007 0.00003 0.00010 2.15900 A9 2.03736 -0.00001 -0.00004 -0.00003 -0.00007 2.03729 A10 2.10889 0.00000 0.00002 -0.00001 0.00002 2.10890 A11 2.08839 0.00000 0.00000 0.00002 0.00002 2.08841 A12 2.08591 -0.00001 -0.00003 -0.00001 -0.00003 2.08587 A13 2.08931 -0.00001 -0.00001 0.00000 -0.00001 2.08930 A14 2.09743 0.00000 -0.00002 0.00000 -0.00002 2.09741 A15 2.09644 0.00001 0.00002 0.00000 0.00003 2.09647 A16 2.09270 0.00000 -0.00002 0.00001 -0.00001 2.09269 A17 2.09572 0.00000 0.00000 -0.00001 -0.00001 2.09571 A18 2.09476 0.00000 0.00002 0.00000 0.00002 2.09478 A19 2.05256 -0.00001 -0.00009 0.00005 -0.00003 2.05253 A20 1.91305 0.00000 0.00014 0.00002 0.00015 1.91320 A21 1.93353 0.00002 -0.00006 0.00010 0.00005 1.93358 A22 1.98981 0.00000 -0.00018 -0.00013 -0.00031 1.98950 A23 1.85364 -0.00001 0.00037 -0.00006 0.00031 1.85396 A24 1.87442 0.00000 -0.00018 0.00004 -0.00014 1.87428 A25 1.89359 -0.00001 -0.00006 0.00003 -0.00003 1.89356 A26 1.99781 0.00001 0.00020 0.00010 0.00030 1.99811 A27 1.92928 -0.00001 0.00002 -0.00006 -0.00004 1.92924 A28 1.78394 -0.00003 -0.00028 -0.00003 -0.00030 1.78363 A29 1.88466 0.00000 -0.00007 -0.00001 -0.00009 1.88458 A30 1.90836 0.00002 0.00017 0.00009 0.00025 1.90862 A31 1.70056 0.00001 -0.00012 -0.00011 -0.00023 1.70033 A32 1.91406 0.00000 -0.00019 0.00000 -0.00019 1.91387 A33 1.87588 -0.00001 0.00009 0.00003 0.00012 1.87600 A34 3.78175 -0.00003 -0.00008 0.00007 -0.00001 3.78174 A35 4.16814 0.00000 0.00014 0.00006 0.00020 4.16834 D1 0.00107 0.00000 0.00033 -0.00007 0.00026 0.00133 D2 3.12315 0.00000 0.00035 0.00018 0.00053 3.12367 D3 3.13956 0.00000 0.00043 -0.00018 0.00025 3.13981 D4 -0.02155 0.00000 0.00044 0.00007 0.00052 -0.02104 D5 -0.00055 0.00000 0.00006 0.00003 0.00009 -0.00046 D6 3.13901 0.00000 0.00015 -0.00008 0.00008 3.13909 D7 -3.13903 0.00000 -0.00004 0.00013 0.00010 -3.13894 D8 0.00053 0.00000 0.00006 0.00003 0.00009 0.00061 D9 -0.00243 0.00000 -0.00052 0.00005 -0.00047 -0.00291 D10 -3.11421 0.00000 -0.00087 0.00024 -0.00063 -3.11484 D11 -3.12340 0.00000 -0.00054 -0.00022 -0.00076 -3.12416 D12 0.04800 0.00000 -0.00089 -0.00003 -0.00091 0.04709 D13 -1.39440 0.00000 -0.00055 -0.00099 -0.00155 -1.39595 D14 0.64552 0.00000 -0.00005 -0.00099 -0.00104 0.64448 D15 2.78731 0.00000 -0.00030 -0.00097 -0.00127 2.78604 D16 1.72685 0.00000 -0.00053 -0.00073 -0.00126 1.72559 D17 -2.51641 -0.00001 -0.00003 -0.00073 -0.00075 -2.51717 D18 -0.37463 -0.00001 -0.00027 -0.00071 -0.00098 -0.37561 D19 0.00334 0.00000 0.00033 0.00003 0.00035 0.00369 D20 -3.13618 0.00000 0.00029 0.00013 0.00043 -3.13575 D21 3.11716 0.00000 0.00065 -0.00015 0.00050 3.11766 D22 -0.02235 0.00000 0.00062 -0.00005 0.00057 -0.02178 D23 -0.26419 0.00001 0.00143 0.00072 0.00215 -0.26204 D24 1.86839 0.00001 0.00150 0.00073 0.00223 1.87062 D25 2.90644 0.00001 0.00109 0.00091 0.00200 2.90844 D26 -1.24416 0.00001 0.00116 0.00091 0.00208 -1.24209 D27 -0.00281 0.00000 0.00006 -0.00007 -0.00001 -0.00282 D28 3.14103 0.00000 -0.00001 0.00015 0.00013 3.14116 D29 3.13671 0.00000 0.00010 -0.00018 -0.00008 3.13662 D30 -0.00264 0.00000 0.00002 0.00004 0.00006 -0.00259 D31 0.00140 0.00000 -0.00026 0.00005 -0.00021 0.00119 D32 -3.13816 0.00000 -0.00035 0.00015 -0.00020 -3.13836 D33 3.14075 0.00000 -0.00018 -0.00017 -0.00035 3.14040 D34 0.00119 0.00000 -0.00027 -0.00007 -0.00034 0.00085 D35 0.87412 -0.00001 -0.00085 -0.00061 -0.00146 0.87266 D36 2.98917 -0.00002 -0.00099 -0.00067 -0.00166 2.98751 D37 -1.28258 -0.00001 -0.00096 -0.00059 -0.00155 -1.28413 D38 -1.06406 0.00001 -0.00014 -0.00005 -0.00019 -1.06426 D39 0.88394 0.00000 -0.00014 -0.00007 -0.00022 0.88373 D40 0.76916 0.00002 0.00076 0.00068 0.00144 0.77060 D41 -1.20982 0.00001 0.00098 0.00072 0.00170 -1.20811 D42 -1.35381 0.00001 0.00083 0.00071 0.00154 -1.35227 D43 2.95040 0.00001 0.00106 0.00075 0.00181 2.95220 D44 2.93262 0.00003 0.00052 0.00074 0.00126 2.93388 D45 0.95364 0.00003 0.00074 0.00078 0.00153 0.95517 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004345 0.001800 NO RMS Displacement 0.001202 0.001200 NO Predicted change in Energy=-1.272081D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266366 -1.485997 -0.006533 2 6 0 -0.861893 -1.596448 0.021967 3 6 0 -0.084264 -0.428185 0.081664 4 6 0 -0.718673 0.826692 0.108276 5 6 0 -2.108375 0.925093 0.080584 6 6 0 -2.885278 -0.238128 0.022152 7 1 0 -2.876053 -2.386877 -0.054492 8 1 0 -0.116902 1.734419 0.149056 9 1 0 -2.588103 1.901673 0.102014 10 1 0 -3.971479 -0.167084 -0.002744 11 8 0 2.013987 -1.694931 0.356187 12 6 0 -0.273451 -2.965979 0.012057 13 1 0 -0.315602 -3.396938 1.033570 14 1 0 -0.865704 -3.643944 -0.634789 15 6 0 1.420910 -0.425955 0.082988 16 1 0 1.833560 0.206319 0.898071 17 1 0 1.811335 -0.067986 -0.894715 18 8 0 1.490867 -2.702405 -1.960155 19 16 0 1.465907 -3.021472 -0.531342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409098 0.000000 3 C 2.426585 1.404674 0.000000 4 C 2.785152 2.428903 1.406378 0.000000 5 C 2.417831 2.813418 2.434828 1.393457 0.000000 6 C 1.393217 2.437031 2.808085 2.415666 1.400027 7 H 1.088853 2.165056 3.413077 3.873991 3.402458 8 H 3.874982 3.415528 2.163900 1.089843 2.150735 9 H 3.404645 3.901674 3.420214 2.156477 1.088259 10 H 2.155680 3.422458 3.896888 3.403038 2.161238 11 O 4.300772 2.896910 2.466306 3.726590 4.892275 12 C 2.482419 1.490630 2.545788 3.819927 4.302568 13 H 2.922155 2.136244 3.126202 4.342544 4.775162 14 H 2.648262 2.150252 3.386009 4.534352 4.788746 15 C 3.837669 2.566118 1.505176 2.479431 3.779046 16 H 4.526769 3.359017 2.178799 2.742723 4.089472 17 H 4.407638 3.212888 2.162488 2.864852 4.159512 18 O 4.406028 3.269163 3.438334 4.649193 5.502536 19 S 4.069763 2.784869 3.082847 4.471003 5.359601 6 7 8 9 10 6 C 0.000000 7 H 2.150135 0.000000 8 H 3.401610 4.963811 0.000000 9 H 2.161814 4.301054 2.477301 0.000000 10 H 1.088806 2.475907 4.300758 2.490875 0.000000 11 O 5.122173 4.955798 4.042776 5.846315 6.187806 12 C 3.776628 2.667082 4.704999 5.390709 4.637827 13 H 4.195746 2.959731 5.210822 5.840149 4.987117 14 H 4.013706 2.440997 5.486520 5.853495 4.704665 15 C 4.310712 4.725252 2.652630 4.635774 5.399279 16 H 4.819980 5.460082 2.588516 4.801983 5.886372 17 H 4.788295 5.296682 2.838348 4.922203 5.852039 18 O 5.399338 4.775050 5.169052 6.487532 6.332182 19 S 5.194822 4.413923 5.058332 6.408861 6.163774 11 12 13 14 15 11 O 0.000000 12 C 2.639387 0.000000 13 H 2.963555 1.109501 0.000000 14 H 3.615702 1.108516 1.773991 0.000000 15 C 1.427123 3.054114 3.570129 4.012388 0.000000 16 H 1.985181 3.909987 4.197704 4.945726 1.111041 17 H 2.062226 3.683332 4.395915 4.474547 1.111970 18 O 2.579554 2.659306 3.564842 2.862955 3.059665 19 S 1.687546 1.823109 2.400770 2.415487 2.667609 16 17 18 19 16 H 0.000000 17 H 1.813786 0.000000 18 O 4.092380 2.859725 0.000000 19 S 3.549229 2.995738 1.464218 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.723929 -1.444076 -0.121281 2 6 0 0.562103 -0.654434 -0.231649 3 6 0 0.665764 0.739442 -0.092099 4 6 0 1.922109 1.319951 0.157912 5 6 0 3.065242 0.530256 0.264464 6 6 0 2.964245 -0.859105 0.124643 7 1 0 1.651552 -2.525407 -0.226575 8 1 0 2.003685 2.400739 0.271934 9 1 0 4.032124 0.990796 0.457722 10 1 0 3.853685 -1.481294 0.209947 11 8 0 -1.696933 1.096900 -0.702470 12 6 0 -0.724655 -1.349993 -0.518757 13 1 0 -0.791381 -1.577486 -1.602632 14 1 0 -0.770119 -2.325474 0.005816 15 6 0 -0.511335 1.675213 -0.157867 16 1 0 -0.326435 2.525661 -0.848491 17 1 0 -0.754418 2.067993 0.853622 18 8 0 -2.255878 -0.306336 1.388609 19 16 0 -2.205038 -0.383973 -0.072666 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1589577 0.7342785 0.6130543 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 343.0269077803 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 -0.000081 -0.000054 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) = -0.780057110614E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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 -0.000013164 0.000006016 -0.000000345 2 6 0.000005517 0.000022783 -0.000017542 3 6 -0.000010043 -0.000042034 -0.000000798 4 6 0.000001400 0.000008610 -0.000000473 5 6 0.000003358 0.000004020 -0.000007463 6 6 -0.000001510 -0.000003137 0.000005249 7 1 0.000000868 0.000002263 -0.000004588 8 1 -0.000001134 0.000000990 0.000006368 9 1 0.000000821 -0.000000834 0.000003869 10 1 0.000001236 -0.000000642 -0.000002069 11 8 -0.000034511 -0.000078777 -0.000047643 12 6 0.000102363 0.000027794 -0.000059877 13 1 -0.000014595 -0.000004947 0.000018605 14 1 0.000010096 -0.000036039 0.000040463 15 6 0.000027504 0.000032026 0.000010186 16 1 -0.000011362 -0.000019223 -0.000009229 17 1 -0.000004778 -0.000005357 0.000013337 18 8 -0.000005611 0.000003711 -0.000020252 19 16 -0.000056455 0.000082778 0.000072202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102363 RMS 0.000029546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091058 RMS 0.000015789 Search for a local minimum. Step number 24 out of a maximum of 110 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 14 15 16 17 18 19 20 21 22 23 24 DE= -2.23D-07 DEPred=-1.27D-07 R= 1.75D+00 Trust test= 1.75D+00 RLast= 7.27D-03 DXMaxT set to 1.57D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00194 0.00386 0.01221 0.01517 0.01755 Eigenvalues --- 0.02138 0.02154 0.02156 0.02157 0.02174 Eigenvalues --- 0.02275 0.04540 0.05359 0.05860 0.06763 Eigenvalues --- 0.08637 0.10334 0.11026 0.12275 0.13454 Eigenvalues --- 0.13859 0.15984 0.16007 0.16020 0.16052 Eigenvalues --- 0.18724 0.21776 0.21999 0.22541 0.23720 Eigenvalues --- 0.24456 0.24498 0.31179 0.33263 0.33712 Eigenvalues --- 0.33716 0.33741 0.33788 0.35282 0.36927 Eigenvalues --- 0.38005 0.39352 0.40285 0.43653 0.44251 Eigenvalues --- 0.46439 0.46889 0.48336 0.50677 0.53531 Eigenvalues --- 0.59950 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.22249286D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.97632 -0.82776 -0.30177 0.14792 0.00528 Iteration 1 RMS(Cart)= 0.00181784 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66281 0.00001 -0.00002 0.00001 0.00000 2.66280 R2 2.63280 0.00000 0.00001 0.00002 0.00003 2.63283 R3 2.05763 0.00000 0.00001 0.00000 0.00001 2.05764 R4 2.65445 -0.00002 -0.00007 0.00000 -0.00006 2.65438 R5 2.81688 0.00002 -0.00003 -0.00001 -0.00005 2.81684 R6 2.65767 0.00001 0.00001 0.00001 0.00002 2.65769 R7 2.84437 0.00000 0.00002 0.00003 0.00005 2.84442 R8 2.63325 0.00000 0.00000 0.00001 0.00001 2.63326 R9 2.05951 0.00000 0.00002 0.00000 0.00002 2.05953 R10 2.64567 0.00000 -0.00003 0.00003 0.00000 2.64567 R11 2.05651 0.00000 0.00000 0.00000 0.00001 2.05652 R12 2.05755 0.00000 -0.00001 0.00001 0.00000 2.05755 R13 2.69687 -0.00001 0.00012 -0.00002 0.00011 2.69698 R14 3.18900 -0.00009 0.00017 0.00003 0.00020 3.18920 R15 2.09665 0.00002 -0.00011 0.00000 -0.00010 2.09655 R16 2.09479 -0.00001 -0.00013 -0.00002 -0.00015 2.09464 R17 3.44518 -0.00008 0.00025 -0.00001 0.00023 3.44541 R18 2.09956 -0.00002 -0.00017 0.00001 -0.00016 2.09940 R19 2.10132 -0.00002 -0.00004 -0.00002 -0.00005 2.10127 R20 2.76697 0.00002 -0.00006 0.00001 -0.00005 2.76692 A1 2.10897 0.00000 0.00001 -0.00002 -0.00001 2.10896 A2 2.08764 0.00000 0.00002 0.00000 0.00002 2.08766 A3 2.08658 0.00000 -0.00003 0.00002 -0.00001 2.08657 A4 2.07997 0.00000 0.00002 0.00002 0.00003 2.08000 A5 2.05482 0.00002 0.00010 0.00007 0.00017 2.05499 A6 2.14823 -0.00002 -0.00011 -0.00009 -0.00020 2.14802 A7 2.08654 0.00001 -0.00002 0.00000 -0.00002 2.08652 A8 2.15900 0.00000 0.00010 0.00006 0.00016 2.15916 A9 2.03729 -0.00001 -0.00008 -0.00005 -0.00013 2.03716 A10 2.10890 0.00000 0.00002 0.00000 0.00001 2.10892 A11 2.08841 0.00000 0.00002 0.00000 0.00002 2.08843 A12 2.08587 0.00000 -0.00004 0.00001 -0.00003 2.08584 A13 2.08930 0.00000 -0.00001 0.00000 0.00000 2.08930 A14 2.09741 0.00000 -0.00002 0.00000 -0.00003 2.09739 A15 2.09647 0.00000 0.00003 0.00000 0.00003 2.09650 A16 2.09269 0.00000 -0.00001 0.00000 -0.00002 2.09267 A17 2.09571 0.00000 -0.00001 0.00000 -0.00001 2.09570 A18 2.09478 0.00000 0.00003 0.00000 0.00002 2.09480 A19 2.05253 0.00001 -0.00007 0.00015 0.00008 2.05261 A20 1.91320 -0.00001 0.00017 0.00002 0.00019 1.91339 A21 1.93358 0.00002 0.00007 0.00012 0.00019 1.93377 A22 1.98950 0.00000 -0.00033 -0.00020 -0.00053 1.98896 A23 1.85396 -0.00002 0.00032 -0.00007 0.00025 1.85421 A24 1.87428 0.00001 -0.00016 0.00007 -0.00009 1.87419 A25 1.89356 -0.00001 -0.00003 0.00007 0.00004 1.89360 A26 1.99811 -0.00001 0.00028 0.00012 0.00040 1.99851 A27 1.92924 0.00000 -0.00004 -0.00003 -0.00007 1.92917 A28 1.78363 0.00000 -0.00037 0.00001 -0.00036 1.78327 A29 1.88458 0.00000 -0.00007 -0.00008 -0.00015 1.88442 A30 1.90862 0.00001 0.00031 0.00002 0.00033 1.90894 A31 1.70033 0.00001 -0.00026 -0.00012 -0.00038 1.69995 A32 1.91387 0.00002 -0.00018 0.00005 -0.00013 1.91374 A33 1.87600 -0.00001 0.00012 0.00006 0.00017 1.87617 A34 3.78174 -0.00001 -0.00010 0.00013 0.00003 3.78177 A35 4.16834 0.00000 0.00022 -0.00001 0.00021 4.16854 D1 0.00133 0.00000 0.00030 -0.00005 0.00026 0.00159 D2 3.12367 -0.00001 0.00051 -0.00016 0.00034 3.12402 D3 3.13981 0.00000 0.00029 0.00002 0.00031 3.14012 D4 -0.02104 -0.00001 0.00050 -0.00010 0.00040 -0.02063 D5 -0.00046 0.00000 0.00009 0.00001 0.00010 -0.00036 D6 3.13909 0.00000 0.00008 0.00007 0.00015 3.13924 D7 -3.13894 0.00000 0.00010 -0.00006 0.00004 -3.13890 D8 0.00061 0.00000 0.00009 0.00000 0.00009 0.00070 D9 -0.00291 0.00000 -0.00053 0.00006 -0.00047 -0.00338 D10 -3.11484 0.00000 -0.00071 -0.00002 -0.00072 -3.11556 D11 -3.12416 0.00001 -0.00075 0.00018 -0.00057 -3.12473 D12 0.04709 0.00001 -0.00093 0.00011 -0.00082 0.04627 D13 -1.39595 0.00001 -0.00155 -0.00102 -0.00257 -1.39852 D14 0.64448 -0.00001 -0.00101 -0.00103 -0.00204 0.64244 D15 2.78604 -0.00001 -0.00124 -0.00099 -0.00223 2.78380 D16 1.72559 0.00000 -0.00133 -0.00115 -0.00248 1.72311 D17 -2.51717 -0.00002 -0.00079 -0.00115 -0.00195 -2.51911 D18 -0.37561 -0.00001 -0.00103 -0.00111 -0.00214 -0.37775 D19 0.00369 0.00000 0.00037 -0.00003 0.00034 0.00403 D20 -3.13575 -0.00001 0.00044 -0.00010 0.00034 -3.13541 D21 3.11766 0.00000 0.00054 0.00004 0.00058 3.11823 D22 -0.02178 0.00000 0.00061 -0.00003 0.00057 -0.02121 D23 -0.26204 0.00001 0.00216 0.00101 0.00317 -0.25887 D24 1.87062 0.00000 0.00223 0.00098 0.00321 1.87382 D25 2.90844 0.00001 0.00198 0.00094 0.00292 2.91136 D26 -1.24209 0.00000 0.00205 0.00091 0.00296 -1.23913 D27 -0.00282 0.00000 0.00003 -0.00001 0.00002 -0.00280 D28 3.14116 0.00000 0.00012 -0.00008 0.00005 3.14120 D29 3.13662 0.00000 -0.00004 0.00006 0.00002 3.13664 D30 -0.00259 0.00000 0.00005 -0.00001 0.00005 -0.00254 D31 0.00119 0.00000 -0.00025 0.00002 -0.00024 0.00095 D32 -3.13836 0.00000 -0.00025 -0.00004 -0.00029 -3.13865 D33 3.14040 0.00000 -0.00035 0.00009 -0.00026 3.14013 D34 0.00085 0.00000 -0.00034 0.00003 -0.00031 0.00053 D35 0.87266 -0.00001 -0.00139 -0.00097 -0.00237 0.87029 D36 2.98751 -0.00001 -0.00161 -0.00096 -0.00257 2.98493 D37 -1.28413 0.00000 -0.00147 -0.00096 -0.00244 -1.28657 D38 -1.06426 -0.00001 -0.00030 0.00001 -0.00029 -1.06455 D39 0.88373 -0.00001 -0.00034 0.00004 -0.00031 0.88342 D40 0.77060 0.00001 0.00154 0.00096 0.00249 0.77310 D41 -1.20811 -0.00001 0.00181 0.00094 0.00274 -1.20537 D42 -1.35227 0.00002 0.00165 0.00101 0.00266 -1.34960 D43 2.95220 0.00000 0.00192 0.00099 0.00291 2.95512 D44 2.93388 0.00004 0.00137 0.00102 0.00239 2.93627 D45 0.95517 0.00002 0.00164 0.00100 0.00264 0.95781 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006264 0.001800 NO RMS Displacement 0.001818 0.001200 NO Predicted change in Energy=-1.757692D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266345 -1.486159 -0.006351 2 6 0 -0.861884 -1.596690 0.022352 3 6 0 -0.084168 -0.428516 0.081827 4 6 0 -0.718474 0.826447 0.107446 5 6 0 -2.108167 0.924971 0.079391 6 6 0 -2.885172 -0.238213 0.021613 7 1 0 -2.876110 -2.387014 -0.053844 8 1 0 -0.116645 1.734170 0.147736 9 1 0 -2.587774 1.901631 0.100011 10 1 0 -3.971369 -0.167113 -0.003294 11 8 0 2.014493 -1.695695 0.354670 12 6 0 -0.273302 -2.966137 0.012777 13 1 0 -0.313029 -3.396023 1.034781 14 1 0 -0.866425 -3.644921 -0.632273 15 6 0 1.421030 -0.426240 0.084250 16 1 0 1.832887 0.203748 0.901386 17 1 0 1.812070 -0.065780 -0.892260 18 8 0 1.487682 -2.699563 -1.962343 19 16 0 1.465125 -3.021035 -0.534057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409096 0.000000 3 C 2.426578 1.404640 0.000000 4 C 2.785139 2.428868 1.406390 0.000000 5 C 2.417833 2.813405 2.434852 1.393463 0.000000 6 C 1.393233 2.437038 2.808108 2.415667 1.400026 7 H 1.088857 2.165069 3.413073 3.873982 3.402459 8 H 3.874980 3.415513 2.163933 1.089855 2.150728 9 H 3.404666 3.901663 3.420228 2.156468 1.088262 10 H 2.155689 3.422461 3.896911 3.403050 2.161251 11 O 4.301141 2.897202 2.466690 3.727120 4.892850 12 C 2.482523 1.490606 2.545596 3.819794 4.302544 13 H 2.923523 2.136318 3.125156 4.342072 4.775592 14 H 2.647982 2.150303 3.386315 4.534556 4.788768 15 C 3.837756 2.566220 1.505201 2.479363 3.779024 16 H 4.525868 3.357987 2.178654 2.743636 4.089956 17 H 4.408603 3.214068 2.162438 2.863413 4.158599 18 O 4.403518 3.267385 3.436131 4.645847 5.498732 19 S 4.069176 2.784479 3.082333 4.470207 5.358703 6 7 8 9 10 6 C 0.000000 7 H 2.150144 0.000000 8 H 3.401609 4.963813 0.000000 9 H 2.161834 4.301079 2.477256 0.000000 10 H 1.088806 2.475905 4.300766 2.490926 0.000000 11 O 5.122685 4.956087 4.043333 5.846919 6.188315 12 C 3.776707 2.667290 4.704853 5.390691 4.637940 13 H 4.196927 2.961856 5.210019 5.840668 4.988679 14 H 4.013548 2.440440 5.486821 5.853505 4.704406 15 C 4.310761 4.725370 2.652517 4.635703 5.399331 16 H 4.819690 5.458862 2.590532 4.802838 5.886032 17 H 4.788421 5.298122 2.835728 4.920765 5.852238 18 O 5.395941 4.773127 5.165684 6.483335 6.328698 19 S 5.194031 4.413493 5.057550 6.407860 6.162958 11 12 13 14 15 11 O 0.000000 12 C 2.639112 0.000000 13 H 2.961591 1.109447 0.000000 14 H 3.615691 1.108437 1.774054 0.000000 15 C 1.427179 3.054004 3.567924 4.013198 0.000000 16 H 1.984884 3.908175 4.192983 4.944760 1.110956 17 H 2.062143 3.685097 4.395458 4.477966 1.111942 18 O 2.579501 2.659554 3.565161 2.864369 3.059572 19 S 1.687651 1.823231 2.400772 2.415576 2.667809 16 17 18 19 16 H 0.000000 17 H 1.813903 0.000000 18 O 4.092594 2.861314 0.000000 19 S 3.548940 2.997034 1.464190 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.723734 -1.443903 -0.122087 2 6 0 0.561883 -0.654351 -0.232809 3 6 0 0.665294 0.739474 -0.092909 4 6 0 1.921380 1.320020 0.158376 5 6 0 3.064541 0.530426 0.265444 6 6 0 2.963843 -0.858877 0.124842 7 1 0 1.651578 -2.525197 -0.227947 8 1 0 2.002759 2.400772 0.272994 9 1 0 4.031192 0.991025 0.459730 10 1 0 3.853326 -1.480987 0.210272 11 8 0 -1.698151 1.096578 -0.702142 12 6 0 -0.724794 -1.349748 -0.520541 13 1 0 -0.792485 -1.574743 -1.604823 14 1 0 -0.769839 -2.326224 0.002047 15 6 0 -0.511658 1.675386 -0.159873 16 1 0 -0.327103 2.523916 -0.852810 17 1 0 -0.753743 2.070519 0.850908 18 8 0 -2.252461 -0.306474 1.390229 19 16 0 -2.204758 -0.384405 -0.071108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1579719 0.7345340 0.6133299 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 343.0376328692 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000126 -0.000067 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) = -0.780059744204E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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 -0.000020765 0.000015128 -0.000001988 2 6 -0.000019665 0.000004478 -0.000012391 3 6 0.000013040 -0.000016117 0.000008645 4 6 -0.000001192 0.000015349 0.000002528 5 6 0.000013286 0.000004388 -0.000010275 6 6 0.000005253 -0.000019430 0.000009698 7 1 0.000004837 0.000003434 -0.000008780 8 1 -0.000001758 -0.000005763 0.000008681 9 1 -0.000000656 -0.000003943 0.000006640 10 1 0.000003086 0.000000496 -0.000007070 11 8 -0.000074875 -0.000099233 -0.000080442 12 6 0.000168807 0.000042611 -0.000079535 13 1 -0.000029149 -0.000013897 0.000033827 14 1 -0.000006257 -0.000052410 0.000038408 15 6 0.000018474 -0.000026674 0.000008278 16 1 0.000001411 0.000038574 0.000010062 17 1 0.000007013 -0.000004116 0.000011160 18 8 -0.000005767 -0.000012564 -0.000033735 19 16 -0.000075122 0.000129691 0.000096289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168807 RMS 0.000042734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117698 RMS 0.000021997 Search for a local minimum. Step number 25 out of a maximum of 110 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 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.63D-07 DEPred=-1.76D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.15D-02 DXMaxT set to 1.57D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00105 0.00391 0.01259 0.01515 0.01726 Eigenvalues --- 0.02134 0.02151 0.02154 0.02156 0.02169 Eigenvalues --- 0.02284 0.04533 0.05249 0.05866 0.06570 Eigenvalues --- 0.08269 0.10334 0.10771 0.12249 0.13718 Eigenvalues --- 0.14078 0.15998 0.16006 0.16023 0.16052 Eigenvalues --- 0.18977 0.21991 0.22021 0.22548 0.23651 Eigenvalues --- 0.24386 0.24990 0.28687 0.33027 0.33710 Eigenvalues --- 0.33716 0.33738 0.33779 0.35313 0.36962 Eigenvalues --- 0.38028 0.39332 0.40354 0.43935 0.44180 Eigenvalues --- 0.46113 0.46682 0.49256 0.53426 0.56907 Eigenvalues --- 0.63286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-7.80609959D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.41561 -3.43670 0.38834 0.86425 -0.23151 Iteration 1 RMS(Cart)= 0.00356570 RMS(Int)= 0.00000736 Iteration 2 RMS(Cart)= 0.00000912 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66280 0.00000 0.00002 -0.00004 -0.00002 2.66278 R2 2.63283 -0.00002 0.00005 -0.00006 -0.00001 2.63282 R3 2.05764 -0.00001 0.00000 -0.00001 -0.00001 2.05763 R4 2.65438 0.00000 -0.00010 0.00000 -0.00010 2.65428 R5 2.81684 0.00002 -0.00009 0.00000 -0.00009 2.81675 R6 2.65769 0.00000 0.00005 -0.00001 0.00004 2.65773 R7 2.84442 -0.00001 0.00012 -0.00003 0.00009 2.84451 R8 2.63326 -0.00001 0.00001 -0.00003 -0.00002 2.63325 R9 2.05953 -0.00001 0.00002 -0.00001 0.00001 2.05954 R10 2.64567 0.00001 0.00004 -0.00005 -0.00001 2.64566 R11 2.05652 0.00000 0.00001 -0.00001 0.00000 2.05652 R12 2.05755 0.00000 0.00001 -0.00002 -0.00001 2.05754 R13 2.69698 -0.00003 0.00012 -0.00005 0.00007 2.69705 R14 3.18920 -0.00012 0.00010 -0.00001 0.00008 3.18928 R15 2.09655 0.00004 -0.00005 0.00000 -0.00005 2.09650 R16 2.09464 0.00001 -0.00018 -0.00003 -0.00022 2.09443 R17 3.44541 -0.00012 0.00002 0.00007 0.00009 3.44550 R18 2.09940 0.00003 -0.00023 0.00004 -0.00019 2.09921 R19 2.10127 -0.00001 -0.00012 0.00003 -0.00009 2.10117 R20 2.76692 0.00003 -0.00003 -0.00006 -0.00009 2.76683 A1 2.10896 0.00000 -0.00003 -0.00001 -0.00004 2.10892 A2 2.08766 0.00000 0.00002 0.00000 0.00002 2.08768 A3 2.08657 0.00000 0.00001 0.00001 0.00002 2.08658 A4 2.08000 0.00000 0.00006 0.00002 0.00008 2.08008 A5 2.05499 0.00002 0.00029 0.00011 0.00040 2.05540 A6 2.14802 -0.00002 -0.00034 -0.00013 -0.00048 2.14754 A7 2.08652 0.00000 -0.00002 -0.00002 -0.00004 2.08648 A8 2.15916 0.00000 0.00024 0.00003 0.00027 2.15943 A9 2.03716 0.00000 -0.00022 -0.00001 -0.00023 2.03693 A10 2.10892 -0.00001 0.00001 -0.00001 -0.00001 2.10891 A11 2.08843 0.00000 0.00003 0.00001 0.00004 2.08846 A12 2.08584 0.00001 -0.00003 0.00000 -0.00003 2.08581 A13 2.08930 0.00000 0.00000 0.00002 0.00001 2.08931 A14 2.09739 0.00000 -0.00003 0.00000 -0.00002 2.09736 A15 2.09650 0.00000 0.00003 -0.00002 0.00001 2.09651 A16 2.09267 0.00000 -0.00001 0.00001 -0.00001 2.09267 A17 2.09570 0.00000 -0.00001 0.00000 -0.00001 2.09570 A18 2.09480 0.00000 0.00002 -0.00001 0.00001 2.09482 A19 2.05261 0.00004 0.00041 0.00010 0.00051 2.05312 A20 1.91339 -0.00002 0.00020 0.00001 0.00021 1.91360 A21 1.93377 0.00003 0.00041 0.00016 0.00057 1.93434 A22 1.98896 0.00000 -0.00076 -0.00028 -0.00104 1.98792 A23 1.85421 -0.00003 -0.00005 0.00002 -0.00003 1.85418 A24 1.87419 0.00003 0.00006 0.00001 0.00008 1.87427 A25 1.89360 -0.00001 0.00016 0.00010 0.00026 1.89386 A26 1.99851 -0.00003 0.00054 0.00017 0.00071 1.99921 A27 1.92917 0.00001 -0.00015 -0.00003 -0.00018 1.92899 A28 1.78327 0.00004 -0.00040 0.00004 -0.00036 1.78291 A29 1.88442 0.00000 -0.00024 -0.00009 -0.00033 1.88410 A30 1.90894 -0.00001 0.00048 -0.00009 0.00039 1.90933 A31 1.69995 0.00001 -0.00049 -0.00023 -0.00073 1.69922 A32 1.91374 0.00003 0.00006 0.00014 0.00021 1.91394 A33 1.87617 0.00000 0.00018 0.00011 0.00029 1.87646 A34 3.78177 0.00001 0.00014 0.00022 0.00035 3.78212 A35 4.16854 0.00000 0.00025 -0.00010 0.00015 4.16869 D1 0.00159 0.00000 0.00008 -0.00008 0.00000 0.00159 D2 3.12402 -0.00001 0.00008 -0.00005 0.00003 3.12405 D3 3.14012 0.00000 0.00018 -0.00020 -0.00002 3.14010 D4 -0.02063 -0.00001 0.00019 -0.00017 0.00001 -0.02062 D5 -0.00036 0.00000 0.00011 -0.00002 0.00009 -0.00027 D6 3.13924 0.00000 0.00022 -0.00014 0.00008 3.13932 D7 -3.13890 0.00000 0.00001 0.00011 0.00012 -3.13878 D8 0.00070 0.00000 0.00012 -0.00001 0.00010 0.00081 D9 -0.00338 0.00001 -0.00024 0.00012 -0.00012 -0.00350 D10 -3.11556 0.00001 -0.00050 0.00030 -0.00019 -3.11576 D11 -3.12473 0.00002 -0.00025 0.00009 -0.00016 -3.12490 D12 0.04627 0.00001 -0.00051 0.00027 -0.00024 0.04603 D13 -1.39852 0.00001 -0.00405 -0.00170 -0.00575 -1.40427 D14 0.64244 -0.00002 -0.00374 -0.00158 -0.00532 0.63712 D15 2.78380 -0.00001 -0.00377 -0.00154 -0.00530 2.77850 D16 1.72311 0.00000 -0.00404 -0.00167 -0.00571 1.71740 D17 -2.51911 -0.00003 -0.00373 -0.00155 -0.00528 -2.52439 D18 -0.37775 -0.00002 -0.00376 -0.00151 -0.00526 -0.38302 D19 0.00403 -0.00001 0.00022 -0.00008 0.00015 0.00417 D20 -3.13541 -0.00001 0.00013 0.00006 0.00019 -3.13522 D21 3.11823 -0.00001 0.00047 -0.00025 0.00022 3.11846 D22 -0.02121 -0.00001 0.00037 -0.00011 0.00027 -0.02094 D23 -0.25887 0.00001 0.00456 0.00107 0.00564 -0.25323 D24 1.87382 0.00000 0.00452 0.00106 0.00558 1.87940 D25 2.91136 0.00001 0.00431 0.00125 0.00556 2.91693 D26 -1.23913 0.00000 0.00427 0.00124 0.00551 -1.23362 D27 -0.00280 0.00000 -0.00003 -0.00002 -0.00005 -0.00285 D28 3.14120 0.00000 -0.00002 0.00008 0.00006 3.14126 D29 3.13664 0.00000 0.00006 -0.00016 -0.00009 3.13655 D30 -0.00254 0.00000 0.00007 -0.00006 0.00002 -0.00252 D31 0.00095 0.00000 -0.00013 0.00006 -0.00007 0.00088 D32 -3.13865 0.00000 -0.00024 0.00019 -0.00006 -3.13871 D33 3.14013 0.00001 -0.00015 -0.00003 -0.00018 3.13995 D34 0.00053 0.00001 -0.00025 0.00009 -0.00017 0.00037 D35 0.87029 -0.00001 -0.00390 -0.00097 -0.00487 0.86543 D36 2.98493 -0.00001 -0.00415 -0.00087 -0.00502 2.97992 D37 -1.28657 0.00000 -0.00389 -0.00098 -0.00487 -1.29144 D38 -1.06455 -0.00002 -0.00007 -0.00016 -0.00023 -1.06477 D39 0.88342 -0.00001 -0.00007 -0.00011 -0.00017 0.88325 D40 0.77310 0.00001 0.00373 0.00133 0.00506 0.77815 D41 -1.20537 -0.00002 0.00381 0.00123 0.00505 -1.20032 D42 -1.34960 0.00002 0.00391 0.00149 0.00540 -1.34420 D43 2.95512 -0.00002 0.00400 0.00139 0.00539 2.96051 D44 2.93627 0.00004 0.00386 0.00141 0.00527 2.94154 D45 0.95781 0.00001 0.00394 0.00132 0.00526 0.96307 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.013247 0.001800 NO RMS Displacement 0.003566 0.001200 NO Predicted change in Energy=-4.479823D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266207 -1.486444 -0.006803 2 6 0 -0.861792 -1.597096 0.023063 3 6 0 -0.083947 -0.429067 0.082482 4 6 0 -0.718109 0.826018 0.106750 5 6 0 -2.107757 0.924705 0.077582 6 6 0 -2.884884 -0.238400 0.019970 7 1 0 -2.876041 -2.387246 -0.054282 8 1 0 -0.116212 1.733715 0.146818 9 1 0 -2.587225 1.901456 0.097105 10 1 0 -3.971049 -0.167178 -0.005749 11 8 0 2.015559 -1.697009 0.350941 12 6 0 -0.272803 -2.966325 0.014698 13 1 0 -0.307688 -3.393530 1.037973 14 1 0 -0.867871 -3.647415 -0.625918 15 6 0 1.421295 -0.426663 0.086341 16 1 0 1.832039 0.199174 0.907084 17 1 0 1.813019 -0.061369 -0.888041 18 8 0 1.480672 -2.695248 -1.966858 19 16 0 1.463425 -3.020211 -0.539338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409084 0.000000 3 C 2.426577 1.404587 0.000000 4 C 2.785136 2.428812 1.406410 0.000000 5 C 2.417822 2.813340 2.434857 1.393454 0.000000 6 C 1.393230 2.436999 2.808115 2.415664 1.400021 7 H 1.088852 2.165068 3.413057 3.873974 3.402451 8 H 3.874984 3.415480 2.163980 1.089863 2.150708 9 H 3.404660 3.901598 3.420227 2.156445 1.088261 10 H 2.155678 3.422422 3.896913 3.403045 2.161252 11 O 4.301842 2.897695 2.467321 3.728034 4.893859 12 C 2.482775 1.490559 2.545179 3.819507 4.302456 13 H 2.926488 2.136411 3.122669 4.340531 4.775956 14 H 2.647347 2.150586 3.387348 4.535508 4.789208 15 C 3.837901 2.566399 1.505249 2.479249 3.778953 16 H 4.524612 3.356308 2.178453 2.745308 4.091022 17 H 4.409932 3.216081 2.162313 2.860711 4.156591 18 O 4.397969 3.263872 3.432696 4.640452 5.491868 19 S 4.067701 2.783557 3.081403 4.468780 5.356892 6 7 8 9 10 6 C 0.000000 7 H 2.150147 0.000000 8 H 3.401599 4.963812 0.000000 9 H 2.161836 4.301081 2.477199 0.000000 10 H 1.088802 2.475904 4.300749 2.490942 0.000000 11 O 5.123615 4.956651 4.044254 5.847992 6.189273 12 C 3.776846 2.667759 4.704504 5.390606 4.638175 13 H 4.199180 2.966828 5.207635 5.841096 4.991885 14 H 4.013339 2.438758 5.488048 5.853965 4.703868 15 C 4.310804 4.725544 2.652324 4.635568 5.399370 16 H 4.819523 5.457089 2.593935 4.804552 5.885857 17 H 4.788122 5.300202 2.831111 4.917859 5.851929 18 O 5.389032 4.767994 5.160754 6.475910 6.321262 19 S 5.192214 4.412130 5.056271 6.405906 6.161009 11 12 13 14 15 11 O 0.000000 12 C 2.638337 0.000000 13 H 2.957647 1.109420 0.000000 14 H 3.615592 1.108323 1.773921 0.000000 15 C 1.427215 3.053683 3.563325 4.015076 0.000000 16 H 1.984562 3.904753 4.183669 4.943264 1.110856 17 H 2.061897 3.688409 4.394340 4.485042 1.111894 18 O 2.579686 2.659835 3.565788 2.867124 3.060331 19 S 1.687694 1.823279 2.400858 2.415745 2.668284 16 17 18 19 16 H 0.000000 17 H 1.814034 0.000000 18 O 4.093981 2.865592 0.000000 19 S 3.548585 2.999760 1.464143 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.722948 -1.443725 -0.123343 2 6 0 0.561337 -0.654010 -0.235267 3 6 0 0.664583 0.739692 -0.094563 4 6 0 1.920354 1.320035 0.158874 5 6 0 3.063311 0.530320 0.267096 6 6 0 2.962749 -0.858895 0.125570 7 1 0 1.650853 -2.524958 -0.229807 8 1 0 2.001651 2.400713 0.274310 9 1 0 4.029687 0.990768 0.463098 10 1 0 3.852081 -1.481098 0.211841 11 8 0 -1.700407 1.096638 -0.700442 12 6 0 -0.725268 -1.348595 -0.525040 13 1 0 -0.794519 -1.567764 -1.610389 14 1 0 -0.769752 -2.327761 -0.007708 15 6 0 -0.512015 1.676028 -0.162878 16 1 0 -0.328192 2.521483 -0.859597 17 1 0 -0.751770 2.075077 0.846867 18 8 0 -2.246049 -0.308255 1.393199 19 16 0 -2.204149 -0.384914 -0.068335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1559861 0.7350607 0.6138532 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 343.0583784189 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000222 -0.000240 -0.000080 Ang= -0.04 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) = -0.780065762179E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-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 -0.000019871 0.000008772 -0.000005964 2 6 -0.000053018 -0.000032264 -0.000010200 3 6 0.000053282 0.000030519 0.000015898 4 6 0.000005297 0.000020591 0.000003971 5 6 0.000017969 0.000013964 -0.000012238 6 6 -0.000001147 -0.000029602 0.000010764 7 1 0.000006516 0.000000691 -0.000008407 8 1 -0.000000771 -0.000011558 0.000009916 9 1 -0.000003035 -0.000003911 0.000010156 10 1 0.000000967 0.000001970 -0.000009158 11 8 -0.000096787 -0.000114160 -0.000102990 12 6 0.000201113 0.000038628 -0.000076173 13 1 -0.000033998 -0.000012498 0.000046591 14 1 -0.000026401 -0.000056643 0.000022612 15 6 -0.000015585 -0.000088930 0.000007662 16 1 0.000018630 0.000103885 0.000036486 17 1 0.000025458 -0.000000710 0.000002312 18 8 -0.000001645 -0.000025694 -0.000043154 19 16 -0.000076974 0.000156951 0.000101917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201113 RMS 0.000053743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124155 RMS 0.000027949 Search for a local minimum. Step number 26 out of a maximum of 110 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 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -6.02D-07 DEPred=-4.48D-08 R= 1.34D+01 Trust test= 1.34D+01 RLast= 2.33D-02 DXMaxT set to 1.57D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00041 0.00381 0.01179 0.01517 0.01680 Eigenvalues --- 0.02113 0.02154 0.02155 0.02156 0.02167 Eigenvalues --- 0.02296 0.04527 0.05210 0.05878 0.06470 Eigenvalues --- 0.08047 0.10333 0.10908 0.12268 0.13844 Eigenvalues --- 0.14149 0.16005 0.16011 0.16029 0.16058 Eigenvalues --- 0.18991 0.21995 0.22146 0.22612 0.23587 Eigenvalues --- 0.24370 0.24619 0.27180 0.33118 0.33709 Eigenvalues --- 0.33716 0.33738 0.33774 0.35455 0.37003 Eigenvalues --- 0.38105 0.39342 0.40429 0.43913 0.44132 Eigenvalues --- 0.45381 0.46983 0.49376 0.53124 0.58450 Eigenvalues --- 0.71819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.30241059D-07. DidBck=F Rises=F RFO-DIIS coefs: 5.92659 -8.72067 1.75595 3.37981 -1.34167 Iteration 1 RMS(Cart)= 0.01071980 RMS(Int)= 0.00006690 Iteration 2 RMS(Cart)= 0.00008327 RMS(Int)= 0.00001338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66278 0.00000 -0.00010 -0.00001 -0.00011 2.66267 R2 2.63282 -0.00001 -0.00013 0.00015 0.00002 2.63285 R3 2.05763 0.00000 -0.00006 0.00004 -0.00003 2.05761 R4 2.65428 0.00005 -0.00009 0.00014 0.00004 2.65432 R5 2.81675 0.00001 -0.00014 -0.00009 -0.00023 2.81652 R6 2.65773 0.00000 0.00006 0.00003 0.00009 2.65782 R7 2.84451 -0.00002 0.00016 -0.00008 0.00008 2.84459 R8 2.63325 0.00000 -0.00009 0.00009 0.00001 2.63325 R9 2.05954 -0.00001 -0.00003 0.00001 -0.00002 2.05952 R10 2.64566 0.00003 -0.00002 0.00011 0.00010 2.64575 R11 2.05652 0.00000 -0.00002 0.00003 0.00001 2.05653 R12 2.05754 0.00000 -0.00003 0.00004 0.00000 2.05754 R13 2.69705 -0.00003 -0.00023 0.00012 -0.00011 2.69694 R14 3.18928 -0.00012 -0.00012 -0.00019 -0.00030 3.18898 R15 2.09650 0.00005 0.00008 0.00003 0.00011 2.09661 R16 2.09443 0.00004 -0.00039 0.00003 -0.00036 2.09407 R17 3.44550 -0.00012 -0.00006 -0.00017 -0.00022 3.44527 R18 2.09921 0.00009 0.00005 0.00006 0.00011 2.09933 R19 2.10117 0.00001 -0.00008 0.00003 -0.00005 2.10113 R20 2.76683 0.00004 -0.00023 -0.00002 -0.00025 2.76658 A1 2.10892 -0.00001 -0.00017 -0.00002 -0.00020 2.10872 A2 2.08768 0.00000 0.00003 -0.00001 0.00002 2.08770 A3 2.08658 0.00001 0.00014 0.00004 0.00018 2.08676 A4 2.08008 0.00000 0.00025 0.00004 0.00029 2.08037 A5 2.05540 0.00002 0.00120 0.00009 0.00133 2.05673 A6 2.14754 -0.00002 -0.00146 -0.00013 -0.00163 2.14592 A7 2.08648 0.00000 -0.00013 -0.00002 -0.00014 2.08634 A8 2.15943 0.00000 0.00061 0.00002 0.00059 2.16002 A9 2.03693 0.00000 -0.00049 0.00000 -0.00046 2.03647 A10 2.10891 -0.00001 -0.00008 0.00001 -0.00008 2.10883 A11 2.08846 0.00000 0.00004 -0.00001 0.00003 2.08850 A12 2.08581 0.00001 0.00003 0.00001 0.00004 2.08585 A13 2.08931 0.00001 0.00010 0.00000 0.00010 2.08941 A14 2.09736 0.00000 0.00000 -0.00001 -0.00001 2.09735 A15 2.09651 -0.00001 -0.00009 0.00001 -0.00008 2.09642 A16 2.09267 0.00001 0.00003 -0.00001 0.00002 2.09269 A17 2.09570 0.00000 0.00001 0.00001 0.00002 2.09572 A18 2.09482 -0.00001 -0.00005 0.00000 -0.00005 2.09477 A19 2.05312 0.00005 0.00188 0.00026 0.00211 2.05523 A20 1.91360 -0.00003 0.00023 -0.00007 0.00018 1.91377 A21 1.93434 0.00002 0.00187 -0.00007 0.00181 1.93615 A22 1.98792 0.00000 -0.00301 -0.00010 -0.00316 1.98477 A23 1.85418 -0.00002 -0.00073 0.00015 -0.00059 1.85359 A24 1.87427 0.00003 0.00065 -0.00004 0.00063 1.87490 A25 1.89386 0.00000 0.00109 0.00014 0.00125 1.89511 A26 1.99921 -0.00004 0.00183 0.00021 0.00200 2.00121 A27 1.92899 0.00003 -0.00046 0.00012 -0.00033 1.92866 A28 1.78291 0.00008 0.00001 0.00014 0.00017 1.78308 A29 1.88410 -0.00001 -0.00104 -0.00028 -0.00131 1.88279 A30 1.90933 -0.00003 0.00011 -0.00002 0.00009 1.90943 A31 1.69922 0.00001 -0.00212 -0.00008 -0.00225 1.69697 A32 1.91394 0.00003 0.00131 0.00016 0.00148 1.91542 A33 1.87646 0.00001 0.00087 0.00012 0.00099 1.87745 A34 3.78212 0.00004 0.00184 0.00034 0.00216 3.78429 A35 4.16869 -0.00001 -0.00040 0.00003 -0.00037 4.16832 D1 0.00159 0.00000 -0.00082 -0.00014 -0.00096 0.00063 D2 3.12405 -0.00001 -0.00148 0.00014 -0.00135 3.12271 D3 3.14010 -0.00001 -0.00098 0.00006 -0.00091 3.13919 D4 -0.02062 -0.00001 -0.00164 0.00034 -0.00130 -0.02192 D5 -0.00027 0.00000 0.00002 0.00008 0.00011 -0.00016 D6 3.13932 0.00000 -0.00012 0.00018 0.00006 3.13937 D7 -3.13878 0.00000 0.00018 -0.00012 0.00006 -3.13872 D8 0.00081 0.00000 0.00003 -0.00003 0.00001 0.00081 D9 -0.00350 0.00001 0.00111 0.00001 0.00112 -0.00238 D10 -3.11576 0.00001 0.00149 -0.00009 0.00140 -3.11436 D11 -3.12490 0.00002 0.00177 -0.00028 0.00149 -3.12341 D12 0.04603 0.00002 0.00215 -0.00038 0.00177 0.04780 D13 -1.40427 0.00001 -0.01709 -0.00131 -0.01840 -1.42267 D14 0.63712 -0.00002 -0.01673 -0.00121 -0.01793 0.61919 D15 2.77850 -0.00001 -0.01607 -0.00115 -0.01721 2.76129 D16 1.71740 0.00000 -0.01776 -0.00102 -0.01878 1.69862 D17 -2.52439 -0.00003 -0.01740 -0.00092 -0.01831 -2.54270 D18 -0.38302 -0.00002 -0.01674 -0.00086 -0.01759 -0.40061 D19 0.00417 -0.00001 -0.00062 0.00018 -0.00044 0.00374 D20 -3.13522 -0.00001 -0.00050 0.00005 -0.00044 -3.13567 D21 3.11846 -0.00001 -0.00095 0.00027 -0.00068 3.11777 D22 -0.02094 -0.00001 -0.00083 0.00015 -0.00069 -0.02163 D23 -0.25323 0.00002 0.01408 0.00158 0.01566 -0.23757 D24 1.87940 -0.00001 0.01368 0.00146 0.01514 1.89454 D25 2.91693 0.00001 0.01444 0.00148 0.01593 2.93286 D26 -1.23362 -0.00001 0.01405 0.00137 0.01541 -1.21821 D27 -0.00285 0.00000 -0.00018 -0.00024 -0.00043 -0.00327 D28 3.14126 0.00000 -0.00014 -0.00009 -0.00023 3.14103 D29 3.13655 0.00000 -0.00030 -0.00011 -0.00042 3.13613 D30 -0.00252 0.00000 -0.00026 0.00004 -0.00022 -0.00274 D31 0.00088 0.00000 0.00048 0.00011 0.00059 0.00147 D32 -3.13871 0.00000 0.00063 0.00001 0.00064 -3.13807 D33 3.13995 0.00001 0.00044 -0.00005 0.00039 3.14035 D34 0.00037 0.00001 0.00059 -0.00014 0.00044 0.00081 D35 0.86543 0.00000 -0.01332 -0.00138 -0.01471 0.85071 D36 2.97992 0.00000 -0.01292 -0.00141 -0.01434 2.96558 D37 -1.29144 0.00000 -0.01320 -0.00147 -0.01467 -1.30611 D38 -1.06477 -0.00003 -0.00042 0.00023 -0.00016 -1.06494 D39 0.88325 0.00000 -0.00002 0.00037 0.00036 0.88361 D40 0.77815 0.00001 0.01452 0.00088 0.01539 0.79354 D41 -1.20032 -0.00003 0.01370 0.00070 0.01441 -1.18591 D42 -1.34420 0.00003 0.01568 0.00105 0.01673 -1.32747 D43 2.96051 -0.00002 0.01487 0.00087 0.01575 2.97626 D44 2.94154 0.00004 0.01566 0.00082 0.01647 2.95802 D45 0.96307 -0.00001 0.01485 0.00065 0.01549 0.97856 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.041140 0.001800 NO RMS Displacement 0.010726 0.001200 NO Predicted change in Energy=-1.123655D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265689 -1.487328 -0.009803 2 6 0 -0.861460 -1.598221 0.024818 3 6 0 -0.083208 -0.430467 0.084807 4 6 0 -0.717040 0.824888 0.106272 5 6 0 -2.106584 0.923897 0.073248 6 6 0 -2.883972 -0.239015 0.014015 7 1 0 -2.875545 -2.388028 -0.058614 8 1 0 -0.114992 1.732433 0.147195 9 1 0 -2.585853 1.900788 0.090840 10 1 0 -3.970019 -0.167366 -0.015313 11 8 0 2.018618 -1.700622 0.338683 12 6 0 -0.270984 -2.966697 0.021241 13 1 0 -0.291286 -3.384503 1.048842 14 1 0 -0.872252 -3.655697 -0.604628 15 6 0 1.422065 -0.427840 0.091839 16 1 0 1.830316 0.186989 0.922171 17 1 0 1.815387 -0.048604 -0.876524 18 8 0 1.458902 -2.684868 -1.980454 19 16 0 1.458019 -3.017873 -0.554819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409026 0.000000 3 C 2.426753 1.404608 0.000000 4 C 2.785342 2.428775 1.406457 0.000000 5 C 2.417895 2.813140 2.434848 1.393457 0.000000 6 C 1.393243 2.436824 2.808192 2.415780 1.400073 7 H 1.088838 2.165016 3.413175 3.874166 3.402578 8 H 3.875178 3.415472 2.164034 1.089851 2.150729 9 H 3.404697 3.901404 3.420237 2.156446 1.088267 10 H 2.155706 3.422294 3.896993 3.403120 2.161271 11 O 4.303745 2.898939 2.468890 3.730421 4.896514 12 C 2.483615 1.490436 2.543965 3.818679 4.302191 13 H 2.935689 2.136475 3.114319 4.334590 4.775918 14 H 2.645242 2.151633 3.391168 4.539286 4.791218 15 C 3.838278 2.566860 1.505292 2.478974 3.778744 16 H 4.522076 3.352294 2.178073 2.749842 4.094250 17 H 4.413197 3.221683 2.162091 2.853430 4.150865 18 O 4.380656 3.253613 3.424285 4.626828 5.472985 19 S 4.062710 2.780535 3.078826 4.464834 5.351487 6 7 8 9 10 6 C 0.000000 7 H 2.150257 0.000000 8 H 3.401704 4.963992 0.000000 9 H 2.161835 4.301186 2.477230 0.000000 10 H 1.088803 2.476103 4.300800 2.490873 0.000000 11 O 5.126119 4.958145 4.046583 5.850874 6.191927 12 C 3.777301 2.669265 4.703405 5.390349 4.639014 13 H 4.205589 2.982921 5.198758 5.840985 5.001547 14 H 4.012911 2.432755 5.492780 5.856161 4.702329 15 C 4.310878 4.725932 2.651866 4.635290 5.399436 16 H 4.819827 5.453236 2.602540 4.809446 5.886284 17 H 4.786782 5.305349 2.818946 4.909871 5.850360 18 O 5.368487 4.750686 5.149426 6.455892 6.298633 19 S 5.186377 4.407120 5.052980 6.400234 6.154677 11 12 13 14 15 11 O 0.000000 12 C 2.635525 0.000000 13 H 2.945409 1.109476 0.000000 14 H 3.615146 1.108132 1.773423 0.000000 15 C 1.427159 3.052408 3.548701 4.020948 0.000000 16 H 1.984689 3.895236 4.156054 4.939759 1.110916 17 H 2.060873 3.697863 4.390139 4.506490 1.111868 18 O 2.580779 2.660586 3.567811 2.875706 3.064299 19 S 1.687533 1.823161 2.401294 2.416498 2.669781 16 17 18 19 16 H 0.000000 17 H 1.814120 0.000000 18 O 4.100090 2.880213 0.000000 19 S 3.548414 3.007950 1.464011 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.719857 -1.443578 -0.126361 2 6 0 0.559510 -0.652738 -0.242645 3 6 0 0.662849 0.740714 -0.099343 4 6 0 1.918045 1.319937 0.159705 5 6 0 3.059996 0.529244 0.271403 6 6 0 2.959015 -0.859831 0.128299 7 1 0 1.647248 -2.524648 -0.233996 8 1 0 1.999637 2.400406 0.276772 9 1 0 4.025972 0.988772 0.471522 10 1 0 3.847539 -1.482721 0.217887 11 8 0 -1.706681 1.097939 -0.693597 12 6 0 -0.727020 -1.343926 -0.540136 13 1 0 -0.800116 -1.543759 -1.629016 14 1 0 -0.770178 -2.332236 -0.040798 15 6 0 -0.512609 1.678370 -0.170077 16 1 0 -0.330692 2.516496 -0.876181 17 1 0 -0.745319 2.087844 0.837111 18 8 0 -2.227909 -0.316132 1.401432 19 16 0 -2.202201 -0.385860 -0.060691 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1500030 0.7366432 0.6153541 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 343.1149875213 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001040 -0.000688 -0.000142 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) = -0.780080538125E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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 0.000013342 0.000012155 0.000000115 2 6 -0.000084675 -0.000041805 -0.000001064 3 6 0.000046521 0.000076352 0.000010787 4 6 0.000003316 -0.000013021 0.000006794 5 6 -0.000000348 -0.000016896 -0.000010578 6 6 0.000018215 -0.000002889 0.000007287 7 1 0.000003183 0.000002622 -0.000003958 8 1 -0.000002197 -0.000009319 0.000002366 9 1 -0.000000035 -0.000005446 0.000006813 10 1 0.000004638 0.000000219 -0.000005987 11 8 -0.000046353 -0.000088207 -0.000054679 12 6 0.000114121 -0.000004357 -0.000047368 13 1 -0.000009167 0.000002221 0.000036644 14 1 -0.000025666 -0.000017465 -0.000006747 15 6 -0.000046672 -0.000063742 0.000003651 16 1 0.000023107 0.000087944 0.000035034 17 1 0.000028887 0.000005064 -0.000010653 18 8 0.000000929 -0.000029315 -0.000027843 19 16 -0.000041149 0.000105883 0.000059388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114121 RMS 0.000038405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083349 RMS 0.000019833 Search for a local minimum. Step number 27 out of a maximum of 110 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.48D-06 DEPred=-1.12D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 2.6426D+00 2.1427D-01 Trust test= 1.31D+00 RLast= 7.14D-02 DXMaxT set to 1.57D+00 ITU= 1 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00035 0.00381 0.01061 0.01521 0.01666 Eigenvalues --- 0.02103 0.02154 0.02154 0.02156 0.02167 Eigenvalues --- 0.02303 0.04553 0.05188 0.05785 0.06465 Eigenvalues --- 0.07938 0.10350 0.10940 0.12286 0.13654 Eigenvalues --- 0.13806 0.16000 0.16007 0.16023 0.16057 Eigenvalues --- 0.18840 0.21971 0.21999 0.22568 0.23488 Eigenvalues --- 0.23985 0.24395 0.27358 0.33168 0.33709 Eigenvalues --- 0.33716 0.33735 0.33778 0.35502 0.37022 Eigenvalues --- 0.38121 0.39266 0.40815 0.43286 0.44230 Eigenvalues --- 0.45132 0.47021 0.49378 0.53375 0.57972 Eigenvalues --- 0.60538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-5.51239718D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46283 -1.01742 -0.35374 1.44530 -0.53697 Iteration 1 RMS(Cart)= 0.00221051 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66267 -0.00003 -0.00004 -0.00007 -0.00011 2.66256 R2 2.63285 -0.00002 -0.00001 -0.00003 -0.00004 2.63281 R3 2.05761 0.00000 -0.00001 -0.00001 -0.00002 2.05759 R4 2.65432 0.00006 0.00010 0.00004 0.00015 2.65447 R5 2.81652 0.00001 -0.00004 0.00003 -0.00001 2.81650 R6 2.65782 -0.00003 0.00001 -0.00007 -0.00006 2.65776 R7 2.84459 -0.00001 -0.00005 0.00000 -0.00005 2.84454 R8 2.63325 -0.00001 0.00000 -0.00002 -0.00002 2.63323 R9 2.05952 -0.00001 -0.00003 -0.00001 -0.00003 2.05949 R10 2.64575 -0.00001 0.00004 -0.00009 -0.00005 2.64570 R11 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05651 R12 2.05754 0.00000 0.00000 -0.00002 -0.00001 2.05753 R13 2.69694 0.00001 -0.00013 0.00009 -0.00004 2.69690 R14 3.18898 -0.00007 -0.00026 -0.00012 -0.00039 3.18859 R15 2.09661 0.00003 0.00011 0.00002 0.00013 2.09674 R16 2.09407 0.00003 0.00003 0.00000 0.00003 2.09410 R17 3.44527 -0.00007 -0.00024 -0.00003 -0.00027 3.44501 R18 2.09933 0.00008 0.00023 0.00003 0.00026 2.09958 R19 2.10113 0.00002 0.00006 0.00002 0.00008 2.10121 R20 2.76658 0.00002 -0.00005 0.00003 -0.00002 2.76656 A1 2.10872 0.00000 -0.00006 0.00001 -0.00005 2.10867 A2 2.08770 0.00000 -0.00001 0.00002 0.00000 2.08770 A3 2.08676 0.00000 0.00007 -0.00003 0.00005 2.08681 A4 2.08037 0.00000 0.00007 0.00000 0.00007 2.08044 A5 2.05673 0.00001 0.00028 0.00003 0.00031 2.05703 A6 2.14592 -0.00001 -0.00036 -0.00003 -0.00038 2.14553 A7 2.08634 -0.00001 -0.00003 -0.00004 -0.00007 2.08627 A8 2.16002 0.00000 0.00003 0.00004 0.00009 2.16010 A9 2.03647 0.00001 -0.00001 0.00000 -0.00002 2.03645 A10 2.10883 0.00000 -0.00004 0.00002 -0.00002 2.10882 A11 2.08850 0.00000 -0.00001 0.00000 -0.00001 2.08849 A12 2.08585 0.00001 0.00005 -0.00002 0.00003 2.08588 A13 2.08941 0.00001 0.00004 0.00001 0.00005 2.08945 A14 2.09735 0.00000 0.00002 -0.00001 0.00001 2.09736 A15 2.09642 -0.00001 -0.00006 0.00001 -0.00005 2.09637 A16 2.09269 0.00001 0.00002 0.00000 0.00002 2.09271 A17 2.09572 0.00000 0.00002 -0.00001 0.00001 2.09573 A18 2.09477 0.00000 -0.00004 0.00001 -0.00003 2.09474 A19 2.05523 0.00003 0.00061 0.00015 0.00077 2.05599 A20 1.91377 -0.00002 -0.00012 -0.00004 -0.00016 1.91361 A21 1.93615 0.00000 0.00038 -0.00003 0.00034 1.93649 A22 1.98477 0.00000 -0.00057 -0.00001 -0.00057 1.98420 A23 1.85359 0.00000 -0.00032 0.00012 -0.00020 1.85340 A24 1.87490 0.00001 0.00025 -0.00007 0.00018 1.87508 A25 1.89511 0.00000 0.00038 0.00004 0.00042 1.89553 A26 2.00121 -0.00003 0.00033 0.00005 0.00038 2.00159 A27 1.92866 0.00002 -0.00001 0.00007 0.00005 1.92871 A28 1.78308 0.00006 0.00044 -0.00004 0.00040 1.78347 A29 1.88279 -0.00001 -0.00033 -0.00010 -0.00044 1.88235 A30 1.90943 -0.00003 -0.00033 -0.00001 -0.00034 1.90908 A31 1.69697 0.00001 -0.00041 0.00006 -0.00035 1.69662 A32 1.91542 0.00003 0.00059 0.00014 0.00073 1.91615 A33 1.87745 0.00001 0.00021 0.00000 0.00021 1.87766 A34 3.78429 0.00003 0.00077 0.00000 0.00078 3.78507 A35 4.16832 -0.00001 -0.00034 -0.00003 -0.00037 4.16795 D1 0.00063 0.00000 -0.00054 0.00012 -0.00042 0.00021 D2 3.12271 -0.00001 -0.00067 0.00000 -0.00067 3.12203 D3 3.13919 0.00000 -0.00056 0.00010 -0.00046 3.13873 D4 -0.02192 -0.00001 -0.00069 -0.00002 -0.00071 -0.02263 D5 -0.00016 0.00000 -0.00005 -0.00002 -0.00006 -0.00023 D6 3.13937 0.00000 -0.00011 -0.00001 -0.00013 3.13925 D7 -3.13872 0.00000 -0.00002 0.00000 -0.00002 -3.13875 D8 0.00081 0.00000 -0.00009 0.00001 -0.00009 0.00073 D9 -0.00238 0.00000 0.00076 -0.00011 0.00065 -0.00173 D10 -3.11436 0.00000 0.00108 -0.00026 0.00082 -3.11354 D11 -3.12341 0.00001 0.00089 0.00002 0.00090 -3.12251 D12 0.04780 0.00001 0.00121 -0.00013 0.00107 0.04887 D13 -1.42267 0.00000 -0.00382 -0.00012 -0.00394 -1.42661 D14 0.61919 -0.00001 -0.00405 -0.00002 -0.00408 0.61512 D15 2.76129 0.00000 -0.00368 0.00000 -0.00368 2.75761 D16 1.69862 0.00000 -0.00395 -0.00025 -0.00420 1.69442 D17 -2.54270 -0.00002 -0.00418 -0.00015 -0.00433 -2.54703 D18 -0.40061 -0.00001 -0.00381 -0.00013 -0.00394 -0.40454 D19 0.00374 0.00000 -0.00040 0.00000 -0.00040 0.00334 D20 -3.13567 0.00000 -0.00038 0.00003 -0.00036 -3.13602 D21 3.11777 0.00000 -0.00070 0.00014 -0.00056 3.11722 D22 -0.02163 0.00000 -0.00068 0.00017 -0.00051 -0.02214 D23 -0.23757 0.00001 0.00240 0.00049 0.00289 -0.23469 D24 1.89454 -0.00001 0.00219 0.00044 0.00263 1.89717 D25 2.93286 0.00001 0.00271 0.00035 0.00305 2.93591 D26 -1.21821 -0.00001 0.00250 0.00029 0.00280 -1.21542 D27 -0.00327 0.00000 -0.00019 0.00011 -0.00008 -0.00336 D28 3.14103 0.00000 -0.00011 -0.00004 -0.00015 3.14088 D29 3.13613 0.00000 -0.00021 0.00007 -0.00013 3.13600 D30 -0.00274 0.00000 -0.00012 -0.00008 -0.00020 -0.00294 D31 0.00147 0.00000 0.00041 -0.00010 0.00032 0.00179 D32 -3.13807 0.00000 0.00048 -0.00010 0.00038 -3.13769 D33 3.14035 0.00000 0.00033 0.00005 0.00039 3.14073 D34 0.00081 0.00000 0.00040 0.00005 0.00045 0.00126 D35 0.85071 0.00000 -0.00275 -0.00052 -0.00327 0.84745 D36 2.96558 0.00001 -0.00241 -0.00049 -0.00289 2.96269 D37 -1.30611 0.00000 -0.00271 -0.00056 -0.00327 -1.30937 D38 -1.06494 -0.00002 0.00021 0.00024 0.00044 -1.06449 D39 0.88361 0.00000 0.00042 0.00030 0.00072 0.88433 D40 0.79354 0.00000 0.00282 0.00008 0.00291 0.79645 D41 -1.18591 -0.00003 0.00229 -0.00010 0.00219 -1.18372 D42 -1.32747 0.00002 0.00316 0.00018 0.00334 -1.32413 D43 2.97626 -0.00001 0.00263 0.00001 0.00263 2.97889 D44 2.95802 0.00001 0.00321 0.00006 0.00327 2.96128 D45 0.97856 -0.00002 0.00267 -0.00012 0.00255 0.98112 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.009016 0.001800 NO RMS Displacement 0.002211 0.001200 NO Predicted change in Energy=-1.298459D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265532 -1.487476 -0.010857 2 6 0 -0.861395 -1.598380 0.025032 3 6 0 -0.083046 -0.430616 0.085371 4 6 0 -0.716879 0.824705 0.106704 5 6 0 -2.106389 0.923698 0.072730 6 6 0 -2.883752 -0.239149 0.012560 7 1 0 -2.875349 -2.388154 -0.060379 8 1 0 -0.114857 1.732218 0.148230 9 1 0 -2.585694 1.900563 0.090371 10 1 0 -3.969757 -0.167418 -0.017868 11 8 0 2.019246 -1.701208 0.335747 12 6 0 -0.270535 -2.966685 0.022715 13 1 0 -0.287962 -3.382203 1.051372 14 1 0 -0.873167 -3.657503 -0.599857 15 6 0 1.422200 -0.427946 0.092710 16 1 0 1.830229 0.185049 0.924687 17 1 0 1.815770 -0.045981 -0.874529 18 8 0 1.454413 -2.684157 -1.983234 19 16 0 1.456878 -3.017490 -0.557688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408967 0.000000 3 C 2.426821 1.404686 0.000000 4 C 2.785378 2.428764 1.406424 0.000000 5 C 2.417866 2.813035 2.434798 1.393447 0.000000 6 C 1.393221 2.436718 2.808187 2.415779 1.400045 7 H 1.088829 2.164959 3.413232 3.874193 3.402555 8 H 3.875196 3.415463 2.163981 1.089833 2.150722 9 H 3.404638 3.901292 3.420185 2.156434 1.088259 10 H 2.155687 3.422194 3.896980 3.403094 2.161223 11 O 4.304084 2.899174 2.469155 3.730828 4.896956 12 C 2.483788 1.490429 2.543762 3.818496 4.302086 13 H 2.937534 2.136405 3.112397 4.332948 4.775480 14 H 2.644734 2.151885 3.392142 4.540246 4.791723 15 C 3.838320 2.566964 1.505267 2.478908 3.778662 16 H 4.521929 3.351841 2.178100 2.750639 4.094924 17 H 4.413714 3.222789 2.162142 2.852231 4.149809 18 O 4.377249 3.251924 3.423647 4.625414 5.470185 19 S 4.061565 2.779897 3.078443 4.464202 5.350446 6 7 8 9 10 6 C 0.000000 7 H 2.150258 0.000000 8 H 3.401687 4.964000 0.000000 9 H 2.161773 4.301130 2.477241 0.000000 10 H 1.088797 2.476126 4.300752 2.490762 0.000000 11 O 5.126545 4.958415 4.046971 5.851362 6.192392 12 C 3.777362 2.669581 4.703156 5.390236 4.639158 13 H 4.206667 2.986419 5.196435 5.840438 5.003372 14 H 4.012811 2.431258 5.493975 5.856728 4.701943 15 C 4.310835 4.725969 2.651780 4.635210 5.399381 16 H 4.820118 5.452907 2.603839 4.810348 5.886636 17 H 4.786413 5.306149 2.816976 4.908457 5.849867 18 O 5.364786 4.746770 5.148798 6.453058 6.294304 19 S 5.185117 4.405857 5.052564 6.399189 6.153267 11 12 13 14 15 11 O 0.000000 12 C 2.634865 0.000000 13 H 2.942970 1.109546 0.000000 14 H 3.615038 1.108148 1.773362 0.000000 15 C 1.427140 3.052122 3.545606 4.022238 0.000000 16 H 1.985080 3.893608 4.150671 4.939412 1.111051 17 H 2.060570 3.699760 4.389210 4.510977 1.111911 18 O 2.581259 2.660658 3.568189 2.877284 3.066117 19 S 1.687329 1.823021 2.401365 2.416714 2.670198 16 17 18 19 16 H 0.000000 17 H 1.814046 0.000000 18 O 4.102388 2.884402 0.000000 19 S 3.548673 3.009827 1.464001 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.719011 -1.443655 -0.126797 2 6 0 0.559132 -0.652383 -0.244094 3 6 0 0.662721 0.741065 -0.100168 4 6 0 1.917931 1.319797 0.159727 5 6 0 3.059496 0.528664 0.272121 6 6 0 2.958123 -0.860351 0.128982 7 1 0 1.646069 -2.524688 -0.234482 8 1 0 1.999822 2.400208 0.276950 9 1 0 4.025538 0.987813 0.472756 10 1 0 3.846331 -1.483549 0.219477 11 8 0 -1.707756 1.098691 -0.691498 12 6 0 -0.727465 -1.342554 -0.543611 13 1 0 -0.801018 -1.537942 -1.633338 14 1 0 -0.770475 -2.333005 -0.048487 15 6 0 -0.512420 1.679080 -0.170874 16 1 0 -0.330803 2.516307 -0.878336 17 1 0 -0.743684 2.090335 0.835969 18 8 0 -2.225039 -0.318836 1.402764 19 16 0 -2.201787 -0.385769 -0.059522 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488380 0.7369310 0.6156001 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 343.1227128538 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000365 -0.000114 0.000015 Ang= -0.04 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) = -0.780082549948E-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 0.000020414 -0.000018727 -0.000002266 2 6 -0.000028860 -0.000021695 0.000004026 3 6 0.000023675 0.000026401 0.000004412 4 6 0.000021065 -0.000008445 -0.000000557 5 6 -0.000019823 0.000001809 0.000001409 6 6 -0.000009634 0.000018413 0.000000021 7 1 -0.000002403 -0.000001734 0.000000088 8 1 0.000000159 0.000002302 0.000000058 9 1 0.000000534 0.000002991 0.000000446 10 1 -0.000002540 -0.000001520 -0.000000878 11 8 -0.000010651 -0.000025293 -0.000003514 12 6 0.000027176 -0.000010696 -0.000018876 13 1 0.000002968 0.000006007 0.000012105 14 1 -0.000002992 0.000004950 -0.000004175 15 6 -0.000014762 -0.000014857 -0.000000370 16 1 0.000003410 0.000014774 0.000003848 17 1 0.000006098 0.000002700 -0.000002962 18 8 -0.000001655 -0.000013993 0.000004795 19 16 -0.000012181 0.000036610 0.000002389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036610 RMS 0.000012854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023840 RMS 0.000006263 Search for a local minimum. Step number 28 out of a maximum of 110 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -2.01D-07 DEPred=-1.30D-08 R= 1.55D+01 Trust test= 1.55D+01 RLast= 1.48D-02 DXMaxT set to 1.57D+00 ITU= 0 1 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00043 0.00387 0.00900 0.01523 0.01670 Eigenvalues --- 0.02102 0.02150 0.02154 0.02156 0.02169 Eigenvalues --- 0.02312 0.04435 0.05188 0.05981 0.06445 Eigenvalues --- 0.07742 0.10304 0.10810 0.11480 0.12328 Eigenvalues --- 0.13983 0.15999 0.16008 0.16021 0.16063 Eigenvalues --- 0.18549 0.20665 0.21998 0.22352 0.22653 Eigenvalues --- 0.23871 0.24945 0.25466 0.33150 0.33711 Eigenvalues --- 0.33718 0.33728 0.33801 0.34271 0.35571 Eigenvalues --- 0.37053 0.38091 0.39475 0.40905 0.43857 Eigenvalues --- 0.44281 0.46461 0.47935 0.49581 0.53930 Eigenvalues --- 0.58432 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-7.76847019D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06777 0.01302 -0.42787 0.43880 -0.09172 Iteration 1 RMS(Cart)= 0.00014898 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66256 -0.00001 -0.00001 -0.00002 -0.00003 2.66254 R2 2.63281 0.00002 0.00000 0.00004 0.00005 2.63285 R3 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R4 2.65447 0.00002 0.00004 0.00002 0.00007 2.65454 R5 2.81650 0.00000 0.00001 0.00000 0.00001 2.81651 R6 2.65776 0.00000 -0.00001 -0.00001 -0.00002 2.65774 R7 2.84454 -0.00001 -0.00002 -0.00002 -0.00004 2.84450 R8 2.63323 0.00002 0.00001 0.00004 0.00005 2.63328 R9 2.05949 0.00000 -0.00001 0.00001 0.00000 2.05949 R10 2.64570 0.00000 0.00001 -0.00001 0.00000 2.64570 R11 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R12 2.05753 0.00000 0.00000 0.00000 0.00001 2.05754 R13 2.69690 0.00000 -0.00002 0.00002 0.00000 2.69690 R14 3.18859 -0.00002 -0.00006 -0.00006 -0.00012 3.18847 R15 2.09674 0.00001 0.00003 0.00002 0.00004 2.09678 R16 2.09410 0.00000 0.00003 -0.00002 0.00002 2.09411 R17 3.44501 -0.00002 -0.00005 -0.00005 -0.00010 3.44491 R18 2.09958 0.00001 0.00008 -0.00003 0.00005 2.09963 R19 2.10121 0.00001 0.00003 0.00000 0.00003 2.10123 R20 2.76656 -0.00001 0.00000 -0.00002 -0.00001 2.76655 A1 2.10867 0.00000 -0.00001 0.00001 0.00000 2.10867 A2 2.08770 0.00000 0.00000 0.00001 0.00001 2.08771 A3 2.08681 0.00000 0.00001 -0.00002 -0.00001 2.08680 A4 2.08044 0.00000 0.00001 0.00000 0.00001 2.08045 A5 2.05703 0.00000 0.00000 0.00002 0.00002 2.05705 A6 2.14553 -0.00001 -0.00001 -0.00002 -0.00003 2.14550 A7 2.08627 0.00000 0.00000 0.00000 -0.00001 2.08626 A8 2.16010 0.00000 -0.00002 -0.00001 -0.00003 2.16007 A9 2.03645 0.00001 0.00003 0.00001 0.00004 2.03649 A10 2.10882 0.00000 0.00000 0.00001 0.00000 2.10882 A11 2.08849 0.00000 -0.00001 0.00001 0.00000 2.08849 A12 2.08588 0.00000 0.00001 -0.00002 -0.00001 2.08587 A13 2.08945 0.00000 0.00001 -0.00001 0.00000 2.08945 A14 2.09736 0.00000 0.00001 -0.00001 -0.00001 2.09735 A15 2.09637 0.00000 -0.00001 0.00002 0.00001 2.09638 A16 2.09271 0.00000 0.00000 -0.00001 0.00000 2.09271 A17 2.09573 0.00000 0.00000 -0.00001 -0.00001 2.09572 A18 2.09474 0.00000 -0.00001 0.00002 0.00001 2.09475 A19 2.05599 0.00000 0.00005 -0.00002 0.00003 2.05603 A20 1.91361 -0.00001 -0.00005 -0.00004 -0.00009 1.91352 A21 1.93649 0.00000 -0.00001 -0.00001 -0.00002 1.93647 A22 1.98420 0.00001 0.00002 0.00002 0.00004 1.98424 A23 1.85340 0.00001 -0.00003 0.00005 0.00003 1.85343 A24 1.87508 0.00000 0.00003 -0.00004 -0.00002 1.87506 A25 1.89553 0.00000 0.00004 0.00002 0.00006 1.89559 A26 2.00159 0.00000 -0.00002 -0.00001 -0.00003 2.00156 A27 1.92871 0.00000 0.00003 0.00001 0.00004 1.92875 A28 1.78347 0.00001 0.00013 -0.00003 0.00010 1.78358 A29 1.88235 0.00000 -0.00004 0.00000 -0.00003 1.88232 A30 1.90908 -0.00001 -0.00012 0.00002 -0.00010 1.90899 A31 1.69662 0.00000 0.00001 -0.00002 0.00000 1.69662 A32 1.91615 0.00001 0.00009 0.00008 0.00016 1.91631 A33 1.87766 0.00000 0.00001 0.00000 0.00001 1.87767 A34 3.78507 0.00001 0.00011 -0.00004 0.00007 3.78514 A35 4.16795 0.00000 -0.00009 0.00002 -0.00007 4.16788 D1 0.00021 0.00000 -0.00008 -0.00001 -0.00009 0.00012 D2 3.12203 0.00000 -0.00013 0.00004 -0.00009 3.12194 D3 3.13873 0.00000 -0.00007 -0.00001 -0.00008 3.13865 D4 -0.02263 0.00000 -0.00012 0.00004 -0.00008 -0.02271 D5 -0.00023 0.00000 -0.00002 0.00000 -0.00002 -0.00024 D6 3.13925 0.00000 -0.00002 0.00000 -0.00002 3.13923 D7 -3.13875 0.00000 -0.00003 0.00000 -0.00003 -3.13877 D8 0.00073 0.00000 -0.00003 0.00000 -0.00003 0.00070 D9 -0.00173 0.00000 0.00013 -0.00001 0.00012 -0.00161 D10 -3.11354 0.00000 0.00017 0.00001 0.00018 -3.11336 D11 -3.12251 0.00000 0.00019 -0.00006 0.00013 -3.12238 D12 0.04887 0.00000 0.00022 -0.00004 0.00018 0.04905 D13 -1.42661 0.00000 0.00001 -0.00009 -0.00008 -1.42670 D14 0.61512 0.00000 -0.00007 -0.00005 -0.00012 0.61500 D15 2.75761 0.00000 0.00000 -0.00002 -0.00003 2.75758 D16 1.69442 0.00000 -0.00005 -0.00004 -0.00009 1.69434 D17 -2.54703 0.00000 -0.00012 0.00000 -0.00012 -2.54716 D18 -0.40454 0.00000 -0.00006 0.00003 -0.00003 -0.40458 D19 0.00334 0.00000 -0.00008 0.00003 -0.00006 0.00328 D20 -3.13602 0.00000 -0.00009 0.00003 -0.00006 -3.13608 D21 3.11722 0.00000 -0.00012 0.00001 -0.00011 3.11711 D22 -0.02214 0.00000 -0.00013 0.00002 -0.00011 -0.02225 D23 -0.23469 0.00000 -0.00021 -0.00001 -0.00022 -0.23490 D24 1.89717 0.00000 -0.00024 -0.00001 -0.00025 1.89692 D25 2.93591 0.00000 -0.00017 0.00001 -0.00016 2.93575 D26 -1.21542 0.00000 -0.00021 0.00001 -0.00020 -1.21561 D27 -0.00336 0.00000 -0.00002 -0.00003 -0.00005 -0.00341 D28 3.14088 0.00000 -0.00004 0.00002 -0.00002 3.14086 D29 3.13600 0.00000 -0.00001 -0.00004 -0.00005 3.13596 D30 -0.00294 0.00000 -0.00003 0.00001 -0.00002 -0.00296 D31 0.00179 0.00000 0.00007 0.00001 0.00009 0.00187 D32 -3.13769 0.00000 0.00007 0.00002 0.00009 -3.13760 D33 3.14073 0.00000 0.00010 -0.00003 0.00006 3.14079 D34 0.00126 0.00000 0.00009 -0.00003 0.00006 0.00132 D35 0.84745 0.00000 0.00006 0.00008 0.00014 0.84759 D36 2.96269 0.00000 0.00015 0.00006 0.00021 2.96289 D37 -1.30937 0.00000 0.00006 0.00007 0.00013 -1.30924 D38 -1.06449 -0.00001 0.00007 -0.00008 -0.00001 -1.06451 D39 0.88433 0.00000 0.00011 -0.00007 0.00004 0.88437 D40 0.79645 0.00000 -0.00009 0.00004 -0.00005 0.79640 D41 -1.18372 -0.00001 -0.00019 -0.00004 -0.00023 -1.18395 D42 -1.32413 0.00001 -0.00005 0.00010 0.00005 -1.32408 D43 2.97889 0.00000 -0.00015 0.00003 -0.00013 2.97876 D44 2.96128 0.00000 -0.00006 0.00005 -0.00001 2.96128 D45 0.98112 -0.00001 -0.00016 -0.00002 -0.00018 0.98093 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000661 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-1.050519D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.409 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4047 -DE/DX = 0.0 ! ! R5 R(2,12) 1.4904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4064 -DE/DX = 0.0 ! ! R7 R(3,15) 1.5053 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3934 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0898 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0883 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0888 -DE/DX = 0.0 ! ! R13 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R14 R(11,19) 1.6873 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1095 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1081 -DE/DX = 0.0 ! ! R17 R(12,19) 1.823 -DE/DX = 0.0 ! ! R18 R(15,16) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,17) 1.1119 -DE/DX = 0.0 ! ! R20 R(18,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.818 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6166 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.5652 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.2004 -DE/DX = 0.0 ! ! A5 A(1,2,12) 117.8593 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.93 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5347 -DE/DX = 0.0 ! ! A8 A(2,3,15) 123.7648 -DE/DX = 0.0 ! ! A9 A(4,3,15) 116.6799 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8262 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.6614 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.5122 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.7169 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.1697 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1133 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9036 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0765 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0198 -DE/DX = 0.0 ! ! A19 A(15,11,19) 117.7998 -DE/DX = 0.0 ! ! A20 A(2,12,13) 109.6419 -DE/DX = 0.0 ! ! A21 A(2,12,14) 110.9529 -DE/DX = 0.0 ! ! A22 A(2,12,19) 113.6861 -DE/DX = 0.0 ! ! A23 A(13,12,14) 106.1919 -DE/DX = 0.0 ! ! A24 A(13,12,19) 107.4342 -DE/DX = 0.0 ! ! A25 A(14,12,19) 108.606 -DE/DX = 0.0 ! ! A26 A(3,15,11) 114.6828 -DE/DX = 0.0 ! ! A27 A(3,15,17) 110.507 -DE/DX = 0.0 ! ! A28 A(11,15,16) 102.1855 -DE/DX = 0.0 ! ! A29 A(11,15,17) 107.8509 -DE/DX = 0.0 ! ! A30 A(16,15,17) 109.3824 -DE/DX = 0.0 ! ! A31 A(11,19,12) 97.2091 -DE/DX = 0.0 ! ! A32 A(11,19,18) 109.7874 -DE/DX = 0.0 ! ! A33 A(12,19,18) 107.582 -DE/DX = 0.0 ! ! A34 L(3,15,16,11,-1) 216.8683 -DE/DX = 0.0 ! ! A35 L(3,15,16,11,-2) 238.8057 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0119 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 178.8794 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8357 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) -1.2967 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0129 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.8657 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.8369 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0417 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0993 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) -178.3927 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) -178.9064 -DE/DX = 0.0 ! ! D12 D(12,2,3,15) 2.8002 -DE/DX = 0.0 ! ! D13 D(1,2,12,13) -81.7389 -DE/DX = 0.0 ! ! D14 D(1,2,12,14) 35.2435 -DE/DX = 0.0 ! ! D15 D(1,2,12,19) 157.9992 -DE/DX = 0.0 ! ! D16 D(3,2,12,13) 97.0833 -DE/DX = 0.0 ! ! D17 D(3,2,12,14) -145.9343 -DE/DX = 0.0 ! ! D18 D(3,2,12,19) -23.1785 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.1911 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.6808 -DE/DX = 0.0 ! ! D21 D(15,3,4,5) 178.6034 -DE/DX = 0.0 ! ! D22 D(15,3,4,8) -1.2686 -DE/DX = 0.0 ! ! D23 D(2,3,15,11) -13.4466 -DE/DX = 0.0 ! ! D24 D(2,3,15,17) 108.6999 -DE/DX = 0.0 ! ! D25 D(4,3,15,11) 168.2152 -DE/DX = 0.0 ! ! D26 D(4,3,15,17) -69.6384 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.1924 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 179.9593 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) 179.6797 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.1686 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.1023 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.7763 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.9507 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.0721 -DE/DX = 0.0 ! ! D35 D(19,11,15,3) 48.5552 -DE/DX = 0.0 ! ! D36 D(19,11,15,16) 169.7495 -DE/DX = 0.0 ! ! D37 D(19,11,15,17) -75.0216 -DE/DX = 0.0 ! ! D38 D(15,11,19,12) -60.991 -DE/DX = 0.0 ! ! D39 D(15,11,19,18) 50.6686 -DE/DX = 0.0 ! ! D40 D(2,12,19,11) 45.633 -DE/DX = 0.0 ! ! D41 D(2,12,19,18) -67.8223 -DE/DX = 0.0 ! ! D42 D(13,12,19,11) -75.867 -DE/DX = 0.0 ! ! D43 D(13,12,19,18) 170.6778 -DE/DX = 0.0 ! ! D44 D(14,12,19,11) 169.669 -DE/DX = 0.0 ! ! D45 D(14,12,19,18) 56.2138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265532 -1.487476 -0.010857 2 6 0 -0.861395 -1.598380 0.025032 3 6 0 -0.083046 -0.430616 0.085371 4 6 0 -0.716879 0.824705 0.106704 5 6 0 -2.106389 0.923698 0.072730 6 6 0 -2.883752 -0.239149 0.012560 7 1 0 -2.875349 -2.388154 -0.060379 8 1 0 -0.114857 1.732218 0.148230 9 1 0 -2.585694 1.900563 0.090371 10 1 0 -3.969757 -0.167418 -0.017868 11 8 0 2.019246 -1.701208 0.335747 12 6 0 -0.270535 -2.966685 0.022715 13 1 0 -0.287962 -3.382203 1.051372 14 1 0 -0.873167 -3.657503 -0.599857 15 6 0 1.422200 -0.427946 0.092710 16 1 0 1.830229 0.185049 0.924687 17 1 0 1.815770 -0.045981 -0.874529 18 8 0 1.454413 -2.684157 -1.983234 19 16 0 1.456878 -3.017490 -0.557688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408967 0.000000 3 C 2.426821 1.404686 0.000000 4 C 2.785378 2.428764 1.406424 0.000000 5 C 2.417866 2.813035 2.434798 1.393447 0.000000 6 C 1.393221 2.436718 2.808187 2.415779 1.400045 7 H 1.088829 2.164959 3.413232 3.874193 3.402555 8 H 3.875196 3.415463 2.163981 1.089833 2.150722 9 H 3.404638 3.901292 3.420185 2.156434 1.088259 10 H 2.155687 3.422194 3.896980 3.403094 2.161223 11 O 4.304084 2.899174 2.469155 3.730828 4.896956 12 C 2.483788 1.490429 2.543762 3.818496 4.302086 13 H 2.937534 2.136405 3.112397 4.332948 4.775480 14 H 2.644734 2.151885 3.392142 4.540246 4.791723 15 C 3.838320 2.566964 1.505267 2.478908 3.778662 16 H 4.521929 3.351841 2.178100 2.750639 4.094924 17 H 4.413714 3.222789 2.162142 2.852231 4.149809 18 O 4.377249 3.251924 3.423647 4.625414 5.470185 19 S 4.061565 2.779897 3.078443 4.464202 5.350446 6 7 8 9 10 6 C 0.000000 7 H 2.150258 0.000000 8 H 3.401687 4.964000 0.000000 9 H 2.161773 4.301130 2.477241 0.000000 10 H 1.088797 2.476126 4.300752 2.490762 0.000000 11 O 5.126545 4.958415 4.046971 5.851362 6.192392 12 C 3.777362 2.669581 4.703156 5.390236 4.639158 13 H 4.206667 2.986419 5.196435 5.840438 5.003372 14 H 4.012811 2.431258 5.493975 5.856728 4.701943 15 C 4.310835 4.725969 2.651780 4.635210 5.399381 16 H 4.820118 5.452907 2.603839 4.810348 5.886636 17 H 4.786413 5.306149 2.816976 4.908457 5.849867 18 O 5.364786 4.746770 5.148798 6.453058 6.294304 19 S 5.185117 4.405857 5.052564 6.399189 6.153267 11 12 13 14 15 11 O 0.000000 12 C 2.634865 0.000000 13 H 2.942970 1.109546 0.000000 14 H 3.615038 1.108148 1.773362 0.000000 15 C 1.427140 3.052122 3.545606 4.022238 0.000000 16 H 1.985080 3.893608 4.150671 4.939412 1.111051 17 H 2.060570 3.699760 4.389210 4.510977 1.111911 18 O 2.581259 2.660658 3.568189 2.877284 3.066117 19 S 1.687329 1.823021 2.401365 2.416714 2.670198 16 17 18 19 16 H 0.000000 17 H 1.814046 0.000000 18 O 4.102388 2.884402 0.000000 19 S 3.548673 3.009827 1.464001 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.719011 -1.443655 -0.126797 2 6 0 0.559132 -0.652383 -0.244094 3 6 0 0.662721 0.741065 -0.100168 4 6 0 1.917931 1.319797 0.159727 5 6 0 3.059496 0.528664 0.272121 6 6 0 2.958123 -0.860351 0.128982 7 1 0 1.646069 -2.524688 -0.234482 8 1 0 1.999822 2.400208 0.276950 9 1 0 4.025538 0.987813 0.472756 10 1 0 3.846331 -1.483549 0.219477 11 8 0 -1.707756 1.098691 -0.691498 12 6 0 -0.727465 -1.342554 -0.543611 13 1 0 -0.801018 -1.537942 -1.633338 14 1 0 -0.770475 -2.333005 -0.048487 15 6 0 -0.512420 1.679080 -0.170874 16 1 0 -0.330803 2.516307 -0.878336 17 1 0 -0.743684 2.090335 0.835969 18 8 0 -2.225039 -0.318836 1.402764 19 16 0 -2.201787 -0.385769 -0.059522 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488380 0.7369310 0.6156001 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10358 -1.06582 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78519 -0.70602 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39667 -0.35902 -0.34802 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01027 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16167 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18555 Alpha virt. eigenvalues -- 0.19297 0.20043 0.20222 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21086 0.21694 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22874 0.23398 0.26675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201211 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.896945 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092862 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142131 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.158016 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119047 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847933 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852360 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850819 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854401 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572264 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.606956 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.805174 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.807124 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.019400 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844781 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852895 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.691598 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.784083 Mulliken charges: 1 1 C -0.201211 2 C 0.103055 3 C -0.092862 4 C -0.142131 5 C -0.158016 6 C -0.119047 7 H 0.152067 8 H 0.147640 9 H 0.149181 10 H 0.145599 11 O -0.572264 12 C -0.606956 13 H 0.194826 14 H 0.192876 15 C -0.019400 16 H 0.155219 17 H 0.147105 18 O -0.691598 19 S 1.215917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049144 2 C 0.103055 3 C -0.092862 4 C 0.005509 5 C -0.008834 6 C 0.026552 11 O -0.572264 12 C -0.219255 15 C 0.282924 18 O -0.691598 19 S 1.215917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4425 Y= -0.9245 Z= -2.6669 Tot= 3.1698 N-N= 3.431227128538D+02 E-N=-6.145761093279D+02 KE=-3.440783945120D+01 1\1\GINC-CX1-102-19-1\FOpt\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\16-Nov-2017\0 \\# opt freq pm6 geom=connectivity integral=grid=ultrafine\\Title Card Required\\0,1\C,-2.2655322262,-1.4874760518,-0.0108570007\C,-0.861395 0667,-1.5983803975,0.0250315322\C,-0.0830464723,-0.4306156247,0.085370 6969\C,-0.7168785767,0.8247046701,0.1067042432\C,-2.1063894692,0.92369 82905,0.0727300878\C,-2.8837521546,-0.2391490844,0.0125601445\H,-2.875 3492976,-2.3881536144,-0.06037925\H,-0.1148567435,1.732218159,0.148230 2471\H,-2.5856935691,1.9005631999,0.0903711194\H,-3.9697574748,-0.1674 184875,-0.0178677891\O,2.0192462926,-1.7012082232,0.3357465412\C,-0.27 05345598,-2.9666848846,0.0227154491\H,-0.2879615849,-3.382203192,1.051 3719265\H,-0.8731670954,-3.6575027689,-0.5998569009\C,1.422200231,-0.4 279457064,0.0927102704\H,1.830229183,0.1850489455,0.9246867738\H,1.815 7703846,-0.045981219,-0.8745294698\O,1.4544127652,-2.6841570922,-1.983 2339892\S,1.4568782542,-3.0174900883,-0.5576875625\\Version=ES64L-G09R evD.01\State=1-A\HF=-0.0780083\RMSD=3.242e-09\RMSF=1.285e-05\Dipole=-0 .6253606,-0.1513659,1.0683039\PG=C01 [X(C8H8O2S1)]\\@ KNOWLEDGE IS CHIMERA - FOR BEYOND IT LIES OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 0 hours 2 minutes 4.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 16 22:29:51 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2655322262,-1.4874760518,-0.0108570007 C,0,-0.8613950667,-1.5983803975,0.0250315322 C,0,-0.0830464723,-0.4306156247,0.0853706969 C,0,-0.7168785767,0.8247046701,0.1067042432 C,0,-2.1063894692,0.9236982905,0.0727300878 C,0,-2.8837521546,-0.2391490844,0.0125601445 H,0,-2.8753492976,-2.3881536144,-0.06037925 H,0,-0.1148567435,1.732218159,0.1482302471 H,0,-2.5856935691,1.9005631999,0.0903711194 H,0,-3.9697574748,-0.1674184875,-0.0178677891 O,0,2.0192462926,-1.7012082232,0.3357465412 C,0,-0.2705345598,-2.9666848846,0.0227154491 H,0,-0.2879615849,-3.382203192,1.0513719265 H,0,-0.8731670954,-3.6575027689,-0.5998569009 C,0,1.422200231,-0.4279457064,0.0927102704 H,0,1.830229183,0.1850489455,0.9246867738 H,0,1.8157703846,-0.045981219,-0.8745294698 O,0,1.4544127652,-2.6841570922,-1.9832339892 S,0,1.4568782542,-3.0174900883,-0.5576875625 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.409 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4047 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.4904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4064 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.5053 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3934 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0898 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(11,15) 1.4271 calculate D2E/DX2 analytically ! ! R14 R(11,19) 1.6873 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1095 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1081 calculate D2E/DX2 analytically ! ! R17 R(12,19) 1.823 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.1119 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.818 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6166 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.5652 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.2004 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 117.8593 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 122.93 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5347 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 123.7648 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 116.6799 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.8262 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.6614 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.5122 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.7169 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.1697 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.1133 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9036 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0765 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0198 calculate D2E/DX2 analytically ! ! A19 A(15,11,19) 117.7998 calculate D2E/DX2 analytically ! ! A20 A(2,12,13) 109.6419 calculate D2E/DX2 analytically ! ! A21 A(2,12,14) 110.9529 calculate D2E/DX2 analytically ! ! A22 A(2,12,19) 113.6861 calculate D2E/DX2 analytically ! ! A23 A(13,12,14) 106.1919 calculate D2E/DX2 analytically ! ! A24 A(13,12,19) 107.4342 calculate D2E/DX2 analytically ! ! A25 A(14,12,19) 108.606 calculate D2E/DX2 analytically ! ! A26 A(3,15,11) 114.6828 calculate D2E/DX2 analytically ! ! A27 A(3,15,17) 110.507 calculate D2E/DX2 analytically ! ! A28 A(11,15,16) 102.1855 calculate D2E/DX2 analytically ! ! A29 A(11,15,17) 107.8509 calculate D2E/DX2 analytically ! ! A30 A(16,15,17) 109.3824 calculate D2E/DX2 analytically ! ! A31 A(11,19,12) 97.2091 calculate D2E/DX2 analytically ! ! A32 A(11,19,18) 109.7874 calculate D2E/DX2 analytically ! ! A33 A(12,19,18) 107.582 calculate D2E/DX2 analytically ! ! A34 L(3,15,16,11,-1) 216.8683 calculate D2E/DX2 analytically ! ! A35 L(3,15,16,11,-2) 238.8057 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0119 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 178.8794 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.8357 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,12) -1.2967 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0129 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.8657 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.8369 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0417 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0993 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) -178.3927 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) -178.9064 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,15) 2.8002 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,13) -81.7389 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,14) 35.2435 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,19) 157.9992 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,13) 97.0833 calculate D2E/DX2 analytically ! ! D17 D(3,2,12,14) -145.9343 calculate D2E/DX2 analytically ! ! D18 D(3,2,12,19) -23.1785 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.1911 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.6808 calculate D2E/DX2 analytically ! ! D21 D(15,3,4,5) 178.6034 calculate D2E/DX2 analytically ! ! D22 D(15,3,4,8) -1.2686 calculate D2E/DX2 analytically ! ! D23 D(2,3,15,11) -13.4466 calculate D2E/DX2 analytically ! ! D24 D(2,3,15,17) 108.6999 calculate D2E/DX2 analytically ! ! D25 D(4,3,15,11) 168.2152 calculate D2E/DX2 analytically ! ! D26 D(4,3,15,17) -69.6384 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.1924 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 179.9593 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) 179.6797 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.1686 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.1023 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.7763 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.9507 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.0721 calculate D2E/DX2 analytically ! ! D35 D(19,11,15,3) 48.5552 calculate D2E/DX2 analytically ! ! D36 D(19,11,15,16) 169.7495 calculate D2E/DX2 analytically ! ! D37 D(19,11,15,17) -75.0216 calculate D2E/DX2 analytically ! ! D38 D(15,11,19,12) -60.991 calculate D2E/DX2 analytically ! ! D39 D(15,11,19,18) 50.6686 calculate D2E/DX2 analytically ! ! D40 D(2,12,19,11) 45.633 calculate D2E/DX2 analytically ! ! D41 D(2,12,19,18) -67.8223 calculate D2E/DX2 analytically ! ! D42 D(13,12,19,11) -75.867 calculate D2E/DX2 analytically ! ! D43 D(13,12,19,18) 170.6778 calculate D2E/DX2 analytically ! ! D44 D(14,12,19,11) 169.669 calculate D2E/DX2 analytically ! ! D45 D(14,12,19,18) 56.2138 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 -2.265532 -1.487476 -0.010857 2 6 0 -0.861395 -1.598380 0.025032 3 6 0 -0.083046 -0.430616 0.085371 4 6 0 -0.716879 0.824705 0.106704 5 6 0 -2.106389 0.923698 0.072730 6 6 0 -2.883752 -0.239149 0.012560 7 1 0 -2.875349 -2.388154 -0.060379 8 1 0 -0.114857 1.732218 0.148230 9 1 0 -2.585694 1.900563 0.090371 10 1 0 -3.969757 -0.167418 -0.017868 11 8 0 2.019246 -1.701208 0.335747 12 6 0 -0.270535 -2.966685 0.022715 13 1 0 -0.287962 -3.382203 1.051372 14 1 0 -0.873167 -3.657503 -0.599857 15 6 0 1.422200 -0.427946 0.092710 16 1 0 1.830229 0.185049 0.924687 17 1 0 1.815770 -0.045981 -0.874529 18 8 0 1.454413 -2.684157 -1.983234 19 16 0 1.456878 -3.017490 -0.557688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408967 0.000000 3 C 2.426821 1.404686 0.000000 4 C 2.785378 2.428764 1.406424 0.000000 5 C 2.417866 2.813035 2.434798 1.393447 0.000000 6 C 1.393221 2.436718 2.808187 2.415779 1.400045 7 H 1.088829 2.164959 3.413232 3.874193 3.402555 8 H 3.875196 3.415463 2.163981 1.089833 2.150722 9 H 3.404638 3.901292 3.420185 2.156434 1.088259 10 H 2.155687 3.422194 3.896980 3.403094 2.161223 11 O 4.304084 2.899174 2.469155 3.730828 4.896956 12 C 2.483788 1.490429 2.543762 3.818496 4.302086 13 H 2.937534 2.136405 3.112397 4.332948 4.775480 14 H 2.644734 2.151885 3.392142 4.540246 4.791723 15 C 3.838320 2.566964 1.505267 2.478908 3.778662 16 H 4.521929 3.351841 2.178100 2.750639 4.094924 17 H 4.413714 3.222789 2.162142 2.852231 4.149809 18 O 4.377249 3.251924 3.423647 4.625414 5.470185 19 S 4.061565 2.779897 3.078443 4.464202 5.350446 6 7 8 9 10 6 C 0.000000 7 H 2.150258 0.000000 8 H 3.401687 4.964000 0.000000 9 H 2.161773 4.301130 2.477241 0.000000 10 H 1.088797 2.476126 4.300752 2.490762 0.000000 11 O 5.126545 4.958415 4.046971 5.851362 6.192392 12 C 3.777362 2.669581 4.703156 5.390236 4.639158 13 H 4.206667 2.986419 5.196435 5.840438 5.003372 14 H 4.012811 2.431258 5.493975 5.856728 4.701943 15 C 4.310835 4.725969 2.651780 4.635210 5.399381 16 H 4.820118 5.452907 2.603839 4.810348 5.886636 17 H 4.786413 5.306149 2.816976 4.908457 5.849867 18 O 5.364786 4.746770 5.148798 6.453058 6.294304 19 S 5.185117 4.405857 5.052564 6.399189 6.153267 11 12 13 14 15 11 O 0.000000 12 C 2.634865 0.000000 13 H 2.942970 1.109546 0.000000 14 H 3.615038 1.108148 1.773362 0.000000 15 C 1.427140 3.052122 3.545606 4.022238 0.000000 16 H 1.985080 3.893608 4.150671 4.939412 1.111051 17 H 2.060570 3.699760 4.389210 4.510977 1.111911 18 O 2.581259 2.660658 3.568189 2.877284 3.066117 19 S 1.687329 1.823021 2.401365 2.416714 2.670198 16 17 18 19 16 H 0.000000 17 H 1.814046 0.000000 18 O 4.102388 2.884402 0.000000 19 S 3.548673 3.009827 1.464001 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.719011 -1.443655 -0.126797 2 6 0 0.559132 -0.652383 -0.244094 3 6 0 0.662721 0.741065 -0.100168 4 6 0 1.917931 1.319797 0.159727 5 6 0 3.059496 0.528664 0.272121 6 6 0 2.958123 -0.860351 0.128982 7 1 0 1.646069 -2.524688 -0.234482 8 1 0 1.999822 2.400208 0.276950 9 1 0 4.025538 0.987813 0.472756 10 1 0 3.846331 -1.483549 0.219477 11 8 0 -1.707756 1.098691 -0.691498 12 6 0 -0.727465 -1.342554 -0.543611 13 1 0 -0.801018 -1.537942 -1.633338 14 1 0 -0.770475 -2.333005 -0.048487 15 6 0 -0.512420 1.679080 -0.170874 16 1 0 -0.330803 2.516307 -0.878336 17 1 0 -0.743684 2.090335 0.835969 18 8 0 -2.225039 -0.318836 1.402764 19 16 0 -2.201787 -0.385769 -0.059522 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488380 0.7369310 0.6156001 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 343.1227128538 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: "chk.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) = -0.780082549962E-01 A.U. after 2 cycles NFock= 1 Conv=0.31D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10358 -1.06582 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78519 -0.70602 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39667 -0.35902 -0.34802 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01027 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16167 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18555 Alpha virt. eigenvalues -- 0.19297 0.20043 0.20222 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21086 0.21694 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22874 0.23398 0.26675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201211 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.896945 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092862 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142131 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.158016 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119047 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847933 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852360 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850819 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854401 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572264 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.606956 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.805174 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.807124 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.019400 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844781 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852895 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.691598 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.784083 Mulliken charges: 1 1 C -0.201211 2 C 0.103055 3 C -0.092862 4 C -0.142131 5 C -0.158016 6 C -0.119047 7 H 0.152067 8 H 0.147640 9 H 0.149181 10 H 0.145599 11 O -0.572264 12 C -0.606956 13 H 0.194826 14 H 0.192876 15 C -0.019400 16 H 0.155219 17 H 0.147105 18 O -0.691598 19 S 1.215917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049144 2 C 0.103055 3 C -0.092862 4 C 0.005509 5 C -0.008834 6 C 0.026552 11 O -0.572264 12 C -0.219255 15 C 0.282924 18 O -0.691598 19 S 1.215917 APT charges: 1 1 C -0.242665 2 C 0.192368 3 C -0.109864 4 C -0.124381 5 C -0.241841 6 C -0.133493 7 H 0.178499 8 H 0.170479 9 H 0.188373 10 H 0.180704 11 O -0.781110 12 C -0.813784 13 H 0.200779 14 H 0.217856 15 C 0.083906 16 H 0.131712 17 H 0.113376 18 O -0.775168 19 S 1.564265 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064166 2 C 0.192368 3 C -0.109864 4 C 0.046098 5 C -0.053468 6 C 0.047211 11 O -0.781110 12 C -0.395149 15 C 0.328994 18 O -0.775168 19 S 1.564265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4425 Y= -0.9245 Z= -2.6669 Tot= 3.1698 N-N= 3.431227128538D+02 E-N=-6.145761093249D+02 KE=-3.440783945149D+01 Exact polarizability: 119.843 -0.598 102.525 1.172 0.679 50.091 Approx polarizability: 87.922 0.837 93.850 2.991 0.612 44.292 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 --- -1.7859 -0.6616 -0.1354 0.1227 0.7746 1.1557 Low frequencies --- 27.8418 97.2472 141.2901 Diagonal vibrational polarizability: 185.0358542 49.0258666 59.2496716 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 -- 27.8414 97.2472 141.2901 Red. masses -- 4.1144 5.3640 2.9702 Frc consts -- 0.0019 0.0299 0.0349 IR Inten -- 5.6955 9.0828 11.4024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.02 0.04 0.01 -0.22 -0.04 -0.02 0.12 2 6 -0.03 0.01 -0.09 -0.01 -0.03 -0.05 -0.03 -0.01 0.03 3 6 -0.02 0.01 -0.09 -0.05 -0.04 0.08 -0.03 -0.01 0.02 4 6 -0.04 -0.01 0.03 -0.09 -0.03 0.24 -0.02 0.01 -0.09 5 6 -0.06 -0.03 0.14 -0.06 0.00 0.14 -0.02 0.01 -0.09 6 6 -0.07 -0.03 0.13 0.01 0.02 -0.14 -0.04 0.00 0.07 7 1 -0.06 -0.01 0.02 0.09 0.02 -0.41 -0.05 -0.03 0.21 8 1 -0.03 -0.01 0.03 -0.14 -0.05 0.42 -0.01 0.02 -0.18 9 1 -0.07 -0.04 0.22 -0.09 0.00 0.27 0.00 0.02 -0.19 10 1 -0.09 -0.04 0.22 0.05 0.05 -0.28 -0.05 -0.01 0.15 11 8 -0.08 0.01 0.02 0.03 -0.10 -0.19 0.02 -0.01 -0.06 12 6 -0.02 0.06 -0.21 -0.01 -0.07 0.06 -0.01 0.01 -0.11 13 1 -0.07 0.31 -0.25 -0.07 -0.17 0.08 0.04 0.16 -0.14 14 1 -0.01 -0.05 -0.43 0.02 -0.02 0.16 -0.03 -0.06 -0.25 15 6 0.00 0.04 -0.19 -0.06 -0.05 -0.01 -0.08 -0.05 0.22 16 1 -0.01 -0.11 -0.37 0.00 -0.03 0.04 -0.10 0.19 0.50 17 1 0.09 0.24 -0.26 -0.20 -0.10 -0.02 -0.17 -0.39 0.34 18 8 0.25 -0.06 0.08 0.14 0.29 0.03 0.18 0.11 -0.03 19 16 0.03 0.00 0.08 0.01 -0.02 0.03 0.01 -0.02 -0.03 4 5 6 A A A Frequencies -- 225.4343 254.8423 294.3938 Red. masses -- 3.1017 3.3816 7.3356 Frc consts -- 0.0929 0.1294 0.3746 IR Inten -- 5.3576 3.3133 19.5781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 2 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 3 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 4 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 5 6 0.02 0.01 -0.16 -0.06 0.01 0.01 -0.02 0.07 -0.02 6 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 7 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 8 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 9 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 10 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 11 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 12 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 13 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 14 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 15 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 16 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.08 -0.23 -0.21 17 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 18 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 19 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 7 8 9 A A A Frequencies -- 338.9756 393.0094 410.1083 Red. masses -- 5.8864 9.0052 2.4854 Frc consts -- 0.3985 0.8195 0.2463 IR Inten -- 20.3700 26.3026 12.1236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.05 -0.01 0.13 0.05 0.00 0.02 0.00 -0.16 2 6 -0.03 0.22 0.02 0.09 0.05 0.13 -0.03 -0.03 0.18 3 6 0.01 0.21 0.03 0.12 0.04 0.00 -0.05 -0.03 0.20 4 6 0.11 0.02 0.02 0.20 -0.03 -0.02 0.00 0.01 -0.15 5 6 0.02 -0.14 -0.01 0.20 -0.05 0.11 -0.03 0.00 0.03 6 6 -0.09 -0.14 -0.02 0.19 -0.04 -0.02 -0.02 0.00 0.06 7 1 -0.32 0.06 -0.03 0.10 0.06 -0.08 0.09 0.04 -0.55 8 1 0.28 0.01 0.05 0.25 -0.03 -0.11 0.06 0.05 -0.54 9 1 0.08 -0.26 -0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 10 1 -0.16 -0.24 -0.04 0.17 -0.08 -0.13 -0.02 0.00 0.12 11 8 -0.10 -0.02 0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 12 6 0.10 0.00 0.05 -0.02 0.20 0.10 0.00 0.00 0.00 13 1 0.18 -0.19 0.08 0.12 0.14 0.10 0.11 0.19 -0.05 14 1 0.26 0.04 0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 15 6 -0.07 0.13 -0.01 -0.09 -0.17 -0.05 0.01 0.03 0.00 16 1 -0.20 0.02 -0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 17 1 -0.04 0.26 -0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 18 8 0.02 0.16 -0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 19 16 0.07 -0.19 -0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 437.0483 454.7758 568.7226 Red. masses -- 6.2473 2.7016 6.2545 Frc consts -- 0.7031 0.3292 1.1919 IR Inten -- 21.7162 1.4353 1.5839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.10 -0.03 -0.06 -0.01 0.08 0.03 0.31 0.07 2 6 -0.14 -0.02 -0.12 -0.06 -0.02 0.13 -0.18 0.00 -0.05 3 6 0.11 -0.05 0.06 0.04 0.00 -0.12 -0.14 0.01 0.03 4 6 0.07 0.07 0.06 0.01 0.04 -0.09 0.04 -0.29 -0.06 5 6 0.10 0.14 -0.07 -0.05 0.02 0.19 0.25 -0.03 0.08 6 6 -0.11 0.14 0.08 -0.02 0.05 -0.19 0.22 0.02 0.00 7 1 0.02 0.09 -0.02 -0.04 -0.02 0.19 0.05 0.28 0.11 8 1 -0.05 0.07 0.13 0.00 0.06 -0.23 0.06 -0.26 -0.17 9 1 0.15 0.09 -0.24 -0.10 -0.04 0.56 0.14 0.14 0.14 10 1 -0.17 0.06 0.25 0.04 0.08 -0.57 0.09 -0.17 -0.13 11 8 0.22 -0.13 0.17 0.07 -0.01 0.05 -0.01 0.06 -0.06 12 6 -0.16 -0.11 -0.05 -0.03 -0.03 0.00 -0.10 -0.21 -0.10 13 1 -0.19 -0.27 -0.01 0.06 0.13 -0.04 -0.16 -0.22 -0.09 14 1 -0.08 -0.04 0.09 -0.07 -0.10 -0.16 -0.06 -0.21 -0.12 15 6 0.21 -0.03 0.02 0.06 0.01 0.00 -0.08 0.16 0.02 16 1 0.16 -0.22 -0.25 -0.02 0.08 0.07 -0.02 0.15 0.03 17 1 0.28 0.24 -0.08 0.14 -0.09 0.07 -0.14 0.18 -0.01 18 8 0.09 0.07 -0.04 0.01 0.01 -0.02 -0.03 0.00 0.03 19 16 -0.16 -0.06 -0.04 0.00 -0.02 -0.01 0.01 -0.01 0.03 13 14 15 A A A Frequencies -- 613.8890 639.1747 663.1571 Red. masses -- 6.2113 3.4200 5.8251 Frc consts -- 1.3792 0.8232 1.5093 IR Inten -- 36.0341 26.2284 68.2336 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.04 0.05 -0.03 -0.01 0.08 0.02 -0.10 0.06 2 6 0.14 0.03 -0.09 0.03 0.03 -0.19 0.08 0.00 -0.19 3 6 -0.17 0.06 -0.02 0.00 -0.02 0.22 0.01 -0.04 0.19 4 6 -0.18 -0.07 -0.07 0.05 0.05 -0.07 0.02 0.07 -0.05 5 6 -0.19 -0.10 -0.02 0.01 0.00 0.08 -0.05 0.02 0.05 6 6 0.20 -0.12 -0.01 -0.02 0.01 -0.08 -0.02 0.00 -0.06 7 1 0.02 -0.05 0.24 -0.09 -0.04 0.36 -0.01 -0.12 0.34 8 1 -0.07 -0.08 -0.04 0.10 0.07 -0.39 0.05 0.09 -0.32 9 1 -0.30 0.09 0.10 0.02 -0.06 0.20 -0.04 -0.04 0.13 10 1 0.28 0.02 0.01 0.00 0.01 -0.22 0.05 0.09 -0.12 11 8 0.21 -0.17 0.10 -0.07 -0.14 0.04 0.03 0.32 -0.17 12 6 0.08 0.08 0.01 0.03 0.00 -0.10 0.01 0.03 -0.02 13 1 0.05 0.06 0.02 -0.11 -0.34 0.00 -0.12 -0.21 0.04 14 1 0.12 0.12 0.07 0.06 0.15 0.23 0.17 0.10 0.20 15 6 -0.03 0.24 0.07 -0.06 -0.12 0.04 0.08 0.08 0.03 16 1 -0.13 0.07 -0.18 0.00 -0.32 -0.19 0.46 0.01 0.02 17 1 -0.03 0.48 -0.05 -0.19 0.14 -0.10 0.03 0.23 -0.06 18 8 0.05 0.02 -0.02 -0.02 0.01 0.00 0.00 -0.01 0.05 19 16 -0.13 0.02 -0.02 0.05 0.10 -0.01 -0.09 -0.18 0.05 16 17 18 A A A Frequencies -- 746.8980 792.7394 828.0834 Red. masses -- 4.9316 1.2670 4.6034 Frc consts -- 1.6209 0.4691 1.8598 IR Inten -- 22.7720 47.8021 13.0650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 2 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 3 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 4 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 5 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 6 6 0.00 0.05 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 7 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 8 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 9 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 10 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 11 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 12 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 13 1 -0.31 0.39 0.14 -0.04 -0.16 0.01 0.03 -0.14 -0.02 14 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 15 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 16 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 17 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 18 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 19 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 19 20 21 A A A Frequencies -- 854.8277 873.4667 897.4847 Red. masses -- 1.9665 2.7201 1.4065 Frc consts -- 0.8467 1.2227 0.6675 IR Inten -- 41.3577 16.5874 10.1471 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 -0.02 0.01 0.09 2 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 0.01 0.01 -0.05 3 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 4 6 0.02 0.10 0.05 -0.06 -0.15 0.02 0.02 0.01 -0.09 5 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 -0.03 6 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 -0.02 -0.01 0.06 7 1 0.00 -0.02 0.20 -0.19 0.07 0.25 0.06 0.06 -0.51 8 1 0.15 0.12 -0.26 -0.11 -0.10 -0.31 -0.09 -0.05 0.53 9 1 0.03 -0.03 -0.32 0.03 0.08 -0.26 -0.03 -0.02 0.18 10 1 0.10 0.01 -0.11 -0.16 -0.07 -0.06 0.05 0.02 -0.43 11 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 0.01 -0.02 12 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 0.02 -0.02 0.05 13 1 -0.38 0.47 0.03 0.22 0.38 0.02 -0.12 0.18 0.02 14 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 0.12 -0.10 -0.11 15 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 -0.01 -0.03 0.06 16 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 0.11 -0.19 -0.12 17 1 -0.04 0.00 0.00 0.12 -0.08 0.01 -0.04 0.19 -0.05 18 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.02 19 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 943.8367 971.1498 984.4205 Red. masses -- 1.6089 1.7346 1.7161 Frc consts -- 0.8445 0.9639 0.9798 IR Inten -- 2.2879 8.7264 0.4704 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.10 0.01 0.01 -0.09 0.01 0.01 -0.07 2 6 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.02 0.01 -0.08 -0.02 -0.01 0.12 0.01 0.00 -0.06 4 6 0.02 0.02 -0.05 0.00 0.00 -0.10 -0.01 0.00 0.11 5 6 -0.02 -0.01 0.09 0.00 0.00 0.00 0.02 0.01 -0.15 6 6 0.00 -0.01 0.04 -0.02 0.00 0.10 -0.02 -0.01 0.13 7 1 -0.08 -0.04 0.47 -0.06 -0.04 0.41 -0.04 -0.02 0.25 8 1 -0.03 -0.01 0.29 -0.08 -0.05 0.43 0.08 0.05 -0.43 9 1 0.09 0.03 -0.50 -0.02 0.02 0.01 -0.09 -0.06 0.58 10 1 0.04 0.01 -0.19 0.08 0.05 -0.47 0.09 0.04 -0.52 11 8 0.00 0.01 -0.03 -0.01 -0.02 0.03 0.00 0.01 -0.01 12 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.17 -0.10 -0.02 0.04 -0.01 0.00 0.06 -0.02 -0.01 14 1 -0.15 0.04 0.05 -0.01 0.01 0.00 -0.06 0.00 0.00 15 6 -0.04 -0.03 0.11 0.05 0.04 -0.13 -0.02 -0.01 0.05 16 1 0.12 -0.29 -0.22 -0.10 0.33 0.25 0.03 -0.12 -0.09 17 1 -0.05 0.35 -0.08 0.01 -0.38 0.08 0.01 0.14 -0.03 18 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 19 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1057.9826 1070.2410 1092.8264 Red. masses -- 2.3408 5.3063 1.7066 Frc consts -- 1.5437 3.5810 1.2008 IR Inten -- 95.0162 124.5478 40.0529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.02 0.17 -0.05 0.03 0.04 0.00 0.03 2 6 0.06 -0.07 -0.09 -0.11 0.17 -0.03 -0.02 0.04 -0.07 3 6 0.05 0.05 0.03 -0.12 -0.16 -0.02 -0.04 -0.05 0.00 4 6 -0.07 0.01 -0.01 0.17 0.00 0.03 0.05 0.02 0.01 5 6 0.01 -0.08 -0.01 -0.04 0.19 0.01 0.00 0.05 0.00 6 6 0.02 0.07 0.00 -0.05 -0.18 -0.02 -0.01 -0.05 -0.01 7 1 0.13 0.04 -0.10 -0.38 0.00 -0.10 -0.16 0.03 -0.10 8 1 0.15 -0.01 -0.01 -0.40 0.05 -0.06 -0.13 0.04 -0.03 9 1 -0.07 0.09 0.00 0.17 -0.25 0.00 0.07 -0.11 0.00 10 1 -0.12 -0.14 -0.03 0.27 0.29 0.07 0.05 0.03 0.00 11 8 -0.01 0.00 0.00 -0.05 -0.05 -0.02 0.00 0.00 0.00 12 6 0.00 -0.01 0.06 -0.06 0.00 0.04 -0.01 -0.01 0.03 13 1 0.66 0.12 -0.05 0.14 0.10 -0.02 0.71 0.06 -0.04 14 1 -0.58 -0.05 -0.08 0.17 -0.09 -0.13 -0.59 0.01 -0.02 15 6 0.02 0.00 0.00 0.06 0.08 0.02 -0.01 0.01 -0.01 16 1 -0.06 0.01 -0.01 0.08 0.04 0.03 0.07 0.04 0.05 17 1 -0.03 -0.01 -0.01 0.06 -0.06 0.06 -0.02 -0.01 0.00 18 8 -0.01 0.01 0.19 -0.01 0.01 0.27 0.00 0.00 -0.13 19 16 0.00 -0.01 -0.09 0.01 0.00 -0.14 0.00 0.00 0.08 28 29 30 A A A Frequencies -- 1114.5500 1151.4932 1155.4127 Red. masses -- 5.7809 1.2205 1.3538 Frc consts -- 4.2310 0.9535 1.0648 IR Inten -- 37.1583 4.8649 4.1033 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 -0.01 0.00 -0.04 0.00 -0.05 -0.05 -0.01 2 6 0.05 0.09 0.00 0.01 0.04 0.01 0.02 0.00 0.01 3 6 -0.10 0.10 0.04 -0.01 0.06 -0.03 0.03 0.01 -0.01 4 6 0.01 0.00 -0.01 0.01 -0.05 0.00 -0.04 0.05 0.00 5 6 0.09 0.05 0.02 -0.01 0.00 0.00 0.08 0.05 0.02 6 6 0.02 -0.03 0.00 -0.01 0.03 0.00 0.07 -0.06 0.01 7 1 -0.24 -0.07 -0.05 -0.03 -0.03 -0.02 -0.48 -0.02 -0.08 8 1 -0.07 0.01 0.03 0.28 -0.07 0.01 -0.39 0.09 -0.06 9 1 0.07 0.07 0.02 -0.08 0.15 0.00 -0.16 0.52 0.02 10 1 0.08 0.05 0.02 0.18 0.30 0.06 -0.17 -0.40 -0.06 11 8 0.28 0.18 0.09 0.01 0.00 0.05 -0.01 -0.01 0.01 12 6 -0.09 -0.05 0.00 -0.04 -0.01 0.00 0.00 -0.01 -0.01 13 1 0.05 -0.05 -0.01 0.04 -0.06 0.00 -0.09 0.01 0.00 14 1 -0.03 -0.10 -0.12 0.01 -0.05 -0.07 -0.02 0.00 0.01 15 6 -0.33 -0.26 -0.15 0.00 -0.04 -0.03 0.02 0.02 0.00 16 1 -0.61 -0.10 -0.18 0.58 0.00 0.17 0.16 0.01 0.04 17 1 0.26 -0.10 0.00 -0.59 -0.07 -0.14 -0.19 -0.01 -0.04 18 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 19 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.5003 1204.3911 1234.9816 Red. masses -- 1.3677 1.1580 1.1516 Frc consts -- 1.0890 0.9896 1.0348 IR Inten -- 22.1927 39.4025 44.1401 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.01 0.01 0.02 0.00 0.02 -0.02 0.00 2 6 0.00 -0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 3 6 -0.02 -0.06 -0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 4 6 -0.01 0.07 0.01 0.00 -0.01 0.00 0.05 0.01 0.01 5 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 6 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 7 1 0.28 0.03 0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 8 1 -0.26 0.09 -0.05 0.05 -0.01 0.01 0.28 -0.01 0.04 9 1 0.24 -0.48 -0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 10 1 -0.26 -0.38 -0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 11 8 0.04 0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 13 1 -0.02 0.05 0.00 -0.40 0.48 -0.08 0.24 0.42 -0.12 14 1 0.10 0.04 0.06 -0.45 0.22 0.46 0.27 0.16 0.39 15 6 -0.07 0.01 -0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 16 1 0.29 0.07 0.13 0.03 0.01 0.02 -0.01 0.05 0.07 17 1 -0.42 0.00 -0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 18 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 19 16 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1242.6898 1245.3155 1275.8431 Red. masses -- 1.1651 1.2209 1.4346 Frc consts -- 1.0601 1.1156 1.3758 IR Inten -- 19.1413 4.0269 45.4633 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 2 6 0.03 0.04 0.01 0.03 0.03 0.01 0.06 -0.01 0.01 3 6 -0.06 0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 4 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 5 6 -0.01 0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 6 6 -0.03 0.00 -0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 7 1 0.14 -0.01 0.02 0.02 0.00 0.00 -0.32 0.00 -0.05 8 1 0.27 -0.02 0.04 0.29 -0.03 0.05 0.20 0.01 0.04 9 1 -0.04 0.08 0.00 -0.03 0.07 0.00 0.22 -0.35 0.00 10 1 -0.24 -0.32 -0.07 -0.22 -0.28 -0.06 -0.02 -0.06 -0.01 11 8 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 12 6 0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 13 1 -0.17 -0.11 0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 14 1 -0.25 -0.04 -0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 15 6 -0.01 0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 16 1 0.27 -0.31 -0.33 0.00 0.30 0.42 0.41 0.01 0.14 17 1 0.14 -0.48 0.25 0.18 0.47 -0.18 0.48 0.03 0.10 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1282.1193 1304.2816 1347.8124 Red. masses -- 2.0815 1.3121 4.2189 Frc consts -- 2.0160 1.3151 4.5155 IR Inten -- 33.1551 16.4385 1.8408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.05 0.00 0.01 0.14 0.11 0.03 2 6 -0.06 -0.13 -0.02 0.04 -0.01 0.00 0.24 0.05 0.05 3 6 0.05 -0.16 -0.01 -0.04 -0.01 -0.01 0.21 -0.05 0.03 4 6 0.03 0.05 0.01 -0.03 -0.01 0.00 0.10 -0.15 0.00 5 6 -0.01 0.01 0.00 -0.02 0.04 0.00 -0.16 -0.07 -0.03 6 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.14 0.11 -0.01 7 1 -0.60 0.10 -0.09 -0.34 0.03 -0.05 -0.42 0.15 -0.05 8 1 0.65 -0.02 0.11 0.33 -0.04 0.05 -0.45 -0.10 -0.08 9 1 -0.08 0.16 0.00 0.09 -0.18 0.00 -0.24 0.11 -0.03 10 1 0.06 0.10 0.02 -0.17 -0.21 -0.05 -0.32 -0.17 -0.07 11 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 -0.01 0.00 12 6 0.09 0.07 0.02 -0.06 -0.01 -0.01 -0.17 -0.07 -0.03 13 1 -0.01 -0.10 0.05 0.12 0.02 -0.02 0.07 0.00 -0.04 14 1 0.09 -0.01 -0.09 0.18 0.00 0.04 0.13 -0.03 0.03 15 6 -0.14 0.07 -0.03 0.11 -0.02 0.03 -0.13 0.06 -0.02 16 1 0.09 0.04 0.02 -0.52 -0.05 -0.20 0.13 0.07 0.09 17 1 0.05 -0.01 0.03 -0.50 -0.07 -0.09 0.14 0.09 0.01 18 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 16 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.8337 1535.3078 1645.1765 Red. masses -- 4.6889 4.9090 10.4050 Frc consts -- 6.0336 6.8177 16.5927 IR Inten -- 18.5228 35.4855 0.8804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.18 0.02 -0.20 0.08 -0.03 0.27 -0.13 0.03 2 6 0.24 -0.11 0.03 0.23 0.16 0.05 -0.17 0.44 0.01 3 6 -0.26 -0.05 -0.05 0.17 -0.19 0.01 0.11 -0.32 -0.01 4 6 0.06 0.17 0.03 -0.20 -0.04 -0.04 -0.34 0.19 -0.04 5 6 0.17 -0.17 0.01 0.04 0.22 0.03 0.26 -0.40 0.01 6 6 -0.20 -0.12 -0.04 0.00 -0.23 -0.02 -0.08 0.19 0.00 7 1 0.05 0.14 0.02 0.49 0.01 0.08 -0.03 -0.03 -0.01 8 1 -0.09 0.15 0.00 0.48 -0.09 0.07 0.18 0.07 0.03 9 1 -0.17 0.52 0.02 0.18 -0.15 0.02 -0.02 0.14 0.01 10 1 0.22 0.47 0.08 0.21 0.14 0.05 -0.07 0.06 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.08 0.00 -0.01 -0.07 -0.05 -0.02 0.00 -0.03 0.00 13 1 0.03 -0.04 0.00 -0.07 -0.03 0.01 -0.07 0.01 0.00 14 1 0.12 0.00 0.00 -0.09 -0.02 -0.03 -0.20 0.00 -0.04 15 6 0.07 -0.01 0.01 -0.04 0.05 0.00 -0.02 0.04 0.00 16 1 -0.07 -0.02 -0.05 -0.11 0.05 0.02 -0.12 0.04 0.03 17 1 -0.06 -0.04 0.01 -0.08 0.06 -0.04 -0.08 0.05 -0.06 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.7313 2648.0511 2663.5547 Red. masses -- 10.6630 1.0840 1.0861 Frc consts -- 17.0570 4.4785 4.5398 IR Inten -- 16.8190 51.2213 102.2537 Atom AN X Y Z X Y Z X Y Z 1 6 0.41 0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.18 -0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.26 0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.35 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.15 0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.16 0.09 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.15 0.02 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 6 0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.04 -0.08 13 1 0.06 0.02 -0.03 0.00 0.00 -0.01 0.06 0.16 0.71 14 1 0.08 0.00 0.05 0.00 0.00 0.00 -0.04 -0.62 0.27 15 6 0.00 -0.03 0.00 0.02 0.01 -0.08 0.00 0.00 0.00 16 1 0.15 -0.03 0.01 -0.09 -0.45 0.33 0.00 0.00 0.00 17 1 0.10 -0.01 0.02 -0.17 0.34 0.73 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.6835 2732.1747 2747.7722 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5290 4.6097 4.7578 IR Inten -- 65.6018 102.8059 26.1360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 2 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 7 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 8 1 0.00 0.05 0.01 0.00 0.01 0.00 0.05 0.61 0.07 9 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 10 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 11 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 13 1 0.00 0.00 -0.03 0.05 0.11 0.67 0.00 0.00 0.03 14 1 0.00 -0.03 0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 15 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.15 -0.62 0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 17 1 0.12 -0.20 -0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.5020 2757.7771 2767.3074 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7762 4.8018 4.8693 IR Inten -- 46.2682 205.9950 130.5776 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 5 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 6 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 7 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 8 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 9 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 10 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 14 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 17 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.868452448.996332931.67808 X 0.99998 -0.00115 0.00654 Y 0.00097 0.99966 0.02608 Z -0.00657 -0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14884 0.73693 0.61560 Zero-point vibrational energy 355782.1 (Joules/Mol) 85.03397 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.06 139.92 203.28 324.35 366.66 (Kelvin) 423.57 487.71 565.45 590.05 628.81 654.32 818.26 883.25 919.63 954.13 1074.62 1140.57 1191.43 1229.90 1256.72 1291.28 1357.97 1397.27 1416.36 1522.20 1539.84 1572.33 1603.59 1656.74 1662.38 1672.58 1732.85 1776.86 1787.95 1791.73 1835.65 1844.68 1876.57 1939.20 2126.27 2208.96 2367.04 2370.71 3809.95 3832.26 3901.50 3930.99 3953.43 3960.23 3967.82 3981.53 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099704 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021696 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.344 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.631 25.901 Vibration 1 0.593 1.984 5.978 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137886D-45 -45.860479 -105.597656 Total V=0 0.294972D+17 16.469781 37.923072 Vib (Bot) 0.183232D-59 -59.736998 -137.549520 Vib (Bot) 1 0.743744D+01 0.871423 2.006527 Vib (Bot) 2 0.211148D+01 0.324587 0.747389 Vib (Bot) 3 0.143863D+01 0.157950 0.363694 Vib (Bot) 4 0.875414D+00 -0.057786 -0.133058 Vib (Bot) 5 0.764082D+00 -0.116860 -0.269080 Vib (Bot) 6 0.648018D+00 -0.188413 -0.433837 Vib (Bot) 7 0.548137D+00 -0.261111 -0.601230 Vib (Bot) 8 0.455825D+00 -0.341202 -0.785646 Vib (Bot) 9 0.431369D+00 -0.365151 -0.840792 Vib (Bot) 10 0.396470D+00 -0.401790 -0.925155 Vib (Bot) 11 0.375616D+00 -0.425256 -0.979189 Vib (Bot) 12 0.270957D+00 -0.567099 -1.305794 Vib (Bot) 13 0.239755D+00 -0.620232 -1.428137 Vib (V=0) 0.391979D+03 2.593262 5.971207 Vib (V=0) 1 0.795423D+01 0.900598 2.073704 Vib (V=0) 2 0.266987D+01 0.426490 0.982031 Vib (V=0) 3 0.202305D+01 0.306006 0.704604 Vib (V=0) 4 0.150814D+01 0.178442 0.410878 Vib (V=0) 5 0.141314D+01 0.150185 0.345813 Vib (V=0) 6 0.131849D+01 0.120077 0.276488 Vib (V=0) 7 0.124193D+01 0.094096 0.216664 Vib (V=0) 8 0.117659D+01 0.070626 0.162622 Vib (V=0) 9 0.116036D+01 0.064594 0.148733 Vib (V=0) 10 0.113811D+01 0.056185 0.129372 Vib (V=0) 11 0.112537D+01 0.051295 0.118112 Vib (V=0) 12 0.106870D+01 0.028855 0.066441 Vib (V=0) 13 0.105451D+01 0.023051 0.053077 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879031D+06 5.944004 13.686576 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020415 -0.000018727 -0.000002266 2 6 -0.000028861 -0.000021695 0.000004026 3 6 0.000023675 0.000026402 0.000004413 4 6 0.000021066 -0.000008445 -0.000000557 5 6 -0.000019824 0.000001809 0.000001409 6 6 -0.000009633 0.000018414 0.000000021 7 1 -0.000002403 -0.000001734 0.000000088 8 1 0.000000159 0.000002302 0.000000058 9 1 0.000000534 0.000002991 0.000000446 10 1 -0.000002540 -0.000001521 -0.000000878 11 8 -0.000010651 -0.000025293 -0.000003514 12 6 0.000027176 -0.000010696 -0.000018876 13 1 0.000002968 0.000006007 0.000012105 14 1 -0.000002992 0.000004950 -0.000004175 15 6 -0.000014762 -0.000014857 -0.000000370 16 1 0.000003410 0.000014774 0.000003848 17 1 0.000006098 0.000002700 -0.000002962 18 8 -0.000001655 -0.000013993 0.000004795 19 16 -0.000012180 0.000036611 0.000002389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036611 RMS 0.000012854 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023840 RMS 0.000006263 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 --- 0.00036 0.00352 0.00793 0.01149 0.01232 Eigenvalues --- 0.01809 0.01969 0.02353 0.02668 0.02785 Eigenvalues --- 0.02986 0.03454 0.03748 0.04497 0.04649 Eigenvalues --- 0.05246 0.07475 0.08163 0.08951 0.09219 Eigenvalues --- 0.09856 0.10803 0.10922 0.11177 0.11237 Eigenvalues --- 0.14544 0.15119 0.15603 0.15767 0.16057 Eigenvalues --- 0.16702 0.19062 0.20717 0.24198 0.24974 Eigenvalues --- 0.25232 0.25452 0.26351 0.26496 0.27451 Eigenvalues --- 0.28060 0.28149 0.35999 0.37662 0.40955 Eigenvalues --- 0.48204 0.49703 0.52443 0.53121 0.54005 Eigenvalues --- 0.68857 Angle between quadratic step and forces= 53.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013372 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66256 -0.00001 0.00000 -0.00008 -0.00008 2.66248 R2 2.63281 0.00002 0.00000 0.00009 0.00009 2.63290 R3 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R4 2.65447 0.00002 0.00000 0.00011 0.00011 2.65458 R5 2.81650 0.00000 0.00000 0.00002 0.00002 2.81652 R6 2.65776 0.00000 0.00000 -0.00007 -0.00007 2.65769 R7 2.84454 -0.00001 0.00000 -0.00003 -0.00003 2.84451 R8 2.63323 0.00002 0.00000 0.00009 0.00009 2.63332 R9 2.05949 0.00000 0.00000 0.00001 0.00001 2.05949 R10 2.64570 0.00000 0.00000 -0.00005 -0.00005 2.64565 R11 2.05651 0.00000 0.00000 0.00000 0.00000 2.05652 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 2.69690 0.00000 0.00000 0.00000 0.00000 2.69690 R14 3.18859 -0.00002 0.00000 -0.00011 -0.00011 3.18848 R15 2.09674 0.00001 0.00000 0.00005 0.00005 2.09679 R16 2.09410 0.00000 0.00000 0.00000 0.00000 2.09409 R17 3.44501 -0.00002 0.00000 -0.00011 -0.00011 3.44490 R18 2.09958 0.00001 0.00000 0.00004 0.00004 2.09963 R19 2.10121 0.00001 0.00000 0.00003 0.00003 2.10124 R20 2.76656 -0.00001 0.00000 -0.00003 -0.00003 2.76654 A1 2.10867 0.00000 0.00000 0.00000 0.00000 2.10868 A2 2.08770 0.00000 0.00000 0.00004 0.00004 2.08774 A3 2.08681 0.00000 0.00000 -0.00004 -0.00004 2.08676 A4 2.08044 0.00000 0.00000 0.00001 0.00001 2.08045 A5 2.05703 0.00000 0.00000 0.00004 0.00004 2.05707 A6 2.14553 -0.00001 0.00000 -0.00005 -0.00005 2.14548 A7 2.08627 0.00000 0.00000 -0.00002 -0.00002 2.08626 A8 2.16010 0.00000 0.00000 -0.00004 -0.00004 2.16006 A9 2.03645 0.00001 0.00000 0.00006 0.00006 2.03651 A10 2.10882 0.00000 0.00000 0.00001 0.00001 2.10883 A11 2.08849 0.00000 0.00000 0.00003 0.00003 2.08852 A12 2.08588 0.00000 0.00000 -0.00005 -0.00005 2.08584 A13 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A14 2.09736 0.00000 0.00000 -0.00004 -0.00004 2.09731 A15 2.09637 0.00000 0.00000 0.00005 0.00005 2.09642 A16 2.09271 0.00000 0.00000 -0.00001 -0.00001 2.09271 A17 2.09573 0.00000 0.00000 -0.00004 -0.00004 2.09569 A18 2.09474 0.00000 0.00000 0.00005 0.00005 2.09479 A19 2.05599 0.00000 0.00000 0.00003 0.00003 2.05603 A20 1.91361 -0.00001 0.00000 -0.00013 -0.00013 1.91348 A21 1.93649 0.00000 0.00000 -0.00005 -0.00005 1.93645 A22 1.98420 0.00001 0.00000 0.00005 0.00005 1.98425 A23 1.85340 0.00001 0.00000 0.00012 0.00012 1.85352 A24 1.87508 0.00000 0.00000 -0.00005 -0.00005 1.87503 A25 1.89553 0.00000 0.00000 0.00006 0.00006 1.89559 A26 2.00159 0.00000 0.00000 -0.00002 -0.00002 2.00157 A27 1.92871 0.00000 0.00000 0.00004 0.00004 1.92875 A28 1.78347 0.00001 0.00000 0.00009 0.00009 1.78357 A29 1.88235 0.00000 0.00000 -0.00002 -0.00002 1.88234 A30 1.90908 -0.00001 0.00000 -0.00011 -0.00011 1.90897 A31 1.69662 0.00000 0.00000 -0.00003 -0.00003 1.69659 A32 1.91615 0.00001 0.00000 0.00023 0.00023 1.91639 A33 1.87766 0.00000 0.00000 0.00001 0.00001 1.87767 A34 3.78507 0.00001 0.00000 0.00007 0.00007 3.78514 A35 4.16795 0.00000 0.00000 -0.00007 -0.00007 4.16788 D1 0.00021 0.00000 0.00000 -0.00007 -0.00007 0.00014 D2 3.12203 0.00000 0.00000 -0.00008 -0.00008 3.12195 D3 3.13873 0.00000 0.00000 -0.00005 -0.00005 3.13867 D4 -0.02263 0.00000 0.00000 -0.00006 -0.00006 -0.02270 D5 -0.00023 0.00000 0.00000 -0.00001 -0.00001 -0.00024 D6 3.13925 0.00000 0.00000 -0.00001 -0.00001 3.13924 D7 -3.13875 0.00000 0.00000 -0.00003 -0.00003 -3.13877 D8 0.00073 0.00000 0.00000 -0.00003 -0.00003 0.00070 D9 -0.00173 0.00000 0.00000 0.00009 0.00009 -0.00164 D10 -3.11354 0.00000 0.00000 0.00014 0.00014 -3.11340 D11 -3.12251 0.00000 0.00000 0.00010 0.00010 -3.12240 D12 0.04887 0.00000 0.00000 0.00015 0.00015 0.04902 D13 -1.42661 0.00000 0.00000 -0.00018 -0.00018 -1.42680 D14 0.61512 0.00000 0.00000 -0.00015 -0.00015 0.61497 D15 2.75761 0.00000 0.00000 -0.00007 -0.00007 2.75754 D16 1.69442 0.00000 0.00000 -0.00020 -0.00020 1.69423 D17 -2.54703 0.00000 0.00000 -0.00016 -0.00016 -2.54719 D18 -0.40454 0.00000 0.00000 -0.00008 -0.00008 -0.40462 D19 0.00334 0.00000 0.00000 -0.00004 -0.00004 0.00330 D20 -3.13602 0.00000 0.00000 -0.00004 -0.00004 -3.13606 D21 3.11722 0.00000 0.00000 -0.00008 -0.00008 3.11714 D22 -0.02214 0.00000 0.00000 -0.00008 -0.00008 -0.02222 D23 -0.23469 0.00000 0.00000 -0.00015 -0.00015 -0.23483 D24 1.89717 0.00000 0.00000 -0.00015 -0.00015 1.89702 D25 2.93591 0.00000 0.00000 -0.00010 -0.00010 2.93580 D26 -1.21542 0.00000 0.00000 -0.00011 -0.00011 -1.21553 D27 -0.00336 0.00000 0.00000 -0.00005 -0.00005 -0.00340 D28 3.14088 0.00000 0.00000 -0.00003 -0.00003 3.14086 D29 3.13600 0.00000 0.00000 -0.00004 -0.00004 3.13596 D30 -0.00294 0.00000 0.00000 -0.00002 -0.00002 -0.00297 D31 0.00179 0.00000 0.00000 0.00007 0.00007 0.00185 D32 -3.13769 0.00000 0.00000 0.00007 0.00007 -3.13762 D33 3.14073 0.00000 0.00000 0.00005 0.00005 3.14078 D34 0.00126 0.00000 0.00000 0.00005 0.00005 0.00131 D35 0.84745 0.00000 0.00000 0.00012 0.00012 0.84757 D36 2.96269 0.00000 0.00000 0.00019 0.00019 2.96287 D37 -1.30937 0.00000 0.00000 0.00009 0.00009 -1.30928 D38 -1.06449 -0.00001 0.00000 -0.00005 -0.00005 -1.06454 D39 0.88433 0.00000 0.00000 0.00002 0.00002 0.88435 D40 0.79645 0.00000 0.00000 0.00002 0.00002 0.79647 D41 -1.18372 -0.00001 0.00000 -0.00023 -0.00023 -1.18395 D42 -1.32413 0.00001 0.00000 0.00018 0.00018 -1.32395 D43 2.97889 0.00000 0.00000 -0.00006 -0.00006 2.97883 D44 2.96128 0.00000 0.00000 0.00004 0.00004 2.96132 D45 0.98112 -0.00001 0.00000 -0.00021 -0.00021 0.98091 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000696 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.591368D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.409 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4047 -DE/DX = 0.0 ! ! R5 R(2,12) 1.4904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4064 -DE/DX = 0.0 ! ! R7 R(3,15) 1.5053 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3934 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0898 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0883 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0888 -DE/DX = 0.0 ! ! R13 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R14 R(11,19) 1.6873 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1095 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1081 -DE/DX = 0.0 ! ! R17 R(12,19) 1.823 -DE/DX = 0.0 ! ! R18 R(15,16) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,17) 1.1119 -DE/DX = 0.0 ! ! R20 R(18,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.818 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6166 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.5652 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.2004 -DE/DX = 0.0 ! ! A5 A(1,2,12) 117.8593 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.93 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5347 -DE/DX = 0.0 ! ! A8 A(2,3,15) 123.7648 -DE/DX = 0.0 ! ! A9 A(4,3,15) 116.6799 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8262 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.6614 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.5122 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.7169 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.1697 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1133 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9036 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0765 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0198 -DE/DX = 0.0 ! ! A19 A(15,11,19) 117.7998 -DE/DX = 0.0 ! ! A20 A(2,12,13) 109.6419 -DE/DX = 0.0 ! ! A21 A(2,12,14) 110.9529 -DE/DX = 0.0 ! ! A22 A(2,12,19) 113.6861 -DE/DX = 0.0 ! ! A23 A(13,12,14) 106.1919 -DE/DX = 0.0 ! ! A24 A(13,12,19) 107.4342 -DE/DX = 0.0 ! ! A25 A(14,12,19) 108.606 -DE/DX = 0.0 ! ! A26 A(3,15,11) 114.6828 -DE/DX = 0.0 ! ! A27 A(3,15,17) 110.507 -DE/DX = 0.0 ! ! A28 A(11,15,16) 102.1855 -DE/DX = 0.0 ! ! A29 A(11,15,17) 107.8509 -DE/DX = 0.0 ! ! A30 A(16,15,17) 109.3824 -DE/DX = 0.0 ! ! A31 A(11,19,12) 97.2091 -DE/DX = 0.0 ! ! A32 A(11,19,18) 109.7874 -DE/DX = 0.0 ! ! A33 A(12,19,18) 107.582 -DE/DX = 0.0 ! ! A34 L(3,15,16,11,-1) 216.8683 -DE/DX = 0.0 ! ! A35 L(3,15,16,11,-2) 238.8057 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0119 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 178.8794 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8357 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) -1.2967 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0129 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.8657 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.8369 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0417 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0993 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) -178.3927 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) -178.9064 -DE/DX = 0.0 ! ! D12 D(12,2,3,15) 2.8002 -DE/DX = 0.0 ! ! D13 D(1,2,12,13) -81.7389 -DE/DX = 0.0 ! ! D14 D(1,2,12,14) 35.2435 -DE/DX = 0.0 ! ! D15 D(1,2,12,19) 157.9992 -DE/DX = 0.0 ! ! D16 D(3,2,12,13) 97.0833 -DE/DX = 0.0 ! ! D17 D(3,2,12,14) -145.9343 -DE/DX = 0.0 ! ! D18 D(3,2,12,19) -23.1785 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.1911 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.6808 -DE/DX = 0.0 ! ! D21 D(15,3,4,5) 178.6034 -DE/DX = 0.0 ! ! D22 D(15,3,4,8) -1.2686 -DE/DX = 0.0 ! ! D23 D(2,3,15,11) -13.4466 -DE/DX = 0.0 ! ! D24 D(2,3,15,17) 108.6999 -DE/DX = 0.0 ! ! D25 D(4,3,15,11) 168.2152 -DE/DX = 0.0 ! ! D26 D(4,3,15,17) -69.6384 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.1924 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 179.9593 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) 179.6797 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.1686 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.1023 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.7763 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.9507 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.0721 -DE/DX = 0.0 ! ! D35 D(19,11,15,3) 48.5552 -DE/DX = 0.0 ! ! D36 D(19,11,15,16) 169.7495 -DE/DX = 0.0 ! ! D37 D(19,11,15,17) -75.0216 -DE/DX = 0.0 ! ! D38 D(15,11,19,12) -60.991 -DE/DX = 0.0 ! ! D39 D(15,11,19,18) 50.6686 -DE/DX = 0.0 ! ! D40 D(2,12,19,11) 45.633 -DE/DX = 0.0 ! ! D41 D(2,12,19,18) -67.8223 -DE/DX = 0.0 ! ! D42 D(13,12,19,11) -75.867 -DE/DX = 0.0 ! ! D43 D(13,12,19,18) 170.6778 -DE/DX = 0.0 ! ! D44 D(14,12,19,11) 169.669 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 16 22:29:53 2017.