Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040919/Gau-54034.inp" -scrdir="/home/scan-user-1/run/10040919/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 54035. 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.485632.cx1/rwf --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.69403 -1.50491 0.10993 C -0.58873 -0.64138 0.22228 C -0.77824 0.74682 0.1 C -2.07128 1.24883 -0.12863 C -3.16171 0.38685 -0.23464 C -2.9716 -0.99517 -0.11486 H -1.54995 -2.58014 0.20645 H -2.22547 2.32392 -0.2215 H -4.15909 0.78684 -0.40907 H -3.82203 -1.67087 -0.1962 O 2.36048 0.94366 0.47222 C 0.75953 -1.21242 0.47471 H 1.00832 -1.16673 1.5571 H 0.84104 -2.28089 0.20956 C 0.33762 1.75482 0.20333 H 0.21393 2.38546 1.11399 H 0.35613 2.41569 -0.68929 O 4.00578 -0.91625 0.01993 S 2.65989 -0.5217 -0.3922 Add virtual bond connecting atoms C12 and S19 Dist= 4.16D+00. Add virtual bond connecting atoms C15 and O11 Dist= 4.15D+00. The following ModRedundant input section has been read: B 11 15 F B 12 19 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4071 estimate D2E/DX2 ! ! R2 R(1,6) 1.3938 estimate D2E/DX2 ! ! R3 R(1,7) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4064 estimate D2E/DX2 ! ! R5 R(2,12) 1.4858 estimate D2E/DX2 ! ! R6 R(3,4) 1.4058 estimate D2E/DX2 ! ! R7 R(3,15) 1.5073 estimate D2E/DX2 ! ! R8 R(4,5) 1.394 estimate D2E/DX2 ! ! R9 R(4,8) 1.0901 estimate D2E/DX2 ! ! R10 R(5,6) 1.4002 estimate D2E/DX2 ! ! R11 R(5,9) 1.0887 estimate D2E/DX2 ! ! R12 R(6,10) 1.0892 estimate D2E/DX2 ! ! R13 R(11,15) 2.196 Frozen ! ! R14 R(11,19) 1.7275 estimate D2E/DX2 ! ! R15 R(12,13) 1.1115 estimate D2E/DX2 ! ! R16 R(12,14) 1.1039 estimate D2E/DX2 ! ! R17 R(12,19) 2.2 Frozen ! ! R18 R(15,16) 1.1146 estimate D2E/DX2 ! ! R19 R(15,17) 1.1108 estimate D2E/DX2 ! ! R20 R(18,19) 1.4618 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.561 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.661 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.7766 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.5352 estimate D2E/DX2 ! ! A5 A(1,2,12) 119.373 estimate D2E/DX2 ! ! A6 A(3,2,12) 121.0912 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3774 estimate D2E/DX2 ! ! A8 A(2,3,15) 123.6683 estimate D2E/DX2 ! ! A9 A(4,3,15) 116.9541 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.7334 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.7462 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.5202 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.8425 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.1084 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.0491 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.95 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.0561 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.9939 estimate D2E/DX2 ! ! A19 A(15,11,19) 114.3135 estimate D2E/DX2 ! ! A20 A(2,12,13) 110.6556 estimate D2E/DX2 ! ! A21 A(2,12,14) 113.465 estimate D2E/DX2 ! ! A22 A(2,12,19) 126.5995 estimate D2E/DX2 ! ! A23 A(13,12,14) 104.9014 estimate D2E/DX2 ! ! A24 A(13,12,19) 100.2224 estimate D2E/DX2 ! ! A25 A(14,12,19) 98.3639 estimate D2E/DX2 ! ! A26 A(3,15,11) 116.316 estimate D2E/DX2 ! ! A27 A(3,15,16) 110.6249 estimate D2E/DX2 ! ! A28 A(3,15,17) 110.8012 estimate D2E/DX2 ! ! A29 A(11,15,16) 102.1916 estimate D2E/DX2 ! ! A30 A(11,15,17) 107.6266 estimate D2E/DX2 ! ! A31 A(16,15,17) 108.7706 estimate D2E/DX2 ! ! A32 A(11,19,12) 85.3783 estimate D2E/DX2 ! ! A33 A(11,19,18) 104.3269 estimate D2E/DX2 ! ! A34 A(12,19,18) 126.8308 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.2911 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 179.4266 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.8673 estimate D2E/DX2 ! ! D4 D(7,1,2,12) -0.1496 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.191 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.7366 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.7667 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.1609 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.1942 estimate D2E/DX2 ! ! D10 D(1,2,3,15) -179.9572 estimate D2E/DX2 ! ! D11 D(12,2,3,4) -179.5186 estimate D2E/DX2 ! ! D12 D(12,2,3,15) 0.3301 estimate D2E/DX2 ! ! D13 D(1,2,12,13) -97.4526 estimate D2E/DX2 ! ! D14 D(1,2,12,14) 20.1439 estimate D2E/DX2 ! ! D15 D(1,2,12,19) 141.469 estimate D2E/DX2 ! ! D16 D(3,2,12,13) 82.2606 estimate D2E/DX2 ! ! D17 D(3,2,12,14) -160.1429 estimate D2E/DX2 ! ! D18 D(3,2,12,19) -38.8178 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D20 D(2,3,4,8) 179.8244 estimate D2E/DX2 ! ! D21 D(15,3,4,5) -179.8587 estimate D2E/DX2 ! ! D22 D(15,3,4,8) -0.0343 estimate D2E/DX2 ! ! D23 D(2,3,15,11) 2.7468 estimate D2E/DX2 ! ! D24 D(2,3,15,16) -113.2217 estimate D2E/DX2 ! ! D25 D(2,3,15,17) 126.0634 estimate D2E/DX2 ! ! D26 D(4,3,15,11) -177.4011 estimate D2E/DX2 ! ! D27 D(4,3,15,16) 66.6304 estimate D2E/DX2 ! ! D28 D(4,3,15,17) -54.0846 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -0.1012 estimate D2E/DX2 ! ! D30 D(3,4,5,9) 179.8333 estimate D2E/DX2 ! ! D31 D(8,4,5,6) -179.926 estimate D2E/DX2 ! ! D32 D(8,4,5,9) 0.0085 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0059 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9335 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -179.9286 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.001 estimate D2E/DX2 ! ! D37 D(19,11,15,3) 36.5985 estimate D2E/DX2 ! ! D38 D(19,11,15,16) 157.1889 estimate D2E/DX2 ! ! D39 D(19,11,15,17) -88.3505 estimate D2E/DX2 ! ! D40 D(15,11,19,12) -48.8009 estimate D2E/DX2 ! ! D41 D(15,11,19,18) -175.6756 estimate D2E/DX2 ! ! D42 D(2,12,19,11) 64.0442 estimate D2E/DX2 ! ! D43 D(2,12,19,18) 168.4994 estimate D2E/DX2 ! ! D44 D(13,12,19,11) -61.4344 estimate D2E/DX2 ! ! D45 D(13,12,19,18) 43.0208 estimate D2E/DX2 ! ! D46 D(14,12,19,11) -168.3299 estimate D2E/DX2 ! ! D47 D(14,12,19,18) -63.8746 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.694030 -1.504913 0.109929 2 6 0 -0.588731 -0.641379 0.222276 3 6 0 -0.778240 0.746820 0.099997 4 6 0 -2.071283 1.248828 -0.128628 5 6 0 -3.161709 0.386853 -0.234636 6 6 0 -2.971602 -0.995174 -0.114858 7 1 0 -1.549949 -2.580143 0.206446 8 1 0 -2.225469 2.323920 -0.221504 9 1 0 -4.159093 0.786836 -0.409069 10 1 0 -3.822032 -1.670867 -0.196198 11 8 0 2.360476 0.943655 0.472222 12 6 0 0.759532 -1.212420 0.474714 13 1 0 1.008325 -1.166732 1.557097 14 1 0 0.841039 -2.280891 0.209557 15 6 0 0.337616 1.754818 0.203332 16 1 0 0.213930 2.385460 1.113992 17 1 0 0.356130 2.415693 -0.689290 18 8 0 4.005783 -0.916254 0.019928 19 16 0 2.659888 -0.521696 -0.392204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407124 0.000000 3 C 2.430858 1.406400 0.000000 4 C 2.789681 2.427751 1.405789 0.000000 5 C 2.419005 2.808246 2.433615 1.394011 0.000000 6 C 1.393755 2.432469 2.809189 2.417914 1.400174 7 H 1.089126 2.164023 3.416950 3.878799 3.405200 8 H 3.879721 3.415970 2.164504 1.090056 2.151499 9 H 3.405585 3.896906 3.419198 2.156626 1.088663 10 H 2.156304 3.418947 3.898411 3.405041 2.161415 11 O 4.750343 3.357474 3.166833 4.482704 5.595016 12 C 2.497716 1.485808 2.518686 3.799378 4.293831 13 H 3.084053 2.146702 2.996103 4.261524 4.797199 14 H 2.653044 2.175409 3.435273 4.588562 4.830751 15 C 3.842155 2.569093 1.507273 2.483751 3.782647 16 H 4.447860 3.255945 2.167424 2.838703 4.148273 17 H 4.495894 3.327071 2.166773 2.751045 4.086330 18 O 5.730837 4.607175 5.065481 6.452936 7.289433 19 S 4.491710 3.308389 3.697583 5.058479 5.894173 6 7 8 9 10 6 C 0.000000 7 H 2.153244 0.000000 8 H 3.403597 4.968833 0.000000 9 H 2.161540 4.303840 2.477238 0.000000 10 H 1.089224 2.480175 4.302090 2.489825 0.000000 11 O 5.703926 5.270599 4.839140 6.580733 6.745807 12 C 3.783669 2.697469 4.679813 5.382469 4.653066 13 H 4.320264 3.219744 5.079911 5.863825 5.163385 14 H 4.036650 2.409644 5.549195 5.898726 4.720275 15 C 4.314467 4.728086 2.659656 4.640303 5.403482 16 H 4.804828 5.347160 2.781727 4.898841 5.870211 17 H 4.799769 5.421610 2.625243 4.808216 5.865164 18 O 6.979133 5.802540 7.027483 8.351632 7.867073 19 S 5.658161 4.724226 5.656269 6.943417 6.585917 11 12 13 14 15 11 O 0.000000 12 C 2.685459 0.000000 13 H 2.731117 1.111548 0.000000 14 H 3.574266 1.103894 1.756473 0.000000 15 C 2.195962 3.009346 3.289070 4.066992 0.000000 16 H 2.664269 3.694739 3.666807 4.794382 1.114589 17 H 2.744705 3.831559 4.278479 4.806346 1.110798 18 O 2.524058 3.291305 3.377926 3.451637 4.541334 19 S 1.727464 2.200000 2.635054 2.600980 3.306074 16 17 18 19 16 H 0.000000 17 H 1.809133 0.000000 18 O 5.145526 4.992477 0.000000 19 S 4.086917 3.744838 1.461835 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 -1.862289 -1.521411 0.115275 2 6 0 -0.813631 -0.587382 0.204178 3 6 0 -1.093001 0.783964 0.065165 4 6 0 -2.417756 1.198871 -0.156463 5 6 0 -3.451611 0.267439 -0.239206 6 6 0 -3.172064 -1.097746 -0.102783 7 1 0 -1.648582 -2.583735 0.224782 8 1 0 -2.641501 2.260462 -0.262220 9 1 0 -4.474256 0.600236 -0.408414 10 1 0 -3.978140 -1.827582 -0.165933 11 8 0 2.030097 1.186593 0.401295 12 6 0 0.570889 -1.067300 0.449960 13 1 0 0.826775 -0.990442 1.528920 14 1 0 0.718195 -2.132011 0.198421 15 6 0 -0.043165 1.862695 0.142991 16 1 0 -0.198178 2.496968 1.046306 17 1 0 -0.075792 2.510682 -0.758631 18 8 0 3.786862 -0.570390 -0.043284 19 16 0 2.414472 -0.268687 -0.446376 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4198837 0.5333380 0.4509043 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 325.9929753717 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) = 0.112338568175 A.U. after 25 cycles NFock= 24 Conv=0.49D-08 -V/T= 1.0033 ********************************************************************** 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 -- -1.12487 -1.11546 -1.01418 -0.99151 -0.93805 Alpha occ. eigenvalues -- -0.90220 -0.84701 -0.79316 -0.76375 -0.71795 Alpha occ. eigenvalues -- -0.63772 -0.59016 -0.58687 -0.57949 -0.54467 Alpha occ. eigenvalues -- -0.53621 -0.52642 -0.51760 -0.49404 -0.48353 Alpha occ. eigenvalues -- -0.47496 -0.46211 -0.45488 -0.41082 -0.39121 Alpha occ. eigenvalues -- -0.37660 -0.37376 -0.35945 -0.30078 Alpha virt. eigenvalues -- -0.06750 -0.01928 -0.01163 0.00672 0.04178 Alpha virt. eigenvalues -- 0.05374 0.08041 0.10151 0.13585 0.14852 Alpha virt. eigenvalues -- 0.15429 0.15620 0.16488 0.16736 0.17054 Alpha virt. eigenvalues -- 0.17416 0.19075 0.19565 0.20485 0.20768 Alpha virt. eigenvalues -- 0.21109 0.21394 0.21627 0.21834 0.22447 Alpha virt. eigenvalues -- 0.23234 0.24646 0.26526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.260161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.759800 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.239505 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092801 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.204395 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.064231 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 0.834755 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861188 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843724 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855428 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.713480 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.669290 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 0.820267 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847456 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.780912 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853160 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.864672 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.613461 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 4.821311 Mulliken charges: 1 1 C -0.260161 2 C 0.240200 3 C -0.239505 4 C -0.092801 5 C -0.204395 6 C -0.064231 7 H 0.165245 8 H 0.138812 9 H 0.156276 10 H 0.144572 11 O -0.713480 12 C -0.669290 13 H 0.179733 14 H 0.152544 15 C 0.219088 16 H 0.146840 17 H 0.135328 18 O -0.613461 19 S 1.178689 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.094916 2 C 0.240200 3 C -0.239505 4 C 0.046011 5 C -0.048119 6 C 0.080340 11 O -0.713480 12 C -0.337014 15 C 0.501255 18 O -0.613461 19 S 1.178689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0935 Y= 1.1950 Z= -2.0722 Tot= 6.5462 N-N= 3.259929753717D+02 E-N=-5.815189074239D+02 KE=-3.362354120325D+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 -0.005774595 -0.001044034 -0.001670546 2 6 0.036837147 0.000157495 -0.003509341 3 6 0.028540224 0.000544360 0.002184334 4 6 -0.000897955 0.003816335 -0.001501376 5 6 0.001351479 0.003568937 0.000167575 6 6 0.003302467 -0.002590710 0.000876743 7 1 0.000389927 0.000026748 -0.000049050 8 1 -0.000773862 -0.000039244 -0.000196348 9 1 0.000355044 0.000172049 0.000122317 10 1 -0.000287524 -0.000155034 -0.000035986 11 8 -0.065877604 -0.005399062 -0.041120756 12 6 0.029474003 -0.012787270 0.001105817 13 1 0.000552842 0.005390631 -0.010078627 14 1 -0.001792037 0.008145552 -0.001073867 15 6 0.001086428 -0.013668506 0.006732400 16 1 0.024059828 -0.014810433 -0.000757265 17 1 0.023895705 -0.013557131 0.003511800 18 8 -0.021747465 -0.006536249 0.003185487 19 16 -0.052694053 0.048765567 0.042106691 ------------------------------------------------------------------- Cartesian Forces: Max 0.065877604 RMS 0.018173468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088523594 RMS 0.014452894 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00685 0.00997 0.01409 0.01551 0.01662 Eigenvalues --- 0.02063 0.02073 0.02087 0.02123 0.02125 Eigenvalues --- 0.02144 0.03751 0.04821 0.04917 0.06056 Eigenvalues --- 0.07192 0.11909 0.12056 0.12220 0.12448 Eigenvalues --- 0.14099 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20224 0.21871 0.22000 0.22636 0.24263 Eigenvalues --- 0.24700 0.31086 0.31802 0.32119 0.32437 Eigenvalues --- 0.32516 0.33204 0.33255 0.34806 0.34902 Eigenvalues --- 0.34914 0.34968 0.40242 0.41278 0.44300 Eigenvalues --- 0.45112 0.45820 0.46448 0.908431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.02655265D-02 EMin= 6.84673206D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.814 Iteration 1 RMS(Cart)= 0.04129700 RMS(Int)= 0.00279630 Iteration 2 RMS(Cart)= 0.00227517 RMS(Int)= 0.00183019 Iteration 3 RMS(Cart)= 0.00000972 RMS(Int)= 0.00183017 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00183017 Iteration 1 RMS(Cart)= 0.00012629 RMS(Int)= 0.00002760 Iteration 2 RMS(Cart)= 0.00001187 RMS(Int)= 0.00002875 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00002897 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65908 0.00332 0.00000 0.00657 0.00662 2.66570 R2 2.63382 -0.00202 0.00000 -0.00395 -0.00392 2.62990 R3 2.05815 0.00002 0.00000 0.00004 0.00004 2.05819 R4 2.65771 0.00028 0.00000 0.00729 0.00751 2.66522 R5 2.80777 -0.02854 0.00000 -0.05616 -0.05549 2.75228 R6 2.65656 0.00102 0.00000 0.00243 0.00239 2.65895 R7 2.84833 -0.02660 0.00000 -0.05863 -0.05907 2.78927 R8 2.63430 -0.00274 0.00000 -0.00536 -0.00541 2.62889 R9 2.05991 0.00009 0.00000 0.00018 0.00018 2.06009 R10 2.64594 0.00282 0.00000 0.00292 0.00291 2.64885 R11 2.05728 -0.00028 0.00000 -0.00059 -0.00059 2.05669 R12 2.05833 0.00032 0.00000 0.00068 0.00068 2.05901 R13 4.14977 -0.08852 0.00000 0.00000 0.00000 4.14977 R14 3.26443 -0.05181 0.00000 -0.12215 -0.12250 3.14193 R15 2.10052 -0.00947 0.00000 -0.02113 -0.02113 2.07939 R16 2.08606 -0.00776 0.00000 -0.01694 -0.01694 2.06912 R17 4.15740 -0.05927 0.00000 0.00000 0.00000 4.15740 R18 2.10627 -0.01167 0.00000 -0.02627 -0.02627 2.08000 R19 2.09910 -0.01049 0.00000 -0.02336 -0.02336 2.07574 R20 2.76247 -0.01736 0.00000 -0.01489 -0.01489 2.74758 A1 2.10419 -0.00009 0.00000 0.00404 0.00415 2.10834 A2 2.08848 -0.00034 0.00000 -0.00361 -0.00367 2.08481 A3 2.09050 0.00043 0.00000 -0.00045 -0.00051 2.08999 A4 2.08628 -0.00262 0.00000 -0.01090 -0.01119 2.07510 A5 2.08345 0.00055 0.00000 -0.01409 -0.01451 2.06894 A6 2.11344 0.00206 0.00000 0.02497 0.02568 2.13912 A7 2.08353 0.00301 0.00000 0.00676 0.00698 2.09051 A8 2.15842 0.00363 0.00000 0.02511 0.02466 2.18308 A9 2.04123 -0.00664 0.00000 -0.03186 -0.03164 2.00960 A10 2.10720 -0.00158 0.00000 -0.00163 -0.00169 2.10550 A11 2.08997 0.00160 0.00000 0.00412 0.00415 2.09412 A12 2.08602 -0.00002 0.00000 -0.00249 -0.00246 2.08356 A13 2.09165 0.00027 0.00000 -0.00053 -0.00057 2.09108 A14 2.09629 -0.00044 0.00000 -0.00095 -0.00093 2.09535 A15 2.09525 0.00016 0.00000 0.00148 0.00150 2.09675 A16 2.09352 0.00099 0.00000 0.00223 0.00228 2.09580 A17 2.09537 -0.00044 0.00000 -0.00087 -0.00089 2.09448 A18 2.09429 -0.00056 0.00000 -0.00136 -0.00138 2.09291 A19 1.99515 -0.00112 0.00000 -0.01749 -0.01891 1.97624 A20 1.93130 0.00865 0.00000 0.02893 0.02777 1.95908 A21 1.98034 0.00477 0.00000 0.01283 0.01193 1.99227 A22 2.20958 -0.02608 0.00000 -0.08079 -0.08022 2.12936 A23 1.83088 0.00078 0.00000 0.02835 0.02778 1.85866 A24 1.74921 0.00349 0.00000 0.00054 0.00014 1.74936 A25 1.71677 0.01141 0.00000 0.02417 0.02361 1.74039 A26 2.03010 -0.00338 0.00000 -0.02479 -0.02473 2.00537 A27 1.93077 0.01680 0.00000 0.08678 0.08125 2.01202 A28 1.93385 0.01517 0.00000 0.07718 0.07058 2.00443 A29 1.78358 -0.01593 0.00000 -0.09909 -0.09758 1.68600 A30 1.87844 -0.02030 0.00000 -0.11462 -0.11271 1.76573 A31 1.89840 0.00541 0.00000 0.06559 0.05304 1.95144 A32 1.49013 0.01636 0.00000 0.04546 0.04645 1.53658 A33 1.82085 -0.00363 0.00000 0.00543 0.00767 1.82851 A34 2.21361 -0.02901 0.00000 -0.10105 -0.10118 2.11243 D1 -0.00508 -0.00121 0.00000 -0.00543 -0.00535 -0.01044 D2 3.13159 -0.00185 0.00000 -0.00794 -0.00769 3.12390 D3 -3.13928 -0.00033 0.00000 -0.00166 -0.00166 -3.14094 D4 -0.00261 -0.00097 0.00000 -0.00417 -0.00399 -0.00661 D5 0.00333 0.00018 0.00000 0.00196 0.00201 0.00535 D6 -3.13700 0.00048 0.00000 0.00245 0.00244 -3.13456 D7 3.13752 -0.00070 0.00000 -0.00183 -0.00170 3.13582 D8 -0.00281 -0.00041 0.00000 -0.00133 -0.00128 -0.00408 D9 0.00339 0.00148 0.00000 0.00492 0.00477 0.00816 D10 -3.14085 0.00266 0.00000 0.00748 0.00744 -3.13341 D11 -3.13319 0.00214 0.00000 0.00759 0.00732 -3.12587 D12 0.00576 0.00331 0.00000 0.01015 0.00999 0.01575 D13 -1.70087 -0.00414 0.00000 -0.03324 -0.03361 -1.73447 D14 0.35158 0.00591 0.00000 0.03101 0.03106 0.38264 D15 2.46910 0.00421 0.00000 0.00599 0.00597 2.47507 D16 1.43572 -0.00480 0.00000 -0.03590 -0.03614 1.39958 D17 -2.79502 0.00525 0.00000 0.02835 0.02852 -2.76650 D18 -0.67750 0.00355 0.00000 0.00333 0.00344 -0.67406 D19 0.00000 -0.00074 0.00000 -0.00100 -0.00089 -0.00089 D20 3.13853 -0.00008 0.00000 -0.00021 -0.00017 3.13836 D21 -3.13913 -0.00186 0.00000 -0.00348 -0.00338 3.14068 D22 -0.00060 -0.00120 0.00000 -0.00269 -0.00266 -0.00326 D23 0.04794 0.00387 0.00000 0.02676 0.02627 0.07421 D24 -1.97609 0.01442 0.00000 0.10789 0.11192 -1.86417 D25 2.20022 -0.01363 0.00000 -0.08362 -0.08816 2.11206 D26 -3.09623 0.00503 0.00000 0.02932 0.02888 -3.06736 D27 1.16292 0.01559 0.00000 0.11045 0.11452 1.27744 D28 -0.94395 -0.01247 0.00000 -0.08106 -0.08556 -1.02951 D29 -0.00177 -0.00030 0.00000 -0.00252 -0.00255 -0.00432 D30 3.13868 0.00020 0.00000 -0.00062 -0.00066 3.13802 D31 -3.14030 -0.00096 0.00000 -0.00332 -0.00328 3.13960 D32 0.00015 -0.00046 0.00000 -0.00142 -0.00139 -0.00125 D33 0.00010 0.00058 0.00000 0.00205 0.00201 0.00211 D34 3.14043 0.00029 0.00000 0.00156 0.00158 -3.14117 D35 -3.14035 0.00008 0.00000 0.00016 0.00012 -3.14023 D36 -0.00002 -0.00021 0.00000 -0.00034 -0.00031 -0.00033 D37 0.63876 -0.00311 0.00000 -0.01768 -0.01772 0.62104 D38 2.74346 0.00471 0.00000 0.00694 0.00422 2.74768 D39 -1.54201 -0.00413 0.00000 -0.00793 -0.00674 -1.54875 D40 -0.85174 -0.01484 0.00000 -0.02673 -0.02619 -0.87793 D41 -3.06612 0.01132 0.00000 0.06572 0.06534 -3.00078 D42 1.11778 -0.00171 0.00000 0.00907 0.01045 1.12824 D43 2.94087 0.00287 0.00000 0.03902 0.03886 2.97973 D44 -1.07223 0.00165 0.00000 0.02708 0.02748 -1.04476 D45 0.75086 0.00623 0.00000 0.05703 0.05588 0.80674 D46 -2.93791 -0.00254 0.00000 -0.00808 -0.00717 -2.94508 D47 -1.11482 0.00204 0.00000 0.02188 0.02124 -1.09358 Item Value Threshold Converged? Maximum Force 0.052665 0.000450 NO RMS Force 0.009797 0.000300 NO Maximum Displacement 0.222998 0.001800 NO RMS Displacement 0.041497 0.001200 NO Predicted change in Energy=-2.250857D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.677265 -1.508630 0.112356 2 6 0 -0.567242 -0.647301 0.238206 3 6 0 -0.765618 0.743163 0.110119 4 6 0 -2.057964 1.245531 -0.129190 5 6 0 -3.143993 0.383499 -0.242054 6 6 0 -2.951202 -0.999673 -0.121791 7 1 0 -1.534503 -2.583933 0.210268 8 1 0 -2.215625 2.319893 -0.225750 9 1 0 -4.140077 0.782573 -0.423902 10 1 0 -3.800538 -1.676419 -0.210288 11 8 0 2.328884 0.965154 0.434082 12 6 0 0.740006 -1.231325 0.505140 13 1 0 1.012636 -1.173459 1.569625 14 1 0 0.826999 -2.284562 0.218782 15 6 0 0.296032 1.764017 0.206968 16 1 0 0.290809 2.361357 1.131452 17 1 0 0.413400 2.393909 -0.685234 18 8 0 3.887777 -0.907330 0.016635 19 16 0 2.578063 -0.444053 -0.412327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410630 0.000000 3 C 2.429337 1.410373 0.000000 4 C 2.790821 2.437222 1.407054 0.000000 5 C 2.420135 2.816532 2.431060 1.391149 0.000000 6 C 1.391682 2.436602 2.805002 2.416376 1.401712 7 H 1.089149 2.164929 3.416253 3.879954 3.405982 8 H 3.880945 3.425882 2.168272 1.090153 2.147499 9 H 3.406263 3.904879 3.416680 2.153225 1.088352 10 H 2.154192 3.422635 3.894583 3.403077 2.162249 11 O 4.719358 3.320531 3.119323 4.431740 5.545076 12 C 2.464624 1.456445 2.514269 3.790228 4.272167 13 H 3.077586 2.132025 2.994292 4.262168 4.794149 14 H 2.623877 2.150559 3.422770 4.572270 4.806215 15 C 3.822705 2.561382 1.476016 2.433748 3.733795 16 H 4.459672 3.253639 2.185798 2.889813 4.194795 17 H 4.498538 3.326163 2.178906 2.781294 4.110134 18 O 5.598251 4.468098 4.938315 6.325181 7.153947 19 S 4.417741 3.218299 3.586452 4.942430 5.784096 6 7 8 9 10 6 C 0.000000 7 H 2.151088 0.000000 8 H 3.401676 4.970066 0.000000 9 H 2.163584 4.304016 2.471059 0.000000 10 H 1.089581 2.476967 4.299150 2.491497 0.000000 11 O 5.661170 5.250893 4.787823 6.528164 6.705440 12 C 3.751229 2.662685 4.677724 5.360421 4.618060 13 H 4.313131 3.213286 5.084147 5.860944 5.156326 14 H 4.005213 2.380417 5.536802 5.873006 4.687007 15 C 4.276750 4.717578 2.608575 4.586970 5.365872 16 H 4.835057 5.351284 2.850602 4.954234 5.902798 17 H 4.811903 5.419886 2.669902 4.837236 5.877960 18 O 6.841003 5.678875 6.908345 8.215612 7.730018 19 S 5.564701 4.677597 5.536574 6.829213 6.499700 11 12 13 14 15 11 O 0.000000 12 C 2.711845 0.000000 13 H 2.756018 1.100365 0.000000 14 H 3.586457 1.094932 1.758916 0.000000 15 C 2.195962 3.042712 3.316493 4.083266 0.000000 16 H 2.566993 3.674427 3.634275 4.764980 1.100688 17 H 2.638804 3.829620 4.262580 4.782928 1.098437 18 O 2.471965 3.201886 3.278573 3.362439 4.480285 19 S 1.662638 2.200000 2.628827 2.617633 3.235238 16 17 18 19 16 H 0.000000 17 H 1.821108 0.000000 18 O 4.986513 4.843769 0.000000 19 S 3.935113 3.579703 1.453955 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 -1.836461 -1.518751 0.105065 2 6 0 -0.773601 -0.598103 0.217372 3 6 0 -1.047989 0.778985 0.085118 4 6 0 -2.367633 1.209634 -0.144844 5 6 0 -3.406384 0.289641 -0.244377 6 6 0 -3.138035 -1.080504 -0.119928 7 1 0 -1.634911 -2.584291 0.206294 8 1 0 -2.583997 2.273434 -0.244586 9 1 0 -4.424127 0.633432 -0.419073 10 1 0 -3.950259 -1.802575 -0.197988 11 8 0 2.032660 1.169428 0.380632 12 6 0 0.565576 -1.109351 0.475175 13 1 0 0.843863 -1.031787 1.536940 14 1 0 0.706929 -2.157693 0.192555 15 6 0 -0.042308 1.856172 0.168175 16 1 0 -0.071844 2.456734 1.090111 17 1 0 0.033109 2.487248 -0.727715 18 8 0 3.686880 -0.618029 -0.042648 19 16 0 2.350370 -0.228251 -0.461934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4080073 0.5532520 0.4652598 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 327.9661829105 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= 0.999983 -0.005161 -0.000997 0.002560 Ang= -0.67 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) = 0.849907494073E-01 A.U. after 19 cycles NFock= 18 Conv=0.85D-08 -V/T= 1.0025 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 -0.008916798 -0.000291656 -0.002594597 2 6 0.018902805 0.004987291 -0.003084765 3 6 0.018295440 -0.002916380 0.001381417 4 6 -0.004551524 0.002018241 -0.002905041 5 6 0.000507976 0.003727926 -0.000077228 6 6 0.003350441 -0.003448075 0.000774753 7 1 0.000388841 -0.000123354 0.000015269 8 1 -0.000433309 0.000096082 -0.000091025 9 1 0.000000433 -0.000093326 0.000230032 10 1 -0.000414600 -0.000053112 -0.000025571 11 8 -0.067461619 0.004478743 -0.032665800 12 6 0.039755226 -0.004742682 -0.005653183 13 1 0.002045390 0.004222163 -0.005190898 14 1 0.000141271 0.003610361 -0.000482100 15 6 0.025796453 -0.012929678 0.007601496 16 1 0.016534638 -0.011298248 0.000984486 17 1 0.015552358 -0.009200907 0.001114024 18 8 -0.010385469 -0.010484005 0.002376453 19 16 -0.049107953 0.032440617 0.038292278 ------------------------------------------------------------------- Cartesian Forces: Max 0.067461619 RMS 0.016224383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080967965 RMS 0.011674355 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.73D-02 DEPred=-2.25D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 5.0454D-01 1.1369D+00 Trust test= 1.21D+00 RLast= 3.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.505 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.72125. Iteration 1 RMS(Cart)= 0.06952543 RMS(Int)= 0.01059126 Iteration 2 RMS(Cart)= 0.00693973 RMS(Int)= 0.00843572 Iteration 3 RMS(Cart)= 0.00011456 RMS(Int)= 0.00843491 Iteration 4 RMS(Cart)= 0.00000383 RMS(Int)= 0.00843490 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00843490 Iteration 1 RMS(Cart)= 0.00064958 RMS(Int)= 0.00014008 Iteration 2 RMS(Cart)= 0.00005897 RMS(Int)= 0.00014574 Iteration 3 RMS(Cart)= 0.00000535 RMS(Int)= 0.00014678 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00014688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66570 0.00615 0.01140 0.00000 0.01163 2.67733 R2 2.62990 -0.00233 -0.00674 0.00000 -0.00650 2.62340 R3 2.05819 0.00017 0.00007 0.00000 0.00007 2.05827 R4 2.66522 -0.00078 0.01292 0.00000 0.01343 2.67865 R5 2.75228 -0.00782 -0.09551 0.00000 -0.09227 2.66002 R6 2.65895 0.00490 0.00412 0.00000 0.00387 2.66282 R7 2.78927 -0.01250 -0.10167 0.00000 -0.10424 2.68503 R8 2.62889 -0.00183 -0.00931 0.00000 -0.00952 2.61937 R9 2.06009 0.00017 0.00032 0.00000 0.00032 2.06041 R10 2.64885 0.00260 0.00501 0.00000 0.00503 2.65389 R11 2.05669 -0.00007 -0.00101 0.00000 -0.00101 2.05568 R12 2.05901 0.00036 0.00116 0.00000 0.00116 2.06017 R13 4.14977 -0.08097 0.00000 0.00000 0.00000 4.14977 R14 3.14193 -0.03536 -0.21086 0.00000 -0.21200 2.92993 R15 2.07939 -0.00429 -0.03637 0.00000 -0.03637 2.04301 R16 2.06912 -0.00334 -0.02915 0.00000 -0.02915 2.03997 R17 4.15740 -0.05426 0.00000 0.00000 0.00000 4.15740 R18 2.08000 -0.00538 -0.04522 0.00000 -0.04522 2.03478 R19 2.07574 -0.00452 -0.04021 0.00000 -0.04021 2.03554 R20 2.74758 -0.00531 -0.02563 0.00000 -0.02563 2.72195 A1 2.10834 0.00112 0.00715 0.00000 0.00759 2.11593 A2 2.08481 -0.00094 -0.00632 0.00000 -0.00656 2.07825 A3 2.08999 -0.00019 -0.00088 0.00000 -0.00111 2.08888 A4 2.07510 -0.00290 -0.01925 0.00000 -0.02065 2.05445 A5 2.06894 0.00311 -0.02498 0.00000 -0.02659 2.04235 A6 2.13912 -0.00021 0.04421 0.00000 0.04721 2.18633 A7 2.09051 0.00170 0.01202 0.00000 0.01340 2.10391 A8 2.18308 0.00007 0.04245 0.00000 0.03915 2.22223 A9 2.00960 -0.00177 -0.05446 0.00000 -0.05256 1.95703 A10 2.10550 -0.00051 -0.00292 0.00000 -0.00342 2.10208 A11 2.09412 0.00069 0.00715 0.00000 0.00740 2.10152 A12 2.08356 -0.00018 -0.00423 0.00000 -0.00398 2.07959 A13 2.09108 -0.00014 -0.00098 0.00000 -0.00121 2.08987 A14 2.09535 0.00016 -0.00161 0.00000 -0.00150 2.09386 A15 2.09675 -0.00002 0.00259 0.00000 0.00270 2.09945 A16 2.09580 0.00072 0.00392 0.00000 0.00416 2.09996 A17 2.09448 -0.00014 -0.00154 0.00000 -0.00166 2.09282 A18 2.09291 -0.00058 -0.00238 0.00000 -0.00250 2.09040 A19 1.97624 0.00210 -0.03255 0.00000 -0.03927 1.93697 A20 1.95908 0.00683 0.04780 0.00000 0.04215 2.00123 A21 1.99227 0.00392 0.02053 0.00000 0.01599 2.00825 A22 2.12936 -0.01841 -0.13808 0.00000 -0.13402 1.99533 A23 1.85866 0.00001 0.04782 0.00000 0.04537 1.90403 A24 1.74936 0.00137 0.00025 0.00000 -0.00161 1.74774 A25 1.74039 0.00723 0.04064 0.00000 0.03750 1.77788 A26 2.00537 -0.00080 -0.04256 0.00000 -0.04084 1.96453 A27 2.01202 0.00974 0.13985 0.00000 0.10755 2.11957 A28 2.00443 0.00742 0.12149 0.00000 0.08400 2.08843 A29 1.68600 -0.01143 -0.16795 0.00000 -0.15487 1.53113 A30 1.76573 -0.01342 -0.19400 0.00000 -0.17974 1.58599 A31 1.95144 0.00237 0.09129 0.00000 0.03641 1.98785 A32 1.53658 0.01180 0.07995 0.00000 0.08412 1.62070 A33 1.82851 0.00215 0.01319 0.00000 0.02312 1.85164 A34 2.11243 -0.02427 -0.17416 0.00000 -0.17441 1.93802 D1 -0.01044 -0.00081 -0.00922 0.00000 -0.00888 -0.01931 D2 3.12390 -0.00087 -0.01323 0.00000 -0.01222 3.11168 D3 -3.14094 -0.00027 -0.00286 0.00000 -0.00283 3.13942 D4 -0.00661 -0.00033 -0.00688 0.00000 -0.00617 -0.01277 D5 0.00535 0.00022 0.00346 0.00000 0.00369 0.00903 D6 -3.13456 0.00038 0.00420 0.00000 0.00416 -3.13039 D7 3.13582 -0.00033 -0.00293 0.00000 -0.00243 3.13338 D8 -0.00408 -0.00017 -0.00220 0.00000 -0.00196 -0.00604 D9 0.00816 0.00083 0.00821 0.00000 0.00758 0.01574 D10 -3.13341 0.00181 0.01280 0.00000 0.01262 -3.12079 D11 -3.12587 0.00088 0.01261 0.00000 0.01158 -3.11429 D12 0.01575 0.00186 0.01719 0.00000 0.01662 0.03237 D13 -1.73447 -0.00404 -0.05784 0.00000 -0.05908 -1.79355 D14 0.38264 0.00420 0.05346 0.00000 0.05329 0.43593 D15 2.47507 0.00252 0.01028 0.00000 0.01021 2.48528 D16 1.39958 -0.00411 -0.06221 0.00000 -0.06303 1.33655 D17 -2.76650 0.00413 0.04910 0.00000 0.04934 -2.71716 D18 -0.67406 0.00245 0.00591 0.00000 0.00626 -0.66780 D19 -0.00089 -0.00027 -0.00154 0.00000 -0.00108 -0.00197 D20 3.13836 -0.00001 -0.00029 0.00000 -0.00012 3.13823 D21 3.14068 -0.00116 -0.00582 0.00000 -0.00541 3.13527 D22 -0.00326 -0.00089 -0.00457 0.00000 -0.00445 -0.00771 D23 0.07421 0.00266 0.04522 0.00000 0.04268 0.11689 D24 -1.86417 0.01143 0.19264 0.00000 0.20516 -1.65901 D25 2.11206 -0.01027 -0.15175 0.00000 -0.16602 1.94604 D26 -3.06736 0.00360 0.04970 0.00000 0.04736 -3.01999 D27 1.27744 0.01237 0.19712 0.00000 0.20985 1.48730 D28 -1.02951 -0.00933 -0.14726 0.00000 -0.16134 -1.19085 D29 -0.00432 -0.00035 -0.00439 0.00000 -0.00452 -0.00884 D30 3.13802 -0.00006 -0.00114 0.00000 -0.00131 3.13671 D31 3.13960 -0.00061 -0.00565 0.00000 -0.00548 3.13412 D32 -0.00125 -0.00032 -0.00240 0.00000 -0.00227 -0.00351 D33 0.00211 0.00037 0.00345 0.00000 0.00327 0.00538 D34 -3.14117 0.00022 0.00272 0.00000 0.00280 -3.13837 D35 -3.14023 0.00008 0.00020 0.00000 0.00005 -3.14018 D36 -0.00033 -0.00007 -0.00053 0.00000 -0.00042 -0.00075 D37 0.62104 -0.00324 -0.03050 0.00000 -0.03088 0.59017 D38 2.74768 0.00085 0.00726 0.00000 -0.00577 2.74191 D39 -1.54875 -0.00260 -0.01160 0.00000 -0.00493 -1.55368 D40 -0.87793 -0.01213 -0.04509 0.00000 -0.04238 -0.92030 D41 -3.00078 0.00947 0.11247 0.00000 0.11062 -2.89015 D42 1.12824 -0.00211 0.01799 0.00000 0.02465 1.15289 D43 2.97973 0.00435 0.06689 0.00000 0.06604 3.04577 D44 -1.04476 -0.00056 0.04729 0.00000 0.04927 -0.99549 D45 0.80674 0.00590 0.09619 0.00000 0.09065 0.89739 D46 -2.94508 -0.00270 -0.01234 0.00000 -0.00788 -2.95296 D47 -1.09358 0.00376 0.03656 0.00000 0.03351 -1.06008 Item Value Threshold Converged? Maximum Force 0.036217 0.000450 NO RMS Force 0.006393 0.000300 NO Maximum Displacement 0.406273 0.001800 NO RMS Displacement 0.070771 0.001200 NO Predicted change in Energy=-2.193365D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.642529 -1.510518 0.116471 2 6 0 -0.525325 -0.652284 0.266688 3 6 0 -0.741881 0.741803 0.129306 4 6 0 -2.032976 1.243992 -0.128469 5 6 0 -3.110179 0.380725 -0.253773 6 6 0 -2.910767 -1.004200 -0.133399 7 1 0 -1.500956 -2.585911 0.215552 8 1 0 -2.197547 2.316967 -0.230634 9 1 0 -4.104390 0.777038 -0.448264 10 1 0 -3.757146 -1.683815 -0.234865 11 8 0 2.276138 1.001425 0.372705 12 6 0 0.712221 -1.258062 0.554628 13 1 0 1.021277 -1.183743 1.587960 14 1 0 0.805645 -2.283675 0.231018 15 6 0 0.227666 1.776871 0.215557 16 1 0 0.403333 2.306616 1.136384 17 1 0 0.489689 2.336613 -0.666659 18 8 0 3.672787 -0.904374 0.006806 19 16 0 2.435517 -0.313056 -0.433914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416783 0.000000 3 C 2.425753 1.417480 0.000000 4 C 2.792806 2.454592 1.409101 0.000000 5 C 2.422370 2.831864 2.426100 1.386109 0.000000 6 C 1.388244 2.444227 2.796713 2.413485 1.404376 7 H 1.089188 2.166422 3.414281 3.881952 3.407461 8 H 3.883062 3.443851 2.174779 1.090320 2.140670 9 H 3.407726 3.919671 3.411934 2.147341 1.087817 10 H 2.150599 3.429326 3.886910 3.399432 2.163619 11 O 4.661702 3.254872 3.038928 4.344937 5.458036 12 C 2.408435 1.407621 2.508938 3.776638 4.236729 13 H 3.060706 2.102423 2.990673 4.262450 4.786279 14 H 2.569912 2.105752 3.399809 4.542184 4.761064 15 C 3.783434 2.543699 1.420854 2.347939 3.648384 16 H 4.449302 3.220849 2.185031 2.943573 4.241033 17 H 4.467668 3.291640 2.166505 2.801305 4.117648 18 O 5.350889 4.213696 4.713194 6.098319 6.908546 19 S 4.285708 3.061455 3.394967 4.741848 5.591826 6 7 8 9 10 6 C 0.000000 7 H 2.147357 0.000000 8 H 3.398277 4.972176 0.000000 9 H 2.167183 4.304410 2.460649 0.000000 10 H 1.090197 2.471244 4.294022 2.494376 0.000000 11 O 5.584143 5.211537 4.701971 6.437039 6.631755 12 C 3.696466 2.603134 4.675919 5.324205 4.558487 13 H 4.296077 3.195502 5.091471 5.853488 5.138685 14 H 3.947350 2.326369 5.513456 5.825619 4.625575 15 C 4.207837 4.692761 2.524371 4.495224 5.296976 16 H 4.853567 5.330204 2.938269 5.017000 5.925661 17 H 4.796717 5.382584 2.722452 4.856494 5.863949 18 O 6.585803 5.444149 6.700316 7.969862 7.474613 19 S 5.399142 4.591676 5.331382 6.630150 6.345681 11 12 13 14 15 11 O 0.000000 12 C 2.753945 0.000000 13 H 2.797585 1.081117 0.000000 14 H 3.601987 1.079507 1.760011 0.000000 15 C 2.195962 3.092019 3.358354 4.101504 0.000000 16 H 2.407100 3.625021 3.573287 4.695990 1.076759 17 H 2.460570 3.802992 4.214118 4.717279 1.077159 18 O 2.390937 3.031527 3.099774 3.189552 4.370527 19 S 1.550450 2.200000 2.616514 2.642339 3.108732 16 17 18 19 16 H 0.000000 17 H 1.805359 0.000000 18 O 4.719717 4.592348 0.000000 19 S 3.668554 3.295628 1.440391 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 -1.785195 -1.513463 0.086725 2 6 0 -0.700398 -0.614965 0.239009 3 6 0 -0.970954 0.771316 0.119542 4 6 0 -2.282167 1.226750 -0.123086 5 6 0 -3.326613 0.324465 -0.250805 6 6 0 -3.073666 -1.053121 -0.148114 7 1 0 -1.601999 -2.583729 0.172169 8 1 0 -2.488275 2.293757 -0.211478 9 1 0 -4.336651 0.684721 -0.433520 10 1 0 -3.894280 -1.763357 -0.251492 11 8 0 2.036741 1.143204 0.344387 12 6 0 0.561482 -1.176296 0.510968 13 1 0 0.875318 -1.102064 1.542865 14 1 0 0.691461 -2.193821 0.174689 15 6 0 -0.040925 1.841601 0.210996 16 1 0 0.121413 2.367091 1.136695 17 1 0 0.192873 2.421006 -0.666443 18 8 0 3.502177 -0.703552 -0.053819 19 16 0 2.239964 -0.154910 -0.478715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3894269 0.5916624 0.4922850 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 331.7383538323 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= 0.999948 -0.009082 -0.001983 0.004112 Ang= -1.16 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) = 0.649757235839E-01 A.U. after 20 cycles NFock= 19 Conv=0.69D-08 -V/T= 1.0019 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 -0.016831349 0.000447392 -0.005713938 2 6 -0.015410993 0.014609935 -0.002587447 3 6 -0.002305181 -0.016291083 0.000431340 4 6 -0.013620553 -0.001414678 -0.007193366 5 6 -0.000521946 0.005552743 -0.000535582 6 6 0.004558310 -0.006502143 0.000836238 7 1 0.000281877 -0.000386688 0.000185283 8 1 -0.000015500 0.000386901 0.000069611 9 1 -0.000617098 -0.000551910 0.000543662 10 1 -0.000609565 0.000151273 0.000085227 11 8 -0.066615814 0.031927855 -0.012332424 12 6 0.053811584 0.004004501 -0.011763969 13 1 0.006692841 0.003027430 0.003269817 14 1 0.004039699 -0.004926614 -0.000194042 15 6 0.061049982 -0.006192907 0.009195773 16 1 0.008697511 -0.003402795 0.009340873 17 1 0.004565675 0.002098531 -0.007050234 18 8 0.008730696 -0.020060779 0.000107600 19 16 -0.035880175 -0.002476962 0.023305579 ------------------------------------------------------------------- Cartesian Forces: Max 0.066615814 RMS 0.017044950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062498833 RMS 0.009568318 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00679 0.01118 0.01422 0.01596 0.01675 Eigenvalues --- 0.02063 0.02074 0.02086 0.02123 0.02125 Eigenvalues --- 0.02144 0.04091 0.04638 0.05789 0.06220 Eigenvalues --- 0.06405 0.10144 0.10521 0.11204 0.12233 Eigenvalues --- 0.13326 0.15996 0.15999 0.16000 0.16002 Eigenvalues --- 0.18824 0.20420 0.22000 0.22704 0.24163 Eigenvalues --- 0.24681 0.29706 0.31333 0.32146 0.32437 Eigenvalues --- 0.32537 0.33249 0.34806 0.34902 0.34913 Eigenvalues --- 0.34967 0.37134 0.40519 0.41282 0.44627 Eigenvalues --- 0.45821 0.45910 0.46475 0.911761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.67130346D-02 EMin= 6.79127060D-03 Quartic linear search produced a step of 0.05718. Iteration 1 RMS(Cart)= 0.06518176 RMS(Int)= 0.00367574 Iteration 2 RMS(Cart)= 0.00359780 RMS(Int)= 0.00159512 Iteration 3 RMS(Cart)= 0.00001296 RMS(Int)= 0.00159507 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00159507 Iteration 1 RMS(Cart)= 0.00006872 RMS(Int)= 0.00001452 Iteration 2 RMS(Cart)= 0.00000606 RMS(Int)= 0.00001510 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67733 0.01297 0.00066 0.02997 0.03061 2.70794 R2 2.62340 -0.00407 -0.00037 -0.01045 -0.01072 2.61268 R3 2.05827 0.00044 0.00000 0.00118 0.00119 2.05945 R4 2.67865 -0.00058 0.00077 0.00680 0.00724 2.68589 R5 2.66002 0.03178 -0.00528 0.07535 0.07026 2.73028 R6 2.66282 0.01426 0.00022 0.03201 0.03213 2.69495 R7 2.68503 0.02226 -0.00596 0.05346 0.04709 2.73211 R8 2.61937 -0.00089 -0.00054 -0.00385 -0.00436 2.61501 R9 2.06041 0.00038 0.00002 0.00106 0.00108 2.06149 R10 2.65389 0.00335 0.00029 0.00605 0.00647 2.66035 R11 2.05568 0.00027 -0.00006 0.00055 0.00050 2.05617 R12 2.06017 0.00037 0.00007 0.00118 0.00125 2.06142 R13 4.14977 -0.06250 0.00000 0.00000 0.00000 4.14977 R14 2.92993 0.00575 -0.01212 -0.02070 -0.03272 2.89720 R15 2.04301 0.00525 -0.00208 0.00936 0.00728 2.05029 R16 2.03997 0.00509 -0.00167 0.00969 0.00802 2.04799 R17 4.15740 -0.04129 0.00000 0.00000 0.00000 4.15740 R18 2.03478 0.00773 -0.00259 0.01528 0.01270 2.04748 R19 2.03554 0.00798 -0.00230 0.01651 0.01421 2.04975 R20 2.72195 0.01577 -0.00147 0.01258 0.01112 2.73306 A1 2.11593 0.00331 0.00043 0.01606 0.01631 2.13224 A2 2.07825 -0.00192 -0.00038 -0.00993 -0.01022 2.06803 A3 2.08888 -0.00139 -0.00006 -0.00619 -0.00616 2.08272 A4 2.05445 -0.00308 -0.00118 -0.01520 -0.01628 2.03817 A5 2.04235 0.00860 -0.00152 0.01752 0.01674 2.05909 A6 2.18633 -0.00551 0.00270 -0.00214 -0.00043 2.18590 A7 2.10391 -0.00196 0.00077 -0.00601 -0.00483 2.09908 A8 2.22223 -0.00501 0.00224 0.00035 0.00100 2.22323 A9 1.95703 0.00697 -0.00301 0.00562 0.00376 1.96079 A10 2.10208 0.00172 -0.00020 0.01013 0.00960 2.11168 A11 2.10152 -0.00092 0.00042 -0.00457 -0.00401 2.09751 A12 2.07959 -0.00080 -0.00023 -0.00558 -0.00568 2.07391 A13 2.08987 -0.00042 -0.00007 -0.00414 -0.00429 2.08558 A14 2.09386 0.00097 -0.00009 0.00599 0.00594 2.09980 A15 2.09945 -0.00055 0.00015 -0.00184 -0.00165 2.09780 A16 2.09996 0.00043 0.00024 -0.00096 -0.00073 2.09923 A17 2.09282 0.00027 -0.00009 0.00327 0.00318 2.09600 A18 2.09040 -0.00071 -0.00014 -0.00231 -0.00244 2.08796 A19 1.93697 0.00889 -0.00225 0.01613 0.01194 1.94890 A20 2.00123 0.00462 0.00241 0.04073 0.04132 2.04255 A21 2.00825 0.00283 0.00091 0.02275 0.02242 2.03067 A22 1.99533 -0.00414 -0.00766 -0.04036 -0.04766 1.94767 A23 1.90403 -0.00114 0.00259 0.00650 0.00760 1.91162 A24 1.74774 -0.00277 -0.00009 -0.02858 -0.02807 1.71967 A25 1.77788 -0.00081 0.00214 -0.01383 -0.01145 1.76643 A26 1.96453 0.00260 -0.00234 -0.00463 -0.00807 1.95646 A27 2.11957 0.00243 0.00615 0.02550 0.02529 2.14485 A28 2.08843 -0.00118 0.00480 0.01246 0.01057 2.09900 A29 1.53113 -0.00634 -0.00885 -0.08374 -0.09014 1.44099 A30 1.58599 -0.00300 -0.01028 -0.07336 -0.08156 1.50443 A31 1.98785 0.00168 0.00208 0.03384 0.02617 2.01403 A32 1.62070 0.00294 0.00481 0.03167 0.03669 1.65739 A33 1.85164 0.01244 0.00132 0.10527 0.11007 1.96170 A34 1.93802 -0.01467 -0.00997 -0.08306 -0.09408 1.84394 D1 -0.01931 -0.00018 -0.00051 -0.00692 -0.00737 -0.02668 D2 3.11168 0.00075 -0.00070 0.01166 0.01097 3.12265 D3 3.13942 -0.00011 -0.00016 -0.00271 -0.00283 3.13659 D4 -0.01277 0.00082 -0.00035 0.01587 0.01551 0.00274 D5 0.00903 0.00037 0.00021 0.00797 0.00821 0.01724 D6 -3.13039 0.00032 0.00024 0.00907 0.00932 -3.12108 D7 3.13338 0.00029 -0.00014 0.00370 0.00360 3.13698 D8 -0.00604 0.00025 -0.00011 0.00480 0.00470 -0.00134 D9 0.01574 -0.00042 0.00043 -0.00403 -0.00363 0.01211 D10 -3.12079 0.00022 0.00072 0.00531 0.00606 -3.11473 D11 -3.11429 -0.00153 0.00066 -0.02443 -0.02356 -3.13785 D12 0.03237 -0.00088 0.00095 -0.01509 -0.01387 0.01850 D13 -1.79355 -0.00457 -0.00338 -0.09636 -0.10076 -1.89431 D14 0.43593 0.00083 0.00305 -0.02691 -0.02328 0.41265 D15 2.48528 -0.00127 0.00058 -0.05901 -0.05808 2.42720 D16 1.33655 -0.00354 -0.00360 -0.07629 -0.08081 1.25574 D17 -2.71716 0.00185 0.00282 -0.00684 -0.00333 -2.72049 D18 -0.66780 -0.00024 0.00036 -0.03893 -0.03813 -0.70593 D19 -0.00197 0.00073 -0.00006 0.01376 0.01373 0.01176 D20 3.13823 0.00016 -0.00001 0.00053 0.00054 3.13877 D21 3.13527 0.00015 -0.00031 0.00574 0.00541 3.14068 D22 -0.00771 -0.00043 -0.00025 -0.00750 -0.00779 -0.01549 D23 0.11689 0.00048 0.00244 0.08999 0.09218 0.20907 D24 -1.65901 0.00550 0.01173 0.18770 0.20095 -1.45806 D25 1.94604 -0.00225 -0.00949 -0.00056 -0.01152 1.93451 D26 -3.01999 0.00110 0.00271 0.09870 0.10125 -2.91874 D27 1.48730 0.00612 0.01200 0.19641 0.21002 1.69731 D28 -1.19085 -0.00163 -0.00922 0.00815 -0.00245 -1.19330 D29 -0.00884 -0.00056 -0.00026 -0.01291 -0.01318 -0.02201 D30 3.13671 -0.00067 -0.00007 -0.01588 -0.01597 3.12074 D31 3.13412 0.00000 -0.00031 0.00016 -0.00016 3.13396 D32 -0.00351 -0.00011 -0.00013 -0.00281 -0.00295 -0.00646 D33 0.00538 0.00001 0.00019 0.00214 0.00233 0.00771 D34 -3.13837 0.00006 0.00016 0.00105 0.00123 -3.13714 D35 -3.14018 0.00013 0.00000 0.00514 0.00513 -3.13505 D36 -0.00075 0.00017 -0.00002 0.00405 0.00403 0.00329 D37 0.59017 -0.00431 -0.00177 -0.10572 -0.10786 0.48231 D38 2.74191 -0.00402 -0.00033 -0.11799 -0.12067 2.62124 D39 -1.55368 -0.00223 -0.00028 -0.08136 -0.07950 -1.63318 D40 -0.92030 -0.00735 -0.00242 0.02323 0.02225 -0.89805 D41 -2.89015 0.00497 0.00633 0.08181 0.08643 -2.80372 D42 1.15289 -0.00438 0.00141 0.01622 0.01854 1.17143 D43 3.04577 0.00772 0.00378 0.12894 0.13156 -3.10585 D44 -0.99549 -0.00606 0.00282 0.00622 0.00948 -0.98601 D45 0.89739 0.00604 0.00518 0.11894 0.12249 1.01989 D46 -2.95296 -0.00380 -0.00045 0.01175 0.01251 -2.94045 D47 -1.06008 0.00830 0.00192 0.12447 0.12552 -0.93455 Item Value Threshold Converged? Maximum Force 0.034183 0.000450 NO RMS Force 0.005937 0.000300 NO Maximum Displacement 0.211546 0.001800 NO RMS Displacement 0.065484 0.001200 NO Predicted change in Energy=-1.052507D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660338 -1.505744 0.116742 2 6 0 -0.530542 -0.644767 0.305714 3 6 0 -0.756868 0.750557 0.157479 4 6 0 -2.061187 1.238575 -0.149712 5 6 0 -3.130143 0.371972 -0.295445 6 6 0 -2.921579 -1.014116 -0.164449 7 1 0 -1.517197 -2.581253 0.219167 8 1 0 -2.233786 2.310007 -0.260568 9 1 0 -4.124468 0.757831 -0.510729 10 1 0 -3.761874 -1.699547 -0.283035 11 8 0 2.275243 1.050387 0.289769 12 6 0 0.741219 -1.254391 0.619449 13 1 0 1.112750 -1.127351 1.630873 14 1 0 0.868441 -2.286314 0.313726 15 6 0 0.216489 1.814071 0.265955 16 1 0 0.514685 2.244244 1.214614 17 1 0 0.511991 2.376436 -0.613223 18 8 0 3.584328 -1.016319 -0.093578 19 16 0 2.393413 -0.281867 -0.459651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432980 0.000000 3 C 2.430804 1.421311 0.000000 4 C 2.786209 2.469264 1.426105 0.000000 5 C 2.419926 2.855359 2.445588 1.383801 0.000000 6 C 1.382569 2.464657 2.811349 2.411454 1.407799 7 H 1.089816 2.175076 3.418020 3.875962 3.404108 8 H 3.877004 3.457225 2.188135 1.090892 2.135568 9 H 3.404324 3.943369 3.433262 2.149088 1.088079 10 H 2.147984 3.449738 3.902195 3.397451 2.165739 11 O 4.696014 3.278145 3.049770 4.362704 5.479135 12 C 2.466449 1.444800 2.545092 3.828833 4.297619 13 H 3.182105 2.165489 3.031979 4.340733 4.894978 14 H 2.653830 2.156825 3.447988 4.606770 4.840066 15 C 3.816532 2.570121 1.445771 2.385745 3.687108 16 H 4.471964 3.203902 2.228337 3.083484 4.366973 17 H 4.508124 3.325506 2.201697 2.851458 4.169412 18 O 5.271650 4.150860 4.693704 6.079435 6.859462 19 S 4.273523 3.044173 3.372094 4.717124 5.564542 6 7 8 9 10 6 C 0.000000 7 H 2.139011 0.000000 8 H 3.395893 4.966695 0.000000 9 H 2.169480 4.298847 2.458965 0.000000 10 H 1.090859 2.463369 4.290930 2.494398 0.000000 11 O 5.610299 5.251324 4.713900 6.456213 6.658606 12 C 3.753441 2.649761 4.725464 5.385281 4.614162 13 H 4.417219 3.320146 5.156770 5.963960 5.268056 14 H 4.026337 2.405660 5.574925 5.905563 4.705341 15 C 4.246335 4.725117 2.554804 4.534621 5.336129 16 H 4.932205 5.329623 3.120029 5.167976 6.007113 17 H 4.846303 5.421177 2.769128 4.911938 5.915115 18 O 6.506294 5.345314 6.703938 7.921310 7.380337 19 S 5.373311 4.587029 5.307392 6.600481 6.318905 11 12 13 14 15 11 O 0.000000 12 C 2.788175 0.000000 13 H 2.809358 1.084967 0.000000 14 H 3.621222 1.083752 1.771372 0.000000 15 C 2.195962 3.133011 3.364260 4.152166 0.000000 16 H 2.319526 3.556120 3.449436 4.632786 1.083478 17 H 2.383875 3.841215 4.203975 4.767340 1.084680 18 O 2.476274 2.940808 3.015751 3.025695 4.413922 19 S 1.533133 2.200000 2.593305 2.634665 3.107806 16 17 18 19 16 H 0.000000 17 H 1.832614 0.000000 18 O 4.665335 4.606526 0.000000 19 S 3.565673 3.260354 1.446274 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 -1.782168 -1.514108 0.094160 2 6 0 -0.687014 -0.610795 0.289340 3 6 0 -0.969126 0.775855 0.156154 4 6 0 -2.292701 1.214659 -0.142805 5 6 0 -3.326717 0.307704 -0.294954 6 6 0 -3.062770 -1.070249 -0.178866 7 1 0 -1.596036 -2.584057 0.185063 8 1 0 -2.508130 2.279447 -0.242109 9 1 0 -4.336219 0.655838 -0.503819 10 1 0 -3.875443 -1.787355 -0.302538 11 8 0 2.049006 1.194863 0.284237 12 6 0 0.608889 -1.172465 0.593657 13 1 0 0.977922 -1.041133 1.605448 14 1 0 0.776227 -2.195303 0.276927 15 6 0 -0.038577 1.876130 0.273322 16 1 0 0.244935 2.308063 1.225677 17 1 0 0.231819 2.458831 -0.600677 18 8 0 3.438242 -0.814002 -0.123713 19 16 0 2.218003 -0.123850 -0.479264 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3023108 0.5962268 0.4939571 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 330.8605346009 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= 0.999998 0.000969 -0.001621 0.000041 Ang= 0.22 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) = 0.538195931439E-01 A.U. after 18 cycles NFock= 17 Conv=0.87D-08 -V/T= 1.0016 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 -0.002367958 0.002829809 -0.003461698 2 6 0.004514863 0.000301553 0.005973967 3 6 0.004490297 0.003228830 0.000434203 4 6 -0.003953263 -0.005093280 -0.006168220 5 6 0.003085153 0.007722485 0.000103791 6 6 0.005237745 -0.006158276 0.001081237 7 1 0.001309356 -0.000050303 0.000394252 8 1 0.001521178 -0.000221751 0.000175902 9 1 -0.000255696 -0.000457548 0.000476841 10 1 -0.000316723 0.000238253 0.000072907 11 8 -0.054562661 0.022119782 -0.008621254 12 6 0.017871170 0.019900850 -0.020061074 13 1 0.001578217 0.003614649 -0.001052023 14 1 -0.000172059 -0.000675208 0.001050925 15 6 0.046129421 -0.027009683 0.005285094 16 1 0.003565193 -0.004805154 0.003860423 17 1 -0.003572300 0.003225524 -0.002062260 18 8 0.001054333 -0.010160882 -0.000586071 19 16 -0.025156266 -0.008549649 0.023103057 ------------------------------------------------------------------- Cartesian Forces: Max 0.054562661 RMS 0.012785326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053515882 RMS 0.007079268 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.12D-02 DEPred=-1.05D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-01 DXNew= 8.4853D-01 1.5680D+00 Trust test= 1.06D+00 RLast= 5.23D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00472 0.01137 0.01429 0.01562 0.01665 Eigenvalues --- 0.02063 0.02074 0.02086 0.02123 0.02124 Eigenvalues --- 0.02143 0.04212 0.04797 0.05838 0.06119 Eigenvalues --- 0.06591 0.09284 0.10259 0.10662 0.12190 Eigenvalues --- 0.12681 0.15988 0.15994 0.16000 0.16010 Eigenvalues --- 0.18414 0.20186 0.21998 0.22632 0.24136 Eigenvalues --- 0.24650 0.29802 0.31441 0.31997 0.32402 Eigenvalues --- 0.32465 0.33235 0.34805 0.34902 0.34913 Eigenvalues --- 0.34967 0.39431 0.41222 0.42996 0.44730 Eigenvalues --- 0.45579 0.45863 0.59177 0.901421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.36621007D-02 EMin= 4.72420579D-03 Quartic linear search produced a step of 0.57805. Iteration 1 RMS(Cart)= 0.10815723 RMS(Int)= 0.02074623 Iteration 2 RMS(Cart)= 0.02260999 RMS(Int)= 0.00267632 Iteration 3 RMS(Cart)= 0.00073923 RMS(Int)= 0.00255438 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00255438 Iteration 1 RMS(Cart)= 0.00014676 RMS(Int)= 0.00003382 Iteration 2 RMS(Cart)= 0.00001465 RMS(Int)= 0.00003533 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00003564 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00003568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70794 -0.00302 0.01769 -0.00642 0.01094 2.71888 R2 2.61268 -0.00472 -0.00620 -0.01269 -0.01834 2.59434 R3 2.05945 0.00026 0.00069 0.00090 0.00158 2.06104 R4 2.68589 -0.00800 0.00419 -0.02122 -0.01857 2.66731 R5 2.73028 -0.01190 0.04061 -0.05261 -0.01141 2.71887 R6 2.69495 -0.00059 0.01857 -0.00073 0.01731 2.71226 R7 2.73211 -0.00857 0.02722 -0.04419 -0.01825 2.71386 R8 2.61501 -0.00455 -0.00252 -0.01234 -0.01451 2.60049 R9 2.06149 -0.00048 0.00062 -0.00154 -0.00091 2.06057 R10 2.66035 0.00437 0.00374 0.01324 0.01789 2.67825 R11 2.05617 -0.00002 0.00029 -0.00020 0.00008 2.05625 R12 2.06142 0.00009 0.00072 0.00046 0.00118 2.06261 R13 4.14977 -0.05352 0.00000 0.00000 0.00000 4.14977 R14 2.89720 -0.00029 -0.01892 -0.02611 -0.04428 2.85292 R15 2.05029 -0.00002 0.00421 -0.00465 -0.00044 2.04985 R16 2.04799 0.00033 0.00464 -0.00247 0.00217 2.05016 R17 4.15740 -0.03737 0.00000 0.00000 0.00000 4.15740 R18 2.04748 0.00245 0.00734 0.00344 0.01078 2.05826 R19 2.04975 0.00237 0.00822 0.00370 0.01192 2.06167 R20 2.73306 0.00588 0.00643 0.00449 0.01092 2.74398 A1 2.13224 -0.00041 0.00943 -0.00210 0.00627 2.13851 A2 2.06803 -0.00118 -0.00591 -0.00901 -0.01440 2.05362 A3 2.08272 0.00159 -0.00356 0.01110 0.00806 2.09078 A4 2.03817 0.00228 -0.00941 0.00642 -0.00261 2.03556 A5 2.05909 -0.00005 0.00968 0.00122 0.01526 2.07435 A6 2.18590 -0.00223 -0.00025 -0.00782 -0.01348 2.17242 A7 2.09908 -0.00001 -0.00279 0.00045 -0.00089 2.09819 A8 2.22323 -0.00361 0.00058 -0.01464 -0.02118 2.20205 A9 1.96079 0.00362 0.00217 0.01408 0.02180 1.98259 A10 2.11168 -0.00008 0.00555 -0.00101 0.00305 2.11473 A11 2.09751 -0.00147 -0.00232 -0.00945 -0.01115 2.08636 A12 2.07391 0.00154 -0.00328 0.01027 0.00761 2.08152 A13 2.08558 -0.00084 -0.00248 -0.00192 -0.00437 2.08122 A14 2.09980 0.00095 0.00343 0.00447 0.00788 2.10768 A15 2.09780 -0.00011 -0.00095 -0.00254 -0.00352 2.09428 A16 2.09923 -0.00093 -0.00042 -0.00209 -0.00228 2.09695 A17 2.09600 0.00084 0.00184 0.00376 0.00548 2.10148 A18 2.08796 0.00009 -0.00141 -0.00167 -0.00320 2.08476 A19 1.94890 0.00400 0.00690 0.01597 0.01367 1.96257 A20 2.04255 0.00076 0.02389 0.01348 0.03467 2.07722 A21 2.03067 -0.00049 0.01296 -0.00140 0.01070 2.04137 A22 1.94767 0.00049 -0.02755 -0.01957 -0.04897 1.89870 A23 1.91162 0.00069 0.00439 0.01504 0.01737 1.92899 A24 1.71967 -0.00095 -0.01623 -0.01030 -0.02556 1.69411 A25 1.76643 -0.00080 -0.00662 -0.00275 -0.00759 1.75884 A26 1.95646 0.00275 -0.00466 0.01051 -0.00374 1.95272 A27 2.14485 -0.00015 0.01462 0.00028 0.00848 2.15333 A28 2.09900 -0.00222 0.00611 -0.00972 -0.00916 2.08983 A29 1.44099 -0.00283 -0.05211 -0.03633 -0.08324 1.35775 A30 1.50443 0.00098 -0.04715 -0.00465 -0.04689 1.45754 A31 2.01403 0.00229 0.01513 0.01776 0.02332 2.03735 A32 1.65739 -0.00180 0.02121 0.01362 0.03166 1.68905 A33 1.96170 0.00742 0.06362 0.07290 0.14186 2.10357 A34 1.84394 -0.00677 -0.05439 -0.06227 -0.11596 1.72798 D1 -0.02668 0.00012 -0.00426 -0.00108 -0.00562 -0.03230 D2 3.12265 0.00085 0.00634 0.02276 0.02919 -3.13135 D3 3.13659 0.00000 -0.00163 -0.00058 -0.00239 3.13421 D4 0.00274 0.00074 0.00897 0.02326 0.03242 0.03516 D5 0.01724 0.00022 0.00475 0.00835 0.01326 0.03051 D6 -3.12108 0.00015 0.00539 0.00730 0.01283 -3.10824 D7 3.13698 0.00030 0.00208 0.00760 0.00969 -3.13651 D8 -0.00134 0.00023 0.00272 0.00655 0.00927 0.00793 D9 0.01211 -0.00061 -0.00210 -0.01385 -0.01567 -0.00356 D10 -3.11473 -0.00046 0.00350 -0.00405 0.00023 -3.11450 D11 -3.13785 -0.00140 -0.01362 -0.03959 -0.05250 3.09283 D12 0.01850 -0.00124 -0.00802 -0.02979 -0.03660 -0.01811 D13 -1.89431 -0.00312 -0.05824 -0.13164 -0.19126 -2.08557 D14 0.41265 -0.00172 -0.01346 -0.09402 -0.10624 0.30640 D15 2.42720 -0.00273 -0.03357 -0.11296 -0.14439 2.28282 D16 1.25574 -0.00234 -0.04671 -0.10565 -0.15359 1.10216 D17 -2.72049 -0.00094 -0.00192 -0.06803 -0.06857 -2.78906 D18 -0.70593 -0.00195 -0.02204 -0.08697 -0.10671 -0.81264 D19 0.01176 0.00080 0.00794 0.02220 0.03019 0.04195 D20 3.13877 0.00027 0.00031 0.00732 0.00795 -3.13646 D21 3.14068 0.00061 0.00313 0.01356 0.01586 -3.12665 D22 -0.01549 0.00009 -0.00450 -0.00131 -0.00638 -0.02187 D23 0.20907 0.00143 0.05329 0.16499 0.21755 0.42662 D24 -1.45806 0.00322 0.11616 0.20413 0.32213 -1.13593 D25 1.93451 0.00335 -0.00666 0.16112 0.15221 2.08672 D26 -2.91874 0.00159 0.05853 0.17422 0.23267 -2.68607 D27 1.69731 0.00339 0.12140 0.21336 0.33726 2.03457 D28 -1.19330 0.00351 -0.00142 0.17034 0.16734 -1.02596 D29 -0.02201 -0.00040 -0.00762 -0.01465 -0.02242 -0.04444 D30 3.12074 -0.00059 -0.00923 -0.01845 -0.02769 3.09305 D31 3.13396 0.00015 -0.00009 0.00019 -0.00009 3.13387 D32 -0.00646 -0.00004 -0.00171 -0.00361 -0.00536 -0.01182 D33 0.00771 -0.00011 0.00134 -0.00049 0.00100 0.00871 D34 -3.13714 -0.00004 0.00071 0.00057 0.00144 -3.13570 D35 -3.13505 0.00008 0.00296 0.00331 0.00624 -3.12881 D36 0.00329 0.00015 0.00233 0.00436 0.00668 0.00996 D37 0.48231 -0.00323 -0.06235 -0.19371 -0.25639 0.22591 D38 2.62124 -0.00424 -0.06975 -0.20677 -0.27805 2.34319 D39 -1.63318 -0.00170 -0.04595 -0.18284 -0.22646 -1.85964 D40 -0.89805 -0.00106 0.01286 0.09283 0.10870 -0.78936 D41 -2.80372 0.00553 0.04996 0.13824 0.18772 -2.61599 D42 1.17143 -0.00142 0.01072 0.03368 0.04409 1.21552 D43 -3.10585 0.00431 0.07605 0.10185 0.17551 -2.93034 D44 -0.98601 -0.00198 0.00548 0.03259 0.03825 -0.94777 D45 1.01989 0.00375 0.07081 0.10076 0.16967 1.18956 D46 -2.94045 -0.00225 0.00723 0.02032 0.02864 -2.91182 D47 -0.93455 0.00348 0.07256 0.08849 0.16006 -0.77449 Item Value Threshold Converged? Maximum Force 0.009895 0.000450 NO RMS Force 0.002650 0.000300 NO Maximum Displacement 0.395034 0.001800 NO RMS Displacement 0.122852 0.001200 NO Predicted change in Energy=-1.077959D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.643545 -1.497128 0.126445 2 6 0 -0.531547 -0.619458 0.377869 3 6 0 -0.767535 0.762795 0.216725 4 6 0 -2.063380 1.232523 -0.183431 5 6 0 -3.110837 0.359786 -0.370180 6 6 0 -2.888852 -1.031445 -0.215764 7 1 0 -1.478004 -2.569243 0.239102 8 1 0 -2.232131 2.302418 -0.309281 9 1 0 -4.101677 0.727008 -0.629786 10 1 0 -3.715993 -1.727028 -0.368541 11 8 0 2.250550 1.091628 0.080726 12 6 0 0.742849 -1.193665 0.718810 13 1 0 1.191087 -0.948964 1.675812 14 1 0 0.886269 -2.244230 0.489142 15 6 0 0.198378 1.812504 0.382683 16 1 0 0.668259 2.049131 1.336380 17 1 0 0.436482 2.466610 -0.457379 18 8 0 3.387249 -1.190298 -0.258806 19 16 0 2.292955 -0.280532 -0.547428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438770 0.000000 3 C 2.425448 1.411482 0.000000 4 C 2.779079 2.468076 1.435264 0.000000 5 C 2.418205 2.858537 2.449069 1.376122 0.000000 6 C 1.372865 2.465567 2.811820 2.409979 1.417267 7 H 1.090654 2.171796 3.407014 3.869706 3.408311 8 H 3.869475 3.449858 2.189101 1.090408 2.132991 9 H 3.400159 3.946412 3.440112 2.146959 1.088123 10 H 2.143106 3.453192 3.903224 3.394751 2.172788 11 O 4.676293 3.279660 3.038990 4.324305 5.429859 12 C 2.477471 1.438763 2.522119 3.817767 4.295347 13 H 3.276608 2.181902 2.982491 4.336729 4.940188 14 H 2.662644 2.159276 3.442598 4.608752 4.847288 15 C 3.796314 2.539144 1.436112 2.402584 3.691625 16 H 4.402764 3.078902 2.229303 3.230870 4.477476 17 H 4.514264 3.340439 2.192500 2.801308 4.126716 18 O 5.054844 4.011007 4.615510 5.965325 6.681339 19 S 4.174954 2.991464 3.322508 4.625958 5.444483 6 7 8 9 10 6 C 0.000000 7 H 2.135935 0.000000 8 H 3.399216 4.960092 0.000000 9 H 2.175895 4.301616 2.465734 0.000000 10 H 1.091484 2.467215 4.294390 2.497858 0.000000 11 O 5.568554 5.227730 4.659672 6.402231 6.614097 12 C 3.753531 2.656035 4.704261 5.383041 4.620398 13 H 4.497862 3.437075 5.121572 6.011491 5.372541 14 H 4.027317 2.399571 5.570809 5.912687 4.709982 15 C 4.239950 4.693674 2.574141 4.549051 5.330565 16 H 4.955011 5.209591 3.344341 5.325984 6.032229 17 H 4.832454 5.432325 2.677758 4.863212 5.902333 18 O 6.278258 5.081347 6.616573 7.739361 7.124336 19 S 5.246427 4.480732 5.215817 6.474044 6.183187 11 12 13 14 15 11 O 0.000000 12 C 2.811205 0.000000 13 H 2.798352 1.084734 0.000000 14 H 3.627122 1.084899 1.782923 0.000000 15 C 2.195962 3.073513 3.206768 4.116020 0.000000 16 H 2.235425 3.301921 3.062211 4.381586 1.089182 17 H 2.339011 3.856798 4.097081 4.825995 1.090986 18 O 2.571878 2.819325 2.936685 2.815155 4.426876 19 S 1.509701 2.200000 2.569769 2.628565 3.103733 16 17 18 19 16 H 0.000000 17 H 1.856227 0.000000 18 O 4.520114 4.703130 0.000000 19 S 3.408181 3.316834 1.452053 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 -1.721667 -1.512300 0.122095 2 6 0 -0.657073 -0.582141 0.389494 3 6 0 -0.958441 0.787443 0.229180 4 6 0 -2.270773 1.194562 -0.185574 5 6 0 -3.271933 0.272274 -0.387499 6 6 0 -2.984030 -1.106940 -0.234109 7 1 0 -1.505244 -2.575403 0.233895 8 1 0 -2.490133 2.255334 -0.310611 9 1 0 -4.276336 0.591462 -0.658249 10 1 0 -3.774233 -1.841626 -0.398885 11 8 0 2.041365 1.263888 0.131089 12 6 0 0.639667 -1.094468 0.744495 13 1 0 1.063765 -0.831287 1.707576 14 1 0 0.837091 -2.136006 0.513783 15 6 0 -0.047128 1.882572 0.409790 16 1 0 0.399020 2.138758 1.369810 17 1 0 0.168848 2.550291 -0.425529 18 8 0 3.292387 -0.958605 -0.200605 19 16 0 2.158467 -0.102487 -0.500181 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1952434 0.6202450 0.5120303 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 332.1113346447 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= 0.999976 0.006442 -0.002212 -0.000875 Ang= 0.79 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) = 0.396574853070E-01 A.U. after 20 cycles NFock= 19 Conv=0.27D-08 -V/T= 1.0012 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 -0.001667924 -0.003257822 -0.004464935 2 6 0.015621662 -0.013542093 0.012846095 3 6 0.010709657 0.026814673 0.001206970 4 6 -0.007035600 -0.004733120 -0.008432582 5 6 0.003622526 0.009496753 0.000401632 6 6 0.003868125 -0.006677472 0.001075962 7 1 0.000610001 -0.000224562 0.000442318 8 1 0.001675736 0.000120455 -0.000003880 9 1 -0.000100633 -0.000696396 0.000262505 10 1 -0.000222435 0.000647032 0.000078559 11 8 -0.035542291 0.003935063 -0.006253398 12 6 -0.003752055 0.017861144 -0.019097072 13 1 0.001734835 0.004152881 -0.002783922 14 1 -0.000163103 -0.000780719 0.002157762 15 6 0.029371550 -0.028446576 -0.001378959 16 1 0.001902873 -0.004888695 -0.001673955 17 1 -0.007843065 0.005743449 0.004642351 18 8 -0.004850085 0.002845218 -0.002323079 19 16 -0.007939774 -0.008369214 0.023297630 ------------------------------------------------------------------- Cartesian Forces: Max 0.035542291 RMS 0.010558623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033882145 RMS 0.005606038 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.42D-02 DEPred=-1.08D-02 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 9.35D-01 DXNew= 1.4270D+00 2.8056D+00 Trust test= 1.31D+00 RLast= 9.35D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00019 0.01062 0.01469 0.01517 0.01659 Eigenvalues --- 0.02064 0.02076 0.02091 0.02123 0.02125 Eigenvalues --- 0.02144 0.04826 0.05004 0.05884 0.07011 Eigenvalues --- 0.07086 0.09150 0.10146 0.10338 0.12078 Eigenvalues --- 0.13135 0.15933 0.15989 0.16000 0.16055 Eigenvalues --- 0.17802 0.20352 0.21993 0.22653 0.24088 Eigenvalues --- 0.24513 0.31202 0.31691 0.32296 0.32374 Eigenvalues --- 0.32959 0.33527 0.34812 0.34904 0.34913 Eigenvalues --- 0.34968 0.41171 0.42512 0.43157 0.45343 Eigenvalues --- 0.45823 0.54726 0.77285 1.586431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.57295922D-02 EMin= 1.92108144D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10987524 RMS(Int)= 0.01852277 Iteration 2 RMS(Cart)= 0.02075373 RMS(Int)= 0.00194370 Iteration 3 RMS(Cart)= 0.00060780 RMS(Int)= 0.00183119 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00183119 Iteration 1 RMS(Cart)= 0.00014817 RMS(Int)= 0.00003718 Iteration 2 RMS(Cart)= 0.00001696 RMS(Int)= 0.00003904 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00003948 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00003954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71888 0.00060 0.00000 0.01436 0.01413 2.73301 R2 2.59434 -0.00241 0.00000 -0.02516 -0.02473 2.56961 R3 2.06104 0.00036 0.00000 0.00254 0.00254 2.06358 R4 2.66731 0.00703 0.00000 -0.01078 -0.01195 2.65536 R5 2.71887 -0.02124 0.00000 -0.03922 -0.03866 2.68021 R6 2.71226 0.00203 0.00000 0.02401 0.02359 2.73585 R7 2.71386 -0.01794 0.00000 -0.05085 -0.05193 2.66193 R8 2.60049 -0.00444 0.00000 -0.02354 -0.02329 2.57720 R9 2.06057 -0.00014 0.00000 -0.00135 -0.00135 2.05923 R10 2.67825 0.00721 0.00000 0.03048 0.03117 2.70941 R11 2.05625 -0.00021 0.00000 -0.00018 -0.00018 2.05607 R12 2.06261 -0.00025 0.00000 0.00091 0.00091 2.06351 R13 4.14977 -0.03388 0.00000 0.00000 0.00000 4.14977 R14 2.85292 -0.00927 0.00000 -0.05741 -0.05689 2.79603 R15 2.04985 -0.00080 0.00000 0.00062 0.00062 2.05047 R16 2.05016 0.00028 0.00000 0.00528 0.00528 2.05544 R17 4.15740 -0.02406 0.00000 0.00000 0.00000 4.15740 R18 2.05826 -0.00171 0.00000 0.01299 0.01299 2.07125 R19 2.06167 -0.00184 0.00000 0.01382 0.01382 2.07548 R20 2.74398 -0.00590 0.00000 0.01126 0.01126 2.75524 A1 2.13851 -0.00266 0.00000 0.00233 0.00156 2.14008 A2 2.05362 0.00065 0.00000 -0.01640 -0.01603 2.03760 A3 2.09078 0.00201 0.00000 0.01396 0.01434 2.10512 A4 2.03556 0.00265 0.00000 0.00185 0.00204 2.03761 A5 2.07435 -0.00046 0.00000 0.01126 0.01449 2.08884 A6 2.17242 -0.00221 0.00000 -0.01464 -0.01879 2.15362 A7 2.09819 -0.00214 0.00000 -0.00528 -0.00428 2.09390 A8 2.20205 -0.00346 0.00000 -0.03655 -0.04204 2.16001 A9 1.98259 0.00560 0.00000 0.04114 0.04526 2.02785 A10 2.11473 -0.00045 0.00000 0.00272 0.00160 2.11633 A11 2.08636 -0.00145 0.00000 -0.01886 -0.01839 2.06797 A12 2.08152 0.00189 0.00000 0.01552 0.01601 2.09753 A13 2.08122 0.00166 0.00000 -0.00220 -0.00220 2.07902 A14 2.10768 -0.00013 0.00000 0.01043 0.01043 2.11811 A15 2.09428 -0.00154 0.00000 -0.00824 -0.00825 2.08604 A16 2.09695 0.00091 0.00000 -0.00078 -0.00060 2.09634 A17 2.10148 0.00018 0.00000 0.00773 0.00764 2.10912 A18 2.08476 -0.00109 0.00000 -0.00695 -0.00704 2.07772 A19 1.96257 0.00582 0.00000 0.01997 0.01184 1.97441 A20 2.07722 -0.00018 0.00000 0.03948 0.03797 2.11518 A21 2.04137 0.00024 0.00000 0.00680 0.00627 2.04764 A22 1.89870 0.00164 0.00000 -0.03280 -0.03532 1.86338 A23 1.92899 0.00064 0.00000 0.01634 0.01470 1.94370 A24 1.69411 -0.00161 0.00000 -0.04189 -0.04115 1.65296 A25 1.75884 -0.00120 0.00000 -0.01387 -0.01184 1.74700 A26 1.95272 0.00044 0.00000 -0.00649 -0.01485 1.93788 A27 2.15333 0.00025 0.00000 0.00646 0.00423 2.15756 A28 2.08983 -0.00109 0.00000 -0.01828 -0.01959 2.07024 A29 1.35775 -0.00068 0.00000 -0.07593 -0.07374 1.28401 A30 1.45754 0.00373 0.00000 -0.00630 -0.00213 1.45541 A31 2.03735 0.00058 0.00000 0.01951 0.01740 2.05475 A32 1.68905 -0.00345 0.00000 0.01289 0.01020 1.69925 A33 2.10357 0.00154 0.00000 0.15844 0.15914 2.26270 A34 1.72798 0.00150 0.00000 -0.11679 -0.11277 1.61521 D1 -0.03230 0.00008 0.00000 -0.00634 -0.00672 -0.03902 D2 -3.13135 0.00066 0.00000 0.03199 0.03270 -3.09865 D3 3.13421 0.00010 0.00000 -0.00124 -0.00161 3.13260 D4 0.03516 0.00068 0.00000 0.03708 0.03782 0.07297 D5 0.03051 0.00020 0.00000 0.01541 0.01579 0.04630 D6 -3.10824 0.00015 0.00000 0.01440 0.01459 -3.09365 D7 -3.13651 0.00016 0.00000 0.00979 0.01006 -3.12645 D8 0.00793 0.00011 0.00000 0.00878 0.00886 0.01678 D9 -0.00356 -0.00041 0.00000 -0.01799 -0.01789 -0.02145 D10 -3.11450 -0.00031 0.00000 0.01056 0.01084 -3.10366 D11 3.09283 -0.00097 0.00000 -0.05798 -0.05799 3.03484 D12 -0.01811 -0.00087 0.00000 -0.02942 -0.02926 -0.04737 D13 -2.08557 -0.00390 0.00000 -0.19818 -0.19921 -2.28477 D14 0.30640 -0.00269 0.00000 -0.10710 -0.10612 0.20029 D15 2.28282 -0.00291 0.00000 -0.14363 -0.14166 2.14115 D16 1.10216 -0.00340 0.00000 -0.15712 -0.15765 0.94450 D17 -2.78906 -0.00219 0.00000 -0.06605 -0.06456 -2.85362 D18 -0.81264 -0.00241 0.00000 -0.10257 -0.10011 -0.91275 D19 0.04195 0.00056 0.00000 0.03456 0.03492 0.07687 D20 -3.13646 0.00038 0.00000 0.01520 0.01583 -3.12063 D21 -3.12665 0.00034 0.00000 0.00819 0.00692 -3.11973 D22 -0.02187 0.00016 0.00000 -0.01116 -0.01217 -0.03404 D23 0.42662 0.00284 0.00000 0.20089 0.19859 0.62520 D24 -1.13593 0.00331 0.00000 0.29836 0.29883 -0.83709 D25 2.08672 0.00723 0.00000 0.18083 0.17860 2.26532 D26 -2.68607 0.00304 0.00000 0.22843 0.22700 -2.45907 D27 2.03457 0.00351 0.00000 0.32589 0.32725 2.36182 D28 -1.02596 0.00743 0.00000 0.20836 0.20701 -0.81895 D29 -0.04444 -0.00034 0.00000 -0.02541 -0.02582 -0.07025 D30 3.09305 -0.00036 0.00000 -0.02816 -0.02831 3.06475 D31 3.13387 -0.00009 0.00000 -0.00539 -0.00569 3.12818 D32 -0.01182 -0.00012 0.00000 -0.00814 -0.00818 -0.02001 D33 0.00871 -0.00009 0.00000 0.00078 0.00087 0.00958 D34 -3.13570 -0.00004 0.00000 0.00180 0.00207 -3.13363 D35 -3.12881 -0.00006 0.00000 0.00346 0.00327 -3.12554 D36 0.00996 -0.00001 0.00000 0.00448 0.00447 0.01444 D37 0.22591 -0.00385 0.00000 -0.24603 -0.24701 -0.02109 D38 2.34319 -0.00381 0.00000 -0.26471 -0.26405 2.07914 D39 -1.85964 -0.00419 0.00000 -0.22312 -0.22380 -2.08344 D40 -0.78936 0.00096 0.00000 0.11908 0.11946 -0.66990 D41 -2.61599 0.00095 0.00000 0.20633 0.20938 -2.40662 D42 1.21552 -0.00037 0.00000 0.02884 0.02810 1.24362 D43 -2.93034 0.00068 0.00000 0.16893 0.16874 -2.76160 D44 -0.94777 0.00001 0.00000 0.01763 0.01711 -0.93066 D45 1.18956 0.00106 0.00000 0.15772 0.15775 1.34731 D46 -2.91182 0.00001 0.00000 0.01437 0.01411 -2.89770 D47 -0.77449 0.00106 0.00000 0.15447 0.15475 -0.61974 Item Value Threshold Converged? Maximum Force 0.020012 0.000450 NO RMS Force 0.003774 0.000300 NO Maximum Displacement 0.451827 0.001800 NO RMS Displacement 0.122200 0.001200 NO Predicted change in Energy=-1.460056D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615932 -1.489101 0.134028 2 6 0 -0.528819 -0.588345 0.447799 3 6 0 -0.776638 0.784560 0.279926 4 6 0 -2.062429 1.232557 -0.212025 5 6 0 -3.080100 0.352692 -0.435920 6 6 0 -2.840767 -1.050086 -0.260988 7 1 0 -1.420544 -2.556511 0.256192 8 1 0 -2.221679 2.301441 -0.351891 9 1 0 -4.067980 0.694470 -0.737716 10 1 0 -3.654342 -1.754043 -0.447869 11 8 0 2.184539 1.106232 -0.113485 12 6 0 0.739200 -1.114933 0.803358 13 1 0 1.266655 -0.763661 1.684131 14 1 0 0.901110 -2.178390 0.642352 15 6 0 0.188612 1.786785 0.499191 16 1 0 0.820734 1.835313 1.393287 17 1 0 0.346779 2.544284 -0.280192 18 8 0 3.148152 -1.357656 -0.375063 19 16 0 2.194028 -0.283196 -0.622016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446246 0.000000 3 C 2.428010 1.405156 0.000000 4 C 2.779664 2.470428 1.447749 0.000000 5 C 2.420915 2.859291 2.450486 1.363798 0.000000 6 C 1.359777 2.461846 2.814096 2.412190 1.433760 7 H 1.092001 2.169231 3.402636 3.871470 3.420031 8 H 3.869271 3.443275 2.188211 1.089696 2.131096 9 H 3.397125 3.946735 3.446250 2.141989 1.088025 10 H 2.136332 3.453978 3.905812 3.392578 2.183627 11 O 4.608752 3.247913 3.004466 4.249989 5.328058 12 C 2.476823 1.418306 2.485925 3.793526 4.275136 13 H 3.352371 2.187003 2.922983 4.320081 4.963380 14 H 2.658761 2.147275 3.424217 4.598595 4.839326 15 C 3.757813 2.481651 1.408631 2.424910 3.689923 16 H 4.309850 2.930761 2.212522 3.354545 4.556388 17 H 4.504665 3.333167 2.161579 2.744004 4.070727 18 O 4.793011 3.845655 4.519079 5.821163 6.459111 19 S 4.067138 2.941346 3.283057 4.536853 5.315582 6 7 8 9 10 6 C 0.000000 7 H 2.133970 0.000000 8 H 3.409438 4.960976 0.000000 9 H 2.185588 4.308788 2.477911 0.000000 10 H 1.091964 2.475786 4.302172 2.500065 0.000000 11 O 5.470390 5.152569 4.571665 6.297078 6.510416 12 C 3.735399 2.653683 4.666157 5.362633 4.612727 13 H 4.553729 3.531906 5.070376 6.037369 5.453668 14 H 4.011326 2.383730 5.550605 5.903369 4.703275 15 C 4.219342 4.638174 2.607435 4.565267 5.310620 16 H 4.946589 5.060082 3.538248 5.453642 6.024918 17 H 4.804197 5.424873 2.580909 4.808454 5.874751 18 O 5.997897 4.765367 6.498047 7.511012 6.814423 19 S 5.105646 4.359397 5.123650 6.338924 6.033005 11 12 13 14 15 11 O 0.000000 12 C 2.804136 0.000000 13 H 2.751442 1.085063 0.000000 14 H 3.606552 1.087693 1.794543 0.000000 15 C 2.195962 2.969114 3.011816 4.031223 0.000000 16 H 2.159140 3.009754 2.652942 4.084137 1.096057 17 H 2.339476 3.836397 3.955658 4.843760 1.098298 18 O 2.658517 2.692701 2.851866 2.599603 4.405759 19 S 1.479596 2.200000 2.531636 2.619546 3.092511 16 17 18 19 16 H 0.000000 17 H 1.878244 0.000000 18 O 4.328855 4.804355 0.000000 19 S 3.230397 3.394675 1.458013 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 -1.642703 -1.512146 0.152652 2 6 0 -0.620423 -0.544364 0.484269 3 6 0 -0.947483 0.809592 0.299068 4 6 0 -2.246066 1.174596 -0.226698 5 6 0 -3.202481 0.232543 -0.467013 6 6 0 -2.882235 -1.151699 -0.274702 7 1 0 -1.385512 -2.564715 0.288354 8 1 0 -2.466863 2.230726 -0.379260 9 1 0 -4.201866 0.511093 -0.794792 10 1 0 -3.646617 -1.905426 -0.474704 11 8 0 1.997113 1.309188 -0.027389 12 6 0 0.668491 -0.989848 0.873930 13 1 0 1.152272 -0.600815 1.763857 14 1 0 0.898817 -2.042495 0.725731 15 6 0 -0.050733 1.870532 0.532493 16 1 0 0.555649 1.963896 1.440747 17 1 0 0.079529 2.630842 -0.249311 18 8 0 3.115302 -1.092851 -0.245509 19 16 0 2.103567 -0.080564 -0.523839 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0984133 0.6514872 0.5366066 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 334.1631487334 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= 0.999959 0.008562 -0.002485 -0.001728 Ang= 1.04 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) = 0.261439927991E-01 A.U. after 18 cycles NFock= 17 Conv=0.87D-08 -V/T= 1.0008 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 0.001510981 -0.009044455 -0.003243591 2 6 0.019403603 -0.025959514 0.015149563 3 6 0.008576861 0.040773050 0.001097698 4 6 -0.005171767 -0.001681016 -0.006651966 5 6 0.001575959 0.004425528 0.000140474 6 6 -0.001547617 -0.002490351 -0.000484155 7 1 -0.000410152 -0.000195958 0.000192030 8 1 0.001302736 0.000538791 -0.000094978 9 1 0.000106821 -0.001023477 -0.000200803 10 1 -0.000138653 0.001201070 -0.000090956 11 8 -0.016850772 -0.004524539 -0.003763042 12 6 -0.017352876 0.008241233 -0.010687228 13 1 0.001397688 0.003844967 -0.003512206 14 1 0.000701032 -0.000981706 0.003299030 15 6 0.016943993 -0.017804934 -0.007157588 16 1 -0.001699089 -0.001914379 -0.005965377 17 1 -0.006865895 0.005406312 0.012071888 18 8 -0.006768555 0.017329438 -0.004849620 19 16 0.005285702 -0.016140059 0.014750826 ------------------------------------------------------------------- Cartesian Forces: Max 0.040773050 RMS 0.010139182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025063474 RMS 0.005213584 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.35D-02 DEPred=-1.46D-02 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 9.31D-01 DXNew= 2.4000D+00 2.7933D+00 Trust test= 9.26D-01 RLast= 9.31D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00375 0.00901 0.01462 0.01574 0.01669 Eigenvalues --- 0.02069 0.02079 0.02100 0.02124 0.02126 Eigenvalues --- 0.02148 0.03261 0.04878 0.05750 0.06347 Eigenvalues --- 0.07436 0.08258 0.09731 0.10107 0.11592 Eigenvalues --- 0.11888 0.15658 0.15979 0.16000 0.16083 Eigenvalues --- 0.16761 0.20519 0.21982 0.22507 0.23222 Eigenvalues --- 0.24395 0.30376 0.31420 0.32315 0.32339 Eigenvalues --- 0.32945 0.33607 0.34808 0.34902 0.34913 Eigenvalues --- 0.34968 0.39640 0.41282 0.43108 0.44671 Eigenvalues --- 0.45808 0.50067 0.72497 1.420871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.11389716D-03 EMin= 3.74753939D-03 Quartic linear search produced a step of 0.76964. Iteration 1 RMS(Cart)= 0.11229287 RMS(Int)= 0.01199890 Iteration 2 RMS(Cart)= 0.01346044 RMS(Int)= 0.00318035 Iteration 3 RMS(Cart)= 0.00021966 RMS(Int)= 0.00317347 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00317347 Iteration 1 RMS(Cart)= 0.00023874 RMS(Int)= 0.00006368 Iteration 2 RMS(Cart)= 0.00003079 RMS(Int)= 0.00006724 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00006822 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00006836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73301 0.00448 0.01087 0.00399 0.01448 2.74749 R2 2.56961 0.00331 -0.01903 -0.00360 -0.02203 2.54758 R3 2.06358 0.00014 0.00196 0.00068 0.00264 2.06622 R4 2.65536 0.02506 -0.00920 0.03151 0.02027 2.67563 R5 2.68021 -0.01990 -0.02975 -0.04017 -0.06915 2.61106 R6 2.73585 0.00297 0.01816 0.00447 0.02203 2.75788 R7 2.66193 -0.01371 -0.03997 -0.02366 -0.06542 2.59650 R8 2.57720 0.00001 -0.01792 -0.00708 -0.02459 2.55261 R9 2.05923 0.00035 -0.00104 -0.00059 -0.00162 2.05760 R10 2.70941 0.00555 0.02399 0.01383 0.03884 2.74826 R11 2.05607 -0.00036 -0.00014 -0.00070 -0.00084 2.05523 R12 2.06351 -0.00066 0.00070 -0.00113 -0.00043 2.06308 R13 4.14977 -0.01546 0.00000 0.00000 0.00000 4.14977 R14 2.79603 -0.00803 -0.04379 0.00907 -0.03368 2.76235 R15 2.05047 -0.00093 0.00048 0.00226 0.00274 2.05321 R16 2.05544 0.00058 0.00406 0.00605 0.01012 2.06556 R17 4.15740 -0.00628 0.00000 0.00000 0.00000 4.15740 R18 2.07125 -0.00593 0.01000 -0.00008 0.00992 2.08116 R19 2.07548 -0.00583 0.01063 0.00064 0.01128 2.08676 R20 2.75524 -0.01802 0.00867 -0.00336 0.00531 2.76056 A1 2.14008 -0.00414 0.00120 -0.00619 -0.00612 2.13395 A2 2.03760 0.00244 -0.01234 -0.00363 -0.01543 2.02217 A3 2.10512 0.00169 0.01104 0.01004 0.02165 2.12677 A4 2.03761 0.00190 0.00157 0.00801 0.00998 2.04759 A5 2.08884 0.00086 0.01115 -0.00536 0.01073 2.09957 A6 2.15362 -0.00279 -0.01447 -0.00271 -0.02367 2.12995 A7 2.09390 -0.00437 -0.00330 -0.01141 -0.01316 2.08074 A8 2.16001 -0.00105 -0.03235 -0.01138 -0.05195 2.10806 A9 2.02785 0.00542 0.03484 0.02348 0.06459 2.09245 A10 2.11633 -0.00034 0.00123 0.00291 0.00258 2.11890 A11 2.06797 -0.00116 -0.01415 -0.01593 -0.02939 2.03857 A12 2.09753 0.00151 0.01232 0.01397 0.02704 2.12457 A13 2.07902 0.00428 -0.00169 0.00619 0.00454 2.08356 A14 2.11811 -0.00117 0.00803 0.00622 0.01423 2.13234 A15 2.08604 -0.00310 -0.00635 -0.01242 -0.01878 2.06726 A16 2.09634 0.00267 -0.00046 0.00224 0.00203 2.09837 A17 2.10912 -0.00028 0.00588 0.00760 0.01336 2.12248 A18 2.07772 -0.00239 -0.00542 -0.00985 -0.01539 2.06233 A19 1.97441 0.00804 0.00911 0.02088 0.01626 1.99068 A20 2.11518 -0.00147 0.02922 0.00211 0.02887 2.14405 A21 2.04764 0.00229 0.00483 0.00811 0.01199 2.05963 A22 1.86338 0.00024 -0.02719 0.00841 -0.02426 1.83912 A23 1.94370 -0.00002 0.01131 -0.00041 0.00799 1.95168 A24 1.65296 -0.00113 -0.03167 -0.02382 -0.05423 1.59872 A25 1.74700 -0.00059 -0.00911 -0.00231 -0.00681 1.74019 A26 1.93788 -0.00390 -0.01143 -0.00999 -0.03402 1.90385 A27 2.15756 0.00047 0.00326 -0.00526 -0.00498 2.15258 A28 2.07024 0.00175 -0.01508 0.01550 -0.00019 2.07005 A29 1.28401 0.00182 -0.05676 0.01130 -0.04410 1.23990 A30 1.45541 0.00586 -0.00164 0.06473 0.07041 1.52582 A31 2.05475 -0.00204 0.01339 -0.00747 0.00476 2.05951 A32 1.69925 -0.00276 0.00785 -0.02556 -0.01973 1.67952 A33 2.26270 -0.00415 0.12248 0.03957 0.16028 2.42298 A34 1.61521 0.00811 -0.08679 0.00742 -0.06863 1.54658 D1 -0.03902 0.00025 -0.00518 0.00692 0.00100 -0.03802 D2 -3.09865 0.00068 0.02517 0.00783 0.03491 -3.06374 D3 3.13260 0.00013 -0.00124 -0.00134 -0.00331 3.12929 D4 0.07297 0.00056 0.02911 -0.00043 0.03059 0.10357 D5 0.04630 -0.00002 0.01215 -0.01221 0.00076 0.04706 D6 -3.09365 -0.00015 0.01123 -0.01093 0.00057 -3.09308 D7 -3.12645 0.00011 0.00774 -0.00389 0.00468 -3.12177 D8 0.01678 -0.00002 0.00682 -0.00260 0.00449 0.02128 D9 -0.02145 -0.00006 -0.01377 0.01139 -0.00242 -0.02387 D10 -3.10366 -0.00022 0.00834 -0.00398 0.00503 -3.09864 D11 3.03484 -0.00032 -0.04463 0.01034 -0.03515 2.99969 D12 -0.04737 -0.00047 -0.02252 -0.00504 -0.02770 -0.07507 D13 -2.28477 -0.00422 -0.15332 -0.04640 -0.20157 -2.48634 D14 0.20029 -0.00286 -0.08167 -0.03029 -0.11010 0.09019 D15 2.14115 -0.00224 -0.10903 -0.02327 -0.12870 2.01246 D16 0.94450 -0.00400 -0.12134 -0.04594 -0.16778 0.77672 D17 -2.85362 -0.00264 -0.04969 -0.02983 -0.07632 -2.92994 D18 -0.91275 -0.00202 -0.07705 -0.02281 -0.09491 -1.00767 D19 0.07687 -0.00017 0.02688 -0.02495 0.00278 0.07965 D20 -3.12063 0.00021 0.01219 -0.00489 0.00822 -3.11241 D21 -3.11973 -0.00021 0.00532 -0.01176 -0.00842 -3.12816 D22 -0.03404 0.00016 -0.00937 0.00830 -0.00299 -0.03703 D23 0.62520 0.00259 0.15284 0.01730 0.16445 0.78965 D24 -0.83709 0.00263 0.23000 0.01119 0.24094 -0.59615 D25 2.26532 0.00821 0.13746 0.09679 0.23000 2.49532 D26 -2.45907 0.00274 0.17471 0.00350 0.17440 -2.28467 D27 2.36182 0.00278 0.25186 -0.00261 0.25089 2.61271 D28 -0.81895 0.00837 0.15933 0.08299 0.23995 -0.57900 D29 -0.07025 0.00001 -0.01987 0.01905 -0.00162 -0.07187 D30 3.06475 0.00015 -0.02179 0.01931 -0.00276 3.06199 D31 3.12818 -0.00029 -0.00438 -0.00039 -0.00549 3.12269 D32 -0.02001 -0.00014 -0.00630 -0.00013 -0.00663 -0.02664 D33 0.00958 -0.00018 0.00067 -0.00132 -0.00062 0.00896 D34 -3.13363 -0.00005 0.00160 -0.00257 -0.00041 -3.13404 D35 -3.12554 -0.00033 0.00252 -0.00164 0.00036 -3.12518 D36 0.01444 -0.00020 0.00344 -0.00289 0.00056 0.01500 D37 -0.02109 -0.00391 -0.19011 -0.01915 -0.21131 -0.23241 D38 2.07914 -0.00245 -0.20322 -0.02056 -0.22179 1.85736 D39 -2.08344 -0.00769 -0.17225 -0.05926 -0.23364 -2.31707 D40 -0.66990 0.00124 0.09194 0.01117 0.10312 -0.56678 D41 -2.40662 -0.00601 0.16115 0.01268 0.18113 -2.22549 D42 1.24362 -0.00030 0.02163 0.00586 0.02642 1.27004 D43 -2.76160 -0.00333 0.12987 0.04354 0.17455 -2.58704 D44 -0.93066 0.00171 0.01317 0.01104 0.02291 -0.90775 D45 1.34731 -0.00132 0.12141 0.04873 0.17105 1.51835 D46 -2.89770 0.00208 0.01086 0.01726 0.02713 -2.87057 D47 -0.61974 -0.00095 0.11910 0.05494 0.17526 -0.44447 Item Value Threshold Converged? Maximum Force 0.025552 0.000450 NO RMS Force 0.004983 0.000300 NO Maximum Displacement 0.463221 0.001800 NO RMS Displacement 0.119001 0.001200 NO Predicted change in Energy=-9.793309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580195 -1.489409 0.146302 2 6 0 -0.520536 -0.560969 0.505436 3 6 0 -0.777547 0.819668 0.325127 4 6 0 -2.059798 1.238827 -0.231657 5 6 0 -3.039191 0.346063 -0.493152 6 6 0 -2.782022 -1.072211 -0.299774 7 1 0 -1.352037 -2.549865 0.283769 8 1 0 -2.204936 2.307762 -0.379571 9 1 0 -4.023924 0.651502 -0.839329 10 1 0 -3.585241 -1.776802 -0.524005 11 8 0 2.095902 1.087390 -0.270418 12 6 0 0.725731 -1.032987 0.870339 13 1 0 1.323775 -0.574076 1.652805 14 1 0 0.909385 -2.107940 0.796199 15 6 0 0.191205 1.756261 0.593868 16 1 0 0.931683 1.646407 1.401639 17 1 0 0.263952 2.643931 -0.058934 18 8 0 2.903026 -1.517813 -0.487113 19 16 0 2.101346 -0.313327 -0.688434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453910 0.000000 3 C 2.451134 1.415884 0.000000 4 C 2.795736 2.480302 1.459407 0.000000 5 C 2.430335 2.857185 2.451308 1.350783 0.000000 6 C 1.348119 2.454393 2.826239 2.422218 1.454315 7 H 1.093399 2.167080 3.418407 3.888544 3.440421 8 H 3.883986 3.442391 2.179096 1.088837 2.134747 9 H 3.395111 3.943628 3.452998 2.138224 1.087580 10 H 2.133569 3.454043 3.917375 3.392117 2.192186 11 O 4.508573 3.188225 2.946703 4.158639 5.193106 12 C 2.459644 1.381716 2.447332 3.759616 4.235036 13 H 3.397120 2.172121 2.849703 4.276258 4.948460 14 H 2.646310 2.126579 3.411531 4.590576 4.824501 15 C 3.724586 2.425685 1.374011 2.452803 3.688594 16 H 4.209364 2.790095 2.182623 3.432599 4.587915 17 H 4.530728 3.347435 2.135453 2.721024 4.047159 18 O 4.527836 3.690729 4.435107 5.682776 6.227681 19 S 3.953947 2.891525 3.255612 4.464633 5.186333 6 7 8 9 10 6 C 0.000000 7 H 2.137485 0.000000 8 H 3.429812 4.976344 0.000000 9 H 2.191946 4.318458 2.502657 0.000000 10 H 1.091737 2.497464 4.313904 2.487676 0.000000 11 O 5.334686 5.042323 4.471960 6.161649 6.367361 12 C 3.697977 2.638580 4.616459 5.321625 4.591508 13 H 4.573649 3.596939 4.988722 6.025832 5.503044 14 H 3.987528 2.360490 5.529906 5.884472 4.696196 15 C 4.199872 4.584809 2.644471 4.587140 5.290909 16 H 4.906862 4.906497 3.667216 5.528997 5.985739 17 H 4.810995 5.450173 2.512215 4.792147 5.880091 18 O 5.705561 4.445779 6.382622 7.267229 6.493539 19 S 4.957241 4.227663 5.050700 6.202628 5.874187 11 12 13 14 15 11 O 0.000000 12 C 2.770323 0.000000 13 H 2.656206 1.086511 0.000000 14 H 3.571502 1.093046 1.805057 0.000000 15 C 2.195962 2.853429 2.799023 3.935577 0.000000 16 H 2.112743 2.739315 2.268781 3.802918 1.101304 17 H 2.413211 3.820539 3.795899 4.871152 1.104265 18 O 2.735962 2.611197 2.822042 2.443306 4.386577 19 S 1.461771 2.200000 2.480727 2.616399 3.094532 16 17 18 19 16 H 0.000000 17 H 1.890554 0.000000 18 O 4.179219 4.946530 0.000000 19 S 3.094685 3.538031 1.460824 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 -1.548372 -1.518699 0.203115 2 6 0 -0.579120 -0.498899 0.569738 3 6 0 -0.938288 0.851327 0.340354 4 6 0 -2.229181 1.151130 -0.270860 5 6 0 -3.124765 0.175934 -0.538324 6 6 0 -2.762918 -1.211430 -0.294770 7 1 0 -1.241829 -2.553354 0.379299 8 1 0 -2.453320 2.200621 -0.454970 9 1 0 -4.117718 0.391948 -0.925896 10 1 0 -3.499246 -1.983987 -0.524700 11 8 0 1.924185 1.332897 -0.166988 12 6 0 0.686928 -0.859392 0.989623 13 1 0 1.218536 -0.333184 1.777662 14 1 0 0.957795 -1.917724 0.953357 15 6 0 -0.057038 1.869534 0.613412 16 1 0 0.660688 1.841132 1.448237 17 1 0 -0.031819 2.742406 -0.062502 18 8 0 2.942618 -1.203941 -0.279824 19 16 0 2.055563 -0.073533 -0.543108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0031195 0.6866317 0.5639443 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 336.3193337874 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= 0.999897 0.013749 -0.002313 -0.003450 Ang= 1.65 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) = 0.173097243566E-01 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 1.0005 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 0.005687936 -0.010532835 -0.000493927 2 6 0.003530255 -0.021425746 0.007465285 3 6 -0.003841566 0.028370479 -0.000589513 4 6 0.003452254 0.003486797 -0.002583891 5 6 -0.002224517 -0.007223099 -0.000105667 6 6 -0.008560868 0.006036644 -0.003305195 7 1 -0.001896555 0.000058777 -0.000298470 8 1 -0.000508282 0.000831312 -0.000419437 9 1 0.000309869 -0.000664121 -0.000511665 10 1 0.000214731 0.001205652 -0.000172438 11 8 -0.003093716 -0.010675264 -0.004499256 12 6 -0.008334070 -0.008380134 0.005273323 13 1 0.000952091 0.002070643 -0.002101342 14 1 0.001597505 -0.000293738 0.003949552 15 6 0.013790153 0.005120445 -0.007083985 16 1 -0.004455718 0.002883308 -0.007006172 17 1 -0.002276080 0.000242435 0.015102766 18 8 -0.005851914 0.029269694 -0.006305421 19 16 0.011508491 -0.020381246 0.003685453 ------------------------------------------------------------------- Cartesian Forces: Max 0.029269694 RMS 0.008496517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030213427 RMS 0.005662754 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.83D-03 DEPred=-9.79D-03 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 8.71D-01 DXNew= 4.0363D+00 2.6139D+00 Trust test= 9.02D-01 RLast= 8.71D-01 DXMaxT set to 2.61D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00454 0.00942 0.01508 0.01622 0.01737 Eigenvalues --- 0.02069 0.02081 0.02101 0.02125 0.02126 Eigenvalues --- 0.02148 0.03534 0.04741 0.05684 0.06489 Eigenvalues --- 0.07850 0.08938 0.09205 0.10071 0.11622 Eigenvalues --- 0.12240 0.15436 0.15976 0.16000 0.16083 Eigenvalues --- 0.16471 0.20497 0.21980 0.22642 0.23628 Eigenvalues --- 0.24248 0.31198 0.31441 0.32328 0.32342 Eigenvalues --- 0.33095 0.34068 0.34815 0.34912 0.34915 Eigenvalues --- 0.34969 0.41144 0.42268 0.43115 0.44450 Eigenvalues --- 0.45809 0.51573 0.67776 1.201911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.13894263D-03 EMin= 4.53729047D-03 Quartic linear search produced a step of 0.25992. Iteration 1 RMS(Cart)= 0.07235113 RMS(Int)= 0.00491465 Iteration 2 RMS(Cart)= 0.00518586 RMS(Int)= 0.00143830 Iteration 3 RMS(Cart)= 0.00003072 RMS(Int)= 0.00143805 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00143805 Iteration 1 RMS(Cart)= 0.00013270 RMS(Int)= 0.00003779 Iteration 2 RMS(Cart)= 0.00001841 RMS(Int)= 0.00003999 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00004062 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00004071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74749 0.00653 0.00376 -0.00028 0.00332 2.75081 R2 2.54758 0.00914 -0.00573 0.01423 0.00877 2.55635 R3 2.06622 -0.00049 0.00069 -0.00214 -0.00145 2.06477 R4 2.67563 0.03021 0.00527 0.01751 0.02208 2.69771 R5 2.61106 0.00229 -0.01797 0.04687 0.02961 2.64067 R6 2.75788 0.00113 0.00573 -0.01103 -0.00556 2.75232 R7 2.59650 0.00482 -0.01700 0.05292 0.03498 2.63148 R8 2.55261 0.00655 -0.00639 0.01475 0.00854 2.56115 R9 2.05760 0.00094 -0.00042 0.00120 0.00078 2.05838 R10 2.74826 -0.00188 0.01010 -0.01685 -0.00630 2.74196 R11 2.05523 -0.00030 -0.00022 -0.00013 -0.00035 2.05488 R12 2.06308 -0.00090 -0.00011 -0.00113 -0.00124 2.06184 R13 4.14977 -0.00258 0.00000 0.00000 0.00000 4.14977 R14 2.76235 -0.00743 -0.00876 0.01308 0.00466 2.76701 R15 2.05321 -0.00011 0.00071 0.00073 0.00144 2.05465 R16 2.06556 0.00029 0.00263 -0.00161 0.00102 2.06658 R17 4.15740 0.01048 0.00000 0.00000 0.00000 4.15740 R18 2.08116 -0.00842 0.00258 -0.01043 -0.00785 2.07331 R19 2.08676 -0.00888 0.00293 -0.01141 -0.00848 2.07828 R20 2.76056 -0.02821 0.00138 -0.01389 -0.01250 2.74805 A1 2.13395 -0.00365 -0.00159 -0.00007 -0.00212 2.13183 A2 2.02217 0.00370 -0.00401 0.00535 0.00155 2.02372 A3 2.12677 -0.00005 0.00563 -0.00514 0.00071 2.12748 A4 2.04759 -0.00011 0.00259 -0.00388 -0.00115 2.04644 A5 2.09957 0.00437 0.00279 0.01394 0.01870 2.11827 A6 2.12995 -0.00427 -0.00615 -0.01177 -0.02053 2.10942 A7 2.08074 -0.00415 -0.00342 0.00069 -0.00205 2.07870 A8 2.10806 0.00259 -0.01350 0.00760 -0.00999 2.09807 A9 2.09245 0.00153 0.01679 -0.01019 0.00939 2.10184 A10 2.11890 -0.00001 0.00067 -0.00016 -0.00013 2.11877 A11 2.03857 0.00049 -0.00764 0.00555 -0.00179 2.03679 A12 2.12457 -0.00046 0.00703 -0.00536 0.00199 2.12656 A13 2.08356 0.00486 0.00118 0.00242 0.00366 2.08722 A14 2.13234 -0.00185 0.00370 -0.00021 0.00346 2.13580 A15 2.06726 -0.00300 -0.00488 -0.00218 -0.00710 2.06016 A16 2.09837 0.00308 0.00053 0.00077 0.00143 2.09980 A17 2.12248 -0.00068 0.00347 0.00188 0.00527 2.12776 A18 2.06233 -0.00240 -0.00400 -0.00264 -0.00672 2.05561 A19 1.99068 0.01097 0.00423 0.01412 0.01107 2.00174 A20 2.14405 -0.00267 0.00750 -0.01663 -0.01030 2.13376 A21 2.05963 0.00467 0.00312 0.02736 0.03073 2.09036 A22 1.83912 -0.00393 -0.00631 -0.03064 -0.03960 1.79952 A23 1.95168 -0.00119 0.00208 -0.00252 -0.00104 1.95064 A24 1.59872 0.00082 -0.01410 -0.00071 -0.01499 1.58373 A25 1.74019 0.00150 -0.00177 0.01658 0.01707 1.75726 A26 1.90385 -0.00811 -0.00884 -0.04456 -0.05859 1.84526 A27 2.15258 0.00123 -0.00129 -0.00771 -0.01133 2.14125 A28 2.07005 0.00347 -0.00005 0.02633 0.02701 2.09706 A29 1.23990 0.00381 -0.01146 -0.01444 -0.02592 1.21398 A30 1.52582 0.00618 0.01830 0.00348 0.02572 1.55153 A31 2.05951 -0.00452 0.00124 -0.02100 -0.01978 2.03973 A32 1.67952 -0.00028 -0.00513 0.03386 0.02655 1.70607 A33 2.42298 -0.00698 0.04166 0.00370 0.04478 2.46777 A34 1.54658 0.00880 -0.01784 0.01063 -0.00426 1.54232 D1 -0.03802 0.00027 0.00026 0.00679 0.00678 -0.03124 D2 -3.06374 0.00066 0.00907 0.02384 0.03396 -3.02978 D3 3.12929 0.00015 -0.00086 0.00074 -0.00047 3.12882 D4 0.10357 0.00054 0.00795 0.01778 0.02671 0.13028 D5 0.04706 -0.00006 0.00020 0.00027 0.00084 0.04790 D6 -3.09308 -0.00033 0.00015 -0.00694 -0.00674 -3.09982 D7 -3.12177 0.00011 0.00122 0.00685 0.00853 -3.11325 D8 0.02128 -0.00015 0.00117 -0.00036 0.00094 0.02222 D9 -0.02387 0.00001 -0.00063 -0.01060 -0.01140 -0.03527 D10 -3.09864 0.00038 0.00131 0.02257 0.02400 -3.07463 D11 2.99969 0.00023 -0.00914 -0.02613 -0.03565 2.96404 D12 -0.07507 0.00060 -0.00720 0.00704 -0.00025 -0.07533 D13 -2.48634 -0.00343 -0.05239 -0.07996 -0.13282 -2.61916 D14 0.09019 -0.00201 -0.02862 -0.06334 -0.09128 -0.00109 D15 2.01246 -0.00051 -0.03345 -0.04999 -0.08258 1.92988 D16 0.77672 -0.00334 -0.04361 -0.06274 -0.10610 0.67062 D17 -2.92994 -0.00193 -0.01984 -0.04612 -0.06456 -2.99450 D18 -1.00767 -0.00042 -0.02467 -0.03276 -0.05586 -1.06353 D19 0.07965 -0.00034 0.00072 0.00781 0.00900 0.08865 D20 -3.11241 0.00007 0.00214 0.00811 0.01061 -3.10179 D21 -3.12816 -0.00066 -0.00219 -0.02438 -0.02724 3.12779 D22 -0.03703 -0.00025 -0.00078 -0.02407 -0.02562 -0.06265 D23 0.78965 0.00150 0.04274 0.06569 0.10614 0.89579 D24 -0.59615 0.00148 0.06262 0.11198 0.17432 -0.42183 D25 2.49532 0.00563 0.05978 0.05444 0.11216 2.60748 D26 -2.28467 0.00209 0.04533 0.09866 0.14246 -2.14221 D27 2.61271 0.00206 0.06521 0.14496 0.21065 2.82336 D28 -0.57900 0.00622 0.06237 0.08742 0.14849 -0.43052 D29 -0.07187 0.00009 -0.00042 -0.00076 -0.00155 -0.07342 D30 3.06199 0.00040 -0.00072 0.00286 0.00199 3.06398 D31 3.12269 -0.00037 -0.00143 -0.00141 -0.00313 3.11956 D32 -0.02664 -0.00006 -0.00172 0.00222 0.00041 -0.02623 D33 0.00896 -0.00022 -0.00016 -0.00345 -0.00368 0.00528 D34 -3.13404 0.00004 -0.00011 0.00352 0.00360 -3.13043 D35 -3.12518 -0.00053 0.00009 -0.00695 -0.00711 -3.13230 D36 0.01500 -0.00027 0.00015 0.00002 0.00017 0.01517 D37 -0.23241 -0.00356 -0.05492 -0.12963 -0.18494 -0.41734 D38 1.85736 0.00015 -0.05765 -0.13202 -0.18749 1.66987 D39 -2.31707 -0.00839 -0.06073 -0.15264 -0.21384 -2.53091 D40 -0.56678 0.00039 0.02680 0.07952 0.10908 -0.45770 D41 -2.22549 -0.01132 0.04708 0.02325 0.07227 -2.15322 D42 1.27004 -0.00107 0.00687 -0.03363 -0.02701 1.24304 D43 -2.58704 -0.00692 0.04537 -0.02542 0.02053 -2.56652 D44 -0.90775 0.00235 0.00596 -0.00884 -0.00360 -0.91135 D45 1.51835 -0.00350 0.04446 -0.00063 0.04393 1.56229 D46 -2.87057 0.00325 0.00705 -0.00781 -0.00114 -2.87171 D47 -0.44447 -0.00260 0.04555 0.00040 0.04640 -0.39808 Item Value Threshold Converged? Maximum Force 0.030078 0.000450 NO RMS Force 0.005603 0.000300 NO Maximum Displacement 0.300484 0.001800 NO RMS Displacement 0.073877 0.001200 NO Predicted change in Energy=-4.845984D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579854 -1.498477 0.155219 2 6 0 -0.531063 -0.570235 0.551913 3 6 0 -0.788275 0.822395 0.371987 4 6 0 -2.047201 1.238088 -0.231002 5 6 0 -3.017408 0.340173 -0.529821 6 6 0 -2.769243 -1.075539 -0.331027 7 1 0 -1.355781 -2.559288 0.290551 8 1 0 -2.186622 2.307358 -0.384896 9 1 0 -3.989486 0.639671 -0.914265 10 1 0 -3.566864 -1.773060 -0.591256 11 8 0 1.987844 1.086725 -0.429427 12 6 0 0.736864 -1.022394 0.926868 13 1 0 1.355660 -0.486859 1.642729 14 1 0 0.953301 -2.094348 0.925853 15 6 0 0.201368 1.760091 0.655622 16 1 0 1.022641 1.561484 1.355480 17 1 0 0.243462 2.705514 0.095342 18 8 0 2.833723 -1.532705 -0.527538 19 16 0 2.017513 -0.346182 -0.729235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455665 0.000000 3 C 2.461713 1.427568 0.000000 4 C 2.802921 2.486295 1.456465 0.000000 5 C 2.432380 2.860228 2.452515 1.355303 0.000000 6 C 1.352760 2.458529 2.832070 2.425741 1.450981 7 H 1.092632 2.169055 3.429938 3.894887 3.441059 8 H 3.891564 3.449497 2.175629 1.089248 2.140334 9 H 3.394378 3.946421 3.454791 2.144160 1.087397 10 H 2.140287 3.459726 3.922344 3.392074 2.184360 11 O 4.444497 3.170716 2.901546 4.042756 5.061618 12 C 2.487826 1.397383 2.457069 3.768482 4.251246 13 H 3.442862 2.180953 2.815207 4.250385 4.952543 14 H 2.714003 2.160112 3.441982 4.631031 4.879796 15 C 3.747188 2.444920 1.392522 2.472783 3.712407 16 H 4.192489 2.757525 2.189275 3.470654 4.622549 17 H 4.582751 3.396893 2.164983 2.739887 4.076634 18 O 4.466206 3.662424 4.412993 5.620378 6.143567 19 S 3.879573 2.861255 3.232755 4.390905 5.085398 6 7 8 9 10 6 C 0.000000 7 H 2.141435 0.000000 8 H 3.433124 4.983048 0.000000 9 H 2.184286 4.315243 2.512316 0.000000 10 H 1.091079 2.506915 4.312478 2.470671 0.000000 11 O 5.226371 4.999161 4.349494 6.013601 6.249747 12 C 3.725307 2.673220 4.621119 5.337660 4.624962 13 H 4.610541 3.670867 4.946380 6.031407 5.556639 14 H 4.058947 2.439598 5.563469 5.940710 4.778779 15 C 4.223601 4.605977 2.661706 4.613366 5.313891 16 H 4.916969 4.875626 3.726205 5.578790 5.997709 17 H 4.853303 5.505800 2.508877 4.817143 5.920104 18 O 5.625020 4.390340 6.322206 7.171120 6.405415 19 S 4.858350 4.161359 4.983431 6.090170 5.765438 11 12 13 14 15 11 O 0.000000 12 C 2.802297 0.000000 13 H 2.677621 1.087273 0.000000 14 H 3.609195 1.093586 1.805498 0.000000 15 C 2.195962 2.846498 2.712112 3.936384 0.000000 16 H 2.083963 2.634729 2.095023 3.681642 1.097148 17 H 2.436951 3.851257 3.717881 4.922631 1.099778 18 O 2.754369 2.602409 2.826398 2.442085 4.378545 19 S 1.464236 2.200000 2.466587 2.632099 3.106862 16 17 18 19 16 H 0.000000 17 H 1.871863 0.000000 18 O 4.049663 5.005990 0.000000 19 S 2.995829 3.624918 1.454207 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 -1.512270 -1.529613 0.218700 2 6 0 -0.566285 -0.501578 0.627619 3 6 0 -0.936083 0.857301 0.393854 4 6 0 -2.199644 1.143089 -0.271751 5 6 0 -3.074230 0.154922 -0.580735 6 6 0 -2.712226 -1.227215 -0.327763 7 1 0 -1.202496 -2.562274 0.396169 8 1 0 -2.425113 2.191144 -0.464641 9 1 0 -4.051468 0.356465 -1.012958 10 1 0 -3.434161 -1.999513 -0.597608 11 8 0 1.838002 1.343740 -0.303855 12 6 0 0.719126 -0.829221 1.066993 13 1 0 1.257806 -0.221356 1.789826 14 1 0 1.028078 -1.877443 1.108338 15 6 0 -0.044976 1.886374 0.687200 16 1 0 0.759938 1.780722 1.425228 17 1 0 -0.061680 2.815868 0.099601 18 8 0 2.912529 -1.192321 -0.285660 19 16 0 2.005274 -0.088708 -0.557034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9390173 0.7034652 0.5794804 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 336.6674508135 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= 0.999984 0.004360 -0.002297 -0.002649 Ang= 0.64 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) = 0.123980183153E-01 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004811809 -0.006939322 0.001109914 2 6 0.016076640 -0.018953366 0.007403763 3 6 0.014186908 0.033748430 0.002802023 4 6 -0.000737597 0.001155754 0.000338661 5 6 0.000965836 -0.002393129 0.000618186 6 6 -0.002906929 0.003621089 -0.001479674 7 1 -0.001787056 0.000219817 -0.000198107 8 1 -0.000829642 0.000435532 -0.000590441 9 1 0.000600771 0.000215592 -0.000723743 10 1 0.000642984 0.000274273 0.000111457 11 8 -0.001813791 -0.016284360 -0.002707106 12 6 -0.023388899 -0.001735584 0.001775173 13 1 -0.000639187 0.000522341 -0.000523885 14 1 -0.000826411 0.001953744 0.002088912 15 6 -0.001182368 -0.011698232 -0.015440161 16 1 -0.006741771 0.005237604 -0.001106054 17 1 -0.002862466 -0.002440695 0.012664936 18 8 -0.003778784 0.026686550 -0.006511141 19 16 0.010209954 -0.013626039 0.000367287 ------------------------------------------------------------------- Cartesian Forces: Max 0.033748430 RMS 0.009036833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024798233 RMS 0.005406965 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.91D-03 DEPred=-4.85D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-01 DXNew= 4.3961D+00 1.7791D+00 Trust test= 1.01D+00 RLast= 5.93D-01 DXMaxT set to 2.61D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00636 0.00980 0.01540 0.01650 0.01793 Eigenvalues --- 0.02074 0.02081 0.02107 0.02125 0.02126 Eigenvalues --- 0.02152 0.03732 0.04579 0.05626 0.06303 Eigenvalues --- 0.07524 0.08522 0.09334 0.10031 0.11084 Eigenvalues --- 0.12089 0.15041 0.15976 0.15992 0.16001 Eigenvalues --- 0.16369 0.19434 0.21979 0.22546 0.23032 Eigenvalues --- 0.23891 0.31227 0.31986 0.32325 0.32334 Eigenvalues --- 0.32956 0.33560 0.34811 0.34896 0.34914 Eigenvalues --- 0.34968 0.41283 0.41640 0.43428 0.44490 Eigenvalues --- 0.45765 0.55764 0.66066 0.928001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.96125370D-03 EMin= 6.35742314D-03 Quartic linear search produced a step of 0.34727. Iteration 1 RMS(Cart)= 0.06372164 RMS(Int)= 0.00376252 Iteration 2 RMS(Cart)= 0.00417265 RMS(Int)= 0.00136908 Iteration 3 RMS(Cart)= 0.00001672 RMS(Int)= 0.00136898 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00136898 Iteration 1 RMS(Cart)= 0.00014402 RMS(Int)= 0.00004026 Iteration 2 RMS(Cart)= 0.00001994 RMS(Int)= 0.00004267 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00004339 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00004350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75081 0.00098 0.00115 -0.00461 -0.00356 2.74724 R2 2.55635 0.00332 0.00305 0.00057 0.00372 2.56006 R3 2.06477 -0.00060 -0.00050 -0.00270 -0.00321 2.06157 R4 2.69771 0.02007 0.00767 0.04360 0.05051 2.74822 R5 2.64067 -0.01755 0.01028 -0.02966 -0.01919 2.62148 R6 2.75232 0.00037 -0.00193 -0.00735 -0.00938 2.74294 R7 2.63148 -0.01911 0.01215 -0.04238 -0.03092 2.60057 R8 2.56115 0.00073 0.00297 -0.00397 -0.00088 2.56027 R9 2.05838 0.00062 0.00027 0.00061 0.00088 2.05926 R10 2.74196 0.00001 -0.00219 0.00103 -0.00094 2.74102 R11 2.05488 -0.00022 -0.00012 -0.00077 -0.00089 2.05399 R12 2.06184 -0.00067 -0.00043 -0.00282 -0.00325 2.05859 R13 4.14977 -0.00144 0.00000 0.00000 0.00000 4.14977 R14 2.76701 -0.01287 0.00162 -0.00944 -0.00741 2.75960 R15 2.05465 -0.00045 0.00050 0.00619 0.00669 2.06134 R16 2.06658 -0.00208 0.00035 -0.00077 -0.00041 2.06616 R17 4.15740 0.01147 0.00000 0.00000 0.00000 4.15740 R18 2.07331 -0.00670 -0.00273 -0.00930 -0.01202 2.06129 R19 2.07828 -0.00866 -0.00295 -0.01785 -0.02079 2.05749 R20 2.74805 -0.02480 -0.00434 -0.02628 -0.03063 2.71743 A1 2.13183 -0.00361 -0.00074 -0.00815 -0.00932 2.12251 A2 2.02372 0.00349 0.00054 0.00486 0.00558 2.02930 A3 2.12748 0.00012 0.00025 0.00345 0.00388 2.13136 A4 2.04644 0.00143 -0.00040 0.00787 0.00757 2.05401 A5 2.11827 0.00059 0.00649 -0.00528 0.00233 2.12060 A6 2.10942 -0.00195 -0.00713 -0.00035 -0.00893 2.10049 A7 2.07870 -0.00339 -0.00071 -0.01224 -0.01274 2.06596 A8 2.09807 0.00298 -0.00347 0.00175 -0.00391 2.09416 A9 2.10184 0.00046 0.00326 0.01303 0.01792 2.11975 A10 2.11877 -0.00065 -0.00005 0.00321 0.00268 2.12145 A11 2.03679 0.00127 -0.00062 -0.00690 -0.00741 2.02937 A12 2.12656 -0.00059 0.00069 0.00475 0.00554 2.13210 A13 2.08722 0.00360 0.00127 0.00809 0.00929 2.09651 A14 2.13580 -0.00216 0.00120 0.00223 0.00347 2.13926 A15 2.06016 -0.00144 -0.00246 -0.01033 -0.01276 2.04740 A16 2.09980 0.00269 0.00050 0.00448 0.00488 2.10468 A17 2.12776 -0.00154 0.00183 0.00418 0.00606 2.13381 A18 2.05561 -0.00114 -0.00233 -0.00864 -0.01093 2.04469 A19 2.00174 0.00863 0.00384 0.05695 0.05603 2.05777 A20 2.13376 -0.00317 -0.00358 -0.01087 -0.01478 2.11898 A21 2.09036 0.00323 0.01067 0.01775 0.02872 2.11909 A22 1.79952 -0.00288 -0.01375 -0.01028 -0.02648 1.77305 A23 1.95064 -0.00023 -0.00036 -0.00699 -0.00742 1.94323 A24 1.58373 0.00220 -0.00521 -0.00728 -0.01280 1.57093 A25 1.75726 0.00097 0.00593 0.01658 0.02420 1.78145 A26 1.84526 -0.00651 -0.02035 -0.05495 -0.07804 1.76722 A27 2.14125 0.00126 -0.00393 0.01249 0.00672 2.14797 A28 2.09706 0.00209 0.00938 0.02383 0.03232 2.12938 A29 1.21398 0.00588 -0.00900 0.06470 0.05581 1.26979 A30 1.55153 0.00583 0.00893 0.11833 0.13174 1.68328 A31 2.03973 -0.00269 -0.00687 -0.02109 -0.03423 2.00550 A32 1.70607 -0.00386 0.00922 -0.03163 -0.02459 1.68149 A33 2.46777 -0.00718 0.01555 0.03040 0.04560 2.51336 A34 1.54232 0.01140 -0.00148 0.05111 0.05008 1.59239 D1 -0.03124 0.00058 0.00236 0.02244 0.02470 -0.00654 D2 -3.02978 0.00022 0.01179 0.00488 0.01760 -3.01217 D3 3.12882 0.00039 -0.00016 0.01304 0.01267 3.14149 D4 0.13028 0.00004 0.00928 -0.00452 0.00557 0.13585 D5 0.04790 -0.00047 0.00029 -0.02546 -0.02489 0.02301 D6 -3.09982 -0.00048 -0.00234 -0.02043 -0.02270 -3.12252 D7 -3.11325 -0.00024 0.00296 -0.01550 -0.01215 -3.12540 D8 0.02222 -0.00025 0.00033 -0.01046 -0.00995 0.01227 D9 -0.03527 0.00014 -0.00396 0.00811 0.00369 -0.03158 D10 -3.07463 -0.00051 0.00834 -0.02098 -0.01244 -3.08708 D11 2.96404 0.00071 -0.01238 0.02515 0.01165 2.97569 D12 -0.07533 0.00005 -0.00009 -0.00394 -0.00447 -0.07980 D13 -2.61916 -0.00121 -0.04612 -0.03670 -0.08318 -2.70234 D14 -0.00109 -0.00158 -0.03170 -0.03871 -0.07014 -0.07122 D15 1.92988 -0.00089 -0.02868 -0.01707 -0.04553 1.88435 D16 0.67062 -0.00186 -0.03685 -0.05554 -0.09183 0.57878 D17 -2.99450 -0.00223 -0.02242 -0.05755 -0.07879 -3.07329 D18 -1.06353 -0.00154 -0.01940 -0.03591 -0.05419 -1.11772 D19 0.08865 -0.00088 0.00313 -0.03647 -0.03271 0.05594 D20 -3.10179 -0.00025 0.00369 -0.01215 -0.00804 -3.10983 D21 3.12779 -0.00007 -0.00946 -0.00799 -0.01768 3.11011 D22 -0.06265 0.00056 -0.00890 0.01632 0.00699 -0.05566 D23 0.89579 0.00182 0.03686 0.02726 0.06101 0.95680 D24 -0.42183 -0.00153 0.06054 -0.01919 0.04110 -0.38073 D25 2.60748 0.00558 0.03895 0.14512 0.18244 2.78992 D26 -2.14221 0.00138 0.04947 -0.00072 0.04623 -2.09598 D27 2.82336 -0.00196 0.07315 -0.04716 0.02632 2.84968 D28 -0.43052 0.00515 0.05157 0.11714 0.16766 -0.26286 D29 -0.07342 0.00063 -0.00054 0.03334 0.03273 -0.04068 D30 3.06398 0.00077 0.00069 0.03306 0.03375 3.09773 D31 3.11956 -0.00008 -0.00109 0.00809 0.00697 3.12652 D32 -0.02623 0.00006 0.00014 0.00781 0.00798 -0.01825 D33 0.00528 -0.00023 -0.00128 -0.00336 -0.00468 0.00060 D34 -3.13043 -0.00022 0.00125 -0.00823 -0.00682 -3.13725 D35 -3.13230 -0.00036 -0.00247 -0.00313 -0.00568 -3.13797 D36 0.01517 -0.00035 0.00006 -0.00800 -0.00782 0.00735 D37 -0.41734 -0.00196 -0.06422 -0.06694 -0.13221 -0.54955 D38 1.66987 0.00181 -0.06511 -0.03151 -0.10086 1.56901 D39 -2.53091 -0.00505 -0.07426 -0.12138 -0.19144 -2.72235 D40 -0.45770 0.00179 0.03788 0.04795 0.08801 -0.36969 D41 -2.15322 -0.00973 0.02510 -0.00381 0.02160 -2.13163 D42 1.24304 -0.00134 -0.00938 -0.03021 -0.03900 1.20403 D43 -2.56652 -0.00704 0.00713 0.00609 0.01373 -2.55279 D44 -0.91135 0.00181 -0.00125 -0.01506 -0.01638 -0.92773 D45 1.56229 -0.00389 0.01526 0.02124 0.03635 1.59863 D46 -2.87171 0.00149 -0.00040 -0.00791 -0.00812 -2.87983 D47 -0.39808 -0.00421 0.01611 0.02839 0.04461 -0.35347 Item Value Threshold Converged? Maximum Force 0.024798 0.000450 NO RMS Force 0.005322 0.000300 NO Maximum Displacement 0.323012 0.001800 NO RMS Displacement 0.064302 0.001200 NO Predicted change in Energy=-5.567699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564667 -1.505455 0.168758 2 6 0 -0.521291 -0.573977 0.565232 3 6 0 -0.775851 0.845542 0.377764 4 6 0 -2.032549 1.246844 -0.227644 5 6 0 -2.983239 0.338995 -0.555642 6 6 0 -2.739766 -1.076190 -0.351011 7 1 0 -1.349410 -2.564283 0.319372 8 1 0 -2.174742 2.316440 -0.380033 9 1 0 -3.945604 0.624209 -0.972672 10 1 0 -3.535453 -1.763733 -0.635387 11 8 0 1.874224 1.022650 -0.539502 12 6 0 0.735025 -1.015429 0.954071 13 1 0 1.367765 -0.420084 1.613678 14 1 0 0.963504 -2.081282 1.038966 15 6 0 0.203286 1.765237 0.676548 16 1 0 1.029790 1.554987 1.356621 17 1 0 0.192265 2.773694 0.266273 18 8 0 2.810943 -1.569012 -0.604327 19 16 0 1.966350 -0.416740 -0.767966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453779 0.000000 3 C 2.488594 1.454297 0.000000 4 C 2.819786 2.495584 1.451500 0.000000 5 C 2.437027 2.855007 2.449571 1.354837 0.000000 6 C 1.354727 2.452213 2.842732 2.431432 1.450484 7 H 1.090935 2.169688 3.458220 3.910319 3.444427 8 H 3.908995 3.461493 2.166724 1.089714 2.143546 9 H 3.392225 3.940395 3.452535 2.145349 1.086925 10 H 2.144144 3.455745 3.930673 3.389476 2.175492 11 O 4.326536 3.083529 2.809919 3.925608 4.905364 12 C 2.478997 1.387230 2.465378 3.764811 4.235468 13 H 3.444558 2.165978 2.779278 4.210850 4.920711 14 H 2.735047 2.168180 3.468261 4.653714 4.896662 15 C 3.752457 2.451393 1.376162 2.466831 3.702216 16 H 4.184319 2.750389 2.172973 3.461613 4.608665 17 H 4.626817 3.435905 2.160428 2.743177 4.084988 18 O 4.443834 3.669026 4.433922 5.615190 6.100444 19 S 3.811933 2.826748 3.228888 4.364706 5.011453 6 7 8 9 10 6 C 0.000000 7 H 2.144044 0.000000 8 H 3.439481 4.999180 0.000000 9 H 2.175285 4.309998 2.520083 0.000000 10 H 1.089359 2.516194 4.308659 2.446273 0.000000 11 O 5.072432 4.898527 4.253640 5.849512 6.085863 12 C 3.712291 2.673324 4.620382 5.320624 4.617718 13 H 4.600249 3.695384 4.900287 6.000971 5.559248 14 H 4.081231 2.469954 5.585884 5.955309 4.810915 15 C 4.217955 4.613371 2.659926 4.608163 5.305938 16 H 4.903942 4.868764 3.723547 5.571939 5.985269 17 H 4.878468 5.556400 2.495900 4.824648 5.941137 18 O 5.578299 4.376337 6.324880 7.113145 6.349459 19 S 4.770352 4.097379 4.976888 6.006387 5.665846 11 12 13 14 15 11 O 0.000000 12 C 2.771696 0.000000 13 H 2.640865 1.090815 0.000000 14 H 3.599356 1.093367 1.803690 0.000000 15 C 2.195962 2.844621 2.647613 3.937637 0.000000 16 H 2.142834 2.618391 2.020201 3.650719 1.090785 17 H 2.558206 3.889102 3.660263 4.976209 1.088776 18 O 2.756511 2.654147 2.884847 2.525048 4.422413 19 S 1.460316 2.200000 2.455716 2.653564 3.155319 16 17 18 19 16 H 0.000000 17 H 1.837268 0.000000 18 O 4.095998 5.145339 0.000000 19 S 3.046099 3.794193 1.438001 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 -1.448886 -1.550031 0.258859 2 6 0 -0.540089 -0.489340 0.661968 3 6 0 -0.942970 0.882679 0.396960 4 6 0 -2.202791 1.111798 -0.286567 5 6 0 -3.025958 0.088000 -0.617953 6 6 0 -2.635482 -1.280301 -0.336557 7 1 0 -1.123770 -2.570071 0.468518 8 1 0 -2.456537 2.150867 -0.494952 9 1 0 -3.990707 0.243404 -1.093888 10 1 0 -3.332077 -2.065828 -0.627088 11 8 0 1.715352 1.326618 -0.397951 12 6 0 0.735463 -0.767100 1.131250 13 1 0 1.260747 -0.076694 1.792531 14 1 0 1.078002 -1.795243 1.276303 15 6 0 -0.091356 1.920331 0.700029 16 1 0 0.716072 1.834307 1.428364 17 1 0 -0.194270 2.903410 0.243523 18 8 0 2.940924 -1.140408 -0.297412 19 16 0 1.981546 -0.100628 -0.554897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9017322 0.7170162 0.5923446 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2936669126 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= 0.999892 0.011166 -0.000421 -0.009498 Ang= 1.68 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) = 0.585407180557E-02 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000750429 -0.003413071 -0.000788673 2 6 0.009930804 -0.003090509 0.004067426 3 6 0.011141534 0.007004916 0.004782536 4 6 -0.002893753 0.001614607 -0.002477923 5 6 0.000535244 -0.001310647 0.000533784 6 6 -0.000140832 0.002209877 -0.000158729 7 1 -0.001662798 -0.000160795 -0.000242738 8 1 -0.001792301 0.000382940 -0.000755096 9 1 0.000198831 0.001249499 -0.000438095 10 1 0.000451153 -0.001043264 0.000348764 11 8 0.001784507 -0.015670671 -0.002393892 12 6 -0.017206110 -0.002706333 0.007477503 13 1 -0.000411891 -0.000693511 -0.000058533 14 1 -0.001635146 0.002605224 -0.000194310 15 6 -0.000293971 -0.003680042 -0.005472600 16 1 -0.002506224 0.002474925 -0.001187757 17 1 -0.001000134 -0.001919721 0.004685522 18 8 -0.000444012 0.018179924 -0.003740450 19 16 0.005194670 -0.002033347 -0.003986740 ------------------------------------------------------------------- Cartesian Forces: Max 0.018179924 RMS 0.005074223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015254035 RMS 0.003533959 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -6.54D-03 DEPred=-5.57D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-01 DXNew= 4.3961D+00 1.4463D+00 Trust test= 1.18D+00 RLast= 4.82D-01 DXMaxT set to 2.61D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00544 0.01185 0.01573 0.01666 0.02010 Eigenvalues --- 0.02071 0.02082 0.02110 0.02124 0.02126 Eigenvalues --- 0.02154 0.03871 0.04415 0.05308 0.06078 Eigenvalues --- 0.06501 0.08229 0.09432 0.10085 0.10569 Eigenvalues --- 0.12020 0.15164 0.15815 0.15996 0.16000 Eigenvalues --- 0.16209 0.17998 0.21996 0.22529 0.22838 Eigenvalues --- 0.23921 0.31459 0.31948 0.32086 0.32402 Eigenvalues --- 0.32574 0.33358 0.34807 0.34909 0.34920 Eigenvalues --- 0.34972 0.41234 0.41928 0.44299 0.44667 Eigenvalues --- 0.45892 0.50124 0.62370 0.852831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.23693256D-03 EMin= 5.43880627D-03 Quartic linear search produced a step of 0.64984. Iteration 1 RMS(Cart)= 0.05600368 RMS(Int)= 0.00494417 Iteration 2 RMS(Cart)= 0.00615084 RMS(Int)= 0.00203884 Iteration 3 RMS(Cart)= 0.00004837 RMS(Int)= 0.00203853 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00203853 Iteration 1 RMS(Cart)= 0.00005560 RMS(Int)= 0.00001552 Iteration 2 RMS(Cart)= 0.00000764 RMS(Int)= 0.00001645 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00001673 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74724 0.00227 -0.00232 0.00070 -0.00157 2.74568 R2 2.56006 0.00023 0.00242 -0.00065 0.00180 2.56187 R3 2.06157 -0.00021 -0.00208 -0.00173 -0.00381 2.05776 R4 2.74822 0.00394 0.03282 -0.01124 0.02120 2.76943 R5 2.62148 -0.01113 -0.01247 0.00247 -0.00912 2.61236 R6 2.74294 0.00508 -0.00610 0.00938 0.00323 2.74617 R7 2.60057 -0.00735 -0.02009 0.01274 -0.00862 2.59194 R8 2.56027 -0.00056 -0.00057 0.00173 0.00110 2.56138 R9 2.05926 0.00072 0.00057 0.00251 0.00309 2.06235 R10 2.74102 0.00014 -0.00061 -0.01145 -0.01207 2.72895 R11 2.05399 0.00032 -0.00058 0.00195 0.00137 2.05536 R12 2.05859 0.00024 -0.00211 0.00172 -0.00039 2.05820 R13 4.14977 -0.00084 0.00000 0.00000 0.00000 4.14977 R14 2.75960 -0.01469 -0.00481 -0.03279 -0.03709 2.72251 R15 2.06134 -0.00065 0.00435 0.00022 0.00457 2.06591 R16 2.06616 -0.00290 -0.00027 -0.01263 -0.01290 2.05326 R17 4.15740 0.01304 0.00000 0.00000 0.00000 4.15740 R18 2.06129 -0.00312 -0.00781 -0.00353 -0.01135 2.04994 R19 2.05749 -0.00353 -0.01351 -0.00502 -0.01853 2.03896 R20 2.71743 -0.01525 -0.01990 -0.01680 -0.03670 2.68073 A1 2.12251 -0.00113 -0.00606 0.00650 0.00040 2.12291 A2 2.02930 0.00224 0.00363 0.00893 0.01255 2.04185 A3 2.13136 -0.00111 0.00252 -0.01550 -0.01298 2.11838 A4 2.05401 0.00077 0.00492 -0.00478 -0.00029 2.05372 A5 2.12060 0.00121 0.00151 -0.00455 -0.00326 2.11734 A6 2.10049 -0.00194 -0.00581 0.01022 0.00480 2.10529 A7 2.06596 -0.00160 -0.00828 -0.00075 -0.00869 2.05727 A8 2.09416 0.00236 -0.00254 0.02247 0.01841 2.11257 A9 2.11975 -0.00077 0.01164 -0.02339 -0.01080 2.10895 A10 2.12145 -0.00048 0.00174 0.00267 0.00411 2.12556 A11 2.02937 0.00214 -0.00482 0.01801 0.01324 2.04261 A12 2.13210 -0.00166 0.00360 -0.02084 -0.01720 2.11490 A13 2.09651 0.00112 0.00604 -0.00390 0.00196 2.09847 A14 2.13926 -0.00183 0.00225 -0.01012 -0.00778 2.13149 A15 2.04740 0.00071 -0.00829 0.01402 0.00582 2.05323 A16 2.10468 0.00134 0.00317 -0.00006 0.00302 2.10770 A17 2.13381 -0.00187 0.00393 -0.01158 -0.00760 2.12621 A18 2.04469 0.00053 -0.00710 0.01165 0.00459 2.04928 A19 2.05777 0.00470 0.03641 0.02563 0.05408 2.11185 A20 2.11898 -0.00183 -0.00960 -0.00250 -0.01077 2.10821 A21 2.11909 0.00168 0.01866 -0.00456 0.01371 2.13280 A22 1.77305 -0.00194 -0.01721 -0.00567 -0.02769 1.74536 A23 1.94323 0.00008 -0.00482 0.00085 -0.00426 1.93896 A24 1.57093 0.00118 -0.00832 0.01653 0.00777 1.57871 A25 1.78145 0.00091 0.01572 0.00401 0.02351 1.80496 A26 1.76722 -0.00352 -0.05071 -0.03881 -0.09164 1.67558 A27 2.14797 0.00112 0.00437 0.01313 0.01686 2.16483 A28 2.12938 0.00021 0.02101 -0.00687 0.01463 2.14401 A29 1.26979 0.00316 0.03627 0.01090 0.04740 1.31719 A30 1.68328 0.00212 0.08561 0.00020 0.09070 1.77398 A31 2.00550 -0.00138 -0.02224 -0.00535 -0.03352 1.97198 A32 1.68149 -0.00191 -0.01598 0.02702 0.00669 1.68818 A33 2.51336 -0.00699 0.02963 -0.05274 -0.02784 2.48552 A34 1.59239 0.00852 0.03254 0.05325 0.09073 1.68313 D1 -0.00654 -0.00009 0.01605 0.00104 0.01676 0.01023 D2 -3.01217 -0.00029 0.01144 -0.00720 0.00541 -3.00676 D3 3.14149 0.00021 0.00823 0.01211 0.01995 -3.12175 D4 0.13585 0.00001 0.00362 0.00386 0.00860 0.14445 D5 0.02301 -0.00001 -0.01618 0.00398 -0.01184 0.01117 D6 -3.12252 0.00008 -0.01475 0.00533 -0.00931 -3.13183 D7 -3.12540 -0.00031 -0.00790 -0.00765 -0.01507 -3.14046 D8 0.01227 -0.00022 -0.00647 -0.00630 -0.01254 -0.00027 D9 -0.03158 0.00028 0.00239 -0.00643 -0.00427 -0.03585 D10 -3.08708 0.00048 -0.00809 0.01643 0.00940 -3.07768 D11 2.97569 0.00073 0.00757 0.00052 0.00634 2.98204 D12 -0.07980 0.00092 -0.00291 0.02339 0.02001 -0.05979 D13 -2.70234 -0.00015 -0.05405 0.02327 -0.03131 -2.73365 D14 -0.07122 -0.00030 -0.04558 0.00898 -0.03562 -0.10685 D15 1.88435 0.00019 -0.02959 0.00769 -0.02031 1.86404 D16 0.57878 -0.00057 -0.05968 0.01600 -0.04258 0.53620 D17 -3.07329 -0.00072 -0.05120 0.00171 -0.04689 -3.12018 D18 -1.11772 -0.00023 -0.03521 0.00042 -0.03158 -1.14929 D19 0.05594 -0.00034 -0.02126 0.00748 -0.01319 0.04275 D20 -3.10983 -0.00011 -0.00522 -0.00021 -0.00493 -3.11476 D21 3.11011 -0.00037 -0.01149 -0.01335 -0.02532 3.08479 D22 -0.05566 -0.00015 0.00454 -0.02104 -0.01706 -0.07272 D23 0.95680 0.00176 0.03965 0.00520 0.03986 0.99666 D24 -0.38073 0.00013 0.02671 0.01566 0.04216 -0.33857 D25 2.78992 0.00200 0.11856 -0.02431 0.09209 2.88201 D26 -2.09598 0.00200 0.03004 0.02755 0.05377 -2.04221 D27 2.84968 0.00036 0.01710 0.03802 0.05607 2.90574 D28 -0.26286 0.00223 0.10895 -0.00195 0.10600 -0.15686 D29 -0.04068 0.00014 0.02127 -0.00255 0.01852 -0.02217 D30 3.09773 0.00031 0.02193 -0.00156 0.02031 3.11804 D31 3.12652 -0.00015 0.00453 0.00504 0.00948 3.13600 D32 -0.01825 0.00002 0.00519 0.00603 0.01127 -0.00698 D33 0.00060 0.00000 -0.00304 -0.00319 -0.00622 -0.00562 D34 -3.13725 -0.00007 -0.00443 -0.00442 -0.00861 3.13732 D35 -3.13797 -0.00015 -0.00369 -0.00409 -0.00791 3.13730 D36 0.00735 -0.00023 -0.00508 -0.00532 -0.01030 -0.00295 D37 -0.54955 -0.00134 -0.08591 -0.08656 -0.17313 -0.72268 D38 1.56901 0.00083 -0.06554 -0.06292 -0.13357 1.43544 D39 -2.72235 -0.00127 -0.12440 -0.06875 -0.18796 -2.91031 D40 -0.36969 0.00250 0.05719 0.09596 0.15684 -0.21285 D41 -2.13163 -0.00698 0.01404 -0.01532 0.00296 -2.12867 D42 1.20403 -0.00035 -0.02534 -0.08467 -0.10881 1.09523 D43 -2.55279 -0.00599 0.00892 -0.12157 -0.10948 -2.66227 D44 -0.92773 0.00149 -0.01065 -0.08537 -0.09613 -1.02386 D45 1.59863 -0.00415 0.02362 -0.12227 -0.09680 1.50183 D46 -2.87983 0.00106 -0.00528 -0.09040 -0.09588 -2.97571 D47 -0.35347 -0.00458 0.02899 -0.12730 -0.09655 -0.45002 Item Value Threshold Converged? Maximum Force 0.015254 0.000450 NO RMS Force 0.003291 0.000300 NO Maximum Displacement 0.275515 0.001800 NO RMS Displacement 0.056949 0.001200 NO Predicted change in Energy=-3.526946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562334 -1.505314 0.174440 2 6 0 -0.514442 -0.584019 0.579657 3 6 0 -0.760612 0.849195 0.397888 4 6 0 -2.014984 1.250548 -0.216352 5 6 0 -2.959117 0.344420 -0.569494 6 6 0 -2.725840 -1.065980 -0.365106 7 1 0 -1.375521 -2.566456 0.331997 8 1 0 -2.172990 2.319601 -0.368664 9 1 0 -3.908663 0.640215 -1.009774 10 1 0 -3.517001 -1.753273 -0.661661 11 8 0 1.728428 0.947138 -0.664502 12 6 0 0.727392 -1.039902 0.980972 13 1 0 1.366376 -0.429635 1.624736 14 1 0 0.943688 -2.097476 1.104747 15 6 0 0.208704 1.775562 0.686942 16 1 0 1.063650 1.580686 1.325566 17 1 0 0.156549 2.800490 0.353805 18 8 0 2.910052 -1.487869 -0.627558 19 16 0 1.927242 -0.475519 -0.774543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452950 0.000000 3 C 2.497279 1.465517 0.000000 4 C 2.819998 2.500178 1.453211 0.000000 5 C 2.434329 2.856393 2.454394 1.355421 0.000000 6 C 1.355682 2.452580 2.848188 2.427704 1.444098 7 H 1.088919 2.175512 3.471185 3.908852 3.434190 8 H 3.911246 3.475788 2.178189 1.091347 2.135339 9 H 3.392775 3.942813 3.454766 2.141972 1.087648 10 H 2.140391 3.453026 3.936135 3.387816 2.172566 11 O 4.188969 2.987112 2.708059 3.782331 4.727090 12 C 2.471830 1.382402 2.474436 3.768338 4.232097 13 H 3.440608 2.157197 2.768509 4.200740 4.911588 14 H 2.737932 2.166198 3.476659 4.659217 4.898758 15 C 3.763427 2.470237 1.371598 2.456901 3.696199 16 H 4.212396 2.780773 2.173384 3.458972 4.615437 17 H 4.639686 3.457765 2.156544 2.728178 4.073345 18 O 4.543758 3.741854 4.470702 5.650132 6.148805 19 S 3.760078 2.794182 3.217766 4.339589 4.958917 6 7 8 9 10 6 C 0.000000 7 H 2.135590 0.000000 8 H 3.430425 5.000044 0.000000 9 H 2.173883 4.301151 2.498783 0.000000 10 H 1.089152 2.496910 4.298897 2.450177 0.000000 11 O 4.897222 4.793000 4.146353 5.655989 5.899724 12 C 3.706403 2.678391 4.638965 5.317788 4.606736 13 H 4.594632 3.708797 4.905003 5.992600 5.552207 14 H 4.085326 2.489140 5.603142 5.959149 4.810033 15 C 4.218141 4.635609 2.661344 4.595711 5.305872 16 H 4.921732 4.912792 3.727231 5.573347 6.003891 17 H 4.875919 5.581382 2.485955 4.801259 5.938257 18 O 5.657751 4.522193 6.356192 7.153300 6.432621 19 S 4.708233 4.062597 4.978890 5.946258 5.593316 11 12 13 14 15 11 O 0.000000 12 C 2.767306 0.000000 13 H 2.695773 1.093233 0.000000 14 H 3.607732 1.086538 1.797427 0.000000 15 C 2.195962 2.877904 2.661307 3.964238 0.000000 16 H 2.191730 2.664450 2.054881 3.686736 1.084781 17 H 2.634894 3.932914 3.675956 5.017327 1.078971 18 O 2.706817 2.748099 2.928416 2.690555 4.435670 19 S 1.440691 2.200000 2.464389 2.670178 3.186955 16 17 18 19 16 H 0.000000 17 H 1.804182 0.000000 18 O 4.079206 5.189882 0.000000 19 S 3.063369 3.891114 1.418580 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 -1.418544 -1.563484 0.259024 2 6 0 -0.524173 -0.499138 0.681317 3 6 0 -0.941917 0.882192 0.426053 4 6 0 -2.198865 1.093892 -0.271865 5 6 0 -2.995578 0.059997 -0.637208 6 6 0 -2.594883 -1.299633 -0.361044 7 1 0 -1.106110 -2.584814 0.471188 8 1 0 -2.484117 2.127022 -0.477566 9 1 0 -3.947505 0.213161 -1.140551 10 1 0 -3.271761 -2.094679 -0.670864 11 8 0 1.572365 1.268786 -0.502663 12 6 0 0.740043 -0.773919 1.168438 13 1 0 1.255601 -0.063065 1.819626 14 1 0 1.083208 -1.789022 1.348353 15 6 0 -0.119081 1.937211 0.727974 16 1 0 0.714408 1.878525 1.419785 17 1 0 -0.283122 2.934217 0.349495 18 8 0 3.053902 -0.987385 -0.298715 19 16 0 1.959203 -0.118454 -0.541537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9123622 0.7192184 0.6005510 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7913652696 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= 0.999963 0.001981 -0.000441 -0.008396 Ang= 0.99 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) = 0.155342336996E-02 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001336966 -0.002186800 -0.001227462 2 6 0.005423111 0.003520635 0.003495537 3 6 0.008020204 0.000198035 0.003542648 4 6 -0.004190049 0.001529524 -0.002408720 5 6 0.000241308 0.002912424 -0.000049982 6 6 0.000788210 -0.002076323 0.000565435 7 1 -0.000124915 -0.000723941 0.000029227 8 1 -0.000084358 -0.000072920 -0.000086336 9 1 0.000033091 0.000802476 -0.000180239 10 1 -0.000096848 -0.000999349 0.000189520 11 8 0.002505499 0.000397233 -0.000028574 12 6 -0.012822543 0.000649853 0.009938185 13 1 -0.000098166 -0.001255006 -0.000713958 14 1 -0.001044930 0.000012279 -0.001312155 15 6 -0.000806511 -0.006364649 -0.001616819 16 1 -0.000564925 -0.000284519 -0.000158427 17 1 -0.001194861 0.001401842 -0.000138495 18 8 0.005813271 0.003998004 -0.000526758 19 16 -0.000459624 -0.001458794 -0.009312627 ------------------------------------------------------------------- Cartesian Forces: Max 0.012822543 RMS 0.003357292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012431111 RMS 0.002029112 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -4.30D-03 DEPred=-3.53D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.00D-01 DXNew= 4.3961D+00 1.4992D+00 Trust test= 1.22D+00 RLast= 5.00D-01 DXMaxT set to 2.61D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00469 0.01231 0.01590 0.01673 0.02041 Eigenvalues --- 0.02073 0.02089 0.02111 0.02125 0.02125 Eigenvalues --- 0.02161 0.03583 0.04345 0.04856 0.05435 Eigenvalues --- 0.06011 0.07748 0.09373 0.10043 0.10561 Eigenvalues --- 0.12173 0.15318 0.15974 0.16000 0.16045 Eigenvalues --- 0.16447 0.19381 0.22000 0.22390 0.22698 Eigenvalues --- 0.23926 0.31035 0.31986 0.32296 0.32450 Eigenvalues --- 0.32780 0.33356 0.34813 0.34910 0.34931 Eigenvalues --- 0.34969 0.41215 0.41927 0.43111 0.44522 Eigenvalues --- 0.45844 0.48931 0.61203 0.871731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.91231182D-03 EMin= 4.69216791D-03 Quartic linear search produced a step of 0.40749. Iteration 1 RMS(Cart)= 0.04777572 RMS(Int)= 0.00377858 Iteration 2 RMS(Cart)= 0.00399667 RMS(Int)= 0.00146227 Iteration 3 RMS(Cart)= 0.00002556 RMS(Int)= 0.00146215 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00146215 Iteration 1 RMS(Cart)= 0.00007046 RMS(Int)= 0.00002003 Iteration 2 RMS(Cart)= 0.00000966 RMS(Int)= 0.00002122 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00002157 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00002162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74568 0.00274 -0.00064 0.00286 0.00235 2.74802 R2 2.56187 -0.00002 0.00074 0.00343 0.00419 2.56606 R3 2.05776 0.00069 -0.00155 0.00202 0.00047 2.05823 R4 2.76943 -0.00230 0.00864 -0.01439 -0.00553 2.76389 R5 2.61236 -0.00623 -0.00372 0.00520 0.00254 2.61490 R6 2.74617 0.00432 0.00132 0.00480 0.00608 2.75226 R7 2.59194 -0.00493 -0.00351 -0.00061 -0.00510 2.58685 R8 2.56138 -0.00073 0.00045 0.00251 0.00283 2.56420 R9 2.06235 -0.00005 0.00126 -0.00051 0.00075 2.06309 R10 2.72895 0.00370 -0.00492 0.00320 -0.00182 2.72713 R11 2.05536 0.00026 0.00056 0.00101 0.00157 2.05693 R12 2.05820 0.00065 -0.00016 0.00225 0.00209 2.06029 R13 4.14977 -0.00045 0.00000 0.00000 0.00000 4.14977 R14 2.72251 -0.00132 -0.01511 0.02831 0.01323 2.73575 R15 2.06591 -0.00118 0.00186 -0.00183 0.00003 2.06594 R16 2.05326 -0.00037 -0.00526 0.00057 -0.00469 2.04857 R17 4.15740 0.01243 0.00000 0.00000 0.00000 4.15740 R18 2.04994 -0.00049 -0.00462 0.00218 -0.00245 2.04749 R19 2.03896 0.00143 -0.00755 0.00943 0.00188 2.04084 R20 2.68073 0.00112 -0.01495 0.00537 -0.00958 2.67114 A1 2.12291 -0.00062 0.00016 0.00101 0.00144 2.12435 A2 2.04185 0.00058 0.00511 0.00135 0.00632 2.04818 A3 2.11838 0.00005 -0.00529 -0.00239 -0.00782 2.11057 A4 2.05372 0.00101 -0.00012 0.00036 -0.00034 2.05338 A5 2.11734 0.00020 -0.00133 -0.00705 -0.00924 2.10810 A6 2.10529 -0.00119 0.00196 0.00686 0.01014 2.11543 A7 2.05727 -0.00001 -0.00354 0.00335 0.00015 2.05742 A8 2.11257 0.00073 0.00750 0.00781 0.01474 2.12732 A9 2.10895 -0.00070 -0.00440 -0.01041 -0.01468 2.09427 A10 2.12556 -0.00040 0.00168 -0.00068 0.00094 2.12649 A11 2.04261 0.00033 0.00539 0.00198 0.00739 2.05000 A12 2.11490 0.00007 -0.00701 -0.00127 -0.00826 2.10665 A13 2.09847 0.00004 0.00080 -0.00201 -0.00134 2.09713 A14 2.13149 -0.00081 -0.00317 -0.00535 -0.00846 2.12303 A15 2.05323 0.00077 0.00237 0.00737 0.00980 2.06303 A16 2.10770 0.00000 0.00123 -0.00178 -0.00052 2.10718 A17 2.12621 -0.00080 -0.00310 -0.00549 -0.00860 2.11761 A18 2.04928 0.00080 0.00187 0.00727 0.00912 2.05840 A19 2.11185 -0.00029 0.02204 0.00230 0.01880 2.13064 A20 2.10821 -0.00061 -0.00439 0.00559 0.00257 2.11078 A21 2.13280 0.00032 0.00559 -0.01338 -0.00847 2.12433 A22 1.74536 0.00055 -0.01128 0.02092 0.00638 1.75174 A23 1.93896 0.00033 -0.00174 0.00111 -0.00089 1.93807 A24 1.57871 -0.00035 0.00317 0.00593 0.00878 1.58749 A25 1.80496 -0.00040 0.00958 -0.01263 -0.00024 1.80473 A26 1.67558 0.00173 -0.03734 0.00139 -0.03697 1.63860 A27 2.16483 0.00018 0.00687 0.00105 0.00767 2.17250 A28 2.14401 -0.00088 0.00596 -0.01119 -0.00425 2.13976 A29 1.31719 0.00050 0.01932 0.01339 0.03283 1.35002 A30 1.77398 -0.00126 0.03696 -0.00627 0.03232 1.80630 A31 1.97198 0.00063 -0.01366 0.00972 -0.00524 1.96674 A32 1.68818 -0.00219 0.00273 0.00350 0.00332 1.69150 A33 2.48552 -0.00514 -0.01134 -0.06921 -0.08433 2.40119 A34 1.68313 0.00590 0.03697 0.04509 0.08872 1.77185 D1 0.01023 -0.00035 0.00683 -0.00764 -0.00116 0.00907 D2 -3.00676 -0.00042 0.00221 -0.00971 -0.00705 -3.01381 D3 -3.12175 -0.00008 0.00813 -0.00385 0.00401 -3.11774 D4 0.14445 -0.00015 0.00350 -0.00591 -0.00188 0.14257 D5 0.01117 0.00008 -0.00482 0.00327 -0.00135 0.00982 D6 -3.13183 0.00020 -0.00379 0.00467 0.00096 -3.13087 D7 -3.14046 -0.00020 -0.00614 -0.00067 -0.00662 3.13610 D8 -0.00027 -0.00008 -0.00511 0.00073 -0.00432 -0.00459 D9 -0.03585 0.00047 -0.00174 0.00926 0.00770 -0.02815 D10 -3.07768 0.00040 0.00383 0.00141 0.00608 -3.07160 D11 2.98204 0.00065 0.00258 0.01028 0.01216 2.99420 D12 -0.05979 0.00058 0.00815 0.00243 0.01054 -0.04925 D13 -2.73365 0.00008 -0.01276 0.03652 0.02353 -2.71012 D14 -0.10685 0.00025 -0.01452 0.02138 0.00781 -0.09904 D15 1.86404 0.00031 -0.00828 0.01511 0.00843 1.87247 D16 0.53620 -0.00015 -0.01735 0.03489 0.01824 0.55444 D17 -3.12018 0.00001 -0.01911 0.01975 0.00252 -3.11766 D18 -1.14929 0.00007 -0.01287 0.01348 0.00314 -1.14616 D19 0.04275 -0.00034 -0.00538 -0.00713 -0.01241 0.03034 D20 -3.11476 -0.00014 -0.00201 -0.00486 -0.00667 -3.12143 D21 3.08479 -0.00018 -0.01032 0.00179 -0.00907 3.07572 D22 -0.07272 0.00002 -0.00695 0.00406 -0.00333 -0.07605 D23 0.99666 0.00194 0.01624 -0.00242 0.01165 1.00831 D24 -0.33857 0.00018 0.01718 -0.01946 -0.00249 -0.34106 D25 2.88201 0.00134 0.03753 -0.01274 0.02392 2.90593 D26 -2.04221 0.00182 0.02191 -0.01132 0.00911 -2.03311 D27 2.90574 0.00007 0.02285 -0.02836 -0.00504 2.90071 D28 -0.15686 0.00123 0.04319 -0.02164 0.02137 -0.13549 D29 -0.02217 0.00006 0.00755 0.00284 0.01018 -0.01199 D30 3.11804 0.00016 0.00828 0.00338 0.01161 3.12964 D31 3.13600 -0.00015 0.00386 0.00044 0.00411 3.14011 D32 -0.00698 -0.00005 0.00459 0.00099 0.00553 -0.00144 D33 -0.00562 0.00010 -0.00254 -0.00063 -0.00310 -0.00871 D34 3.13732 -0.00002 -0.00351 -0.00196 -0.00531 3.13201 D35 3.13730 0.00000 -0.00322 -0.00114 -0.00446 3.13284 D36 -0.00295 -0.00011 -0.00420 -0.00247 -0.00667 -0.00962 D37 -0.72268 -0.00017 -0.07055 -0.03692 -0.10685 -0.82954 D38 1.43544 -0.00043 -0.05443 -0.03679 -0.09226 1.34318 D39 -2.91031 0.00054 -0.07659 -0.02382 -0.09852 -3.00882 D40 -0.21285 0.00122 0.06391 0.05216 0.11733 -0.09552 D41 -2.12867 -0.00290 0.00120 0.00956 0.01681 -2.11186 D42 1.09523 0.00012 -0.04434 -0.05185 -0.09536 0.99986 D43 -2.66227 -0.00402 -0.04461 -0.10824 -0.14978 -2.81205 D44 -1.02386 0.00076 -0.03917 -0.06126 -0.10071 -1.12456 D45 1.50183 -0.00338 -0.03945 -0.11766 -0.15512 1.34670 D46 -2.97571 0.00055 -0.03907 -0.06264 -0.10206 -3.07777 D47 -0.45002 -0.00359 -0.03934 -0.11903 -0.15648 -0.60650 Item Value Threshold Converged? Maximum Force 0.006081 0.000450 NO RMS Force 0.001575 0.000300 NO Maximum Displacement 0.292936 0.001800 NO RMS Displacement 0.047520 0.001200 NO Predicted change in Energy=-1.460934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573395 -1.503222 0.175530 2 6 0 -0.516482 -0.589318 0.578502 3 6 0 -0.751654 0.842763 0.396831 4 6 0 -2.011148 1.254892 -0.207333 5 6 0 -2.962426 0.355215 -0.563531 6 6 0 -2.737590 -1.055919 -0.361558 7 1 0 -1.402399 -2.567139 0.334049 8 1 0 -2.171301 2.324349 -0.357388 9 1 0 -3.907144 0.667614 -1.004782 10 1 0 -3.529845 -1.746153 -0.652374 11 8 0 1.663600 0.902181 -0.728566 12 6 0 0.717528 -1.067626 0.982472 13 1 0 1.359352 -0.479354 1.643674 14 1 0 0.907307 -2.128608 1.098599 15 6 0 0.213183 1.774441 0.670613 16 1 0 1.075296 1.597091 1.302477 17 1 0 0.137985 2.802177 0.347453 18 8 0 3.065067 -1.363322 -0.592864 19 16 0 1.944645 -0.517651 -0.758708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454191 0.000000 3 C 2.495572 1.462589 0.000000 4 C 2.818759 2.500535 1.456431 0.000000 5 C 2.435037 2.859900 2.459170 1.356918 0.000000 6 C 1.357900 2.456573 2.850279 2.427211 1.443137 7 H 1.089168 2.180913 3.472008 3.907889 3.432126 8 H 3.910472 3.479047 2.186170 1.091743 2.132103 9 H 3.398830 3.947563 3.457212 2.139071 1.088479 10 H 2.138255 3.454516 3.939754 3.392754 2.178441 11 O 4.132976 2.947160 2.665239 3.728252 4.661172 12 C 2.467636 1.383745 2.480132 3.775632 4.237531 13 H 3.435805 2.159962 2.785490 4.218306 4.924026 14 H 2.719751 2.160345 3.474719 4.655202 4.889467 15 C 3.765640 2.475531 1.368902 2.447115 3.690774 16 H 4.230545 2.799693 2.174155 3.452935 4.618164 17 H 4.636252 3.461783 2.152486 2.705670 4.053401 18 O 4.703757 3.846904 4.518148 5.724652 6.267767 19 S 3.771042 2.801859 3.233578 4.369694 4.987919 6 7 8 9 10 6 C 0.000000 7 H 2.133164 0.000000 8 H 3.427377 4.999595 0.000000 9 H 2.179945 4.304630 2.485366 0.000000 10 H 1.090259 2.484567 4.301354 2.468363 0.000000 11 O 4.831079 4.750335 4.106921 5.582518 5.830210 12 C 3.707343 2.676393 4.652531 5.324268 4.601445 13 H 4.597642 3.701517 4.932596 6.005484 5.548050 14 H 4.070380 2.472162 5.605938 5.951639 4.785446 15 C 4.217034 4.644642 2.654232 4.583570 5.306142 16 H 4.934123 4.941420 3.718124 5.568849 6.017146 17 H 4.863798 5.585921 2.461284 4.769483 5.927895 18 O 5.815395 4.718749 6.408892 7.273658 6.606282 19 S 4.729776 4.073969 5.017871 5.975688 5.611645 11 12 13 14 15 11 O 0.000000 12 C 2.775400 0.000000 13 H 2.762016 1.093248 0.000000 14 H 3.618866 1.084059 1.794851 0.000000 15 C 2.195962 2.903268 2.709269 3.987326 0.000000 16 H 2.225789 2.707604 2.123376 3.735052 1.083486 17 H 2.663701 3.964151 3.733680 5.046653 1.079966 18 O 2.667401 2.842545 2.948384 2.846513 4.424383 19 S 1.447694 2.200000 2.472949 2.668491 3.208521 16 17 18 19 16 H 0.000000 17 H 1.800793 0.000000 18 O 4.039251 5.177198 0.000000 19 S 3.078374 3.938130 1.413509 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 -1.438262 -1.567276 0.230952 2 6 0 -0.533996 -0.516589 0.670306 3 6 0 -0.941268 0.869283 0.440845 4 6 0 -2.205683 1.103268 -0.243039 5 6 0 -3.009981 0.081259 -0.630117 6 6 0 -2.616844 -1.284856 -0.381483 7 1 0 -1.140759 -2.596952 0.424722 8 1 0 -2.493667 2.139993 -0.427887 9 1 0 -3.959515 0.260208 -1.131266 10 1 0 -3.294669 -2.077387 -0.699466 11 8 0 1.508092 1.224421 -0.548100 12 6 0 0.725544 -0.822878 1.154554 13 1 0 1.245829 -0.144810 1.836256 14 1 0 1.043757 -1.847908 1.306997 15 6 0 -0.122832 1.923395 0.745643 16 1 0 0.716241 1.870753 1.429111 17 1 0 -0.311131 2.926930 0.393809 18 8 0 3.180306 -0.836190 -0.278634 19 16 0 1.971666 -0.146894 -0.527773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9553308 0.7049091 0.5941427 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3446390380 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= 0.999980 -0.005820 0.000686 -0.002445 Ang= -0.73 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) = -0.294870089363E-03 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002999260 -0.000827786 -0.001882392 2 6 0.004716296 0.001487389 0.003180509 3 6 0.002720992 0.000217084 0.002239926 4 6 -0.004462738 -0.000578108 -0.002820427 5 6 0.001257312 0.003937817 0.000283883 6 6 0.002303920 -0.003084024 0.001279173 7 1 0.000485675 -0.000265360 0.000061006 8 1 0.000762117 -0.000261758 0.000281231 9 1 0.000118058 -0.000208277 0.000162873 10 1 -0.000091385 0.000079752 0.000066301 11 8 0.002250178 -0.000823229 0.001186418 12 6 -0.010213866 0.001959826 0.008366303 13 1 -0.000249418 -0.000865210 -0.001498925 14 1 -0.000531859 -0.000996088 -0.000886796 15 6 0.001785895 -0.004956201 -0.000305027 16 1 0.000053424 -0.001114511 -0.000819162 17 1 -0.000591774 0.001053697 -0.000847432 18 8 0.008970645 -0.001629875 0.002247612 19 16 -0.006284213 0.006874863 -0.010295075 ------------------------------------------------------------------- Cartesian Forces: Max 0.010295075 RMS 0.003315370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009414948 RMS 0.001793433 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.85D-03 DEPred=-1.46D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 4.3961D+00 1.2317D+00 Trust test= 1.27D+00 RLast= 4.11D-01 DXMaxT set to 2.61D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00392 0.01224 0.01593 0.01668 0.01866 Eigenvalues --- 0.02075 0.02079 0.02105 0.02124 0.02125 Eigenvalues --- 0.02159 0.03719 0.04381 0.04486 0.05714 Eigenvalues --- 0.05947 0.07537 0.09223 0.09977 0.10791 Eigenvalues --- 0.12088 0.15307 0.15996 0.16001 0.16009 Eigenvalues --- 0.16913 0.19206 0.22002 0.22243 0.22687 Eigenvalues --- 0.23989 0.29934 0.32011 0.32276 0.32594 Eigenvalues --- 0.32882 0.33549 0.34818 0.34909 0.34933 Eigenvalues --- 0.35008 0.38778 0.41339 0.42340 0.44642 Eigenvalues --- 0.45847 0.48989 0.60446 0.898891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.19108152D-03 EMin= 3.92038849D-03 Quartic linear search produced a step of 0.49138. Iteration 1 RMS(Cart)= 0.04020227 RMS(Int)= 0.00248278 Iteration 2 RMS(Cart)= 0.00259594 RMS(Int)= 0.00061208 Iteration 3 RMS(Cart)= 0.00000645 RMS(Int)= 0.00061206 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061206 Iteration 1 RMS(Cart)= 0.00003397 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000998 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74802 0.00155 0.00115 0.00543 0.00661 2.75464 R2 2.56606 -0.00203 0.00206 -0.00716 -0.00508 2.56098 R3 2.05823 0.00034 0.00023 0.00106 0.00129 2.05952 R4 2.76389 -0.00229 -0.00272 -0.00965 -0.01220 2.75169 R5 2.61490 -0.00573 0.00125 -0.00977 -0.00813 2.60677 R6 2.75226 0.00243 0.00299 0.00809 0.01106 2.76332 R7 2.58685 -0.00181 -0.00250 -0.00180 -0.00454 2.58231 R8 2.56420 -0.00207 0.00139 -0.00630 -0.00494 2.55926 R9 2.06309 -0.00041 0.00037 -0.00160 -0.00123 2.06187 R10 2.72713 0.00284 -0.00089 0.00699 0.00609 2.73323 R11 2.05693 -0.00023 0.00077 -0.00089 -0.00012 2.05681 R12 2.06029 0.00000 0.00103 -0.00010 0.00093 2.06122 R13 4.14977 -0.00173 0.00000 0.00000 0.00000 4.14977 R14 2.73575 -0.00376 0.00650 -0.01164 -0.00526 2.73048 R15 2.06594 -0.00152 0.00001 -0.00471 -0.00470 2.06124 R16 2.04857 0.00079 -0.00230 0.00418 0.00188 2.05046 R17 4.15740 0.00941 0.00000 0.00000 0.00000 4.15740 R18 2.04749 -0.00025 -0.00120 0.00157 0.00037 2.04786 R19 2.04084 0.00130 0.00092 0.00746 0.00838 2.04922 R20 2.67114 0.00835 -0.00471 0.01425 0.00954 2.68068 A1 2.12435 -0.00052 0.00071 -0.00016 0.00060 2.12494 A2 2.04818 -0.00016 0.00311 -0.00384 -0.00077 2.04741 A3 2.11057 0.00068 -0.00384 0.00399 0.00011 2.11068 A4 2.05338 0.00075 -0.00017 0.00071 0.00035 2.05373 A5 2.10810 0.00024 -0.00454 -0.00148 -0.00616 2.10194 A6 2.11543 -0.00100 0.00498 -0.00022 0.00504 2.12047 A7 2.05742 -0.00004 0.00007 0.00070 0.00088 2.05830 A8 2.12732 -0.00103 0.00724 -0.00888 -0.00194 2.12538 A9 2.09427 0.00106 -0.00721 0.00707 -0.00003 2.09424 A10 2.12649 -0.00043 0.00046 -0.00129 -0.00086 2.12563 A11 2.05000 -0.00056 0.00363 -0.00565 -0.00201 2.04799 A12 2.10665 0.00099 -0.00406 0.00691 0.00287 2.10951 A13 2.09713 0.00016 -0.00066 -0.00010 -0.00079 2.09634 A14 2.12303 0.00008 -0.00416 0.00206 -0.00209 2.12094 A15 2.06303 -0.00024 0.00482 -0.00196 0.00287 2.06590 A16 2.10718 0.00008 -0.00025 0.00005 -0.00018 2.10700 A17 2.11761 0.00006 -0.00423 0.00130 -0.00294 2.11466 A18 2.05840 -0.00013 0.00448 -0.00134 0.00313 2.06153 A19 2.13064 -0.00138 0.00924 -0.00700 -0.00084 2.12981 A20 2.11078 0.00006 0.00126 0.00999 0.01165 2.12243 A21 2.12433 -0.00031 -0.00416 -0.00950 -0.01377 2.11056 A22 1.75174 0.00079 0.00313 0.00975 0.01145 1.76319 A23 1.93807 0.00042 -0.00044 0.00414 0.00359 1.94167 A24 1.58749 -0.00119 0.00431 -0.00949 -0.00534 1.58215 A25 1.80473 -0.00003 -0.00012 -0.00946 -0.00839 1.79634 A26 1.63860 0.00293 -0.01817 0.00482 -0.01413 1.62448 A27 2.17250 -0.00022 0.00377 -0.00136 0.00221 2.17472 A28 2.13976 -0.00066 -0.00209 -0.00690 -0.00867 2.13109 A29 1.35002 -0.00075 0.01613 -0.00998 0.00618 1.35621 A30 1.80630 -0.00221 0.01588 -0.01232 0.00408 1.81038 A31 1.96674 0.00086 -0.00258 0.00999 0.00716 1.97390 A32 1.69150 -0.00082 0.00163 0.00234 0.00198 1.69349 A33 2.40119 -0.00373 -0.04144 -0.04376 -0.08566 2.31553 A34 1.77185 0.00204 0.04360 -0.00426 0.04214 1.81399 D1 0.00907 -0.00049 -0.00057 -0.00976 -0.01049 -0.00142 D2 -3.01381 -0.00041 -0.00346 -0.00046 -0.00378 -3.01759 D3 -3.11774 -0.00024 0.00197 -0.00819 -0.00633 -3.12407 D4 0.14257 -0.00016 -0.00092 0.00111 0.00037 0.14295 D5 0.00982 0.00017 -0.00066 0.00840 0.00782 0.01764 D6 -3.13087 0.00025 0.00047 0.00635 0.00686 -3.12401 D7 3.13610 -0.00010 -0.00325 0.00670 0.00351 3.13961 D8 -0.00459 -0.00001 -0.00212 0.00466 0.00255 -0.00204 D9 -0.02815 0.00049 0.00378 0.00237 0.00624 -0.02191 D10 -3.07160 0.00057 0.00299 0.01489 0.01822 -3.05338 D11 2.99420 0.00050 0.00597 -0.00706 -0.00135 2.99284 D12 -0.04925 0.00058 0.00518 0.00545 0.01063 -0.03862 D13 -2.71012 -0.00014 0.01156 -0.01107 0.00042 -2.70970 D14 -0.09904 0.00036 0.00384 0.00054 0.00477 -0.09426 D15 1.87247 0.00077 0.00414 -0.00848 -0.00364 1.86883 D16 0.55444 -0.00018 0.00896 -0.00149 0.00774 0.56219 D17 -3.11766 0.00032 0.00124 0.01012 0.01210 -3.10556 D18 -1.14616 0.00073 0.00154 0.00110 0.00369 -1.14247 D19 0.03034 -0.00019 -0.00610 0.00655 0.00048 0.03082 D20 -3.12143 -0.00005 -0.00328 0.00328 0.00007 -3.12135 D21 3.07572 -0.00040 -0.00446 -0.00664 -0.01140 3.06432 D22 -0.07605 -0.00026 -0.00164 -0.00992 -0.01180 -0.08785 D23 1.00831 0.00158 0.00573 0.00388 0.00879 1.01710 D24 -0.34106 0.00047 -0.00122 0.01258 0.01124 -0.32982 D25 2.90593 0.00073 0.01175 -0.00980 0.00163 2.90756 D26 -2.03311 0.00173 0.00448 0.01703 0.02097 -2.01214 D27 2.90071 0.00061 -0.00248 0.02573 0.02342 2.92413 D28 -0.13549 0.00088 0.01050 0.00334 0.01380 -0.12168 D29 -0.01199 -0.00015 0.00500 -0.00835 -0.00344 -0.01543 D30 3.12964 -0.00001 0.00570 -0.00639 -0.00071 3.12893 D31 3.14011 -0.00028 0.00202 -0.00489 -0.00300 3.13712 D32 -0.00144 -0.00014 0.00272 -0.00294 -0.00026 -0.00171 D33 -0.00871 0.00017 -0.00152 0.00087 -0.00062 -0.00933 D34 3.13201 0.00009 -0.00261 0.00285 0.00031 3.13231 D35 3.13284 0.00004 -0.00219 -0.00102 -0.00326 3.12958 D36 -0.00962 -0.00004 -0.00328 0.00096 -0.00234 -0.01196 D37 -0.82954 0.00013 -0.05251 -0.03194 -0.08409 -0.91363 D38 1.34318 -0.00070 -0.04533 -0.03371 -0.07910 1.26408 D39 -3.00882 0.00039 -0.04841 -0.02320 -0.07116 -3.07999 D40 -0.09552 0.00011 0.05765 0.03110 0.08858 -0.00694 D41 -2.11186 0.00030 0.00826 0.06379 0.07445 -2.03741 D42 0.99986 0.00118 -0.04686 -0.01927 -0.06581 0.93405 D43 -2.81205 -0.00246 -0.07360 -0.06893 -0.14178 -2.95384 D44 -1.12456 0.00128 -0.04948 -0.02866 -0.07808 -1.20265 D45 1.34670 -0.00236 -0.07623 -0.07832 -0.15405 1.19265 D46 -3.07777 0.00116 -0.05015 -0.02937 -0.07950 3.12591 D47 -0.60650 -0.00248 -0.07689 -0.07902 -0.15547 -0.76198 Item Value Threshold Converged? Maximum Force 0.008349 0.000450 NO RMS Force 0.001499 0.000300 NO Maximum Displacement 0.239013 0.001800 NO RMS Displacement 0.040097 0.001200 NO Predicted change in Energy=-9.124446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583638 -1.501383 0.173478 2 6 0 -0.522578 -0.589254 0.582181 3 6 0 -0.750582 0.837535 0.401611 4 6 0 -2.014209 1.258246 -0.202151 5 6 0 -2.968779 0.364665 -0.554919 6 6 0 -2.746975 -1.050642 -0.355745 7 1 0 -1.413590 -2.566920 0.326754 8 1 0 -2.166845 2.328342 -0.350743 9 1 0 -3.912576 0.683535 -0.993345 10 1 0 -3.541096 -1.740877 -0.643291 11 8 0 1.619631 0.864251 -0.778631 12 6 0 0.704237 -1.078246 0.980513 13 1 0 1.357781 -0.510597 1.644153 14 1 0 0.873568 -2.145363 1.080168 15 6 0 0.223547 1.760312 0.660213 16 1 0 1.098856 1.576155 1.272001 17 1 0 0.142664 2.790891 0.332654 18 8 0 3.168266 -1.236841 -0.522394 19 16 0 1.952899 -0.541395 -0.749410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457692 0.000000 3 C 2.493303 1.456131 0.000000 4 C 2.818163 2.500679 1.462285 0.000000 5 C 2.435428 2.861269 2.461494 1.354304 0.000000 6 C 1.355211 2.457748 2.850331 2.427242 1.446362 7 H 1.089853 2.184103 3.469221 3.907989 3.433679 8 H 3.909185 3.476539 2.189599 1.091092 2.130919 9 H 3.399896 3.948969 3.459454 2.135434 1.088415 10 H 2.134505 3.455354 3.940431 3.394220 2.183727 11 O 4.094347 2.924646 2.647942 3.700318 4.620947 12 C 2.462666 1.379441 2.474236 3.774630 4.234453 13 H 3.434601 2.160954 2.794023 4.231779 4.931645 14 H 2.697157 2.149113 3.463521 4.644152 4.872102 15 C 3.760516 2.466426 1.366499 2.450161 3.689894 16 H 4.227737 2.791755 2.173375 3.459098 4.620714 17 H 4.629154 3.454011 2.149010 2.699465 4.044185 18 O 4.809867 3.906634 4.529260 5.760735 6.342650 19 S 3.778941 2.811301 3.245783 4.390460 5.008162 6 7 8 9 10 6 C 0.000000 7 H 2.131389 0.000000 8 H 3.428427 4.998998 0.000000 9 H 2.184612 4.307324 2.483124 0.000000 10 H 1.090750 2.479842 4.304962 2.477561 0.000000 11 O 4.786742 4.711183 4.082163 5.539321 5.782571 12 C 3.700975 2.669971 4.649752 5.321179 4.593330 13 H 4.597854 3.693846 4.945925 6.013236 5.544816 14 H 4.045811 2.444675 5.595145 5.933741 4.756383 15 C 4.213981 4.638572 2.656814 4.582708 5.303771 16 H 4.933562 4.936694 3.723423 5.571625 6.016660 17 H 4.856056 5.579256 2.452511 4.758591 5.921104 18 O 5.920517 4.845985 6.418988 7.351732 6.729355 19 S 4.743746 4.073590 5.036528 5.996978 5.624412 11 12 13 14 15 11 O 0.000000 12 C 2.775937 0.000000 13 H 2.797974 1.090762 0.000000 14 H 3.615180 1.085054 1.795828 0.000000 15 C 2.195962 2.896734 2.722436 3.981606 0.000000 16 H 2.232287 2.699357 2.135433 3.733262 1.083681 17 H 2.669893 3.962992 3.754512 5.045750 1.084402 18 O 2.622693 2.890557 2.915342 2.942662 4.364959 19 S 1.444909 2.200000 2.466629 2.661772 3.205550 16 17 18 19 16 H 0.000000 17 H 1.808939 0.000000 18 O 3.926227 5.109599 0.000000 19 S 3.049509 3.943595 1.418556 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 -1.461787 -1.563648 0.202265 2 6 0 -0.544874 -0.528064 0.662375 3 6 0 -0.935827 0.859901 0.459826 4 6 0 -2.206161 1.122170 -0.215261 5 6 0 -3.022924 0.118077 -0.613801 6 6 0 -2.640552 -1.259254 -0.393096 7 1 0 -1.171065 -2.600219 0.371913 8 1 0 -2.480449 2.165404 -0.379308 9 1 0 -3.972993 0.318573 -1.105550 10 1 0 -3.326876 -2.041828 -0.719092 11 8 0 1.474852 1.177568 -0.588655 12 6 0 0.708727 -0.862624 1.130790 13 1 0 1.249980 -0.218969 1.825423 14 1 0 1.001898 -1.900853 1.246872 15 6 0 -0.098055 1.895369 0.765219 16 1 0 0.758034 1.820157 1.425385 17 1 0 -0.286493 2.908195 0.426688 18 8 0 3.252950 -0.717349 -0.233446 19 16 0 1.975892 -0.176486 -0.531589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0001989 0.6959711 0.5911620 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3619896797 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= 0.999983 -0.005774 -0.000137 0.000949 Ang= -0.67 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) = -0.139804850647E-02 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000648202 -0.000982587 -0.000163097 2 6 0.000636232 -0.001846198 0.001081082 3 6 -0.001897420 0.003430350 -0.000149929 4 6 -0.000384916 -0.000235251 -0.000272363 5 6 0.000251152 0.001124491 -0.000043768 6 6 0.000061967 -0.001080126 0.000096337 7 1 0.000512092 0.000106841 0.000062640 8 1 0.000827926 -0.000070741 0.000288025 9 1 -0.000056524 -0.000694616 0.000115755 10 1 -0.000211738 0.000685325 -0.000148781 11 8 -0.000001550 0.005369168 0.001091933 12 6 -0.005570285 -0.002046634 0.008416000 13 1 -0.000020950 -0.000141489 -0.000578159 14 1 0.000199254 -0.000895818 0.000010152 15 6 0.002269516 -0.001130974 -0.001276802 16 1 -0.000386748 -0.000465585 -0.000727815 17 1 0.000221122 -0.000590053 0.000171720 18 8 0.006772001 -0.002159156 0.003129167 19 16 -0.002572930 0.001623053 -0.011102097 ------------------------------------------------------------------- Cartesian Forces: Max 0.011102097 RMS 0.002534423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009076957 RMS 0.001410993 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.10D-03 DEPred=-9.12D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 4.3961D+00 1.0823D+00 Trust test= 1.21D+00 RLast= 3.61D-01 DXMaxT set to 2.61D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00360 0.01153 0.01593 0.01665 0.01761 Eigenvalues --- 0.02074 0.02079 0.02108 0.02124 0.02125 Eigenvalues --- 0.02157 0.03686 0.04028 0.04474 0.05903 Eigenvalues --- 0.06447 0.07416 0.09124 0.09966 0.10894 Eigenvalues --- 0.11963 0.15314 0.15853 0.16001 0.16017 Eigenvalues --- 0.16496 0.18148 0.22001 0.22231 0.22692 Eigenvalues --- 0.23834 0.31584 0.32154 0.32321 0.32442 Eigenvalues --- 0.33307 0.34536 0.34833 0.34907 0.34941 Eigenvalues --- 0.35041 0.38841 0.41314 0.42518 0.44898 Eigenvalues --- 0.45924 0.49946 0.61524 0.862021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.39428697D-04 EMin= 3.60084352D-03 Quartic linear search produced a step of 0.40970. Iteration 1 RMS(Cart)= 0.03623368 RMS(Int)= 0.00173271 Iteration 2 RMS(Cart)= 0.00172593 RMS(Int)= 0.00022377 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00022376 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022376 Iteration 1 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75464 0.00051 0.00271 0.00096 0.00364 2.75828 R2 2.56098 0.00032 -0.00208 0.00152 -0.00056 2.56042 R3 2.05952 -0.00002 0.00053 -0.00003 0.00050 2.06002 R4 2.75169 0.00255 -0.00500 0.00157 -0.00342 2.74827 R5 2.60677 -0.00019 -0.00333 0.00588 0.00247 2.60924 R6 2.76332 -0.00081 0.00453 -0.00268 0.00184 2.76516 R7 2.58231 0.00054 -0.00186 0.00403 0.00229 2.58460 R8 2.55926 0.00012 -0.00202 0.00130 -0.00069 2.55857 R9 2.06187 -0.00022 -0.00050 -0.00080 -0.00130 2.06056 R10 2.73323 0.00085 0.00250 0.00038 0.00292 2.73614 R11 2.05681 -0.00020 -0.00005 -0.00055 -0.00060 2.05621 R12 2.06122 -0.00024 0.00038 -0.00059 -0.00021 2.06101 R13 4.14977 -0.00137 0.00000 0.00000 0.00000 4.14977 R14 2.73048 0.00318 -0.00216 0.01997 0.01777 2.74825 R15 2.06124 -0.00044 -0.00192 -0.00133 -0.00325 2.05799 R16 2.05046 0.00091 0.00077 0.00327 0.00404 2.05450 R17 4.15740 0.00908 0.00000 0.00000 0.00000 4.15740 R18 2.04786 -0.00064 0.00015 -0.00108 -0.00093 2.04694 R19 2.04922 -0.00063 0.00343 -0.00099 0.00245 2.05167 R20 2.68068 0.00736 0.00391 0.01308 0.01699 2.69767 A1 2.12494 -0.00059 0.00024 -0.00180 -0.00163 2.12332 A2 2.04741 -0.00022 -0.00032 -0.00237 -0.00266 2.04475 A3 2.11068 0.00082 0.00005 0.00421 0.00429 2.11497 A4 2.05373 0.00011 0.00014 0.00007 0.00028 2.05401 A5 2.10194 0.00045 -0.00253 0.00012 -0.00213 2.09980 A6 2.12047 -0.00056 0.00206 0.00030 0.00201 2.12247 A7 2.05830 -0.00003 0.00036 0.00188 0.00221 2.06051 A8 2.12538 -0.00047 -0.00079 -0.00227 -0.00321 2.12217 A9 2.09424 0.00049 -0.00001 0.00032 0.00044 2.09468 A10 2.12563 -0.00017 -0.00035 -0.00179 -0.00217 2.12346 A11 2.04799 -0.00079 -0.00082 -0.00407 -0.00488 2.04311 A12 2.10951 0.00096 0.00117 0.00587 0.00706 2.11658 A13 2.09634 0.00050 -0.00032 0.00115 0.00085 2.09719 A14 2.12094 0.00044 -0.00085 0.00347 0.00260 2.12354 A15 2.06590 -0.00094 0.00118 -0.00462 -0.00345 2.06245 A16 2.10700 0.00020 -0.00008 0.00052 0.00044 2.10744 A17 2.11466 0.00061 -0.00121 0.00398 0.00278 2.11744 A18 2.06153 -0.00081 0.00128 -0.00450 -0.00322 2.05831 A19 2.12981 -0.00117 -0.00034 -0.01057 -0.01176 2.11804 A20 2.12243 -0.00012 0.00477 -0.00171 0.00290 2.12533 A21 2.11056 0.00026 -0.00564 -0.00112 -0.00656 2.10401 A22 1.76319 -0.00020 0.00469 0.01110 0.01564 1.77883 A23 1.94167 0.00002 0.00147 -0.00055 0.00089 1.94256 A24 1.58215 -0.00080 -0.00219 -0.00196 -0.00424 1.57791 A25 1.79634 0.00063 -0.00344 -0.00331 -0.00660 1.78974 A26 1.62448 0.00254 -0.00579 0.01358 0.00731 1.63179 A27 2.17472 -0.00037 0.00091 -0.00404 -0.00314 2.17158 A28 2.13109 0.00014 -0.00355 -0.00031 -0.00386 2.12723 A29 1.35621 -0.00065 0.00253 -0.00467 -0.00201 1.35420 A30 1.81038 -0.00187 0.00167 -0.01495 -0.01302 1.79736 A31 1.97390 0.00019 0.00294 0.00469 0.00759 1.98150 A32 1.69349 0.00003 0.00081 0.00547 0.00503 1.69852 A33 2.31553 -0.00152 -0.03510 -0.03960 -0.07440 2.24113 A34 1.81399 -0.00100 0.01726 -0.01830 -0.00195 1.81204 D1 -0.00142 -0.00034 -0.00430 -0.00145 -0.00577 -0.00719 D2 -3.01759 -0.00036 -0.00155 -0.00580 -0.00732 -3.02491 D3 -3.12407 -0.00021 -0.00259 -0.00383 -0.00644 -3.13051 D4 0.14295 -0.00023 0.00015 -0.00818 -0.00799 0.13495 D5 0.01764 0.00002 0.00320 -0.00027 0.00295 0.02060 D6 -3.12401 0.00010 0.00281 -0.00008 0.00273 -3.12127 D7 3.13961 -0.00013 0.00144 0.00212 0.00358 -3.14000 D8 -0.00204 -0.00005 0.00104 0.00231 0.00336 0.00132 D9 -0.02191 0.00045 0.00256 0.00184 0.00439 -0.01753 D10 -3.05338 0.00050 0.00747 0.00255 0.01007 -3.04330 D11 2.99284 0.00055 -0.00055 0.00622 0.00564 2.99848 D12 -0.03862 0.00059 0.00436 0.00693 0.01133 -0.02729 D13 -2.70970 0.00001 0.00017 0.01474 0.01491 -2.69479 D14 -0.09426 0.00037 0.00196 0.00698 0.00896 -0.08530 D15 1.86883 0.00113 -0.00149 0.01041 0.00902 1.87784 D16 0.56219 -0.00006 0.00317 0.01024 0.01344 0.57563 D17 -3.10556 0.00030 0.00496 0.00248 0.00749 -3.09807 D18 -1.14247 0.00106 0.00151 0.00590 0.00754 -1.13492 D19 0.03082 -0.00029 0.00020 -0.00065 -0.00043 0.03039 D20 -3.12135 -0.00008 0.00003 0.00099 0.00104 -3.12031 D21 3.06432 -0.00039 -0.00467 -0.00152 -0.00626 3.05806 D22 -0.08785 -0.00018 -0.00483 0.00012 -0.00479 -0.09265 D23 1.01710 0.00117 0.00360 -0.00548 -0.00210 1.01500 D24 -0.32982 0.00015 0.00461 -0.00965 -0.00502 -0.33484 D25 2.90756 0.00067 0.00067 -0.01443 -0.01391 2.89364 D26 -2.01214 0.00124 0.00859 -0.00485 0.00359 -2.00855 D27 2.92413 0.00023 0.00960 -0.00902 0.00067 2.92480 D28 -0.12168 0.00074 0.00566 -0.01380 -0.00822 -0.12990 D29 -0.01543 -0.00004 -0.00141 -0.00106 -0.00250 -0.01793 D30 3.12893 0.00006 -0.00029 -0.00154 -0.00185 3.12709 D31 3.13712 -0.00025 -0.00123 -0.00269 -0.00395 3.13316 D32 -0.00171 -0.00014 -0.00011 -0.00318 -0.00330 -0.00501 D33 -0.00933 0.00017 -0.00025 0.00155 0.00130 -0.00804 D34 3.13231 0.00009 0.00013 0.00137 0.00151 3.13383 D35 3.12958 0.00007 -0.00134 0.00203 0.00068 3.13025 D36 -0.01196 -0.00001 -0.00096 0.00186 0.00089 -0.01107 D37 -0.91363 0.00061 -0.03445 -0.00589 -0.04047 -0.95410 D38 1.26408 -0.00029 -0.03241 -0.01274 -0.04518 1.21890 D39 -3.07999 0.00005 -0.02916 -0.00662 -0.03579 -3.11578 D40 -0.00694 -0.00064 0.03629 0.01165 0.04793 0.04099 D41 -2.03741 0.00171 0.03050 0.05638 0.08603 -1.95138 D42 0.93405 0.00064 -0.02696 -0.01269 -0.03982 0.89424 D43 -2.95384 -0.00150 -0.05809 -0.06272 -0.12115 -3.07498 D44 -1.20265 0.00098 -0.03199 -0.01199 -0.04396 -1.24660 D45 1.19265 -0.00116 -0.06312 -0.06203 -0.12529 1.06737 D46 3.12591 0.00110 -0.03257 -0.01058 -0.04316 3.08275 D47 -0.76198 -0.00104 -0.06370 -0.06062 -0.12449 -0.88647 Item Value Threshold Converged? Maximum Force 0.007361 0.000450 NO RMS Force 0.001041 0.000300 NO Maximum Displacement 0.197301 0.001800 NO RMS Displacement 0.036193 0.001200 NO Predicted change in Energy=-4.541606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595618 -1.503575 0.168383 2 6 0 -0.528463 -0.593850 0.573439 3 6 0 -0.752687 0.832143 0.396471 4 6 0 -2.020342 1.261353 -0.195106 5 6 0 -2.981047 0.371808 -0.539928 6 6 0 -2.762006 -1.046472 -0.347752 7 1 0 -1.422654 -2.569891 0.314686 8 1 0 -2.162983 2.332745 -0.339156 9 1 0 -3.929031 0.691862 -0.967537 10 1 0 -3.563087 -1.730157 -0.631202 11 8 0 1.613532 0.851831 -0.811690 12 6 0 0.698610 -1.090191 0.966384 13 1 0 1.353134 -0.535935 1.637511 14 1 0 0.858737 -2.161915 1.054450 15 6 0 0.232829 1.748255 0.641696 16 1 0 1.112047 1.555303 1.244233 17 1 0 0.156550 2.777011 0.303196 18 8 0 3.238978 -1.132434 -0.420440 19 16 0 1.974079 -0.555478 -0.744539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459619 0.000000 3 C 2.493618 1.454321 0.000000 4 C 2.820875 2.501628 1.463261 0.000000 5 C 2.436838 2.861337 2.460557 1.353937 0.000000 6 C 1.354917 2.458083 2.849636 2.428873 1.447906 7 H 1.090115 2.184323 3.468339 3.910952 3.436939 8 H 3.911118 3.474110 2.186753 1.090403 2.134200 9 H 3.399275 3.948610 3.459676 2.136367 1.088098 10 H 2.135792 3.457064 3.939523 3.394020 2.182971 11 O 4.099649 2.932016 2.656884 3.708493 4.627573 12 C 2.463975 1.380749 2.475162 3.777766 4.236307 13 H 3.433628 2.162409 2.801124 4.238994 4.934609 14 H 2.691168 2.148145 3.463237 4.644271 4.868854 15 C 3.760537 2.463673 1.367713 2.452365 3.690507 16 H 4.224409 2.785695 2.172301 3.459763 4.619232 17 H 4.627275 3.450359 2.148936 2.698960 4.042323 18 O 4.884442 3.933381 4.523306 5.782857 6.400449 19 S 3.804609 2.828649 3.265371 4.422460 5.045295 6 7 8 9 10 6 C 0.000000 7 H 2.133892 0.000000 8 H 3.431911 5.001143 0.000000 9 H 2.183549 4.308718 2.491242 0.000000 10 H 1.090641 2.486224 4.307291 2.472491 0.000000 11 O 4.792090 4.711191 4.083927 5.547061 5.787627 12 C 3.701990 2.667205 4.648617 5.322671 4.596074 13 H 4.597423 3.686711 4.949709 6.016230 5.544587 14 H 4.039823 2.432784 5.592397 5.929182 4.751880 15 C 4.214090 4.636156 2.653981 4.585486 5.303640 16 H 4.930714 4.930110 3.719860 5.572245 6.014015 17 H 4.853939 5.575246 2.447493 4.759683 5.918054 18 O 6.002041 4.933306 6.418353 7.416720 6.831529 19 S 4.777973 4.088717 5.061763 6.037574 5.661530 11 12 13 14 15 11 O 0.000000 12 C 2.787487 0.000000 13 H 2.827064 1.089041 0.000000 14 H 3.624205 1.087194 1.796719 0.000000 15 C 2.195962 2.894676 2.732079 3.981402 0.000000 16 H 2.230063 2.691982 2.141511 3.730669 1.083192 17 H 2.659339 3.960921 3.766672 5.044843 1.085697 18 O 2.594699 2.894571 2.854362 2.983401 4.296910 19 S 1.454312 2.200000 2.461731 2.657253 3.203246 16 17 18 19 16 H 0.000000 17 H 1.814137 0.000000 18 O 3.810368 5.030782 0.000000 19 S 3.025510 3.937847 1.427547 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 -1.491694 -1.561167 0.171803 2 6 0 -0.556081 -0.544081 0.641540 3 6 0 -0.931584 0.850390 0.469797 4 6 0 -2.208808 1.144125 -0.181012 5 6 0 -3.044072 0.158047 -0.584906 6 6 0 -2.675341 -1.229610 -0.398152 7 1 0 -1.206342 -2.603557 0.314451 8 1 0 -2.464759 2.194938 -0.319797 9 1 0 -3.999841 0.376539 -1.056841 10 1 0 -3.378612 -1.994239 -0.730194 11 8 0 1.474165 1.157575 -0.615117 12 6 0 0.698351 -0.905650 1.091136 13 1 0 1.251632 -0.292828 1.801306 14 1 0 0.974471 -1.953853 1.174906 15 6 0 -0.069771 1.867383 0.775812 16 1 0 0.794656 1.764386 1.420375 17 1 0 -0.245379 2.886678 0.445757 18 8 0 3.292807 -0.637273 -0.163979 19 16 0 1.988275 -0.201069 -0.545832 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0361692 0.6870549 0.5855682 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0897468339 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= 0.999975 -0.006598 -0.000205 0.002448 Ang= -0.81 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) = -0.195653088105E-02 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9999 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 0.000739248 -0.000096136 0.000197166 2 6 0.000341000 -0.003121765 0.000631892 3 6 -0.001736874 0.003947046 -0.000623154 4 6 0.001030038 -0.000833246 0.000345468 5 6 0.000179801 0.000012504 0.000059700 6 6 -0.000145711 0.000130186 -0.000025003 7 1 0.000123363 0.000312680 0.000000337 8 1 0.000198236 0.000082726 0.000089762 9 1 -0.000102192 -0.000401667 0.000034453 10 1 -0.000097147 0.000450179 -0.000122912 11 8 -0.001458215 0.002125684 0.001668935 12 6 -0.005010912 -0.003218078 0.006243664 13 1 0.000202269 0.000296386 0.000128448 14 1 0.000182591 0.000096787 0.000382426 15 6 0.001966790 -0.001445478 -0.002924361 16 1 -0.000159346 0.000053110 -0.000342143 17 1 0.000459691 -0.000915199 0.000830415 18 8 0.002367411 -0.001346069 0.002479378 19 16 0.000919960 0.003870351 -0.009054473 ------------------------------------------------------------------- Cartesian Forces: Max 0.009054473 RMS 0.002070411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007326661 RMS 0.001040648 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -5.58D-04 DEPred=-4.54D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 4.3961D+00 8.2014D-01 Trust test= 1.23D+00 RLast= 2.73D-01 DXMaxT set to 2.61D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.01269 0.01585 0.01658 0.01775 Eigenvalues --- 0.02073 0.02080 0.02110 0.02124 0.02125 Eigenvalues --- 0.02156 0.03550 0.03849 0.04474 0.05916 Eigenvalues --- 0.06279 0.07293 0.09085 0.10019 0.10658 Eigenvalues --- 0.12121 0.14980 0.15589 0.16001 0.16019 Eigenvalues --- 0.16067 0.18817 0.22002 0.22221 0.22695 Eigenvalues --- 0.23772 0.31350 0.32124 0.32357 0.32658 Eigenvalues --- 0.33296 0.34676 0.34856 0.34917 0.34972 Eigenvalues --- 0.35225 0.38944 0.41369 0.42604 0.44482 Eigenvalues --- 0.45860 0.48911 0.61731 0.828991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.90488727D-04 EMin= 3.46716525D-03 Quartic linear search produced a step of 0.34636. Iteration 1 RMS(Cart)= 0.02006418 RMS(Int)= 0.00058919 Iteration 2 RMS(Cart)= 0.00057002 RMS(Int)= 0.00012761 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00012761 Iteration 1 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75828 -0.00083 0.00126 -0.00016 0.00109 2.75937 R2 2.56042 0.00028 -0.00019 -0.00075 -0.00094 2.55948 R3 2.06002 -0.00029 0.00017 -0.00067 -0.00050 2.05952 R4 2.74827 0.00269 -0.00118 0.00641 0.00520 2.75346 R5 2.60924 -0.00073 0.00086 -0.00234 -0.00154 2.60770 R6 2.76516 -0.00151 0.00064 -0.00161 -0.00098 2.76419 R7 2.58460 -0.00025 0.00079 -0.00342 -0.00258 2.58203 R8 2.55857 0.00003 -0.00024 -0.00131 -0.00154 2.55703 R9 2.06056 0.00004 -0.00045 0.00012 -0.00033 2.06023 R10 2.73614 -0.00032 0.00101 0.00147 0.00250 2.73864 R11 2.05621 -0.00004 -0.00021 -0.00010 -0.00031 2.05590 R12 2.06101 -0.00018 -0.00007 -0.00039 -0.00046 2.06055 R13 4.14977 -0.00243 0.00000 0.00000 0.00000 4.14977 R14 2.74825 0.00027 0.00615 -0.00383 0.00233 2.75059 R15 2.05799 0.00035 -0.00113 0.00127 0.00014 2.05813 R16 2.05450 -0.00004 0.00140 0.00031 0.00171 2.05621 R17 4.15740 0.00733 0.00000 0.00000 0.00000 4.15740 R18 2.04694 -0.00033 -0.00032 -0.00005 -0.00037 2.04656 R19 2.05167 -0.00116 0.00085 -0.00275 -0.00190 2.04977 R20 2.69767 0.00320 0.00588 0.00612 0.01201 2.70968 A1 2.12332 -0.00028 -0.00056 -0.00082 -0.00141 2.12190 A2 2.04475 -0.00004 -0.00092 -0.00185 -0.00275 2.04199 A3 2.11497 0.00032 0.00149 0.00266 0.00416 2.11913 A4 2.05401 -0.00010 0.00010 -0.00041 -0.00027 2.05374 A5 2.09980 0.00031 -0.00074 0.00215 0.00154 2.10134 A6 2.12247 -0.00021 0.00069 -0.00209 -0.00156 2.12091 A7 2.06051 -0.00016 0.00077 -0.00027 0.00048 2.06099 A8 2.12217 -0.00024 -0.00111 -0.00609 -0.00726 2.11491 A9 2.09468 0.00039 0.00015 0.00592 0.00613 2.10081 A10 2.12346 0.00003 -0.00075 -0.00011 -0.00087 2.12259 A11 2.04311 -0.00025 -0.00169 -0.00248 -0.00416 2.03895 A12 2.11658 0.00022 0.00245 0.00258 0.00503 2.12161 A13 2.09719 0.00028 0.00029 0.00066 0.00096 2.09815 A14 2.12354 0.00028 0.00090 0.00329 0.00419 2.12773 A15 2.06245 -0.00056 -0.00120 -0.00395 -0.00515 2.05729 A16 2.10744 0.00023 0.00015 0.00091 0.00106 2.10850 A17 2.11744 0.00034 0.00096 0.00328 0.00424 2.12168 A18 2.05831 -0.00057 -0.00111 -0.00419 -0.00531 2.05300 A19 2.11804 -0.00025 -0.00407 -0.00955 -0.01371 2.10434 A20 2.12533 0.00004 0.00100 -0.00038 0.00053 2.12586 A21 2.10401 0.00028 -0.00227 0.00370 0.00150 2.10551 A22 1.77883 -0.00115 0.00542 -0.00068 0.00483 1.78366 A23 1.94256 -0.00016 0.00031 -0.00158 -0.00128 1.94128 A24 1.57791 -0.00027 -0.00147 -0.00461 -0.00612 1.57179 A25 1.78974 0.00116 -0.00229 0.00119 -0.00114 1.78860 A26 1.63179 0.00146 0.00253 0.00374 0.00608 1.63787 A27 2.17158 -0.00014 -0.00109 -0.00185 -0.00292 2.16866 A28 2.12723 0.00041 -0.00134 0.00388 0.00252 2.12975 A29 1.35420 -0.00009 -0.00069 -0.00823 -0.00885 1.34535 A30 1.79736 -0.00118 -0.00451 -0.00320 -0.00762 1.78974 A31 1.98150 -0.00030 0.00263 -0.00152 0.00106 1.98256 A32 1.69852 0.00031 0.00174 0.00594 0.00719 1.70570 A33 2.24113 -0.00010 -0.02577 0.00454 -0.02158 2.21955 A34 1.81204 -0.00214 -0.00068 -0.03705 -0.03853 1.77351 D1 -0.00719 -0.00033 -0.00200 -0.00330 -0.00530 -0.01249 D2 -3.02491 -0.00033 -0.00253 -0.00006 -0.00259 -3.02750 D3 -3.13051 -0.00016 -0.00223 -0.00252 -0.00475 -3.13526 D4 0.13495 -0.00016 -0.00277 0.00072 -0.00204 0.13291 D5 0.02060 0.00001 0.00102 0.00138 0.00241 0.02301 D6 -3.12127 0.00009 0.00095 0.00056 0.00151 -3.11977 D7 -3.14000 -0.00017 0.00124 0.00052 0.00176 -3.13824 D8 0.00132 -0.00009 0.00116 -0.00030 0.00086 0.00218 D9 -0.01753 0.00046 0.00152 0.00220 0.00372 -0.01381 D10 -3.04330 0.00050 0.00349 0.00608 0.00956 -3.03375 D11 2.99848 0.00049 0.00195 -0.00076 0.00122 2.99970 D12 -0.02729 0.00054 0.00392 0.00311 0.00705 -0.02024 D13 -2.69479 0.00003 0.00516 -0.01021 -0.00503 -2.69982 D14 -0.08530 0.00033 0.00310 -0.00680 -0.00372 -0.08902 D15 1.87784 0.00109 0.00312 -0.00405 -0.00091 1.87693 D16 0.57563 0.00002 0.00466 -0.00698 -0.00232 0.57331 D17 -3.09807 0.00032 0.00259 -0.00357 -0.00101 -3.09908 D18 -1.13492 0.00108 0.00261 -0.00082 0.00179 -1.13313 D19 0.03039 -0.00029 -0.00015 0.00078 0.00065 0.03104 D20 -3.12031 -0.00012 0.00036 0.00005 0.00042 -3.11989 D21 3.05806 -0.00038 -0.00217 -0.00385 -0.00606 3.05200 D22 -0.09265 -0.00021 -0.00166 -0.00458 -0.00628 -0.09893 D23 1.01500 0.00100 -0.00073 0.00482 0.00405 1.01905 D24 -0.33484 0.00009 -0.00174 0.01209 0.01037 -0.32447 D25 2.89364 0.00066 -0.00482 0.00449 -0.00038 2.89326 D26 -2.00855 0.00108 0.00124 0.00920 0.01041 -1.99813 D27 2.92480 0.00017 0.00023 0.01646 0.01673 2.94153 D28 -0.12990 0.00075 -0.00285 0.00886 0.00598 -0.12392 D29 -0.01793 -0.00004 -0.00087 -0.00282 -0.00370 -0.02163 D30 3.12709 0.00007 -0.00064 -0.00210 -0.00274 3.12435 D31 3.13316 -0.00021 -0.00137 -0.00203 -0.00342 3.12974 D32 -0.00501 -0.00010 -0.00114 -0.00131 -0.00246 -0.00746 D33 -0.00804 0.00017 0.00045 0.00173 0.00219 -0.00585 D34 3.13383 0.00009 0.00052 0.00253 0.00305 3.13688 D35 3.13025 0.00007 0.00023 0.00105 0.00128 3.13153 D36 -0.01107 -0.00001 0.00031 0.00184 0.00215 -0.00892 D37 -0.95410 0.00043 -0.01402 -0.01284 -0.02695 -0.98105 D38 1.21890 -0.00004 -0.01565 -0.01495 -0.03067 1.18823 D39 -3.11578 -0.00019 -0.01240 -0.01738 -0.02978 3.13763 D40 0.04099 -0.00060 0.01660 0.00795 0.02458 0.06557 D41 -1.95138 0.00208 0.02980 0.05092 0.08014 -1.87124 D42 0.89424 0.00044 -0.01379 -0.00287 -0.01691 0.87733 D43 -3.07498 -0.00039 -0.04196 -0.01000 -0.05200 -3.12698 D44 -1.24660 0.00063 -0.01522 -0.00120 -0.01657 -1.26317 D45 1.06737 -0.00019 -0.04339 -0.00833 -0.05166 1.01571 D46 3.08275 0.00075 -0.01495 0.00143 -0.01367 3.06908 D47 -0.88647 -0.00008 -0.04312 -0.00570 -0.04876 -0.93522 Item Value Threshold Converged? Maximum Force 0.003205 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.147659 0.001800 NO RMS Displacement 0.020211 0.001200 NO Predicted change in Energy=-1.933581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.598278 -1.505822 0.163129 2 6 0 -0.530305 -0.596806 0.569696 3 6 0 -0.755016 0.832211 0.395136 4 6 0 -2.024218 1.263271 -0.190473 5 6 0 -2.986136 0.374798 -0.531462 6 6 0 -2.766065 -1.045518 -0.345641 7 1 0 -1.421027 -2.571873 0.304159 8 1 0 -2.162171 2.335567 -0.330982 9 1 0 -3.938013 0.691202 -0.952675 10 1 0 -3.571182 -1.723476 -0.630467 11 8 0 1.604875 0.849550 -0.838533 12 6 0 0.697800 -1.091803 0.958230 13 1 0 1.355023 -0.536900 1.626302 14 1 0 0.860868 -2.164017 1.046141 15 6 0 0.239111 1.738810 0.633252 16 1 0 1.125533 1.531461 1.219883 17 1 0 0.170694 2.768491 0.299144 18 8 0 3.242388 -1.091852 -0.342302 19 16 0 1.976697 -0.554881 -0.749441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460197 0.000000 3 C 2.496260 1.457071 0.000000 4 C 2.823886 2.503900 1.462745 0.000000 5 C 2.438306 2.861410 2.458802 1.353123 0.000000 6 C 1.354419 2.457195 2.849374 2.430004 1.449227 7 H 1.089850 2.182840 3.469818 3.913672 3.439579 8 H 3.913871 3.474625 2.183440 1.090227 2.136288 9 H 3.397983 3.948298 3.459472 2.137950 1.087935 10 H 2.137643 3.457847 3.938805 3.392248 2.180559 11 O 4.100158 2.938375 2.662955 3.709644 4.625696 12 C 2.464868 1.379936 2.475799 3.778263 4.235739 13 H 3.435356 2.162051 2.800446 4.237989 4.932828 14 H 2.694500 2.149073 3.465873 4.647498 4.871740 15 C 3.758277 2.459907 1.366349 2.455060 3.690434 16 H 4.214375 2.773817 2.169245 3.461497 4.616373 17 H 4.627906 3.448162 2.148333 2.706114 4.047869 18 O 4.884555 3.912802 4.497230 5.771204 6.401668 19 S 3.810186 2.833185 3.270526 4.430061 5.053862 6 7 8 9 10 6 C 0.000000 7 H 2.135679 0.000000 8 H 3.434624 5.003566 0.000000 9 H 2.181318 4.308423 2.498811 0.000000 10 H 1.090397 2.493284 4.307068 2.463545 0.000000 11 O 4.789503 4.708287 4.081236 5.546324 5.784057 12 C 3.701430 2.666055 4.646329 5.321788 4.598606 13 H 4.596805 3.687226 4.944965 6.014614 5.546932 14 H 4.042615 2.433913 5.592986 5.931003 4.759007 15 C 4.212101 4.631021 2.655564 4.589228 5.301202 16 H 4.923029 4.915371 3.723005 5.573648 6.006458 17 H 4.856641 5.572530 2.454942 4.771127 5.919762 18 O 6.008632 4.935161 6.399733 7.423611 6.848848 19 S 4.785140 4.089359 5.065573 6.047960 5.670866 11 12 13 14 15 11 O 0.000000 12 C 2.796426 0.000000 13 H 2.839028 1.089118 0.000000 14 H 3.631409 1.088101 1.796743 0.000000 15 C 2.195962 2.885893 2.722180 3.973553 0.000000 16 H 2.220777 2.670754 2.120367 3.709015 1.082993 17 H 2.652079 3.951469 3.753611 5.036267 1.084690 18 O 2.587805 2.857676 2.783077 2.957862 4.240758 19 S 1.455547 2.200000 2.455800 2.656785 3.192501 16 17 18 19 16 H 0.000000 17 H 1.813760 0.000000 18 O 3.715275 4.974837 0.000000 19 S 2.992581 3.925045 1.433901 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 -1.498700 -1.561095 0.155065 2 6 0 -0.555789 -0.553380 0.632144 3 6 0 -0.926880 0.847208 0.478198 4 6 0 -2.207659 1.154348 -0.158114 5 6 0 -3.050471 0.176734 -0.564168 6 6 0 -2.685448 -1.216012 -0.399010 7 1 0 -1.212807 -2.605191 0.281163 8 1 0 -2.455234 2.208878 -0.281669 9 1 0 -4.011097 0.399759 -1.023582 10 1 0 -3.398066 -1.969004 -0.736863 11 8 0 1.470538 1.152318 -0.640115 12 6 0 0.700092 -0.923198 1.068288 13 1 0 1.261895 -0.318764 1.779073 14 1 0 0.974982 -1.973522 1.140525 15 6 0 -0.049396 1.849079 0.783463 16 1 0 0.826837 1.722918 1.407302 17 1 0 -0.214495 2.873968 0.468986 18 8 0 3.285841 -0.613636 -0.108309 19 16 0 1.988903 -0.205662 -0.563921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0482889 0.6867511 0.5859277 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2223490968 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 -0.003421 -0.000714 0.001275 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) = -0.218131367853E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9999 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 0.001356458 0.000393983 0.000630336 2 6 -0.000691975 -0.001659184 -0.000222712 3 6 -0.001557596 0.000825779 -0.000791481 4 6 0.001600440 -0.000340430 0.000918201 5 6 -0.000193277 -0.001132394 -0.000067932 6 6 -0.000498131 0.001015513 -0.000217010 7 1 -0.000183557 0.000150909 -0.000082116 8 1 -0.000258807 0.000141806 -0.000065035 9 1 -0.000038473 0.000036140 -0.000035743 10 1 0.000051990 0.000000934 -0.000040467 11 8 -0.001934211 0.002176797 0.001577962 12 6 -0.004784489 -0.003672407 0.005897647 13 1 0.000158058 0.000219821 0.000586677 14 1 0.000078699 0.000522396 0.000362944 15 6 0.002536094 -0.000678304 -0.003369652 16 1 -0.000038179 0.000546652 0.000413575 17 1 0.000296386 -0.000358790 0.000814196 18 8 -0.000709417 0.000021535 0.000474518 19 16 0.004809990 0.001789246 -0.006783907 ------------------------------------------------------------------- Cartesian Forces: Max 0.006783907 RMS 0.001832386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007435151 RMS 0.000908116 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -2.25D-04 DEPred=-1.93D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 4.3961D+00 4.4445D-01 Trust test= 1.16D+00 RLast= 1.48D-01 DXMaxT set to 2.61D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00373 0.01245 0.01580 0.01656 0.01821 Eigenvalues --- 0.02076 0.02083 0.02110 0.02125 0.02125 Eigenvalues --- 0.02164 0.03446 0.04034 0.04468 0.05521 Eigenvalues --- 0.05936 0.07266 0.09109 0.10033 0.10607 Eigenvalues --- 0.12243 0.14342 0.15997 0.16014 0.16023 Eigenvalues --- 0.16095 0.19389 0.22003 0.22259 0.22733 Eigenvalues --- 0.23704 0.31193 0.32104 0.32331 0.32666 Eigenvalues --- 0.33551 0.34696 0.34861 0.34921 0.34981 Eigenvalues --- 0.35243 0.39902 0.41440 0.42095 0.44097 Eigenvalues --- 0.45827 0.48086 0.61709 0.848201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-3.42871120D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22237 -0.22237 Iteration 1 RMS(Cart)= 0.00785975 RMS(Int)= 0.00008638 Iteration 2 RMS(Cart)= 0.00008622 RMS(Int)= 0.00002303 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002303 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75937 -0.00113 0.00024 -0.00292 -0.00268 2.75669 R2 2.55948 0.00037 -0.00021 0.00103 0.00083 2.56031 R3 2.05952 -0.00019 -0.00011 -0.00059 -0.00070 2.05882 R4 2.75346 0.00133 0.00116 0.00250 0.00365 2.75712 R5 2.60770 -0.00016 -0.00034 0.00060 0.00025 2.60795 R6 2.76419 -0.00122 -0.00022 -0.00318 -0.00339 2.76079 R7 2.58203 0.00111 -0.00057 0.00505 0.00449 2.58651 R8 2.55703 0.00042 -0.00034 0.00134 0.00100 2.55803 R9 2.06023 0.00018 -0.00007 0.00053 0.00046 2.06069 R10 2.73864 -0.00094 0.00056 -0.00283 -0.00227 2.73637 R11 2.05590 0.00006 -0.00007 0.00014 0.00007 2.05597 R12 2.06055 -0.00003 -0.00010 -0.00010 -0.00020 2.06035 R13 4.14977 -0.00234 0.00000 0.00000 0.00000 4.14977 R14 2.75059 0.00084 0.00052 0.00324 0.00376 2.75434 R15 2.05813 0.00057 0.00003 0.00162 0.00165 2.05979 R16 2.05621 -0.00047 0.00038 -0.00159 -0.00120 2.05501 R17 4.15740 0.00744 0.00000 0.00000 0.00000 4.15740 R18 2.04656 0.00009 -0.00008 0.00016 0.00008 2.04664 R19 2.04977 -0.00061 -0.00042 -0.00197 -0.00239 2.04738 R20 2.70968 -0.00050 0.00267 -0.00007 0.00260 2.71228 A1 2.12190 0.00001 -0.00031 0.00002 -0.00031 2.12160 A2 2.04199 0.00017 -0.00061 0.00138 0.00077 2.04277 A3 2.11913 -0.00018 0.00092 -0.00138 -0.00045 2.11868 A4 2.05374 -0.00004 -0.00006 0.00009 0.00004 2.05378 A5 2.10134 0.00014 0.00034 -0.00011 0.00026 2.10160 A6 2.12091 -0.00009 -0.00035 0.00014 -0.00023 2.12068 A7 2.06099 -0.00020 0.00011 -0.00051 -0.00041 2.06058 A8 2.11491 0.00050 -0.00161 0.00208 0.00045 2.11536 A9 2.10081 -0.00030 0.00136 -0.00115 0.00022 2.10103 A10 2.12259 0.00013 -0.00019 0.00043 0.00023 2.12282 A11 2.03895 0.00018 -0.00093 0.00176 0.00083 2.03978 A12 2.12161 -0.00031 0.00112 -0.00217 -0.00105 2.12056 A13 2.09815 0.00002 0.00021 -0.00004 0.00018 2.09833 A14 2.12773 -0.00003 0.00093 -0.00038 0.00055 2.12829 A15 2.05729 0.00001 -0.00115 0.00041 -0.00073 2.05656 A16 2.10850 0.00007 0.00024 0.00013 0.00037 2.10887 A17 2.12168 -0.00005 0.00094 -0.00043 0.00052 2.12220 A18 2.05300 -0.00002 -0.00118 0.00029 -0.00089 2.05211 A19 2.10434 0.00037 -0.00305 -0.00426 -0.00731 2.09703 A20 2.12586 -0.00002 0.00012 -0.00319 -0.00309 2.12277 A21 2.10551 0.00031 0.00033 0.00257 0.00291 2.10842 A22 1.78366 -0.00133 0.00107 -0.00060 0.00049 1.78415 A23 1.94128 -0.00022 -0.00028 -0.00232 -0.00261 1.93867 A24 1.57179 0.00012 -0.00136 0.00305 0.00169 1.57348 A25 1.78860 0.00117 -0.00025 0.00322 0.00294 1.79154 A26 1.63787 0.00051 0.00135 0.00106 0.00238 1.64024 A27 2.16866 0.00006 -0.00065 0.00036 -0.00030 2.16836 A28 2.12975 0.00039 0.00056 0.00353 0.00407 2.13382 A29 1.34535 0.00064 -0.00197 0.00564 0.00368 1.34903 A30 1.78974 -0.00061 -0.00169 0.00307 0.00138 1.79112 A31 1.98256 -0.00050 0.00024 -0.00463 -0.00441 1.97815 A32 1.70570 -0.00007 0.00160 0.00569 0.00722 1.71292 A33 2.21955 0.00009 -0.00480 -0.00539 -0.01028 2.20927 A34 1.77351 -0.00074 -0.00857 -0.00751 -0.01621 1.75730 D1 -0.01249 -0.00024 -0.00118 -0.00026 -0.00143 -0.01392 D2 -3.02750 -0.00031 -0.00058 -0.00139 -0.00197 -3.02947 D3 -3.13526 -0.00011 -0.00106 -0.00109 -0.00215 -3.13741 D4 0.13291 -0.00018 -0.00045 -0.00223 -0.00269 0.13023 D5 0.02301 -0.00004 0.00054 -0.00182 -0.00128 0.02173 D6 -3.11977 0.00004 0.00034 -0.00187 -0.00153 -3.12130 D7 -3.13824 -0.00018 0.00039 -0.00092 -0.00052 -3.13876 D8 0.00218 -0.00010 0.00019 -0.00096 -0.00077 0.00140 D9 -0.01381 0.00043 0.00083 0.00337 0.00420 -0.00961 D10 -3.03375 0.00044 0.00212 -0.00040 0.00172 -3.03203 D11 2.99970 0.00052 0.00027 0.00450 0.00478 3.00448 D12 -0.02024 0.00053 0.00157 0.00074 0.00230 -0.01793 D13 -2.69982 0.00024 -0.00112 0.00687 0.00575 -2.69407 D14 -0.08902 0.00033 -0.00083 -0.00033 -0.00116 -0.09018 D15 1.87693 0.00098 -0.00020 0.00452 0.00432 1.88125 D16 0.57331 0.00016 -0.00052 0.00569 0.00517 0.57848 D17 -3.09908 0.00025 -0.00023 -0.00151 -0.00174 -3.10083 D18 -1.13313 0.00090 0.00040 0.00335 0.00374 -1.12939 D19 0.03104 -0.00035 0.00014 -0.00468 -0.00454 0.02650 D20 -3.11989 -0.00017 0.00009 -0.00338 -0.00328 -3.12317 D21 3.05200 -0.00030 -0.00135 -0.00071 -0.00207 3.04993 D22 -0.09893 -0.00012 -0.00140 0.00059 -0.00081 -0.09974 D23 1.01905 0.00094 0.00090 0.00005 0.00095 1.01999 D24 -0.32447 -0.00018 0.00231 -0.00748 -0.00517 -0.32964 D25 2.89326 0.00065 -0.00009 0.00541 0.00533 2.89859 D26 -1.99813 0.00094 0.00232 -0.00385 -0.00154 -1.99968 D27 2.94153 -0.00018 0.00372 -0.01139 -0.00766 2.93387 D28 -0.12392 0.00065 0.00133 0.00151 0.00284 -0.12108 D29 -0.02163 0.00006 -0.00082 0.00270 0.00188 -0.01975 D30 3.12435 0.00013 -0.00061 0.00210 0.00149 3.12584 D31 3.12974 -0.00013 -0.00076 0.00131 0.00055 3.13029 D32 -0.00746 -0.00006 -0.00055 0.00071 0.00016 -0.00730 D33 -0.00585 0.00014 0.00049 0.00060 0.00109 -0.00476 D34 3.13688 0.00006 0.00068 0.00065 0.00133 3.13821 D35 3.13153 0.00007 0.00028 0.00118 0.00147 3.13300 D36 -0.00892 -0.00001 0.00048 0.00123 0.00170 -0.00722 D37 -0.98105 0.00038 -0.00599 0.00206 -0.00394 -0.98499 D38 1.18823 0.00027 -0.00682 0.00177 -0.00506 1.18317 D39 3.13763 -0.00005 -0.00662 -0.00268 -0.00929 3.12834 D40 0.06557 -0.00008 0.00547 0.00089 0.00637 0.07193 D41 -1.87124 0.00093 0.01782 0.00830 0.02603 -1.84521 D42 0.87733 0.00008 -0.00376 -0.00177 -0.00559 0.87173 D43 -3.12698 -0.00011 -0.01156 -0.00806 -0.01961 3.13659 D44 -1.26317 0.00026 -0.00369 0.00082 -0.00290 -1.26608 D45 1.01571 0.00007 -0.01149 -0.00546 -0.01693 0.99878 D46 3.06908 0.00035 -0.00304 0.00219 -0.00089 3.06819 D47 -0.93522 0.00016 -0.01084 -0.00409 -0.01491 -0.95014 Item Value Threshold Converged? Maximum Force 0.001328 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.056688 0.001800 NO RMS Displacement 0.007876 0.001200 NO Predicted change in Energy=-4.522270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599179 -1.507103 0.161238 2 6 0 -0.530600 -0.600140 0.565706 3 6 0 -0.754064 0.831003 0.390811 4 6 0 -2.024302 1.262641 -0.187596 5 6 0 -2.987800 0.374605 -0.527360 6 6 0 -2.767967 -1.044933 -0.344697 7 1 0 -1.423028 -2.573247 0.300071 8 1 0 -2.163668 2.335279 -0.325974 9 1 0 -3.941160 0.691375 -0.945031 10 1 0 -3.574158 -1.721341 -0.629763 11 8 0 1.606599 0.851521 -0.850011 12 6 0 0.697457 -1.096256 0.953437 13 1 0 1.351941 -0.541010 1.625324 14 1 0 0.862004 -2.167387 1.043882 15 6 0 0.243444 1.738319 0.625673 16 1 0 1.129180 1.531567 1.213624 17 1 0 0.176993 2.768687 0.297445 18 8 0 3.240794 -1.076746 -0.312304 19 16 0 1.978092 -0.554421 -0.751376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458780 0.000000 3 C 2.496731 1.459004 0.000000 4 C 2.823809 2.503710 1.460949 0.000000 5 C 2.437880 2.860551 2.457827 1.353653 0.000000 6 C 1.354856 2.456111 2.848844 2.429530 1.448026 7 H 1.089479 2.181774 3.470542 3.913232 3.438456 8 H 3.914068 3.475441 2.182571 1.090469 2.136350 9 H 3.397354 3.947437 3.458548 2.138785 1.087974 10 H 2.138252 3.456802 3.938142 3.391418 2.178828 11 O 4.106428 2.946048 2.666982 3.713658 4.630341 12 C 2.463922 1.380069 2.477456 3.778138 4.235246 13 H 3.433074 2.161076 2.800303 4.235428 4.930086 14 H 2.696750 2.150410 3.468215 4.648913 4.873553 15 C 3.760814 2.463966 1.368724 2.455676 3.691902 16 H 4.217224 2.778281 2.171271 3.461240 4.617262 17 H 4.632033 3.452774 2.151792 2.710930 4.053129 18 O 4.882089 3.901470 4.482495 5.762769 6.399066 19 S 3.812787 2.833784 3.269353 4.431560 5.057011 6 7 8 9 10 6 C 0.000000 7 H 2.135493 0.000000 8 H 3.433855 5.003409 0.000000 9 H 2.179805 4.306858 2.499026 0.000000 10 H 1.090291 2.493530 4.305570 2.460748 0.000000 11 O 4.794654 4.714909 4.085471 5.550884 5.788642 12 C 3.700939 2.665491 4.647404 5.321332 4.598255 13 H 4.594406 3.686019 4.943694 6.011857 5.544822 14 H 4.045336 2.437078 5.595105 5.932848 4.762308 15 C 4.213870 4.633869 2.656348 4.590655 5.302777 16 H 4.924882 4.919130 3.722790 5.574412 6.008400 17 H 4.860950 5.576409 2.460730 4.776836 5.923783 18 O 6.008932 4.936168 6.391425 7.423413 6.852726 19 S 4.788639 4.092532 5.068088 6.052030 5.674855 11 12 13 14 15 11 O 0.000000 12 C 2.805851 0.000000 13 H 2.851539 1.089991 0.000000 14 H 3.640750 1.087464 1.795332 0.000000 15 C 2.195962 2.889355 2.724593 3.976437 0.000000 16 H 2.224631 2.675731 2.124781 3.712473 1.083033 17 H 2.652538 3.954617 3.754712 5.038972 1.083425 18 O 2.584169 2.840958 2.758474 2.947436 4.217641 19 S 1.457535 2.200000 2.457834 2.658997 3.187778 16 17 18 19 16 H 0.000000 17 H 1.810113 0.000000 18 O 3.686551 4.954394 0.000000 19 S 2.988850 3.922631 1.435278 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 -1.502856 -1.560498 0.147929 2 6 0 -0.555998 -0.559042 0.626033 3 6 0 -0.923092 0.845335 0.478847 4 6 0 -2.205545 1.158544 -0.146919 5 6 0 -3.052884 0.184952 -0.554978 6 6 0 -2.690977 -1.208516 -0.399897 7 1 0 -1.220146 -2.605948 0.266563 8 1 0 -2.452430 2.214315 -0.263200 9 1 0 -4.015367 0.412365 -1.008408 10 1 0 -3.407055 -1.956892 -0.740339 11 8 0 1.474043 1.153554 -0.648779 12 6 0 0.699806 -0.934808 1.057710 13 1 0 1.261155 -0.334982 1.774074 14 1 0 0.973645 -1.984922 1.127350 15 6 0 -0.039426 1.844965 0.784264 16 1 0 0.836667 1.714433 1.407467 17 1 0 -0.201039 2.872363 0.480713 18 8 0 3.279594 -0.607546 -0.086246 19 16 0 1.988831 -0.207774 -0.570122 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0505838 0.6869257 0.5858816 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2210184055 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= 0.999998 -0.001671 -0.000214 0.000828 Ang= -0.22 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) = -0.222993347722E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9999 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 0.000702399 0.000288414 0.000239010 2 6 -0.000374153 0.000217708 -0.000344870 3 6 0.000955040 0.000808097 0.000152631 4 6 0.000856796 -0.000126520 0.000291881 5 6 -0.000182796 -0.000434824 -0.000052602 6 6 -0.000315318 0.000455389 -0.000141385 7 1 -0.000147124 -0.000065358 -0.000038093 8 1 -0.000242587 0.000094565 -0.000050283 9 1 -0.000014435 0.000180719 -0.000011904 10 1 0.000033404 -0.000182540 0.000006915 11 8 -0.002431695 0.001341390 0.002087078 12 6 -0.004461973 -0.002532369 0.005999582 13 1 0.000149708 0.000058570 0.000301726 14 1 0.000015519 0.000292074 0.000150555 15 6 0.001198463 -0.002870294 -0.003142231 16 1 0.000037776 0.000193536 0.000239343 17 1 -0.000052156 -0.000055546 0.000223336 18 8 -0.000804185 0.000008796 -0.000096117 19 16 0.005077317 0.002328194 -0.005814572 ------------------------------------------------------------------- Cartesian Forces: Max 0.005999582 RMS 0.001696523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006911552 RMS 0.000834131 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -4.86D-05 DEPred=-4.52D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-02 DXNew= 4.3961D+00 1.5839D-01 Trust test= 1.08D+00 RLast= 5.28D-02 DXMaxT set to 2.61D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00355 0.01363 0.01582 0.01661 0.01861 Eigenvalues --- 0.02073 0.02076 0.02114 0.02124 0.02125 Eigenvalues --- 0.02168 0.03445 0.04037 0.04393 0.04891 Eigenvalues --- 0.05948 0.07264 0.09221 0.10032 0.10589 Eigenvalues --- 0.11893 0.13302 0.15926 0.16001 0.16015 Eigenvalues --- 0.16197 0.18509 0.21996 0.22516 0.22698 Eigenvalues --- 0.23799 0.31822 0.32096 0.32303 0.33294 Eigenvalues --- 0.34293 0.34777 0.34869 0.34921 0.34973 Eigenvalues --- 0.36023 0.40301 0.41603 0.42527 0.44577 Eigenvalues --- 0.45813 0.47811 0.64059 0.855811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.30646500D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02747 0.03059 -0.05806 Iteration 1 RMS(Cart)= 0.00297351 RMS(Int)= 0.00001016 Iteration 2 RMS(Cart)= 0.00000909 RMS(Int)= 0.00000713 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000713 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75669 -0.00038 -0.00001 -0.00076 -0.00077 2.75593 R2 2.56031 0.00027 -0.00003 0.00074 0.00071 2.56101 R3 2.05882 0.00004 -0.00005 0.00002 -0.00003 2.05879 R4 2.75712 -0.00031 0.00040 0.00057 0.00097 2.75808 R5 2.60795 -0.00009 -0.00008 0.00119 0.00110 2.60905 R6 2.76079 -0.00040 -0.00015 -0.00108 -0.00123 2.75956 R7 2.58651 -0.00152 -0.00003 -0.00354 -0.00356 2.58295 R8 2.55803 0.00016 -0.00006 0.00058 0.00052 2.55855 R9 2.06069 0.00013 -0.00001 0.00047 0.00046 2.06115 R10 2.73637 -0.00028 0.00008 -0.00072 -0.00063 2.73574 R11 2.05597 0.00007 -0.00002 0.00020 0.00018 2.05615 R12 2.06035 0.00009 -0.00003 0.00019 0.00016 2.06051 R13 4.14977 -0.00293 0.00000 0.00000 0.00000 4.14977 R14 2.75434 -0.00017 0.00024 -0.00100 -0.00076 2.75358 R15 2.05979 0.00031 0.00005 0.00119 0.00124 2.06103 R16 2.05501 -0.00027 0.00007 -0.00088 -0.00082 2.05419 R17 4.15740 0.00691 0.00000 0.00000 0.00000 4.15740 R18 2.04664 0.00012 -0.00002 0.00029 0.00027 2.04691 R19 2.04738 -0.00012 -0.00018 -0.00075 -0.00093 2.04645 R20 2.71228 -0.00074 0.00077 -0.00128 -0.00051 2.71177 A1 2.12160 0.00007 -0.00009 0.00037 0.00028 2.12187 A2 2.04277 0.00013 -0.00014 0.00089 0.00076 2.04352 A3 2.11868 -0.00021 0.00023 -0.00127 -0.00104 2.11764 A4 2.05378 0.00000 -0.00001 -0.00026 -0.00027 2.05351 A5 2.10160 0.00019 0.00010 0.00074 0.00085 2.10245 A6 2.12068 -0.00018 -0.00010 -0.00049 -0.00060 2.12008 A7 2.06058 0.00003 0.00002 -0.00012 -0.00010 2.06048 A8 2.11536 0.00042 -0.00041 0.00016 -0.00026 2.11510 A9 2.10103 -0.00046 0.00036 -0.00005 0.00032 2.10135 A10 2.12282 0.00013 -0.00004 0.00056 0.00052 2.12334 A11 2.03978 0.00017 -0.00022 0.00118 0.00096 2.04074 A12 2.12056 -0.00029 0.00026 -0.00175 -0.00148 2.11907 A13 2.09833 -0.00014 0.00006 -0.00036 -0.00030 2.09803 A14 2.12829 -0.00010 0.00026 -0.00062 -0.00036 2.12793 A15 2.05656 0.00024 -0.00032 0.00098 0.00067 2.05723 A16 2.10887 -0.00010 0.00007 -0.00017 -0.00010 2.10877 A17 2.12220 -0.00012 0.00026 -0.00069 -0.00043 2.12177 A18 2.05211 0.00022 -0.00033 0.00086 0.00053 2.05264 A19 2.09703 0.00069 -0.00100 -0.00270 -0.00371 2.09332 A20 2.12277 0.00008 -0.00005 -0.00012 -0.00018 2.12259 A21 2.10842 0.00021 0.00017 0.00191 0.00208 2.11051 A22 1.78415 -0.00117 0.00029 -0.00338 -0.00308 1.78107 A23 1.93867 -0.00016 -0.00015 -0.00147 -0.00161 1.93706 A24 1.57348 0.00015 -0.00031 0.00103 0.00072 1.57420 A25 1.79154 0.00086 0.00001 0.00180 0.00181 1.79335 A26 1.64024 0.00075 0.00042 -0.00146 -0.00106 1.63919 A27 2.16836 0.00018 -0.00018 0.00101 0.00083 2.16918 A28 2.13382 -0.00012 0.00026 0.00089 0.00115 2.13498 A29 1.34903 0.00041 -0.00041 0.00206 0.00165 1.35068 A30 1.79112 -0.00078 -0.00040 0.00273 0.00233 1.79345 A31 1.97815 -0.00010 -0.00006 -0.00215 -0.00222 1.97593 A32 1.71292 -0.00085 0.00062 0.00234 0.00294 1.71586 A33 2.20927 0.00041 -0.00154 0.00574 0.00418 2.21345 A34 1.75730 -0.00007 -0.00268 -0.00468 -0.00741 1.74990 D1 -0.01392 -0.00020 -0.00035 -0.00003 -0.00038 -0.01430 D2 -3.02947 -0.00028 -0.00020 0.00009 -0.00011 -3.02959 D3 -3.13741 -0.00006 -0.00033 0.00008 -0.00026 -3.13766 D4 0.13023 -0.00015 -0.00019 0.00020 0.00001 0.13023 D5 0.02173 -0.00002 0.00010 -0.00057 -0.00047 0.02126 D6 -3.12130 0.00006 0.00005 -0.00054 -0.00050 -3.12179 D7 -3.13876 -0.00016 0.00009 -0.00066 -0.00058 -3.13934 D8 0.00140 -0.00007 0.00003 -0.00063 -0.00060 0.00080 D9 -0.00961 0.00032 0.00033 0.00077 0.00110 -0.00851 D10 -3.03203 0.00034 0.00060 0.00083 0.00143 -3.03059 D11 3.00448 0.00043 0.00020 0.00074 0.00094 3.00543 D12 -0.01793 0.00045 0.00047 0.00080 0.00128 -0.01665 D13 -2.69407 0.00009 -0.00013 -0.00242 -0.00256 -2.69662 D14 -0.09018 0.00033 -0.00025 -0.00214 -0.00239 -0.09257 D15 1.88125 0.00065 0.00007 -0.00144 -0.00137 1.87988 D16 0.57848 -0.00001 0.00001 -0.00232 -0.00231 0.57616 D17 -3.10083 0.00023 -0.00011 -0.00203 -0.00214 -3.10297 D18 -1.12939 0.00055 0.00021 -0.00133 -0.00113 -1.13052 D19 0.02650 -0.00024 -0.00009 -0.00095 -0.00103 0.02547 D20 -3.12317 -0.00014 -0.00007 -0.00163 -0.00170 -3.12486 D21 3.04993 -0.00019 -0.00041 -0.00099 -0.00140 3.04853 D22 -0.09974 -0.00009 -0.00039 -0.00168 -0.00207 -0.10180 D23 1.01999 0.00097 0.00026 0.00280 0.00306 1.02306 D24 -0.32964 -0.00002 0.00046 0.00139 0.00185 -0.32779 D25 2.89859 0.00051 0.00012 0.00536 0.00548 2.90407 D26 -1.99968 0.00095 0.00056 0.00287 0.00343 -1.99624 D27 2.93387 -0.00004 0.00076 0.00146 0.00222 2.93609 D28 -0.12108 0.00049 0.00043 0.00543 0.00585 -0.11523 D29 -0.01975 0.00002 -0.00016 0.00037 0.00020 -0.01954 D30 3.12584 0.00007 -0.00012 0.00006 -0.00006 3.12578 D31 3.13029 -0.00009 -0.00018 0.00107 0.00088 3.13118 D32 -0.00730 -0.00004 -0.00014 0.00076 0.00062 -0.00668 D33 -0.00476 0.00012 0.00016 0.00041 0.00057 -0.00419 D34 3.13821 0.00003 0.00021 0.00038 0.00060 3.13880 D35 3.13300 0.00007 0.00011 0.00071 0.00082 3.13382 D36 -0.00722 -0.00002 0.00017 0.00068 0.00085 -0.00637 D37 -0.98499 0.00001 -0.00167 -0.00375 -0.00543 -0.99042 D38 1.18317 0.00001 -0.00192 -0.00253 -0.00446 1.17871 D39 3.12834 0.00009 -0.00198 -0.00488 -0.00686 3.12148 D40 0.07193 -0.00021 0.00160 0.00169 0.00329 0.07522 D41 -1.84521 0.00042 0.00537 0.00346 0.00881 -1.83641 D42 0.87173 -0.00005 -0.00114 -0.00063 -0.00178 0.86995 D43 3.13659 0.00006 -0.00356 0.00478 0.00123 3.13782 D44 -1.26608 0.00000 -0.00104 -0.00030 -0.00135 -1.26743 D45 0.99878 0.00011 -0.00346 0.00512 0.00166 1.00044 D46 3.06819 0.00005 -0.00082 0.00080 -0.00003 3.06815 D47 -0.95014 0.00016 -0.00324 0.00621 0.00298 -0.94716 Item Value Threshold Converged? Maximum Force 0.001667 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.013173 0.001800 NO RMS Displacement 0.002976 0.001200 NO Predicted change in Energy=-1.348853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.598055 -1.506927 0.160686 2 6 0 -0.529892 -0.600581 0.566169 3 6 0 -0.753206 0.831076 0.391029 4 6 0 -2.022926 1.262514 -0.187015 5 6 0 -2.986682 0.374749 -0.527843 6 6 0 -2.766841 -1.044561 -0.346076 7 1 0 -1.422999 -2.573302 0.299012 8 1 0 -2.163861 2.335312 -0.324495 9 1 0 -3.939904 0.692446 -0.945373 10 1 0 -3.572412 -1.721383 -0.632226 11 8 0 1.601396 0.851503 -0.856430 12 6 0 0.698651 -1.096211 0.955054 13 1 0 1.353538 -0.539078 1.626056 14 1 0 0.865180 -2.166355 1.048307 15 6 0 0.243453 1.736712 0.625003 16 1 0 1.130552 1.529921 1.211146 17 1 0 0.176337 2.768070 0.301674 18 8 0 3.233823 -1.078220 -0.308530 19 16 0 1.974427 -0.553274 -0.753050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458373 0.000000 3 C 2.496615 1.459515 0.000000 4 C 2.823335 2.503510 1.460296 0.000000 5 C 2.437840 2.860760 2.457840 1.353926 0.000000 6 C 1.355230 2.456266 2.848870 2.429260 1.447691 7 H 1.089465 2.181889 3.470861 3.912751 3.437994 8 H 3.913865 3.476004 2.182808 1.090714 2.135929 9 H 3.397774 3.947766 3.458358 2.138899 1.088069 10 H 2.138408 3.456772 3.938277 3.391573 2.178932 11 O 4.102829 2.945289 2.664718 3.708471 4.624471 12 C 2.464665 1.380652 2.477992 3.778213 4.236082 13 H 3.434522 2.162049 2.800175 4.234793 4.930707 14 H 2.700045 2.151820 3.469261 4.650196 4.876300 15 C 3.758715 2.462614 1.366839 2.453714 3.690226 16 H 4.215592 2.777069 2.170143 3.459882 4.616289 17 H 4.630761 3.452033 2.150344 2.709663 4.052255 18 O 4.873500 3.893429 4.475622 5.755624 6.391706 19 S 3.808805 2.830934 3.265780 4.426772 5.052183 6 7 8 9 10 6 C 0.000000 7 H 2.135205 0.000000 8 H 3.433306 5.003212 0.000000 9 H 2.180007 4.306788 2.497764 0.000000 10 H 1.090375 2.492579 4.305286 2.461642 0.000000 11 O 4.789260 4.712887 4.081887 5.544296 5.782586 12 C 3.702059 2.667131 4.648287 5.322323 4.599162 13 H 4.595904 3.688939 4.943568 6.012440 5.546411 14 H 4.048987 2.441886 5.596845 5.936020 4.765964 15 C 4.211928 4.632446 2.656130 4.588796 5.300932 16 H 4.923674 4.918237 3.722903 5.573281 6.007235 17 H 4.859838 5.575674 2.460872 4.775645 5.922878 18 O 6.000876 4.928526 6.386504 7.416413 6.844215 19 S 4.783995 4.090213 5.064880 6.047158 5.669788 11 12 13 14 15 11 O 0.000000 12 C 2.808916 0.000000 13 H 2.856202 1.090650 0.000000 14 H 3.643831 1.087031 1.794524 0.000000 15 C 2.195962 2.888182 2.722796 3.974879 0.000000 16 H 2.226391 2.673703 2.121941 3.709366 1.083177 17 H 2.654285 3.953781 3.751935 5.037908 1.082933 18 O 2.586280 2.832678 2.751140 2.938625 4.211608 19 S 1.457134 2.200000 2.458831 2.660327 3.184233 16 17 18 19 16 H 0.000000 17 H 1.808502 0.000000 18 O 3.679071 4.951213 0.000000 19 S 2.984945 3.921339 1.435007 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 -1.500088 -1.560688 0.146745 2 6 0 -0.553829 -0.560111 0.626632 3 6 0 -0.921280 0.844834 0.480708 4 6 0 -2.203441 1.158121 -0.144095 5 6 0 -3.050805 0.184955 -0.554019 6 6 0 -2.688414 -1.208300 -0.401300 7 1 0 -1.218072 -2.606500 0.263707 8 1 0 -2.452287 2.213895 -0.258437 9 1 0 -4.013419 0.413458 -1.006848 10 1 0 -3.403626 -1.956866 -0.743408 11 8 0 1.469803 1.154405 -0.654021 12 6 0 0.702562 -0.935426 1.058859 13 1 0 1.264112 -0.334201 1.774895 14 1 0 0.978478 -1.984426 1.130311 15 6 0 -0.038482 1.842699 0.785970 16 1 0 0.839218 1.711975 1.407118 17 1 0 -0.201455 2.871105 0.488372 18 8 0 3.273968 -0.608668 -0.083578 19 16 0 1.986221 -0.205677 -0.571995 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0491106 0.6882672 0.5870917 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3089427502 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 -0.000325 -0.000211 -0.000112 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224337579544E-02 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9999 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 0.000297813 0.000221490 0.000115175 2 6 0.000249911 0.000033796 -0.000091972 3 6 0.000001170 -0.000749843 -0.000016605 4 6 0.000016759 -0.000032687 0.000042444 5 6 -0.000042499 -0.000147387 -0.000010145 6 6 -0.000021591 0.000179324 -0.000021414 7 1 -0.000066760 -0.000067546 -0.000019145 8 1 -0.000128621 0.000027214 -0.000037651 9 1 0.000030947 0.000132515 -0.000001590 10 1 0.000054341 -0.000136541 0.000023789 11 8 -0.002243529 0.001368482 0.002223747 12 6 -0.005114085 -0.001810937 0.006014913 13 1 -0.000057592 -0.000063754 0.000103854 14 1 -0.000072361 0.000142458 0.000016385 15 6 0.002578698 -0.001566321 -0.002432528 16 1 0.000076000 0.000145971 0.000224010 17 1 -0.000046240 0.000221665 -0.000025548 18 8 -0.000450448 0.000151330 -0.000217391 19 16 0.004938087 0.001950771 -0.005890327 ------------------------------------------------------------------- Cartesian Forces: Max 0.006014913 RMS 0.001658210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007132540 RMS 0.000825557 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -1.34D-05 DEPred=-1.35D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 4.3961D+00 6.7325D-02 Trust test= 9.97D-01 RLast= 2.24D-02 DXMaxT set to 2.61D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00354 0.01327 0.01574 0.01661 0.01819 Eigenvalues --- 0.02058 0.02077 0.02113 0.02124 0.02125 Eigenvalues --- 0.02172 0.03427 0.03953 0.04363 0.05022 Eigenvalues --- 0.05972 0.07339 0.09235 0.10068 0.10262 Eigenvalues --- 0.10899 0.12633 0.15642 0.16000 0.16014 Eigenvalues --- 0.16115 0.18149 0.21992 0.22528 0.22679 Eigenvalues --- 0.23841 0.31778 0.32254 0.32665 0.33098 Eigenvalues --- 0.34371 0.34837 0.34921 0.34969 0.35032 Eigenvalues --- 0.39287 0.40933 0.42677 0.43632 0.44793 Eigenvalues --- 0.46115 0.54061 0.62801 0.837671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-5.34643378D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11429 -0.00066 -0.21990 0.10627 Iteration 1 RMS(Cart)= 0.00208116 RMS(Int)= 0.00001189 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00001158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001158 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75593 -0.00028 -0.00051 -0.00027 -0.00078 2.75514 R2 2.56101 -0.00004 0.00027 -0.00002 0.00025 2.56127 R3 2.05879 0.00005 -0.00003 0.00019 0.00016 2.05895 R4 2.75808 -0.00042 -0.00003 -0.00048 -0.00050 2.75758 R5 2.60905 -0.00086 0.00032 -0.00185 -0.00153 2.60753 R6 2.75956 0.00013 -0.00042 0.00046 0.00004 2.75960 R7 2.58295 0.00054 0.00038 0.00042 0.00080 2.58375 R8 2.55855 -0.00004 0.00034 -0.00012 0.00021 2.55876 R9 2.06115 0.00005 0.00014 0.00013 0.00027 2.06142 R10 2.73574 -0.00009 -0.00060 0.00021 -0.00039 2.73535 R11 2.05615 0.00001 0.00006 0.00001 0.00008 2.05623 R12 2.06051 0.00004 0.00004 0.00009 0.00014 2.06065 R13 4.14977 -0.00282 0.00000 0.00000 0.00000 4.14977 R14 2.75358 -0.00005 0.00009 -0.00058 -0.00049 2.75309 R15 2.06103 0.00000 0.00031 -0.00003 0.00029 2.06132 R16 2.05419 -0.00015 -0.00041 -0.00021 -0.00062 2.05357 R17 4.15740 0.00713 0.00000 0.00000 0.00000 4.15740 R18 2.04691 0.00016 0.00008 0.00035 0.00043 2.04734 R19 2.04645 0.00022 -0.00018 0.00057 0.00040 2.04685 R20 2.71177 -0.00052 -0.00104 -0.00015 -0.00119 2.71058 A1 2.12187 0.00006 0.00015 0.00002 0.00017 2.12204 A2 2.04352 0.00006 0.00047 0.00030 0.00077 2.04429 A3 2.11764 -0.00011 -0.00061 -0.00032 -0.00093 2.11671 A4 2.05351 0.00010 0.00000 0.00031 0.00031 2.05382 A5 2.10245 0.00006 -0.00004 0.00005 0.00000 2.10244 A6 2.12008 -0.00015 0.00007 -0.00036 -0.00028 2.11981 A7 2.06048 -0.00006 -0.00011 -0.00028 -0.00039 2.06009 A8 2.11510 0.00031 0.00079 -0.00036 0.00044 2.11554 A9 2.10135 -0.00025 -0.00059 0.00056 -0.00003 2.10132 A10 2.12334 0.00003 0.00018 0.00015 0.00033 2.12366 A11 2.04074 0.00011 0.00065 0.00038 0.00103 2.04177 A12 2.11907 -0.00015 -0.00082 -0.00053 -0.00136 2.11772 A13 2.09803 -0.00009 -0.00012 -0.00013 -0.00025 2.09777 A14 2.12793 -0.00010 -0.00042 -0.00051 -0.00093 2.12700 A15 2.05723 0.00018 0.00054 0.00064 0.00118 2.05841 A16 2.10877 -0.00004 -0.00008 -0.00006 -0.00015 2.10862 A17 2.12177 -0.00013 -0.00044 -0.00058 -0.00102 2.12076 A18 2.05264 0.00017 0.00052 0.00064 0.00116 2.05380 A19 2.09332 0.00084 0.00020 -0.00152 -0.00132 2.09200 A20 2.12259 0.00011 -0.00043 0.00059 0.00017 2.12276 A21 2.11051 0.00003 0.00041 -0.00020 0.00020 2.11071 A22 1.78107 -0.00082 -0.00081 -0.00121 -0.00202 1.77904 A23 1.93706 -0.00006 -0.00034 -0.00026 -0.00061 1.93645 A24 1.57420 0.00000 0.00092 0.00081 0.00173 1.57593 A25 1.79335 0.00074 0.00066 0.00033 0.00100 1.79435 A26 1.63919 0.00055 -0.00050 -0.00106 -0.00154 1.63764 A27 2.16918 0.00011 0.00037 0.00084 0.00120 2.17039 A28 2.13498 -0.00007 0.00033 -0.00039 -0.00006 2.13491 A29 1.35068 0.00041 0.00155 0.00126 0.00280 1.35348 A30 1.79345 -0.00072 0.00123 0.00053 0.00176 1.79520 A31 1.97593 -0.00006 -0.00087 -0.00049 -0.00136 1.97457 A32 1.71586 -0.00097 0.00039 0.00076 0.00119 1.71705 A33 2.21345 0.00013 0.00160 0.00065 0.00231 2.21576 A34 1.74990 0.00045 0.00141 -0.00090 0.00057 1.75047 D1 -0.01430 -0.00020 0.00036 -0.00030 0.00005 -0.01425 D2 -3.02959 -0.00027 0.00004 -0.00028 -0.00024 -3.02983 D3 -3.13766 -0.00007 0.00023 -0.00017 0.00006 -3.13760 D4 0.13023 -0.00014 -0.00009 -0.00015 -0.00023 0.13000 D5 0.02126 -0.00002 -0.00046 -0.00017 -0.00062 0.02064 D6 -3.12179 0.00006 -0.00039 -0.00002 -0.00041 -3.12220 D7 -3.13934 -0.00015 -0.00031 -0.00030 -0.00061 -3.13995 D8 0.00080 -0.00007 -0.00025 -0.00015 -0.00040 0.00040 D9 -0.00851 0.00032 0.00021 0.00055 0.00076 -0.00776 D10 -3.03059 0.00035 -0.00066 0.00121 0.00055 -3.03004 D11 3.00543 0.00041 0.00052 0.00056 0.00107 3.00650 D12 -0.01665 0.00044 -0.00034 0.00121 0.00087 -0.01578 D13 -2.69662 0.00017 0.00090 -0.00119 -0.00029 -2.69692 D14 -0.09257 0.00034 -0.00001 -0.00098 -0.00098 -0.09355 D15 1.87988 0.00067 0.00043 -0.00155 -0.00112 1.87876 D16 0.57616 0.00008 0.00057 -0.00121 -0.00064 0.57552 D17 -3.10297 0.00024 -0.00033 -0.00100 -0.00133 -3.10430 D18 -1.13052 0.00058 0.00011 -0.00158 -0.00147 -1.13199 D19 0.02547 -0.00024 -0.00070 -0.00035 -0.00105 0.02442 D20 -3.12486 -0.00011 -0.00061 -0.00040 -0.00102 -3.12588 D21 3.04853 -0.00023 0.00025 -0.00106 -0.00081 3.04772 D22 -0.10180 -0.00010 0.00034 -0.00112 -0.00078 -0.10258 D23 1.02306 0.00087 0.00003 0.00128 0.00131 1.02436 D24 -0.32779 0.00000 -0.00148 0.00054 -0.00094 -0.32873 D25 2.90407 0.00035 0.00127 0.00109 0.00237 2.90644 D26 -1.99624 0.00089 -0.00089 0.00201 0.00112 -1.99513 D27 2.93609 0.00002 -0.00240 0.00127 -0.00113 2.93497 D28 -0.11523 0.00037 0.00036 0.00182 0.00218 -0.11305 D29 -0.01954 0.00002 0.00063 -0.00012 0.00051 -0.01904 D30 3.12578 0.00008 0.00045 0.00005 0.00050 3.12628 D31 3.13118 -0.00012 0.00053 -0.00007 0.00046 3.13164 D32 -0.00668 -0.00005 0.00035 0.00010 0.00045 -0.00623 D33 -0.00419 0.00011 -0.00004 0.00039 0.00035 -0.00384 D34 3.13880 0.00004 -0.00011 0.00025 0.00014 3.13895 D35 3.13382 0.00005 0.00012 0.00022 0.00035 3.13417 D36 -0.00637 -0.00003 0.00006 0.00008 0.00015 -0.00622 D37 -0.99042 0.00010 0.00180 -0.00269 -0.00089 -0.99131 D38 1.17871 0.00006 0.00217 -0.00168 0.00049 1.17920 D39 3.12148 0.00017 0.00132 -0.00207 -0.00074 3.12074 D40 0.07522 0.00009 -0.00151 0.00200 0.00049 0.07571 D41 -1.83641 0.00026 -0.00455 0.00226 -0.00226 -1.83866 D42 0.86995 0.00011 0.00096 -0.00016 0.00083 0.87078 D43 3.13782 0.00005 0.00344 0.00050 0.00393 -3.14144 D44 -1.26743 0.00011 0.00128 -0.00080 0.00050 -1.26693 D45 1.00044 0.00005 0.00376 -0.00014 0.00360 1.00404 D46 3.06815 0.00010 0.00135 -0.00077 0.00060 3.06876 D47 -0.94716 0.00004 0.00383 -0.00010 0.00371 -0.94346 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.009366 0.001800 NO RMS Displacement 0.002081 0.001200 NO Predicted change in Energy=-3.633309D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.596856 -1.506783 0.160624 2 6 0 -0.529428 -0.600494 0.566685 3 6 0 -0.752376 0.830937 0.391451 4 6 0 -2.022178 1.262080 -0.186686 5 6 0 -2.985692 0.374280 -0.528557 6 6 0 -2.765507 -1.044812 -0.347160 7 1 0 -1.422502 -2.573361 0.298927 8 1 0 -2.164680 2.334839 -0.323965 9 1 0 -3.938420 0.693029 -0.946519 10 1 0 -3.569955 -1.722860 -0.633848 11 8 0 1.599329 0.851300 -0.858287 12 6 0 0.698076 -1.095629 0.956614 13 1 0 1.352645 -0.538183 1.627912 14 1 0 0.864488 -2.165335 1.051259 15 6 0 0.244353 1.737113 0.625500 16 1 0 1.131606 1.532052 1.212440 17 1 0 0.176069 2.769113 0.303765 18 8 0 3.230258 -1.081496 -0.313486 19 16 0 1.971351 -0.553377 -0.753571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457960 0.000000 3 C 2.496269 1.459248 0.000000 4 C 2.822787 2.503008 1.460316 0.000000 5 C 2.437671 2.860590 2.458181 1.354040 0.000000 6 C 1.355363 2.456131 2.848978 2.429000 1.447484 7 H 1.089548 2.182081 3.470860 3.912293 3.437569 8 H 3.913478 3.476131 2.183608 1.090855 2.135348 9 H 3.398214 3.947684 3.458331 2.138492 1.088109 10 H 2.137989 3.456268 3.938511 3.391966 2.179552 11 O 4.100528 2.944462 2.663227 3.706090 4.621546 12 C 2.463607 1.379845 2.476868 3.776998 4.235153 13 H 3.433755 2.161547 2.799007 4.233573 4.929921 14 H 2.699098 2.150940 3.468031 4.648927 4.875382 15 C 3.758859 2.463047 1.367262 2.454072 3.690848 16 H 4.217267 2.779170 2.171399 3.460750 4.617754 17 H 4.631094 3.452695 2.150866 2.709978 4.052742 18 O 4.868951 3.891183 4.473892 5.752957 6.387768 19 S 3.804843 2.828284 3.262834 4.423292 5.048114 6 7 8 9 10 6 C 0.000000 7 H 2.134842 0.000000 8 H 3.432721 5.002924 0.000000 9 H 2.180607 4.307003 2.495850 0.000000 10 H 1.090447 2.490979 4.305316 2.463747 0.000000 11 O 4.786260 4.711572 4.080950 5.540712 5.779115 12 C 3.701192 2.667039 4.647943 5.321495 4.597726 13 H 4.595298 3.689118 4.943244 6.011568 5.545360 14 H 4.048211 2.441887 5.596308 5.935426 4.764415 15 C 4.212415 4.633060 2.657481 4.588785 5.301540 16 H 4.925452 4.920609 3.724313 5.574067 6.008986 17 H 4.860309 5.576511 2.462061 4.775181 5.923651 18 O 5.995973 4.924317 6.385673 7.412126 6.837901 19 S 4.779592 4.087337 5.062915 6.042859 5.664636 11 12 13 14 15 11 O 0.000000 12 C 2.810099 0.000000 13 H 2.858794 1.090801 0.000000 14 H 3.645057 1.086702 1.794003 0.000000 15 C 2.195962 2.887893 2.722152 3.974284 0.000000 16 H 2.229372 2.675464 2.123052 3.710526 1.083404 17 H 2.655945 3.954104 3.751787 5.038000 1.083144 18 O 2.586975 2.832896 2.754932 2.938385 4.212111 19 S 1.456874 2.200000 2.460588 2.661008 3.182877 16 17 18 19 16 H 0.000000 17 H 1.808054 0.000000 18 O 3.682856 4.953409 0.000000 19 S 2.986535 3.921727 1.434375 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 -1.497820 -1.560521 0.147744 2 6 0 -0.552833 -0.559474 0.627901 3 6 0 -0.920347 0.845069 0.480941 4 6 0 -2.202456 1.157228 -0.144581 5 6 0 -3.049042 0.183540 -0.555248 6 6 0 -2.685868 -1.209230 -0.401933 7 1 0 -1.216144 -2.606437 0.265356 8 1 0 -2.453206 2.212634 -0.259502 9 1 0 -4.011190 0.412541 -1.008914 10 1 0 -3.399425 -1.959336 -0.744357 11 8 0 1.468235 1.154533 -0.655580 12 6 0 0.702417 -0.933735 1.061778 13 1 0 1.263148 -0.331618 1.777936 14 1 0 0.978461 -1.982214 1.135337 15 6 0 -0.038003 1.843973 0.786006 16 1 0 0.839467 1.715641 1.408375 17 1 0 -0.202545 2.872609 0.489301 18 8 0 3.271821 -0.610668 -0.086738 19 16 0 1.984043 -0.205365 -0.571290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0471995 0.6891242 0.5877936 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3467332228 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 0.000291 -0.000051 -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) = -0.224756286661E-02 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9999 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 -0.000078601 0.000032319 -0.000029395 2 6 -0.000231668 0.000321083 -0.000144736 3 6 0.000166543 -0.000143637 0.000016146 4 6 -0.000044218 0.000048096 -0.000005254 5 6 0.000019567 -0.000024619 -0.000002246 6 6 0.000024770 0.000011193 0.000017312 7 1 -0.000001347 -0.000029389 -0.000005489 8 1 0.000004786 -0.000016527 0.000009066 9 1 0.000019762 0.000026626 0.000009829 10 1 0.000021173 -0.000027412 0.000007190 11 8 -0.002237366 0.001455991 0.002366084 12 6 -0.004384266 -0.001936055 0.006401792 13 1 -0.000027105 -0.000073983 -0.000000237 14 1 0.000011862 -0.000058701 -0.000017905 15 6 0.002251023 -0.001673477 -0.002353548 16 1 -0.000060137 0.000016644 0.000049257 17 1 -0.000057212 0.000079034 -0.000102717 18 8 -0.000051456 0.000047843 -0.000043154 19 16 0.004653889 0.001944970 -0.006171995 ------------------------------------------------------------------- Cartesian Forces: Max 0.006401792 RMS 0.001643204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007177131 RMS 0.000819883 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -4.19D-06 DEPred=-3.63D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 4.3961D+00 3.4396D-02 Trust test= 1.15D+00 RLast= 1.15D-02 DXMaxT set to 2.61D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00363 0.01403 0.01564 0.01664 0.01897 Eigenvalues --- 0.02050 0.02077 0.02115 0.02124 0.02126 Eigenvalues --- 0.02173 0.03538 0.03870 0.04401 0.05206 Eigenvalues --- 0.05988 0.07124 0.08158 0.09328 0.10056 Eigenvalues --- 0.10836 0.12469 0.15647 0.16000 0.16032 Eigenvalues --- 0.16068 0.18142 0.22001 0.22555 0.22742 Eigenvalues --- 0.23898 0.32117 0.32280 0.32539 0.33328 Eigenvalues --- 0.34429 0.34851 0.34926 0.34993 0.35036 Eigenvalues --- 0.39625 0.41012 0.42538 0.44195 0.45566 Eigenvalues --- 0.48101 0.56717 0.62107 0.834391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.60941603D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94518 0.13032 -0.07099 -0.03787 0.03337 Iteration 1 RMS(Cart)= 0.00066265 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000359 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75514 0.00004 -0.00006 -0.00004 -0.00010 2.75505 R2 2.56127 -0.00006 0.00007 -0.00008 -0.00001 2.56126 R3 2.05895 0.00003 0.00000 0.00008 0.00008 2.05903 R4 2.75758 -0.00021 -0.00006 -0.00042 -0.00047 2.75711 R5 2.60753 0.00008 0.00022 0.00038 0.00060 2.60813 R6 2.75960 0.00002 -0.00008 0.00003 -0.00005 2.75955 R7 2.58375 0.00002 -0.00021 -0.00002 -0.00022 2.58353 R8 2.55876 -0.00003 0.00008 -0.00004 0.00004 2.55881 R9 2.06142 -0.00002 0.00003 -0.00003 0.00000 2.06142 R10 2.73535 -0.00001 -0.00012 -0.00009 -0.00021 2.73514 R11 2.05623 -0.00001 0.00002 -0.00004 -0.00002 2.05621 R12 2.06065 0.00000 0.00002 0.00000 0.00002 2.06066 R13 4.14977 -0.00281 0.00000 0.00000 0.00000 4.14977 R14 2.75309 0.00006 -0.00009 -0.00001 -0.00010 2.75299 R15 2.06132 -0.00005 0.00008 -0.00020 -0.00012 2.06120 R16 2.05357 0.00006 -0.00009 0.00010 0.00001 2.05358 R17 4.15740 0.00718 0.00000 0.00000 0.00000 4.15740 R18 2.04734 -0.00003 0.00001 -0.00008 -0.00007 2.04726 R19 2.04685 0.00011 -0.00004 0.00033 0.00029 2.04713 R20 2.71058 -0.00008 -0.00036 0.00010 -0.00027 2.71031 A1 2.12204 0.00000 0.00006 0.00001 0.00007 2.12211 A2 2.04429 0.00001 0.00011 0.00011 0.00022 2.04451 A3 2.11671 -0.00001 -0.00017 -0.00012 -0.00029 2.11642 A4 2.05382 0.00001 -0.00003 0.00001 -0.00002 2.05380 A5 2.10244 0.00020 0.00001 -0.00006 -0.00005 2.10239 A6 2.11981 -0.00021 0.00002 0.00005 0.00008 2.11988 A7 2.06009 0.00001 0.00000 0.00008 0.00007 2.06016 A8 2.11554 0.00026 0.00020 0.00013 0.00033 2.11587 A9 2.10132 -0.00028 -0.00018 -0.00022 -0.00040 2.10092 A10 2.12366 0.00000 0.00005 -0.00005 0.00000 2.12366 A11 2.04177 -0.00001 0.00016 0.00009 0.00025 2.04202 A12 2.11772 0.00001 -0.00021 -0.00003 -0.00024 2.11748 A13 2.09777 -0.00001 -0.00004 -0.00002 -0.00006 2.09771 A14 2.12700 -0.00003 -0.00011 -0.00025 -0.00036 2.12664 A15 2.05841 0.00004 0.00015 0.00027 0.00042 2.05883 A16 2.10862 -0.00002 -0.00003 -0.00002 -0.00005 2.10858 A17 2.12076 -0.00003 -0.00012 -0.00027 -0.00038 2.12037 A18 2.05380 0.00004 0.00015 0.00028 0.00043 2.05424 A19 2.09200 0.00099 0.00022 -0.00074 -0.00052 2.09148 A20 2.12276 0.00009 -0.00005 0.00035 0.00030 2.12306 A21 2.11071 0.00010 0.00011 -0.00020 -0.00009 2.11062 A22 1.77904 -0.00082 -0.00028 -0.00045 -0.00073 1.77831 A23 1.93645 -0.00006 -0.00006 -0.00015 -0.00021 1.93624 A24 1.57593 -0.00007 0.00017 0.00062 0.00080 1.57673 A25 1.79435 0.00070 0.00013 -0.00008 0.00005 1.79440 A26 1.63764 0.00075 -0.00019 -0.00028 -0.00047 1.63718 A27 2.17039 0.00006 0.00009 0.00026 0.00036 2.17074 A28 2.13491 -0.00013 0.00002 -0.00048 -0.00046 2.13445 A29 1.35348 0.00022 0.00028 0.00107 0.00135 1.35484 A30 1.79520 -0.00079 0.00034 -0.00059 -0.00025 1.79495 A31 1.97457 0.00005 -0.00015 0.00021 0.00006 1.97463 A32 1.71705 -0.00109 -0.00005 0.00065 0.00061 1.71766 A33 2.21576 0.00013 0.00086 -0.00134 -0.00046 2.21529 A34 1.75047 0.00041 0.00062 -0.00002 0.00062 1.75109 D1 -0.01425 -0.00020 0.00014 -0.00037 -0.00023 -0.01448 D2 -3.02983 -0.00023 0.00008 -0.00033 -0.00025 -3.03008 D3 -3.13760 -0.00008 0.00013 -0.00040 -0.00027 -3.13788 D4 0.13000 -0.00012 0.00007 -0.00036 -0.00029 0.12971 D5 0.02064 0.00000 -0.00009 0.00000 -0.00009 0.02055 D6 -3.12220 0.00006 -0.00007 -0.00003 -0.00011 -3.12231 D7 -3.13995 -0.00012 -0.00007 0.00004 -0.00003 -3.13998 D8 0.00040 -0.00006 -0.00006 0.00000 -0.00005 0.00035 D9 -0.00776 0.00029 -0.00006 0.00056 0.00050 -0.00725 D10 -3.03004 0.00033 -0.00023 0.00077 0.00053 -3.02951 D11 3.00650 0.00036 -0.00001 0.00052 0.00051 3.00701 D12 -0.01578 0.00040 -0.00018 0.00072 0.00054 -0.01524 D13 -2.69692 0.00009 0.00002 0.00038 0.00039 -2.69652 D14 -0.09355 0.00035 -0.00001 0.00034 0.00033 -0.09322 D15 1.87876 0.00067 0.00001 -0.00019 -0.00019 1.87857 D16 0.57552 0.00004 -0.00004 0.00042 0.00038 0.57591 D17 -3.10430 0.00030 -0.00006 0.00038 0.00032 -3.10398 D18 -1.13199 0.00062 -0.00005 -0.00015 -0.00020 -1.13219 D19 0.02442 -0.00021 -0.00006 -0.00043 -0.00049 0.02393 D20 -3.12588 -0.00009 -0.00010 -0.00030 -0.00041 -3.12628 D21 3.04772 -0.00021 0.00013 -0.00061 -0.00047 3.04724 D22 -0.10258 -0.00009 0.00009 -0.00048 -0.00039 -0.10297 D23 1.02436 0.00078 0.00003 0.00026 0.00029 1.02465 D24 -0.32873 0.00001 -0.00018 -0.00083 -0.00100 -0.32974 D25 2.90644 0.00029 0.00032 -0.00078 -0.00046 2.90598 D26 -1.99513 0.00080 -0.00016 0.00045 0.00029 -1.99483 D27 2.93497 0.00004 -0.00036 -0.00064 -0.00100 2.93396 D28 -0.11305 0.00031 0.00014 -0.00059 -0.00046 -0.11351 D29 -0.01904 0.00001 0.00012 0.00007 0.00018 -0.01885 D30 3.12628 0.00007 0.00007 0.00007 0.00014 3.12642 D31 3.13164 -0.00011 0.00016 -0.00007 0.00009 3.13173 D32 -0.00623 -0.00005 0.00010 -0.00006 0.00005 -0.00618 D33 -0.00384 0.00010 -0.00004 0.00016 0.00012 -0.00373 D34 3.13895 0.00004 -0.00006 0.00019 0.00013 3.13908 D35 3.13417 0.00004 0.00001 0.00015 0.00016 3.13433 D36 -0.00622 -0.00002 -0.00001 0.00018 0.00018 -0.00605 D37 -0.99131 0.00006 0.00052 -0.00154 -0.00102 -0.99232 D38 1.17920 -0.00005 0.00064 -0.00128 -0.00064 1.17856 D39 3.12074 0.00015 0.00047 -0.00080 -0.00033 3.12041 D40 0.07571 -0.00008 -0.00057 0.00156 0.00099 0.07670 D41 -1.83866 0.00024 -0.00177 0.00161 -0.00015 -1.83881 D42 0.87078 0.00006 0.00036 -0.00118 -0.00081 0.86997 D43 -3.14144 -0.00005 0.00152 -0.00240 -0.00087 3.14088 D44 -1.26693 0.00010 0.00041 -0.00164 -0.00122 -1.26815 D45 1.00404 -0.00001 0.00158 -0.00286 -0.00129 1.00275 D46 3.06876 0.00011 0.00042 -0.00163 -0.00121 3.06755 D47 -0.94346 0.00000 0.00158 -0.00284 -0.00127 -0.94473 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.002430 0.001800 NO RMS Displacement 0.000663 0.001200 YES Predicted change in Energy=-6.302480D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.596762 -1.506647 0.160511 2 6 0 -0.529399 -0.600512 0.566895 3 6 0 -0.752114 0.830691 0.391597 4 6 0 -2.021893 1.262071 -0.186346 5 6 0 -2.985452 0.374404 -0.528526 6 6 0 -2.765325 -1.044622 -0.347419 7 1 0 -1.422681 -2.573346 0.298549 8 1 0 -2.164579 2.334835 -0.323410 9 1 0 -3.938004 0.693690 -0.946444 10 1 0 -3.569449 -1.722978 -0.634317 11 8 0 1.598273 0.850774 -0.859366 12 6 0 0.698174 -1.095972 0.957324 13 1 0 1.352643 -0.539074 1.629070 14 1 0 0.864369 -2.165741 1.051706 15 6 0 0.244442 1.736987 0.625227 16 1 0 1.131526 1.532822 1.212662 17 1 0 0.175650 2.768867 0.302705 18 8 0 3.230400 -1.080210 -0.313975 19 16 0 1.970760 -0.553626 -0.753344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457907 0.000000 3 C 2.495992 1.458997 0.000000 4 C 2.822560 2.502824 1.460290 0.000000 5 C 2.437536 2.860526 2.458174 1.354063 0.000000 6 C 1.355359 2.456129 2.848852 2.428882 1.447374 7 H 1.089590 2.182209 3.470704 3.912110 3.437374 8 H 3.913256 3.476021 2.183745 1.090856 2.135226 9 H 3.398271 3.947626 3.458182 2.138291 1.088097 10 H 2.137766 3.456118 3.938414 3.392069 2.179738 11 O 4.099492 2.944051 2.662636 3.705094 4.620272 12 C 2.463797 1.380163 2.476976 3.777183 4.235428 13 H 3.433927 2.161960 2.799571 4.234070 4.930388 14 H 2.699222 2.151179 3.468049 4.648997 4.875509 15 C 3.758611 2.462953 1.367143 2.453665 3.690528 16 H 4.217694 2.779712 2.171459 3.460430 4.617702 17 H 4.630516 3.452478 2.150622 2.709021 4.051785 18 O 4.869135 3.891288 4.473230 5.752316 6.387389 19 S 3.804024 2.827724 3.262095 4.422615 5.047358 6 7 8 9 10 6 C 0.000000 7 H 2.134705 0.000000 8 H 3.432520 5.002748 0.000000 9 H 2.180765 4.307016 2.495308 0.000000 10 H 1.090456 2.490377 4.305365 2.464456 0.000000 11 O 4.784934 4.710788 4.080287 5.539190 5.777560 12 C 3.701461 2.667329 4.648233 5.321783 4.597724 13 H 4.595622 3.689306 4.943923 6.011982 5.545408 14 H 4.048349 2.442127 5.596485 5.935633 4.764184 15 C 4.212135 4.633033 2.657201 4.588189 5.301281 16 H 4.925699 4.921401 3.723849 5.573690 6.009220 17 H 4.859494 5.576192 2.461113 4.773770 5.922875 18 O 5.995923 4.925018 6.385015 7.411663 6.837669 19 S 4.778739 4.086709 5.062517 6.042068 5.663521 11 12 13 14 15 11 O 0.000000 12 C 2.810758 0.000000 13 H 2.860825 1.090738 0.000000 14 H 3.645569 1.086708 1.793825 0.000000 15 C 2.195962 2.888221 2.723282 3.974605 0.000000 16 H 2.230772 2.676481 2.124862 3.711690 1.083365 17 H 2.655814 3.954559 3.753269 5.038421 1.083295 18 O 2.586501 2.833481 2.755761 2.939654 4.211252 19 S 1.456820 2.200000 2.461336 2.661057 3.182380 16 17 18 19 16 H 0.000000 17 H 1.808184 0.000000 18 O 3.682910 4.952492 0.000000 19 S 2.987099 3.921303 1.434234 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 -1.497638 -1.560392 0.147394 2 6 0 -0.552723 -0.559595 0.628053 3 6 0 -0.919979 0.844773 0.481264 4 6 0 -2.202088 1.157266 -0.144029 5 6 0 -3.048710 0.183783 -0.555183 6 6 0 -2.685587 -1.208943 -0.402386 7 1 0 -1.216208 -2.606469 0.264554 8 1 0 -2.453030 2.212669 -0.258572 9 1 0 -4.010735 0.413410 -1.008762 10 1 0 -3.398772 -1.959258 -0.745153 11 8 0 1.467399 1.154053 -0.656454 12 6 0 0.702600 -0.934257 1.062383 13 1 0 1.263257 -0.332829 1.779081 14 1 0 0.978448 -1.982826 1.135497 15 6 0 -0.037809 1.843741 0.786089 16 1 0 0.839363 1.716163 1.408963 17 1 0 -0.202805 2.872278 0.488741 18 8 0 3.271946 -0.609331 -0.087181 19 16 0 1.983583 -0.205574 -0.571049 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0472950 0.6892451 0.5879436 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3554397746 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 -0.000048 -0.000023 -0.000014 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) = -0.224825176235E-02 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9999 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 -0.000039924 -0.000029103 -0.000017298 2 6 0.000041506 0.000088544 0.000000525 3 6 0.000031510 -0.000114395 0.000001477 4 6 -0.000090943 0.000038710 -0.000047395 5 6 0.000006001 0.000038427 -0.000004757 6 6 0.000004709 -0.000041713 0.000007382 7 1 0.000019801 -0.000007790 0.000004043 8 1 0.000025591 -0.000012618 0.000016327 9 1 -0.000000895 -0.000006941 0.000005619 10 1 -0.000003090 0.000004865 -0.000001661 11 8 -0.002307199 0.001540304 0.002423099 12 6 -0.004604704 -0.001843888 0.006258708 13 1 -0.000036950 -0.000043460 -0.000024117 14 1 -0.000005269 -0.000047470 -0.000021063 15 6 0.002382337 -0.001494302 -0.002353226 16 1 -0.000041617 -0.000008555 0.000013932 17 1 -0.000026690 0.000036878 -0.000072196 18 8 0.000065116 -0.000036007 0.000024052 19 16 0.004580709 0.001938512 -0.006213451 ------------------------------------------------------------------- Cartesian Forces: Max 0.006258708 RMS 0.001644774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007142086 RMS 0.000817463 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -6.89D-07 DEPred=-6.30D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.77D-03 DXMaxT set to 2.61D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00345 0.01393 0.01536 0.01667 0.01880 Eigenvalues --- 0.02039 0.02077 0.02115 0.02124 0.02126 Eigenvalues --- 0.02186 0.03247 0.04039 0.04376 0.05166 Eigenvalues --- 0.05668 0.06625 0.07984 0.09602 0.10285 Eigenvalues --- 0.11138 0.12256 0.15941 0.15996 0.16006 Eigenvalues --- 0.16269 0.18058 0.21998 0.22569 0.22758 Eigenvalues --- 0.23957 0.31467 0.32179 0.32278 0.33402 Eigenvalues --- 0.34625 0.34885 0.34923 0.34971 0.35269 Eigenvalues --- 0.40289 0.41162 0.41518 0.43928 0.45572 Eigenvalues --- 0.49251 0.60265 0.63528 0.856121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.24914441D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24099 -0.21755 -0.04958 0.02089 0.00525 Iteration 1 RMS(Cart)= 0.00052540 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75505 0.00004 -0.00001 0.00008 0.00007 2.75512 R2 2.56126 0.00000 -0.00002 0.00006 0.00004 2.56130 R3 2.05903 0.00001 0.00003 0.00003 0.00006 2.05909 R4 2.75711 -0.00008 -0.00017 -0.00009 -0.00026 2.75684 R5 2.60813 -0.00021 0.00008 -0.00008 0.00000 2.60813 R6 2.75955 0.00007 0.00004 0.00012 0.00016 2.75970 R7 2.58353 0.00020 0.00003 0.00004 0.00007 2.58360 R8 2.55881 0.00000 0.00000 0.00004 0.00003 2.55884 R9 2.06142 -0.00002 -0.00001 -0.00003 -0.00004 2.06138 R10 2.73514 0.00004 -0.00003 0.00008 0.00005 2.73519 R11 2.05621 0.00000 -0.00001 0.00000 -0.00001 2.05619 R12 2.06066 0.00000 0.00000 0.00000 0.00001 2.06067 R13 4.14977 -0.00286 0.00000 0.00000 0.00000 4.14977 R14 2.75299 0.00015 -0.00004 0.00023 0.00019 2.75318 R15 2.06120 -0.00006 -0.00006 -0.00015 -0.00021 2.06099 R16 2.05358 0.00004 0.00002 0.00012 0.00014 2.05372 R17 4.15740 0.00714 0.00000 0.00000 0.00000 4.15740 R18 2.04726 -0.00002 -0.00002 -0.00009 -0.00010 2.04716 R19 2.04713 0.00006 0.00012 0.00015 0.00026 2.04739 R20 2.71031 0.00008 -0.00009 0.00014 0.00005 2.71036 A1 2.12211 -0.00001 0.00001 -0.00004 -0.00002 2.12209 A2 2.04451 -0.00001 0.00005 -0.00007 -0.00002 2.04449 A3 2.11642 0.00002 -0.00006 0.00010 0.00004 2.11646 A4 2.05380 0.00002 0.00001 0.00005 0.00006 2.05386 A5 2.10239 0.00017 -0.00004 -0.00005 -0.00009 2.10230 A6 2.11988 -0.00019 0.00003 0.00000 0.00003 2.11992 A7 2.06016 0.00000 0.00001 0.00001 0.00003 2.06019 A8 2.11587 0.00021 0.00009 -0.00011 -0.00001 2.11585 A9 2.10092 -0.00021 -0.00011 0.00008 -0.00003 2.10089 A10 2.12366 0.00000 -0.00001 -0.00003 -0.00004 2.12362 A11 2.04202 -0.00003 0.00005 -0.00013 -0.00008 2.04194 A12 2.11748 0.00003 -0.00005 0.00017 0.00012 2.11760 A13 2.09771 0.00000 -0.00001 0.00002 0.00000 2.09772 A14 2.12664 0.00001 -0.00010 0.00003 -0.00007 2.12656 A15 2.05883 0.00000 0.00012 -0.00005 0.00007 2.05890 A16 2.10858 -0.00001 -0.00001 -0.00001 -0.00002 2.10855 A17 2.12037 0.00001 -0.00011 0.00004 -0.00007 2.12031 A18 2.05424 0.00000 0.00012 -0.00003 0.00009 2.05433 A19 2.09148 0.00100 -0.00002 -0.00045 -0.00047 2.09101 A20 2.12306 0.00009 0.00010 0.00020 0.00029 2.12336 A21 2.11062 0.00006 -0.00009 -0.00016 -0.00025 2.11037 A22 1.77831 -0.00073 -0.00015 -0.00009 -0.00024 1.77808 A23 1.93624 -0.00003 -0.00001 -0.00003 -0.00004 1.93619 A24 1.57673 -0.00012 0.00020 0.00027 0.00047 1.57720 A25 1.79440 0.00068 -0.00003 -0.00014 -0.00017 1.79423 A26 1.63718 0.00075 -0.00013 -0.00025 -0.00038 1.63680 A27 2.17074 0.00003 0.00009 0.00006 0.00015 2.17090 A28 2.13445 -0.00009 -0.00016 -0.00029 -0.00045 2.13400 A29 1.35484 0.00017 0.00033 0.00056 0.00089 1.35572 A30 1.79495 -0.00079 -0.00009 -0.00042 -0.00051 1.79445 A31 1.97463 0.00004 0.00006 0.00025 0.00031 1.97494 A32 1.71766 -0.00111 0.00006 0.00021 0.00027 1.71793 A33 2.21529 0.00014 -0.00011 -0.00003 -0.00014 2.21515 A34 1.75109 0.00040 0.00044 -0.00038 0.00006 1.75115 D1 -0.01448 -0.00020 -0.00004 -0.00026 -0.00029 -0.01477 D2 -3.03008 -0.00023 -0.00005 -0.00026 -0.00031 -3.03039 D3 -3.13788 -0.00008 -0.00005 -0.00021 -0.00026 -3.13814 D4 0.12971 -0.00011 -0.00006 -0.00022 -0.00028 0.12943 D5 0.02055 0.00000 -0.00002 0.00007 0.00005 0.02060 D6 -3.12231 0.00007 -0.00001 0.00007 0.00006 -3.12225 D7 -3.13998 -0.00012 0.00000 0.00002 0.00002 -3.13996 D8 0.00035 -0.00005 0.00000 0.00002 0.00002 0.00037 D9 -0.00725 0.00029 0.00009 0.00026 0.00035 -0.00691 D10 -3.02951 0.00033 0.00010 0.00042 0.00051 -3.02899 D11 3.00701 0.00035 0.00010 0.00026 0.00036 3.00737 D12 -0.01524 0.00039 0.00011 0.00042 0.00052 -0.01472 D13 -2.69652 0.00010 0.00012 0.00014 0.00027 -2.69625 D14 -0.09322 0.00034 0.00013 0.00015 0.00027 -0.09295 D15 1.87857 0.00069 -0.00006 -0.00018 -0.00024 1.87833 D16 0.57591 0.00005 0.00011 0.00014 0.00025 0.57616 D17 -3.10398 0.00029 0.00011 0.00014 0.00025 -3.10373 D18 -1.13219 0.00064 -0.00007 -0.00018 -0.00026 -1.13244 D19 0.02393 -0.00020 -0.00009 -0.00009 -0.00018 0.02375 D20 -3.12628 -0.00009 -0.00006 -0.00024 -0.00030 -3.12658 D21 3.04724 -0.00021 -0.00009 -0.00026 -0.00034 3.04690 D22 -0.10297 -0.00010 -0.00005 -0.00041 -0.00046 -0.10343 D23 1.02465 0.00076 0.00002 0.00029 0.00030 1.02495 D24 -0.32974 0.00003 -0.00029 -0.00022 -0.00050 -0.33024 D25 2.90598 0.00029 -0.00023 -0.00047 -0.00070 2.90528 D26 -1.99483 0.00079 0.00001 0.00045 0.00047 -1.99437 D27 2.93396 0.00006 -0.00029 -0.00005 -0.00034 2.93362 D28 -0.11351 0.00032 -0.00023 -0.00030 -0.00053 -0.11404 D29 -0.01885 0.00000 0.00004 -0.00011 -0.00006 -0.01892 D30 3.12642 0.00006 0.00004 -0.00017 -0.00013 3.12629 D31 3.13173 -0.00012 0.00001 0.00005 0.00006 3.13179 D32 -0.00618 -0.00005 0.00000 -0.00001 -0.00001 -0.00619 D33 -0.00373 0.00010 0.00002 0.00012 0.00013 -0.00359 D34 3.13908 0.00004 0.00001 0.00011 0.00013 3.13921 D35 3.13433 0.00004 0.00002 0.00018 0.00020 3.13452 D36 -0.00605 -0.00002 0.00001 0.00018 0.00019 -0.00586 D37 -0.99232 0.00009 -0.00010 -0.00148 -0.00158 -0.99391 D38 1.17856 -0.00005 0.00000 -0.00140 -0.00140 1.17716 D39 3.12041 0.00013 0.00013 -0.00100 -0.00087 3.11954 D40 0.07670 -0.00005 0.00013 0.00141 0.00154 0.07824 D41 -1.83881 0.00031 -0.00046 0.00174 0.00128 -1.83753 D42 0.86997 0.00009 -0.00010 -0.00092 -0.00102 0.86895 D43 3.14088 -0.00002 -0.00005 -0.00100 -0.00105 3.13983 D44 -1.26815 0.00012 -0.00023 -0.00118 -0.00141 -1.26956 D45 1.00275 0.00001 -0.00018 -0.00126 -0.00144 1.00131 D46 3.06755 0.00012 -0.00027 -0.00120 -0.00147 3.06608 D47 -0.94473 0.00001 -0.00022 -0.00128 -0.00150 -0.94622 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002166 0.001800 NO RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-1.956476D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.596628 -1.506632 0.160281 2 6 0 -0.529365 -0.600452 0.566961 3 6 0 -0.751994 0.830629 0.391724 4 6 0 -2.021871 1.262153 -0.186105 5 6 0 -2.985438 0.374504 -0.528380 6 6 0 -2.765230 -1.044578 -0.347590 7 1 0 -1.422415 -2.573373 0.298092 8 1 0 -2.164515 2.334944 -0.322827 9 1 0 -3.938040 0.693913 -0.946075 10 1 0 -3.569257 -1.722994 -0.634641 11 8 0 1.597256 0.850329 -0.860513 12 6 0 0.698089 -1.096002 0.957652 13 1 0 1.352472 -0.539583 1.629699 14 1 0 0.864035 -2.165914 1.051699 15 6 0 0.244736 1.736860 0.625085 16 1 0 1.131755 1.532920 1.212597 17 1 0 0.175774 2.768631 0.301786 18 8 0 3.230624 -1.079095 -0.313209 19 16 0 1.970592 -0.553847 -0.753139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457944 0.000000 3 C 2.495949 1.458857 0.000000 4 C 2.822585 2.502794 1.460372 0.000000 5 C 2.437564 2.860525 2.458234 1.354080 0.000000 6 C 1.355381 2.456165 2.848879 2.428924 1.447402 7 H 1.089623 2.182257 3.470657 3.912167 3.437452 8 H 3.913258 3.475915 2.183749 1.090834 2.135296 9 H 3.398327 3.947623 3.458220 2.138260 1.088091 10 H 2.137751 3.456138 3.938450 3.392152 2.179825 11 O 4.098558 2.943631 2.662228 3.704389 4.619286 12 C 2.463766 1.380164 2.476877 3.777202 4.235451 13 H 3.433885 2.162042 2.799793 4.234335 4.930550 14 H 2.698915 2.151094 3.467908 4.648898 4.875327 15 C 3.758577 2.462851 1.367180 2.453748 3.690598 16 H 4.217857 2.779828 2.171533 3.460497 4.617814 17 H 4.630260 3.452283 2.150510 2.708718 4.051454 18 O 4.869224 3.891184 4.472719 5.752069 6.387384 19 S 3.803576 2.827476 3.261895 4.422572 5.047235 6 7 8 9 10 6 C 0.000000 7 H 2.134777 0.000000 8 H 3.432585 5.002781 0.000000 9 H 2.180830 4.307143 2.495358 0.000000 10 H 1.090461 2.490395 4.305507 2.464636 0.000000 11 O 4.783832 4.709831 4.079719 5.538167 5.776319 12 C 3.701470 2.667242 4.648173 5.321810 4.597691 13 H 4.595668 3.689102 4.944134 6.012125 5.545369 14 H 4.048082 2.441679 5.596352 5.935456 4.763822 15 C 4.212172 4.632971 2.657204 4.588234 5.301324 16 H 4.925868 4.921559 3.723730 5.573744 6.009391 17 H 4.859193 5.575950 2.460727 4.773372 5.922571 18 O 5.996052 4.925172 6.384612 7.411735 6.837858 19 S 4.778420 4.086082 5.062547 6.042024 5.663115 11 12 13 14 15 11 O 0.000000 12 C 2.811125 0.000000 13 H 2.862330 1.090627 0.000000 14 H 3.645804 1.086782 1.793769 0.000000 15 C 2.195962 2.888119 2.723696 3.974566 0.000000 16 H 2.231683 2.676620 2.125550 3.711999 1.083312 17 H 2.655453 3.954536 3.753965 5.038433 1.083434 18 O 2.586525 2.833567 2.755616 2.940219 4.210169 19 S 1.456921 2.200000 2.461747 2.660952 3.182046 16 17 18 19 16 H 0.000000 17 H 1.808441 0.000000 18 O 3.681842 4.951295 0.000000 19 S 2.987033 3.920854 1.434261 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 -1.497453 -1.560368 0.146997 2 6 0 -0.552612 -0.559634 0.628046 3 6 0 -0.919759 0.844648 0.481555 4 6 0 -2.202016 1.157386 -0.143502 5 6 0 -3.048683 0.183999 -0.554850 6 6 0 -2.685474 -1.208794 -0.402602 7 1 0 -1.215886 -2.606487 0.263759 8 1 0 -2.452925 2.212830 -0.257525 9 1 0 -4.010804 0.413819 -1.008113 10 1 0 -3.398581 -1.959090 -0.745591 11 8 0 1.466525 1.153604 -0.657591 12 6 0 0.702611 -0.934493 1.062499 13 1 0 1.263272 -0.333679 1.779540 14 1 0 0.978230 -1.983236 1.135085 15 6 0 -0.037363 1.843517 0.786219 16 1 0 0.839752 1.716045 1.409103 17 1 0 -0.202483 2.872002 0.488251 18 8 0 3.272060 -0.608275 -0.086683 19 16 0 1.983453 -0.205775 -0.571030 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0474398 0.6892919 0.5880223 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3596040677 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 -0.000025 -0.000023 -0.000008 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) = -0.224851275004E-02 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9999 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 -0.000044773 -0.000014489 -0.000017767 2 6 0.000007339 0.000021283 0.000018265 3 6 -0.000021235 -0.000041327 -0.000019254 4 6 -0.000048799 -0.000003059 -0.000020364 5 6 0.000027713 0.000034884 0.000008959 6 6 0.000028377 -0.000030615 0.000013964 7 1 0.000012138 0.000012095 0.000001013 8 1 0.000018262 -0.000010176 0.000008306 9 1 -0.000003219 -0.000014461 0.000001417 10 1 -0.000003941 0.000015663 -0.000003129 11 8 -0.002295004 0.001488323 0.002480842 12 6 -0.004588074 -0.001925727 0.006207106 13 1 -0.000015411 -0.000010709 -0.000011565 14 1 -0.000000683 -0.000020692 -0.000011547 15 6 0.002342077 -0.001441670 -0.002445933 16 1 -0.000031149 -0.000009485 0.000006019 17 1 -0.000003193 -0.000007970 -0.000025418 18 8 0.000051516 -0.000029165 0.000024886 19 16 0.004568060 0.001987296 -0.006215801 ------------------------------------------------------------------- Cartesian Forces: Max 0.006215801 RMS 0.001643401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007123560 RMS 0.000816598 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -2.61D-07 DEPred=-1.96D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 5.10D-03 DXMaxT set to 2.61D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00299 0.01368 0.01514 0.01667 0.01868 Eigenvalues --- 0.02043 0.02079 0.02116 0.02124 0.02127 Eigenvalues --- 0.02189 0.02947 0.03971 0.04365 0.05105 Eigenvalues --- 0.05352 0.07059 0.08338 0.09688 0.10435 Eigenvalues --- 0.10621 0.12137 0.15641 0.16000 0.16008 Eigenvalues --- 0.16203 0.18111 0.21989 0.22569 0.22704 Eigenvalues --- 0.23939 0.31085 0.32278 0.32484 0.33173 Eigenvalues --- 0.34716 0.34795 0.34940 0.35043 0.35511 Eigenvalues --- 0.40188 0.41050 0.42085 0.44157 0.45579 Eigenvalues --- 0.49943 0.60865 0.63289 0.842631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.16185972D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53502 -0.57597 -0.00257 0.03651 0.00700 Iteration 1 RMS(Cart)= 0.00036387 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75512 0.00001 0.00008 -0.00002 0.00006 2.75517 R2 2.56130 -0.00003 0.00001 -0.00008 -0.00007 2.56122 R3 2.05909 -0.00001 0.00002 -0.00004 -0.00002 2.05907 R4 2.75684 -0.00002 -0.00011 0.00001 -0.00010 2.75674 R5 2.60813 -0.00018 0.00004 0.00001 0.00005 2.60818 R6 2.75970 0.00001 0.00009 -0.00005 0.00005 2.75975 R7 2.58360 0.00020 0.00004 0.00007 0.00011 2.58371 R8 2.55884 -0.00003 0.00000 -0.00008 -0.00008 2.55876 R9 2.06138 -0.00001 -0.00004 -0.00002 -0.00006 2.06132 R10 2.73519 0.00001 0.00006 -0.00003 0.00003 2.73523 R11 2.05619 0.00000 -0.00001 0.00000 -0.00001 2.05618 R12 2.06067 -0.00001 0.00000 -0.00002 -0.00002 2.06065 R13 4.14977 -0.00288 0.00000 0.00000 0.00000 4.14977 R14 2.75318 0.00010 0.00013 -0.00011 0.00002 2.75321 R15 2.06099 -0.00002 -0.00013 -0.00001 -0.00014 2.06085 R16 2.05372 0.00002 0.00011 0.00000 0.00011 2.05383 R17 4.15740 0.00712 0.00000 0.00000 0.00000 4.15740 R18 2.04716 -0.00002 -0.00007 -0.00004 -0.00011 2.04705 R19 2.04739 0.00000 0.00012 -0.00005 0.00007 2.04746 R20 2.71036 0.00006 0.00009 0.00003 0.00012 2.71048 A1 2.12209 -0.00001 -0.00002 -0.00001 -0.00003 2.12206 A2 2.04449 -0.00001 -0.00006 -0.00003 -0.00009 2.04440 A3 2.11646 0.00002 0.00008 0.00004 0.00012 2.11658 A4 2.05386 0.00001 0.00002 -0.00001 0.00001 2.05387 A5 2.10230 0.00019 -0.00005 -0.00002 -0.00008 2.10223 A6 2.11992 -0.00019 0.00003 0.00002 0.00005 2.11996 A7 2.06019 -0.00001 0.00003 0.00001 0.00004 2.06022 A8 2.11585 0.00020 -0.00004 -0.00001 -0.00005 2.11581 A9 2.10089 -0.00020 0.00000 0.00001 0.00001 2.10090 A10 2.12362 0.00000 -0.00004 -0.00001 -0.00005 2.12356 A11 2.04194 -0.00002 -0.00010 -0.00003 -0.00013 2.04180 A12 2.11760 0.00002 0.00014 0.00004 0.00019 2.11779 A13 2.09772 0.00000 0.00002 0.00002 0.00003 2.09775 A14 2.12656 0.00001 0.00002 0.00005 0.00007 2.12664 A15 2.05890 -0.00002 -0.00004 -0.00007 -0.00011 2.05879 A16 2.10855 0.00000 0.00000 0.00001 0.00001 2.10856 A17 2.12031 0.00001 0.00003 0.00006 0.00009 2.12039 A18 2.05433 -0.00002 -0.00002 -0.00007 -0.00010 2.05423 A19 2.09101 0.00103 -0.00015 -0.00004 -0.00019 2.09082 A20 2.12336 0.00008 0.00014 -0.00002 0.00012 2.12347 A21 2.11037 0.00007 -0.00015 0.00000 -0.00015 2.11022 A22 1.77808 -0.00073 0.00001 0.00001 0.00002 1.77810 A23 1.93619 -0.00003 0.00002 0.00001 0.00003 1.93623 A24 1.57720 -0.00014 0.00014 0.00005 0.00019 1.57739 A25 1.79423 0.00069 -0.00015 -0.00003 -0.00018 1.79405 A26 1.63680 0.00076 -0.00011 -0.00010 -0.00021 1.63659 A27 2.17090 0.00002 0.00001 -0.00009 -0.00008 2.17082 A28 2.13400 -0.00007 -0.00023 0.00003 -0.00020 2.13380 A29 1.35572 0.00015 0.00029 0.00030 0.00059 1.35631 A30 1.79445 -0.00077 -0.00035 -0.00012 -0.00047 1.79397 A31 1.97494 0.00002 0.00024 0.00005 0.00029 1.97523 A32 1.71793 -0.00111 0.00005 0.00007 0.00011 1.71804 A33 2.21515 0.00014 -0.00019 0.00008 -0.00010 2.21505 A34 1.75115 0.00039 0.00004 -0.00015 -0.00012 1.75103 D1 -0.01477 -0.00020 -0.00015 -0.00010 -0.00025 -0.01502 D2 -3.03039 -0.00022 -0.00015 0.00009 -0.00006 -3.03045 D3 -3.13814 -0.00008 -0.00013 -0.00016 -0.00029 -3.13843 D4 0.12943 -0.00011 -0.00013 0.00003 -0.00010 0.12933 D5 0.02060 0.00000 0.00006 -0.00001 0.00006 0.02066 D6 -3.12225 0.00007 0.00006 -0.00003 0.00002 -3.12222 D7 -3.13996 -0.00012 0.00004 0.00006 0.00010 -3.13986 D8 0.00037 -0.00005 0.00004 0.00003 0.00007 0.00044 D9 -0.00691 0.00029 0.00013 0.00015 0.00028 -0.00663 D10 -3.02899 0.00033 0.00022 0.00009 0.00031 -3.02868 D11 3.00737 0.00034 0.00012 -0.00005 0.00007 3.00744 D12 -0.01472 0.00039 0.00021 -0.00011 0.00010 -0.01461 D13 -2.69625 0.00009 0.00016 -0.00001 0.00015 -2.69610 D14 -0.09295 0.00034 0.00019 -0.00003 0.00016 -0.09279 D15 1.87833 0.00070 -0.00006 -0.00007 -0.00013 1.87820 D16 0.57616 0.00005 0.00016 0.00019 0.00035 0.57651 D17 -3.10373 0.00030 0.00019 0.00017 0.00036 -3.10337 D18 -1.13244 0.00066 -0.00006 0.00013 0.00007 -1.13237 D19 0.02375 -0.00020 -0.00002 -0.00010 -0.00012 0.02363 D20 -3.12658 -0.00008 -0.00009 -0.00005 -0.00013 -3.12671 D21 3.04690 -0.00021 -0.00012 -0.00004 -0.00016 3.04674 D22 -0.10343 -0.00010 -0.00018 0.00001 -0.00017 -0.10360 D23 1.02495 0.00073 0.00007 0.00013 0.00020 1.02516 D24 -0.33024 0.00003 -0.00020 -0.00017 -0.00037 -0.33061 D25 2.90528 0.00030 -0.00050 -0.00007 -0.00057 2.90471 D26 -1.99437 0.00077 0.00017 0.00007 0.00024 -1.99413 D27 2.93362 0.00006 -0.00011 -0.00023 -0.00034 2.93328 D28 -0.11404 0.00033 -0.00040 -0.00013 -0.00054 -0.11458 D29 -0.01892 0.00000 -0.00007 -0.00002 -0.00008 -0.01900 D30 3.12629 0.00007 -0.00010 0.00004 -0.00005 3.12624 D31 3.13179 -0.00012 0.00000 -0.00007 -0.00006 3.13173 D32 -0.00619 -0.00005 -0.00003 -0.00001 -0.00004 -0.00623 D33 -0.00359 0.00010 0.00005 0.00007 0.00012 -0.00348 D34 3.13921 0.00004 0.00005 0.00009 0.00015 3.13936 D35 3.13452 0.00004 0.00008 0.00001 0.00009 3.13461 D36 -0.00586 -0.00002 0.00008 0.00004 0.00012 -0.00574 D37 -0.99391 0.00010 -0.00073 -0.00030 -0.00103 -0.99494 D38 1.17716 -0.00005 -0.00072 -0.00039 -0.00111 1.17605 D39 3.11954 0.00011 -0.00037 -0.00027 -0.00064 3.11890 D40 0.07824 -0.00006 0.00074 0.00030 0.00103 0.07927 D41 -1.83753 0.00031 0.00073 0.00041 0.00114 -1.83639 D42 0.86895 0.00009 -0.00054 -0.00023 -0.00077 0.86818 D43 3.13983 -0.00003 -0.00071 -0.00017 -0.00088 3.13895 D44 -1.26956 0.00014 -0.00072 -0.00022 -0.00094 -1.27050 D45 1.00131 0.00002 -0.00089 -0.00016 -0.00105 1.00026 D46 3.06608 0.00014 -0.00076 -0.00024 -0.00100 3.06508 D47 -0.94622 0.00002 -0.00093 -0.00018 -0.00111 -0.94734 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001578 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-6.406956D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4579 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3554 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4589 -DE/DX = 0.0 ! ! R5 R(2,12) 1.3802 -DE/DX = -0.0002 ! ! R6 R(3,4) 1.4604 -DE/DX = 0.0 ! ! R7 R(3,15) 1.3672 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.3541 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0908 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4474 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0881 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0905 -DE/DX = 0.0 ! ! R13 R(11,15) 2.196 -DE/DX = -0.0029 ! ! R14 R(11,19) 1.4569 -DE/DX = 0.0001 ! ! R15 R(12,13) 1.0906 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0868 -DE/DX = 0.0 ! ! R17 R(12,19) 2.2 -DE/DX = 0.0071 ! ! R18 R(15,16) 1.0833 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0834 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4343 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 121.5868 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.1405 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.2643 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.6775 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.453 -DE/DX = 0.0002 ! ! A6 A(3,2,12) 121.4623 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 118.0401 -DE/DX = 0.0 ! ! A8 A(2,3,15) 121.2295 -DE/DX = 0.0002 ! ! A9 A(4,3,15) 120.3722 -DE/DX = -0.0002 ! ! A10 A(3,4,5) 121.6743 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.9943 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.3294 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1903 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.8432 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.9662 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8112 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.4845 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.7042 -DE/DX = 0.0 ! ! A19 A(15,11,19) 119.8059 -DE/DX = 0.001 ! ! A20 A(2,12,13) 121.6594 -DE/DX = 0.0001 ! ! A21 A(2,12,14) 120.9156 -DE/DX = 0.0001 ! ! A22 A(2,12,19) 101.8764 -DE/DX = -0.0007 ! ! A23 A(13,12,14) 110.9357 -DE/DX = 0.0 ! ! A24 A(13,12,19) 90.3669 -DE/DX = -0.0001 ! ! A25 A(14,12,19) 102.802 -DE/DX = 0.0007 ! ! A26 A(3,15,11) 93.7817 -DE/DX = 0.0008 ! ! A27 A(3,15,16) 124.3832 -DE/DX = 0.0 ! ! A28 A(3,15,17) 122.2694 -DE/DX = -0.0001 ! ! A29 A(11,15,16) 77.6773 -DE/DX = 0.0002 ! ! A30 A(11,15,17) 102.8141 -DE/DX = -0.0008 ! ! A31 A(16,15,17) 113.1555 -DE/DX = 0.0 ! ! A32 A(11,19,12) 98.4302 -DE/DX = -0.0011 ! ! A33 A(11,19,18) 126.9189 -DE/DX = 0.0001 ! ! A34 A(12,19,18) 100.3334 -DE/DX = 0.0004 ! ! D1 D(6,1,2,3) -0.8463 -DE/DX = -0.0002 ! ! D2 D(6,1,2,12) -173.6284 -DE/DX = -0.0002 ! ! D3 D(7,1,2,3) -179.8021 -DE/DX = -0.0001 ! ! D4 D(7,1,2,12) 7.4157 -DE/DX = -0.0001 ! ! D5 D(2,1,6,5) 1.1804 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.8917 -DE/DX = 0.0001 ! ! D7 D(7,1,6,5) -179.9066 -DE/DX = -0.0001 ! ! D8 D(7,1,6,10) 0.0213 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -0.3957 -DE/DX = 0.0003 ! ! D10 D(1,2,3,15) -173.5484 -DE/DX = 0.0003 ! ! D11 D(12,2,3,4) 172.3094 -DE/DX = 0.0003 ! ! D12 D(12,2,3,15) -0.8433 -DE/DX = 0.0004 ! ! D13 D(1,2,12,13) -154.4839 -DE/DX = 0.0001 ! ! D14 D(1,2,12,14) -5.3257 -DE/DX = 0.0003 ! ! D15 D(1,2,12,19) 107.6206 -DE/DX = 0.0007 ! ! D16 D(3,2,12,13) 33.0113 -DE/DX = 0.0 ! ! D17 D(3,2,12,14) -177.8305 -DE/DX = 0.0003 ! ! D18 D(3,2,12,19) -64.8842 -DE/DX = 0.0007 ! ! D19 D(2,3,4,5) 1.3607 -DE/DX = -0.0002 ! ! D20 D(2,3,4,8) -179.1398 -DE/DX = -0.0001 ! ! D21 D(15,3,4,5) 174.5745 -DE/DX = -0.0002 ! ! D22 D(15,3,4,8) -5.926 -DE/DX = -0.0001 ! ! D23 D(2,3,15,11) 58.7255 -DE/DX = 0.0007 ! ! D24 D(2,3,15,16) -18.9214 -DE/DX = 0.0 ! ! D25 D(2,3,15,17) 166.4603 -DE/DX = 0.0003 ! ! D26 D(4,3,15,11) -114.2688 -DE/DX = 0.0008 ! ! D27 D(4,3,15,16) 168.0843 -DE/DX = 0.0001 ! ! D28 D(4,3,15,17) -6.534 -DE/DX = 0.0003 ! ! D29 D(3,4,5,6) -1.0838 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.1233 -DE/DX = 0.0001 ! ! D31 D(8,4,5,6) 179.4383 -DE/DX = -0.0001 ! ! D32 D(8,4,5,9) -0.3546 -DE/DX = -0.0001 ! ! D33 D(4,5,6,1) -0.2058 -DE/DX = 0.0001 ! ! D34 D(4,5,6,10) 179.8636 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.595 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.3355 -DE/DX = 0.0 ! ! D37 D(19,11,15,3) -56.9467 -DE/DX = 0.0001 ! ! D38 D(19,11,15,16) 67.4462 -DE/DX = -0.0001 ! ! D39 D(19,11,15,17) 178.7366 -DE/DX = 0.0001 ! ! D40 D(15,11,19,12) 4.4826 -DE/DX = -0.0001 ! ! D41 D(15,11,19,18) -105.2827 -DE/DX = 0.0003 ! ! D42 D(2,12,19,11) 49.7871 -DE/DX = 0.0001 ! ! D43 D(2,12,19,18) 179.8988 -DE/DX = 0.0 ! ! D44 D(13,12,19,11) -72.7406 -DE/DX = 0.0001 ! ! D45 D(13,12,19,18) 57.3711 -DE/DX = 0.0 ! ! D46 D(14,12,19,11) 175.6737 -DE/DX = 0.0001 ! ! D47 D(14,12,19,18) -54.2146 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.596628 -1.506632 0.160281 2 6 0 -0.529365 -0.600452 0.566961 3 6 0 -0.751994 0.830629 0.391724 4 6 0 -2.021871 1.262153 -0.186105 5 6 0 -2.985438 0.374504 -0.528380 6 6 0 -2.765230 -1.044578 -0.347590 7 1 0 -1.422415 -2.573373 0.298092 8 1 0 -2.164515 2.334944 -0.322827 9 1 0 -3.938040 0.693913 -0.946075 10 1 0 -3.569257 -1.722994 -0.634641 11 8 0 1.597256 0.850329 -0.860513 12 6 0 0.698089 -1.096002 0.957652 13 1 0 1.352472 -0.539583 1.629699 14 1 0 0.864035 -2.165914 1.051699 15 6 0 0.244736 1.736860 0.625085 16 1 0 1.131755 1.532920 1.212597 17 1 0 0.175774 2.768631 0.301786 18 8 0 3.230624 -1.079095 -0.313209 19 16 0 1.970592 -0.553847 -0.753139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457944 0.000000 3 C 2.495949 1.458857 0.000000 4 C 2.822585 2.502794 1.460372 0.000000 5 C 2.437564 2.860525 2.458234 1.354080 0.000000 6 C 1.355381 2.456165 2.848879 2.428924 1.447402 7 H 1.089623 2.182257 3.470657 3.912167 3.437452 8 H 3.913258 3.475915 2.183749 1.090834 2.135296 9 H 3.398327 3.947623 3.458220 2.138260 1.088091 10 H 2.137751 3.456138 3.938450 3.392152 2.179825 11 O 4.098558 2.943631 2.662228 3.704389 4.619286 12 C 2.463766 1.380164 2.476877 3.777202 4.235451 13 H 3.433885 2.162042 2.799793 4.234335 4.930550 14 H 2.698915 2.151094 3.467908 4.648898 4.875327 15 C 3.758577 2.462851 1.367180 2.453748 3.690598 16 H 4.217857 2.779828 2.171533 3.460497 4.617814 17 H 4.630260 3.452283 2.150510 2.708718 4.051454 18 O 4.869224 3.891184 4.472719 5.752069 6.387384 19 S 3.803576 2.827476 3.261895 4.422572 5.047235 6 7 8 9 10 6 C 0.000000 7 H 2.134777 0.000000 8 H 3.432585 5.002781 0.000000 9 H 2.180830 4.307143 2.495358 0.000000 10 H 1.090461 2.490395 4.305507 2.464636 0.000000 11 O 4.783832 4.709831 4.079719 5.538167 5.776319 12 C 3.701470 2.667242 4.648173 5.321810 4.597691 13 H 4.595668 3.689102 4.944134 6.012125 5.545369 14 H 4.048082 2.441679 5.596352 5.935456 4.763822 15 C 4.212172 4.632971 2.657204 4.588234 5.301324 16 H 4.925868 4.921559 3.723730 5.573744 6.009391 17 H 4.859193 5.575950 2.460727 4.773372 5.922571 18 O 5.996052 4.925172 6.384612 7.411735 6.837858 19 S 4.778420 4.086082 5.062547 6.042024 5.663115 11 12 13 14 15 11 O 0.000000 12 C 2.811125 0.000000 13 H 2.862330 1.090627 0.000000 14 H 3.645804 1.086782 1.793769 0.000000 15 C 2.195962 2.888119 2.723696 3.974566 0.000000 16 H 2.231683 2.676620 2.125550 3.711999 1.083312 17 H 2.655453 3.954536 3.753965 5.038433 1.083434 18 O 2.586525 2.833567 2.755616 2.940219 4.210169 19 S 1.456921 2.200000 2.461747 2.660952 3.182046 16 17 18 19 16 H 0.000000 17 H 1.808441 0.000000 18 O 3.681842 4.951295 0.000000 19 S 2.987033 3.920854 1.434261 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 -1.497453 -1.560368 0.146997 2 6 0 -0.552612 -0.559634 0.628046 3 6 0 -0.919759 0.844648 0.481555 4 6 0 -2.202016 1.157386 -0.143502 5 6 0 -3.048683 0.183999 -0.554850 6 6 0 -2.685474 -1.208794 -0.402602 7 1 0 -1.215886 -2.606487 0.263759 8 1 0 -2.452925 2.212830 -0.257525 9 1 0 -4.010804 0.413819 -1.008113 10 1 0 -3.398581 -1.959090 -0.745591 11 8 0 1.466525 1.153604 -0.657591 12 6 0 0.702611 -0.934493 1.062499 13 1 0 1.263272 -0.333679 1.779540 14 1 0 0.978230 -1.983236 1.135085 15 6 0 -0.037363 1.843517 0.786219 16 1 0 0.839752 1.716045 1.409103 17 1 0 -0.202483 2.872002 0.488251 18 8 0 3.272060 -0.608275 -0.086683 19 16 0 1.983453 -0.205775 -0.571030 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0474398 0.6892919 0.5880223 ********************************************************************** 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 -- -1.16211 -1.10513 -1.06881 -1.02199 -0.99732 Alpha occ. eigenvalues -- -0.90993 -0.85402 -0.78068 -0.74662 -0.71453 Alpha occ. eigenvalues -- -0.64044 -0.61699 -0.59771 -0.55789 -0.54406 Alpha occ. eigenvalues -- -0.53642 -0.53548 -0.51692 -0.51551 -0.49674 Alpha occ. eigenvalues -- -0.48284 -0.46161 -0.44064 -0.43551 -0.42095 Alpha occ. eigenvalues -- -0.40502 -0.38466 -0.34617 -0.30996 Alpha virt. eigenvalues -- -0.04884 -0.00646 0.02406 0.03152 0.04330 Alpha virt. eigenvalues -- 0.08552 0.10224 0.13378 0.13543 0.15074 Alpha virt. eigenvalues -- 0.16063 0.17355 0.18042 0.18548 0.19775 Alpha virt. eigenvalues -- 0.20201 0.20583 0.20759 0.20852 0.21498 Alpha virt. eigenvalues -- 0.21671 0.21813 0.22901 0.28279 0.29170 Alpha virt. eigenvalues -- 0.29905 0.30221 0.33451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.265609 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.787293 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.126995 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.071424 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.218690 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047380 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 0.837414 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854491 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843747 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857457 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.667806 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.555569 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 0.813409 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.818684 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.099316 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847463 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.851410 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.661856 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 4.773987 Mulliken charges: 1 1 C -0.265609 2 C 0.212707 3 C -0.126995 4 C -0.071424 5 C -0.218690 6 C -0.047380 7 H 0.162586 8 H 0.145509 9 H 0.156253 10 H 0.142543 11 O -0.667806 12 C -0.555569 13 H 0.186591 14 H 0.181316 15 C -0.099316 16 H 0.152537 17 H 0.148590 18 O -0.661856 19 S 1.226013 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.103023 2 C 0.212707 3 C -0.126995 4 C 0.074085 5 C -0.062437 6 C 0.095163 11 O -0.667806 12 C -0.187662 15 C 0.201811 18 O -0.661856 19 S 1.226013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7125 Y= 0.2290 Z= 0.0246 Tot= 3.7197 N-N= 3.373596040677D+02 E-N=-6.032271795533D+02 KE=-3.428318802198D+01 1\1\GINC-CX1-102-19-1\FOpt\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\16-Nov-2017\0 \\# opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafin e\\Title Card Required\\0,1\C,-1.5966280636,-1.5066317805,0.1602805055 \C,-0.5293650716,-0.6004519817,0.5669613126\C,-0.7519939568,0.83062908 63,0.3917238743\C,-2.0218706519,1.2621531595,-0.1861053196\C,-2.985437 7505,0.3745044202,-0.5283801491\C,-2.765230176,-1.0445784026,-0.347590 4445\H,-1.4224146568,-2.5733725169,0.298092494\H,-2.1645149824,2.33494 36243,-0.3228273368\H,-3.9380401623,0.6939129119,-0.9460746259\H,-3.56 92571121,-1.7229943517,-0.6346405698\O,1.5972558067,0.8503288097,-0.86 0512687\C,0.6980890904,-1.0960016374,0.9576517379\H,1.3524719125,-0.53 95832819,1.6296994361\H,0.8640350914,-2.1659141109,1.0516988153\C,0.24 47356472,1.736859672,0.6250852638\H,1.1317548401,1.5329203005,1.212597 2691\H,0.1757738897,2.7686309129,0.301785848\O,3.2306235711,-1.0790952 778,-0.3132088421\S,1.970591615,-0.553847156,-0.7531393216\\Version=ES 64L-G09RevD.01\State=1-A\HF=-0.0022485\RMSD=9.048e-09\RMSF=1.643e-03\D ipole=-1.4407453,0.2466845,0.0709439\PG=C01 [X(C8H8O2S1)]\\@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 1 minutes 14.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 16 22:49:15 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,-1.5966280636,-1.5066317805,0.1602805055 C,0,-0.5293650716,-0.6004519817,0.5669613126 C,0,-0.7519939568,0.8306290863,0.3917238743 C,0,-2.0218706519,1.2621531595,-0.1861053196 C,0,-2.9854377505,0.3745044202,-0.5283801491 C,0,-2.765230176,-1.0445784026,-0.3475904445 H,0,-1.4224146568,-2.5733725169,0.298092494 H,0,-2.1645149824,2.3349436243,-0.3228273368 H,0,-3.9380401623,0.6939129119,-0.9460746259 H,0,-3.5692571121,-1.7229943517,-0.6346405698 O,0,1.5972558067,0.8503288097,-0.860512687 C,0,0.6980890904,-1.0960016374,0.9576517379 H,0,1.3524719125,-0.5395832819,1.6296994361 H,0,0.8640350914,-2.1659141109,1.0516988153 C,0,0.2447356472,1.736859672,0.6250852638 H,0,1.1317548401,1.5329203005,1.2125972691 H,0,0.1757738897,2.7686309129,0.301785848 O,0,3.2306235711,-1.0790952778,-0.3132088421 S,0,1.970591615,-0.553847156,-0.7531393216 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4579 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3554 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4589 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.3802 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4604 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.3672 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3541 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0908 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4474 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0881 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0905 calculate D2E/DX2 analytically ! ! R13 R(11,15) 2.196 frozen, calculate D2E/DX2 analyt! ! R14 R(11,19) 1.4569 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0906 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0868 calculate D2E/DX2 analytically ! ! R17 R(12,19) 2.2 frozen, calculate D2E/DX2 analyt! ! R18 R(15,16) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0834 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4343 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.5868 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.1405 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.2643 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.6775 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.453 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 121.4623 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0401 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 121.2295 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 120.3722 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6743 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.9943 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.3294 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.1903 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.8432 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.9662 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8112 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.4845 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.7042 calculate D2E/DX2 analytically ! ! A19 A(15,11,19) 119.8059 calculate D2E/DX2 analytically ! ! A20 A(2,12,13) 121.6594 calculate D2E/DX2 analytically ! ! A21 A(2,12,14) 120.9156 calculate D2E/DX2 analytically ! ! A22 A(2,12,19) 101.8764 calculate D2E/DX2 analytically ! ! A23 A(13,12,14) 110.9357 calculate D2E/DX2 analytically ! ! A24 A(13,12,19) 90.3669 calculate D2E/DX2 analytically ! ! A25 A(14,12,19) 102.802 calculate D2E/DX2 analytically ! ! A26 A(3,15,11) 93.7817 calculate D2E/DX2 analytically ! ! A27 A(3,15,16) 124.3832 calculate D2E/DX2 analytically ! ! A28 A(3,15,17) 122.2694 calculate D2E/DX2 analytically ! ! A29 A(11,15,16) 77.6773 calculate D2E/DX2 analytically ! ! A30 A(11,15,17) 102.8141 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 113.1555 calculate D2E/DX2 analytically ! ! A32 A(11,19,12) 98.4302 calculate D2E/DX2 analytically ! ! A33 A(11,19,18) 126.9189 calculate D2E/DX2 analytically ! ! A34 A(12,19,18) 100.3334 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8463 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) -173.6284 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.8021 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,12) 7.4157 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.1804 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -178.8917 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9066 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0213 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.3957 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) -173.5484 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) 172.3094 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,15) -0.8433 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,13) -154.4839 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,14) -5.3257 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,19) 107.6206 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,13) 33.0113 calculate D2E/DX2 analytically ! ! D17 D(3,2,12,14) -177.8305 calculate D2E/DX2 analytically ! ! D18 D(3,2,12,19) -64.8842 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 1.3607 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.1398 calculate D2E/DX2 analytically ! ! D21 D(15,3,4,5) 174.5745 calculate D2E/DX2 analytically ! ! D22 D(15,3,4,8) -5.926 calculate D2E/DX2 analytically ! ! D23 D(2,3,15,11) 58.7255 calculate D2E/DX2 analytically ! ! D24 D(2,3,15,16) -18.9214 calculate D2E/DX2 analytically ! ! D25 D(2,3,15,17) 166.4603 calculate D2E/DX2 analytically ! ! D26 D(4,3,15,11) -114.2688 calculate D2E/DX2 analytically ! ! D27 D(4,3,15,16) 168.0843 calculate D2E/DX2 analytically ! ! D28 D(4,3,15,17) -6.534 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -1.0838 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.1233 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.4383 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.3546 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.2058 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.8636 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.595 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.3355 calculate D2E/DX2 analytically ! ! D37 D(19,11,15,3) -56.9467 calculate D2E/DX2 analytically ! ! D38 D(19,11,15,16) 67.4462 calculate D2E/DX2 analytically ! ! D39 D(19,11,15,17) 178.7366 calculate D2E/DX2 analytically ! ! D40 D(15,11,19,12) 4.4826 calculate D2E/DX2 analytically ! ! D41 D(15,11,19,18) -105.2827 calculate D2E/DX2 analytically ! ! D42 D(2,12,19,11) 49.7871 calculate D2E/DX2 analytically ! ! D43 D(2,12,19,18) 179.8988 calculate D2E/DX2 analytically ! ! D44 D(13,12,19,11) -72.7406 calculate D2E/DX2 analytically ! ! D45 D(13,12,19,18) 57.3711 calculate D2E/DX2 analytically ! ! D46 D(14,12,19,11) 175.6737 calculate D2E/DX2 analytically ! ! D47 D(14,12,19,18) -54.2146 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.596628 -1.506632 0.160281 2 6 0 -0.529365 -0.600452 0.566961 3 6 0 -0.751994 0.830629 0.391724 4 6 0 -2.021871 1.262153 -0.186105 5 6 0 -2.985438 0.374504 -0.528380 6 6 0 -2.765230 -1.044578 -0.347590 7 1 0 -1.422415 -2.573373 0.298092 8 1 0 -2.164515 2.334944 -0.322827 9 1 0 -3.938040 0.693913 -0.946075 10 1 0 -3.569257 -1.722994 -0.634641 11 8 0 1.597256 0.850329 -0.860513 12 6 0 0.698089 -1.096002 0.957652 13 1 0 1.352472 -0.539583 1.629699 14 1 0 0.864035 -2.165914 1.051699 15 6 0 0.244736 1.736860 0.625085 16 1 0 1.131755 1.532920 1.212597 17 1 0 0.175774 2.768631 0.301786 18 8 0 3.230624 -1.079095 -0.313209 19 16 0 1.970592 -0.553847 -0.753139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457944 0.000000 3 C 2.495949 1.458857 0.000000 4 C 2.822585 2.502794 1.460372 0.000000 5 C 2.437564 2.860525 2.458234 1.354080 0.000000 6 C 1.355381 2.456165 2.848879 2.428924 1.447402 7 H 1.089623 2.182257 3.470657 3.912167 3.437452 8 H 3.913258 3.475915 2.183749 1.090834 2.135296 9 H 3.398327 3.947623 3.458220 2.138260 1.088091 10 H 2.137751 3.456138 3.938450 3.392152 2.179825 11 O 4.098558 2.943631 2.662228 3.704389 4.619286 12 C 2.463766 1.380164 2.476877 3.777202 4.235451 13 H 3.433885 2.162042 2.799793 4.234335 4.930550 14 H 2.698915 2.151094 3.467908 4.648898 4.875327 15 C 3.758577 2.462851 1.367180 2.453748 3.690598 16 H 4.217857 2.779828 2.171533 3.460497 4.617814 17 H 4.630260 3.452283 2.150510 2.708718 4.051454 18 O 4.869224 3.891184 4.472719 5.752069 6.387384 19 S 3.803576 2.827476 3.261895 4.422572 5.047235 6 7 8 9 10 6 C 0.000000 7 H 2.134777 0.000000 8 H 3.432585 5.002781 0.000000 9 H 2.180830 4.307143 2.495358 0.000000 10 H 1.090461 2.490395 4.305507 2.464636 0.000000 11 O 4.783832 4.709831 4.079719 5.538167 5.776319 12 C 3.701470 2.667242 4.648173 5.321810 4.597691 13 H 4.595668 3.689102 4.944134 6.012125 5.545369 14 H 4.048082 2.441679 5.596352 5.935456 4.763822 15 C 4.212172 4.632971 2.657204 4.588234 5.301324 16 H 4.925868 4.921559 3.723730 5.573744 6.009391 17 H 4.859193 5.575950 2.460727 4.773372 5.922571 18 O 5.996052 4.925172 6.384612 7.411735 6.837858 19 S 4.778420 4.086082 5.062547 6.042024 5.663115 11 12 13 14 15 11 O 0.000000 12 C 2.811125 0.000000 13 H 2.862330 1.090627 0.000000 14 H 3.645804 1.086782 1.793769 0.000000 15 C 2.195962 2.888119 2.723696 3.974566 0.000000 16 H 2.231683 2.676620 2.125550 3.711999 1.083312 17 H 2.655453 3.954536 3.753965 5.038433 1.083434 18 O 2.586525 2.833567 2.755616 2.940219 4.210169 19 S 1.456921 2.200000 2.461747 2.660952 3.182046 16 17 18 19 16 H 0.000000 17 H 1.808441 0.000000 18 O 3.681842 4.951295 0.000000 19 S 2.987033 3.920854 1.434261 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 -1.497453 -1.560368 0.146997 2 6 0 -0.552612 -0.559634 0.628046 3 6 0 -0.919759 0.844648 0.481555 4 6 0 -2.202016 1.157386 -0.143502 5 6 0 -3.048683 0.183999 -0.554850 6 6 0 -2.685474 -1.208794 -0.402602 7 1 0 -1.215886 -2.606487 0.263759 8 1 0 -2.452925 2.212830 -0.257525 9 1 0 -4.010804 0.413819 -1.008113 10 1 0 -3.398581 -1.959090 -0.745591 11 8 0 1.466525 1.153604 -0.657591 12 6 0 0.702611 -0.934493 1.062499 13 1 0 1.263272 -0.333679 1.779540 14 1 0 0.978230 -1.983236 1.135085 15 6 0 -0.037363 1.843517 0.786219 16 1 0 0.839752 1.716045 1.409103 17 1 0 -0.202483 2.872002 0.488251 18 8 0 3.272060 -0.608275 -0.086683 19 16 0 1.983453 -0.205775 -0.571030 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0474398 0.6892919 0.5880223 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3596040677 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) = -0.224851275112E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9999 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=3.34D-01 Max=5.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.89D-02 Max=6.85D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.81D-02 Max=3.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.29D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.81D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.60D-04 Max=4.85D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.69D-04 Max=1.24D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.67D-05 Max=4.22D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.19D-05 Max=1.14D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.61D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=6.24D-07 Max=4.81D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.07D-07 Max=7.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.99D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.49D-09 Max=3.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 111.85 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 -- -1.16211 -1.10513 -1.06881 -1.02199 -0.99732 Alpha occ. eigenvalues -- -0.90993 -0.85402 -0.78068 -0.74662 -0.71453 Alpha occ. eigenvalues -- -0.64044 -0.61699 -0.59771 -0.55789 -0.54406 Alpha occ. eigenvalues -- -0.53642 -0.53548 -0.51692 -0.51551 -0.49674 Alpha occ. eigenvalues -- -0.48284 -0.46161 -0.44064 -0.43551 -0.42095 Alpha occ. eigenvalues -- -0.40502 -0.38466 -0.34617 -0.30996 Alpha virt. eigenvalues -- -0.04884 -0.00646 0.02406 0.03152 0.04330 Alpha virt. eigenvalues -- 0.08552 0.10224 0.13378 0.13543 0.15074 Alpha virt. eigenvalues -- 0.16063 0.17355 0.18042 0.18548 0.19775 Alpha virt. eigenvalues -- 0.20201 0.20583 0.20759 0.20852 0.21498 Alpha virt. eigenvalues -- 0.21671 0.21813 0.22901 0.28279 0.29170 Alpha virt. eigenvalues -- 0.29905 0.30221 0.33451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.265609 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.787293 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.126995 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.071424 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.218690 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047380 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 0.837414 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854491 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843747 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857457 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.667806 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.555569 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 0.813409 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.818684 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.099316 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847463 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.851410 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.661856 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 4.773987 Mulliken charges: 1 1 C -0.265609 2 C 0.212707 3 C -0.126995 4 C -0.071424 5 C -0.218690 6 C -0.047380 7 H 0.162586 8 H 0.145509 9 H 0.156253 10 H 0.142543 11 O -0.667806 12 C -0.555569 13 H 0.186591 14 H 0.181316 15 C -0.099316 16 H 0.152537 17 H 0.148590 18 O -0.661856 19 S 1.226013 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.103023 2 C 0.212707 3 C -0.126995 4 C 0.074085 5 C -0.062437 6 C 0.095163 11 O -0.667806 12 C -0.187662 15 C 0.201811 18 O -0.661856 19 S 1.226013 APT charges: 1 1 C -0.435406 2 C 0.512123 3 C -0.380151 4 C 0.015042 5 C -0.432679 6 C 0.143788 7 H 0.183808 8 H 0.165608 9 H 0.203022 10 H 0.175983 11 O -0.504946 12 C -0.935773 13 H 0.200657 14 H 0.232855 15 C -0.006023 16 H 0.130733 17 H 0.190305 18 O -0.877959 19 S 1.419016 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.251598 2 C 0.512123 3 C -0.380151 4 C 0.180649 5 C -0.229657 6 C 0.319771 11 O -0.504946 12 C -0.502261 15 C 0.315015 18 O -0.877959 19 S 1.419016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7125 Y= 0.2290 Z= 0.0246 Tot= 3.7197 N-N= 3.373596040677D+02 E-N=-6.032271795533D+02 KE=-3.428318802379D+01 Exact polarizability: 169.755 -14.564 118.371 13.065 2.522 47.418 Approx polarizability: 131.938 -13.685 106.309 16.987 -2.029 37.646 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 --- -323.0142 -23.8868 -15.0166 -0.0383 -0.0026 0.0282 Low frequencies --- 8.7449 63.8498 97.5135 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 79.5068373 44.2037420 38.2164643 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 -- -323.0132 63.5433 97.4305 Red. masses -- 6.3498 7.0794 7.3060 Frc consts -- 0.3903 0.0168 0.0409 IR Inten -- 43.0542 3.4711 1.5619 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.04 0.01 -0.16 -0.13 -0.03 0.06 2 6 -0.01 0.01 -0.05 -0.01 -0.02 -0.13 -0.04 -0.02 -0.13 3 6 0.04 -0.06 -0.06 -0.01 -0.01 -0.04 -0.04 -0.02 -0.15 4 6 0.06 -0.01 0.00 -0.10 0.03 0.16 -0.05 -0.04 -0.13 5 6 0.01 -0.01 0.02 -0.16 0.06 0.22 -0.16 -0.04 0.10 6 6 -0.01 0.02 0.02 -0.11 0.05 0.02 -0.21 -0.04 0.22 7 1 -0.01 0.01 0.04 0.00 0.00 -0.31 -0.14 -0.03 0.10 8 1 0.07 0.00 0.01 -0.12 0.04 0.28 0.00 -0.04 -0.26 9 1 0.01 0.03 0.05 -0.23 0.09 0.39 -0.19 -0.05 0.17 10 1 0.00 0.01 0.03 -0.13 0.07 0.03 -0.30 -0.05 0.43 11 8 -0.23 0.07 0.23 -0.02 -0.12 -0.21 0.27 0.16 0.21 12 6 0.17 0.04 -0.24 -0.02 -0.07 -0.13 -0.03 -0.02 -0.17 13 1 -0.04 -0.11 0.07 -0.05 -0.12 -0.06 -0.04 -0.04 -0.14 14 1 0.08 0.01 -0.19 -0.05 -0.08 -0.17 -0.03 -0.03 -0.20 15 6 0.29 -0.11 -0.27 0.03 -0.03 -0.11 -0.07 -0.02 -0.07 16 1 0.01 -0.07 0.15 0.11 -0.05 -0.22 -0.13 -0.01 0.01 17 1 0.44 -0.16 -0.53 0.00 -0.02 -0.06 -0.06 -0.02 -0.07 18 8 -0.02 0.06 0.02 0.11 0.22 0.31 0.06 -0.16 -0.03 19 16 -0.10 -0.02 0.10 0.12 -0.05 0.02 0.14 0.10 0.01 4 5 6 A A A Frequencies -- 112.0594 177.0373 231.7464 Red. masses -- 4.2252 13.8119 5.7479 Frc consts -- 0.0313 0.2551 0.1819 IR Inten -- 4.2062 8.0504 44.1322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.03 0.17 0.09 -0.06 0.02 0.11 0.06 -0.02 2 6 -0.03 -0.08 0.04 0.09 -0.04 -0.02 0.09 0.11 -0.14 3 6 0.04 -0.06 0.02 0.11 -0.03 0.01 -0.04 0.09 -0.02 4 6 0.14 0.01 -0.15 0.10 -0.04 0.01 -0.01 0.03 -0.11 5 6 0.08 0.06 -0.13 0.10 -0.05 0.04 0.00 -0.03 -0.01 6 6 -0.10 0.03 0.10 0.07 -0.06 0.06 0.02 -0.01 0.12 7 1 -0.29 -0.05 0.33 0.10 -0.05 0.03 0.17 0.08 -0.02 8 1 0.27 0.03 -0.30 0.10 -0.04 0.00 0.00 0.01 -0.25 9 1 0.16 0.11 -0.28 0.09 -0.05 0.05 0.01 -0.09 -0.05 10 1 -0.20 0.07 0.22 0.05 -0.05 0.09 -0.02 -0.06 0.30 11 8 -0.07 -0.01 -0.06 0.13 0.23 -0.17 -0.08 -0.12 0.13 12 6 -0.03 -0.14 -0.04 0.10 -0.03 -0.10 0.16 0.13 -0.25 13 1 0.06 -0.18 -0.08 0.16 -0.07 -0.12 0.09 0.09 -0.14 14 1 -0.05 -0.15 -0.11 0.16 -0.02 -0.18 0.10 0.11 -0.18 15 6 0.03 -0.09 0.13 0.10 -0.03 0.03 -0.16 0.12 0.25 16 1 0.01 -0.16 0.15 0.13 -0.05 -0.02 -0.15 0.05 0.22 17 1 0.07 -0.07 0.20 0.07 -0.02 0.10 -0.23 0.16 0.44 18 8 0.04 0.20 0.04 -0.49 -0.22 0.51 0.00 0.02 0.08 19 16 0.02 0.03 -0.05 -0.13 0.13 -0.19 -0.03 -0.15 -0.05 7 8 9 A A A Frequencies -- 241.1702 301.8783 321.6903 Red. masses -- 3.7976 10.3183 8.0488 Frc consts -- 0.1301 0.5540 0.4907 IR Inten -- 6.2555 47.9102 111.2908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.20 -0.01 -0.02 -0.02 0.00 -0.01 0.03 2 6 -0.06 0.03 0.09 -0.05 -0.01 0.06 0.03 0.00 -0.06 3 6 -0.10 0.02 0.13 0.00 0.00 -0.06 0.05 0.01 0.02 4 6 -0.13 -0.01 0.17 -0.01 0.00 -0.02 0.02 -0.03 0.05 5 6 0.03 -0.01 -0.15 -0.05 -0.01 0.06 0.05 -0.02 -0.04 6 6 0.04 0.00 -0.11 0.01 -0.01 -0.06 0.00 -0.02 0.02 7 1 -0.19 0.02 0.43 0.02 -0.02 -0.07 -0.03 -0.01 0.11 8 1 -0.25 -0.01 0.38 -0.02 0.00 -0.01 -0.02 -0.03 0.09 9 1 0.11 -0.02 -0.33 -0.11 -0.02 0.19 0.09 0.00 -0.11 10 1 0.12 -0.02 -0.24 0.06 -0.01 -0.17 -0.03 -0.02 0.08 11 8 0.06 -0.01 0.03 0.34 0.07 0.31 0.33 0.12 -0.19 12 6 0.05 0.03 -0.18 -0.10 0.05 0.20 0.07 -0.14 -0.20 13 1 0.10 -0.03 -0.16 -0.03 0.26 -0.03 0.02 -0.40 0.08 14 1 0.03 0.02 -0.25 -0.07 0.09 0.44 -0.07 -0.21 -0.37 15 6 -0.03 0.02 -0.06 0.08 -0.07 -0.06 -0.07 0.11 0.00 16 1 0.01 0.06 -0.11 0.01 -0.14 0.04 0.10 0.22 -0.22 17 1 -0.03 0.00 -0.16 0.23 -0.07 -0.15 -0.28 0.11 0.11 18 8 0.03 -0.02 0.05 -0.01 0.36 0.05 0.00 0.14 -0.11 19 16 0.07 -0.02 -0.06 -0.12 -0.19 -0.23 -0.22 -0.08 0.22 10 11 12 A A A Frequencies -- 346.2023 419.9266 434.5757 Red. masses -- 2.9851 2.5866 2.5935 Frc consts -- 0.2108 0.2687 0.2886 IR Inten -- 32.6797 6.7574 9.1454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 0.02 0.04 0.07 0.09 0.03 -0.14 2 6 -0.05 -0.01 -0.05 -0.07 0.14 0.05 -0.04 0.07 0.03 3 6 -0.06 -0.02 -0.01 -0.01 0.14 -0.05 -0.10 0.06 0.17 4 6 -0.05 0.01 0.01 -0.04 0.00 -0.09 -0.05 -0.01 0.02 5 6 -0.02 -0.01 -0.03 -0.03 -0.09 0.09 0.05 -0.04 -0.11 6 6 -0.03 -0.01 -0.01 0.07 -0.08 -0.07 -0.06 -0.04 0.15 7 1 -0.04 -0.02 0.04 0.12 0.07 0.12 0.25 0.05 -0.35 8 1 -0.06 0.01 0.04 -0.11 -0.03 -0.18 -0.04 -0.02 -0.11 9 1 -0.01 -0.02 -0.07 -0.14 -0.16 0.27 0.20 -0.06 -0.45 10 1 -0.04 -0.01 0.01 0.21 -0.13 -0.25 -0.17 -0.07 0.45 11 8 0.07 0.03 -0.12 0.00 0.00 -0.03 0.02 0.01 0.00 12 6 0.04 0.25 -0.03 -0.11 -0.08 -0.05 -0.07 -0.03 0.02 13 1 -0.15 0.45 -0.02 0.06 -0.32 -0.01 -0.03 -0.16 0.09 14 1 0.19 0.30 0.19 -0.31 -0.16 -0.24 -0.11 -0.05 -0.15 15 6 0.11 -0.20 0.12 0.12 -0.01 0.08 0.08 -0.02 -0.04 16 1 0.06 -0.46 0.14 0.02 -0.26 0.17 0.09 -0.08 -0.05 17 1 0.31 -0.12 0.30 0.37 0.05 0.15 0.23 -0.03 -0.15 18 8 0.02 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.01 0.00 19 16 -0.01 -0.01 0.05 0.01 0.01 0.01 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 450.2730 491.6052 558.4503 Red. masses -- 2.9263 4.6631 6.7722 Frc consts -- 0.3496 0.6640 1.2444 IR Inten -- 6.0969 2.1062 1.4238 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.03 0.12 0.14 0.06 -0.13 0.32 -0.05 2 6 -0.05 -0.04 0.22 0.19 0.02 0.03 0.15 0.06 0.05 3 6 -0.10 -0.07 0.17 -0.12 -0.08 -0.15 0.16 0.02 0.05 4 6 0.06 -0.01 -0.14 -0.18 0.06 -0.04 0.04 -0.35 0.02 5 6 -0.10 0.04 0.08 -0.15 0.07 -0.11 -0.24 -0.10 -0.12 6 6 0.01 0.06 -0.04 0.11 0.16 0.07 -0.25 -0.05 -0.12 7 1 0.10 0.02 -0.34 -0.01 0.10 0.11 -0.14 0.30 -0.01 8 1 0.29 0.01 -0.50 -0.16 0.08 0.14 0.02 -0.33 0.07 9 1 -0.13 0.04 0.17 -0.17 -0.09 -0.13 -0.18 0.16 -0.08 10 1 0.14 0.04 -0.29 0.16 0.04 0.20 -0.09 -0.23 -0.02 11 8 0.04 0.01 -0.05 0.01 0.02 -0.01 0.00 0.01 -0.01 12 6 0.10 0.04 -0.07 0.13 -0.15 0.11 0.15 0.00 0.09 13 1 0.10 -0.01 -0.02 0.27 -0.35 0.15 0.16 -0.01 0.10 14 1 0.16 0.04 -0.20 -0.03 -0.20 -0.02 0.13 0.00 0.12 15 6 -0.07 -0.04 -0.01 -0.07 -0.19 -0.03 0.12 0.09 0.08 16 1 -0.14 0.08 0.10 -0.12 -0.40 0.01 0.13 0.10 0.08 17 1 0.00 -0.11 -0.31 0.09 -0.13 0.12 0.07 0.09 0.12 18 8 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 19 16 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 669.1522 715.7983 782.2995 Red. masses -- 1.1185 2.8515 1.1750 Frc consts -- 0.2951 0.8608 0.4237 IR Inten -- 14.4571 1.4843 34.0267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 0.00 0.04 2 6 0.00 0.00 0.00 -0.12 -0.02 0.26 0.03 0.00 -0.05 3 6 0.02 0.00 -0.03 0.11 -0.01 -0.23 0.00 0.01 0.01 4 6 0.01 0.00 0.02 -0.01 0.00 0.04 -0.03 0.00 0.03 5 6 0.02 0.00 -0.02 0.03 0.00 -0.05 -0.03 0.00 0.02 6 6 -0.01 0.00 0.00 -0.04 0.00 0.07 0.00 0.01 0.03 7 1 -0.03 0.00 0.05 0.27 -0.01 -0.63 0.11 0.00 -0.23 8 1 -0.10 0.00 0.24 -0.16 0.00 0.36 0.09 0.00 -0.21 9 1 -0.02 0.01 0.08 0.08 0.01 -0.17 0.14 -0.01 -0.33 10 1 -0.07 0.00 0.12 0.00 0.01 -0.05 0.16 0.00 -0.29 11 8 0.01 0.00 -0.04 -0.01 -0.01 0.01 0.00 0.01 -0.01 12 6 0.00 0.00 0.01 0.02 0.03 -0.06 0.00 -0.06 -0.04 13 1 -0.01 -0.01 0.02 0.18 0.01 -0.17 0.19 0.22 -0.39 14 1 0.01 0.00 -0.03 -0.01 0.01 -0.08 -0.19 -0.06 0.56 15 6 -0.04 0.03 0.05 -0.01 0.02 0.01 0.00 0.01 0.00 16 1 -0.41 0.10 0.58 0.00 -0.06 -0.01 -0.07 0.01 0.12 17 1 0.30 -0.09 -0.53 -0.09 0.08 0.29 0.10 0.00 -0.10 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 819.2433 825.7050 859.3596 Red. masses -- 2.1518 1.9076 2.8640 Frc consts -- 0.8509 0.7663 1.2461 IR Inten -- 18.7141 22.8217 22.2103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.02 -0.03 0.08 -0.05 -0.05 -0.16 -0.04 2 6 0.06 0.02 -0.03 0.03 0.02 0.06 0.07 -0.11 0.04 3 6 -0.03 -0.02 -0.07 -0.06 0.00 0.03 0.01 0.14 0.02 4 6 -0.01 0.10 0.06 0.01 0.10 -0.05 -0.12 0.10 -0.05 5 6 0.12 -0.03 0.11 0.14 -0.03 0.01 -0.05 0.01 -0.02 6 6 -0.12 -0.11 -0.02 -0.07 -0.10 -0.07 -0.04 -0.04 -0.02 7 1 0.07 0.09 -0.11 -0.03 0.09 0.11 -0.18 -0.18 -0.02 8 1 0.08 0.08 -0.27 -0.16 0.07 0.17 -0.19 0.07 -0.16 9 1 0.35 0.04 -0.37 -0.08 0.00 0.46 -0.06 -0.12 -0.07 10 1 0.04 -0.05 -0.42 -0.25 -0.07 0.28 -0.14 0.06 -0.05 11 8 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.09 0.03 12 6 0.07 0.02 0.07 0.06 -0.04 -0.02 0.13 -0.07 0.04 13 1 -0.07 -0.24 0.37 0.35 0.11 -0.35 0.05 0.12 -0.04 14 1 0.12 0.00 -0.29 -0.14 -0.06 0.41 0.58 0.05 -0.11 15 6 -0.06 -0.03 -0.02 -0.04 -0.05 -0.03 0.06 0.13 0.01 16 1 -0.14 -0.12 0.09 0.02 -0.10 -0.12 0.10 -0.13 -0.06 17 1 0.00 -0.02 0.00 -0.02 -0.03 0.03 0.47 0.18 0.01 18 8 0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 0.02 -0.02 19 16 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.03 0.02 22 23 24 A A A Frequencies -- 897.5801 900.7422 949.7024 Red. masses -- 2.5695 2.2191 1.4882 Frc consts -- 1.2197 1.0608 0.7908 IR Inten -- 95.5533 92.5865 5.2744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.08 0.03 -0.06 -0.10 -0.01 -0.07 -0.03 2 6 0.02 -0.02 -0.05 -0.04 -0.02 0.09 0.02 0.02 -0.01 3 6 -0.03 0.03 0.07 0.02 0.01 -0.05 0.02 -0.01 0.00 4 6 -0.02 0.05 -0.09 -0.05 0.01 0.06 -0.04 0.05 -0.06 5 6 0.01 0.00 -0.08 -0.04 0.00 0.05 -0.05 0.01 0.01 6 6 -0.03 -0.01 0.04 0.02 0.00 -0.07 -0.03 -0.03 0.01 7 1 0.18 -0.06 -0.51 -0.29 -0.08 0.48 -0.07 -0.07 0.08 8 1 -0.26 0.03 0.31 0.16 0.01 -0.42 -0.12 0.04 0.13 9 1 -0.20 -0.07 0.34 0.10 -0.01 -0.26 0.01 -0.06 -0.15 10 1 0.06 0.03 -0.24 -0.22 0.03 0.35 -0.01 0.03 -0.15 11 8 -0.06 0.18 -0.03 -0.05 0.15 -0.03 0.01 -0.02 0.00 12 6 0.05 -0.04 0.04 0.04 0.00 0.01 0.04 0.09 0.03 13 1 -0.18 -0.11 0.28 0.12 -0.10 0.02 0.44 -0.28 -0.02 14 1 0.01 -0.04 0.20 -0.16 -0.05 0.18 -0.37 -0.06 -0.08 15 6 0.04 0.05 0.01 0.01 0.05 0.00 0.07 -0.05 0.07 16 1 0.03 0.10 0.04 -0.07 0.00 0.12 0.18 0.47 -0.03 17 1 -0.07 0.07 0.11 -0.02 0.09 0.18 -0.30 -0.17 -0.25 18 8 0.12 -0.05 0.04 0.10 -0.04 0.03 -0.01 0.00 0.00 19 16 -0.01 -0.06 -0.03 -0.01 -0.05 -0.02 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 957.2456 963.3879 986.8704 Red. masses -- 1.5274 1.5076 1.6869 Frc consts -- 0.8246 0.8244 0.9680 IR Inten -- 4.3226 2.3504 4.8727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 0.04 0.03 -0.03 -0.07 0.05 0.01 -0.10 2 6 0.03 0.02 -0.04 0.00 0.00 0.00 -0.01 0.00 0.03 3 6 -0.02 0.00 0.01 -0.03 0.01 0.04 0.01 0.00 -0.02 4 6 0.02 -0.06 0.07 0.09 -0.05 -0.09 -0.04 0.01 0.07 5 6 0.02 0.02 -0.06 -0.02 0.00 0.06 0.06 0.00 -0.12 6 6 0.00 0.01 -0.02 -0.03 0.02 0.07 -0.06 0.00 0.14 7 1 0.04 -0.09 -0.25 -0.19 -0.04 0.31 -0.17 0.01 0.38 8 1 0.21 -0.04 -0.20 -0.19 -0.04 0.54 0.12 0.01 -0.27 9 1 -0.11 0.13 0.28 0.16 0.09 -0.27 -0.21 -0.02 0.44 10 1 -0.13 0.11 0.03 0.12 0.06 -0.34 0.29 -0.01 -0.58 11 8 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 12 6 0.03 0.09 0.04 0.00 0.02 0.00 -0.01 -0.01 0.00 13 1 0.41 -0.31 0.03 0.14 -0.05 -0.05 0.00 0.05 -0.05 14 1 -0.40 -0.06 -0.09 -0.11 -0.02 0.00 0.05 0.01 -0.02 15 6 -0.04 0.04 -0.05 -0.05 0.04 -0.05 0.01 0.00 0.01 16 1 -0.14 -0.33 0.04 -0.07 -0.34 -0.06 0.00 0.04 0.02 17 1 0.25 0.12 0.14 0.23 0.12 0.16 -0.03 -0.01 -0.01 18 8 -0.02 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 19 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1044.8958 1060.7256 1106.6922 Red. masses -- 1.3639 1.2746 1.7838 Frc consts -- 0.8774 0.8449 1.2872 IR Inten -- 37.0248 92.9630 4.4197 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 -0.01 -0.01 0.04 -0.06 0.01 2 6 0.01 0.00 -0.01 -0.02 -0.01 0.04 0.00 0.04 0.01 3 6 0.01 0.00 -0.05 0.00 0.00 -0.02 0.02 -0.03 0.01 4 6 0.01 -0.02 0.02 0.00 0.00 0.00 0.01 0.06 0.00 5 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.11 0.12 -0.05 6 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.04 -0.16 -0.02 7 1 0.02 0.01 -0.04 -0.06 -0.02 0.04 0.54 0.10 0.26 8 1 0.05 -0.01 -0.03 -0.02 -0.01 -0.01 0.49 0.20 0.25 9 1 0.01 0.05 0.02 0.00 0.00 0.01 -0.05 0.33 -0.02 10 1 0.00 0.00 0.01 -0.01 0.02 -0.02 0.09 -0.28 0.03 11 8 -0.03 0.04 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 12 6 -0.03 0.01 0.01 0.07 0.01 -0.07 0.00 -0.02 -0.01 13 1 0.12 0.06 -0.14 -0.41 -0.23 0.51 -0.08 0.01 0.04 14 1 0.06 0.02 -0.16 -0.32 -0.06 0.53 0.04 0.01 0.05 15 6 -0.08 0.00 0.10 -0.03 0.02 0.05 -0.01 0.01 -0.01 16 1 0.38 -0.14 -0.56 0.14 -0.05 -0.20 -0.01 -0.05 -0.01 17 1 0.38 -0.11 -0.51 0.14 -0.01 -0.16 0.06 0.02 0.02 18 8 0.06 -0.02 0.02 -0.05 0.02 -0.02 0.00 0.00 0.00 19 16 -0.02 -0.01 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1164.8083 1167.7244 1194.1791 Red. masses -- 3.8429 1.7876 1.0593 Frc consts -- 3.0720 1.4362 0.8901 IR Inten -- 173.7195 108.0267 2.4088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.00 0.02 -0.06 0.00 0.02 0.00 0.01 2 6 -0.02 -0.08 -0.02 0.01 0.08 0.02 -0.01 -0.04 -0.01 3 6 0.06 -0.05 0.04 -0.05 0.06 -0.03 -0.03 0.03 -0.01 4 6 -0.02 0.06 -0.01 0.01 -0.07 0.01 0.01 0.01 0.01 5 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.27 -0.03 -0.12 0.28 0.04 0.14 -0.24 -0.09 -0.12 8 1 0.23 0.12 0.11 -0.29 -0.15 -0.15 -0.27 -0.06 -0.13 9 1 -0.10 -0.49 -0.05 0.11 0.53 0.06 0.12 0.63 0.06 10 1 0.34 -0.40 0.15 -0.35 0.42 -0.16 0.40 -0.46 0.18 11 8 0.05 -0.15 0.01 0.02 -0.07 0.00 0.00 0.00 0.00 12 6 -0.01 0.05 -0.02 0.02 -0.04 -0.01 0.00 0.01 0.00 13 1 -0.02 -0.13 0.12 -0.07 -0.01 0.06 0.03 -0.03 0.00 14 1 -0.20 -0.01 0.09 0.17 0.02 0.14 -0.02 -0.01 0.00 15 6 0.00 0.03 -0.03 0.01 -0.05 0.00 0.01 0.00 0.00 16 1 -0.06 -0.03 0.07 -0.02 0.07 0.04 0.00 0.04 0.01 17 1 0.12 0.08 0.11 -0.18 -0.08 -0.04 -0.03 -0.01 -0.01 18 8 0.23 -0.07 0.08 0.10 -0.03 0.04 0.00 0.00 0.00 19 16 -0.14 0.12 -0.05 -0.06 0.05 -0.02 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.1725 1294.1590 1324.1955 Red. masses -- 1.3170 1.1486 1.2114 Frc consts -- 1.2539 1.1335 1.2516 IR Inten -- 0.6127 28.4998 21.8855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 0.02 0.01 0.01 -0.02 -0.05 -0.01 2 6 -0.04 -0.10 -0.03 0.05 -0.02 0.02 0.03 0.06 0.02 3 6 0.06 -0.06 0.03 0.04 -0.04 0.02 0.04 0.03 0.01 4 6 0.00 0.03 0.00 -0.03 0.02 -0.01 0.05 0.00 0.02 5 6 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.02 0.06 -0.01 6 6 -0.01 0.04 0.00 0.00 -0.04 0.00 -0.02 -0.01 -0.01 7 1 0.60 0.22 0.29 -0.03 -0.01 -0.01 -0.06 -0.05 -0.03 8 1 -0.56 -0.14 -0.27 -0.16 -0.02 -0.07 -0.20 -0.06 -0.10 9 1 -0.03 -0.09 -0.01 0.01 0.14 0.01 -0.07 -0.25 -0.04 10 1 0.06 -0.05 0.03 -0.13 0.12 -0.06 0.10 -0.15 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.03 0.00 0.03 0.00 0.01 0.02 -0.02 0.00 13 1 0.14 -0.15 0.01 -0.35 0.49 -0.09 -0.10 0.13 -0.01 14 1 -0.02 0.02 0.02 -0.58 -0.19 -0.36 -0.06 -0.03 -0.05 15 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 0.01 0.01 0.01 16 1 -0.01 -0.08 -0.01 0.01 0.05 0.00 -0.08 -0.62 0.01 17 1 0.10 0.04 0.03 0.12 0.04 0.07 -0.53 -0.17 -0.30 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1358.9103 1380.7077 1448.0624 Red. masses -- 1.9208 1.9605 6.4400 Frc consts -- 2.0898 2.2020 7.9563 IR Inten -- 6.7664 20.3808 28.4766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.10 -0.04 0.05 0.00 0.02 -0.18 -0.17 -0.09 2 6 0.02 0.08 0.02 0.05 0.10 0.02 0.11 0.35 0.06 3 6 -0.10 0.06 -0.05 0.07 -0.06 0.03 0.25 -0.25 0.12 4 6 0.10 -0.06 0.05 0.06 0.02 0.03 -0.22 0.04 -0.11 5 6 0.03 0.06 0.01 -0.05 0.14 -0.02 0.08 -0.17 0.04 6 6 -0.05 0.08 -0.02 0.02 -0.14 0.01 -0.01 0.19 0.00 7 1 0.25 0.03 0.11 -0.43 -0.16 -0.20 0.09 -0.01 0.04 8 1 -0.09 -0.09 -0.04 -0.49 -0.13 -0.23 0.03 0.05 0.02 9 1 -0.06 -0.42 -0.03 -0.09 -0.18 -0.05 0.14 0.38 0.07 10 1 0.31 -0.35 0.14 -0.13 0.06 -0.06 0.32 -0.24 0.15 11 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 6 0.07 -0.04 0.02 -0.08 0.01 -0.04 -0.05 -0.02 -0.03 13 1 -0.13 0.21 -0.02 0.02 -0.15 0.04 -0.08 0.03 0.01 14 1 -0.11 -0.08 -0.09 0.22 0.11 0.15 0.22 0.10 0.09 15 6 -0.03 -0.07 -0.01 -0.06 -0.06 -0.03 -0.05 0.00 -0.02 16 1 0.04 0.46 -0.03 -0.01 0.23 -0.02 -0.02 -0.11 -0.02 17 1 0.27 0.05 0.18 0.31 0.05 0.17 0.21 0.03 0.08 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 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1560.1930 1641.3271 1655.6138 Red. masses -- 7.8664 9.7139 9.7845 Frc consts -- 11.2819 15.4183 15.8018 IR Inten -- 159.0330 88.3919 18.0744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.00 -0.07 0.18 -0.09 0.08 -0.30 0.09 -0.14 2 6 0.41 -0.24 0.16 0.40 -0.04 0.16 0.02 0.01 0.01 3 6 0.12 0.34 0.04 -0.33 -0.28 -0.13 -0.25 -0.25 -0.10 4 6 -0.12 -0.10 -0.05 0.12 0.08 0.05 -0.20 -0.26 -0.10 5 6 0.07 0.07 0.03 -0.02 -0.10 -0.01 0.19 0.37 0.09 6 6 0.07 -0.02 0.03 -0.25 0.12 -0.11 0.30 -0.20 0.14 7 1 0.25 0.12 0.11 0.11 -0.07 0.04 -0.04 0.15 -0.01 8 1 0.21 0.02 0.09 -0.09 0.02 -0.04 -0.05 -0.19 -0.01 9 1 0.06 0.05 0.03 -0.05 -0.15 -0.02 0.17 0.06 0.08 10 1 0.09 -0.04 0.04 -0.06 -0.11 -0.03 0.18 0.00 0.08 11 8 -0.04 0.05 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 12 6 -0.25 0.14 -0.16 -0.31 0.08 -0.13 0.01 0.00 0.01 13 1 -0.19 -0.22 0.14 -0.14 -0.12 -0.07 0.02 0.00 0.01 14 1 -0.16 0.12 0.09 0.02 0.16 0.04 0.01 0.00 -0.01 15 6 -0.09 -0.19 -0.07 0.21 0.25 0.09 0.20 0.23 0.09 16 1 -0.16 0.04 0.06 0.18 -0.05 0.05 0.17 -0.04 0.06 17 1 -0.09 -0.15 -0.01 -0.08 0.15 -0.06 -0.04 0.14 -0.05 18 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 16 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1731.5988 2698.4555 2707.2865 Red. masses -- 9.5989 1.0921 1.0967 Frc consts -- 16.9577 4.6852 4.7357 IR Inten -- 47.3076 63.9343 42.9049 Atom AN X Y Z X Y Z X Y Z 1 6 0.38 -0.04 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.09 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.10 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.34 -0.28 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.28 0.32 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 0.11 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.18 -0.01 0.01 -0.04 0.00 0.00 0.00 0.00 8 1 0.12 -0.15 0.05 0.00 -0.01 0.00 -0.01 0.05 0.00 9 1 0.11 -0.24 0.05 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.04 -0.27 0.01 0.01 0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.01 0.01 -0.02 -0.07 -0.04 0.00 -0.01 0.00 13 1 0.02 -0.01 -0.02 0.45 0.43 0.57 0.04 0.03 0.04 14 1 0.00 -0.01 0.00 -0.16 0.49 -0.06 -0.01 0.04 0.00 15 6 -0.01 -0.02 -0.01 0.01 0.00 0.00 -0.06 0.05 -0.05 16 1 -0.01 -0.01 0.01 -0.05 0.01 -0.04 0.62 -0.05 0.44 17 1 0.01 -0.02 0.00 0.00 0.04 -0.01 0.06 -0.61 0.15 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 -- 2742.7895 2745.6944 2755.0342 Red. masses -- 1.0705 1.0699 1.0707 Frc consts -- 4.7447 4.7523 4.7883 IR Inten -- 62.0560 56.9466 40.4740 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.02 -0.06 0.01 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 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 5 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.01 6 6 0.03 0.03 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 7 1 -0.09 0.34 -0.04 0.09 -0.33 0.04 -0.20 0.73 -0.08 8 1 -0.15 0.64 -0.07 -0.15 0.64 -0.07 -0.02 0.10 -0.01 9 1 0.33 -0.08 0.16 0.08 -0.02 0.04 -0.38 0.09 -0.18 10 1 -0.35 -0.36 -0.17 0.43 0.45 0.21 0.23 0.24 0.11 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 -0.01 0.01 -0.01 13 1 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.09 0.09 0.11 14 1 0.00 0.02 0.00 0.00 0.01 0.00 0.06 -0.21 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 -0.04 0.00 -0.03 -0.05 0.01 -0.03 -0.07 0.01 -0.05 17 1 0.00 0.01 0.00 0.00 -0.02 0.01 0.02 -0.10 0.03 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 -- 2761.0764 2762.8905 2769.1958 Red. masses -- 1.0560 1.0707 1.0608 Frc consts -- 4.7434 4.8157 4.7927 IR Inten -- 280.8547 292.4939 29.4424 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.02 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 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.01 -0.02 -0.02 0.00 -0.01 6 6 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 7 1 -0.06 0.23 -0.03 -0.04 0.14 -0.02 -0.07 0.27 -0.03 8 1 0.00 0.00 0.00 0.06 -0.26 0.03 0.04 -0.17 0.02 9 1 0.04 -0.01 0.02 0.65 -0.15 0.31 0.31 -0.07 0.15 10 1 0.11 0.12 0.05 0.18 0.19 0.09 0.15 0.15 0.07 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.02 0.01 -0.02 0.02 -0.02 0.03 -0.03 0.02 13 1 -0.09 -0.11 -0.12 0.14 0.16 0.19 -0.19 -0.21 -0.25 14 1 -0.09 0.32 -0.02 0.12 -0.43 0.03 -0.16 0.58 -0.04 15 6 -0.03 -0.05 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 16 1 0.45 -0.07 0.32 0.05 -0.01 0.04 -0.23 0.04 -0.16 17 1 -0.10 0.64 -0.18 -0.01 0.06 -0.02 0.05 -0.34 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 0.00 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 -- 881.462392618.253813069.17158 X 0.99983 0.00232 0.01807 Y -0.00244 0.99998 0.00620 Z -0.01805 -0.00624 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09826 0.03308 0.02822 Rotational constants (GHZ): 2.04744 0.68929 0.58802 1 imaginary frequencies ignored. Zero-point vibrational energy 346450.9 (Joules/Mol) 82.80375 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.42 140.18 161.23 254.72 333.43 (Kelvin) 346.99 434.34 462.84 498.11 604.18 625.26 647.84 707.31 803.48 962.76 1029.87 1125.55 1178.71 1188.00 1236.43 1291.42 1295.97 1366.41 1377.26 1386.10 1419.88 1503.37 1526.15 1592.28 1675.90 1680.09 1718.16 1828.93 1862.00 1905.22 1955.17 1986.53 2083.44 2244.77 2361.50 2382.06 2491.38 3882.47 3895.18 3946.26 3950.44 3963.87 3972.57 3975.18 3984.25 Zero-point correction= 0.131956 (Hartree/Particle) Thermal correction to Energy= 0.142088 Thermal correction to Enthalpy= 0.143032 Thermal correction to Gibbs Free Energy= 0.096013 Sum of electronic and zero-point Energies= 0.129708 Sum of electronic and thermal Energies= 0.139839 Sum of electronic and thermal Enthalpies= 0.140784 Sum of electronic and thermal Free Energies= 0.093765 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.162 38.098 98.960 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.339 Vibrational 87.384 32.137 27.356 Vibration 1 0.597 1.972 4.344 Vibration 2 0.603 1.951 3.505 Vibration 3 0.607 1.939 3.233 Vibration 4 0.628 1.871 2.359 Vibration 5 0.653 1.792 1.865 Vibration 6 0.658 1.777 1.794 Vibration 7 0.694 1.670 1.406 Vibration 8 0.707 1.632 1.302 Vibration 9 0.724 1.583 1.183 Vibration 10 0.783 1.427 0.892 Vibration 11 0.795 1.395 0.844 Vibration 12 0.809 1.360 0.795 Vibration 13 0.847 1.269 0.679 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.687161D-44 -44.162942 -101.688931 Total V=0 0.340842D+17 16.532554 38.067612 Vib (Bot) 0.842519D-58 -58.074420 -133.721295 Vib (Bot) 1 0.324842D+01 0.511672 1.178169 Vib (Bot) 2 0.210743D+01 0.323754 0.745471 Vib (Bot) 3 0.182690D+01 0.261715 0.602620 Vib (Bot) 4 0.113566D+01 0.055249 0.127216 Vib (Bot) 5 0.849237D+00 -0.070971 -0.163418 Vib (Bot) 6 0.812605D+00 -0.090121 -0.207510 Vib (Bot) 7 0.629311D+00 -0.201135 -0.463130 Vib (Bot) 8 0.583767D+00 -0.233760 -0.538253 Vib (Bot) 9 0.534233D+00 -0.272270 -0.626924 Vib (Bot) 10 0.418167D+00 -0.378651 -0.871875 Vib (Bot) 11 0.399505D+00 -0.398478 -0.917530 Vib (Bot) 12 0.380768D+00 -0.419340 -0.965566 Vib (Bot) 13 0.336802D+00 -0.472625 -1.088260 Vib (Bot) 14 0.278730D+00 -0.554816 -1.277511 Vib (V=0) 0.417902D+03 2.621075 6.035248 Vib (V=0) 1 0.378668D+01 0.578258 1.331488 Vib (V=0) 2 0.266594D+01 0.425850 0.980555 Vib (V=0) 3 0.239409D+01 0.379140 0.873002 Vib (V=0) 4 0.174086D+01 0.240763 0.554378 Vib (V=0) 5 0.148550D+01 0.171872 0.395749 Vib (V=0) 6 0.145411D+01 0.162597 0.374394 Vib (V=0) 7 0.130376D+01 0.115198 0.265253 Vib (V=0) 8 0.126862D+01 0.103333 0.237934 Vib (V=0) 9 0.123171D+01 0.090510 0.208406 Vib (V=0) 10 0.115182D+01 0.061383 0.141339 Vib (V=0) 11 0.114000D+01 0.056906 0.131031 Vib (V=0) 12 0.112848D+01 0.052493 0.120869 Vib (V=0) 13 0.110286D+01 0.042519 0.097903 Vib (V=0) 14 0.107244D+01 0.030374 0.069939 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.952719D+06 5.978965 13.767075 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044770 -0.000014489 -0.000017768 2 6 0.000007334 0.000021287 0.000018263 3 6 -0.000021239 -0.000041330 -0.000019254 4 6 -0.000048797 -0.000003058 -0.000020361 5 6 0.000027713 0.000034881 0.000008960 6 6 0.000028376 -0.000030613 0.000013963 7 1 0.000012139 0.000012095 0.000001012 8 1 0.000018261 -0.000010176 0.000008306 9 1 -0.000003219 -0.000014461 0.000001417 10 1 -0.000003940 0.000015663 -0.000003130 11 8 -0.002295005 0.001488325 0.002480845 12 6 -0.004588069 -0.001925728 0.006207106 13 1 -0.000015412 -0.000010709 -0.000011563 14 1 -0.000000683 -0.000020692 -0.000011547 15 6 0.002342081 -0.001441669 -0.002445935 16 1 -0.000031149 -0.000009485 0.000006020 17 1 -0.000003193 -0.000007970 -0.000025418 18 8 0.000051518 -0.000029167 0.000024884 19 16 0.004568056 0.001987296 -0.006215799 ------------------------------------------------------------------- Cartesian Forces: Max 0.006215799 RMS 0.001643401 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007123557 RMS 0.000816598 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 --- 0.00263 0.00616 0.00847 0.01078 0.01439 Eigenvalues --- 0.01703 0.01887 0.02027 0.02239 0.02314 Eigenvalues --- 0.02552 0.02890 0.03046 0.03593 0.03802 Eigenvalues --- 0.04089 0.04685 0.05396 0.05846 0.06249 Eigenvalues --- 0.06709 0.07106 0.10297 0.10938 0.11024 Eigenvalues --- 0.11123 0.11290 0.14281 0.14808 0.14999 Eigenvalues --- 0.16470 0.25734 0.25950 0.26131 0.26223 Eigenvalues --- 0.27138 0.27499 0.27709 0.28004 0.31992 Eigenvalues --- 0.35691 0.39725 0.41935 0.44440 0.50149 Eigenvalues --- 0.59986 0.63038 0.64000 0.706431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 69.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038967 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75512 0.00001 0.00000 0.00007 0.00007 2.75518 R2 2.56130 -0.00003 0.00000 -0.00006 -0.00006 2.56123 R3 2.05909 -0.00001 0.00000 -0.00004 -0.00004 2.05905 R4 2.75684 -0.00002 0.00000 -0.00009 -0.00009 2.75675 R5 2.60813 -0.00018 0.00000 0.00004 0.00004 2.60817 R6 2.75970 0.00001 0.00000 0.00003 0.00003 2.75973 R7 2.58360 0.00020 0.00000 0.00014 0.00014 2.58374 R8 2.55884 -0.00003 0.00000 -0.00006 -0.00006 2.55878 R9 2.06138 -0.00001 0.00000 -0.00006 -0.00006 2.06132 R10 2.73519 0.00001 0.00000 0.00006 0.00006 2.73525 R11 2.05619 0.00000 0.00000 0.00000 0.00000 2.05619 R12 2.06067 -0.00001 0.00000 -0.00002 -0.00002 2.06065 R13 4.14977 -0.00288 0.00000 0.00000 0.00000 4.14977 R14 2.75318 0.00010 0.00000 0.00003 0.00003 2.75321 R15 2.06099 -0.00002 0.00000 -0.00011 -0.00011 2.06088 R16 2.05372 0.00002 0.00000 0.00009 0.00009 2.05381 R17 4.15740 0.00712 0.00000 0.00000 0.00000 4.15740 R18 2.04716 -0.00002 0.00000 -0.00010 -0.00010 2.04706 R19 2.04739 0.00000 0.00000 -0.00001 -0.00001 2.04738 R20 2.71036 0.00006 0.00000 0.00015 0.00015 2.71051 A1 2.12209 -0.00001 0.00000 -0.00004 -0.00004 2.12205 A2 2.04449 -0.00001 0.00000 -0.00012 -0.00012 2.04437 A3 2.11646 0.00002 0.00000 0.00016 0.00016 2.11662 A4 2.05386 0.00001 0.00000 0.00001 0.00001 2.05387 A5 2.10230 0.00019 0.00000 -0.00007 -0.00007 2.10223 A6 2.11992 -0.00019 0.00000 0.00003 0.00003 2.11995 A7 2.06019 -0.00001 0.00000 0.00005 0.00005 2.06024 A8 2.11585 0.00020 0.00000 -0.00006 -0.00006 2.11579 A9 2.10089 -0.00020 0.00000 0.00001 0.00001 2.10090 A10 2.12362 0.00000 0.00000 -0.00006 -0.00006 2.12356 A11 2.04194 -0.00002 0.00000 -0.00015 -0.00015 2.04179 A12 2.11760 0.00002 0.00000 0.00021 0.00021 2.11781 A13 2.09772 0.00000 0.00000 0.00003 0.00003 2.09775 A14 2.12656 0.00001 0.00000 0.00014 0.00014 2.12670 A15 2.05890 -0.00002 0.00000 -0.00017 -0.00017 2.05873 A16 2.10855 0.00000 0.00000 0.00001 0.00001 2.10856 A17 2.12031 0.00001 0.00000 0.00016 0.00016 2.12046 A18 2.05433 -0.00002 0.00000 -0.00017 -0.00017 2.05416 A19 2.09101 0.00103 0.00000 -0.00012 -0.00012 2.09088 A20 2.12336 0.00008 0.00000 0.00004 0.00004 2.12339 A21 2.11037 0.00007 0.00000 -0.00014 -0.00014 2.11024 A22 1.77808 -0.00073 0.00000 0.00010 0.00010 1.77818 A23 1.93619 -0.00003 0.00000 0.00008 0.00008 1.93628 A24 1.57720 -0.00014 0.00000 0.00012 0.00012 1.57732 A25 1.79423 0.00069 0.00000 -0.00017 -0.00017 1.79407 A26 1.63680 0.00076 0.00000 -0.00037 -0.00037 1.63643 A27 2.17090 0.00002 0.00000 -0.00024 -0.00024 2.17066 A28 2.13400 -0.00007 0.00000 -0.00011 -0.00011 2.13389 A29 1.35572 0.00015 0.00000 0.00103 0.00103 1.35675 A30 1.79445 -0.00077 0.00000 -0.00078 -0.00078 1.79367 A31 1.97494 0.00002 0.00000 0.00037 0.00037 1.97530 A32 1.71793 -0.00111 0.00000 0.00003 0.00003 1.71796 A33 2.21515 0.00014 0.00000 -0.00002 -0.00002 2.21513 A34 1.75115 0.00039 0.00000 -0.00021 -0.00021 1.75094 D1 -0.01477 -0.00020 0.00000 -0.00004 -0.00004 -0.01481 D2 -3.03039 -0.00022 0.00000 0.00021 0.00021 -3.03017 D3 -3.13814 -0.00008 0.00000 -0.00009 -0.00009 -3.13823 D4 0.12943 -0.00011 0.00000 0.00016 0.00016 0.12959 D5 0.02060 0.00000 0.00000 0.00005 0.00005 0.02065 D6 -3.12225 0.00007 0.00000 0.00001 0.00001 -3.12224 D7 -3.13996 -0.00012 0.00000 0.00010 0.00010 -3.13986 D8 0.00037 -0.00005 0.00000 0.00006 0.00006 0.00043 D9 -0.00691 0.00029 0.00000 -0.00004 -0.00004 -0.00695 D10 -3.02899 0.00033 0.00000 -0.00001 -0.00001 -3.02900 D11 3.00737 0.00034 0.00000 -0.00031 -0.00031 3.00706 D12 -0.01472 0.00039 0.00000 -0.00028 -0.00028 -0.01500 D13 -2.69625 0.00009 0.00000 0.00020 0.00020 -2.69605 D14 -0.09295 0.00034 0.00000 0.00019 0.00019 -0.09276 D15 1.87833 0.00070 0.00000 -0.00001 -0.00001 1.87832 D16 0.57616 0.00005 0.00000 0.00047 0.00047 0.57663 D17 -3.10373 0.00030 0.00000 0.00046 0.00046 -3.10327 D18 -1.13244 0.00066 0.00000 0.00026 0.00026 -1.13219 D19 0.02375 -0.00020 0.00000 0.00013 0.00013 0.02388 D20 -3.12658 -0.00008 0.00000 0.00007 0.00007 -3.12651 D21 3.04690 -0.00021 0.00000 0.00009 0.00009 3.04699 D22 -0.10343 -0.00010 0.00000 0.00004 0.00004 -0.10339 D23 1.02495 0.00073 0.00000 0.00046 0.00046 1.02542 D24 -0.33024 0.00003 0.00000 -0.00055 -0.00055 -0.33079 D25 2.90528 0.00030 0.00000 -0.00076 -0.00076 2.90452 D26 -1.99437 0.00077 0.00000 0.00049 0.00049 -1.99388 D27 2.93362 0.00006 0.00000 -0.00053 -0.00053 2.93310 D28 -0.11404 0.00033 0.00000 -0.00073 -0.00073 -0.11477 D29 -0.01892 0.00000 0.00000 -0.00013 -0.00013 -0.01904 D30 3.12629 0.00007 0.00000 -0.00012 -0.00012 3.12617 D31 3.13179 -0.00012 0.00000 -0.00006 -0.00006 3.13172 D32 -0.00619 -0.00005 0.00000 -0.00006 -0.00006 -0.00625 D33 -0.00359 0.00010 0.00000 0.00004 0.00004 -0.00356 D34 3.13921 0.00004 0.00000 0.00007 0.00007 3.13929 D35 3.13452 0.00004 0.00000 0.00003 0.00003 3.13456 D36 -0.00586 -0.00002 0.00000 0.00007 0.00007 -0.00578 D37 -0.99391 0.00010 0.00000 -0.00122 -0.00122 -0.99512 D38 1.17716 -0.00005 0.00000 -0.00145 -0.00145 1.17571 D39 3.11954 0.00011 0.00000 -0.00080 -0.00080 3.11874 D40 0.07824 -0.00006 0.00000 0.00114 0.00114 0.07938 D41 -1.83753 0.00031 0.00000 0.00141 0.00141 -1.83612 D42 0.86895 0.00009 0.00000 -0.00084 -0.00084 0.86811 D43 3.13983 -0.00003 0.00000 -0.00092 -0.00092 3.13890 D44 -1.26956 0.00014 0.00000 -0.00092 -0.00092 -1.27048 D45 1.00131 0.00002 0.00000 -0.00100 -0.00100 1.00031 D46 3.06608 0.00014 0.00000 -0.00102 -0.00102 3.06506 D47 -0.94622 0.00002 0.00000 -0.00110 -0.00110 -0.94733 Item Value Threshold Converged? 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Humphrey Job cpu time: 0 days 0 hours 0 minutes 9.2 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 16 22:49:17 2017.