Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039963/Gau-38996.inp" -scrdir="/home/scan-user-1/run/10039963/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 38997. 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 2-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.415333.cx1/rwf -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.18209 0.19704 -0.06029 C -0.62476 0.11102 -0.06034 C -1.49527 2.51915 -0.06034 C -2.63763 1.45723 -0.0596 H -2.55538 -0.34965 -0.96349 H -3.27534 1.63946 -0.96189 H -1.87635 3.5734 -0.06031 H -0.24368 -0.94323 -0.06034 C -0.64334 2.27541 1.18231 C -0.12614 0.84296 1.18264 C 0.38144 3.13866 1.19769 C 1.21372 0.83345 1.19929 H 1.38764 2.77477 1.19121 H 0.19352 4.19186 1.21646 H 1.76193 1.28933 0.40145 H 1.7354 0.36997 2.01042 S -0.64463 2.27494 -1.30378 O -0.12626 0.84292 -1.3034 O -0.36136 3.29362 -2.36776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5597 estimate D2E/DX2 ! ! R2 R(1,4) 1.34 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,8) 1.121 estimate D2E/DX2 ! ! R5 R(2,10) 1.5262 estimate D2E/DX2 ! ! R6 R(2,18) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5597 estimate D2E/DX2 ! ! R8 R(3,7) 1.121 estimate D2E/DX2 ! ! R9 R(3,9) 1.5262 estimate D2E/DX2 ! ! R10 R(3,17) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(9,10) 1.523 estimate D2E/DX2 ! ! R13 R(9,11) 1.34 estimate D2E/DX2 ! ! R14 R(10,12) 1.34 estimate D2E/DX2 ! ! R15 R(11,13) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(12,15) 1.07 estimate D2E/DX2 ! ! R18 R(12,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.5229 estimate D2E/DX2 ! ! R20 R(17,19) 1.5 estimate D2E/DX2 ! ! A1 A(2,1,4) 113.0361 estimate D2E/DX2 ! ! A2 A(2,1,5) 107.8118 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A4 A(1,2,8) 113.035 estimate D2E/DX2 ! ! A5 A(1,2,10) 107.4412 estimate D2E/DX2 ! ! A6 A(1,2,18) 107.4394 estimate D2E/DX2 ! ! A7 A(8,2,10) 109.8744 estimate D2E/DX2 ! ! A8 A(8,2,18) 109.8745 estimate D2E/DX2 ! ! A9 A(10,2,18) 109.0639 estimate D2E/DX2 ! ! A10 A(4,3,7) 113.036 estimate D2E/DX2 ! ! A11 A(4,3,9) 107.4408 estimate D2E/DX2 ! ! A12 A(4,3,17) 107.437 estimate D2E/DX2 ! ! A13 A(7,3,9) 109.8724 estimate D2E/DX2 ! ! A14 A(7,3,17) 109.8752 estimate D2E/DX2 ! ! A15 A(9,3,17) 109.0672 estimate D2E/DX2 ! ! A16 A(1,4,3) 113.0354 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2561 estimate D2E/DX2 ! ! A18 A(3,4,6) 107.814 estimate D2E/DX2 ! ! A19 A(3,9,10) 109.8738 estimate D2E/DX2 ! ! A20 A(3,9,11) 109.4719 estimate D2E/DX2 ! ! A21 A(10,9,11) 110.2564 estimate D2E/DX2 ! ! A22 A(2,10,9) 109.8743 estimate D2E/DX2 ! ! A23 A(2,10,12) 109.4741 estimate D2E/DX2 ! ! A24 A(9,10,12) 110.2578 estimate D2E/DX2 ! ! A25 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A26 A(9,11,14) 120.0 estimate D2E/DX2 ! ! A27 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A28 A(10,12,15) 120.0 estimate D2E/DX2 ! ! A29 A(10,12,16) 120.0 estimate D2E/DX2 ! ! A30 A(15,12,16) 120.0 estimate D2E/DX2 ! ! A31 A(3,17,18) 109.8742 estimate D2E/DX2 ! ! A32 A(3,17,19) 125.0629 estimate D2E/DX2 ! ! A33 A(18,17,19) 125.0629 estimate D2E/DX2 ! ! A34 A(2,18,17) 109.8738 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 179.968 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 58.582 estimate D2E/DX2 ! ! D3 D(4,1,2,18) -58.6472 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -57.9068 estimate D2E/DX2 ! ! D5 D(5,1,2,10) -179.2928 estimate D2E/DX2 ! ! D6 D(5,1,2,18) 63.4781 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 120.8008 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0551 estimate D2E/DX2 ! ! D11 D(1,2,10,9) -56.6796 estimate D2E/DX2 ! ! D12 D(1,2,10,12) -177.9004 estimate D2E/DX2 ! ! D13 D(8,2,10,9) 179.9743 estimate D2E/DX2 ! ! D14 D(8,2,10,12) 58.7535 estimate D2E/DX2 ! ! D15 D(18,2,10,9) 59.4841 estimate D2E/DX2 ! ! D16 D(18,2,10,12) -61.7367 estimate D2E/DX2 ! ! D17 D(1,2,18,17) 56.6233 estimate D2E/DX2 ! ! D18 D(8,2,18,17) 179.9683 estimate D2E/DX2 ! ! D19 D(10,2,18,17) -59.5415 estimate D2E/DX2 ! ! D20 D(7,3,4,1) 179.9698 estimate D2E/DX2 ! ! D21 D(7,3,4,6) 57.8431 estimate D2E/DX2 ! ! D22 D(9,3,4,1) -58.6464 estimate D2E/DX2 ! ! D23 D(9,3,4,6) 179.2268 estimate D2E/DX2 ! ! D24 D(17,3,4,1) 58.5851 estimate D2E/DX2 ! ! D25 D(17,3,4,6) -63.5416 estimate D2E/DX2 ! ! D26 D(4,3,9,10) 56.6271 estimate D2E/DX2 ! ! D27 D(4,3,9,11) 177.8445 estimate D2E/DX2 ! ! D28 D(7,3,9,10) 179.973 estimate D2E/DX2 ! ! D29 D(7,3,9,11) -58.8097 estimate D2E/DX2 ! ! D30 D(17,3,9,10) -59.5352 estimate D2E/DX2 ! ! D31 D(17,3,9,11) 61.6822 estimate D2E/DX2 ! ! D32 D(4,3,17,18) -56.687 estimate D2E/DX2 ! ! D33 D(4,3,17,19) 123.313 estimate D2E/DX2 ! ! D34 D(7,3,17,18) 179.9679 estimate D2E/DX2 ! ! D35 D(7,3,17,19) -0.0321 estimate D2E/DX2 ! ! D36 D(9,3,17,18) 59.4778 estimate D2E/DX2 ! ! D37 D(9,3,17,19) -120.5222 estimate D2E/DX2 ! ! D38 D(3,9,10,2) 0.0447 estimate D2E/DX2 ! ! D39 D(3,9,10,12) 120.794 estimate D2E/DX2 ! ! D40 D(11,9,10,2) -120.7007 estimate D2E/DX2 ! ! D41 D(11,9,10,12) 0.0487 estimate D2E/DX2 ! ! D42 D(3,9,11,13) -119.9491 estimate D2E/DX2 ! ! D43 D(3,9,11,14) 60.0509 estimate D2E/DX2 ! ! D44 D(10,9,11,13) 1.0367 estimate D2E/DX2 ! ! D45 D(10,9,11,14) -178.9633 estimate D2E/DX2 ! ! D46 D(2,10,12,15) 60.4851 estimate D2E/DX2 ! ! D47 D(2,10,12,16) -119.5149 estimate D2E/DX2 ! ! D48 D(9,10,12,15) -60.5036 estimate D2E/DX2 ! ! D49 D(9,10,12,16) 119.4964 estimate D2E/DX2 ! ! D50 D(3,17,18,2) 0.0517 estimate D2E/DX2 ! ! D51 D(19,17,18,2) -179.9483 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.182090 0.197045 -0.060292 2 6 0 -0.624760 0.111019 -0.060339 3 6 0 -1.495266 2.519150 -0.060339 4 6 0 -2.637634 1.457235 -0.059604 5 1 0 -2.555382 -0.349653 -0.963495 6 1 0 -3.275341 1.639457 -0.961888 7 1 0 -1.876354 3.573405 -0.060307 8 1 0 -0.243684 -0.943232 -0.060337 9 6 0 -0.643335 2.275406 1.182309 10 6 0 -0.126144 0.842964 1.182636 11 6 0 0.381437 3.138659 1.197693 12 6 0 1.213719 0.833449 1.199287 13 1 0 1.387639 2.774770 1.191208 14 1 0 0.193523 4.191861 1.216462 15 1 0 1.761926 1.289331 0.401452 16 1 0 1.735402 0.369971 2.010419 17 16 0 -0.644627 2.274937 -1.303785 18 8 0 -0.126263 0.842924 -1.303403 19 8 0 -0.361356 3.293624 -2.367755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559704 0.000000 3 C 2.421549 2.560640 0.000000 4 C 1.340000 2.421561 1.559701 0.000000 5 H 1.119821 2.180645 3.188975 2.022035 0.000000 6 H 2.022035 3.189748 2.180669 1.119818 2.115396 7 H 3.390174 3.681658 1.121018 2.248938 4.082549 8 H 2.248922 1.121010 3.681650 3.390168 2.551858 9 C 2.869043 2.495815 1.526228 2.487766 3.892471 10 C 2.487769 1.526220 2.495813 2.868462 3.453898 11 C 4.099670 3.429531 2.342744 3.677332 5.046182 12 C 3.677373 2.342769 3.430283 4.099614 4.503718 13 H 4.577542 3.565346 3.153229 4.416249 5.472858 14 H 4.819979 4.353514 2.698183 4.137871 5.738819 15 H 4.118441 2.701470 3.512122 4.426837 4.815443 16 H 4.434466 3.150469 4.398207 4.958889 5.269995 17 S 2.868397 2.495815 1.526232 2.487709 3.264238 18 O 2.487752 1.526235 2.495819 2.869041 2.727342 19 O 4.269457 3.939864 2.685095 3.725765 4.478746 6 7 8 9 10 6 H 0.000000 7 H 2.551503 0.000000 8 H 4.083384 4.802668 0.000000 9 C 3.453906 2.179273 3.473258 0.000000 10 C 3.892407 3.473248 2.179287 1.522950 0.000000 11 C 4.503712 2.620913 4.316856 1.340000 2.351187 12 C 5.046978 4.317694 2.620548 2.351207 1.340000 13 H 5.260052 3.585772 4.248661 2.091483 2.454280 14 H 4.826282 2.509386 5.309478 2.091483 3.364290 15 H 5.230233 4.320566 3.036455 2.714288 2.091483 16 H 5.962696 5.253063 3.151081 3.158297 2.091483 17 S 2.727890 2.179314 3.473259 2.486094 2.915761 18 O 3.266158 3.473274 2.179301 2.915156 2.486039 19 O 3.633736 2.774494 4.825866 3.703949 4.320456 11 12 13 14 15 11 C 0.000000 12 C 2.450854 0.000000 13 H 1.070000 1.949112 0.000000 14 H 1.070000 3.509989 1.853294 0.000000 15 H 2.441263 1.070000 1.723466 3.398354 0.000000 16 H 3.187378 1.070000 2.564196 4.196976 1.853294 17 S 2.838347 3.434633 3.256521 3.275475 3.109782 18 O 3.432730 2.838855 3.499573 4.203256 2.582840 19 O 3.645295 4.610544 3.999302 3.736487 4.024180 16 17 18 19 16 H 0.000000 17 S 4.503041 0.000000 18 O 3.830260 1.522945 0.000000 19 O 5.666794 1.500000 2.682172 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180266 2.148310 0.363320 2 6 0 -0.827562 1.193093 -0.686084 3 6 0 0.560835 -0.044887 1.073642 4 6 0 0.545735 1.500409 1.284595 5 1 0 0.460460 2.881321 -0.190001 6 1 0 1.606331 1.859218 1.265054 7 1 0 1.168631 -0.586872 1.844044 8 1 0 -1.435379 1.735080 -1.456456 9 6 0 -0.886392 -0.527222 1.121164 10 6 0 -1.712283 0.209549 0.075005 11 6 0 -0.924717 -1.847749 0.896800 12 6 0 -2.254668 -0.662149 -0.786135 13 1 0 -1.471811 -2.232886 0.061780 14 1 0 -0.408225 -2.517063 1.552662 15 1 0 -1.624178 -1.294424 -1.375720 16 1 0 -3.318256 -0.725932 -0.884176 17 16 0 1.129665 -0.311043 -0.317393 18 8 0 0.303456 0.424633 -1.364065 19 8 0 2.324505 -1.169367 -0.610028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5376471 1.2376850 1.0317048 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 361.0425687627 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) = 0.380173325635 A.U. after 28 cycles NFock= 27 Conv=0.96D-08 -V/T= 1.0110 ********************************************************************** 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 -- -1.22564 -1.09336 -1.07443 -1.04563 -0.99083 Alpha occ. eigenvalues -- -0.90228 -0.87432 -0.79212 -0.77204 -0.69387 Alpha occ. eigenvalues -- -0.64621 -0.64357 -0.60787 -0.59375 -0.58646 Alpha occ. eigenvalues -- -0.55638 -0.53041 -0.51952 -0.51316 -0.49568 Alpha occ. eigenvalues -- -0.47465 -0.45648 -0.45200 -0.41642 -0.40502 Alpha occ. eigenvalues -- -0.38341 -0.37680 -0.32221 -0.26255 Alpha virt. eigenvalues -- -0.05636 -0.04274 -0.01037 -0.00324 0.04403 Alpha virt. eigenvalues -- 0.08565 0.09127 0.11499 0.12352 0.12693 Alpha virt. eigenvalues -- 0.13128 0.14442 0.17162 0.17778 0.18198 Alpha virt. eigenvalues -- 0.18425 0.18858 0.19537 0.19736 0.20558 Alpha virt. eigenvalues -- 0.20730 0.21151 0.22271 0.27484 0.30115 Alpha virt. eigenvalues -- 0.31281 0.31563 0.33254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.234216 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.932913 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.574928 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.091872 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.830427 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853932 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.781532 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857993 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.767839 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.178335 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.482851 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.219864 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.821873 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.828007 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.831444 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839235 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.667671 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.539579 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.665487 Mulliken charges: 1 1 C -0.234216 2 C 0.067087 3 C -0.574928 4 C -0.091872 5 H 0.169573 6 H 0.146068 7 H 0.218468 8 H 0.142007 9 C 0.232161 10 C -0.178335 11 C -0.482851 12 C -0.219864 13 H 0.178127 14 H 0.171993 15 H 0.168556 16 H 0.160765 17 S 1.332329 18 O -0.539579 19 O -0.665487 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.064643 2 C 0.209094 3 C -0.356460 4 C 0.054196 9 C 0.232161 10 C -0.178335 11 C -0.132732 12 C 0.109457 17 S 1.332329 18 O -0.539579 19 O -0.665487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2317 Y= 0.3365 Z= 0.8930 Tot= 1.5582 N-N= 3.610425687627D+02 E-N=-6.493295020918D+02 KE=-3.458118259710D+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 0.058299209 -0.006148566 -0.059606416 2 6 -0.026192819 -0.034724029 0.026270845 3 6 -0.173295240 0.026813813 0.202400902 4 6 0.022108805 0.034620306 -0.050842646 5 1 -0.011318036 -0.024655062 0.029577289 6 1 -0.027073828 0.011308641 0.030133895 7 1 -0.011787141 0.005775817 0.008051853 8 1 -0.003193024 0.010396438 -0.008429113 9 6 0.007377336 -0.051293251 -0.019708304 10 6 -0.056096948 0.031329433 -0.050770951 11 6 0.002738776 0.040349344 0.018162804 12 6 0.053203110 -0.033247010 0.043415380 13 1 0.015381197 0.021239536 0.016829102 14 1 0.007259336 0.008181778 -0.003970082 15 1 0.014551214 -0.029457862 -0.024404521 16 1 0.011780259 0.015614644 0.013016127 17 16 0.146171954 0.072913536 -0.256343317 18 8 -0.008822895 -0.069807500 0.039600311 19 8 -0.021091265 -0.029210006 0.046616843 ------------------------------------------------------------------- Cartesian Forces: Max 0.256343317 RMS 0.061079590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.210694212 RMS 0.031146931 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00760 0.01393 0.02286 0.02882 0.02882 Eigenvalues --- 0.02882 0.02882 0.02887 0.03102 0.03706 Eigenvalues --- 0.03903 0.04349 0.05474 0.05637 0.06990 Eigenvalues --- 0.07094 0.08822 0.09339 0.10695 0.11564 Eigenvalues --- 0.11853 0.12175 0.12732 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17218 0.17976 0.20963 Eigenvalues --- 0.25000 0.25724 0.26030 0.26814 0.27483 Eigenvalues --- 0.28909 0.29838 0.31461 0.31462 0.31582 Eigenvalues --- 0.31582 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.51111 0.57205 0.57205 0.61082 0.65579 Eigenvalues --- 0.76677 RFO step: Lambda=-1.93910952D-01 EMin= 7.60160303D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.09808642 RMS(Int)= 0.00401089 Iteration 2 RMS(Cart)= 0.00481346 RMS(Int)= 0.00068159 Iteration 3 RMS(Cart)= 0.00001790 RMS(Int)= 0.00068146 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94741 -0.02609 0.00000 -0.04451 -0.04465 2.90276 R2 2.53223 0.03725 0.00000 0.02684 0.02675 2.55898 R3 2.11616 -0.00805 0.00000 -0.01031 -0.01031 2.10585 R4 2.11840 -0.01086 0.00000 -0.01395 -0.01395 2.10445 R5 2.88414 0.01584 0.00000 0.01324 0.01306 2.89720 R6 2.88417 0.00261 0.00000 -0.00481 -0.00520 2.87897 R7 2.94741 -0.02102 0.00000 -0.02842 -0.02835 2.91906 R8 2.11842 0.00944 0.00000 0.01212 0.01212 2.13054 R9 2.88415 0.01731 0.00000 0.02254 0.02296 2.90711 R10 2.88416 0.21069 0.00000 0.16853 0.16876 3.05292 R11 2.11615 -0.00702 0.00000 -0.00900 -0.00900 2.10715 R12 2.87796 0.03494 0.00000 0.03408 0.03442 2.91238 R13 2.53223 0.06471 0.00000 0.05518 0.05518 2.58742 R14 2.53223 0.08026 0.00000 0.06844 0.06844 2.60067 R15 2.02201 0.00714 0.00000 0.00824 0.00824 2.03024 R16 2.02201 0.00671 0.00000 0.00774 0.00774 2.02975 R17 2.02201 0.01310 0.00000 0.01511 0.01511 2.03712 R18 2.02201 0.00885 0.00000 0.01021 0.01021 2.03221 R19 2.87795 0.07107 0.00000 0.06314 0.06287 2.94082 R20 2.83459 -0.05689 0.00000 -0.03868 -0.03868 2.79591 A1 1.97285 0.01973 0.00000 0.02285 0.02197 1.99482 A2 1.88167 0.00575 0.00000 0.03048 0.02895 1.91062 A3 1.92433 0.01353 0.00000 0.03320 0.03141 1.95574 A4 1.97283 -0.00388 0.00000 -0.01241 -0.01257 1.96026 A5 1.87520 0.00288 0.00000 0.02365 0.02389 1.89909 A6 1.87517 0.00029 0.00000 -0.01725 -0.01719 1.85798 A7 1.91767 0.00241 0.00000 0.00311 0.00304 1.92071 A8 1.91767 -0.00396 0.00000 0.01395 0.01386 1.93153 A9 1.90352 0.00257 0.00000 -0.01159 -0.01152 1.89201 A10 1.97285 -0.00675 0.00000 -0.01942 -0.01939 1.95346 A11 1.87520 0.01286 0.00000 0.02460 0.02463 1.89983 A12 1.87513 -0.00822 0.00000 -0.01274 -0.01251 1.86262 A13 1.91763 -0.00241 0.00000 -0.00938 -0.00947 1.90817 A14 1.91768 0.01813 0.00000 0.04057 0.04029 1.95798 A15 1.90358 -0.01443 0.00000 -0.02487 -0.02425 1.87933 A16 1.97284 0.00015 0.00000 0.00331 0.00307 1.97591 A17 1.92433 0.01438 0.00000 0.03707 0.03588 1.96021 A18 1.88171 0.01542 0.00000 0.03407 0.03294 1.91465 A19 1.91766 0.00193 0.00000 0.00397 0.00272 1.92038 A20 1.91065 0.00227 0.00000 0.01939 0.01659 1.92724 A21 1.92434 0.03646 0.00000 0.08219 0.08084 2.00517 A22 1.91767 0.00785 0.00000 0.00452 0.00398 1.92165 A23 1.91068 -0.01865 0.00000 -0.01059 -0.01303 1.89766 A24 1.92436 0.04678 0.00000 0.09593 0.09557 2.01993 A25 2.09440 0.02858 0.00000 0.05274 0.05260 2.14700 A26 2.09440 -0.00562 0.00000 -0.01038 -0.01051 2.08388 A27 2.09440 -0.02295 0.00000 -0.04236 -0.04250 2.05190 A28 2.09440 0.00654 0.00000 0.01207 0.01178 2.10618 A29 2.09440 0.00538 0.00000 0.00992 0.00963 2.10403 A30 2.09440 -0.01192 0.00000 -0.02199 -0.02228 2.07211 A31 1.91767 -0.05947 0.00000 -0.05909 -0.05859 1.85907 A32 2.18276 0.00830 0.00000 -0.00200 -0.00230 2.18046 A33 2.18276 0.05117 0.00000 0.06109 0.06078 2.24354 A34 1.91766 0.03335 0.00000 0.04084 0.04072 1.95838 D1 3.14103 -0.01553 0.00000 -0.02108 -0.02117 3.11986 D2 1.02245 -0.01811 0.00000 -0.03351 -0.03350 0.98895 D3 -1.02359 -0.02274 0.00000 -0.02327 -0.02320 -1.04679 D4 -1.01066 0.01837 0.00000 0.05711 0.05736 -0.95330 D5 -3.12925 0.01579 0.00000 0.04468 0.04503 -3.08422 D6 1.10790 0.01116 0.00000 0.05492 0.05533 1.16323 D7 0.00091 -0.00115 0.00000 0.00729 0.00745 0.00837 D8 2.10837 0.02900 0.00000 0.07975 0.08030 2.18867 D9 -2.10650 -0.03165 0.00000 -0.07112 -0.07156 -2.17806 D10 0.00096 -0.00150 0.00000 0.00134 0.00128 0.00225 D11 -0.98925 0.01854 0.00000 0.03070 0.03051 -0.95873 D12 -3.10495 -0.03243 0.00000 -0.08411 -0.08352 3.09471 D13 3.14114 0.01998 0.00000 0.02891 0.02859 -3.11345 D14 1.02544 -0.03099 0.00000 -0.08590 -0.08545 0.94000 D15 1.03819 0.02177 0.00000 0.01710 0.01692 1.05511 D16 -1.07751 -0.02920 0.00000 -0.09771 -0.09711 -1.17462 D17 0.98826 0.00060 0.00000 0.00523 0.00575 0.99401 D18 3.14104 -0.00641 0.00000 -0.01247 -0.01224 3.12880 D19 -1.03920 -0.00429 0.00000 -0.00732 -0.00726 -1.04646 D20 3.14107 0.01589 0.00000 0.03385 0.03390 -3.10821 D21 1.00955 -0.01325 0.00000 -0.03915 -0.03931 0.97025 D22 -1.02357 0.01750 0.00000 0.02686 0.02655 -0.99702 D23 3.12810 -0.01163 0.00000 -0.04613 -0.04666 3.08144 D24 1.02250 0.00304 0.00000 0.00392 0.00421 1.02671 D25 -1.10901 -0.02609 0.00000 -0.06908 -0.06900 -1.17801 D26 0.98833 -0.02194 0.00000 -0.03750 -0.03720 0.95113 D27 3.10397 0.02584 0.00000 0.07905 0.07873 -3.10049 D28 3.14112 -0.02348 0.00000 -0.05138 -0.05124 3.08988 D29 -1.02642 0.02430 0.00000 0.06518 0.06468 -0.96174 D30 -1.03909 -0.01168 0.00000 -0.02282 -0.02274 -1.06183 D31 1.07656 0.03610 0.00000 0.09373 0.09318 1.16974 D32 -0.98938 0.00395 0.00000 0.00703 0.00658 -0.98280 D33 2.15222 -0.00282 0.00000 -0.00843 -0.00860 2.14362 D34 3.14103 0.00636 0.00000 0.01412 0.01392 -3.12824 D35 -0.00056 -0.00041 0.00000 -0.00134 -0.00126 -0.00182 D36 1.03808 0.00718 0.00000 0.01622 0.01652 1.05460 D37 -2.10351 0.00040 0.00000 0.00077 0.00134 -2.10217 D38 0.00078 0.00759 0.00000 0.00774 0.00751 0.00829 D39 2.10825 0.01941 0.00000 0.05890 0.06033 2.16859 D40 -2.10662 -0.01982 0.00000 -0.07154 -0.07284 -2.17947 D41 0.00085 -0.00800 0.00000 -0.02038 -0.02002 -0.01917 D42 -2.09351 -0.02789 0.00000 -0.07698 -0.07852 -2.17203 D43 1.04809 -0.01709 0.00000 -0.04532 -0.04686 1.00123 D44 0.01809 -0.00092 0.00000 -0.00748 -0.00594 0.01215 D45 -3.12350 0.00988 0.00000 0.02418 0.02572 -3.09778 D46 1.05566 -0.01929 0.00000 -0.06694 -0.06619 0.98947 D47 -2.08593 -0.00382 0.00000 -0.02157 -0.02084 -2.10676 D48 -1.05599 -0.04670 0.00000 -0.12657 -0.12731 -1.18330 D49 2.08561 -0.03123 0.00000 -0.08121 -0.08196 2.00365 D50 0.00090 -0.00375 0.00000 -0.00801 -0.00800 -0.00710 D51 -3.14069 0.00302 0.00000 0.00745 0.00791 -3.13279 Item Value Threshold Converged? Maximum Force 0.210694 0.000450 NO RMS Force 0.031147 0.000300 NO Maximum Displacement 0.527260 0.001800 NO RMS Displacement 0.098240 0.001200 NO Predicted change in Energy=-1.063577D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.158403 0.201827 -0.085869 2 6 0 -0.625778 0.100189 -0.069834 3 6 0 -1.516326 2.537630 -0.066032 4 6 0 -2.632768 1.470151 -0.077830 5 1 0 -2.561001 -0.390107 -0.939882 6 1 0 -3.331369 1.666205 -0.924512 7 1 0 -1.934585 3.583789 -0.024586 8 1 0 -0.272168 -0.955696 -0.054598 9 6 0 -0.614976 2.300728 1.157916 10 6 0 -0.093405 0.850504 1.156584 11 6 0 0.356912 3.262557 1.228866 12 6 0 1.274581 0.707451 1.202650 13 1 0 1.405710 3.033099 1.269064 14 1 0 0.072332 4.297215 1.275526 15 1 0 1.887585 1.010317 0.369237 16 1 0 1.748304 0.252930 2.054403 17 16 0 -0.622506 2.290003 -1.388801 18 8 0 -0.132818 0.814350 -1.322019 19 8 0 -0.367913 3.299175 -2.440358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536076 0.000000 3 C 2.422526 2.595036 0.000000 4 C 1.354154 2.429994 1.544698 0.000000 5 H 1.114365 2.177720 3.229025 2.051547 0.000000 6 H 2.055134 3.240849 2.188778 1.115056 2.195933 7 H 3.389914 3.721625 1.127434 2.226603 4.125774 8 H 2.213306 1.113627 3.708286 3.384924 2.518408 9 C 2.886963 2.519893 1.538377 2.507671 3.927895 10 C 2.495734 1.533132 2.523071 2.890693 3.467465 11 C 4.174135 3.557087 2.389832 3.722682 5.153604 12 C 3.701529 2.366294 3.570472 4.181952 4.528440 13 H 4.749194 3.810715 3.250579 4.535001 5.686174 14 H 4.858166 4.462329 2.723922 4.140221 5.814934 15 H 4.151000 2.708894 3.756163 4.565623 4.844058 16 H 4.454856 3.189354 4.513747 5.022135 5.286715 17 S 2.901223 2.556359 1.615535 2.536130 3.338005 18 O 2.450765 1.523484 2.541907 2.868420 2.737301 19 O 4.282877 3.989912 2.745219 3.749191 4.546631 6 7 8 9 10 6 H 0.000000 7 H 2.537321 0.000000 8 H 4.121872 4.834404 0.000000 9 C 3.481080 2.187676 3.491705 0.000000 10 C 3.934557 3.500850 2.182035 1.541164 0.000000 11 C 4.559472 2.631595 4.453838 1.369202 2.454793 12 C 5.163216 4.480868 2.595990 2.472036 1.376217 13 H 5.396303 3.624136 4.525245 2.152184 2.650230 14 H 4.831931 2.495392 5.429639 2.114754 3.452743 15 H 5.416775 4.624591 2.951165 2.924037 2.137704 16 H 6.055936 5.383354 3.160850 3.253039 2.134261 17 S 2.818266 2.292709 3.526670 2.546751 2.971715 18 O 3.333826 3.549576 2.181476 2.931190 2.479180 19 O 3.707620 2.893340 4.879032 3.742394 4.359970 11 12 13 14 15 11 C 0.000000 12 C 2.715026 0.000000 13 H 1.074358 2.330288 0.000000 14 H 1.074095 3.786439 1.837370 0.000000 15 H 2.855610 1.077998 2.265732 3.862668 0.000000 16 H 3.416919 1.075401 2.909204 4.446547 1.852787 17 S 2.959274 3.580367 3.424923 3.407394 3.320972 18 O 3.569392 2.892430 3.742142 4.349675 2.642116 19 O 3.740310 4.763017 4.120236 3.872685 4.268486 16 17 18 19 16 H 0.000000 17 S 4.650383 0.000000 18 O 3.905642 1.556215 0.000000 19 O 5.827595 1.479533 2.735015 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238069 2.108733 0.476209 2 6 0 -0.881436 1.222531 -0.600942 3 6 0 0.574198 -0.085782 1.103069 4 6 0 0.518686 1.433983 1.373854 5 1 0 0.328755 2.934602 -0.012117 6 1 0 1.554283 1.841121 1.445450 7 1 0 1.180738 -0.630294 1.881994 8 1 0 -1.513302 1.807103 -1.307474 9 6 0 -0.860138 -0.641842 1.094203 10 6 0 -1.723799 0.141645 0.086519 11 6 0 -0.845551 -1.998290 0.908326 12 6 0 -2.347570 -0.613740 -0.880061 13 1 0 -1.382709 -2.486377 0.116190 14 1 0 -0.299399 -2.618616 1.594325 15 1 0 -1.773191 -1.113350 -1.643316 16 1 0 -3.420282 -0.682531 -0.912354 17 16 0 1.181476 -0.271331 -0.382440 18 8 0 0.263621 0.542074 -1.340418 19 8 0 2.391825 -1.056297 -0.710921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4843604 1.1737340 0.9970517 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 356.6659539183 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= 0.999433 -0.029943 -0.005966 -0.014180 Ang= -3.86 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) = 0.280321870021 A.U. after 20 cycles NFock= 19 Conv=0.67D-08 -V/T= 1.0081 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 0.037723295 0.009713054 -0.054372321 2 6 -0.019396823 -0.017113293 0.020141632 3 6 -0.123898993 0.014008707 0.154708430 4 6 0.030777030 0.017549239 -0.049742075 5 1 -0.009914744 -0.020072928 0.028311440 6 1 -0.021563532 0.008205405 0.029721006 7 1 -0.004148796 -0.002099073 0.003253051 8 1 0.000375445 0.007105070 -0.009413264 9 6 0.040475309 -0.030316544 -0.028055837 10 6 -0.000881481 0.047034999 -0.051817262 11 6 -0.019998553 -0.004305077 0.014595913 12 6 0.001369428 -0.011012638 0.035803195 13 1 0.001917233 0.006364557 0.016285773 14 1 0.005091330 0.004963575 -0.006267238 15 1 0.001552683 -0.029004759 -0.013655052 16 1 0.008415950 0.018455284 0.008562522 17 16 0.105492894 0.056271914 -0.180858382 18 8 -0.013878193 -0.051977663 0.041791183 19 8 -0.019509481 -0.023769830 0.041007286 ------------------------------------------------------------------- Cartesian Forces: Max 0.180858382 RMS 0.045521547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.135013627 RMS 0.019791389 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.99D-02 DEPred=-1.06D-01 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 4.66D-01 DXNew= 5.0454D-01 1.3970D+00 Trust test= 9.39D-01 RLast= 4.66D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.597 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.18469794 RMS(Int)= 0.02067192 Iteration 2 RMS(Cart)= 0.02726470 RMS(Int)= 0.00419846 Iteration 3 RMS(Cart)= 0.00048550 RMS(Int)= 0.00418368 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00418368 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00418368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90276 -0.01812 -0.08930 0.00000 -0.08995 2.81281 R2 2.55898 0.01564 0.05349 0.00000 0.05320 2.61218 R3 2.10585 -0.00745 -0.02062 0.00000 -0.02062 2.08522 R4 2.10445 -0.00675 -0.02791 0.00000 -0.02791 2.07654 R5 2.89720 0.00778 0.02612 0.00000 0.02536 2.92256 R6 2.87897 -0.01156 -0.01040 0.00000 -0.01262 2.86634 R7 2.91906 -0.02182 -0.05670 0.00000 -0.05627 2.86279 R8 2.13054 -0.00029 0.02425 0.00000 0.02425 2.15479 R9 2.90711 -0.00125 0.04592 0.00000 0.04808 2.95519 R10 3.05292 0.13501 0.33752 0.00000 0.33859 3.39151 R11 2.10715 -0.00762 -0.01800 0.00000 -0.01800 2.08915 R12 2.91238 -0.01423 0.06884 0.00000 0.07088 2.98326 R13 2.58742 -0.00301 0.11037 0.00000 0.11037 2.69778 R14 2.60067 0.01454 0.13688 0.00000 0.13688 2.73755 R15 2.03024 0.00112 0.01647 0.00000 0.01647 2.04671 R16 2.02975 0.00316 0.01548 0.00000 0.01548 2.04522 R17 2.03712 0.00329 0.03023 0.00000 0.03023 2.06735 R18 2.03221 0.00269 0.02041 0.00000 0.02041 2.05262 R19 2.94082 0.04650 0.12574 0.00000 0.12372 3.06454 R20 2.79591 -0.04872 -0.07735 0.00000 -0.07735 2.71856 A1 1.99482 0.00951 0.04393 0.00000 0.03858 2.03339 A2 1.91062 0.00676 0.05790 0.00000 0.04892 1.95954 A3 1.95574 0.01090 0.06283 0.00000 0.05239 2.00813 A4 1.96026 -0.00045 -0.02514 0.00000 -0.02599 1.93428 A5 1.89909 -0.00107 0.04778 0.00000 0.04932 1.94842 A6 1.85798 0.00143 -0.03439 0.00000 -0.03407 1.82391 A7 1.92071 0.00464 0.00609 0.00000 0.00546 1.92618 A8 1.93153 -0.00514 0.02772 0.00000 0.02690 1.95843 A9 1.89201 0.00052 -0.02303 0.00000 -0.02215 1.86986 A10 1.95346 -0.00274 -0.03878 0.00000 -0.03845 1.91501 A11 1.89983 0.00641 0.04927 0.00000 0.04951 1.94934 A12 1.86262 -0.00368 -0.02502 0.00000 -0.02354 1.83908 A13 1.90817 0.00047 -0.01893 0.00000 -0.01949 1.88868 A14 1.95798 0.00907 0.08059 0.00000 0.07868 2.03665 A15 1.87933 -0.00985 -0.04850 0.00000 -0.04468 1.83465 A16 1.97591 0.00080 0.00613 0.00000 0.00417 1.98008 A17 1.96021 0.01072 0.07175 0.00000 0.06447 2.02468 A18 1.91465 0.01268 0.06587 0.00000 0.05870 1.97335 A19 1.92038 0.00745 0.00544 0.00000 -0.00129 1.91909 A20 1.92724 0.01350 0.03318 0.00000 0.01494 1.94218 A21 2.00517 0.00448 0.16167 0.00000 0.15382 2.15900 A22 1.92165 0.00681 0.00796 0.00000 0.00418 1.92583 A23 1.89766 -0.00379 -0.02605 0.00000 -0.04209 1.85557 A24 2.01993 0.02108 0.19114 0.00000 0.18953 2.20946 A25 2.14700 0.00567 0.10520 0.00000 0.10450 2.25150 A26 2.08388 0.00316 -0.02103 0.00000 -0.02173 2.06215 A27 2.05190 -0.00902 -0.08500 0.00000 -0.08570 1.96619 A28 2.10618 -0.00051 0.02356 0.00000 0.02196 2.12813 A29 2.10403 0.00642 0.01927 0.00000 0.01766 2.12169 A30 2.07211 -0.00626 -0.04456 0.00000 -0.04618 2.02593 A31 1.85907 -0.04255 -0.11719 0.00000 -0.11451 1.74457 A32 2.18046 -0.00063 -0.00460 0.00000 -0.00617 2.17429 A33 2.24354 0.04312 0.12155 0.00000 0.11972 2.36325 A34 1.95838 0.02258 0.08145 0.00000 0.08129 2.03967 D1 3.11986 -0.01055 -0.04234 0.00000 -0.04238 3.07749 D2 0.98895 -0.01539 -0.06699 0.00000 -0.06626 0.92269 D3 -1.04679 -0.01622 -0.04641 0.00000 -0.04579 -1.09258 D4 -0.95330 0.01706 0.11472 0.00000 0.11601 -0.83729 D5 -3.08422 0.01222 0.09007 0.00000 0.09212 -2.99209 D6 1.16323 0.01139 0.11066 0.00000 0.11259 1.27582 D7 0.00837 -0.00114 0.01491 0.00000 0.01577 0.02414 D8 2.18867 0.02531 0.16060 0.00000 0.16329 2.35197 D9 -2.17806 -0.02729 -0.14313 0.00000 -0.14498 -2.32303 D10 0.00225 -0.00084 0.00257 0.00000 0.00255 0.00479 D11 -0.95873 0.01283 0.06102 0.00000 0.05925 -0.89949 D12 3.09471 -0.01628 -0.16704 0.00000 -0.16219 2.93252 D13 -3.11345 0.01108 0.05718 0.00000 0.05458 -3.05887 D14 0.94000 -0.01803 -0.17089 0.00000 -0.16685 0.77314 D15 1.05511 0.01423 0.03384 0.00000 0.03230 1.08742 D16 -1.17462 -0.01487 -0.19423 0.00000 -0.18914 -1.36376 D17 0.99401 0.00209 0.01149 0.00000 0.01474 1.00875 D18 3.12880 -0.00058 -0.02449 0.00000 -0.02303 3.10577 D19 -1.04646 0.00232 -0.01453 0.00000 -0.01428 -1.06074 D20 -3.10821 0.01112 0.06781 0.00000 0.06793 -3.04028 D21 0.97025 -0.01381 -0.07861 0.00000 -0.07938 0.89087 D22 -0.99702 0.01427 0.05310 0.00000 0.05103 -0.94599 D23 3.08144 -0.01066 -0.09332 0.00000 -0.09628 2.98516 D24 1.02671 0.00403 0.00842 0.00000 0.01008 1.03679 D25 -1.17801 -0.02090 -0.13800 0.00000 -0.13724 -1.31525 D26 0.95113 -0.01353 -0.07439 0.00000 -0.07171 0.87942 D27 -3.10049 0.00809 0.15745 0.00000 0.15409 -2.94640 D28 3.08988 -0.01255 -0.10249 0.00000 -0.10076 2.98912 D29 -0.96174 0.00907 0.12936 0.00000 0.12504 -0.83670 D30 -1.06183 -0.00729 -0.04548 0.00000 -0.04428 -1.10611 D31 1.16974 0.01433 0.18637 0.00000 0.18152 1.35126 D32 -0.98280 0.00106 0.01315 0.00000 0.01021 -0.97259 D33 2.14362 -0.00244 -0.01720 0.00000 -0.01790 2.12572 D34 -3.12824 0.00134 0.02783 0.00000 0.02633 -3.10191 D35 -0.00182 -0.00216 -0.00252 0.00000 -0.00178 -0.00360 D36 1.05460 0.00173 0.03304 0.00000 0.03436 1.08896 D37 -2.10217 -0.00176 0.00268 0.00000 0.00625 -2.09592 D38 0.00829 0.00439 0.01501 0.00000 0.01359 0.02188 D39 2.16859 0.02098 0.12066 0.00000 0.12963 2.29822 D40 -2.17947 -0.02346 -0.14569 0.00000 -0.15363 -2.33310 D41 -0.01917 -0.00686 -0.04004 0.00000 -0.03759 -0.05676 D42 -2.17203 -0.02589 -0.15704 0.00000 -0.16544 -2.33747 D43 1.00123 -0.01836 -0.09372 0.00000 -0.10217 0.89906 D44 0.01215 -0.00111 -0.01188 0.00000 -0.00343 0.00873 D45 -3.09778 0.00641 0.05144 0.00000 0.05985 -3.03793 D46 0.98947 -0.01692 -0.13238 0.00000 -0.12833 0.86115 D47 -2.10676 -0.00762 -0.04167 0.00000 -0.03779 -2.14455 D48 -1.18330 -0.03856 -0.25462 0.00000 -0.25850 -1.44180 D49 2.00365 -0.02927 -0.16391 0.00000 -0.16797 1.83568 D50 -0.00710 -0.00309 -0.01601 0.00000 -0.01603 -0.02313 D51 -3.13279 0.00113 0.01581 0.00000 0.01882 -3.11396 Item Value Threshold Converged? Maximum Force 0.135014 0.000450 NO RMS Force 0.019791 0.000300 NO Maximum Displacement 1.098708 0.001800 NO RMS Displacement 0.191993 0.001200 NO Predicted change in Energy=-5.394316D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.096166 0.215526 -0.127663 2 6 0 -0.613341 0.091731 -0.089411 3 6 0 -1.541806 2.574013 -0.075858 4 6 0 -2.608854 1.499028 -0.104218 5 1 0 -2.552851 -0.456579 -0.874203 6 1 0 -3.418116 1.711021 -0.826960 7 1 0 -2.029408 3.596935 0.050951 8 1 0 -0.310399 -0.963661 -0.046191 9 6 0 -0.538262 2.361205 1.104458 10 6 0 -0.006184 0.874916 1.097945 11 6 0 0.300935 3.502212 1.283086 12 6 0 1.375507 0.451849 1.200578 13 1 0 1.373585 3.543561 1.427172 14 1 0 -0.169110 4.473203 1.370140 15 1 0 2.039715 0.428905 0.331600 16 1 0 1.772380 0.023277 2.116358 17 16 0 -0.572827 2.321906 -1.565321 18 8 0 -0.142486 0.771790 -1.360831 19 8 0 -0.380902 3.311482 -2.591707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488476 0.000000 3 C 2.423316 2.650275 0.000000 4 C 1.382308 2.441880 1.514923 0.000000 5 H 1.103453 2.162925 3.293032 2.102478 0.000000 6 H 2.114964 3.321573 2.197601 1.105533 2.334397 7 H 3.386781 3.783042 1.140266 2.181983 4.190570 8 H 2.141514 1.098860 3.745982 3.369139 2.443630 9 C 2.923889 2.565438 1.563820 2.547862 3.989182 10 C 2.510963 1.546555 2.573495 2.934042 3.485364 11 C 4.305649 3.788276 2.470623 3.795291 5.335731 12 C 3.724592 2.397764 3.826694 4.321367 4.534529 13 H 5.052969 4.261810 3.420325 4.731289 6.059237 14 H 4.907624 4.639497 2.753566 4.119685 5.917943 15 H 4.166769 2.707331 4.194616 4.790021 4.830084 16 H 4.476409 3.249887 4.721852 5.128743 5.280278 17 S 2.970565 2.674627 1.794708 2.637680 3.481109 18 O 2.376342 1.516804 2.618637 2.861979 2.748738 19 O 4.312608 4.084399 2.867238 3.799521 4.676052 6 7 8 9 10 6 H 0.000000 7 H 2.501182 0.000000 8 H 4.173899 4.874779 0.000000 9 C 3.527985 2.204636 3.525713 0.000000 10 C 4.005698 3.549510 2.186769 1.578672 0.000000 11 C 4.635947 2.637731 4.699440 1.427606 2.651657 12 C 5.354928 4.775631 2.529898 2.705068 1.448651 13 H 5.603545 3.671130 5.032063 2.270962 3.022221 14 H 4.797180 2.443115 5.620093 2.160416 3.612244 15 H 5.724859 5.164585 2.757718 3.313165 2.229779 16 H 6.201036 5.611642 3.160480 3.439318 2.219401 17 S 3.002337 2.521837 3.629266 2.670292 3.083480 18 O 3.449192 3.679001 2.183636 2.959819 2.464709 19 O 3.860113 3.127730 4.976090 3.819611 4.437432 11 12 13 14 15 11 C 0.000000 12 C 3.235156 0.000000 13 H 1.083074 3.100005 0.000000 14 H 1.082286 4.311135 1.802053 0.000000 15 H 3.657034 1.093993 3.368247 4.723751 0.000000 16 H 3.868137 1.086202 3.609212 4.912032 1.849693 17 S 3.204685 3.865658 3.773059 3.661693 3.742611 18 O 3.826503 2.994575 4.213567 4.599931 2.782785 19 O 3.938947 5.063981 4.391296 4.134089 4.765959 16 17 18 19 16 H 0.000000 17 S 4.933401 0.000000 18 O 4.039533 1.621687 0.000000 19 O 6.133090 1.438599 2.832301 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391554 1.959692 0.781725 2 6 0 -1.005401 1.249090 -0.373175 3 6 0 0.594275 -0.224674 1.141094 4 6 0 0.434187 1.210534 1.598848 5 1 0 0.003408 2.951024 0.500878 6 1 0 1.391764 1.683350 1.884669 7 1 0 1.195680 -0.809972 1.913069 8 1 0 -1.691574 1.911168 -0.919356 9 6 0 -0.788987 -0.931517 0.960838 10 6 0 -1.739696 -0.036710 0.073326 11 6 0 -0.632125 -2.339231 0.782529 12 6 0 -2.523221 -0.473743 -1.064075 13 1 0 -1.099287 -2.990236 0.053830 14 1 0 -0.032723 -2.881466 1.502280 15 1 0 -2.089736 -0.565846 -2.064290 16 1 0 -3.598961 -0.607696 -0.995715 17 16 0 1.286590 -0.122500 -0.511551 18 8 0 0.173830 0.817692 -1.224060 19 8 0 2.532561 -0.719064 -0.913092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3925584 1.0631032 0.9314245 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 349.2553204482 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= 0.995894 -0.082336 -0.008403 -0.036667 Ang= -10.39 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) = 0.194112675702 A.U. after 17 cycles NFock= 16 Conv=0.88D-08 -V/T= 1.0057 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 -0.006491054 0.037135805 -0.041584067 2 6 -0.001688238 0.011600922 0.016716694 3 6 -0.053893013 0.003841402 0.095783370 4 6 0.043206599 -0.013538839 -0.045323537 5 1 -0.008277141 -0.012886974 0.023996475 6 1 -0.012306051 0.003111807 0.026500436 7 1 0.008868887 -0.011576946 -0.006342382 8 1 0.007554664 -0.000412597 -0.011085642 9 6 0.071003175 0.006405950 -0.033344522 10 6 0.064694829 0.040192444 -0.047953571 11 6 -0.048033376 -0.063064658 0.005239369 12 6 -0.065279180 0.023112532 0.023435416 13 1 -0.009421965 -0.009389976 0.010809244 14 1 0.002819002 -0.000955403 -0.009702480 15 1 -0.015911786 -0.020289095 0.000577084 16 1 0.004067481 0.021611204 -0.000308021 17 16 0.048536733 0.011282427 -0.063580923 18 8 -0.014610305 -0.016717936 0.031414609 19 8 -0.014839262 -0.009462068 0.024752447 ------------------------------------------------------------------- Cartesian Forces: Max 0.095783370 RMS 0.031980537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089995766 RMS 0.017565436 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00733 0.01433 0.01808 0.02366 0.02463 Eigenvalues --- 0.02714 0.02841 0.02885 0.02918 0.03006 Eigenvalues --- 0.03452 0.03884 0.05276 0.05681 0.07098 Eigenvalues --- 0.07386 0.07589 0.10642 0.10799 0.12064 Eigenvalues --- 0.12497 0.13453 0.14131 0.15896 0.16000 Eigenvalues --- 0.16000 0.16101 0.18023 0.19156 0.20948 Eigenvalues --- 0.23486 0.25661 0.25979 0.27316 0.28102 Eigenvalues --- 0.28990 0.29842 0.31409 0.31511 0.31579 Eigenvalues --- 0.31681 0.37197 0.37230 0.37230 0.37389 Eigenvalues --- 0.39445 0.51885 0.57222 0.63484 0.66949 Eigenvalues --- 0.76196 RFO step: Lambda=-1.13215532D-01 EMin= 7.33077780D-03 Quartic linear search produced a step of 0.37657. Iteration 1 RMS(Cart)= 0.08653403 RMS(Int)= 0.01285429 Iteration 2 RMS(Cart)= 0.01467265 RMS(Int)= 0.00330731 Iteration 3 RMS(Cart)= 0.00035517 RMS(Int)= 0.00329293 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00329293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81281 0.00251 -0.03387 0.01056 -0.02384 2.78897 R2 2.61218 -0.02537 0.02004 -0.05044 -0.03002 2.58216 R3 2.08522 -0.00496 -0.00777 -0.01030 -0.01806 2.06716 R4 2.07654 0.00204 -0.01051 0.00795 -0.00256 2.07399 R5 2.92256 -0.00632 0.00955 -0.02331 -0.01399 2.90857 R6 2.86634 -0.02195 -0.00475 -0.05376 -0.05910 2.80725 R7 2.86279 -0.02073 -0.02119 -0.05409 -0.07438 2.78841 R8 2.15479 -0.01488 0.00913 -0.03948 -0.03035 2.12444 R9 2.95519 -0.03095 0.01811 -0.09122 -0.07179 2.88340 R10 3.39151 0.03471 0.12750 0.01297 0.13991 3.53142 R11 2.08915 -0.00772 -0.00678 -0.01750 -0.02428 2.06487 R12 2.98326 -0.06689 0.02669 -0.19235 -0.16426 2.81899 R13 2.69778 -0.09000 0.04156 -0.15238 -0.11082 2.58696 R14 2.73755 -0.07902 0.05155 -0.13885 -0.08730 2.65025 R15 2.04671 -0.00825 0.00620 -0.01986 -0.01366 2.03305 R16 2.04522 -0.00286 0.00583 -0.00791 -0.00208 2.04314 R17 2.06735 -0.00969 0.01138 -0.02424 -0.01286 2.05449 R18 2.05262 -0.00730 0.00769 -0.01819 -0.01051 2.04212 R19 3.06454 0.00406 0.04659 0.00111 0.04594 3.11048 R20 2.71856 -0.02615 -0.02913 -0.02180 -0.05093 2.66763 A1 2.03339 -0.00424 0.01453 -0.01661 -0.00543 2.02797 A2 1.95954 0.00882 0.01842 0.05830 0.06785 2.02739 A3 2.00813 0.00782 0.01973 0.04831 0.05788 2.06601 A4 1.93428 0.00329 -0.00979 0.02014 0.00913 1.94341 A5 1.94842 -0.00473 0.01857 0.00117 0.02103 1.96944 A6 1.82391 0.00419 -0.01283 -0.00824 -0.02083 1.80308 A7 1.92618 0.00572 0.00206 0.01952 0.02022 1.94640 A8 1.95843 -0.00704 0.01013 -0.01498 -0.00545 1.95298 A9 1.86986 -0.00200 -0.00834 -0.02083 -0.02838 1.84148 A10 1.91501 0.00071 -0.01448 0.00711 -0.00827 1.90674 A11 1.94934 0.00193 0.01865 0.01430 0.03361 1.98295 A12 1.83908 0.00092 -0.00887 -0.00677 -0.01438 1.82470 A13 1.88868 0.00328 -0.00734 0.01220 0.00409 1.89277 A14 2.03665 -0.00063 0.02963 0.00597 0.03485 2.07151 A15 1.83465 -0.00638 -0.01682 -0.03358 -0.04859 1.78607 A16 1.98008 0.00397 0.00157 0.01674 0.01594 1.99602 A17 2.02468 0.00366 0.02428 0.04011 0.05363 2.07831 A18 1.97335 0.00820 0.02211 0.05082 0.06248 2.03583 A19 1.91909 0.01279 -0.00049 0.04498 0.04214 1.96123 A20 1.94218 0.01740 0.00563 0.08738 0.08269 2.02487 A21 2.15900 -0.01916 0.05793 -0.05494 -0.01042 2.14858 A22 1.92583 0.00394 0.00158 0.01447 0.01303 1.93886 A23 1.85557 0.00905 -0.01585 0.05975 0.03162 1.88719 A24 2.20946 -0.00271 0.07137 -0.00535 0.06169 2.27115 A25 2.25150 -0.01226 0.03935 -0.05209 -0.01304 2.23845 A26 2.06215 0.00725 -0.00818 0.02811 0.01962 2.08177 A27 1.96619 0.00487 -0.03227 0.02294 -0.00964 1.95656 A28 2.12813 -0.00784 0.00827 -0.03216 -0.02469 2.10345 A29 2.12169 0.00540 0.00665 0.01910 0.02496 2.14664 A30 2.02593 0.00212 -0.01739 0.01044 -0.00776 2.01817 A31 1.74457 -0.01678 -0.04312 -0.02105 -0.06477 1.67979 A32 2.17429 -0.01208 -0.00233 -0.04465 -0.04668 2.12761 A33 2.36325 0.02881 0.04508 0.06491 0.10968 2.47293 A34 2.03967 0.00430 0.03061 0.00395 0.03486 2.07453 D1 3.07749 -0.00383 -0.01596 -0.00597 -0.02160 3.05589 D2 0.92269 -0.01022 -0.02495 -0.04669 -0.07114 0.85155 D3 -1.09258 -0.00798 -0.01724 -0.01811 -0.03577 -1.12835 D4 -0.83729 0.01377 0.04369 0.11756 0.16294 -0.67436 D5 -2.99209 0.00738 0.03469 0.07684 0.11339 -2.87870 D6 1.27582 0.00962 0.04240 0.10542 0.14877 1.42459 D7 0.02414 -0.00247 0.00594 -0.00486 0.00133 0.02547 D8 2.35197 0.01829 0.06149 0.13367 0.19723 2.54920 D9 -2.32303 -0.02078 -0.05459 -0.13506 -0.19096 -2.51399 D10 0.00479 -0.00003 0.00096 0.00347 0.00495 0.00974 D11 -0.89949 0.00562 0.02231 0.02674 0.04869 -0.85079 D12 2.93252 -0.00263 -0.06108 -0.03488 -0.09279 2.83973 D13 -3.05887 0.00059 0.02056 -0.01421 0.00534 -3.05353 D14 0.77314 -0.00766 -0.06283 -0.07582 -0.13615 0.63699 D15 1.08742 0.00704 0.01216 0.00565 0.01818 1.10559 D16 -1.36376 -0.00120 -0.07122 -0.05597 -0.12331 -1.48707 D17 1.00875 0.00247 0.00555 0.01831 0.02686 1.03561 D18 3.10577 0.00527 -0.00867 0.02944 0.02223 3.12800 D19 -1.06074 0.00675 -0.00538 0.03066 0.02535 -1.03539 D20 -3.04028 0.00425 0.02558 0.01955 0.04615 -2.99413 D21 0.89087 -0.01380 -0.02989 -0.11034 -0.14123 0.74963 D22 -0.94599 0.01008 0.01922 0.04879 0.06772 -0.87827 D23 2.98516 -0.00798 -0.03626 -0.08110 -0.11967 2.86549 D24 1.03679 0.00400 0.00379 0.01233 0.01791 1.05470 D25 -1.31525 -0.01406 -0.05168 -0.11756 -0.16948 -1.48473 D26 0.87942 -0.00542 -0.02701 -0.03422 -0.06173 0.81769 D27 -2.94640 -0.00233 0.05803 0.02287 0.08325 -2.86315 D28 2.98912 -0.00117 -0.03794 -0.00844 -0.04778 2.94134 D29 -0.83670 0.00192 0.04709 0.04865 0.09720 -0.73950 D30 -1.10611 -0.00387 -0.01668 -0.01441 -0.03270 -1.13881 D31 1.35126 -0.00078 0.06835 0.04269 0.11227 1.46353 D32 -0.97259 -0.00218 0.00384 -0.00172 -0.00070 -0.97329 D33 2.12572 -0.00236 -0.00674 -0.01542 -0.02210 2.10362 D34 -3.10191 -0.00339 0.00991 -0.00951 -0.00106 -3.10297 D35 -0.00360 -0.00358 -0.00067 -0.02322 -0.02247 -0.02606 D36 1.08896 -0.00249 0.01294 -0.00391 0.00963 1.09859 D37 -2.09592 -0.00267 0.00235 -0.01762 -0.01177 -2.10769 D38 0.02188 0.00242 0.00512 0.00873 0.01373 0.03560 D39 2.29822 0.01962 0.04882 0.12149 0.17333 2.47155 D40 -2.33310 -0.02097 -0.05785 -0.13228 -0.18946 -2.52257 D41 -0.05676 -0.00377 -0.01416 -0.01952 -0.02986 -0.08662 D42 -2.33747 -0.02091 -0.06230 -0.14032 -0.20572 -2.54319 D43 0.89906 -0.01936 -0.03847 -0.12737 -0.16897 0.73009 D44 0.00873 0.00072 -0.00129 -0.01486 -0.01302 -0.00429 D45 -3.03793 0.00227 0.02254 -0.00191 0.02373 -3.01420 D46 0.86115 -0.01316 -0.04832 -0.11390 -0.15914 0.70201 D47 -2.14455 -0.01048 -0.01423 -0.09083 -0.10210 -2.24666 D48 -1.44180 -0.02814 -0.09735 -0.20727 -0.30758 -1.74938 D49 1.83568 -0.02546 -0.06325 -0.18421 -0.25054 1.58514 D50 -0.02313 -0.00152 -0.00604 -0.01370 -0.01986 -0.04299 D51 -3.11396 0.00061 0.00709 0.00729 0.01801 -3.09595 Item Value Threshold Converged? Maximum Force 0.089996 0.000450 NO RMS Force 0.017565 0.000300 NO Maximum Displacement 0.427928 0.001800 NO RMS Displacement 0.094206 0.001200 NO Predicted change in Energy=-7.918558D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052704 0.242235 -0.174503 2 6 0 -0.582403 0.122309 -0.129919 3 6 0 -1.529842 2.572160 -0.097484 4 6 0 -2.555578 1.512296 -0.140312 5 1 0 -2.580155 -0.509898 -0.768384 6 1 0 -3.469280 1.736816 -0.695917 7 1 0 -2.028382 3.563266 0.084178 8 1 0 -0.268707 -0.927924 -0.074002 9 6 0 -0.473967 2.357581 0.982903 10 6 0 0.051692 0.961559 0.993721 11 6 0 0.291914 3.447370 1.298888 12 6 0 1.353705 0.487663 1.210652 13 1 0 1.327168 3.471985 1.590580 14 1 0 -0.178737 4.416736 1.387058 15 1 0 1.984277 0.202456 0.372194 16 1 0 1.727171 0.219986 2.188741 17 16 0 -0.546358 2.337357 -1.669057 18 8 0 -0.148407 0.763401 -1.397773 19 8 0 -0.440001 3.354966 -2.641637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475858 0.000000 3 C 2.389113 2.626872 0.000000 4 C 1.366420 2.413626 1.475561 0.000000 5 H 1.093894 2.190511 3.324506 2.117628 0.000000 6 H 2.124225 3.355748 2.194845 1.092684 2.417337 7 H 3.331178 3.738565 1.124204 2.129509 4.197854 8 H 2.135889 1.097507 3.720430 3.344974 2.449429 9 C 2.882132 2.499314 1.525829 2.511817 3.965535 10 C 2.512102 1.539150 2.507191 2.896066 3.492394 11 C 4.235682 3.723163 2.456551 3.731490 5.308706 12 C 3.685446 2.383092 3.790935 4.261158 4.515193 13 H 4.997033 4.222192 3.438277 4.681035 6.057002 14 H 4.834943 4.572337 2.726135 4.051913 5.889351 15 H 4.074025 2.616560 4.264402 4.752750 4.758404 16 H 4.457901 3.274119 4.622519 5.043461 5.275451 17 S 2.981997 2.697532 1.868747 2.656078 3.613087 18 O 2.322575 1.485532 2.621206 2.817184 2.816171 19 O 4.286800 4.096227 2.876327 3.758687 4.798594 6 7 8 9 10 6 H 0.000000 7 H 2.453703 0.000000 8 H 4.210853 4.826206 0.000000 9 C 3.489368 2.162774 3.457416 0.000000 10 C 3.981600 3.452948 2.193818 1.491747 0.000000 11 C 4.588227 2.621588 4.619775 1.368963 2.515966 12 C 5.334471 4.708162 2.507279 2.624661 1.402454 13 H 5.589705 3.679306 4.967580 2.203464 2.878423 14 H 4.727413 2.418076 5.541496 2.119109 3.485119 15 H 5.765103 5.242082 2.559841 3.325732 2.167354 16 H 6.133933 5.450769 3.228194 3.296720 2.187519 17 S 3.138650 2.602513 3.644634 2.653025 3.056284 18 O 3.531053 3.683710 2.151145 2.883577 2.408018 19 O 3.947248 3.161710 4.996523 3.759418 4.380181 11 12 13 14 15 11 C 0.000000 12 C 3.145640 0.000000 13 H 1.075845 3.008525 0.000000 14 H 1.081183 4.221032 1.789337 0.000000 15 H 3.775225 1.087187 3.550504 4.844454 0.000000 16 H 3.642500 1.080641 3.330661 4.678450 1.834735 17 S 3.277732 3.914631 3.927176 3.714673 3.889554 18 O 3.830085 3.022624 4.294648 4.593806 2.827682 19 O 4.008988 5.126299 4.587836 4.174446 4.989853 16 17 18 19 16 H 0.000000 17 S 4.953262 0.000000 18 O 4.083648 1.645995 0.000000 19 O 6.152828 1.411649 2.889365 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335865 1.920667 0.817176 2 6 0 -0.954203 1.271690 -0.355276 3 6 0 0.541459 -0.276418 1.150319 4 6 0 0.429805 1.119195 1.616236 5 1 0 -0.036116 2.964762 0.688257 6 1 0 1.308597 1.543474 2.107836 7 1 0 1.052919 -0.891127 1.940493 8 1 0 -1.618206 1.962521 -0.890415 9 6 0 -0.802857 -0.923350 0.830246 10 6 0 -1.673492 -0.042066 -0.000802 11 6 0 -0.802402 -2.288223 0.724503 12 6 0 -2.540558 -0.363101 -1.055321 13 1 0 -1.393218 -2.905907 0.071169 14 1 0 -0.236647 -2.873473 1.436093 15 1 0 -2.233008 -0.215027 -2.087534 16 1 0 -3.585176 -0.597159 -0.907759 17 16 0 1.333556 -0.145963 -0.537217 18 8 0 0.214292 0.874239 -1.181991 19 8 0 2.564788 -0.769617 -0.833654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4322189 1.0595819 0.9300699 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0406818189 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= 0.999695 -0.015154 0.009838 0.016834 Ang= -2.83 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) = 0.108345410391 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 1.0031 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 -0.018510658 0.018499240 -0.026913138 2 6 0.001767115 0.005128559 0.005866060 3 6 -0.032351691 0.015085267 0.059156181 4 6 0.017406589 -0.017053097 -0.035639610 5 1 -0.003737885 -0.008685699 0.018933795 6 1 -0.008576609 0.002619263 0.019185467 7 1 0.007334989 -0.002375651 -0.009855081 8 1 0.007450191 -0.002309571 -0.009498265 9 6 0.035352960 0.002102877 -0.011103675 10 6 0.050347860 0.001465518 -0.032871503 11 6 -0.023361629 -0.019826581 0.009729064 12 6 -0.044902392 0.014913597 0.017730688 13 1 -0.003515480 -0.007303625 0.007461969 14 1 0.003925786 0.003465460 -0.009299468 15 1 -0.009861394 -0.016561352 0.002804865 16 1 0.007681733 0.020462160 -0.001260643 17 16 0.031022639 -0.012275676 -0.023509062 18 8 -0.006110144 -0.001839918 0.010700909 19 8 -0.011361980 0.004489228 0.008381446 ------------------------------------------------------------------- Cartesian Forces: Max 0.059156181 RMS 0.019208375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047086207 RMS 0.009430131 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.58D-02 DEPred=-7.92D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 8.82D-01 DXNew= 8.4853D-01 2.6450D+00 Trust test= 1.08D+00 RLast= 8.82D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00684 0.01428 0.01518 0.01885 0.01982 Eigenvalues --- 0.02229 0.02462 0.02885 0.02943 0.03071 Eigenvalues --- 0.03218 0.03863 0.05016 0.05678 0.07026 Eigenvalues --- 0.07183 0.07692 0.11040 0.11937 0.12441 Eigenvalues --- 0.12840 0.14184 0.15494 0.15980 0.16000 Eigenvalues --- 0.16100 0.16120 0.19544 0.19842 0.21074 Eigenvalues --- 0.21612 0.25567 0.26275 0.27661 0.27965 Eigenvalues --- 0.29622 0.30838 0.31391 0.31502 0.31571 Eigenvalues --- 0.31841 0.37195 0.37226 0.37233 0.37539 Eigenvalues --- 0.39168 0.51828 0.56481 0.61558 0.64231 Eigenvalues --- 0.76501 RFO step: Lambda=-3.66610422D-02 EMin= 6.83910910D-03 Quartic linear search produced a step of 1.09142. Iteration 1 RMS(Cart)= 0.10861105 RMS(Int)= 0.04823628 Iteration 2 RMS(Cart)= 0.05255010 RMS(Int)= 0.00995205 Iteration 3 RMS(Cart)= 0.00701080 RMS(Int)= 0.00742975 Iteration 4 RMS(Cart)= 0.00010645 RMS(Int)= 0.00742918 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00742918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78897 0.01485 -0.02602 0.09077 0.06441 2.85337 R2 2.58216 -0.01098 -0.03277 0.00299 -0.02752 2.55465 R3 2.06716 -0.00250 -0.01972 0.00161 -0.01811 2.04905 R4 2.07399 0.00386 -0.00279 0.01715 0.01436 2.08835 R5 2.90857 0.00564 -0.01527 0.05012 0.03277 2.94135 R6 2.80725 -0.00520 -0.06450 0.02631 -0.03819 2.76906 R7 2.78841 0.00375 -0.08118 0.09450 0.01555 2.80396 R8 2.12444 -0.00694 -0.03313 0.00109 -0.03204 2.09240 R9 2.88340 -0.00936 -0.07836 0.03373 -0.04171 2.84169 R10 3.53142 0.01624 0.15270 -0.02914 0.12159 3.65301 R11 2.06487 -0.00205 -0.02650 0.01123 -0.01527 2.04960 R12 2.81899 -0.02190 -0.17928 0.06663 -0.11200 2.70699 R13 2.58696 -0.02986 -0.12095 0.03638 -0.08457 2.50240 R14 2.65025 -0.04709 -0.09528 -0.03499 -0.13027 2.51998 R15 2.03305 -0.00153 -0.01491 0.01062 -0.00428 2.02877 R16 2.04314 0.00064 -0.00228 0.00825 0.00597 2.04911 R17 2.05449 -0.00354 -0.01404 0.00358 -0.01046 2.04403 R18 2.04212 -0.00355 -0.01147 -0.00110 -0.01257 2.02955 R19 3.11048 -0.00043 0.05013 -0.02125 0.02640 3.13688 R20 2.66763 -0.00339 -0.05558 0.02803 -0.02756 2.64007 A1 2.02797 -0.00415 -0.00592 -0.01490 -0.02340 2.00457 A2 2.02739 0.00426 0.07405 0.00185 0.05648 2.08387 A3 2.06601 0.00504 0.06317 0.02543 0.06880 2.13481 A4 1.94341 0.00224 0.00996 0.01924 0.02631 1.96972 A5 1.96944 -0.00179 0.02295 -0.02033 0.00676 1.97620 A6 1.80308 0.00244 -0.02273 0.02047 -0.00291 1.80016 A7 1.94640 0.00226 0.02207 0.00152 0.02024 1.96664 A8 1.95298 -0.00420 -0.00595 -0.02660 -0.03296 1.92002 A9 1.84148 -0.00137 -0.03097 0.00492 -0.02531 1.81618 A10 1.90674 0.00235 -0.00903 0.04424 0.03090 1.93764 A11 1.98295 0.00196 0.03668 -0.00786 0.03040 2.01335 A12 1.82470 -0.00163 -0.01569 -0.01378 -0.02655 1.79815 A13 1.89277 0.00238 0.00446 0.03487 0.03430 1.92707 A14 2.07151 -0.00108 0.03804 -0.05354 -0.01489 2.05661 A15 1.78607 -0.00429 -0.05303 -0.01072 -0.06247 1.72360 A16 1.99602 0.00321 0.01739 0.01879 0.02996 2.02598 A17 2.07831 0.00059 0.05853 0.01368 0.04547 2.12377 A18 2.03583 0.00363 0.06820 0.00682 0.04793 2.08376 A19 1.96123 0.00592 0.04599 -0.00160 0.04255 2.00378 A20 2.02487 0.01351 0.09025 0.04060 0.11372 2.13859 A21 2.14858 -0.01391 -0.01137 -0.01515 -0.05669 2.09189 A22 1.93886 0.00075 0.01423 -0.00122 0.00868 1.94754 A23 1.88719 0.01181 0.03452 0.07500 0.09191 1.97910 A24 2.27115 -0.00781 0.06733 -0.05323 -0.00079 2.27036 A25 2.23845 -0.01073 -0.01423 -0.04989 -0.06453 2.17393 A26 2.08177 0.00836 0.02141 0.04819 0.06919 2.15096 A27 1.95656 0.00253 -0.01052 0.00992 -0.00101 1.95554 A28 2.10345 -0.00361 -0.02694 0.00562 -0.02197 2.08148 A29 2.14664 0.00432 0.02724 0.01671 0.04330 2.18995 A30 2.01817 -0.00045 -0.00847 -0.00712 -0.01624 2.00193 A31 1.67979 -0.00313 -0.07069 0.04768 -0.02645 1.65334 A32 2.12761 -0.01680 -0.05094 -0.07222 -0.11973 2.00788 A33 2.47293 0.01974 0.11971 0.02160 0.13853 2.61146 A34 2.07453 0.00069 0.03805 -0.01727 0.02099 2.09552 D1 3.05589 0.00025 -0.02358 0.04850 0.02532 3.08121 D2 0.85155 -0.00318 -0.07765 0.04702 -0.03078 0.82077 D3 -1.12835 -0.00216 -0.03904 0.03871 -0.00248 -1.13083 D4 -0.67436 0.01034 0.17783 0.07737 0.25763 -0.41673 D5 -2.87870 0.00691 0.12376 0.07589 0.20153 -2.67717 D6 1.42459 0.00794 0.16237 0.06758 0.22983 1.65442 D7 0.02547 -0.00286 0.00145 -0.03869 -0.03681 -0.01135 D8 2.54920 0.01023 0.21526 0.02593 0.24537 2.79456 D9 -2.51399 -0.01281 -0.20841 -0.05959 -0.27107 -2.78506 D10 0.00974 0.00027 0.00540 0.00503 0.01111 0.02085 D11 -0.85079 0.00104 0.05315 -0.03837 0.01623 -0.83456 D12 2.83973 -0.00205 -0.10128 -0.04445 -0.14459 2.69514 D13 -3.05353 -0.00238 0.00583 -0.04931 -0.04303 -3.09656 D14 0.63699 -0.00547 -0.14860 -0.05538 -0.20386 0.43313 D15 1.10559 0.00230 0.01984 -0.02094 0.00163 1.10722 D16 -1.48707 -0.00079 -0.13458 -0.02701 -0.15920 -1.64627 D17 1.03561 0.00186 0.02931 -0.00280 0.03128 1.06688 D18 3.12800 0.00388 0.02426 0.01896 0.04430 -3.11088 D19 -1.03539 0.00336 0.02767 0.00877 0.03540 -0.99998 D20 -2.99413 -0.00032 0.05037 -0.05337 0.00115 -2.99298 D21 0.74963 -0.01195 -0.15415 -0.11875 -0.27346 0.47617 D22 -0.87827 0.00575 0.07391 0.01803 0.09406 -0.78421 D23 2.86549 -0.00588 -0.13061 -0.04734 -0.18055 2.68494 D24 1.05470 0.00064 0.01955 -0.00588 0.01831 1.07301 D25 -1.48473 -0.01099 -0.18497 -0.07125 -0.25630 -1.74103 D26 0.81769 -0.00417 -0.06737 -0.01491 -0.08498 0.73272 D27 -2.86315 0.00006 0.09086 0.01837 0.12217 -2.74099 D28 2.94134 0.00184 -0.05214 0.06144 0.00550 2.94685 D29 -0.73950 0.00607 0.10609 0.09472 0.21265 -0.52686 D30 -1.13881 -0.00067 -0.03569 0.01044 -0.03065 -1.16946 D31 1.46353 0.00356 0.12254 0.04372 0.17649 1.64002 D32 -0.97329 -0.00032 -0.00076 0.01992 0.01339 -0.95989 D33 2.10362 -0.00130 -0.02412 -0.01120 -0.02996 2.07366 D34 -3.10297 -0.00138 -0.00116 0.00774 0.00366 -3.09931 D35 -0.02606 -0.00236 -0.02452 -0.02338 -0.03970 -0.06576 D36 1.09859 -0.00058 0.01051 0.00138 0.01339 1.11198 D37 -2.10769 -0.00156 -0.01285 -0.02974 -0.02997 -2.13766 D38 0.03560 0.00207 0.01498 0.01744 0.03309 0.06869 D39 2.47155 0.01527 0.18918 0.08505 0.26755 2.73910 D40 -2.52257 -0.01294 -0.20679 -0.03887 -0.22783 -2.75039 D41 -0.08662 0.00026 -0.03259 0.02874 0.00663 -0.07999 D42 -2.54319 -0.01350 -0.22453 -0.05739 -0.28168 -2.82486 D43 0.73009 -0.01541 -0.18442 -0.14294 -0.32714 0.40295 D44 -0.00429 -0.00072 -0.01421 -0.01278 -0.02721 -0.03151 D45 -3.01420 -0.00263 0.02590 -0.09833 -0.07268 -3.08688 D46 0.70201 -0.01194 -0.17369 -0.11166 -0.28259 0.41941 D47 -2.24666 -0.01350 -0.11144 -0.20825 -0.31700 -2.56366 D48 -1.74938 -0.02178 -0.33570 -0.15652 -0.49490 -2.24428 D49 1.58514 -0.02335 -0.27345 -0.25311 -0.52931 1.05583 D50 -0.04299 -0.00064 -0.02167 -0.00294 -0.02531 -0.06830 D51 -3.09595 0.00385 0.01966 0.04618 0.08048 -3.01547 Item Value Threshold Converged? Maximum Force 0.047086 0.000450 NO RMS Force 0.009430 0.000300 NO Maximum Displacement 0.844598 0.001800 NO RMS Displacement 0.154533 0.001200 NO Predicted change in Energy=-7.255898D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051651 0.238006 -0.245917 2 6 0 -0.545409 0.133342 -0.231728 3 6 0 -1.521951 2.583265 -0.136320 4 6 0 -2.533910 1.500235 -0.204307 5 1 0 -2.639636 -0.595325 -0.614107 6 1 0 -3.544120 1.734839 -0.521795 7 1 0 -2.001774 3.564196 0.046852 8 1 0 -0.187995 -0.912033 -0.205194 9 6 0 -0.401232 2.357045 0.840456 10 6 0 0.121562 1.023475 0.857072 11 6 0 0.310538 3.350554 1.350219 12 6 0 1.312819 0.573095 1.252463 13 1 0 1.270604 3.235103 1.816601 14 1 0 -0.051432 4.370885 1.411093 15 1 0 1.885701 -0.059977 0.588386 16 1 0 1.717256 0.666928 2.242957 17 16 0 -0.530005 2.356535 -1.779934 18 8 0 -0.155667 0.764561 -1.495386 19 8 0 -0.572289 3.447591 -2.651487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509940 0.000000 3 C 2.406831 2.639103 0.000000 4 C 1.351860 2.413148 1.483792 0.000000 5 H 1.084311 2.250101 3.403077 2.137868 0.000000 6 H 2.131685 3.411920 2.226563 1.084602 2.501255 7 H 3.339421 3.737561 1.107251 2.146202 4.259735 8 H 2.190311 1.105105 3.741830 3.364870 2.505605 9 C 2.897311 2.472897 1.503755 2.524672 3.980288 10 C 2.560546 1.556494 2.474047 2.899199 3.522654 11 C 4.220846 3.685873 2.481239 3.732441 5.303967 12 C 3.698254 2.418515 3.742382 4.216526 4.524509 13 H 4.926859 4.136965 3.469460 4.644154 5.989197 14 H 4.881316 4.571613 2.784331 4.124663 5.955121 15 H 4.035790 2.572986 4.373103 4.753482 4.712883 16 H 4.536863 3.395355 4.452614 4.975531 5.360839 17 S 3.026017 2.709201 1.933089 2.689142 3.810928 18 O 2.330919 1.465322 2.649808 2.804307 2.965812 19 O 4.275127 4.103682 2.824002 3.691726 4.976947 6 7 8 9 10 6 H 0.000000 7 H 2.459417 0.000000 8 H 4.285994 4.836315 0.000000 9 C 3.481467 2.156098 3.438855 0.000000 10 C 3.980519 3.408852 2.229445 1.432480 0.000000 11 C 4.579668 2.662930 4.564811 1.324211 2.386254 12 C 5.299764 4.624577 2.565699 2.508026 1.333518 13 H 5.558817 3.734806 4.838791 2.125765 2.670635 14 H 4.783687 2.513113 5.526324 2.122154 3.397355 15 H 5.825532 5.342317 2.378232 3.337004 2.087642 16 H 6.038739 5.200791 3.480882 3.051474 2.143372 17 S 3.324801 2.638502 3.644217 2.623553 3.025787 18 O 3.656628 3.691147 2.115799 2.837687 2.382845 19 O 4.037435 3.055824 5.013816 3.662270 4.320620 11 12 13 14 15 11 C 0.000000 12 C 2.954388 0.000000 13 H 1.073577 2.721456 0.000000 14 H 1.084344 4.038509 1.789474 0.000000 15 H 3.833178 1.081653 3.569931 4.905290 0.000000 16 H 3.158748 1.073989 2.641363 4.188025 1.815040 17 S 3.390051 3.971409 4.116933 3.803852 4.157417 18 O 3.873265 3.121504 4.371166 4.632932 3.031362 19 O 4.099080 5.201652 4.837894 4.198610 5.370431 16 17 18 19 16 H 0.000000 17 S 4.908015 0.000000 18 O 4.182414 1.659964 0.000000 19 O 6.076980 1.397067 2.951067 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210140 1.942876 0.838396 2 6 0 -0.844743 1.333837 -0.388906 3 6 0 0.501309 -0.335234 1.149669 4 6 0 0.481525 1.075067 1.610428 5 1 0 -0.040138 3.013180 0.874174 6 1 0 1.229497 1.414107 2.318913 7 1 0 0.955756 -0.996094 1.913047 8 1 0 -1.451357 2.057810 -0.962613 9 6 0 -0.824834 -0.885204 0.702278 10 6 0 -1.610244 0.011491 -0.092119 11 6 0 -1.089565 -2.182608 0.688283 12 6 0 -2.583853 -0.244416 -0.966685 13 1 0 -1.889063 -2.635019 0.132681 14 1 0 -0.563433 -2.903282 1.304413 15 1 0 -2.531627 0.187030 -1.957190 16 1 0 -3.509200 -0.740937 -0.741626 17 16 0 1.368034 -0.218268 -0.574262 18 8 0 0.309752 0.906158 -1.183513 19 8 0 2.564533 -0.931079 -0.684196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4579959 1.0531283 0.9137810 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4231524456 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= 0.999418 -0.004489 0.008288 0.032799 Ang= -3.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.391854202355E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 1.0011 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 0.005020592 0.007258150 -0.010949280 2 6 -0.009855068 0.004949893 0.001813155 3 6 -0.019015105 0.003963055 0.020641784 4 6 0.011216420 -0.004033572 -0.016656725 5 1 0.001661110 -0.003824820 0.011407155 6 1 -0.002742572 0.003418136 0.010594078 7 1 0.003552356 0.001274166 -0.008337009 8 1 0.002297894 0.002758208 -0.005847594 9 6 -0.015626209 0.006699823 -0.005575815 10 6 0.000774019 -0.035715536 -0.037847564 11 6 0.001270757 0.028506096 0.017086832 12 6 0.004409613 -0.010065158 0.017859065 13 1 0.001811681 -0.001686990 0.005352134 14 1 0.002977494 0.000805014 -0.005006043 15 1 -0.000747077 -0.012774807 0.006117280 16 1 0.008508677 0.014168568 -0.002724661 17 16 0.018827844 -0.026699806 0.004079039 18 8 -0.003798502 0.006119488 0.001924374 19 8 -0.010543922 0.014880095 -0.003930206 ------------------------------------------------------------------- Cartesian Forces: Max 0.037847564 RMS 0.012260859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033195428 RMS 0.006827304 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.92D-02 DEPred=-7.26D-02 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.37D+00 DXNew= 1.4270D+00 4.0996D+00 Trust test= 9.53D-01 RLast= 1.37D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00640 0.01145 0.01416 0.01576 0.01620 Eigenvalues --- 0.01844 0.02111 0.02893 0.02914 0.03018 Eigenvalues --- 0.03069 0.03855 0.04754 0.05207 0.06813 Eigenvalues --- 0.07484 0.08016 0.11327 0.12612 0.13261 Eigenvalues --- 0.14192 0.15250 0.15696 0.15934 0.16003 Eigenvalues --- 0.16179 0.17562 0.19914 0.20394 0.21570 Eigenvalues --- 0.23082 0.25465 0.27147 0.27852 0.28059 Eigenvalues --- 0.30616 0.31308 0.31417 0.31560 0.31610 Eigenvalues --- 0.32808 0.37205 0.37231 0.37257 0.37650 Eigenvalues --- 0.39255 0.51861 0.57345 0.63962 0.69501 Eigenvalues --- 0.78385 RFO step: Lambda=-3.16489206D-02 EMin= 6.39595139D-03 Quartic linear search produced a step of 0.47748. Iteration 1 RMS(Cart)= 0.09035931 RMS(Int)= 0.03211240 Iteration 2 RMS(Cart)= 0.03589290 RMS(Int)= 0.00508778 Iteration 3 RMS(Cart)= 0.00262322 RMS(Int)= 0.00445551 Iteration 4 RMS(Cart)= 0.00001488 RMS(Int)= 0.00445549 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00445549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85337 -0.00693 0.03075 -0.04597 -0.01331 2.84006 R2 2.55465 -0.00097 -0.01314 -0.00596 -0.01635 2.53830 R3 2.04905 -0.00183 -0.00865 -0.00377 -0.01242 2.03663 R4 2.08835 -0.00201 0.00686 -0.00913 -0.00228 2.08607 R5 2.94135 -0.00597 0.01565 -0.03268 -0.01922 2.92212 R6 2.76906 0.00082 -0.01824 -0.00494 -0.02384 2.74521 R7 2.80396 -0.00541 0.00743 -0.03766 -0.02974 2.77422 R8 2.09240 -0.00179 -0.01530 -0.00623 -0.02152 2.07088 R9 2.84169 -0.00262 -0.01992 -0.01160 -0.02996 2.81172 R10 3.65301 0.00198 0.05806 -0.01321 0.04422 3.69723 R11 2.04960 0.00019 -0.00729 0.00100 -0.00629 2.04331 R12 2.70699 0.03320 -0.05348 0.13244 0.07806 2.78505 R13 2.50240 0.03069 -0.04038 0.05924 0.01886 2.52126 R14 2.51998 0.02010 -0.06220 0.05217 -0.01003 2.50995 R15 2.02877 0.00413 -0.00205 0.00980 0.00775 2.03652 R16 2.04911 -0.00052 0.00285 -0.00483 -0.00198 2.04713 R17 2.04403 0.00333 -0.00499 0.00861 0.00361 2.04764 R18 2.02955 0.00193 -0.00600 0.00562 -0.00038 2.02916 R19 3.13688 -0.00345 0.01260 -0.01537 -0.00437 3.13251 R20 2.64007 0.01439 -0.01316 0.02351 0.01035 2.65043 A1 2.00457 0.00285 -0.01117 0.01367 0.00346 2.00803 A2 2.08387 -0.00309 0.02697 -0.01507 -0.00020 2.08367 A3 2.13481 0.00120 0.03285 0.01561 0.03720 2.17201 A4 1.96972 0.00183 0.01256 0.00997 0.02120 1.99091 A5 1.97620 0.00035 0.00323 -0.02026 -0.01509 1.96111 A6 1.80016 -0.00188 -0.00139 0.01186 0.00949 1.80966 A7 1.96664 -0.00216 0.00967 -0.00060 0.00751 1.97416 A8 1.92002 -0.00076 -0.01574 -0.01664 -0.03253 1.88749 A9 1.81618 0.00266 -0.01208 0.01692 0.00652 1.82270 A10 1.93764 0.00300 0.01475 0.02029 0.03327 1.97091 A11 2.01335 0.00036 0.01451 -0.01591 -0.00018 2.01317 A12 1.79815 -0.00362 -0.01268 -0.00238 -0.01382 1.78432 A13 1.92707 -0.00078 0.01638 0.01473 0.02668 1.95375 A14 2.05661 0.00008 -0.00711 -0.03152 -0.03817 2.01844 A15 1.72360 0.00051 -0.02983 0.00911 -0.02076 1.70284 A16 2.02598 0.00320 0.01431 0.01460 0.02389 2.04987 A17 2.12377 0.00092 0.02171 0.01825 0.02508 2.14885 A18 2.08376 -0.00286 0.02288 -0.01525 -0.00788 2.07587 A19 2.00378 -0.00485 0.02032 -0.02464 -0.00340 2.00037 A20 2.13859 -0.00270 0.05430 -0.02992 0.01455 2.15314 A21 2.09189 0.00866 -0.02707 0.05863 0.01919 2.11108 A22 1.94754 -0.00296 0.00414 -0.00729 -0.00603 1.94152 A23 1.97910 0.00894 0.04389 0.03784 0.07485 2.05395 A24 2.27036 -0.00432 -0.00038 -0.01070 -0.02116 2.24919 A25 2.17393 -0.00137 -0.03081 -0.00012 -0.03133 2.14259 A26 2.15096 0.00142 0.03304 -0.00532 0.02732 2.17828 A27 1.95554 0.00004 -0.00048 0.00712 0.00624 1.96178 A28 2.08148 0.00538 -0.01049 0.03571 0.02452 2.10599 A29 2.18995 -0.00139 0.02068 -0.01626 0.00372 2.19367 A30 2.00193 -0.00364 -0.00775 -0.01329 -0.02175 1.98019 A31 1.65334 0.00300 -0.01263 0.01843 0.00498 1.65833 A32 2.00788 -0.01463 -0.05717 -0.04789 -0.10101 1.90687 A33 2.61146 0.01084 0.06614 0.02176 0.08075 2.69221 A34 2.09552 0.00044 0.01002 -0.00493 0.00417 2.09970 D1 3.08121 0.00284 0.01209 0.03278 0.04458 3.12579 D2 0.82077 0.00392 -0.01470 0.04286 0.02842 0.84919 D3 -1.13083 0.00171 -0.00118 0.02509 0.02204 -1.10879 D4 -0.41673 0.00588 0.12301 0.07688 0.19952 -0.21720 D5 -2.67717 0.00695 0.09623 0.08695 0.18337 -2.49380 D6 1.65442 0.00474 0.10974 0.06918 0.17699 1.83140 D7 -0.01135 -0.00136 -0.01758 -0.01824 -0.03556 -0.04691 D8 2.79456 0.00221 0.11716 0.03623 0.15794 2.95250 D9 -2.78506 -0.00353 -0.12943 -0.05682 -0.19047 -2.97553 D10 0.02085 0.00003 0.00530 -0.00235 0.00303 0.02388 D11 -0.83456 -0.00018 0.00775 -0.01687 -0.00845 -0.84301 D12 2.69514 -0.00251 -0.06904 -0.05576 -0.12829 2.56685 D13 -3.09656 -0.00113 -0.02055 -0.01221 -0.03156 -3.12812 D14 0.43313 -0.00346 -0.09734 -0.05110 -0.15140 0.28173 D15 1.10722 -0.00074 0.00078 -0.00236 -0.00036 1.10687 D16 -1.64627 -0.00308 -0.07601 -0.04124 -0.12020 -1.76646 D17 1.06688 -0.00170 0.01493 -0.01663 -0.00055 1.06634 D18 -3.11088 -0.00098 0.02115 -0.00640 0.01351 -3.09737 D19 -0.99998 -0.00238 0.01690 -0.00587 0.00959 -0.99039 D20 -2.99298 -0.00254 0.00055 -0.04012 -0.03789 -3.03087 D21 0.47617 -0.00676 -0.13057 -0.09991 -0.22941 0.24676 D22 -0.78421 -0.00070 0.04491 -0.01520 0.03075 -0.75346 D23 2.68494 -0.00491 -0.08621 -0.07499 -0.16077 2.52417 D24 1.07301 -0.00200 0.00874 -0.01193 -0.00115 1.07186 D25 -1.74103 -0.00622 -0.12238 -0.07172 -0.19267 -1.93370 D26 0.73272 -0.00186 -0.04057 0.01288 -0.02740 0.70532 D27 -2.74099 0.00341 0.05833 0.03772 0.10001 -2.64098 D28 2.94685 0.00189 0.00263 0.04060 0.04411 2.99095 D29 -0.52686 0.00717 0.10153 0.06544 0.17152 -0.35534 D30 -1.16946 0.00192 -0.01464 0.01575 -0.00014 -1.16960 D31 1.64002 0.00719 0.08427 0.04060 0.12727 1.76729 D32 -0.95989 0.00385 0.00639 0.02655 0.02908 -0.93082 D33 2.07366 0.00123 -0.01431 -0.00956 -0.01527 2.05839 D34 -3.09931 0.00274 0.00175 0.02160 0.01981 -3.07950 D35 -0.06576 0.00012 -0.01896 -0.01451 -0.02453 -0.09029 D36 1.11198 0.00332 0.00639 0.01198 0.01807 1.13004 D37 -2.13766 0.00070 -0.01431 -0.02413 -0.02628 -2.16394 D38 0.06869 0.00060 0.01580 -0.00247 0.01413 0.08282 D39 2.73910 0.00733 0.12775 0.05891 0.17908 2.91818 D40 -2.75039 -0.00228 -0.10878 -0.00891 -0.10910 -2.85949 D41 -0.07999 0.00446 0.00317 0.05247 0.05586 -0.02413 D42 -2.82486 -0.00494 -0.13450 -0.03274 -0.16709 -2.99196 D43 0.40295 -0.00645 -0.15620 -0.05932 -0.21540 0.18755 D44 -0.03151 -0.00201 -0.01299 -0.02294 -0.03606 -0.06757 D45 -3.08688 -0.00352 -0.03470 -0.04953 -0.08437 3.11194 D46 0.41941 -0.00931 -0.13493 -0.09791 -0.23221 0.18720 D47 -2.56366 -0.01183 -0.15136 -0.14642 -0.29720 -2.86086 D48 -2.24428 -0.01355 -0.23631 -0.15034 -0.38723 -2.63151 D49 1.05583 -0.01606 -0.25274 -0.19885 -0.45221 0.60362 D50 -0.06830 -0.00107 -0.01209 -0.00550 -0.01813 -0.08643 D51 -3.01547 0.00868 0.03843 0.07177 0.12362 -2.89185 Item Value Threshold Converged? Maximum Force 0.033195 0.000450 NO RMS Force 0.006827 0.000300 NO Maximum Displacement 0.485629 0.001800 NO RMS Displacement 0.109369 0.001200 NO Predicted change in Energy=-3.141623D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.020948 0.248732 -0.282025 2 6 0 -0.523285 0.130981 -0.324847 3 6 0 -1.508408 2.594070 -0.163639 4 6 0 -2.491421 1.505849 -0.231799 5 1 0 -2.625676 -0.621026 -0.480383 6 1 0 -3.535598 1.751748 -0.367366 7 1 0 -1.969383 3.576989 -0.014357 8 1 0 -0.153950 -0.908999 -0.349932 9 6 0 -0.370038 2.366732 0.767100 10 6 0 0.165907 0.993882 0.757523 11 6 0 0.282786 3.354028 1.382841 12 6 0 1.296750 0.536888 1.283351 13 1 0 1.186597 3.192555 1.947147 14 1 0 -0.039544 4.387987 1.406541 15 1 0 1.805843 -0.313471 0.845370 16 1 0 1.751549 0.886232 2.191168 17 16 0 -0.521695 2.366919 -1.837751 18 8 0 -0.164090 0.769032 -1.579526 19 8 0 -0.683989 3.513192 -2.629492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502894 0.000000 3 C 2.403606 2.657680 0.000000 4 C 1.343209 2.402598 1.468055 0.000000 5 H 1.077739 2.238248 3.418400 2.145557 0.000000 6 H 2.135534 3.420924 2.204657 1.081273 2.543774 7 H 3.339401 3.750010 1.095861 2.146958 4.274486 8 H 2.197870 1.103901 3.760420 3.362918 2.491862 9 C 2.883069 2.492872 1.487899 2.497836 3.945987 10 C 2.533425 1.546320 2.492483 2.881364 3.454457 11 C 4.209730 3.735502 2.485460 3.703924 5.266099 12 C 3.679749 2.462435 3.767584 4.193424 4.453868 13 H 4.891180 4.178384 3.475148 4.595716 5.913521 14 H 4.889851 4.621018 2.800207 4.123418 5.944642 15 H 4.028824 2.644198 4.522848 4.789227 4.635793 16 H 4.555746 3.474997 4.369113 4.925189 5.345008 17 S 3.025683 2.699685 1.956490 2.683346 3.898333 18 O 2.324250 1.452704 2.672582 2.788500 3.033114 19 O 4.237305 4.095921 2.757696 3.611810 5.047829 6 7 8 9 10 6 H 0.000000 7 H 2.430875 0.000000 8 H 4.302955 4.851031 0.000000 9 C 3.418477 2.152510 3.467689 0.000000 10 C 3.942192 3.439143 2.224797 1.473787 0.000000 11 C 4.495618 2.659725 4.622406 1.334192 2.444376 12 C 5.249032 4.646922 2.619682 2.528444 1.328211 13 H 5.452708 3.735706 4.888393 2.120757 2.700218 14 H 4.724288 2.530009 5.581787 2.145596 3.461703 15 H 5.853790 5.488820 2.371538 3.453125 2.099114 16 H 5.937099 5.094099 3.648420 2.953131 2.140371 17 S 3.409411 2.623897 3.616695 2.609262 3.015539 18 O 3.715122 3.686931 2.080335 2.846351 2.370918 19 O 4.043708 2.914660 5.003310 3.598579 4.305940 11 12 13 14 15 11 C 0.000000 12 C 2.995714 0.000000 13 H 1.077678 2.739585 0.000000 14 H 1.083296 4.078213 1.795755 0.000000 15 H 4.007384 1.083565 3.726875 5.081739 0.000000 16 H 2.983400 1.073785 2.387015 4.010728 1.803720 17 S 3.463205 4.049325 4.233839 3.852611 4.449839 18 O 3.956958 3.222423 4.487231 4.693500 3.306444 19 O 4.130231 5.300194 4.954546 4.179729 5.737358 16 17 18 19 16 H 0.000000 17 S 4.857187 0.000000 18 O 4.231021 1.657650 0.000000 19 O 6.005958 1.402546 2.983813 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226425 1.848559 0.972689 2 6 0 -0.823768 1.368400 -0.320106 3 6 0 0.509734 -0.435725 1.104734 4 6 0 0.467623 0.924008 1.656583 5 1 0 -0.213592 2.904197 1.189451 6 1 0 1.090136 1.162678 2.507856 7 1 0 0.999328 -1.152789 1.773336 8 1 0 -1.403579 2.136489 -0.860898 9 6 0 -0.785521 -0.953333 0.586816 10 6 0 -1.588740 0.034702 -0.155257 11 6 0 -1.103581 -2.248937 0.569025 12 6 0 -2.653867 -0.164732 -0.923289 13 1 0 -1.982052 -2.627009 0.072295 14 1 0 -0.543507 -3.030055 1.068726 15 1 0 -2.869890 0.499312 -1.751838 16 1 0 -3.412253 -0.907589 -0.761950 17 16 0 1.384281 -0.155153 -0.622780 18 8 0 0.334241 1.024281 -1.126920 19 8 0 2.592533 -0.866835 -0.650539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4675488 1.0424148 0.9003916 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 350.9557677120 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= 0.999283 -0.037762 0.000657 -0.002510 Ang= -4.34 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) = 0.658076748687E-02 A.U. after 16 cycles NFock= 15 Conv=0.63D-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 0.003170579 -0.003580136 -0.003471361 2 6 -0.003715871 0.002410097 0.005426087 3 6 -0.003430929 0.003094256 0.002531169 4 6 -0.004130390 -0.001167016 -0.003845452 5 1 0.000012821 -0.002867623 0.005020846 6 1 -0.003037563 0.001852743 0.004056437 7 1 0.000304240 0.004943446 -0.005846920 8 1 0.001193893 0.000858841 -0.003398154 9 6 0.004837574 -0.002798976 0.007087056 10 6 -0.006520925 -0.007290159 -0.025956352 11 6 -0.001420677 0.009605903 0.007310693 12 6 0.002158147 -0.008066347 0.010843726 13 1 0.000938211 0.000278844 0.002644281 14 1 0.000445415 -0.001823752 -0.002274642 15 1 -0.001104927 -0.005330153 0.005901300 16 1 0.005334402 0.007762007 -0.002640192 17 16 0.015842014 -0.021142366 0.005947980 18 8 -0.000896656 0.011710693 -0.004516433 19 8 -0.009979358 0.011549697 -0.004820070 ------------------------------------------------------------------- Cartesian Forces: Max 0.025956352 RMS 0.006996883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013315032 RMS 0.003749379 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.26D-02 DEPred=-3.14D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 2.4000D+00 3.1389D+00 Trust test= 1.04D+00 RLast= 1.05D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00638 0.01035 0.01368 0.01425 0.01500 Eigenvalues --- 0.01769 0.01980 0.02891 0.02918 0.02987 Eigenvalues --- 0.03022 0.03918 0.04679 0.04904 0.07056 Eigenvalues --- 0.07687 0.08107 0.11266 0.12402 0.13414 Eigenvalues --- 0.15384 0.15739 0.15783 0.15938 0.16003 Eigenvalues --- 0.16275 0.17665 0.19296 0.20581 0.22200 Eigenvalues --- 0.23992 0.25628 0.27306 0.27859 0.28370 Eigenvalues --- 0.30642 0.31254 0.31519 0.31567 0.31788 Eigenvalues --- 0.33543 0.37201 0.37235 0.37252 0.37602 Eigenvalues --- 0.39325 0.52049 0.57335 0.63547 0.67149 Eigenvalues --- 0.76199 RFO step: Lambda=-1.01360839D-02 EMin= 6.37559373D-03 Quartic linear search produced a step of 0.92305. Iteration 1 RMS(Cart)= 0.11597208 RMS(Int)= 0.04568410 Iteration 2 RMS(Cart)= 0.04533786 RMS(Int)= 0.00957319 Iteration 3 RMS(Cart)= 0.00791916 RMS(Int)= 0.00559617 Iteration 4 RMS(Cart)= 0.00028451 RMS(Int)= 0.00559323 Iteration 5 RMS(Cart)= 0.00000079 RMS(Int)= 0.00559323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84006 -0.00081 -0.01229 0.01833 0.01072 2.85077 R2 2.53830 0.00478 -0.01509 0.01849 0.00599 2.54429 R3 2.03663 0.00138 -0.01146 0.01282 0.00135 2.03798 R4 2.08607 -0.00033 -0.00210 0.00374 0.00164 2.08771 R5 2.92212 -0.00411 -0.01775 -0.01561 -0.03506 2.88706 R6 2.74521 0.00727 -0.02201 0.03739 0.01352 2.75873 R7 2.77422 0.00567 -0.02745 0.05846 0.02877 2.80300 R8 2.07088 0.00351 -0.01987 0.02161 0.00174 2.07262 R9 2.81172 0.00634 -0.02766 0.03988 0.01335 2.82507 R10 3.69723 0.00032 0.04082 -0.02387 0.01727 3.71450 R11 2.04331 0.00285 -0.00581 0.01608 0.01027 2.05358 R12 2.78505 0.00618 0.07205 -0.04905 0.02271 2.80777 R13 2.52126 0.00949 0.01741 -0.01753 -0.00012 2.52114 R14 2.50995 0.01296 -0.00926 0.00693 -0.00233 2.50762 R15 2.03652 0.00213 0.00715 0.00094 0.00809 2.04461 R16 2.04713 -0.00192 -0.00183 -0.00959 -0.01142 2.03571 R17 2.04764 0.00128 0.00334 -0.00240 0.00093 2.04857 R18 2.02916 0.00255 -0.00036 0.00718 0.00683 2.03599 R19 3.13251 -0.00648 -0.00404 -0.02589 -0.03224 3.10026 R20 2.65043 0.01332 0.00956 0.02222 0.03178 2.68221 A1 2.00803 -0.00002 0.00320 -0.01146 -0.00565 2.00238 A2 2.08367 -0.00095 -0.00019 0.00193 -0.00923 2.07444 A3 2.17201 0.00109 0.03434 0.00838 0.03234 2.20435 A4 1.99091 -0.00073 0.01957 -0.00588 0.01223 2.00315 A5 1.96111 0.00049 -0.01393 -0.01908 -0.03291 1.92820 A6 1.80966 0.00093 0.00876 0.02734 0.03539 1.84504 A7 1.97416 -0.00064 0.00693 0.00178 0.00791 1.98207 A8 1.88749 -0.00002 -0.03003 -0.00985 -0.04004 1.84745 A9 1.82270 0.00021 0.00602 0.01012 0.02037 1.84307 A10 1.97091 0.00054 0.03071 -0.00303 0.02832 1.99924 A11 2.01317 -0.00126 -0.00016 -0.03107 -0.02898 1.98419 A12 1.78432 0.00032 -0.01276 0.03025 0.01785 1.80217 A13 1.95375 0.00110 0.02463 0.02027 0.04110 1.99485 A14 2.01844 -0.00145 -0.03524 -0.04298 -0.07833 1.94011 A15 1.70284 0.00051 -0.01916 0.02710 0.00712 1.70996 A16 2.04987 -0.00127 0.02205 -0.01775 -0.00208 2.04779 A17 2.14885 0.00178 0.02315 0.01008 0.02417 2.17302 A18 2.07587 -0.00042 -0.00728 0.00283 -0.01350 2.06237 A19 2.00037 -0.00331 -0.00314 -0.01430 -0.01433 1.98604 A20 2.15314 -0.00278 0.01343 -0.00293 0.00005 2.15319 A21 2.11108 0.00632 0.01771 0.02353 0.03148 2.14255 A22 1.94152 0.00199 -0.00556 0.02072 0.01015 1.95167 A23 2.05395 0.00572 0.06909 0.03260 0.09020 2.14416 A24 2.24919 -0.00710 -0.01954 -0.03031 -0.06433 2.18486 A25 2.14259 0.00209 -0.02892 0.02233 -0.00687 2.13572 A26 2.17828 -0.00239 0.02522 -0.03156 -0.00663 2.17165 A27 1.96178 0.00031 0.00576 0.00835 0.01382 1.97560 A28 2.10599 0.00468 0.02263 0.02590 0.04735 2.15335 A29 2.19367 -0.00311 0.00344 -0.02847 -0.02621 2.16746 A30 1.98019 -0.00146 -0.02007 0.00324 -0.01802 1.96217 A31 1.65833 0.00230 0.00460 0.00286 0.00894 1.66726 A32 1.90687 -0.00820 -0.09323 -0.01696 -0.10334 1.80353 A33 2.69221 0.00524 0.07454 0.00153 0.05907 2.75128 A34 2.09970 0.00000 0.00385 -0.00232 -0.00181 2.09788 D1 3.12579 0.00172 0.04115 0.00960 0.04889 -3.10851 D2 0.84919 0.00286 0.02623 0.03036 0.05717 0.90636 D3 -1.10879 0.00190 0.02034 0.01194 0.02927 -1.07952 D4 -0.21720 0.00250 0.18417 0.00472 0.18618 -0.03103 D5 -2.49380 0.00364 0.16926 0.02548 0.19446 -2.29934 D6 1.83140 0.00268 0.16337 0.00705 0.16656 1.99796 D7 -0.04691 -0.00015 -0.03283 0.01244 -0.02017 -0.06708 D8 2.95250 0.00046 0.14578 -0.02723 0.12440 3.07690 D9 -2.97553 -0.00070 -0.17581 0.01863 -0.16346 -3.13899 D10 0.02388 -0.00009 0.00280 -0.02104 -0.01889 0.00499 D11 -0.84301 -0.00285 -0.00780 -0.04514 -0.05189 -0.89490 D12 2.56685 -0.00363 -0.11842 -0.11759 -0.24777 2.31908 D13 -3.12812 -0.00167 -0.02913 -0.02083 -0.04626 3.10881 D14 0.28173 -0.00245 -0.13975 -0.09327 -0.24213 0.03960 D15 1.10687 -0.00144 -0.00033 -0.01611 -0.01463 1.09224 D16 -1.76646 -0.00222 -0.11095 -0.08856 -0.21051 -1.97697 D17 1.06634 0.00034 -0.00051 -0.00401 -0.00531 1.06102 D18 -3.09737 -0.00002 0.01247 -0.00105 0.00740 -3.08998 D19 -0.99039 -0.00067 0.00885 0.00156 0.00727 -0.98313 D20 -3.03087 -0.00241 -0.03498 -0.04585 -0.08057 -3.11144 D21 0.24676 -0.00319 -0.21176 -0.00861 -0.21883 0.02793 D22 -0.75346 -0.00148 0.02838 -0.04898 -0.01972 -0.77318 D23 2.52417 -0.00226 -0.14840 -0.01174 -0.15798 2.36619 D24 1.07186 -0.00115 -0.00106 -0.01183 -0.01228 1.05958 D25 -1.93370 -0.00193 -0.17784 0.02541 -0.15054 -2.08424 D26 0.70532 0.00157 -0.02529 0.04844 0.02446 0.72978 D27 -2.64098 0.00357 0.09231 0.08541 0.17369 -2.46729 D28 2.99095 0.00224 0.04071 0.03447 0.07915 3.07010 D29 -0.35534 0.00423 0.15832 0.07145 0.22837 -0.12697 D30 -1.16960 0.00130 -0.00013 0.00821 0.00886 -1.16074 D31 1.76729 0.00329 0.11747 0.04519 0.15809 1.92538 D32 -0.93082 0.00080 0.02684 -0.00355 0.01858 -0.91224 D33 2.05839 -0.00003 -0.01409 -0.03905 -0.04018 2.01821 D34 -3.07950 0.00073 0.01829 0.00320 0.01545 -3.06406 D35 -0.09029 -0.00010 -0.02264 -0.03229 -0.04332 -0.13361 D36 1.13004 -0.00028 0.01668 -0.01977 -0.00500 1.12504 D37 -2.16394 -0.00112 -0.02426 -0.05527 -0.06376 -2.22770 D38 0.08282 -0.00024 0.01304 -0.00421 0.01034 0.09316 D39 2.91818 0.00342 0.16530 0.09225 0.24217 -3.12283 D40 -2.85949 -0.00104 -0.10070 -0.03694 -0.13385 -2.99334 D41 -0.02413 0.00262 0.05156 0.05952 0.09797 0.07385 D42 -2.99196 -0.00187 -0.15423 -0.01288 -0.16768 3.12355 D43 0.18755 -0.00199 -0.19883 0.01768 -0.18172 0.00583 D44 -0.06757 -0.00092 -0.03328 0.02187 -0.01084 -0.07841 D45 3.11194 -0.00104 -0.07787 0.05243 -0.02488 3.08706 D46 0.18720 -0.00485 -0.21435 -0.01614 -0.23121 -0.04402 D47 -2.86086 -0.00624 -0.27433 -0.02591 -0.30100 3.12133 D48 -2.63151 -0.00797 -0.35743 -0.11519 -0.47187 -3.10337 D49 0.60362 -0.00937 -0.41741 -0.12497 -0.54165 0.06197 D50 -0.08643 0.00020 -0.01674 0.01335 -0.00349 -0.08993 D51 -2.89185 0.00690 0.11411 0.09729 0.22601 -2.66584 Item Value Threshold Converged? Maximum Force 0.013315 0.000450 NO RMS Force 0.003749 0.000300 NO Maximum Displacement 0.763501 0.001800 NO RMS Displacement 0.141752 0.001200 NO Predicted change in Energy=-1.640590D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.977482 0.249477 -0.291991 2 6 0 -0.480521 0.149202 -0.449533 3 6 0 -1.462614 2.610815 -0.217182 4 6 0 -2.453378 1.506962 -0.221351 5 1 0 -2.564175 -0.655307 -0.306928 6 1 0 -3.507797 1.763886 -0.165472 7 1 0 -1.898007 3.613556 -0.128427 8 1 0 -0.092631 -0.881219 -0.540565 9 6 0 -0.294200 2.365695 0.682617 10 6 0 0.226391 0.975322 0.623720 11 6 0 0.275131 3.319001 1.422192 12 6 0 1.240331 0.507522 1.340629 13 1 0 1.110313 3.120032 2.080615 14 1 0 -0.050028 4.345690 1.447728 15 1 0 1.618536 -0.504318 1.249398 16 1 0 1.765644 1.076661 2.089571 17 16 0 -0.534402 2.389873 -1.935699 18 8 0 -0.171524 0.804981 -1.716679 19 8 0 -0.868178 3.574487 -2.642717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508565 0.000000 3 C 2.417975 2.660457 0.000000 4 C 1.346378 2.405773 1.483281 0.000000 5 H 1.078455 2.238121 3.448050 2.166796 0.000000 6 H 2.156689 3.442716 2.214213 1.086707 2.600562 7 H 3.368990 3.756876 1.096783 2.180552 4.324214 8 H 2.211996 1.104769 3.765068 3.373193 2.492820 9 C 2.874314 2.495861 1.494963 2.493317 3.906205 10 C 2.494481 1.527766 2.496936 2.859710 3.363379 11 C 4.175484 3.757924 2.491753 3.664625 5.181375 12 C 3.617507 2.508865 3.762516 4.133055 4.305913 13 H 4.837750 4.214052 3.486994 4.538825 5.784065 14 H 4.849811 4.625520 2.788748 4.076799 5.865980 15 H 3.984398 2.778398 4.620432 4.773764 4.465425 16 H 4.512988 3.514610 4.253984 4.829664 5.243115 17 S 3.060319 2.689275 1.965628 2.720477 4.005745 18 O 2.366391 1.459857 2.678888 2.817027 3.137614 19 O 4.220446 4.085696 2.676796 3.556759 5.120886 6 7 8 9 10 6 H 0.000000 7 H 2.452361 0.000000 8 H 4.335970 4.861300 0.000000 9 C 3.377667 2.187955 3.475522 0.000000 10 C 3.897283 3.469736 2.214516 1.485806 0.000000 11 C 4.387437 2.685835 4.650755 1.334130 2.476443 12 C 5.137266 4.653464 2.691521 2.498113 1.326977 13 H 5.311401 3.764761 4.932309 2.120396 2.739278 14 H 4.606983 2.536792 5.592469 2.136679 3.480629 15 H 5.781513 5.587607 2.504818 3.495250 2.125764 16 H 5.776389 4.977719 3.768832 2.807861 2.127977 17 S 3.516624 2.573529 3.583519 2.629423 3.021653 18 O 3.802165 3.659423 2.057362 2.864873 2.380088 19 O 4.047544 2.717302 4.987368 3.584478 4.315478 11 12 13 14 15 11 C 0.000000 12 C 2.973664 0.000000 13 H 1.081961 2.718398 0.000000 14 H 1.077251 4.050682 1.802547 0.000000 15 H 4.056152 1.084059 3.753015 5.132837 0.000000 16 H 2.774006 1.077398 2.145903 3.794097 1.796393 17 S 3.576878 4.174595 4.401023 3.937946 4.812102 18 O 4.046271 3.380672 4.628391 4.750247 3.703537 19 O 4.230356 5.451525 5.141092 4.242154 6.161895 16 17 18 19 16 H 0.000000 17 S 4.818458 0.000000 18 O 4.279482 1.640589 0.000000 19 O 5.964118 1.419363 3.002172 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279699 1.745951 1.091093 2 6 0 -0.766006 1.394616 -0.293045 3 6 0 0.489864 -0.545341 1.025056 4 6 0 0.391198 0.761888 1.718988 5 1 0 -0.437178 2.747205 1.459542 6 1 0 0.859698 0.861458 2.694450 7 1 0 1.019734 -1.322107 1.589685 8 1 0 -1.287933 2.212290 -0.821737 9 6 0 -0.796470 -0.999053 0.413170 10 6 0 -1.551797 0.084683 -0.266990 11 6 0 -1.202291 -2.269960 0.415849 12 6 0 -2.726871 -0.061869 -0.865816 13 1 0 -2.144531 -2.578047 -0.017632 14 1 0 -0.652504 -3.083900 0.858235 15 1 0 -3.236858 0.742533 -1.383537 16 1 0 -3.290625 -0.979941 -0.876368 17 16 0 1.441252 -0.102671 -0.637051 18 8 0 0.434824 1.116587 -1.075279 19 8 0 2.660501 -0.819368 -0.517177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5003255 1.0160402 0.8760351 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 350.0682184142 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= 0.999229 -0.036590 0.013776 0.003487 Ang= -4.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.926690769057E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9997 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 0.004267673 0.001473725 -0.000948562 2 6 -0.004641504 -0.002714503 0.000847086 3 6 0.001832980 -0.006519174 -0.007354227 4 6 0.000907411 0.002116896 0.004118761 5 1 -0.000543985 0.000427404 0.000213472 6 1 0.000969838 -0.000339384 -0.000473932 7 1 -0.000167941 0.001383386 -0.001508201 8 1 -0.000060020 0.000175817 -0.001710241 9 6 -0.000764830 -0.002357043 0.000884855 10 6 -0.006613313 0.003178729 -0.008546107 11 6 0.001052792 0.002929461 0.004283887 12 6 0.004297114 -0.008438161 0.004602286 13 1 0.000867820 0.001807926 -0.000505046 14 1 -0.001125042 0.000631315 0.000229310 15 1 -0.000217564 0.000811573 -0.000176321 16 1 0.000985418 0.001687020 0.001198754 17 16 0.009799527 -0.004630775 0.004498128 18 8 -0.003475165 0.007620624 0.002657215 19 8 -0.007371207 0.000755164 -0.002311115 ------------------------------------------------------------------- Cartesian Forces: Max 0.009799527 RMS 0.003607859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009002800 RMS 0.001944849 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.58D-02 DEPred=-1.64D-02 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.21D+00 DXNew= 4.0363D+00 3.6212D+00 Trust test= 9.66D-01 RLast= 1.21D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00639 0.01006 0.01275 0.01383 0.01499 Eigenvalues --- 0.01794 0.02002 0.02886 0.02918 0.02973 Eigenvalues --- 0.02999 0.04162 0.04673 0.04796 0.07597 Eigenvalues --- 0.07784 0.08084 0.10947 0.11799 0.13250 Eigenvalues --- 0.15621 0.15860 0.15987 0.16000 0.16009 Eigenvalues --- 0.16234 0.16878 0.19022 0.20569 0.23256 Eigenvalues --- 0.24497 0.25536 0.27375 0.28020 0.28339 Eigenvalues --- 0.30650 0.31230 0.31517 0.31571 0.31763 Eigenvalues --- 0.33623 0.37196 0.37233 0.37266 0.37594 Eigenvalues --- 0.39589 0.52076 0.57103 0.63017 0.66686 Eigenvalues --- 0.75861 RFO step: Lambda=-2.78236039D-03 EMin= 6.38600311D-03 Quartic linear search produced a step of 0.11903. Iteration 1 RMS(Cart)= 0.04384154 RMS(Int)= 0.00129041 Iteration 2 RMS(Cart)= 0.00150048 RMS(Int)= 0.00061493 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00061492 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85077 -0.00422 0.00128 -0.01100 -0.00930 2.84147 R2 2.54429 -0.00216 0.00071 -0.00545 -0.00470 2.53959 R3 2.03798 -0.00007 0.00016 0.00085 0.00101 2.03899 R4 2.08771 -0.00004 0.00020 0.00121 0.00140 2.08911 R5 2.88706 -0.00128 -0.00417 -0.00162 -0.00575 2.88131 R6 2.75873 -0.00050 0.00161 -0.00206 -0.00093 2.75780 R7 2.80300 -0.00383 0.00342 -0.01441 -0.01136 2.79164 R8 2.07262 0.00121 0.00021 0.00311 0.00332 2.07594 R9 2.82507 0.00137 0.00159 0.00240 0.00396 2.82903 R10 3.71450 -0.00341 0.00206 -0.02141 -0.01898 3.69552 R11 2.05358 -0.00105 0.00122 -0.00312 -0.00190 2.05168 R12 2.80777 0.00243 0.00270 0.00705 0.00988 2.81765 R13 2.52114 0.00640 -0.00001 0.00731 0.00729 2.52843 R14 2.50762 0.00900 -0.00028 0.01214 0.01186 2.51949 R15 2.04461 0.00003 0.00096 -0.00114 -0.00018 2.04443 R16 2.03571 0.00095 -0.00136 0.00226 0.00090 2.03661 R17 2.04857 -0.00082 0.00011 -0.00398 -0.00387 2.04470 R18 2.03599 0.00220 0.00081 0.00536 0.00618 2.04216 R19 3.10026 -0.00573 -0.00384 -0.01630 -0.02039 3.07988 R20 2.68221 0.00351 0.00378 0.00744 0.01122 2.69343 A1 2.00238 0.00030 -0.00067 0.00083 0.00001 2.00239 A2 2.07444 0.00060 -0.00110 0.00590 0.00410 2.07854 A3 2.20435 -0.00095 0.00385 -0.00579 -0.00263 2.20172 A4 2.00315 0.00008 0.00146 0.00499 0.00637 2.00951 A5 1.92820 -0.00032 -0.00392 -0.01119 -0.01511 1.91309 A6 1.84504 -0.00064 0.00421 0.00207 0.00625 1.85129 A7 1.98207 0.00034 0.00094 0.01319 0.01402 1.99609 A8 1.84745 0.00041 -0.00477 -0.01184 -0.01662 1.83083 A9 1.84307 0.00009 0.00242 0.00171 0.00459 1.84766 A10 1.99924 -0.00040 0.00337 -0.00633 -0.00267 1.99657 A11 1.98419 -0.00030 -0.00345 -0.01468 -0.01840 1.96579 A12 1.80217 0.00039 0.00212 0.01704 0.01951 1.82168 A13 1.99485 -0.00021 0.00489 0.00692 0.01176 2.00661 A14 1.94011 -0.00095 -0.00932 -0.02127 -0.03101 1.90910 A15 1.70996 0.00182 0.00085 0.02283 0.02398 1.73394 A16 2.04779 0.00044 -0.00025 -0.00080 -0.00183 2.04597 A17 2.17302 -0.00033 0.00288 -0.00165 0.00104 2.17405 A18 2.06237 -0.00010 -0.00161 0.00252 0.00072 2.06309 A19 1.98604 -0.00266 -0.00171 -0.01398 -0.01556 1.97049 A20 2.15319 -0.00295 0.00001 -0.00922 -0.01024 2.14295 A21 2.14255 0.00560 0.00375 0.02431 0.02708 2.16964 A22 1.95167 0.00024 0.00121 0.00383 0.00429 1.95596 A23 2.14416 -0.00241 0.01074 -0.00893 -0.00021 2.14395 A24 2.18486 0.00220 -0.00766 0.00811 -0.00158 2.18328 A25 2.13572 0.00257 -0.00082 0.01238 0.01148 2.14720 A26 2.17165 -0.00182 -0.00079 -0.01128 -0.01215 2.15950 A27 1.97560 -0.00074 0.00164 -0.00068 0.00089 1.97648 A28 2.15335 0.00020 0.00564 -0.00222 0.00325 2.15660 A29 2.16746 -0.00063 -0.00312 -0.00415 -0.00743 2.16003 A30 1.96217 0.00044 -0.00214 0.00669 0.00439 1.96656 A31 1.66726 -0.00052 0.00106 -0.00678 -0.00620 1.66106 A32 1.80353 0.00039 -0.01230 0.00002 -0.01383 1.78970 A33 2.75128 -0.00113 0.00703 -0.01838 -0.01404 2.73724 A34 2.09788 0.00182 -0.00022 0.01153 0.01130 2.10918 D1 -3.10851 0.00118 0.00582 0.00661 0.01223 -3.09628 D2 0.90636 0.00093 0.00681 -0.00606 0.00084 0.90720 D3 -1.07952 0.00131 0.00348 -0.00387 -0.00065 -1.08017 D4 -0.03103 0.00055 0.02216 0.02114 0.04313 0.01211 D5 -2.29934 0.00029 0.02315 0.00847 0.03174 -2.26760 D6 1.99796 0.00068 0.01982 0.01066 0.03025 2.02821 D7 -0.06708 0.00074 -0.00240 0.03238 0.03006 -0.03702 D8 3.07690 -0.00085 0.01481 -0.00101 0.01416 3.09106 D9 -3.13899 0.00136 -0.01946 0.01605 -0.00369 3.14051 D10 0.00499 -0.00023 -0.00225 -0.01733 -0.01958 -0.01460 D11 -0.89490 -0.00053 -0.00618 -0.00929 -0.01524 -0.91014 D12 2.31908 -0.00110 -0.02949 -0.05314 -0.08387 2.23521 D13 3.10881 -0.00066 -0.00551 -0.01765 -0.02264 3.08617 D14 0.03960 -0.00123 -0.02882 -0.06150 -0.09127 -0.05167 D15 1.09224 -0.00138 -0.00174 -0.01123 -0.01266 1.07957 D16 -1.97697 -0.00195 -0.02506 -0.05508 -0.08129 -2.05826 D17 1.06102 -0.00106 -0.00063 -0.01854 -0.01931 1.04171 D18 -3.08998 -0.00108 0.00088 -0.01775 -0.01727 -3.10725 D19 -0.98313 -0.00045 0.00086 -0.00757 -0.00712 -0.99025 D20 -3.11144 -0.00164 -0.00959 -0.03963 -0.04935 3.12240 D21 0.02793 -0.00016 -0.02605 -0.00843 -0.03450 -0.00657 D22 -0.77318 -0.00270 -0.00235 -0.05128 -0.05356 -0.82673 D23 2.36619 -0.00121 -0.01880 -0.02008 -0.03870 2.32748 D24 1.05958 -0.00052 -0.00146 -0.02151 -0.02285 1.03673 D25 -2.08424 0.00097 -0.01792 0.00970 -0.00800 -2.09224 D26 0.72978 0.00158 0.00291 0.02987 0.03273 0.76250 D27 -2.46729 0.00159 0.02067 0.05276 0.07245 -2.39483 D28 3.07010 0.00044 0.00942 0.01205 0.02161 3.09171 D29 -0.12697 0.00044 0.02718 0.03495 0.06134 -0.06563 D30 -1.16074 0.00031 0.00105 0.00329 0.00424 -1.15650 D31 1.92538 0.00031 0.01882 0.02618 0.04397 1.96935 D32 -0.91224 0.00037 0.00221 -0.00357 -0.00184 -0.91407 D33 2.01821 -0.00195 -0.00478 -0.04873 -0.05290 1.96530 D34 -3.06406 0.00112 0.00184 0.00489 0.00618 -3.05788 D35 -0.13361 -0.00120 -0.00516 -0.04026 -0.04488 -0.17850 D36 1.12504 0.00076 -0.00059 -0.00685 -0.00741 1.11764 D37 -2.22770 -0.00156 -0.00759 -0.05201 -0.05847 -2.28617 D38 0.09316 -0.00053 0.00123 -0.00330 -0.00216 0.09100 D39 -3.12283 -0.00017 0.02882 0.04092 0.06839 -3.05445 D40 -2.99334 -0.00023 -0.01593 -0.02484 -0.04123 -3.03457 D41 0.07385 0.00013 0.01166 0.01938 0.02932 0.10317 D42 3.12355 0.00126 -0.01996 0.03052 0.01029 3.13383 D43 0.00583 0.00075 -0.02163 0.00743 -0.01447 -0.00864 D44 -0.07841 0.00098 -0.00129 0.05411 0.05309 -0.02532 D45 3.08706 0.00047 -0.00296 0.03103 0.02834 3.11540 D46 -0.04402 0.00046 -0.02752 0.04999 0.02239 -0.02163 D47 3.12133 -0.00002 -0.03583 0.03158 -0.00432 3.11700 D48 -3.10337 -0.00007 -0.05617 0.00049 -0.05559 3.12422 D49 0.06197 -0.00055 -0.06447 -0.01792 -0.08231 -0.02034 D50 -0.08993 0.00036 -0.00042 0.01601 0.01567 -0.07426 D51 -2.66584 0.00543 0.02690 0.12140 0.14859 -2.51724 Item Value Threshold Converged? Maximum Force 0.009003 0.000450 NO RMS Force 0.001945 0.000300 NO Maximum Displacement 0.188169 0.001800 NO RMS Displacement 0.043997 0.001200 NO Predicted change in Energy=-1.691510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949478 0.259984 -0.288691 2 6 0 -0.461356 0.157949 -0.478490 3 6 0 -1.430594 2.612221 -0.237544 4 6 0 -2.419322 1.515486 -0.193772 5 1 0 -2.539369 -0.643325 -0.272013 6 1 0 -3.469443 1.774726 -0.100014 7 1 0 -1.866365 3.618713 -0.175399 8 1 0 -0.073120 -0.869710 -0.602351 9 6 0 -0.263230 2.371924 0.668382 10 6 0 0.248776 0.973402 0.596468 11 6 0 0.263947 3.329333 1.440177 12 6 0 1.214973 0.470411 1.365255 13 1 0 1.102976 3.158321 2.101404 14 1 0 -0.099275 4.343638 1.467503 15 1 0 1.557104 -0.554156 1.302365 16 1 0 1.743065 1.040630 2.116128 17 16 0 -0.541378 2.395542 -1.965741 18 8 0 -0.168749 0.824582 -1.743296 19 8 0 -0.967753 3.552645 -2.680446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503643 0.000000 3 C 2.409331 2.649703 0.000000 4 C 1.343893 2.399500 1.477270 0.000000 5 H 1.078989 2.236697 3.439353 2.163562 0.000000 6 H 2.154144 3.435957 2.208443 1.085703 2.596458 7 H 3.361667 3.747373 1.098538 2.174779 4.315928 8 H 2.212535 1.105510 3.754952 3.370573 2.498551 9 C 2.867004 2.501251 1.497059 2.474981 3.893184 10 C 2.474831 1.524725 2.490298 2.834974 3.337936 11 C 4.160425 3.776907 2.490074 3.627639 5.154822 12 C 3.576809 2.511396 3.762358 4.090336 4.244542 13 H 4.840494 4.255022 3.491114 4.513681 5.775144 14 H 4.814945 4.630117 2.770812 4.017573 5.818056 15 H 3.935785 2.784371 4.617749 4.725866 4.389500 16 H 4.475202 3.517192 4.252268 4.783993 5.184415 17 S 3.058733 2.687962 1.955586 2.727828 4.011907 18 O 2.367624 1.459367 2.656161 2.818412 3.152660 19 O 4.186393 4.077868 2.658268 3.527125 5.086913 6 7 8 9 10 6 H 0.000000 7 H 2.444551 0.000000 8 H 4.333635 4.852212 0.000000 9 C 3.350654 2.199203 3.486990 0.000000 10 C 3.866828 3.473798 2.222127 1.491035 0.000000 11 C 4.327493 2.689248 4.681613 1.337989 2.502496 12 C 5.078583 4.666912 2.706766 2.507283 1.333256 13 H 5.259999 3.769984 4.991846 2.130373 2.787177 14 H 4.518235 2.519375 5.609276 2.133807 3.498333 15 H 5.714590 5.596139 2.526885 3.503926 2.131537 16 H 5.711429 4.992554 3.786563 2.809543 2.132320 17 S 3.527026 2.541075 3.569310 2.648874 3.035086 18 O 3.807588 3.625930 2.044879 2.866947 2.381381 19 O 4.009748 2.662166 4.967501 3.620098 4.344031 11 12 13 14 15 11 C 0.000000 12 C 3.013884 0.000000 13 H 1.081867 2.789143 0.000000 14 H 1.077725 4.091405 1.803390 0.000000 15 H 4.095454 1.082011 3.824550 5.172935 0.000000 16 H 2.807644 1.080667 2.212362 3.837291 1.800037 17 S 3.622264 4.229236 4.452797 3.972116 4.876974 18 O 4.073758 3.420996 4.673900 4.764222 3.762385 19 O 4.306564 5.534632 5.225849 4.311080 6.253280 16 17 18 19 16 H 0.000000 17 S 4.869921 0.000000 18 O 4.312409 1.629800 0.000000 19 O 6.055236 1.425301 2.993156 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291476 1.670143 1.156768 2 6 0 -0.745228 1.406151 -0.252259 3 6 0 0.476587 -0.605417 0.964987 4 6 0 0.346913 0.643364 1.743482 5 1 0 -0.467718 2.641917 1.591292 6 1 0 0.780227 0.675135 2.738460 7 1 0 1.022267 -1.407158 1.480962 8 1 0 -1.231305 2.261174 -0.757053 9 6 0 -0.812771 -1.025302 0.330607 10 6 0 -1.547288 0.110212 -0.297309 11 6 0 -1.235951 -2.294571 0.321216 12 6 0 -2.760231 0.029300 -0.844843 13 1 0 -2.170217 -2.601298 -0.129894 14 1 0 -0.685957 -3.112018 0.757999 15 1 0 -3.277445 0.873936 -1.280535 16 1 0 -3.332402 -0.885524 -0.904485 17 16 0 1.462652 -0.077341 -0.639111 18 8 0 0.465947 1.152773 -1.025955 19 8 0 2.706150 -0.754270 -0.474902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5250164 1.0036852 0.8658345 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 349.9570906710 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= 0.999684 -0.024469 0.005483 0.001866 Ang= -2.88 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) = -0.115991069330E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9997 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 0.001657117 -0.002878855 0.000987532 2 6 -0.002461208 -0.003366052 -0.000893639 3 6 0.003454263 -0.000996590 -0.005578328 4 6 -0.003714783 0.001913551 0.001060894 5 1 -0.000456391 0.000279409 -0.000387256 6 1 0.000008058 -0.000319012 -0.000351209 7 1 0.000153930 0.001434669 0.000365563 8 1 0.000021891 0.000263308 -0.000244512 9 6 0.001893472 -0.001160589 0.002461163 10 6 -0.000604220 0.003598757 0.001224230 11 6 0.000959575 -0.002368016 -0.000719560 12 6 0.000042530 -0.001709094 -0.000731432 13 1 -0.000284927 0.000807783 -0.000569294 14 1 -0.000868887 0.000554773 0.000557368 15 1 -0.000024822 0.000518383 -0.000548447 16 1 -0.000561571 0.000307393 0.000629763 17 16 0.010154392 0.001943176 0.003879540 18 8 -0.002320785 0.004229816 0.000407977 19 8 -0.007047635 -0.003052809 -0.001550353 ------------------------------------------------------------------- Cartesian Forces: Max 0.010154392 RMS 0.002452076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004562470 RMS 0.001049249 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.33D-03 DEPred=-1.69D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 5.0454D+00 9.9107D-01 Trust test= 1.38D+00 RLast= 3.30D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00638 0.00824 0.01064 0.01387 0.01508 Eigenvalues --- 0.01835 0.01963 0.02783 0.02889 0.02936 Eigenvalues --- 0.02995 0.03244 0.04722 0.04841 0.07723 Eigenvalues --- 0.07817 0.08069 0.10642 0.11452 0.13154 Eigenvalues --- 0.15122 0.15802 0.15998 0.16001 0.16011 Eigenvalues --- 0.16250 0.16513 0.18914 0.20380 0.22985 Eigenvalues --- 0.24904 0.25527 0.27640 0.28020 0.28608 Eigenvalues --- 0.30730 0.31324 0.31516 0.31539 0.31800 Eigenvalues --- 0.34694 0.37180 0.37236 0.37353 0.37619 Eigenvalues --- 0.39824 0.52887 0.57996 0.63685 0.71395 Eigenvalues --- 0.76619 RFO step: Lambda=-2.65741357D-03 EMin= 6.37809956D-03 Quartic linear search produced a step of 0.87311. Iteration 1 RMS(Cart)= 0.06183294 RMS(Int)= 0.01585322 Iteration 2 RMS(Cart)= 0.01362564 RMS(Int)= 0.00259926 Iteration 3 RMS(Cart)= 0.00053259 RMS(Int)= 0.00253770 Iteration 4 RMS(Cart)= 0.00000241 RMS(Int)= 0.00253769 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00253769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84147 -0.00042 -0.00812 -0.00058 -0.00978 2.83169 R2 2.53959 0.00177 -0.00410 0.00705 0.00189 2.54148 R3 2.03899 0.00001 0.00088 0.00117 0.00205 2.04104 R4 2.08911 -0.00021 0.00122 -0.00093 0.00029 2.08940 R5 2.88131 0.00118 -0.00502 0.00421 -0.00086 2.88045 R6 2.75780 0.00079 -0.00081 0.00720 0.00440 2.76220 R7 2.79164 0.00200 -0.00992 0.01643 0.00667 2.79831 R8 2.07594 0.00127 0.00289 0.00722 0.01012 2.08605 R9 2.82903 0.00168 0.00346 0.00991 0.01290 2.84193 R10 3.69552 -0.00230 -0.01657 -0.02284 -0.03638 3.65914 R11 2.05168 -0.00011 -0.00166 0.00061 -0.00104 2.05064 R12 2.81765 -0.00141 0.00863 -0.00406 0.00412 2.82176 R13 2.52843 -0.00122 0.00637 -0.00272 0.00365 2.53208 R14 2.51949 -0.00044 0.01036 -0.00043 0.00993 2.52942 R15 2.04443 -0.00070 -0.00016 -0.00326 -0.00341 2.04102 R16 2.03661 0.00083 0.00078 0.00315 0.00393 2.04054 R17 2.04470 -0.00047 -0.00338 -0.00249 -0.00587 2.03884 R18 2.04216 0.00033 0.00539 0.00138 0.00678 2.04894 R19 3.07988 -0.00282 -0.01780 -0.01382 -0.03081 3.04907 R20 2.69343 0.00041 0.00980 0.00514 0.01494 2.70837 A1 2.00239 -0.00049 0.00001 -0.00331 -0.00493 1.99745 A2 2.07854 0.00074 0.00358 0.00630 0.01042 2.08896 A3 2.20172 -0.00027 -0.00229 -0.00327 -0.00504 2.19667 A4 2.00951 -0.00038 0.00556 0.00444 0.01003 2.01955 A5 1.91309 0.00020 -0.01319 -0.00971 -0.02213 1.89096 A6 1.85129 0.00025 0.00546 0.00438 0.01004 1.86133 A7 1.99609 0.00025 0.01224 0.00419 0.01597 2.01206 A8 1.83083 0.00055 -0.01451 -0.00171 -0.01578 1.81505 A9 1.84766 -0.00092 0.00401 -0.00142 0.00177 1.84943 A10 1.99657 -0.00057 -0.00233 -0.00615 -0.00846 1.98811 A11 1.96579 -0.00010 -0.01607 -0.00877 -0.02630 1.93948 A12 1.82168 0.00044 0.01703 0.00986 0.02842 1.85010 A13 2.00661 0.00024 0.01027 0.00160 0.01210 2.01871 A14 1.90910 -0.00013 -0.02708 -0.00690 -0.03611 1.87298 A15 1.73394 0.00027 0.02094 0.01434 0.03753 1.77147 A16 2.04597 -0.00057 -0.00159 -0.00463 -0.00650 2.03947 A17 2.17405 -0.00004 0.00090 -0.00105 -0.00005 2.17400 A18 2.06309 0.00061 0.00063 0.00579 0.00649 2.06958 A19 1.97049 -0.00068 -0.01358 -0.00636 -0.02053 1.94995 A20 2.14295 -0.00007 -0.00894 -0.00029 -0.00958 2.13336 A21 2.16964 0.00074 0.02364 0.00677 0.02991 2.19955 A22 1.95596 0.00072 0.00374 0.00391 0.00655 1.96251 A23 2.14395 -0.00169 -0.00018 -0.00822 -0.01032 2.13363 A24 2.18328 0.00097 -0.00138 0.00437 0.00121 2.18448 A25 2.14720 0.00091 0.01002 0.00741 0.01736 2.16456 A26 2.15950 -0.00056 -0.01061 -0.00653 -0.01721 2.14229 A27 1.97648 -0.00035 0.00077 -0.00087 -0.00016 1.97632 A28 2.15660 -0.00017 0.00284 -0.00094 0.00180 2.15840 A29 2.16003 -0.00034 -0.00649 -0.00552 -0.01211 2.14792 A30 1.96656 0.00050 0.00383 0.00649 0.01022 1.97678 A31 1.66106 0.00035 -0.00541 -0.00649 -0.01714 1.64392 A32 1.78970 0.00088 -0.01208 -0.00684 -0.03920 1.75050 A33 2.73724 -0.00312 -0.01226 -0.05275 -0.07218 2.66505 A34 2.10918 0.00072 0.00987 0.01369 0.02759 2.13678 D1 -3.09628 0.00037 0.01068 0.02009 0.03058 -3.06570 D2 0.90720 0.00016 0.00073 0.01930 0.01993 0.92713 D3 -1.08017 0.00101 -0.00057 0.02328 0.02326 -1.05691 D4 0.01211 -0.00015 0.03766 0.01164 0.04940 0.06150 D5 -2.26760 -0.00036 0.02771 0.01084 0.03875 -2.22885 D6 2.02821 0.00048 0.02641 0.01482 0.04208 2.07029 D7 -0.03702 0.00008 0.02624 -0.00960 0.01726 -0.01976 D8 3.09106 -0.00045 0.01236 0.00034 0.01313 3.10419 D9 3.14051 0.00062 -0.00322 -0.00067 -0.00325 3.13726 D10 -0.01460 0.00009 -0.01710 0.00928 -0.00739 -0.02198 D11 -0.91014 -0.00070 -0.01331 -0.01449 -0.02791 -0.93805 D12 2.23521 -0.00056 -0.07323 -0.03123 -0.10490 2.13031 D13 3.08617 -0.00057 -0.01977 -0.01549 -0.03545 3.05073 D14 -0.05167 -0.00043 -0.07969 -0.03223 -0.11244 -0.16411 D15 1.07957 -0.00079 -0.01106 -0.01471 -0.02573 1.05385 D16 -2.05826 -0.00065 -0.07098 -0.03144 -0.10272 -2.16098 D17 1.04171 0.00024 -0.01686 -0.00306 -0.02096 1.02076 D18 -3.10725 0.00021 -0.01508 0.00336 -0.01253 -3.11978 D19 -0.99025 0.00033 -0.00622 0.00663 -0.00118 -0.99144 D20 3.12240 -0.00039 -0.04309 0.00347 -0.04010 3.08229 D21 -0.00657 0.00012 -0.03012 -0.00578 -0.03618 -0.04275 D22 -0.82673 -0.00070 -0.04676 -0.00937 -0.05674 -0.88347 D23 2.32748 -0.00020 -0.03379 -0.01861 -0.05281 2.27467 D24 1.03673 -0.00020 -0.01995 0.00877 -0.00980 1.02693 D25 -2.09224 0.00030 -0.00698 -0.00048 -0.00587 -2.09811 D26 0.76250 0.00077 0.02857 0.01610 0.04454 0.80704 D27 -2.39483 0.00046 0.06326 0.02365 0.08595 -2.30888 D28 3.09171 0.00006 0.01887 -0.00060 0.01723 3.10894 D29 -0.06563 -0.00025 0.05356 0.00696 0.05865 -0.00697 D30 -1.15650 0.00017 0.00370 0.00059 0.00274 -1.15376 D31 1.96935 -0.00014 0.03839 0.00814 0.04416 2.01351 D32 -0.91407 0.00001 -0.00160 -0.00010 -0.00318 -0.91725 D33 1.96530 -0.00340 -0.04619 -0.09827 -0.14658 1.81872 D34 -3.05788 0.00051 0.00540 0.00511 0.00997 -3.04790 D35 -0.17850 -0.00291 -0.03919 -0.09306 -0.13343 -0.31193 D36 1.11764 0.00015 -0.00647 -0.00121 -0.00745 1.11019 D37 -2.28617 -0.00327 -0.05105 -0.09938 -0.15085 -2.43702 D38 0.09100 -0.00040 -0.00189 -0.00518 -0.00806 0.08294 D39 -3.05445 -0.00055 0.05971 0.01198 0.07157 -2.98288 D40 -3.03457 -0.00007 -0.03600 -0.01279 -0.05094 -3.08551 D41 0.10317 -0.00022 0.02560 0.00436 0.02869 0.13185 D42 3.13383 0.00056 0.00898 0.01034 0.01863 -3.13072 D43 -0.00864 0.00088 -0.01263 0.02954 0.01621 0.00758 D44 -0.02532 0.00019 0.04636 0.01863 0.06568 0.04036 D45 3.11540 0.00051 0.02474 0.03783 0.06326 -3.10452 D46 -0.02163 0.00034 0.01955 0.02547 0.04504 0.02341 D47 3.11700 0.00054 -0.00377 0.03625 0.03250 -3.13369 D48 3.12422 0.00050 -0.04854 0.00652 -0.04204 3.08218 D49 -0.02034 0.00070 -0.07186 0.01730 -0.05458 -0.07492 D50 -0.07426 0.00016 0.01368 0.00062 0.01594 -0.05832 D51 -2.51724 0.00456 0.12974 0.20558 0.32644 -2.19080 Item Value Threshold Converged? Maximum Force 0.004562 0.000450 NO RMS Force 0.001049 0.000300 NO Maximum Displacement 0.374089 0.001800 NO RMS Displacement 0.065460 0.001200 NO Predicted change in Energy=-2.021579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.910258 0.273412 -0.278706 2 6 0 -0.433472 0.172287 -0.511677 3 6 0 -1.374218 2.621453 -0.274002 4 6 0 -2.372198 1.532095 -0.173497 5 1 0 -2.505876 -0.625875 -0.223186 6 1 0 -3.416118 1.795369 -0.037594 7 1 0 -1.812374 3.634115 -0.240642 8 1 0 -0.042595 -0.848841 -0.676014 9 6 0 -0.215438 2.382260 0.654266 10 6 0 0.278971 0.975790 0.570083 11 6 0 0.260746 3.337849 1.463887 12 6 0 1.177967 0.424117 1.394143 13 1 0 1.096473 3.200797 2.134190 14 1 0 -0.159821 4.331537 1.505022 15 1 0 1.479296 -0.610652 1.344182 16 1 0 1.687184 0.981280 2.172520 17 16 0 -0.531159 2.415061 -2.004910 18 8 0 -0.159989 0.862377 -1.770857 19 8 0 -1.165712 3.477890 -2.727283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498466 0.000000 3 C 2.408456 2.634371 0.000000 4 C 1.344894 2.392092 1.480800 0.000000 5 H 1.080074 2.239453 3.439240 2.162677 0.000000 6 H 2.154553 3.428604 2.215324 1.085150 2.593339 7 H 3.362343 3.736186 1.103892 2.176327 4.316105 8 H 2.214830 1.105664 3.738687 3.368743 2.514462 9 C 2.861833 2.508175 1.503884 2.461623 3.881353 10 C 2.450816 1.524269 2.480669 2.809107 3.309075 11 C 4.140128 3.795467 2.491302 3.588058 5.119718 12 C 3.515433 2.508446 3.758277 4.035936 4.157996 13 H 4.840669 4.302698 3.498477 4.487946 5.759996 14 H 4.765930 4.630477 2.750286 3.943211 5.750357 15 H 3.860623 2.777748 4.605167 4.661407 4.282344 16 H 4.410348 3.515190 4.248272 4.720781 5.089607 17 S 3.077069 2.696168 1.936334 2.742832 4.039967 18 O 2.374203 1.461695 2.609459 2.809618 3.180152 19 O 4.101044 4.046245 2.606827 3.429803 4.990734 6 7 8 9 10 6 H 0.000000 7 H 2.448307 0.000000 8 H 4.333599 4.839273 0.000000 9 C 3.326780 2.217703 3.498504 0.000000 10 C 3.833362 3.478173 2.232810 1.493213 0.000000 11 C 4.260636 2.700189 4.711641 1.339920 2.525577 12 C 5.003581 4.681746 2.719512 2.514621 1.338511 13 H 5.201476 3.780077 5.059080 2.140394 2.839964 14 H 4.406278 2.502933 5.622008 2.127571 3.511080 15 H 5.627017 5.600429 2.540488 3.507937 2.134668 16 H 5.620590 5.010767 3.802055 2.808524 2.133283 17 S 3.546454 2.498049 3.557769 2.678054 3.059150 18 O 3.804872 3.571340 2.034878 2.862576 2.384438 19 O 3.889682 2.574094 4.918303 3.679443 4.384089 11 12 13 14 15 11 C 0.000000 12 C 3.055486 0.000000 13 H 1.080060 2.874763 0.000000 14 H 1.079807 4.131573 1.803524 0.000000 15 H 4.133987 1.078907 3.911241 5.209395 0.000000 16 H 2.844345 1.084252 2.297099 3.883452 1.806546 17 S 3.675759 4.294012 4.516494 4.016267 4.940980 18 O 4.094941 3.464018 4.721895 4.771421 3.815827 19 O 4.429481 5.639549 5.369188 4.433163 6.347367 16 17 18 19 16 H 0.000000 17 S 4.942438 0.000000 18 O 4.356192 1.613498 0.000000 19 O 6.195171 1.433208 2.960936 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287337 1.574085 1.232056 2 6 0 -0.708183 1.422292 -0.198065 3 6 0 0.465085 -0.683954 0.863573 4 6 0 0.321282 0.492814 1.750877 5 1 0 -0.471738 2.504848 1.748037 6 1 0 0.721261 0.435514 2.757994 7 1 0 1.022832 -1.521307 1.317815 8 1 0 -1.142964 2.323545 -0.668387 9 6 0 -0.848076 -1.045792 0.226121 10 6 0 -1.547286 0.155566 -0.319341 11 6 0 -1.308609 -2.303869 0.202914 12 6 0 -2.802111 0.171942 -0.784915 13 1 0 -2.241804 -2.597409 -0.254809 14 1 0 -0.771879 -3.130536 0.643967 15 1 0 -3.302257 1.065370 -1.125033 16 1 0 -3.413179 -0.719654 -0.870095 17 16 0 1.483085 -0.076784 -0.667574 18 8 0 0.508821 1.173657 -0.968541 19 8 0 2.761401 -0.652449 -0.369912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5682747 0.9882321 0.8531286 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 349.9948893484 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= 0.999527 -0.029640 0.004472 0.006840 Ang= -3.52 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) = -0.145900665119E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9996 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 -0.002704325 -0.002123949 0.001498754 2 6 -0.000562824 -0.000851834 -0.002850276 3 6 0.002145719 0.002298367 0.000103459 4 6 -0.003280284 0.001039557 -0.001541642 5 1 0.000138351 0.000402423 -0.000776400 6 1 0.000072173 0.000139788 -0.000476766 7 1 0.000952786 -0.000022764 0.002648937 8 1 0.000215296 0.000466716 0.000742334 9 6 0.000582405 -0.000354802 0.001098709 10 6 0.003883349 0.001381183 0.009027990 11 6 -0.000253541 -0.005061315 -0.004173065 12 6 -0.002655298 0.005374538 -0.004514614 13 1 -0.000629945 -0.000508463 -0.000342660 14 1 0.000398869 0.000444160 0.000293984 15 1 0.000460644 -0.000294538 -0.000482201 16 1 -0.001214213 -0.001137527 -0.000483706 17 16 0.007457781 0.010792492 0.007909998 18 8 0.001101350 -0.005786044 -0.003159112 19 8 -0.006108294 -0.006197987 -0.004523724 ------------------------------------------------------------------- Cartesian Forces: Max 0.010792492 RMS 0.003342923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007411411 RMS 0.001904493 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.99D-03 DEPred=-2.02D-03 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-01 DXNew= 5.0454D+00 1.5970D+00 Trust test= 1.48D+00 RLast= 5.32D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.00681 0.01045 0.01401 0.01523 Eigenvalues --- 0.01864 0.01917 0.02297 0.02888 0.02958 Eigenvalues --- 0.03012 0.03260 0.04788 0.04900 0.07728 Eigenvalues --- 0.07973 0.08342 0.10234 0.11346 0.13317 Eigenvalues --- 0.14357 0.15857 0.15998 0.16011 0.16017 Eigenvalues --- 0.16219 0.16921 0.19178 0.20216 0.22973 Eigenvalues --- 0.25390 0.25886 0.27630 0.28074 0.29556 Eigenvalues --- 0.30827 0.31492 0.31524 0.31701 0.31945 Eigenvalues --- 0.34491 0.37206 0.37241 0.37464 0.37620 Eigenvalues --- 0.40623 0.53020 0.58144 0.64873 0.75324 Eigenvalues --- 0.78022 RFO step: Lambda=-3.11301299D-03 EMin= 4.51062627D-03 Quartic linear search produced a step of 0.40308. Iteration 1 RMS(Cart)= 0.05786266 RMS(Int)= 0.01564139 Iteration 2 RMS(Cart)= 0.01578264 RMS(Int)= 0.00402585 Iteration 3 RMS(Cart)= 0.00061146 RMS(Int)= 0.00396562 Iteration 4 RMS(Cart)= 0.00000566 RMS(Int)= 0.00396561 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00396561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83169 0.00274 -0.00394 -0.00183 -0.00769 2.82400 R2 2.54148 0.00151 0.00076 0.00158 0.00105 2.54253 R3 2.04104 -0.00045 0.00083 -0.00015 0.00068 2.04172 R4 2.08940 -0.00047 0.00012 -0.00203 -0.00191 2.08749 R5 2.88045 0.00301 -0.00035 0.00626 0.00542 2.88587 R6 2.76220 -0.00003 0.00177 0.00106 0.00027 2.76247 R7 2.79831 0.00224 0.00269 0.00027 0.00374 2.80204 R8 2.08605 -0.00032 0.00408 0.00567 0.00975 2.09580 R9 2.84193 -0.00089 0.00520 0.00513 0.00950 2.85142 R10 3.65914 -0.00047 -0.01466 -0.02295 -0.03318 3.62596 R11 2.05064 -0.00010 -0.00042 -0.00202 -0.00244 2.04820 R12 2.82176 -0.00318 0.00166 -0.00315 -0.00297 2.81880 R13 2.53208 -0.00638 0.00147 0.00020 0.00167 2.53375 R14 2.52942 -0.00729 0.00400 0.00431 0.00831 2.53773 R15 2.04102 -0.00064 -0.00138 -0.00253 -0.00391 2.03711 R16 2.04054 0.00026 0.00159 0.00360 0.00519 2.04573 R17 2.03884 0.00043 -0.00236 -0.00129 -0.00365 2.03519 R18 2.04894 -0.00150 0.00273 0.00166 0.00439 2.05333 R19 3.04907 0.00332 -0.01242 -0.00889 -0.01949 3.02958 R20 2.70837 0.00039 0.00602 0.00970 0.01572 2.72409 A1 1.99745 -0.00073 -0.00199 -0.00147 -0.00566 1.99180 A2 2.08896 0.00035 0.00420 0.00636 0.01161 2.10057 A3 2.19667 0.00038 -0.00203 -0.00487 -0.00587 2.19081 A4 2.01955 0.00012 0.00404 0.00548 0.00963 2.02918 A5 1.89096 -0.00007 -0.00892 -0.00495 -0.01243 1.87853 A6 1.86133 0.00123 0.00405 0.00523 0.00943 1.87076 A7 2.01206 0.00017 0.00644 0.00401 0.00941 2.02147 A8 1.81505 -0.00064 -0.00636 -0.00477 -0.01008 1.80498 A9 1.84943 -0.00082 0.00071 -0.00574 -0.00687 1.84256 A10 1.98811 -0.00099 -0.00341 -0.01397 -0.01771 1.97040 A11 1.93948 0.00059 -0.01060 -0.00630 -0.01810 1.92138 A12 1.85010 -0.00010 0.01146 0.00496 0.01739 1.86749 A13 2.01871 0.00062 0.00488 0.00152 0.00591 2.02463 A14 1.87298 0.00112 -0.01456 0.00188 -0.01518 1.85780 A15 1.77147 -0.00130 0.01513 0.01677 0.03520 1.80667 A16 2.03947 0.00010 -0.00262 -0.00281 -0.00508 2.03439 A17 2.17400 0.00011 -0.00002 0.00055 0.00029 2.17429 A18 2.06958 -0.00020 0.00262 0.00196 0.00427 2.07385 A19 1.94995 0.00129 -0.00828 -0.00677 -0.01578 1.93417 A20 2.13336 0.00234 -0.00386 -0.00164 -0.00525 2.12811 A21 2.19955 -0.00363 0.01206 0.00853 0.02067 2.22021 A22 1.96251 0.00035 0.00264 0.00229 0.00428 1.96679 A23 2.13363 0.00016 -0.00416 -0.00991 -0.01459 2.11904 A24 2.18448 -0.00047 0.00049 0.00801 0.00821 2.19269 A25 2.16456 -0.00112 0.00700 0.00893 0.01593 2.18049 A26 2.14229 0.00116 -0.00694 -0.00568 -0.01262 2.12967 A27 1.97632 -0.00004 -0.00006 -0.00327 -0.00334 1.97299 A28 2.15840 -0.00032 0.00073 -0.00085 -0.00014 2.15826 A29 2.14792 0.00037 -0.00488 -0.00404 -0.00893 2.13899 A30 1.97678 -0.00005 0.00412 0.00487 0.00897 1.98575 A31 1.64392 0.00140 -0.00691 -0.00174 -0.01603 1.62789 A32 1.75050 0.00243 -0.01580 -0.00806 -0.05564 1.69486 A33 2.66505 -0.00741 -0.02910 -0.10302 -0.13964 2.52541 A34 2.13678 -0.00220 0.01112 0.00559 0.02254 2.15931 D1 -3.06570 -0.00075 0.01233 0.00135 0.01313 -3.05257 D2 0.92713 -0.00102 0.00804 -0.00440 0.00320 0.93033 D3 -1.05691 -0.00064 0.00938 0.00199 0.01241 -1.04450 D4 0.06150 -0.00067 0.01991 0.00299 0.02280 0.08431 D5 -2.22885 -0.00095 0.01562 -0.00276 0.01287 -2.21598 D6 2.07029 -0.00057 0.01696 0.00362 0.02208 2.09238 D7 -0.01976 -0.00056 0.00696 0.01723 0.02527 0.00551 D8 3.10419 -0.00008 0.00529 -0.00272 0.00343 3.10761 D9 3.13726 -0.00063 -0.00131 0.01537 0.01485 -3.13108 D10 -0.02198 -0.00015 -0.00298 -0.00458 -0.00700 -0.02898 D11 -0.93805 0.00021 -0.01125 -0.00833 -0.02021 -0.95826 D12 2.13031 0.00070 -0.04228 -0.00233 -0.04508 2.08522 D13 3.05073 -0.00004 -0.01429 -0.01488 -0.03028 3.02044 D14 -0.16411 0.00045 -0.04532 -0.00888 -0.05515 -0.21926 D15 1.05385 0.00119 -0.01037 -0.00743 -0.01839 1.03546 D16 -2.16098 0.00168 -0.04140 -0.00142 -0.04326 -2.20424 D17 1.02076 0.00033 -0.00845 -0.02863 -0.04001 0.98075 D18 -3.11978 0.00074 -0.00505 -0.02222 -0.02954 3.13387 D19 -0.99144 0.00023 -0.00048 -0.02271 -0.02691 -1.01834 D20 3.08229 0.00072 -0.01616 -0.00784 -0.02452 3.05777 D21 -0.04275 0.00027 -0.01458 0.01088 -0.00396 -0.04671 D22 -0.88347 0.00126 -0.02287 -0.02479 -0.04877 -0.93224 D23 2.27467 0.00081 -0.02129 -0.00607 -0.02820 2.24647 D24 1.02693 -0.00003 -0.00395 -0.00559 -0.00721 1.01972 D25 -2.09811 -0.00048 -0.00237 0.01313 0.01335 -2.08476 D26 0.80704 -0.00078 0.01795 0.01120 0.02913 0.83616 D27 -2.30888 -0.00080 0.03465 0.00617 0.04063 -2.26825 D28 3.10894 -0.00105 0.00695 -0.01400 -0.00841 3.10054 D29 -0.00697 -0.00107 0.02364 -0.01903 0.00309 -0.00388 D30 -1.15376 -0.00024 0.00110 -0.00046 -0.00119 -1.15495 D31 2.01351 -0.00026 0.01780 -0.00549 0.01031 2.02381 D32 -0.91725 -0.00009 -0.00128 -0.01839 -0.02262 -0.93987 D33 1.81872 -0.00651 -0.05908 -0.14644 -0.20710 1.61162 D34 -3.04790 0.00053 0.00402 -0.00568 -0.00309 -3.05099 D35 -0.31193 -0.00589 -0.05378 -0.13373 -0.18757 -0.49950 D36 1.11019 -0.00002 -0.00300 -0.01648 -0.02049 1.08970 D37 -2.43702 -0.00644 -0.06081 -0.14453 -0.20498 -2.64200 D38 0.08294 0.00030 -0.00325 0.00251 -0.00180 0.08114 D39 -2.98288 -0.00024 0.02885 -0.00281 0.02546 -2.95742 D40 -3.08551 0.00042 -0.02053 0.00757 -0.01456 -3.10007 D41 0.13185 -0.00012 0.01156 0.00226 0.01270 0.14456 D42 -3.13072 -0.00020 0.00751 0.02264 0.02980 -3.10092 D43 0.00758 -0.00009 0.00653 0.01685 0.02303 0.03061 D44 0.04036 -0.00031 0.02647 0.01712 0.04394 0.08430 D45 -3.10452 -0.00020 0.02550 0.01133 0.03717 -3.06735 D46 0.02341 0.00019 0.01815 0.02053 0.03864 0.06205 D47 -3.13369 0.00042 0.01310 0.01891 0.03196 -3.10172 D48 3.08218 0.00078 -0.01694 0.02694 0.01004 3.09223 D49 -0.07492 0.00102 -0.02200 0.02532 0.00337 -0.07155 D50 -0.05832 0.00019 0.00642 0.03149 0.04222 -0.01610 D51 -2.19080 0.00043 0.13158 0.19053 0.30425 -1.88655 Item Value Threshold Converged? Maximum Force 0.007411 0.000450 NO RMS Force 0.001904 0.000300 NO Maximum Displacement 0.429085 0.001800 NO RMS Displacement 0.062856 0.001200 NO Predicted change in Energy=-2.525466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883762 0.292531 -0.290288 2 6 0 -0.412433 0.188331 -0.530200 3 6 0 -1.323426 2.633263 -0.297458 4 6 0 -2.333156 1.554959 -0.169652 5 1 0 -2.491839 -0.598608 -0.231544 6 1 0 -3.372151 1.826687 -0.023339 7 1 0 -1.770346 3.647984 -0.273056 8 1 0 -0.018999 -0.825988 -0.721576 9 6 0 -0.181712 2.390106 0.658664 10 6 0 0.292741 0.978722 0.569870 11 6 0 0.267534 3.346091 1.484512 12 6 0 1.150160 0.386812 1.417151 13 1 0 1.100577 3.236899 2.159923 14 1 0 -0.184744 4.328810 1.524892 15 1 0 1.437996 -0.648716 1.348539 16 1 0 1.634244 0.923184 2.228703 17 16 0 -0.510857 2.439030 -2.024799 18 8 0 -0.125645 0.903393 -1.772539 19 8 0 -1.392774 3.328826 -2.737879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494398 0.000000 3 C 2.406876 2.619498 0.000000 4 C 1.345449 2.384711 1.482777 0.000000 5 H 1.080434 2.243301 3.437226 2.160292 0.000000 6 H 2.154112 3.420680 2.218779 1.083861 2.588504 7 H 3.357413 3.725486 1.109050 2.169839 4.307646 8 H 2.216852 1.104653 3.721266 3.365836 2.531160 9 C 2.863094 2.512855 1.508909 2.451997 3.880924 10 C 2.438830 1.527135 2.470174 2.788239 3.299109 11 C 4.135483 3.806949 2.492929 3.564829 5.110737 12 C 3.482659 2.504648 3.755670 4.002000 4.117451 13 H 4.855833 4.338171 3.504125 4.477317 5.773706 14 H 4.740578 4.628045 2.737231 3.896331 5.717272 15 H 3.821750 2.766658 4.594143 4.624141 4.235892 16 H 4.372574 3.512896 4.248962 4.678837 5.039169 17 S 3.082346 2.703546 1.918776 2.746621 4.045652 18 O 2.379327 1.461837 2.569629 2.804797 3.198366 19 O 3.930758 3.962023 2.538557 3.259864 4.786899 6 7 8 9 10 6 H 0.000000 7 H 2.438291 0.000000 8 H 4.332187 4.825434 0.000000 9 C 3.310811 2.230272 3.503541 0.000000 10 C 3.808199 3.477328 2.240980 1.491642 0.000000 11 C 4.222501 2.707977 4.728125 1.340803 2.538039 12 C 4.959793 4.692696 2.722493 2.522375 1.342911 13 H 5.173068 3.785574 5.105246 2.148279 2.877539 14 H 4.337880 2.492042 5.625480 2.123424 3.516127 15 H 5.580967 5.602202 2.537644 3.511955 2.136935 16 H 5.563453 5.027381 3.807488 2.813286 2.134114 17 S 3.545111 2.473153 3.549740 2.704016 3.083923 18 O 3.801575 3.533591 2.026488 2.850299 2.380672 19 O 3.680093 2.513917 4.818217 3.726174 4.393764 11 12 13 14 15 11 C 0.000000 12 C 3.088834 0.000000 13 H 1.077990 2.945703 0.000000 14 H 1.082554 4.163283 1.802105 0.000000 15 H 4.164968 1.076976 3.983743 5.238335 0.000000 16 H 2.879617 1.086577 2.375460 3.924583 1.812201 17 S 3.707279 4.337925 4.554692 4.034591 4.971078 18 O 4.090200 3.473997 4.734250 4.754999 3.820360 19 O 4.537126 5.690891 5.496701 4.542083 6.366547 16 17 18 19 16 H 0.000000 17 S 4.999153 0.000000 18 O 4.371217 1.603185 0.000000 19 O 6.294195 1.441527 2.901762 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211394 1.500051 1.281329 2 6 0 -0.653014 1.437910 -0.144973 3 6 0 0.453864 -0.754779 0.765358 4 6 0 0.351177 0.364275 1.732726 5 1 0 -0.349854 2.403884 1.856874 6 1 0 0.757403 0.232745 2.728936 7 1 0 1.001303 -1.628831 1.173201 8 1 0 -1.039845 2.377518 -0.578283 9 6 0 -0.898591 -1.044003 0.162017 10 6 0 -1.554359 0.214583 -0.297250 11 6 0 -1.404894 -2.284764 0.118163 12 6 0 -2.832646 0.331802 -0.691779 13 1 0 -2.347372 -2.551307 -0.332119 14 1 0 -0.880673 -3.133801 0.537983 15 1 0 -3.286278 1.266268 -0.976150 16 1 0 -3.500554 -0.521542 -0.771472 17 16 0 1.481934 -0.116502 -0.723728 18 8 0 0.532381 1.154850 -0.952241 19 8 0 2.771879 -0.551270 -0.249367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6101578 0.9815487 0.8492720 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 350.4899652777 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= 0.999666 -0.022043 -0.002960 0.013183 Ang= -2.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.174517509789E-01 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 0.9995 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 -0.005666829 -0.001443632 0.002225232 2 6 0.001370015 0.002468890 -0.002478217 3 6 0.002416899 0.006487792 0.008152507 4 6 -0.003515386 -0.000654253 -0.004807820 5 1 0.000794154 0.000116079 -0.000734626 6 1 -0.000383604 0.000574135 -0.000072445 7 1 0.002220285 -0.000940852 0.003642200 8 1 0.000408096 0.000095099 0.001064775 9 6 -0.000682185 0.000732951 0.000095470 10 6 0.008070483 -0.003291725 0.013101488 11 6 -0.001450512 -0.005435682 -0.006358521 12 6 -0.005010510 0.011052065 -0.007067002 13 1 -0.000696819 -0.001814721 0.000208039 14 1 0.001428176 -0.000055677 0.000096065 15 1 0.000315852 -0.000890584 0.000052244 16 1 -0.001205143 -0.001997895 -0.001562784 17 16 -0.000507555 0.017912264 0.013448690 18 8 0.005559275 -0.015823401 -0.008284301 19 8 -0.003464694 -0.007090853 -0.010720994 ------------------------------------------------------------------- Cartesian Forces: Max 0.017912264 RMS 0.005599641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012776944 RMS 0.003135461 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.86D-03 DEPred=-2.53D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 5.0454D+00 1.5735D+00 Trust test= 1.13D+00 RLast= 5.25D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00580 0.00739 0.01034 0.01418 0.01518 Eigenvalues --- 0.01571 0.01891 0.02095 0.02888 0.02935 Eigenvalues --- 0.03018 0.03927 0.04748 0.05054 0.07791 Eigenvalues --- 0.07949 0.08629 0.10072 0.11862 0.12954 Eigenvalues --- 0.13832 0.15868 0.15991 0.16008 0.16016 Eigenvalues --- 0.16215 0.16776 0.19006 0.20144 0.22947 Eigenvalues --- 0.25194 0.25748 0.27592 0.28024 0.29130 Eigenvalues --- 0.30898 0.31406 0.31525 0.31643 0.32117 Eigenvalues --- 0.34229 0.37217 0.37246 0.37378 0.37605 Eigenvalues --- 0.41217 0.53125 0.58134 0.65540 0.73308 Eigenvalues --- 0.76730 RFO step: Lambda=-4.82182282D-03 EMin= 5.80243935D-03 Quartic linear search produced a step of 0.13455. Iteration 1 RMS(Cart)= 0.05172119 RMS(Int)= 0.00443189 Iteration 2 RMS(Cart)= 0.00426066 RMS(Int)= 0.00088209 Iteration 3 RMS(Cart)= 0.00001809 RMS(Int)= 0.00088195 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00088195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82400 0.00496 -0.00103 0.00440 0.00288 2.82689 R2 2.54253 0.00186 0.00014 0.00264 0.00238 2.54491 R3 2.04172 -0.00058 0.00009 -0.00029 -0.00020 2.04153 R4 2.08749 -0.00013 -0.00026 -0.00176 -0.00202 2.08547 R5 2.88587 0.00367 0.00073 0.00885 0.00955 2.89541 R6 2.76247 0.00033 0.00004 0.00152 0.00106 2.76353 R7 2.80204 0.00385 0.00050 0.00817 0.00882 2.81086 R8 2.09580 -0.00168 0.00131 0.00387 0.00518 2.10098 R9 2.85142 -0.00278 0.00128 0.00232 0.00341 2.85483 R10 3.62596 0.00245 -0.00446 -0.02209 -0.02566 3.60030 R11 2.04820 0.00050 -0.00033 -0.00038 -0.00071 2.04749 R12 2.81880 -0.00290 -0.00040 -0.00476 -0.00538 2.81341 R13 2.53375 -0.00918 0.00022 -0.00328 -0.00305 2.53070 R14 2.53773 -0.01278 0.00112 -0.00315 -0.00203 2.53570 R15 2.03711 -0.00022 -0.00053 -0.00238 -0.00290 2.03420 R16 2.04573 -0.00064 0.00070 0.00283 0.00353 2.04926 R17 2.03519 0.00094 -0.00049 -0.00001 -0.00050 2.03469 R18 2.05333 -0.00269 0.00059 -0.00134 -0.00075 2.05258 R19 3.02958 0.01055 -0.00262 0.00321 0.00105 3.03063 R20 2.72409 0.00305 0.00212 0.01376 0.01587 2.73996 A1 1.99180 -0.00061 -0.00076 0.00055 -0.00070 1.99110 A2 2.10057 -0.00041 0.00156 0.00347 0.00525 2.10582 A3 2.19081 0.00102 -0.00079 -0.00406 -0.00464 2.18617 A4 2.02918 0.00052 0.00130 0.00423 0.00542 2.03460 A5 1.87853 -0.00037 -0.00167 -0.00008 -0.00129 1.87724 A6 1.87076 0.00229 0.00127 0.00917 0.01053 1.88128 A7 2.02147 -0.00004 0.00127 -0.00244 -0.00140 2.02008 A8 1.80498 -0.00176 -0.00136 -0.00090 -0.00190 1.80308 A9 1.84256 -0.00056 -0.00092 -0.01051 -0.01219 1.83037 A10 1.97040 -0.00064 -0.00238 -0.01026 -0.01281 1.95759 A11 1.92138 0.00091 -0.00244 0.00035 -0.00204 1.91934 A12 1.86749 -0.00134 0.00234 -0.01488 -0.01260 1.85489 A13 2.02463 0.00079 0.00080 -0.00112 -0.00061 2.02402 A14 1.85780 0.00167 -0.00204 0.01503 0.01259 1.87039 A15 1.80667 -0.00166 0.00474 0.01224 0.01748 1.82415 A16 2.03439 0.00066 -0.00068 -0.00048 -0.00111 2.03328 A17 2.17429 0.00018 0.00004 0.00013 0.00004 2.17433 A18 2.07385 -0.00078 0.00057 -0.00019 0.00025 2.07410 A19 1.93417 0.00258 -0.00212 0.00078 -0.00162 1.93254 A20 2.12811 0.00373 -0.00071 0.00258 0.00196 2.13008 A21 2.22021 -0.00632 0.00278 -0.00274 0.00011 2.22032 A22 1.96679 0.00045 0.00058 0.00232 0.00273 1.96951 A23 2.11904 0.00216 -0.00196 -0.00704 -0.00906 2.10998 A24 2.19269 -0.00256 0.00110 0.00686 0.00798 2.20067 A25 2.18049 -0.00278 0.00214 0.00234 0.00448 2.18497 A26 2.12967 0.00240 -0.00170 0.00019 -0.00151 2.12816 A27 1.97299 0.00038 -0.00045 -0.00249 -0.00295 1.97004 A28 2.15826 -0.00029 -0.00002 -0.00221 -0.00224 2.15602 A29 2.13899 0.00084 -0.00120 -0.00149 -0.00270 2.13629 A30 1.98575 -0.00055 0.00121 0.00384 0.00504 1.99079 A31 1.62789 0.00221 -0.00216 0.01247 0.00844 1.63633 A32 1.69486 0.00639 -0.00749 0.01428 0.00003 1.69489 A33 2.52541 -0.00852 -0.01879 -0.13143 -0.15072 2.37468 A34 2.15931 -0.00491 0.00303 -0.01124 -0.00781 2.15150 D1 -3.05257 -0.00175 0.00177 -0.00827 -0.00655 -3.05912 D2 0.93033 -0.00180 0.00043 -0.00840 -0.00806 0.92227 D3 -1.04450 -0.00208 0.00167 -0.00066 0.00157 -1.04293 D4 0.08431 -0.00101 0.00307 -0.01885 -0.01586 0.06845 D5 -2.21598 -0.00106 0.00173 -0.01898 -0.01737 -2.23335 D6 2.09238 -0.00133 0.00297 -0.01124 -0.00774 2.08464 D7 0.00551 -0.00114 0.00340 0.00775 0.01142 0.01693 D8 3.10761 0.00051 0.00046 -0.00889 -0.00835 3.09926 D9 -3.13108 -0.00192 0.00200 0.01894 0.02119 -3.10989 D10 -0.02898 -0.00027 -0.00094 0.00230 0.00142 -0.02756 D11 -0.95826 0.00065 -0.00272 -0.00091 -0.00386 -0.96212 D12 2.08522 0.00102 -0.00607 0.02195 0.01567 2.10089 D13 3.02044 0.00030 -0.00407 -0.00468 -0.00907 3.01138 D14 -0.21926 0.00067 -0.00742 0.01819 0.01046 -0.20880 D15 1.03546 0.00283 -0.00247 0.00454 0.00181 1.03727 D16 -2.20424 0.00320 -0.00582 0.02740 0.02134 -2.18290 D17 0.98075 -0.00063 -0.00538 -0.04633 -0.05232 0.92843 D18 3.13387 0.00016 -0.00397 -0.03744 -0.04185 3.09202 D19 -1.01834 -0.00097 -0.00362 -0.04543 -0.04979 -1.06813 D20 3.05777 0.00156 -0.00330 0.00641 0.00286 3.06063 D21 -0.04671 -0.00001 -0.00053 0.02204 0.02144 -0.02527 D22 -0.93224 0.00292 -0.00656 -0.00365 -0.01056 -0.94279 D23 2.24647 0.00135 -0.00379 0.01198 0.00802 2.25449 D24 1.01972 0.00072 -0.00097 0.00311 0.00233 1.02205 D25 -2.08476 -0.00085 0.00180 0.01874 0.02092 -2.06385 D26 0.83616 -0.00227 0.00392 -0.00374 0.00017 0.83633 D27 -2.26825 -0.00178 0.00547 -0.02051 -0.01509 -2.28334 D28 3.10054 -0.00162 -0.00113 -0.01895 -0.02032 3.08022 D29 -0.00388 -0.00114 0.00042 -0.03573 -0.03558 -0.03946 D30 -1.15495 -0.00028 -0.00016 0.00696 0.00664 -1.14831 D31 2.02381 0.00021 0.00139 -0.00982 -0.00862 2.01520 D32 -0.93987 -0.00112 -0.00304 -0.03423 -0.03804 -0.97791 D33 1.61162 -0.00751 -0.02787 -0.16402 -0.19249 1.41913 D34 -3.05099 -0.00055 -0.00042 -0.02238 -0.02303 -3.07401 D35 -0.49950 -0.00695 -0.02524 -0.15218 -0.17748 -0.67698 D36 1.08970 -0.00142 -0.00276 -0.03444 -0.03773 1.05197 D37 -2.64200 -0.00781 -0.02758 -0.16423 -0.19218 -2.83418 D38 0.08114 0.00098 -0.00024 0.00476 0.00440 0.08554 D39 -2.95742 0.00027 0.00343 -0.01831 -0.01518 -2.97260 D40 -3.10007 0.00075 -0.00196 0.02278 0.02069 -3.07939 D41 0.14456 0.00004 0.00171 -0.00028 0.00111 0.14566 D42 -3.10092 -0.00113 0.00401 0.01705 0.02105 -3.07987 D43 0.03061 -0.00086 0.00310 0.02222 0.02531 0.05592 D44 0.08430 -0.00082 0.00591 -0.00275 0.00316 0.08747 D45 -3.06735 -0.00055 0.00500 0.00242 0.00742 -3.05993 D46 0.06205 -0.00034 0.00520 0.02033 0.02549 0.08754 D47 -3.10172 0.00006 0.00430 0.02895 0.03321 -3.06852 D48 3.09223 0.00031 0.00135 0.04587 0.04726 3.13949 D49 -0.07155 0.00070 0.00045 0.05449 0.05498 -0.01657 D50 -0.01610 0.00178 0.00568 0.05498 0.06182 0.04573 D51 -1.88655 -0.00881 0.04094 0.07583 0.11204 -1.77451 Item Value Threshold Converged? Maximum Force 0.012777 0.000450 NO RMS Force 0.003135 0.000300 NO Maximum Displacement 0.356421 0.001800 NO RMS Displacement 0.051949 0.001200 NO Predicted change in Energy=-3.120616D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879922 0.312300 -0.313110 2 6 0 -0.404445 0.202571 -0.533832 3 6 0 -1.302411 2.653170 -0.292356 4 6 0 -2.323028 1.577006 -0.179675 5 1 0 -2.499827 -0.572006 -0.284287 6 1 0 -3.362619 1.854058 -0.051475 7 1 0 -1.756321 3.667348 -0.253850 8 1 0 -0.008312 -0.808826 -0.728909 9 6 0 -0.172948 2.396700 0.677585 10 6 0 0.289855 0.984638 0.585952 11 6 0 0.285671 3.347502 1.501641 12 6 0 1.143490 0.376685 1.423942 13 1 0 1.120230 3.237231 2.172539 14 1 0 -0.165381 4.332565 1.548271 15 1 0 1.449469 -0.650339 1.319523 16 1 0 1.597884 0.890774 2.265977 17 16 0 -0.507968 2.457663 -2.012943 18 8 0 -0.080344 0.933061 -1.758555 19 8 0 -1.541667 3.140217 -2.766513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495924 0.000000 3 C 2.411146 2.621086 0.000000 4 C 1.346711 2.386516 1.487443 0.000000 5 H 1.080329 2.247858 3.440296 2.158809 0.000000 6 H 2.154962 3.422115 2.222850 1.083486 2.585420 7 H 3.357848 3.729697 1.111789 2.167070 4.304167 8 H 2.220976 1.103585 3.721651 3.369238 2.541932 9 C 2.870533 2.517007 1.510711 2.455533 3.892657 10 C 2.443007 1.532187 2.467942 2.786440 3.311009 11 C 4.146753 3.809200 2.494499 3.573065 5.129433 12 C 3.487479 2.501859 3.756393 4.003637 4.134225 13 H 4.871815 4.342607 3.505142 4.488350 5.800956 14 H 4.750466 4.631324 2.738816 3.903120 5.732602 15 H 3.831058 2.756697 4.591750 4.630378 4.263247 16 H 4.368232 3.510253 4.250038 4.671797 5.043293 17 S 3.061744 2.698875 1.905199 2.725963 4.016796 18 O 2.390217 1.462396 2.569428 2.817297 3.208207 19 O 3.759085 3.861075 2.532965 3.121840 4.567288 6 7 8 9 10 6 H 0.000000 7 H 2.430878 0.000000 8 H 4.336040 4.828805 0.000000 9 C 3.316623 2.233650 3.504387 0.000000 10 C 3.808251 3.476930 2.243719 1.488793 0.000000 11 C 4.237046 2.711786 4.726187 1.339188 2.534094 12 C 4.966337 4.695994 2.714194 2.523988 1.341837 13 H 5.191853 3.787731 5.105152 2.147949 2.877665 14 H 4.350232 2.494243 5.625311 2.122669 3.513106 15 H 5.595340 5.603126 2.519189 3.511235 2.134474 16 H 5.559235 5.030864 3.799717 2.815431 2.131252 17 S 3.515783 2.473082 3.545187 2.711991 3.092019 18 O 3.812569 3.542508 2.024730 2.843518 2.374114 19 O 3.513047 2.576319 4.700845 3.779950 4.386344 11 12 13 14 15 11 C 0.000000 12 C 3.093161 0.000000 13 H 1.076454 2.956968 0.000000 14 H 1.084422 4.168643 1.800628 0.000000 15 H 4.167773 1.076711 3.993650 5.243034 0.000000 16 H 2.888188 1.086179 2.396403 3.933209 1.814616 17 S 3.711331 4.343957 4.558181 4.039167 4.959492 18 O 4.073373 3.454795 4.712120 4.743306 3.784448 19 O 4.647501 5.692722 5.611536 4.683291 6.325417 16 17 18 19 16 H 0.000000 17 S 5.019852 0.000000 18 O 4.360630 1.603741 0.000000 19 O 6.343716 1.449925 2.832487 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091901 1.457966 1.303180 2 6 0 -0.583254 1.451556 -0.109732 3 6 0 0.428914 -0.821434 0.714357 4 6 0 0.414293 0.279666 1.714284 5 1 0 -0.145330 2.356313 1.900866 6 1 0 0.850589 0.104871 2.690518 7 1 0 0.934795 -1.732692 1.101355 8 1 0 -0.932267 2.416697 -0.515434 9 6 0 -0.957536 -1.023925 0.149555 10 6 0 -1.556830 0.277425 -0.255213 11 6 0 -1.524971 -2.234725 0.076026 12 6 0 -2.831865 0.480890 -0.620470 13 1 0 -2.484450 -2.444431 -0.364626 14 1 0 -1.036925 -3.121503 0.465137 15 1 0 -3.222899 1.443051 -0.904450 16 1 0 -3.559560 -0.324155 -0.666804 17 16 0 1.457647 -0.190394 -0.759848 18 8 0 0.546380 1.111790 -0.974077 19 8 0 2.765195 -0.468836 -0.198538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6374739 0.9792099 0.8514953 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 350.8540743986 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= 0.999751 -0.011218 -0.006900 0.018000 Ang= -2.56 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) = -0.220262797857E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004591944 0.000965434 0.001351117 2 6 0.001890588 0.005510311 -0.000402999 3 6 0.000421837 0.006500115 0.011272855 4 6 -0.001713944 -0.001801401 -0.005737205 5 1 0.001308610 -0.000186312 -0.000276963 6 1 -0.000377216 0.000681461 0.000390034 7 1 0.003384036 -0.001788370 0.003190837 8 1 0.000151008 -0.000285181 0.000842866 9 6 -0.002092542 0.000256241 -0.001851003 10 6 0.007505492 -0.006019695 0.009805096 11 6 -0.002463256 -0.003010587 -0.005315165 12 6 -0.005155980 0.011172287 -0.005370228 13 1 -0.000291079 -0.002237552 0.000856763 14 1 0.002017396 -0.000563811 -0.000245205 15 1 -0.000009280 -0.001279536 0.000768471 16 1 -0.000014465 -0.001841854 -0.001929643 17 16 -0.005912932 0.022955792 0.011092253 18 8 0.006201243 -0.020781458 -0.008199813 19 8 -0.000257572 -0.008245883 -0.010242068 ------------------------------------------------------------------- Cartesian Forces: Max 0.022955792 RMS 0.006113103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014441656 RMS 0.003251306 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -4.57D-03 DEPred=-3.12D-03 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 5.0454D+00 1.2438D+00 Trust test= 1.47D+00 RLast= 4.15D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00559 0.00660 0.01016 0.01221 0.01434 Eigenvalues --- 0.01526 0.01881 0.02102 0.02888 0.02922 Eigenvalues --- 0.03021 0.04051 0.04659 0.05129 0.07544 Eigenvalues --- 0.07907 0.08022 0.09085 0.10832 0.12442 Eigenvalues --- 0.13143 0.15817 0.15887 0.16003 0.16006 Eigenvalues --- 0.16027 0.16244 0.18893 0.20154 0.22909 Eigenvalues --- 0.24388 0.25687 0.27418 0.27955 0.28226 Eigenvalues --- 0.31026 0.31195 0.31522 0.31582 0.32318 Eigenvalues --- 0.34649 0.37212 0.37232 0.37333 0.37600 Eigenvalues --- 0.39705 0.53589 0.57261 0.61676 0.68731 Eigenvalues --- 0.76700 RFO step: Lambda=-1.00689141D-02 EMin= 5.59323828D-03 Quartic linear search produced a step of 1.41240. Iteration 1 RMS(Cart)= 0.07769319 RMS(Int)= 0.03100371 Iteration 2 RMS(Cart)= 0.03994965 RMS(Int)= 0.00367432 Iteration 3 RMS(Cart)= 0.00296387 RMS(Int)= 0.00193616 Iteration 4 RMS(Cart)= 0.00000428 RMS(Int)= 0.00193615 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00193615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82689 0.00332 0.00407 0.01414 0.01893 2.84582 R2 2.54491 0.00053 0.00337 0.00102 0.00348 2.54839 R3 2.04153 -0.00061 -0.00028 -0.00285 -0.00313 2.03839 R4 2.08547 0.00017 -0.00285 -0.00071 -0.00356 2.08191 R5 2.89541 0.00182 0.01349 0.00630 0.01950 2.91491 R6 2.76353 0.00003 0.00149 0.00135 0.00358 2.76711 R7 2.81086 0.00242 0.01245 0.01077 0.02174 2.83260 R8 2.10098 -0.00290 0.00731 -0.01131 -0.00400 2.09698 R9 2.85483 -0.00379 0.00481 -0.01507 -0.00925 2.84558 R10 3.60030 0.00302 -0.03624 -0.00405 -0.04083 3.55948 R11 2.04749 0.00058 -0.00100 0.00226 0.00126 2.04875 R12 2.81341 -0.00163 -0.00761 -0.00733 -0.01408 2.79933 R13 2.53070 -0.00727 -0.00431 -0.01138 -0.01569 2.51501 R14 2.53570 -0.01102 -0.00287 -0.02161 -0.02448 2.51123 R15 2.03420 0.00054 -0.00410 0.00248 -0.00162 2.03258 R16 2.04926 -0.00136 0.00499 -0.00328 0.00171 2.05097 R17 2.03469 0.00114 -0.00071 0.00602 0.00531 2.04000 R18 2.05258 -0.00237 -0.00106 -0.00883 -0.00989 2.04269 R19 3.03063 0.01444 0.00148 0.04080 0.04225 3.07288 R20 2.73996 0.00162 0.02242 0.00791 0.03032 2.77028 A1 1.99110 0.00042 -0.00099 0.00964 0.00913 2.00023 A2 2.10582 -0.00145 0.00742 -0.01444 -0.00750 2.09832 A3 2.18617 0.00105 -0.00655 0.00456 -0.00253 2.18364 A4 2.03460 0.00059 0.00765 -0.00444 0.00206 2.03666 A5 1.87724 -0.00081 -0.00182 0.01221 0.01060 1.88784 A6 1.88128 0.00219 0.01487 0.00406 0.01924 1.90053 A7 2.02008 0.00002 -0.00197 -0.01627 -0.01734 2.00274 A8 1.80308 -0.00217 -0.00268 0.00273 0.00015 1.80323 A9 1.83037 0.00036 -0.01721 0.00331 -0.01481 1.81556 A10 1.95759 0.00020 -0.01810 0.01088 -0.00640 1.95119 A11 1.91934 0.00034 -0.00289 0.02105 0.01837 1.93771 A12 1.85489 -0.00144 -0.01780 -0.04689 -0.06496 1.78993 A13 2.02402 0.00067 -0.00086 -0.00792 -0.00945 2.01457 A14 1.87039 0.00121 0.01778 0.04415 0.06281 1.93320 A15 1.82415 -0.00127 0.02469 -0.02790 -0.00479 1.81936 A16 2.03328 0.00076 -0.00157 0.00582 0.00272 2.03600 A17 2.17433 0.00027 0.00006 0.00342 0.00404 2.17837 A18 2.07410 -0.00093 0.00035 -0.00844 -0.00748 2.06662 A19 1.93254 0.00296 -0.00229 0.02495 0.02263 1.95518 A20 2.13008 0.00327 0.00277 0.01468 0.01684 2.14692 A21 2.22032 -0.00625 0.00015 -0.03909 -0.03953 2.18080 A22 1.96951 0.00006 0.00385 -0.00253 -0.00041 1.96910 A23 2.10998 0.00340 -0.01280 0.01554 0.00239 2.11236 A24 2.20067 -0.00345 0.01127 -0.00994 0.00098 2.20165 A25 2.18497 -0.00313 0.00633 -0.02267 -0.01637 2.16861 A26 2.12816 0.00261 -0.00213 0.02202 0.01986 2.14802 A27 1.97004 0.00053 -0.00416 0.00068 -0.00350 1.96654 A28 2.15602 -0.00004 -0.00316 -0.00030 -0.00350 2.15252 A29 2.13629 0.00110 -0.00381 0.01028 0.00642 2.14271 A30 1.99079 -0.00107 0.00712 -0.00991 -0.00284 1.98795 A31 1.63633 0.00175 0.01192 0.05227 0.06290 1.69923 A32 1.69489 0.00927 0.00004 0.11751 0.12910 1.82399 A33 2.37468 -0.00752 -0.21288 -0.11259 -0.32785 2.04683 A34 2.15150 -0.00575 -0.01103 -0.06375 -0.07786 2.07364 D1 -3.05912 -0.00181 -0.00925 -0.02792 -0.03590 -3.09502 D2 0.92227 -0.00159 -0.01139 -0.01263 -0.02321 0.89905 D3 -1.04293 -0.00266 0.00221 -0.02423 -0.02061 -1.06354 D4 0.06845 -0.00067 -0.02240 -0.04543 -0.06731 0.00114 D5 -2.23335 -0.00045 -0.02453 -0.03013 -0.05463 -2.28798 D6 2.08464 -0.00152 -0.01093 -0.04173 -0.05202 2.03261 D7 0.01693 -0.00100 0.01613 -0.02484 -0.00853 0.00840 D8 3.09926 0.00100 -0.01179 -0.00929 -0.02176 3.07750 D9 -3.10989 -0.00218 0.02993 -0.00623 0.02469 -3.08520 D10 -0.02756 -0.00018 0.00201 0.00933 0.01146 -0.01609 D11 -0.96212 0.00091 -0.00545 0.02322 0.01787 -0.94425 D12 2.10089 0.00093 0.02213 0.06254 0.08457 2.18547 D13 3.01138 0.00081 -0.01280 0.03210 0.02009 3.03147 D14 -0.20880 0.00084 0.01478 0.07142 0.08680 -0.12200 D15 1.03727 0.00321 0.00256 0.03472 0.03731 1.07458 D16 -2.18290 0.00324 0.03014 0.07404 0.10402 -2.07889 D17 0.92843 -0.00085 -0.07390 -0.00049 -0.07030 0.85812 D18 3.09202 -0.00024 -0.05911 -0.00214 -0.05794 3.03408 D19 -1.06813 -0.00105 -0.07032 -0.01772 -0.08363 -1.15177 D20 3.06063 0.00178 0.00404 0.04276 0.04640 3.10703 D21 -0.02527 -0.00013 0.03028 0.02776 0.05836 0.03310 D22 -0.94279 0.00315 -0.01491 0.05886 0.04377 -0.89902 D23 2.25449 0.00123 0.01133 0.04385 0.05574 2.31023 D24 1.02205 0.00109 0.00330 0.01212 0.01328 1.03533 D25 -2.06385 -0.00082 0.02954 -0.00288 0.02524 -2.03860 D26 0.83633 -0.00272 0.00024 -0.04125 -0.04088 0.79546 D27 -2.28334 -0.00191 -0.02131 -0.06520 -0.08759 -2.37093 D28 3.08022 -0.00156 -0.02870 -0.01355 -0.04124 3.03898 D29 -0.03946 -0.00075 -0.05025 -0.03750 -0.08794 -0.12741 D30 -1.14831 -0.00056 0.00938 0.01772 0.02838 -1.11993 D31 2.01520 0.00025 -0.01217 -0.00624 -0.01832 1.99687 D32 -0.97791 -0.00106 -0.05372 -0.01420 -0.07039 -1.04830 D33 1.41913 -0.00624 -0.27187 -0.09000 -0.36063 1.05850 D34 -3.07401 -0.00116 -0.03252 -0.02502 -0.05859 -3.13261 D35 -0.67698 -0.00634 -0.25067 -0.10083 -0.34883 -1.02581 D36 1.05197 -0.00188 -0.05328 -0.02342 -0.07866 0.97332 D37 -2.83418 -0.00706 -0.27143 -0.09923 -0.36889 3.08011 D38 0.08554 0.00128 0.00621 0.00830 0.01501 0.10055 D39 -2.97260 0.00087 -0.02144 -0.03486 -0.05584 -3.02844 D40 -3.07939 0.00057 0.02922 0.03470 0.06370 -3.01568 D41 0.14566 0.00016 0.00156 -0.00846 -0.00715 0.13851 D42 -3.07987 -0.00166 0.02974 -0.02333 0.00609 -3.07378 D43 0.05592 -0.00149 0.03575 -0.01715 0.01828 0.07421 D44 0.08747 -0.00086 0.00447 -0.05247 -0.04769 0.03978 D45 -3.05993 -0.00069 0.01048 -0.04629 -0.03549 -3.09542 D46 0.08754 -0.00082 0.03600 -0.02558 0.01048 0.09801 D47 -3.06852 -0.00065 0.04690 -0.01965 0.02730 -3.04121 D48 3.13949 -0.00057 0.06676 0.01986 0.08656 -3.05713 D49 -0.01657 -0.00039 0.07766 0.02579 0.10339 0.08683 D50 0.04573 0.00167 0.08732 0.01373 0.09899 0.14472 D51 -1.77451 -0.01144 0.15824 -0.17951 -0.00995 -1.78447 Item Value Threshold Converged? Maximum Force 0.014442 0.000450 NO RMS Force 0.003251 0.000300 NO Maximum Displacement 0.837800 0.001800 NO RMS Displacement 0.108807 0.001200 NO Predicted change in Energy=-1.072640D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900544 0.357141 -0.367805 2 6 0 -0.408727 0.236349 -0.534402 3 6 0 -1.315634 2.706577 -0.237098 4 6 0 -2.347677 1.619801 -0.211753 5 1 0 -2.525674 -0.520304 -0.421018 6 1 0 -3.391773 1.901680 -0.135612 7 1 0 -1.773836 3.712289 -0.137252 8 1 0 -0.010718 -0.775844 -0.709889 9 6 0 -0.194063 2.408932 0.722575 10 6 0 0.267791 1.005242 0.619050 11 6 0 0.325301 3.324337 1.537159 12 6 0 1.153644 0.411078 1.411620 13 1 0 1.164699 3.150183 2.186768 14 1 0 -0.064190 4.334103 1.618396 15 1 0 1.514642 -0.593327 1.249700 16 1 0 1.576725 0.893626 2.281442 17 16 0 -0.537927 2.493091 -1.939308 18 8 0 -0.004777 0.970493 -1.735237 19 8 0 -1.645855 2.696872 -2.877411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505942 0.000000 3 C 2.424676 2.648187 0.000000 4 C 1.348552 2.403657 1.498945 0.000000 5 H 1.078670 2.250965 3.451201 2.157667 0.000000 6 H 2.159463 3.439610 2.229016 1.084154 2.587970 7 H 3.365446 3.755451 1.109674 2.171025 4.308205 8 H 2.229824 1.101699 3.748812 3.383583 2.544356 9 C 2.882855 2.519165 1.505817 2.476641 3.914670 10 C 2.468925 1.542506 2.476845 2.812221 3.348504 11 C 4.169836 3.790229 2.494451 3.620628 5.171440 12 C 3.535155 2.501707 3.752988 4.044205 4.214667 13 H 4.870590 4.286125 3.496278 4.520150 5.821673 14 H 4.809721 4.641641 2.767275 3.991390 5.812348 15 H 3.896564 2.751497 4.594605 4.685221 4.372732 16 H 4.404285 3.507565 4.242119 4.705771 5.111963 17 S 2.981381 2.661454 1.883593 2.649958 3.916235 18 O 2.416610 1.464291 2.641354 2.869109 3.210074 19 O 3.440542 3.615847 2.660901 2.959454 4.142242 6 7 8 9 10 6 H 0.000000 7 H 2.428174 0.000000 8 H 4.350914 4.855907 0.000000 9 C 3.349498 2.221199 3.496909 0.000000 10 C 3.842593 3.473951 2.239624 1.481341 0.000000 11 C 4.317263 2.713031 4.687603 1.330884 2.494881 12 C 5.027587 4.676231 2.695426 2.506495 1.328884 13 H 5.264375 3.788406 5.018558 2.130621 2.804096 14 H 4.479513 2.528210 5.615633 2.127356 3.491449 15 H 5.676007 5.592500 2.489985 3.494438 2.123154 16 H 5.616431 5.002120 3.775602 2.803910 2.118800 17 S 3.427466 2.502264 3.532047 2.685321 3.067258 18 O 3.859747 3.633259 2.025109 2.854081 2.370267 19 O 3.346344 2.925051 4.408127 3.892366 4.329999 11 12 13 14 15 11 C 0.000000 12 C 3.031335 0.000000 13 H 1.075597 2.846696 0.000000 14 H 1.085324 4.112906 1.798577 0.000000 15 H 4.104298 1.079522 3.874846 5.187313 0.000000 16 H 2.833439 1.080945 2.295818 3.868993 1.810905 17 S 3.677221 4.292424 4.511675 4.033734 4.889662 18 O 4.044516 3.399646 4.636900 4.750185 3.696487 19 O 4.875202 5.608728 5.809528 5.039293 6.152008 16 17 18 19 16 H 0.000000 17 S 4.984453 0.000000 18 O 4.317495 1.626099 0.000000 19 O 6.344327 1.465970 2.641606 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184694 1.359071 1.337659 2 6 0 -0.403340 1.466714 -0.044546 3 6 0 0.333161 -0.970782 0.682831 4 6 0 0.549937 0.111611 1.696869 5 1 0 0.324501 2.243799 1.938691 6 1 0 1.040933 -0.145393 2.628674 7 1 0 0.692975 -1.955099 1.047561 8 1 0 -0.671821 2.477545 -0.390784 9 6 0 -1.080691 -0.950611 0.165043 10 6 0 -1.529765 0.420499 -0.170754 11 6 0 -1.810927 -2.052067 0.007559 12 6 0 -2.757761 0.776391 -0.533108 13 1 0 -2.799513 -2.067586 -0.415959 14 1 0 -1.466686 -3.038120 0.302730 15 1 0 -3.018602 1.777632 -0.841083 16 1 0 -3.588358 0.084692 -0.543237 17 16 0 1.369019 -0.379499 -0.775012 18 8 0 0.597127 1.030470 -1.020714 19 8 0 2.736676 -0.314275 -0.251249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6802986 0.9810684 0.8640799 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.5552153488 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= 0.998675 -0.019166 -0.014882 0.045371 Ang= -5.90 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) = -0.311185131958E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002022086 0.006169073 -0.000904194 2 6 0.002244225 0.008849339 0.003244076 3 6 -0.008536816 -0.003285723 0.003855689 4 6 0.002385652 -0.002652535 -0.001301507 5 1 0.000967979 -0.000994212 0.000445334 6 1 0.000120628 -0.000043064 0.000876904 7 1 0.004147394 -0.001517274 0.000655814 8 1 -0.000737180 -0.001387166 0.000059786 9 6 -0.005095175 -0.003054516 -0.006230174 10 6 -0.004603887 -0.005935216 -0.007662488 11 6 -0.000978857 0.007737649 0.002476683 12 6 0.002808112 -0.000358864 0.003789884 13 1 0.001057971 -0.001211519 0.002076163 14 1 0.001650298 -0.001362893 -0.000775423 15 1 -0.000537711 -0.001451424 0.001760270 16 1 0.002707619 -0.000115614 -0.000153296 17 16 -0.007967903 0.026194677 -0.010105693 18 8 0.002656395 -0.021937710 0.003174476 19 8 0.005689170 -0.003643010 0.004717696 ------------------------------------------------------------------- Cartesian Forces: Max 0.026194677 RMS 0.005918600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018494159 RMS 0.002715655 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -9.09D-03 DEPred=-1.07D-02 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 8.27D-01 DXNew= 5.0454D+00 2.4825D+00 Trust test= 8.48D-01 RLast= 8.27D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00628 0.00903 0.01012 0.01281 0.01451 Eigenvalues --- 0.01521 0.01846 0.02289 0.02886 0.02906 Eigenvalues --- 0.03022 0.03985 0.04642 0.05098 0.06960 Eigenvalues --- 0.07945 0.08116 0.09900 0.10695 0.12557 Eigenvalues --- 0.13342 0.15700 0.15880 0.15968 0.16001 Eigenvalues --- 0.16019 0.16260 0.18704 0.20645 0.23030 Eigenvalues --- 0.24340 0.25701 0.27450 0.27933 0.28212 Eigenvalues --- 0.30846 0.31187 0.31521 0.31570 0.32151 Eigenvalues --- 0.34724 0.37160 0.37231 0.37383 0.37602 Eigenvalues --- 0.38940 0.53381 0.57505 0.60293 0.72507 Eigenvalues --- 0.76822 RFO step: Lambda=-2.88160386D-03 EMin= 6.27860259D-03 Quartic linear search produced a step of 0.06343. Iteration 1 RMS(Cart)= 0.02695516 RMS(Int)= 0.00101415 Iteration 2 RMS(Cart)= 0.00098967 RMS(Int)= 0.00015921 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00015921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84582 -0.00294 0.00120 -0.01124 -0.01006 2.83576 R2 2.54839 -0.00342 0.00022 -0.00572 -0.00556 2.54284 R3 2.03839 0.00023 -0.00020 -0.00113 -0.00132 2.03707 R4 2.08191 0.00100 -0.00023 0.00206 0.00183 2.08374 R5 2.91491 -0.00521 0.00124 -0.01691 -0.01561 2.89931 R6 2.76711 -0.00280 0.00023 -0.00589 -0.00573 2.76138 R7 2.83260 -0.00237 0.00138 -0.00609 -0.00474 2.82786 R8 2.09698 -0.00303 -0.00025 -0.00843 -0.00868 2.08830 R9 2.84558 -0.00177 -0.00059 -0.00416 -0.00481 2.84077 R10 3.55948 0.00268 -0.00259 0.02345 0.02095 3.58042 R11 2.04875 -0.00007 0.00008 -0.00145 -0.00137 2.04738 R12 2.79933 0.00363 -0.00089 -0.00091 -0.00177 2.79756 R13 2.51501 0.00654 -0.00100 0.00769 0.00669 2.52170 R14 2.51123 0.00740 -0.00155 0.00952 0.00797 2.51920 R15 2.03258 0.00228 -0.00010 0.00548 0.00538 2.03797 R16 2.05097 -0.00192 0.00011 -0.00389 -0.00378 2.04719 R17 2.04000 0.00091 0.00034 0.00307 0.00340 2.04341 R18 2.04269 0.00088 -0.00063 0.00209 0.00146 2.04415 R19 3.07288 0.01849 0.00268 0.03926 0.04197 3.11485 R20 2.77028 -0.00783 0.00192 -0.00943 -0.00751 2.76277 A1 2.00023 0.00281 0.00058 0.00380 0.00430 2.00454 A2 2.09832 -0.00266 -0.00048 -0.00940 -0.00985 2.08847 A3 2.18364 -0.00010 -0.00016 0.00558 0.00544 2.18907 A4 2.03666 -0.00019 0.00013 -0.01205 -0.01196 2.02470 A5 1.88784 -0.00069 0.00067 0.00537 0.00609 1.89394 A6 1.90053 -0.00014 0.00122 0.00138 0.00263 1.90316 A7 2.00274 0.00003 -0.00110 -0.00230 -0.00344 1.99930 A8 1.80323 -0.00092 0.00001 -0.00025 -0.00021 1.80302 A9 1.81556 0.00223 -0.00094 0.01047 0.00930 1.82486 A10 1.95119 0.00182 -0.00041 0.01184 0.01152 1.96270 A11 1.93771 -0.00203 0.00117 0.00678 0.00788 1.94559 A12 1.78993 0.00244 -0.00412 0.00764 0.00346 1.79339 A13 2.01457 -0.00041 -0.00060 -0.01589 -0.01652 1.99805 A14 1.93320 -0.00206 0.00398 -0.00204 0.00175 1.93495 A15 1.81936 0.00042 -0.00030 -0.00707 -0.00729 1.81207 A16 2.03600 -0.00005 0.00017 -0.00618 -0.00610 2.02990 A17 2.17837 0.00017 0.00026 0.00449 0.00476 2.18313 A18 2.06662 -0.00007 -0.00047 0.00247 0.00201 2.06863 A19 1.95518 0.00179 0.00144 0.00752 0.00882 1.96400 A20 2.14692 -0.00135 0.00107 -0.00434 -0.00326 2.14367 A21 2.18080 -0.00042 -0.00251 -0.00330 -0.00578 2.17502 A22 1.96910 -0.00161 -0.00003 -0.01221 -0.01240 1.95671 A23 2.11236 0.00243 0.00015 0.01046 0.01034 2.12271 A24 2.20165 -0.00082 0.00006 0.00209 0.00189 2.20354 A25 2.16861 -0.00093 -0.00104 -0.00305 -0.00409 2.16451 A26 2.14802 0.00081 0.00126 0.00613 0.00739 2.15541 A27 1.96654 0.00013 -0.00022 -0.00308 -0.00330 1.96324 A28 2.15252 0.00033 -0.00022 0.00285 0.00262 2.15514 A29 2.14271 0.00140 0.00041 0.00920 0.00961 2.15232 A30 1.98795 -0.00173 -0.00018 -0.01204 -0.01223 1.97573 A31 1.69923 -0.00451 0.00399 -0.02086 -0.01705 1.68218 A32 1.82399 0.00075 0.00819 -0.00832 -0.00105 1.82294 A33 2.04683 -0.00116 -0.02080 -0.05885 -0.07995 1.96688 A34 2.07364 -0.00043 -0.00494 0.00305 -0.00185 2.07180 D1 -3.09502 -0.00027 -0.00228 0.00199 -0.00022 -3.09524 D2 0.89905 0.00052 -0.00147 0.01068 0.00927 0.90832 D3 -1.06354 -0.00166 -0.00131 -0.00494 -0.00609 -1.06963 D4 0.00114 0.00079 -0.00427 0.00165 -0.00258 -0.00145 D5 -2.28798 0.00158 -0.00347 0.01034 0.00690 -2.28107 D6 2.03261 -0.00061 -0.00330 -0.00528 -0.00845 2.02416 D7 0.00840 0.00087 -0.00054 -0.00523 -0.00570 0.00270 D8 3.07750 0.00178 -0.00138 0.00767 0.00627 3.08377 D9 -3.08520 -0.00018 0.00157 -0.00442 -0.00272 -3.08792 D10 -0.01609 0.00074 0.00073 0.00848 0.00925 -0.00684 D11 -0.94425 0.00085 0.00113 -0.01285 -0.01169 -0.95595 D12 2.18547 0.00023 0.00536 0.01656 0.02189 2.20736 D13 3.03147 0.00173 0.00127 0.00103 0.00235 3.03382 D14 -0.12200 0.00111 0.00551 0.03045 0.03594 -0.08606 D15 1.07458 0.00147 0.00237 -0.00388 -0.00139 1.07319 D16 -2.07889 0.00085 0.00660 0.02553 0.03220 -2.04669 D17 0.85812 0.00051 -0.00446 0.00941 0.00500 0.86312 D18 3.03408 -0.00032 -0.00368 -0.00424 -0.00785 3.02624 D19 -1.15177 0.00025 -0.00531 -0.00253 -0.00784 -1.15961 D20 3.10703 0.00143 0.00294 0.02172 0.02455 3.13158 D21 0.03310 0.00057 0.00370 0.00956 0.01325 0.04635 D22 -0.89902 0.00068 0.00278 0.01576 0.01843 -0.88059 D23 2.31023 -0.00018 0.00354 0.00360 0.00714 2.31736 D24 1.03533 0.00159 0.00084 0.01411 0.01490 1.05023 D25 -2.03860 0.00073 0.00160 0.00196 0.00360 -2.03500 D26 0.79546 -0.00095 -0.00259 -0.01852 -0.02119 0.77427 D27 -2.37093 0.00012 -0.00556 -0.02357 -0.02923 -2.40015 D28 3.03898 -0.00060 -0.00262 -0.00948 -0.01225 3.02672 D29 -0.12741 0.00047 -0.00558 -0.01452 -0.02029 -0.14769 D30 -1.11993 -0.00313 0.00180 -0.02651 -0.02468 -1.14461 D31 1.99687 -0.00206 -0.00116 -0.03155 -0.03272 1.96415 D32 -1.04830 0.00200 -0.00447 0.00056 -0.00426 -1.05256 D33 1.05850 -0.00072 -0.02288 -0.07321 -0.09609 0.96241 D34 -3.13261 -0.00053 -0.00372 -0.01660 -0.02055 3.13003 D35 -1.02581 -0.00325 -0.02213 -0.09036 -0.11238 -1.13819 D36 0.97332 0.00088 -0.00499 0.00835 0.00300 0.97632 D37 3.08011 -0.00184 -0.02340 -0.06542 -0.08883 2.99128 D38 0.10055 0.00047 0.00095 0.01891 0.01979 0.12034 D39 -3.02844 0.00110 -0.00354 -0.01236 -0.01574 -3.04418 D40 -3.01568 -0.00061 0.00404 0.02409 0.02795 -2.98774 D41 0.13851 0.00002 -0.00045 -0.00719 -0.00758 0.13093 D42 -3.07378 -0.00163 0.00039 -0.03163 -0.03133 -3.10511 D43 0.07421 -0.00163 0.00116 -0.03154 -0.03046 0.04375 D44 0.03978 -0.00039 -0.00303 -0.03719 -0.04014 -0.00036 D45 -3.09542 -0.00040 -0.00225 -0.03709 -0.03926 -3.13469 D46 0.09801 -0.00127 0.00066 -0.07752 -0.07695 0.02106 D47 -3.04121 -0.00142 0.00173 -0.08202 -0.08038 -3.12160 D48 -3.05713 -0.00198 0.00549 -0.04404 -0.03845 -3.09558 D49 0.08683 -0.00213 0.00656 -0.04854 -0.04188 0.04494 D50 0.14472 -0.00242 0.00628 -0.01024 -0.00378 0.14093 D51 -1.78447 -0.00022 -0.00063 0.03149 0.03006 -1.75441 Item Value Threshold Converged? Maximum Force 0.018494 0.000450 NO RMS Force 0.002716 0.000300 NO Maximum Displacement 0.152352 0.001800 NO RMS Displacement 0.026948 0.001200 NO Predicted change in Energy=-1.618636D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900237 0.367179 -0.383162 2 6 0 -0.411467 0.253536 -0.533170 3 6 0 -1.329506 2.708932 -0.224745 4 6 0 -2.358471 1.622397 -0.224665 5 1 0 -2.512419 -0.517391 -0.452350 6 1 0 -3.403417 1.899442 -0.152891 7 1 0 -1.775322 3.712456 -0.100691 8 1 0 -0.019420 -0.761851 -0.709703 9 6 0 -0.207031 2.403924 0.727543 10 6 0 0.253843 1.000460 0.630180 11 6 0 0.326911 3.322965 1.534364 12 6 0 1.156519 0.410928 1.414263 13 1 0 1.153187 3.133658 2.201054 14 1 0 -0.029157 4.344275 1.595467 15 1 0 1.491058 -0.608155 1.277099 16 1 0 1.629094 0.905445 2.252263 17 16 0 -0.533382 2.530920 -1.934805 18 8 0 0.004845 0.986949 -1.726511 19 8 0 -1.654223 2.616251 -2.869615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500618 0.000000 3 C 2.415500 2.639487 0.000000 4 C 1.345612 2.399955 1.496438 0.000000 5 H 1.077969 2.239388 3.443872 2.157368 0.000000 6 H 2.158796 3.435896 2.227453 1.083428 2.593190 7 H 3.359504 3.743162 1.105079 2.173425 4.307967 8 H 2.217840 1.102668 3.741370 3.375065 2.518141 9 C 2.872097 2.501072 1.503273 2.479148 3.903977 10 C 2.463325 1.534249 2.481284 2.818112 3.335858 11 C 4.168185 3.773764 2.493034 3.632821 5.172733 12 C 3.546324 2.505165 3.761315 4.063115 4.219849 13 H 4.863638 4.268399 3.496950 4.527667 5.814412 14 H 4.820083 4.627246 2.770997 4.018358 5.830604 15 H 3.899824 2.763908 4.605886 4.695693 4.362002 16 H 4.437496 3.513902 4.259277 4.748670 5.146991 17 S 2.992935 2.676923 1.894678 2.661003 3.925106 18 O 2.412062 1.461258 2.645944 2.871341 3.197366 19 O 3.361740 3.547652 2.666340 2.911952 4.049615 6 7 8 9 10 6 H 0.000000 7 H 2.437301 0.000000 8 H 4.340963 4.844947 0.000000 9 C 3.353587 2.204033 3.481811 0.000000 10 C 3.846677 3.465054 2.230628 1.480404 0.000000 11 C 4.334581 2.691559 4.673490 1.334426 2.493374 12 C 5.046252 4.668068 2.696197 2.510555 1.333101 13 H 5.275129 3.769509 5.002250 2.133997 2.797677 14 H 4.518804 2.515002 5.602359 2.133048 3.491842 15 H 5.682323 5.588848 2.500509 3.501163 2.129988 16 H 5.665594 5.000574 3.777660 2.818078 2.128730 17 S 3.436725 2.510461 3.550686 2.685280 3.088880 18 O 3.863311 3.638773 2.023065 2.841671 2.369848 19 O 3.309695 2.980482 4.330055 3.883167 4.301170 11 12 13 14 15 11 C 0.000000 12 C 3.030286 0.000000 13 H 1.078445 2.834133 0.000000 14 H 1.083325 4.112163 1.797294 0.000000 15 H 4.107935 1.081324 3.868981 5.190277 0.000000 16 H 2.838215 1.081719 2.279045 3.873852 1.805819 17 S 3.660953 4.308873 4.507010 4.000665 4.926305 18 O 4.024178 3.394499 4.620911 4.723170 3.711450 19 O 4.880509 5.578112 5.819016 5.056072 6.122485 16 17 18 19 16 H 0.000000 17 S 4.984978 0.000000 18 O 4.298310 1.648308 0.000000 19 O 6.319862 1.461997 2.591103 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217220 1.362799 1.317170 2 6 0 -0.386901 1.455705 -0.053326 3 6 0 0.324896 -0.970845 0.703045 4 6 0 0.575131 0.121749 1.694483 5 1 0 0.372861 2.260373 1.893499 6 1 0 1.070997 -0.127557 2.624956 7 1 0 0.651047 -1.959640 1.073328 8 1 0 -0.645395 2.470032 -0.400021 9 6 0 -1.086681 -0.933377 0.187412 10 6 0 -1.530471 0.437624 -0.151706 11 6 0 -1.826252 -2.031941 0.023444 12 6 0 -2.756729 0.798280 -0.530357 13 1 0 -2.828377 -2.030687 -0.375038 14 1 0 -1.485170 -3.026653 0.283836 15 1 0 -3.022274 1.809134 -0.807705 16 1 0 -3.586859 0.107473 -0.591890 17 16 0 1.365155 -0.431060 -0.785679 18 8 0 0.593310 1.003322 -1.038116 19 8 0 2.712867 -0.259008 -0.245769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6840054 0.9824308 0.8674987 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8413985732 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= 0.999979 0.004946 -0.002553 0.003418 Ang= 0.75 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) = -0.329143198932E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9990 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 -0.001443996 0.003047600 -0.001024457 2 6 0.003430583 0.004822961 0.000939729 3 6 -0.003872723 -0.000977801 -0.000459875 4 6 0.001397633 -0.000433663 0.000040985 5 1 -0.000219557 -0.001192022 0.000469970 6 1 -0.000201777 0.000016389 0.000544674 7 1 0.002017796 -0.000004458 -0.000065235 8 1 0.000031121 -0.001580433 -0.000660079 9 6 -0.000997062 0.000812478 -0.001241106 10 6 0.001898197 -0.005171002 -0.002956235 11 6 -0.000953132 0.004182300 0.001111005 12 6 -0.000198500 0.000878275 0.000933742 13 1 0.000413767 -0.000868771 0.000650409 14 1 0.000527263 -0.001283444 -0.000380846 15 1 -0.000514429 -0.000121886 0.000579689 16 1 0.000505240 -0.000137963 -0.000137511 17 16 -0.009689571 0.012800925 -0.000930044 18 8 0.004465476 -0.015659489 0.002216252 19 8 0.003403671 0.000870006 0.000368933 ------------------------------------------------------------------- Cartesian Forces: Max 0.015659489 RMS 0.003466050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013502633 RMS 0.001639737 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.80D-03 DEPred=-1.62D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 5.0454D+00 8.1130D-01 Trust test= 1.11D+00 RLast= 2.70D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00999 0.01104 0.01418 0.01523 Eigenvalues --- 0.01552 0.01874 0.02181 0.02820 0.02890 Eigenvalues --- 0.03044 0.03734 0.04697 0.05085 0.06615 Eigenvalues --- 0.07885 0.07941 0.10222 0.10894 0.12666 Eigenvalues --- 0.13400 0.15566 0.15887 0.15952 0.15998 Eigenvalues --- 0.16008 0.16260 0.18625 0.19858 0.23042 Eigenvalues --- 0.24339 0.25912 0.26866 0.27941 0.28163 Eigenvalues --- 0.30449 0.31181 0.31325 0.31592 0.31652 Eigenvalues --- 0.34074 0.36899 0.37232 0.37255 0.37612 Eigenvalues --- 0.38138 0.50659 0.56973 0.58562 0.66659 Eigenvalues --- 0.76784 RFO step: Lambda=-1.56126631D-03 EMin= 6.34531108D-03 Quartic linear search produced a step of 0.23202. Iteration 1 RMS(Cart)= 0.02598176 RMS(Int)= 0.00066008 Iteration 2 RMS(Cart)= 0.00071967 RMS(Int)= 0.00014239 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00014239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83576 0.00199 -0.00233 0.01543 0.01318 2.84893 R2 2.54284 -0.00014 -0.00129 -0.00262 -0.00379 2.53905 R3 2.03707 0.00107 -0.00031 0.00356 0.00325 2.04032 R4 2.08374 0.00157 0.00042 0.00706 0.00748 2.09122 R5 2.89931 -0.00139 -0.00362 -0.00915 -0.01279 2.88652 R6 2.76138 -0.00253 -0.00133 -0.01049 -0.01189 2.74948 R7 2.82786 -0.00088 -0.00110 -0.00645 -0.00753 2.82033 R8 2.08830 -0.00083 -0.00201 -0.00782 -0.00984 2.07846 R9 2.84077 0.00041 -0.00112 -0.00297 -0.00413 2.83665 R10 3.58042 -0.00133 0.00486 0.01649 0.02137 3.60179 R11 2.04738 0.00023 -0.00032 0.00126 0.00094 2.04832 R12 2.79756 0.00365 -0.00041 0.00918 0.00873 2.80628 R13 2.52170 0.00223 0.00155 0.00184 0.00340 2.52509 R14 2.51920 0.00040 0.00185 -0.00421 -0.00237 2.51683 R15 2.03797 0.00087 0.00125 0.00456 0.00580 2.04377 R16 2.04719 -0.00140 -0.00088 -0.00685 -0.00773 2.03946 R17 2.04341 -0.00012 0.00079 0.00151 0.00230 2.04571 R18 2.04415 0.00005 0.00034 -0.00200 -0.00166 2.04249 R19 3.11485 0.01350 0.00974 0.04108 0.05074 3.16559 R20 2.76277 -0.00279 -0.00174 -0.01282 -0.01457 2.74821 A1 2.00454 0.00124 0.00100 0.00708 0.00802 2.01256 A2 2.08847 -0.00102 -0.00229 -0.01027 -0.01256 2.07590 A3 2.18907 -0.00018 0.00126 0.00371 0.00497 2.19405 A4 2.02470 0.00030 -0.00277 -0.01112 -0.01384 2.01086 A5 1.89394 -0.00088 0.00141 0.00841 0.00981 1.90375 A6 1.90316 0.00008 0.00061 -0.00523 -0.00483 1.89833 A7 1.99930 0.00032 -0.00080 -0.00129 -0.00211 1.99719 A8 1.80302 -0.00080 -0.00005 0.00014 0.00003 1.80305 A9 1.82486 0.00110 0.00216 0.01049 0.01268 1.83754 A10 1.96270 0.00116 0.00267 0.02223 0.02501 1.98771 A11 1.94559 -0.00089 0.00183 0.00716 0.00890 1.95449 A12 1.79339 0.00089 0.00080 0.00498 0.00582 1.79920 A13 1.99805 -0.00040 -0.00383 -0.01423 -0.01835 1.97970 A14 1.93495 -0.00094 0.00041 0.00073 0.00053 1.93548 A15 1.81207 0.00022 -0.00169 -0.02258 -0.02429 1.78778 A16 2.02990 0.00037 -0.00142 -0.00256 -0.00410 2.02580 A17 2.18313 -0.00015 0.00110 0.00238 0.00350 2.18663 A18 2.06863 -0.00020 0.00047 0.00071 0.00120 2.06983 A19 1.96400 0.00088 0.00205 0.01130 0.01332 1.97732 A20 2.14367 -0.00106 -0.00076 -0.00149 -0.00224 2.14143 A21 2.17502 0.00020 -0.00134 -0.00977 -0.01109 2.16392 A22 1.95671 -0.00045 -0.00288 -0.00796 -0.01087 1.94584 A23 2.12271 0.00151 0.00240 0.01518 0.01753 2.14024 A24 2.20354 -0.00105 0.00044 -0.00701 -0.00663 2.19691 A25 2.16451 -0.00076 -0.00095 -0.01325 -0.01421 2.15030 A26 2.15541 0.00022 0.00171 0.00848 0.01018 2.16560 A27 1.96324 0.00054 -0.00077 0.00474 0.00396 1.96720 A28 2.15514 -0.00006 0.00061 -0.00063 -0.00005 2.15509 A29 2.15232 0.00039 0.00223 0.00822 0.01042 2.16274 A30 1.97573 -0.00033 -0.00284 -0.00757 -0.01043 1.96529 A31 1.68218 -0.00078 -0.00396 0.00628 0.00201 1.68419 A32 1.82294 0.00222 -0.00024 0.03330 0.03244 1.85538 A33 1.96688 0.00074 -0.01855 0.03989 0.02085 1.98773 A34 2.07180 -0.00181 -0.00043 -0.01589 -0.01642 2.05538 D1 -3.09524 -0.00022 -0.00005 -0.01077 -0.01088 -3.10612 D2 0.90832 -0.00012 0.00215 -0.00722 -0.00510 0.90322 D3 -1.06963 -0.00100 -0.00141 -0.02124 -0.02267 -1.09230 D4 -0.00145 0.00056 -0.00060 0.00036 -0.00036 -0.00181 D5 -2.28107 0.00065 0.00160 0.00391 0.00542 -2.27565 D6 2.02416 -0.00022 -0.00196 -0.01011 -0.01215 2.01202 D7 0.00270 0.00054 -0.00132 -0.00016 -0.00159 0.00111 D8 3.08377 0.00097 0.00145 0.01038 0.01179 3.09556 D9 -3.08792 -0.00027 -0.00063 -0.01160 -0.01239 -3.10031 D10 -0.00684 0.00017 0.00215 -0.00105 0.00099 -0.00585 D11 -0.95595 0.00081 -0.00271 0.01596 0.01324 -0.94270 D12 2.20736 0.00014 0.00508 0.00645 0.01148 2.21885 D13 3.03382 0.00091 0.00055 0.02490 0.02542 3.05924 D14 -0.08606 0.00023 0.00834 0.01539 0.02366 -0.06240 D15 1.07319 0.00106 -0.00032 0.01903 0.01873 1.09193 D16 -2.04669 0.00039 0.00747 0.00953 0.01698 -2.02971 D17 0.86312 -0.00061 0.00116 0.03113 0.03207 0.89519 D18 3.02624 -0.00067 -0.00182 0.01541 0.01339 3.03962 D19 -1.15961 -0.00019 -0.00182 0.01849 0.01647 -1.14314 D20 3.13158 0.00060 0.00570 0.00916 0.01481 -3.13679 D21 0.04635 0.00019 0.00307 -0.00072 0.00227 0.04862 D22 -0.88059 0.00027 0.00428 0.01490 0.01920 -0.86139 D23 2.31736 -0.00014 0.00166 0.00501 0.00666 2.32402 D24 1.05023 0.00062 0.00346 -0.00561 -0.00219 1.04804 D25 -2.03500 0.00021 0.00084 -0.01549 -0.01473 -2.04973 D26 0.77427 -0.00034 -0.00492 -0.00722 -0.01221 0.76206 D27 -2.40015 0.00033 -0.00678 -0.00588 -0.01271 -2.41286 D28 3.02672 0.00013 -0.00284 0.01804 0.01485 3.04158 D29 -0.14769 0.00080 -0.00471 0.01938 0.01435 -0.13334 D30 -1.14461 -0.00111 -0.00573 -0.00437 -0.01002 -1.15464 D31 1.96415 -0.00043 -0.00759 -0.00303 -0.01052 1.95363 D32 -1.05256 0.00024 -0.00099 0.01841 0.01745 -1.03511 D33 0.96241 0.00131 -0.02230 0.07110 0.04899 1.01140 D34 3.13003 -0.00117 -0.00477 -0.01093 -0.01578 3.11425 D35 -1.13819 -0.00010 -0.02607 0.04176 0.01576 -1.12242 D36 0.97632 -0.00031 0.00070 0.01974 0.02032 0.99664 D37 2.99128 0.00076 -0.02061 0.07242 0.05187 3.04315 D38 0.12034 0.00045 0.00459 -0.00109 0.00338 0.12372 D39 -3.04418 0.00120 -0.00365 0.00927 0.00557 -3.03861 D40 -2.98774 -0.00021 0.00648 -0.00266 0.00369 -2.98405 D41 0.13093 0.00054 -0.00176 0.00771 0.00587 0.13680 D42 -3.10511 -0.00075 -0.00727 -0.02935 -0.03665 3.14143 D43 0.04375 -0.00061 -0.00707 -0.02199 -0.02908 0.01466 D44 -0.00036 0.00002 -0.00931 -0.02743 -0.03672 -0.03708 D45 -3.13469 0.00015 -0.00911 -0.02007 -0.02915 3.11934 D46 0.02106 -0.00026 -0.01785 -0.02823 -0.04608 -0.02502 D47 -3.12160 0.00005 -0.01865 -0.01338 -0.03204 3.12955 D48 -3.09558 -0.00105 -0.00892 -0.03919 -0.04811 3.13949 D49 0.04494 -0.00074 -0.00972 -0.02435 -0.03407 0.01088 D50 0.14093 -0.00041 -0.00088 -0.03671 -0.03746 0.10347 D51 -1.75441 -0.00270 0.00697 -0.08715 -0.08064 -1.83504 Item Value Threshold Converged? Maximum Force 0.013503 0.000450 NO RMS Force 0.001640 0.000300 NO Maximum Displacement 0.130141 0.001800 NO RMS Displacement 0.025990 0.001200 NO Predicted change in Energy=-8.825761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.909510 0.365894 -0.383789 2 6 0 -0.413155 0.251693 -0.527697 3 6 0 -1.355043 2.702271 -0.213192 4 6 0 -2.377527 1.615148 -0.223779 5 1 0 -2.510582 -0.528520 -0.450600 6 1 0 -3.424047 1.886530 -0.146040 7 1 0 -1.776523 3.708796 -0.075410 8 1 0 -0.032519 -0.773929 -0.694547 9 6 0 -0.220324 2.397363 0.721000 10 6 0 0.257496 0.994507 0.626275 11 6 0 0.321839 3.318515 1.522890 12 6 0 1.170834 0.426382 1.411686 13 1 0 1.139234 3.107923 2.199052 14 1 0 -0.011451 4.343489 1.578519 15 1 0 1.489704 -0.603011 1.308863 16 1 0 1.666033 0.935242 2.226579 17 16 0 -0.532808 2.538068 -1.924844 18 8 0 -0.003089 0.960839 -1.730144 19 8 0 -1.597152 2.685118 -2.904898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507590 0.000000 3 C 2.407321 2.644125 0.000000 4 C 1.343606 2.410422 1.492456 0.000000 5 H 1.079688 2.239169 3.439425 2.159736 0.000000 6 H 2.159324 3.447292 2.225021 1.083926 2.599931 7 H 3.359729 3.743648 1.099874 2.183251 4.316765 8 H 2.217850 1.106627 3.750299 3.380588 2.502105 9 C 2.863700 2.490045 1.501090 2.481531 3.895987 10 C 2.472105 1.527481 2.494283 2.837452 3.337893 11 C 4.163210 3.761718 2.491119 3.638529 5.168844 12 C 3.565937 2.510128 3.768283 4.083966 4.234710 13 H 4.846095 4.243008 3.493551 4.523947 5.793576 14 H 4.824370 4.619556 2.776520 4.036142 5.839473 15 H 3.918992 2.779270 4.618888 4.714307 4.370760 16 H 4.463484 3.517997 4.266355 4.776705 5.172427 17 S 2.998082 2.682135 1.905987 2.673648 3.935600 18 O 2.408541 1.454964 2.676099 2.887077 3.184799 19 O 3.439820 3.602012 2.702626 2.990355 4.145528 6 7 8 9 10 6 H 0.000000 7 H 2.457637 0.000000 8 H 4.345269 4.849712 0.000000 9 C 3.358058 2.185379 3.477950 0.000000 10 C 3.865998 3.463663 2.226218 1.485022 0.000000 11 C 4.343682 2.666459 4.668051 1.336223 2.491801 12 C 5.066703 4.655385 2.706478 2.509409 1.331849 13 H 5.273973 3.746447 4.981435 2.130242 2.778059 14 H 4.544950 2.500759 5.599575 2.136907 3.492102 15 H 5.697324 5.583559 2.521909 3.503144 2.129865 16 H 5.695893 4.984271 3.786730 2.821864 2.132713 17 S 3.456575 2.517507 3.568368 2.667946 3.084700 18 O 3.881912 3.665308 2.020581 2.849367 2.371023 19 O 3.403908 3.014315 4.393033 3.889163 4.332098 11 12 13 14 15 11 C 0.000000 12 C 3.016222 0.000000 13 H 1.081517 2.794925 0.000000 14 H 1.079234 4.095040 1.798822 0.000000 15 H 4.097326 1.082543 3.832270 5.176295 0.000000 16 H 2.825249 1.080839 2.235804 3.853580 1.799865 17 S 3.636811 4.300471 4.486311 3.975539 4.941032 18 O 4.030688 3.396297 4.620979 4.731769 3.729560 19 O 4.867137 5.603261 5.806624 5.036434 6.172216 16 17 18 19 16 H 0.000000 17 S 4.963696 0.000000 18 O 4.294448 1.675160 0.000000 19 O 6.327915 1.454289 2.625686 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193876 1.381708 1.316399 2 6 0 -0.412934 1.453338 -0.061817 3 6 0 0.333072 -0.952235 0.743224 4 6 0 0.568745 0.154877 1.715945 5 1 0 0.324461 2.294636 1.877858 6 1 0 1.057302 -0.075501 2.655696 7 1 0 0.648408 -1.940629 1.108414 8 1 0 -0.688792 2.469193 -0.403233 9 6 0 -1.066396 -0.935064 0.200577 10 6 0 -1.537281 0.424689 -0.166339 11 6 0 -1.789011 -2.046385 0.032398 12 6 0 -2.767478 0.743512 -0.564824 13 1 0 -2.797747 -2.043559 -0.357631 14 1 0 -1.440833 -3.037403 0.280192 15 1 0 -3.069727 1.750782 -0.821633 16 1 0 -3.575257 0.031272 -0.656581 17 16 0 1.366135 -0.425033 -0.769265 18 8 0 0.583764 1.032253 -1.034545 19 8 0 2.734793 -0.281614 -0.298983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6690880 0.9775177 0.8654080 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2674216804 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 0.004691 0.000691 -0.005337 Ang= 0.82 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) = -0.336223227511E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9990 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 0.001295016 -0.000609848 -0.000338234 2 6 -0.000922886 0.000245693 -0.001220948 3 6 0.001079892 -0.002318971 -0.005375239 4 6 0.001267190 0.000719007 0.000631650 5 1 -0.000164500 -0.000142294 0.000241832 6 1 -0.000028758 -0.000155654 0.000111553 7 1 -0.000917396 0.001350749 -0.000873795 8 1 -0.000230582 -0.000377759 -0.000348297 9 6 0.002535493 0.000636250 0.001727971 10 6 -0.001079632 0.000686545 -0.001497940 11 6 -0.000092496 0.000466390 0.001274880 12 6 0.000098379 -0.002097447 0.001385454 13 1 0.000208936 0.000337569 -0.000474469 14 1 -0.000564556 -0.000101592 -0.000025128 15 1 0.000089169 0.000515864 -0.000542829 16 1 -0.000158241 0.000559075 0.000197901 17 16 -0.001589832 0.006924799 0.004279015 18 8 -0.000106174 -0.005674566 0.000926898 19 8 -0.000719020 -0.000963811 -0.000080275 ------------------------------------------------------------------- Cartesian Forces: Max 0.006924799 RMS 0.001743493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004773719 RMS 0.000870710 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 DE= -7.08D-04 DEPred=-8.83D-04 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 5.0454D+00 6.1150D-01 Trust test= 8.02D-01 RLast= 2.04D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00637 0.01024 0.01192 0.01425 0.01524 Eigenvalues --- 0.01554 0.01882 0.02430 0.02806 0.02897 Eigenvalues --- 0.03039 0.03291 0.04726 0.05018 0.07109 Eigenvalues --- 0.07705 0.08245 0.10299 0.10932 0.12765 Eigenvalues --- 0.13504 0.15680 0.15922 0.15950 0.16004 Eigenvalues --- 0.16015 0.16260 0.18610 0.20209 0.23065 Eigenvalues --- 0.24526 0.25731 0.26447 0.27957 0.28448 Eigenvalues --- 0.30117 0.31288 0.31347 0.31585 0.31785 Eigenvalues --- 0.33800 0.36658 0.37233 0.37235 0.37612 Eigenvalues --- 0.38049 0.47315 0.55676 0.58438 0.66231 Eigenvalues --- 0.76904 RFO step: Lambda=-4.59702899D-04 EMin= 6.36785493D-03 Quartic linear search produced a step of -0.13736. Iteration 1 RMS(Cart)= 0.01652557 RMS(Int)= 0.00031813 Iteration 2 RMS(Cart)= 0.00032510 RMS(Int)= 0.00004103 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84893 -0.00158 -0.00181 -0.00069 -0.00251 2.84642 R2 2.53905 0.00020 0.00052 -0.00171 -0.00120 2.53785 R3 2.04032 0.00019 -0.00045 0.00276 0.00232 2.04263 R4 2.09122 0.00032 -0.00103 0.00428 0.00325 2.09447 R5 2.88652 0.00073 0.00176 -0.00268 -0.00090 2.88562 R6 2.74948 -0.00157 0.00163 -0.00708 -0.00546 2.74402 R7 2.82033 -0.00070 0.00103 -0.00155 -0.00053 2.81981 R8 2.07846 0.00148 0.00135 0.00136 0.00271 2.08117 R9 2.83665 0.00196 0.00057 0.00473 0.00529 2.84194 R10 3.60179 -0.00433 -0.00294 -0.01380 -0.01673 3.58507 R11 2.04832 0.00000 -0.00013 0.00098 0.00085 2.04918 R12 2.80628 0.00115 -0.00120 0.00707 0.00589 2.81218 R13 2.52509 0.00077 -0.00047 0.00239 0.00193 2.52702 R14 2.51683 0.00107 0.00032 0.00110 0.00143 2.51826 R15 2.04377 -0.00020 -0.00080 0.00128 0.00048 2.04425 R16 2.03946 0.00008 0.00106 -0.00274 -0.00168 2.03778 R17 2.04571 -0.00041 -0.00032 -0.00096 -0.00127 2.04444 R18 2.04249 0.00034 0.00023 0.00064 0.00086 2.04335 R19 3.16559 0.00477 -0.00697 0.02280 0.01583 3.18143 R20 2.74821 0.00048 0.00200 0.00093 0.00293 2.75114 A1 2.01256 0.00000 -0.00110 0.00152 0.00040 2.01296 A2 2.07590 0.00010 0.00173 -0.00274 -0.00103 2.07487 A3 2.19405 -0.00009 -0.00068 0.00171 0.00101 2.19506 A4 2.01086 -0.00025 0.00190 -0.00610 -0.00420 2.00666 A5 1.90375 -0.00053 -0.00135 -0.00436 -0.00572 1.89803 A6 1.89833 0.00016 0.00066 0.00244 0.00317 1.90150 A7 1.99719 0.00052 0.00029 0.00434 0.00461 2.00180 A8 1.80305 0.00007 0.00000 -0.00203 -0.00204 1.80101 A9 1.83754 0.00010 -0.00174 0.00731 0.00556 1.84310 A10 1.98771 0.00005 -0.00344 0.00769 0.00426 1.99197 A11 1.95449 -0.00061 -0.00122 -0.00494 -0.00617 1.94832 A12 1.79920 0.00028 -0.00080 0.00667 0.00587 1.80507 A13 1.97970 0.00029 0.00252 -0.00154 0.00103 1.98072 A14 1.93548 -0.00077 -0.00007 -0.01039 -0.01041 1.92507 A15 1.78778 0.00080 0.00334 0.00222 0.00560 1.79338 A16 2.02580 0.00085 0.00056 -0.00020 0.00036 2.02616 A17 2.18663 -0.00059 -0.00048 -0.00041 -0.00089 2.18574 A18 2.06983 -0.00026 -0.00016 0.00084 0.00068 2.07051 A19 1.97732 -0.00121 -0.00183 -0.00264 -0.00449 1.97283 A20 2.14143 -0.00065 0.00031 -0.00286 -0.00260 2.13883 A21 2.16392 0.00187 0.00152 0.00600 0.00747 2.17140 A22 1.94584 0.00089 0.00149 -0.00035 0.00114 1.94698 A23 2.14024 -0.00065 -0.00241 0.00542 0.00292 2.14316 A24 2.19691 -0.00023 0.00091 -0.00469 -0.00387 2.19305 A25 2.15030 0.00053 0.00195 -0.00247 -0.00052 2.14979 A26 2.16560 -0.00070 -0.00140 -0.00161 -0.00301 2.16259 A27 1.96720 0.00018 -0.00054 0.00411 0.00356 1.97076 A28 2.15509 -0.00007 0.00001 -0.00032 -0.00033 2.15476 A29 2.16274 -0.00048 -0.00143 -0.00071 -0.00215 2.16059 A30 1.96529 0.00055 0.00143 0.00112 0.00254 1.96784 A31 1.68419 0.00023 -0.00028 0.00119 0.00092 1.68511 A32 1.85538 -0.00054 -0.00446 0.00472 0.00005 1.85543 A33 1.98773 -0.00124 -0.00286 -0.04398 -0.04680 1.94093 A34 2.05538 -0.00080 0.00226 -0.00683 -0.00455 2.05082 D1 -3.10612 0.00017 0.00150 -0.00110 0.00040 -3.10572 D2 0.90322 0.00014 0.00070 0.00201 0.00271 0.90593 D3 -1.09230 0.00022 0.00311 -0.00564 -0.00252 -1.09482 D4 -0.00181 0.00014 0.00005 0.01270 0.01277 0.01096 D5 -2.27565 0.00010 -0.00075 0.01582 0.01507 -2.26058 D6 2.01202 0.00018 0.00167 0.00817 0.00984 2.02186 D7 0.00111 0.00004 0.00022 0.00641 0.00666 0.00776 D8 3.09556 -0.00012 -0.00162 0.01231 0.01070 3.10627 D9 -3.10031 0.00008 0.00170 -0.00836 -0.00664 -3.10695 D10 -0.00585 -0.00009 -0.00014 -0.00245 -0.00259 -0.00844 D11 -0.94270 -0.00019 -0.00182 -0.00597 -0.00779 -0.95049 D12 2.21885 -0.00050 -0.00158 -0.02561 -0.02724 2.19161 D13 3.05924 0.00019 -0.00349 0.00272 -0.00074 3.05850 D14 -0.06240 -0.00012 -0.00325 -0.01691 -0.02019 -0.08258 D15 1.09193 -0.00021 -0.00257 -0.00139 -0.00395 1.08797 D16 -2.02971 -0.00052 -0.00233 -0.02103 -0.02340 -2.05311 D17 0.89519 0.00013 -0.00441 0.00311 -0.00132 0.89388 D18 3.03962 -0.00004 -0.00184 -0.00393 -0.00578 3.03385 D19 -1.14314 0.00062 -0.00226 0.00319 0.00090 -1.14224 D20 -3.13679 -0.00053 -0.00203 -0.00943 -0.01147 3.13492 D21 0.04862 -0.00036 -0.00031 -0.01488 -0.01519 0.03342 D22 -0.86139 -0.00064 -0.00264 -0.00921 -0.01187 -0.87325 D23 2.32402 -0.00047 -0.00091 -0.01467 -0.01559 2.30843 D24 1.04804 0.00019 0.00030 -0.00519 -0.00488 1.04316 D25 -2.04973 0.00036 0.00202 -0.01064 -0.00861 -2.05834 D26 0.76206 0.00007 0.00168 0.00269 0.00436 0.76642 D27 -2.41286 0.00037 0.00175 0.01897 0.02065 -2.39221 D28 3.04158 -0.00015 -0.00204 0.00766 0.00566 3.04724 D29 -0.13334 0.00014 -0.00197 0.02394 0.02195 -0.11139 D30 -1.15464 -0.00043 0.00138 -0.00419 -0.00282 -1.15746 D31 1.95363 -0.00014 0.00145 0.01209 0.01346 1.96709 D32 -1.03511 0.00094 -0.00240 0.00512 0.00267 -1.03244 D33 1.01140 -0.00046 -0.00673 -0.04053 -0.04733 0.96407 D34 3.11425 0.00110 0.00217 -0.00265 -0.00049 3.11376 D35 -1.12242 -0.00030 -0.00217 -0.04830 -0.05049 -1.17291 D36 0.99664 0.00067 -0.00279 0.00298 0.00018 0.99682 D37 3.04315 -0.00073 -0.00712 -0.04268 -0.04981 2.99334 D38 0.12372 -0.00019 -0.00046 0.00408 0.00363 0.12735 D39 -3.03861 0.00013 -0.00077 0.02463 0.02384 -3.01477 D40 -2.98405 -0.00043 -0.00051 -0.01224 -0.01278 -2.99683 D41 0.13680 -0.00011 -0.00081 0.00831 0.00743 0.14423 D42 3.14143 0.00035 0.00503 -0.00354 0.00147 -3.14029 D43 0.01466 0.00019 0.00400 -0.00635 -0.00238 0.01229 D44 -0.03708 0.00060 0.00504 0.01430 0.01937 -0.01770 D45 3.11934 0.00044 0.00400 0.01150 0.01553 3.13487 D46 -0.02502 0.00066 0.00633 0.01508 0.02140 -0.00362 D47 3.12955 0.00025 0.00440 0.00544 0.00983 3.13938 D48 3.13949 0.00029 0.00661 -0.00755 -0.00093 3.13856 D49 0.01088 -0.00012 0.00468 -0.01719 -0.01250 -0.00163 D50 0.10347 -0.00028 0.00515 -0.00466 0.00054 0.10402 D51 -1.83504 0.00058 0.01108 0.00225 0.01311 -1.82193 Item Value Threshold Converged? Maximum Force 0.004774 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.099811 0.001800 NO RMS Displacement 0.016513 0.001200 NO Predicted change in Energy=-2.503473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900338 0.372204 -0.386805 2 6 0 -0.406366 0.258702 -0.541682 3 6 0 -1.346805 2.708521 -0.219395 4 6 0 -2.367461 1.620010 -0.218444 5 1 0 -2.500564 -0.525066 -0.441658 6 1 0 -3.413646 1.888768 -0.122841 7 1 0 -1.765402 3.718366 -0.085714 8 1 0 -0.030749 -0.769403 -0.715881 9 6 0 -0.209253 2.402641 0.715534 10 6 0 0.264416 0.995450 0.615465 11 6 0 0.320122 3.322151 1.529463 12 6 0 1.159631 0.418421 1.416378 13 1 0 1.138949 3.113652 2.204947 14 1 0 -0.025854 4.341628 1.591084 15 1 0 1.476938 -0.610664 1.312735 16 1 0 1.645734 0.925059 2.238705 17 16 0 -0.537933 2.552302 -1.928327 18 8 0 -0.001674 0.967277 -1.742792 19 8 0 -1.618335 2.632301 -2.900847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506261 0.000000 3 C 2.406824 2.643843 0.000000 4 C 1.342971 2.409053 1.492178 0.000000 5 H 1.080913 2.238295 3.440443 2.160763 0.000000 6 H 2.158644 3.446197 2.225568 1.084378 2.600376 7 H 3.362390 3.744884 1.101309 2.187050 4.321328 8 H 2.215157 1.108347 3.751593 3.378899 2.496975 9 C 2.863144 2.493174 1.503887 2.478444 3.893671 10 C 2.465592 1.527002 2.495523 2.830593 3.327851 11 C 4.159894 3.768574 2.492728 3.629815 5.161654 12 C 3.552044 2.512341 3.768624 4.069009 4.211828 13 H 4.844583 4.252377 3.495788 4.516492 5.787128 14 H 4.814775 4.622095 2.773046 4.020536 5.825886 15 H 3.906463 2.782354 4.619299 4.701044 4.348074 16 H 4.446750 3.519332 4.263599 4.756708 5.145775 17 S 2.997543 2.683411 1.897136 2.672085 3.941104 18 O 2.407850 1.452074 2.676199 2.889056 3.188180 19 O 3.392340 3.559283 2.696242 2.963310 4.098159 6 7 8 9 10 6 H 0.000000 7 H 2.462827 0.000000 8 H 4.342990 4.852443 0.000000 9 C 3.351876 2.189687 3.484634 0.000000 10 C 3.856327 3.467865 2.230317 1.488141 0.000000 11 C 4.327323 2.667432 4.680331 1.337243 2.500407 12 C 5.044401 4.658512 2.715596 2.510409 1.332604 13 H 5.257857 3.748075 4.997754 2.131088 2.788914 14 H 4.520088 2.495222 5.607562 2.135391 3.497570 15 H 5.676781 5.586495 2.532509 3.504268 2.129787 16 H 5.665948 4.984108 3.796232 2.818559 2.132581 17 S 3.459738 2.502320 3.572252 2.668413 3.088435 18 O 3.887794 3.664032 2.017783 2.854246 2.373389 19 O 3.390177 3.020950 4.343511 3.887990 4.311436 11 12 13 14 15 11 C 0.000000 12 C 3.024767 0.000000 13 H 1.081771 2.808298 0.000000 14 H 1.078346 4.102128 1.800422 0.000000 15 H 4.105146 1.081869 3.844581 5.182765 0.000000 16 H 2.829544 1.081296 2.246755 3.858311 1.801210 17 S 3.644892 4.315347 4.495664 3.981227 4.956666 18 O 4.044334 3.410311 4.636009 4.743581 3.743318 19 O 4.884788 5.590777 5.822667 5.063126 6.152382 16 17 18 19 16 H 0.000000 17 S 4.977999 0.000000 18 O 4.309066 1.683538 0.000000 19 O 6.323276 1.455838 2.593644 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201971 1.361108 1.320835 2 6 0 -0.392812 1.453111 -0.059959 3 6 0 0.325204 -0.967416 0.724520 4 6 0 0.558518 0.126793 1.711873 5 1 0 0.328588 2.267366 1.896194 6 1 0 1.028619 -0.118401 2.657790 7 1 0 0.634995 -1.964249 1.075569 8 1 0 -0.651943 2.478811 -0.390449 9 6 0 -1.075948 -0.932679 0.179318 10 6 0 -1.529760 0.440057 -0.173125 11 6 0 -1.812336 -2.037042 0.017049 12 6 0 -2.763768 0.778604 -0.545202 13 1 0 -2.820418 -2.023969 -0.375161 14 1 0 -1.472954 -3.028887 0.269819 15 1 0 -3.055978 1.790745 -0.791424 16 1 0 -3.579972 0.074774 -0.632580 17 16 0 1.369212 -0.442138 -0.769887 18 8 0 0.602143 1.033604 -1.030834 19 8 0 2.724764 -0.250754 -0.274594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6741594 0.9792897 0.8649737 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.3988599168 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 -0.004483 0.001384 0.003397 Ang= -0.66 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) = -0.338802687379E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9990 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 -0.000167239 -0.001454713 0.000551480 2 6 0.000393579 -0.000385884 -0.001811494 3 6 0.002493383 -0.000974483 -0.004012448 4 6 -0.000263487 0.000880891 0.000677235 5 1 -0.000027942 0.000441257 -0.000052393 6 1 0.000184146 -0.000094565 -0.000113162 7 1 -0.001105073 0.000617355 -0.000093760 8 1 0.000012071 0.000296344 0.000082947 9 6 0.001927202 -0.000012067 0.002019662 10 6 -0.000757227 0.002363442 0.000400081 11 6 -0.000101916 -0.001720127 -0.000314019 12 6 -0.000017501 -0.000786457 0.000025747 13 1 -0.000095483 0.000369320 -0.000447169 14 1 -0.000417000 0.000356008 0.000059552 15 1 -0.000028647 0.000188488 -0.000299289 16 1 -0.000274859 0.000286937 0.000101086 17 16 -0.002544331 0.002503404 0.002865523 18 8 0.001113067 -0.003941579 0.001036395 19 8 -0.000322745 0.001066432 -0.000675973 ------------------------------------------------------------------- Cartesian Forces: Max 0.004012448 RMS 0.001269112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003431658 RMS 0.000593040 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -2.58D-04 DEPred=-2.50D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 5.0454D+00 3.9662D-01 Trust test= 1.03D+00 RLast= 1.32D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00641 0.01020 0.01348 0.01398 0.01511 Eigenvalues --- 0.01778 0.01916 0.02403 0.02894 0.02935 Eigenvalues --- 0.03027 0.03301 0.04753 0.05153 0.07178 Eigenvalues --- 0.07456 0.08145 0.10304 0.10999 0.12660 Eigenvalues --- 0.13654 0.15754 0.15897 0.15952 0.16006 Eigenvalues --- 0.16009 0.16285 0.18615 0.20323 0.23098 Eigenvalues --- 0.23781 0.24665 0.26216 0.27932 0.27962 Eigenvalues --- 0.30109 0.31273 0.31508 0.31590 0.31724 Eigenvalues --- 0.34354 0.36093 0.37206 0.37235 0.37631 Eigenvalues --- 0.37892 0.41147 0.54772 0.58298 0.69026 Eigenvalues --- 0.76834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-6.77114597D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03393 -0.03393 Iteration 1 RMS(Cart)= 0.00714848 RMS(Int)= 0.00003807 Iteration 2 RMS(Cart)= 0.00004258 RMS(Int)= 0.00000864 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84642 0.00028 -0.00009 -0.00048 -0.00056 2.84586 R2 2.53785 0.00072 -0.00004 0.00024 0.00020 2.53805 R3 2.04263 -0.00035 0.00008 -0.00042 -0.00034 2.04229 R4 2.09447 -0.00028 0.00011 0.00015 0.00026 2.09474 R5 2.88562 0.00073 -0.00003 0.00128 0.00125 2.88687 R6 2.74402 -0.00113 -0.00019 -0.00416 -0.00435 2.73968 R7 2.81981 -0.00001 -0.00002 -0.00101 -0.00103 2.81878 R8 2.08117 0.00097 0.00009 0.00261 0.00270 2.08387 R9 2.84194 0.00099 0.00018 0.00277 0.00294 2.84488 R10 3.58507 -0.00283 -0.00057 -0.00728 -0.00784 3.57722 R11 2.04918 -0.00021 0.00003 -0.00027 -0.00024 2.04894 R12 2.81218 -0.00124 0.00020 -0.00191 -0.00171 2.81047 R13 2.52702 -0.00135 0.00007 -0.00084 -0.00077 2.52625 R14 2.51826 -0.00018 0.00005 0.00097 0.00101 2.51927 R15 2.04425 -0.00042 0.00002 -0.00042 -0.00041 2.04384 R16 2.03778 0.00047 -0.00006 0.00029 0.00023 2.03801 R17 2.04444 -0.00016 -0.00004 -0.00037 -0.00042 2.04402 R18 2.04335 0.00009 0.00003 0.00035 0.00038 2.04374 R19 3.18143 0.00343 0.00054 0.01032 0.01086 3.19228 R20 2.75114 0.00075 0.00010 -0.00078 -0.00068 2.75046 A1 2.01296 -0.00029 0.00001 -0.00136 -0.00136 2.01160 A2 2.07487 0.00040 -0.00004 0.00122 0.00119 2.07606 A3 2.19506 -0.00012 0.00003 0.00006 0.00010 2.19515 A4 2.00666 0.00008 -0.00014 -0.00166 -0.00180 2.00486 A5 1.89803 -0.00056 -0.00019 -0.00414 -0.00434 1.89369 A6 1.90150 0.00043 0.00011 0.00130 0.00140 1.90290 A7 2.00180 0.00024 0.00016 -0.00007 0.00007 2.00187 A8 1.80101 -0.00007 -0.00007 0.00088 0.00081 1.80182 A9 1.84310 -0.00008 0.00019 0.00483 0.00503 1.84814 A10 1.99197 -0.00026 0.00014 -0.00153 -0.00139 1.99058 A11 1.94832 -0.00036 -0.00021 -0.00279 -0.00301 1.94531 A12 1.80507 0.00034 0.00020 0.00582 0.00603 1.81110 A13 1.98072 0.00015 0.00003 0.00009 0.00012 1.98085 A14 1.92507 -0.00031 -0.00035 -0.00248 -0.00283 1.92224 A15 1.79338 0.00054 0.00019 0.00176 0.00195 1.79532 A16 2.02616 0.00022 0.00001 0.00067 0.00067 2.02684 A17 2.18574 -0.00016 -0.00003 -0.00099 -0.00102 2.18472 A18 2.07051 -0.00006 0.00002 0.00041 0.00044 2.07094 A19 1.97283 -0.00030 -0.00015 -0.00292 -0.00308 1.96975 A20 2.13883 -0.00020 -0.00009 -0.00050 -0.00059 2.13824 A21 2.17140 0.00051 0.00025 0.00348 0.00373 2.17513 A22 1.94698 0.00077 0.00004 0.00241 0.00244 1.94942 A23 2.14316 -0.00074 0.00010 -0.00128 -0.00120 2.14196 A24 2.19305 -0.00003 -0.00013 -0.00112 -0.00128 2.19177 A25 2.14979 0.00041 -0.00002 0.00110 0.00108 2.15087 A26 2.16259 -0.00039 -0.00010 -0.00222 -0.00233 2.16026 A27 1.97076 -0.00002 0.00012 0.00117 0.00128 1.97205 A28 2.15476 -0.00007 -0.00001 -0.00071 -0.00073 2.15403 A29 2.16059 -0.00033 -0.00007 -0.00141 -0.00149 2.15910 A30 1.96784 0.00040 0.00009 0.00213 0.00221 1.97005 A31 1.68511 0.00015 0.00003 -0.00076 -0.00076 1.68435 A32 1.85543 0.00029 0.00000 0.00328 0.00327 1.85870 A33 1.94093 0.00056 -0.00159 0.00789 0.00630 1.94723 A34 2.05082 -0.00075 -0.00015 -0.00147 -0.00166 2.04916 D1 -3.10572 -0.00013 0.00001 0.00034 0.00036 -3.10536 D2 0.90593 -0.00004 0.00009 0.00553 0.00562 0.91155 D3 -1.09482 0.00012 -0.00009 0.00133 0.00124 -1.09358 D4 0.01096 -0.00019 0.00043 -0.00289 -0.00245 0.00850 D5 -2.26058 -0.00010 0.00051 0.00230 0.00280 -2.25777 D6 2.02186 0.00006 0.00033 -0.00190 -0.00157 2.02029 D7 0.00776 -0.00007 0.00023 -0.00422 -0.00400 0.00376 D8 3.10627 -0.00007 0.00036 -0.00164 -0.00129 3.10498 D9 -3.10695 -0.00002 -0.00023 -0.00075 -0.00098 -3.10793 D10 -0.00844 -0.00001 -0.00009 0.00182 0.00173 -0.00671 D11 -0.95049 -0.00021 -0.00026 -0.00205 -0.00230 -0.95280 D12 2.19161 -0.00027 -0.00092 -0.01075 -0.01167 2.17994 D13 3.05850 -0.00003 -0.00003 0.00398 0.00396 3.06246 D14 -0.08258 -0.00010 -0.00068 -0.00472 -0.00541 -0.08799 D15 1.08797 -0.00002 -0.00013 -0.00002 -0.00017 1.08780 D16 -2.05311 -0.00008 -0.00079 -0.00872 -0.00954 -2.06265 D17 0.89388 -0.00011 -0.00004 0.01041 0.01036 0.90424 D18 3.03385 0.00016 -0.00020 0.00961 0.00940 3.04325 D19 -1.14224 0.00037 0.00003 0.01206 0.01208 -1.13015 D20 3.13492 0.00005 -0.00039 0.00120 0.00080 3.13572 D21 0.03342 0.00005 -0.00052 -0.00116 -0.00168 0.03174 D22 -0.87325 -0.00031 -0.00040 -0.00264 -0.00304 -0.87629 D23 2.30843 -0.00031 -0.00053 -0.00500 -0.00552 2.30291 D24 1.04316 0.00034 -0.00017 0.00123 0.00105 1.04421 D25 -2.05834 0.00034 -0.00029 -0.00113 -0.00143 -2.05977 D26 0.76642 0.00036 0.00015 0.00603 0.00618 0.77260 D27 -2.39221 0.00037 0.00070 0.01022 0.01090 -2.38131 D28 3.04724 -0.00020 0.00019 0.00140 0.00160 3.04884 D29 -0.11139 -0.00019 0.00074 0.00558 0.00632 -0.10507 D30 -1.15746 -0.00016 -0.00010 -0.00043 -0.00052 -1.15798 D31 1.96709 -0.00015 0.00046 0.00375 0.00420 1.97129 D32 -1.03244 -0.00008 0.00009 0.00893 0.00902 -1.02342 D33 0.96407 0.00066 -0.00161 0.01796 0.01635 0.98043 D34 3.11376 0.00019 -0.00002 0.00860 0.00857 3.12234 D35 -1.17291 0.00092 -0.00171 0.01763 0.01591 -1.15700 D36 0.99682 -0.00014 0.00001 0.00870 0.00871 1.00553 D37 2.99334 0.00059 -0.00169 0.01773 0.01605 3.00939 D38 0.12735 -0.00010 0.00012 -0.00349 -0.00338 0.12397 D39 -3.01477 -0.00004 0.00081 0.00551 0.00631 -3.00846 D40 -2.99683 -0.00011 -0.00043 -0.00772 -0.00817 -3.00500 D41 0.14423 -0.00004 0.00025 0.00128 0.00152 0.14575 D42 -3.14029 0.00030 0.00005 0.00780 0.00784 -3.13244 D43 0.01229 0.00018 -0.00008 0.00225 0.00217 0.01446 D44 -0.01770 0.00030 0.00066 0.01240 0.01306 -0.00465 D45 3.13487 0.00018 0.00053 0.00685 0.00738 -3.14093 D46 -0.00362 0.00022 0.00073 0.01298 0.01370 0.01008 D47 3.13938 0.00019 0.00033 0.00792 0.00825 -3.13556 D48 3.13856 0.00015 -0.00003 0.00302 0.00299 3.14155 D49 -0.00163 0.00012 -0.00042 -0.00204 -0.00246 -0.00409 D50 0.10402 0.00022 0.00002 -0.01276 -0.01274 0.09128 D51 -1.82193 -0.00032 0.00044 -0.01813 -0.01770 -1.83963 Item Value Threshold Converged? Maximum Force 0.003432 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.040409 0.001800 NO RMS Displacement 0.007149 0.001200 NO Predicted change in Energy=-8.234885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897956 0.369740 -0.379807 2 6 0 -0.405273 0.257186 -0.544599 3 6 0 -1.343562 2.706813 -0.224485 4 6 0 -2.363768 1.618665 -0.215304 5 1 0 -2.498662 -0.527386 -0.427755 6 1 0 -3.409448 1.887143 -0.114953 7 1 0 -1.763627 3.717854 -0.092687 8 1 0 -0.031477 -0.772217 -0.715917 9 6 0 -0.205650 2.402784 0.713110 10 6 0 0.267094 0.996389 0.610938 11 6 0 0.316870 3.322289 1.530793 12 6 0 1.157021 0.416745 1.416732 13 1 0 1.139457 3.118958 2.202931 14 1 0 -0.037421 4.338931 1.594142 15 1 0 1.476352 -0.611182 1.310165 16 1 0 1.638400 0.923081 2.242285 17 16 0 -0.536764 2.553593 -1.930062 18 8 0 -0.008468 0.959248 -1.749381 19 8 0 -1.611711 2.653684 -2.906222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505964 0.000000 3 C 2.406946 2.642637 0.000000 4 C 1.343077 2.407854 1.491633 0.000000 5 H 1.080732 2.238634 3.440293 2.160756 0.000000 6 H 2.158070 3.444768 2.225251 1.084250 2.599486 7 H 3.363087 3.745074 1.102738 2.186733 4.321413 8 H 2.213771 1.108487 3.750562 3.377353 2.495994 9 C 2.862104 2.495050 1.505444 2.476745 3.891706 10 C 2.462053 1.527666 2.493530 2.826895 3.324181 11 C 4.156128 3.771419 2.493361 3.624502 5.155883 12 C 3.544383 2.512577 3.767084 4.062525 4.202087 13 H 4.842997 4.257329 3.496798 4.513461 5.783792 14 H 4.807551 4.622788 2.770780 4.010715 5.816083 15 H 3.899253 2.781138 4.616943 4.695296 4.339139 16 H 4.437045 3.519480 4.261309 4.747729 5.133055 17 S 3.004221 2.685197 1.892985 2.674402 3.949481 18 O 2.406952 1.449775 2.676148 2.887154 3.187137 19 O 3.417763 3.574348 2.695633 2.979579 4.129005 6 7 8 9 10 6 H 0.000000 7 H 2.461854 0.000000 8 H 4.340972 4.852783 0.000000 9 C 3.349014 2.192262 3.486127 0.000000 10 C 3.851924 3.467750 2.231066 1.487236 0.000000 11 C 4.318979 2.668451 4.683378 1.336834 2.501684 12 C 5.035948 4.658955 2.715575 2.509245 1.333141 13 H 5.251904 3.749192 5.003199 2.131147 2.792984 14 H 4.505867 2.492172 5.608942 2.133819 3.497428 15 H 5.669536 5.586235 2.530709 3.502799 2.129674 16 H 5.653916 4.983638 3.796509 2.815745 2.132405 17 S 3.462815 2.497328 3.576377 2.668096 3.086705 18 O 3.885744 3.665396 2.016568 2.861213 2.376640 19 O 3.407436 3.011895 4.362496 3.890953 4.318211 11 12 13 14 15 11 C 0.000000 12 C 3.026723 0.000000 13 H 1.081555 2.814316 0.000000 14 H 1.078469 4.103865 1.801110 0.000000 15 H 4.106735 1.081648 3.850257 5.184185 0.000000 16 H 2.829993 1.081498 2.252192 3.859597 1.802518 17 S 3.646519 4.316950 4.495663 3.982059 4.956562 18 O 4.055780 3.417155 4.647887 4.754182 3.745900 19 O 4.884011 5.599795 5.821413 5.056849 6.162257 16 17 18 19 16 H 0.000000 17 S 4.979797 0.000000 18 O 4.318203 1.689283 0.000000 19 O 6.329718 1.455479 2.603801 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182256 1.364503 1.322897 2 6 0 -0.398717 1.453864 -0.063614 3 6 0 0.328483 -0.961901 0.723020 4 6 0 0.546048 0.132032 1.713447 5 1 0 0.296981 2.270143 1.901374 6 1 0 1.009536 -0.110915 2.663054 7 1 0 0.644191 -1.957586 1.076531 8 1 0 -0.663316 2.478661 -0.393040 9 6 0 -1.072876 -0.936646 0.173550 10 6 0 -1.529355 0.433387 -0.182133 11 6 0 -1.803578 -2.045190 0.017577 12 6 0 -2.765885 0.767423 -0.551833 13 1 0 -2.808007 -2.041539 -0.383511 14 1 0 -1.458771 -3.032531 0.280941 15 1 0 -3.060069 1.777448 -0.803363 16 1 0 -3.579131 0.059444 -0.635716 17 16 0 1.374178 -0.436936 -0.765041 18 8 0 0.606949 1.045496 -1.024716 19 8 0 2.732237 -0.257619 -0.273168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6718295 0.9785471 0.8633323 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2882858099 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= 0.999997 0.000317 0.001662 -0.001771 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340019800106E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9990 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 -0.000737718 -0.000984895 0.000086888 2 6 0.000657424 -0.000547682 -0.001206994 3 6 0.002402846 -0.000037379 -0.002913598 4 6 -0.000702414 0.000364871 0.000549363 5 1 -0.000037719 0.000366225 0.000013925 6 1 0.000103895 -0.000012538 -0.000101711 7 1 -0.000867758 0.000148976 0.000040934 8 1 0.000188599 0.000322332 0.000090217 9 6 0.000888547 -0.000018322 0.001170132 10 6 -0.000064004 0.001490962 0.000975254 11 6 0.000220208 -0.001382997 -0.000587308 12 6 -0.000069853 -0.000186070 -0.000628171 13 1 -0.000244729 0.000268121 -0.000193392 14 1 -0.000270473 0.000425270 0.000148364 15 1 -0.000110722 0.000076134 -0.000075074 16 1 -0.000246946 0.000120704 0.000027088 17 16 -0.001225440 0.001167047 0.002686428 18 8 0.000528724 -0.002080731 0.000376467 19 8 -0.000412466 0.000499971 -0.000458811 ------------------------------------------------------------------- Cartesian Forces: Max 0.002913598 RMS 0.000879287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002318696 RMS 0.000400665 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -1.22D-04 DEPred=-8.23D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 5.97D-02 DXNew= 5.0454D+00 1.7900D-01 Trust test= 1.48D+00 RLast= 5.97D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00639 0.01027 0.01317 0.01394 0.01484 Eigenvalues --- 0.01682 0.01879 0.02270 0.02824 0.02897 Eigenvalues --- 0.03096 0.03123 0.04809 0.05147 0.06912 Eigenvalues --- 0.07512 0.08212 0.10256 0.10757 0.12596 Eigenvalues --- 0.13542 0.15366 0.15938 0.15992 0.16006 Eigenvalues --- 0.16032 0.16273 0.18432 0.19994 0.22024 Eigenvalues --- 0.23568 0.24832 0.26516 0.27817 0.28462 Eigenvalues --- 0.30302 0.31146 0.31464 0.31597 0.32005 Eigenvalues --- 0.32767 0.34798 0.37086 0.37238 0.37411 Eigenvalues --- 0.37637 0.38471 0.54335 0.58641 0.67746 Eigenvalues --- 0.76795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-3.95324679D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.90984 -0.86594 -0.04390 Iteration 1 RMS(Cart)= 0.00736956 RMS(Int)= 0.00004660 Iteration 2 RMS(Cart)= 0.00004933 RMS(Int)= 0.00002144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84586 0.00088 -0.00062 0.00453 0.00392 2.84978 R2 2.53805 0.00052 0.00013 0.00054 0.00069 2.53874 R3 2.04229 -0.00028 -0.00021 -0.00072 -0.00093 2.04136 R4 2.09474 -0.00025 0.00038 -0.00065 -0.00027 2.09447 R5 2.88687 0.00061 0.00110 0.00243 0.00354 2.89041 R6 2.73968 -0.00071 -0.00419 -0.00201 -0.00620 2.73348 R7 2.81878 0.00046 -0.00096 0.00296 0.00200 2.82078 R8 2.08387 0.00047 0.00258 0.00074 0.00331 2.08718 R9 2.84488 0.00042 0.00291 -0.00039 0.00250 2.84737 R10 3.57722 -0.00232 -0.00787 -0.00768 -0.01555 3.56167 R11 2.04894 -0.00011 -0.00018 -0.00007 -0.00025 2.04869 R12 2.81047 -0.00080 -0.00130 -0.00111 -0.00241 2.80806 R13 2.52625 -0.00098 -0.00062 -0.00069 -0.00131 2.52494 R14 2.51927 -0.00070 0.00099 -0.00113 -0.00015 2.51912 R15 2.04384 -0.00036 -0.00035 -0.00078 -0.00113 2.04271 R16 2.03801 0.00050 0.00014 0.00142 0.00156 2.03957 R17 2.04402 -0.00010 -0.00044 -0.00014 -0.00058 2.04344 R18 2.04374 -0.00003 0.00039 -0.00021 0.00017 2.04391 R19 3.19228 0.00165 0.01057 0.00297 0.01354 3.20583 R20 2.75046 0.00065 -0.00049 0.00145 0.00096 2.75142 A1 2.01160 -0.00027 -0.00122 -0.00075 -0.00198 2.00962 A2 2.07606 0.00037 0.00103 0.00177 0.00281 2.07886 A3 2.19515 -0.00010 0.00013 -0.00092 -0.00078 2.19437 A4 2.00486 0.00015 -0.00182 0.00296 0.00113 2.00599 A5 1.89369 -0.00024 -0.00420 -0.00009 -0.00429 1.88940 A6 1.90290 0.00025 0.00141 -0.00048 0.00089 1.90379 A7 2.00187 0.00008 0.00027 -0.00228 -0.00205 1.99981 A8 1.80182 -0.00006 0.00065 -0.00065 0.00001 1.80183 A9 1.84814 -0.00018 0.00482 0.00037 0.00524 1.85338 A10 1.99058 -0.00038 -0.00107 -0.00509 -0.00617 1.98442 A11 1.94531 -0.00004 -0.00301 -0.00099 -0.00404 1.94127 A12 1.81110 0.00019 0.00574 0.00179 0.00756 1.81866 A13 1.98085 0.00015 0.00016 0.00111 0.00124 1.98208 A14 1.92224 0.00000 -0.00303 0.00362 0.00061 1.92285 A15 1.79532 0.00015 0.00202 0.00045 0.00244 1.79777 A16 2.02684 0.00004 0.00063 -0.00011 0.00050 2.02734 A17 2.18472 -0.00001 -0.00096 0.00029 -0.00067 2.18405 A18 2.07094 -0.00003 0.00043 -0.00031 0.00013 2.07107 A19 1.96975 -0.00009 -0.00300 -0.00109 -0.00410 1.96565 A20 2.13824 -0.00009 -0.00065 0.00023 -0.00042 2.13782 A21 2.17513 0.00018 0.00372 0.00082 0.00455 2.17968 A22 1.94942 0.00043 0.00227 0.00204 0.00430 1.95371 A23 2.14196 -0.00059 -0.00097 -0.00242 -0.00342 2.13854 A24 2.19177 0.00016 -0.00133 0.00040 -0.00097 2.19080 A25 2.15087 0.00027 0.00096 0.00112 0.00207 2.15294 A26 2.16026 -0.00013 -0.00225 -0.00008 -0.00233 2.15793 A27 1.97205 -0.00014 0.00132 -0.00107 0.00025 1.97230 A28 2.15403 -0.00001 -0.00068 0.00012 -0.00056 2.15347 A29 2.15910 -0.00022 -0.00145 -0.00112 -0.00257 2.15653 A30 1.97005 0.00023 0.00212 0.00102 0.00314 1.97319 A31 1.68435 0.00043 -0.00065 0.00354 0.00282 1.68717 A32 1.85870 -0.00003 0.00297 0.00136 0.00433 1.86303 A33 1.94723 0.00017 0.00368 -0.00495 -0.00128 1.94596 A34 2.04916 -0.00061 -0.00171 -0.00360 -0.00539 2.04378 D1 -3.10536 -0.00013 0.00034 -0.00507 -0.00472 -3.11008 D2 0.91155 -0.00015 0.00523 -0.00429 0.00095 0.91249 D3 -1.09358 0.00006 0.00102 -0.00443 -0.00342 -1.09700 D4 0.00850 -0.00012 -0.00167 -0.00143 -0.00310 0.00540 D5 -2.25777 -0.00014 0.00321 -0.00065 0.00256 -2.25521 D6 2.02029 0.00007 -0.00100 -0.00079 -0.00181 2.01848 D7 0.00376 -0.00003 -0.00334 0.00406 0.00069 0.00445 D8 3.10498 -0.00005 -0.00070 0.00021 -0.00052 3.10445 D9 -3.10793 -0.00005 -0.00118 0.00008 -0.00111 -3.10904 D10 -0.00671 -0.00007 0.00146 -0.00376 -0.00232 -0.00903 D11 -0.95280 -0.00007 -0.00244 0.00284 0.00042 -0.95237 D12 2.17994 -0.00005 -0.01182 0.00473 -0.00708 2.17286 D13 3.06246 -0.00013 0.00357 0.00073 0.00430 3.06676 D14 -0.08799 -0.00011 -0.00581 0.00262 -0.00320 -0.09119 D15 1.08780 0.00001 -0.00033 0.00243 0.00207 1.08987 D16 -2.06265 0.00003 -0.00971 0.00433 -0.00543 -2.06808 D17 0.90424 0.00001 0.00937 0.00430 0.01364 0.91788 D18 3.04325 0.00028 0.00830 0.00716 0.01542 3.05867 D19 -1.13015 0.00026 0.01103 0.00444 0.01543 -1.11472 D20 3.13572 0.00002 0.00023 -0.00150 -0.00130 3.13443 D21 0.03174 0.00004 -0.00220 0.00207 -0.00015 0.03159 D22 -0.87629 -0.00015 -0.00329 -0.00537 -0.00864 -0.88493 D23 2.30291 -0.00013 -0.00571 -0.00180 -0.00749 2.29542 D24 1.04421 0.00010 0.00074 -0.00435 -0.00365 1.04056 D25 -2.05977 0.00012 -0.00168 -0.00078 -0.00250 -2.06227 D26 0.77260 0.00025 0.00582 0.00479 0.01060 0.78320 D27 -2.38131 0.00021 0.01083 0.00234 0.01314 -2.36817 D28 3.04884 -0.00019 0.00170 -0.00228 -0.00058 3.04826 D29 -0.10507 -0.00023 0.00671 -0.00473 0.00196 -0.10311 D30 -1.15798 -0.00003 -0.00060 0.00290 0.00231 -1.15567 D31 1.97129 -0.00006 0.00441 0.00046 0.00485 1.97614 D32 -1.02342 -0.00014 0.00832 0.00275 0.01108 -1.01235 D33 0.98043 0.00020 0.01280 -0.00088 0.01193 0.99236 D34 3.12234 0.00020 0.00778 0.00583 0.01361 3.13594 D35 -1.15700 0.00054 0.01226 0.00221 0.01446 -1.14254 D36 1.00553 -0.00006 0.00793 0.00250 0.01046 1.01599 D37 3.00939 0.00028 0.01241 -0.00112 0.01131 3.02069 D38 0.12397 -0.00006 -0.00292 -0.00361 -0.00656 0.11740 D39 -3.00846 -0.00008 0.00679 -0.00555 0.00122 -3.00724 D40 -3.00500 -0.00002 -0.00800 -0.00110 -0.00913 -3.01413 D41 0.14575 -0.00004 0.00171 -0.00304 -0.00135 0.14441 D42 -3.13244 0.00007 0.00720 -0.00170 0.00550 -3.12695 D43 0.01446 0.00016 0.00187 0.00644 0.00830 0.02276 D44 -0.00465 0.00002 0.01273 -0.00445 0.00829 0.00364 D45 -3.14093 0.00012 0.00740 0.00368 0.01109 -3.12984 D46 0.01008 -0.00003 0.01340 -0.00378 0.00961 0.01969 D47 -3.13556 0.00013 0.00793 0.00532 0.01324 -3.12232 D48 3.14155 0.00000 0.00268 -0.00161 0.00108 -3.14055 D49 -0.00409 0.00015 -0.00279 0.00749 0.00472 0.00063 D50 0.09128 0.00012 -0.01156 -0.00370 -0.01528 0.07600 D51 -1.83963 -0.00010 -0.01553 -0.00552 -0.02104 -1.86067 Item Value Threshold Converged? Maximum Force 0.002319 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.027520 0.001800 NO RMS Displacement 0.007381 0.001200 NO Predicted change in Energy=-6.616656D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897991 0.367979 -0.374458 2 6 0 -0.404299 0.254696 -0.548345 3 6 0 -1.337973 2.706097 -0.230762 4 6 0 -2.360368 1.618694 -0.210886 5 1 0 -2.501081 -0.527358 -0.414096 6 1 0 -3.404944 1.888919 -0.105287 7 1 0 -1.762728 3.717232 -0.100047 8 1 0 -0.029982 -0.775237 -0.714321 9 6 0 -0.201557 2.403692 0.711284 10 6 0 0.270149 0.998570 0.605459 11 6 0 0.313590 3.322926 1.532809 12 6 0 1.156967 0.416358 1.412702 13 1 0 1.137001 3.124982 2.204585 14 1 0 -0.051984 4.336146 1.600754 15 1 0 1.476847 -0.610756 1.303100 16 1 0 1.630821 0.921201 2.243625 17 16 0 -0.533616 2.553537 -1.928417 18 8 0 -0.015123 0.947375 -1.757098 19 8 0 -1.602322 2.667265 -2.910676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508040 0.000000 3 C 2.408539 2.642341 0.000000 4 C 1.343442 2.408438 1.492693 0.000000 5 H 1.080240 2.241902 3.441171 2.160239 0.000000 6 H 2.157919 3.445410 2.226183 1.084117 2.598215 7 H 3.363197 3.746392 1.104490 2.184793 4.319761 8 H 2.216283 1.108344 3.750247 3.378617 2.501582 9 C 2.863713 2.499191 1.506765 2.475295 3.891702 10 C 2.461445 1.529539 2.490174 2.823224 3.323802 11 C 4.154572 3.776321 2.493656 3.618692 5.151456 12 C 3.539639 2.511850 3.764120 4.056266 4.196320 13 H 4.843934 4.265298 3.497410 4.509434 5.782103 14 H 4.801619 4.626120 2.768625 3.999403 5.806149 15 H 3.893796 2.777691 4.612749 4.689010 4.333546 16 H 4.428647 3.518670 4.257015 4.737162 5.121954 17 S 3.008815 2.684397 1.884754 2.675980 3.956766 18 O 2.406778 1.446494 2.678196 2.888185 3.187236 19 O 3.436064 3.582786 2.693200 2.993827 4.152866 6 7 8 9 10 6 H 0.000000 7 H 2.457566 0.000000 8 H 4.342697 4.854073 0.000000 9 C 3.345664 2.195655 3.488177 0.000000 10 C 3.847621 3.467196 2.231208 1.485959 0.000000 11 C 4.308971 2.670729 4.686425 1.336140 2.502898 12 C 5.028295 4.659270 2.711636 2.507403 1.333063 13 H 5.243341 3.751069 5.009348 2.131183 2.798261 14 H 4.487966 2.490467 5.611265 2.132582 3.497684 15 H 5.662491 5.585261 2.523404 3.500597 2.129026 16 H 5.640282 4.982646 3.792836 2.811308 2.130963 17 S 3.465551 2.491554 3.578885 2.664722 3.079689 18 O 3.886626 3.670429 2.013703 2.872025 2.380268 19 O 3.424248 3.004629 4.375735 3.892327 4.319015 11 12 13 14 15 11 C 0.000000 12 C 3.028836 0.000000 13 H 1.080958 2.822077 0.000000 14 H 1.079294 4.106295 1.801448 0.000000 15 H 4.108502 1.081341 3.857967 5.186305 0.000000 16 H 2.829953 1.081590 2.258768 3.860953 1.804214 17 S 3.645519 4.311459 4.494354 3.983054 4.949486 18 O 4.071214 3.421024 4.665222 4.770776 3.744136 19 O 4.883151 5.601058 5.820591 5.053881 6.163003 16 17 18 19 16 H 0.000000 17 S 4.975464 0.000000 18 O 4.326153 1.696450 0.000000 19 O 6.329989 1.455987 2.609208 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170595 1.363028 1.330040 2 6 0 -0.399385 1.456302 -0.063016 3 6 0 0.330423 -0.960608 0.716662 4 6 0 0.535146 0.128990 1.716160 5 1 0 0.276392 2.264345 1.916002 6 1 0 0.991736 -0.117558 2.668027 7 1 0 0.650062 -1.955894 1.073220 8 1 0 -0.669851 2.480315 -0.389620 9 6 0 -1.072121 -0.939683 0.166413 10 6 0 -1.526193 0.429739 -0.189365 11 6 0 -1.800255 -2.049705 0.014950 12 6 0 -2.762654 0.764326 -0.558518 13 1 0 -2.802347 -2.052457 -0.390358 14 1 0 -1.453887 -3.034162 0.290173 15 1 0 -3.055440 1.774115 -0.811304 16 1 0 -3.575798 0.055427 -0.636590 17 16 0 1.373960 -0.433912 -0.761823 18 8 0 0.614564 1.061607 -1.016153 19 8 0 2.735742 -0.264841 -0.275139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6677909 0.9792338 0.8627875 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2054880685 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 -0.001143 0.001281 -0.000537 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340732171382E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9990 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 -0.000029632 0.000006652 0.000113757 2 6 -0.000027579 -0.000194772 -0.000130551 3 6 0.000986598 0.000257699 -0.000990725 4 6 -0.000422853 -0.000346186 -0.000092105 5 1 0.000098419 0.000149724 -0.000043316 6 1 0.000120241 0.000053526 -0.000019550 7 1 -0.000329100 -0.000236417 0.000086075 8 1 0.000025498 0.000148807 0.000158229 9 6 -0.000103533 -0.000117593 -0.000018415 10 6 0.000003369 0.000375997 0.000620569 11 6 0.000045963 -0.000629596 -0.000244623 12 6 -0.000131763 0.000020861 -0.000344876 13 1 -0.000125064 0.000122920 0.000019645 14 1 0.000090646 0.000258908 0.000025239 15 1 0.000001667 -0.000036085 0.000076858 16 1 0.000110211 -0.000013511 -0.000090422 17 16 -0.000031578 -0.000057857 0.000859372 18 8 -0.000112450 0.000106069 -0.000042521 19 8 -0.000169062 0.000130852 0.000057362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990725 RMS 0.000289220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000902565 RMS 0.000141884 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -7.12D-05 DEPred=-6.62D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 5.0454D+00 2.0023D-01 Trust test= 1.08D+00 RLast= 6.67D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00629 0.01035 0.01273 0.01431 0.01488 Eigenvalues --- 0.01616 0.01901 0.02423 0.02867 0.02901 Eigenvalues --- 0.02993 0.03274 0.04803 0.05065 0.06641 Eigenvalues --- 0.07445 0.08159 0.10228 0.10910 0.12536 Eigenvalues --- 0.13534 0.15402 0.15946 0.15986 0.16000 Eigenvalues --- 0.16029 0.16252 0.18566 0.20030 0.21890 Eigenvalues --- 0.23601 0.24913 0.26396 0.27583 0.28247 Eigenvalues --- 0.30146 0.30494 0.31428 0.31592 0.31964 Eigenvalues --- 0.32242 0.34366 0.36949 0.37238 0.37295 Eigenvalues --- 0.37643 0.38367 0.54609 0.58670 0.66401 Eigenvalues --- 0.76911 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-4.74128549D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10630 -0.09662 -0.07038 0.06070 Iteration 1 RMS(Cart)= 0.00319847 RMS(Int)= 0.00000692 Iteration 2 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84978 -0.00003 0.00056 -0.00100 -0.00044 2.84934 R2 2.53874 -0.00016 0.00015 -0.00033 -0.00018 2.53856 R3 2.04136 -0.00018 -0.00024 -0.00035 -0.00059 2.04076 R4 2.09447 -0.00015 -0.00022 -0.00030 -0.00052 2.09394 R5 2.89041 0.00001 0.00044 0.00027 0.00072 2.89113 R6 2.73348 0.00000 -0.00037 0.00028 -0.00008 2.73339 R7 2.82078 0.00027 0.00023 0.00095 0.00119 2.82197 R8 2.08718 -0.00008 0.00021 0.00015 0.00037 2.08755 R9 2.84737 -0.00004 -0.00003 0.00040 0.00037 2.84774 R10 3.56167 -0.00090 -0.00071 -0.00260 -0.00331 3.55836 R11 2.04869 -0.00010 -0.00008 -0.00025 -0.00033 2.04836 R12 2.80806 -0.00034 -0.00063 -0.00038 -0.00102 2.80704 R13 2.52494 -0.00029 -0.00026 -0.00013 -0.00039 2.52455 R14 2.51912 -0.00022 -0.00009 -0.00003 -0.00012 2.51900 R15 2.04271 -0.00011 -0.00015 -0.00027 -0.00042 2.04229 R16 2.03957 0.00021 0.00027 0.00050 0.00077 2.04034 R17 2.04344 0.00003 0.00001 -0.00002 -0.00001 2.04343 R18 2.04391 -0.00003 -0.00003 0.00003 0.00000 2.04391 R19 3.20583 -0.00009 0.00058 0.00042 0.00101 3.20683 R20 2.75142 0.00010 -0.00008 0.00033 0.00025 2.75166 A1 2.00962 0.00000 -0.00025 -0.00023 -0.00048 2.00914 A2 2.07886 0.00000 0.00037 0.00002 0.00040 2.07926 A3 2.19437 0.00001 -0.00014 0.00018 0.00004 2.19441 A4 2.00599 0.00000 0.00036 0.00011 0.00047 2.00646 A5 1.88940 0.00013 -0.00015 0.00032 0.00017 1.88957 A6 1.90379 -0.00005 -0.00008 -0.00038 -0.00047 1.90332 A7 1.99981 -0.00010 -0.00050 -0.00087 -0.00136 1.99845 A8 1.80183 0.00009 0.00013 0.00075 0.00089 1.80272 A9 1.85338 -0.00009 0.00027 0.00008 0.00035 1.85373 A10 1.98442 -0.00018 -0.00093 -0.00254 -0.00347 1.98095 A11 1.94127 0.00001 -0.00008 0.00004 -0.00005 1.94122 A12 1.81866 0.00009 0.00051 0.00049 0.00100 1.81966 A13 1.98208 0.00009 0.00007 0.00083 0.00090 1.98298 A14 1.92285 0.00002 0.00067 0.00125 0.00192 1.92477 A15 1.79777 0.00000 -0.00006 0.00025 0.00018 1.79795 A16 2.02734 -0.00010 0.00004 0.00001 0.00005 2.02738 A17 2.18405 0.00014 -0.00003 0.00051 0.00048 2.18453 A18 2.07107 -0.00003 -0.00002 -0.00045 -0.00047 2.07060 A19 1.96565 0.00010 -0.00019 -0.00018 -0.00037 1.96528 A20 2.13782 0.00008 0.00011 0.00014 0.00026 2.13807 A21 2.17968 -0.00019 0.00007 0.00003 0.00010 2.17977 A22 1.95371 -0.00009 0.00041 -0.00003 0.00038 1.95409 A23 2.13854 -0.00021 -0.00055 -0.00093 -0.00147 2.13707 A24 2.19080 0.00030 0.00012 0.00102 0.00115 2.19195 A25 2.15294 0.00008 0.00026 0.00081 0.00107 2.15401 A26 2.15793 0.00009 -0.00009 0.00016 0.00007 2.15800 A27 1.97230 -0.00018 -0.00018 -0.00096 -0.00114 1.97116 A28 2.15347 0.00005 -0.00005 0.00030 0.00026 2.15373 A29 2.15653 0.00003 -0.00016 -0.00011 -0.00027 2.15626 A30 1.97319 -0.00007 0.00020 -0.00020 0.00000 1.97319 A31 1.68717 0.00008 0.00024 -0.00037 -0.00014 1.68703 A32 1.86303 -0.00027 0.00049 -0.00165 -0.00115 1.86187 A33 1.94596 0.00007 0.00277 -0.00048 0.00228 1.94824 A34 2.04378 -0.00007 -0.00031 0.00040 0.00008 2.04385 D1 -3.11008 -0.00002 -0.00052 0.00083 0.00031 -3.10977 D2 0.91249 0.00000 -0.00001 0.00165 0.00164 0.91414 D3 -1.09700 0.00006 -0.00020 0.00159 0.00139 -1.09561 D4 0.00540 -0.00004 -0.00113 -0.00044 -0.00157 0.00383 D5 -2.25521 -0.00001 -0.00062 0.00038 -0.00023 -2.25544 D6 2.01848 0.00004 -0.00080 0.00032 -0.00049 2.01799 D7 0.00445 0.00001 -0.00037 -0.00230 -0.00267 0.00178 D8 3.10445 0.00004 -0.00072 -0.00018 -0.00090 3.10355 D9 -3.10904 0.00002 0.00028 -0.00093 -0.00065 -3.10969 D10 -0.00903 0.00005 -0.00007 0.00119 0.00111 -0.00792 D11 -0.95237 0.00000 0.00050 0.00030 0.00080 -0.95158 D12 2.17286 0.00008 0.00079 0.00436 0.00515 2.17801 D13 3.06676 -0.00003 0.00054 0.00058 0.00111 3.06787 D14 -0.09119 0.00004 0.00083 0.00463 0.00546 -0.08573 D15 1.08987 -0.00003 0.00046 0.00006 0.00051 1.09038 D16 -2.06808 0.00004 0.00075 0.00411 0.00487 -2.06322 D17 0.91788 0.00011 0.00163 0.00237 0.00400 0.92188 D18 3.05867 0.00014 0.00208 0.00273 0.00481 3.06348 D19 -1.11472 0.00003 0.00170 0.00215 0.00385 -1.11087 D20 3.13443 0.00007 0.00057 0.00235 0.00291 3.13734 D21 0.03159 0.00004 0.00089 0.00036 0.00124 0.03283 D22 -0.88493 0.00005 -0.00023 0.00133 0.00111 -0.88382 D23 2.29542 0.00002 0.00010 -0.00066 -0.00056 2.29486 D24 1.04056 0.00009 -0.00008 0.00189 0.00181 1.04237 D25 -2.06227 0.00006 0.00024 -0.00011 0.00014 -2.06213 D26 0.78320 0.00001 0.00092 0.00062 0.00154 0.78475 D27 -2.36817 -0.00002 0.00025 -0.00022 0.00004 -2.36813 D28 3.04826 -0.00015 -0.00039 -0.00217 -0.00256 3.04570 D29 -0.10311 -0.00018 -0.00106 -0.00301 -0.00406 -0.10718 D30 -1.15567 -0.00009 0.00041 -0.00008 0.00033 -1.15534 D31 1.97614 -0.00012 -0.00026 -0.00092 -0.00117 1.97497 D32 -1.01235 -0.00001 0.00110 0.00155 0.00266 -1.00969 D33 0.99236 0.00002 0.00430 0.00045 0.00475 0.99711 D34 3.13594 0.00014 0.00156 0.00362 0.00518 3.14112 D35 -1.14254 0.00018 0.00476 0.00252 0.00727 -1.13527 D36 1.01599 0.00003 0.00119 0.00188 0.00306 1.01905 D37 3.02069 0.00006 0.00438 0.00078 0.00516 3.02585 D38 0.11740 -0.00006 -0.00095 -0.00157 -0.00252 0.11488 D39 -3.00724 -0.00013 -0.00126 -0.00575 -0.00701 -3.01425 D40 -3.01413 -0.00003 -0.00027 -0.00071 -0.00098 -3.01511 D41 0.14441 -0.00010 -0.00058 -0.00489 -0.00546 0.13894 D42 -3.12695 -0.00003 0.00057 -0.00004 0.00054 -3.12641 D43 0.02276 -0.00008 0.00105 -0.00181 -0.00075 0.02201 D44 0.00364 -0.00007 -0.00017 -0.00099 -0.00116 0.00248 D45 -3.12984 -0.00011 0.00031 -0.00275 -0.00245 -3.13229 D46 0.01969 -0.00009 -0.00015 -0.00228 -0.00243 0.01726 D47 -3.12232 -0.00015 0.00089 -0.00547 -0.00458 -3.12690 D48 -3.14055 -0.00001 0.00020 0.00233 0.00253 -3.13803 D49 0.00063 -0.00007 0.00124 -0.00087 0.00037 0.00100 D50 0.07600 -0.00006 -0.00178 -0.00265 -0.00443 0.07157 D51 -1.86067 0.00018 -0.00320 -0.00052 -0.00372 -1.86439 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.012473 0.001800 NO RMS Displacement 0.003200 0.001200 NO Predicted change in Energy=-7.433983D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.899543 0.367238 -0.372947 2 6 0 -0.406069 0.253320 -0.546275 3 6 0 -1.337337 2.705524 -0.232175 4 6 0 -2.361159 1.618590 -0.212919 5 1 0 -2.503099 -0.527435 -0.411904 6 1 0 -3.405340 1.890269 -0.108953 7 1 0 -1.764827 3.715692 -0.101253 8 1 0 -0.031492 -0.776635 -0.709677 9 6 0 -0.202756 2.403058 0.712374 10 6 0 0.268695 0.998379 0.607081 11 6 0 0.311862 3.322320 1.533862 12 6 0 1.159217 0.416674 1.410495 13 1 0 1.133982 3.125352 2.207146 14 1 0 -0.052388 4.336578 1.599874 15 1 0 1.479984 -0.609977 1.299228 16 1 0 1.636991 0.922332 2.238674 17 16 0 -0.530575 2.552775 -1.926726 18 8 0 -0.017056 0.944397 -1.755944 19 8 0 -1.597682 2.673866 -2.910037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507808 0.000000 3 C 2.409040 2.641823 0.000000 4 C 1.343346 2.407793 1.493320 0.000000 5 H 1.079925 2.241689 3.441414 2.159900 0.000000 6 H 2.157948 3.444776 2.226310 1.083943 2.598290 7 H 3.362159 3.745970 1.104685 2.183098 4.318064 8 H 2.216178 1.108068 3.749489 3.378049 2.501922 9 C 2.863838 2.499382 1.506962 2.475936 3.891448 10 C 2.461716 1.529918 2.489585 2.823684 3.324046 11 C 4.154364 3.776395 2.493829 3.619251 5.150789 12 C 3.541062 2.511126 3.764304 4.058709 4.198219 13 H 4.844208 4.266340 3.497708 4.510328 5.781923 14 H 4.802048 4.626451 2.769085 4.000512 5.806191 15 H 3.895167 2.776394 4.612488 4.691213 4.335867 16 H 4.431227 3.518184 4.258110 4.741338 5.125206 17 S 3.010793 2.684892 1.883003 2.675981 3.958944 18 O 2.406148 1.446450 2.677047 2.886222 3.186400 19 O 3.442161 3.586970 2.690674 2.995154 4.160382 6 7 8 9 10 6 H 0.000000 7 H 2.454284 0.000000 8 H 4.342360 4.853414 0.000000 9 C 3.345754 2.196603 3.487407 0.000000 10 C 3.847947 3.467094 2.230389 1.485421 0.000000 11 C 4.308967 2.672261 4.685380 1.335933 2.502297 12 C 5.031439 4.660358 2.708672 2.507601 1.332999 13 H 5.243585 3.752373 5.009160 2.131413 2.798740 14 H 4.488518 2.492344 5.610651 2.132784 3.497471 15 H 5.665739 5.585836 2.519531 3.500627 2.129108 16 H 5.645649 4.985027 3.789868 2.811905 2.130755 17 S 3.465181 2.491607 3.579841 2.663594 3.078175 18 O 3.884291 3.670529 2.014158 2.873111 2.380851 19 O 3.424576 3.000434 4.381836 3.891146 4.319807 11 12 13 14 15 11 C 0.000000 12 C 3.029193 0.000000 13 H 1.080735 2.823513 0.000000 14 H 1.079702 4.107250 1.800923 0.000000 15 H 4.108835 1.081334 3.859626 5.187192 0.000000 16 H 2.830666 1.081591 2.259936 3.862531 1.804212 17 S 3.643840 4.307595 4.493049 3.980894 4.944910 18 O 4.072533 3.418837 4.667711 4.771755 3.740492 19 O 4.880070 5.600214 5.818194 5.048944 6.162269 16 17 18 19 16 H 0.000000 17 S 4.970639 0.000000 18 O 4.323578 1.696982 0.000000 19 O 6.327733 1.456118 2.611775 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168465 1.365196 1.330832 2 6 0 -0.401876 1.456700 -0.061943 3 6 0 0.332960 -0.958441 0.716731 4 6 0 0.537363 0.132265 1.716024 5 1 0 0.272758 2.266499 1.916507 6 1 0 0.995630 -0.113683 2.667041 7 1 0 0.654683 -1.951924 1.077030 8 1 0 -0.675928 2.479391 -0.388766 9 6 0 -1.070801 -0.940410 0.168951 10 6 0 -1.526810 0.427484 -0.187978 11 6 0 -1.797179 -2.051538 0.018997 12 6 0 -2.761954 0.760348 -0.562822 13 1 0 -2.799647 -2.057292 -0.384753 14 1 0 -1.448307 -3.035836 0.293227 15 1 0 -3.054878 1.769398 -0.818355 16 1 0 -3.573441 0.050024 -0.645080 17 16 0 1.372304 -0.432671 -0.762805 18 8 0 0.613266 1.064063 -1.014593 19 8 0 2.735641 -0.268248 -0.278497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6663268 0.9796191 0.8630793 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2042930850 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 0.000433 -0.000206 -0.000458 Ang= 0.08 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) = -0.340837172032E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9990 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 -0.000084651 0.000133563 -0.000069733 2 6 0.000008883 -0.000032223 0.000068304 3 6 0.000467972 0.000131976 -0.000491661 4 6 -0.000169484 -0.000203426 0.000074058 5 1 0.000016068 0.000000966 -0.000021982 6 1 0.000051865 0.000058049 -0.000031495 7 1 -0.000085102 -0.000164889 0.000048710 8 1 0.000025189 0.000034227 0.000023362 9 6 -0.000304866 -0.000034474 -0.000161580 10 6 0.000158576 0.000052120 0.000233549 11 6 0.000022468 -0.000150993 -0.000163141 12 6 0.000021594 0.000121815 -0.000245717 13 1 -0.000063378 0.000019870 0.000073390 14 1 0.000076705 0.000077347 0.000020999 15 1 -0.000038345 -0.000050024 0.000102023 16 1 0.000053331 -0.000050998 -0.000012050 17 16 -0.000000603 -0.000080499 0.000545703 18 8 -0.000105644 0.000154804 -0.000045627 19 8 -0.000050576 -0.000017209 0.000052888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545703 RMS 0.000154113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000537855 RMS 0.000080478 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -1.05D-05 DEPred=-7.43D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 5.0454D+00 7.0574D-02 Trust test= 1.41D+00 RLast= 2.35D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00581 0.01038 0.01260 0.01370 0.01485 Eigenvalues --- 0.01615 0.01959 0.02347 0.02865 0.02908 Eigenvalues --- 0.03092 0.03358 0.04392 0.05073 0.06648 Eigenvalues --- 0.07413 0.08026 0.10214 0.10873 0.12459 Eigenvalues --- 0.13496 0.15616 0.15758 0.15947 0.16008 Eigenvalues --- 0.16023 0.16184 0.18639 0.20228 0.22386 Eigenvalues --- 0.23468 0.24119 0.25287 0.26691 0.28167 Eigenvalues --- 0.29293 0.30382 0.31383 0.31589 0.31725 Eigenvalues --- 0.32481 0.34562 0.36516 0.37233 0.37247 Eigenvalues --- 0.37630 0.38040 0.54452 0.58822 0.66889 Eigenvalues --- 0.76786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.78485402D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58850 -0.46901 -0.34295 0.22310 0.00035 Iteration 1 RMS(Cart)= 0.00296921 RMS(Int)= 0.00000567 Iteration 2 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84934 0.00006 0.00034 -0.00028 0.00006 2.84941 R2 2.53856 -0.00010 -0.00007 -0.00026 -0.00033 2.53822 R3 2.04076 -0.00001 -0.00038 0.00023 -0.00016 2.04060 R4 2.09394 -0.00003 -0.00040 0.00017 -0.00023 2.09372 R5 2.89113 -0.00001 0.00056 -0.00009 0.00047 2.89159 R6 2.73339 -0.00003 0.00018 -0.00030 -0.00012 2.73327 R7 2.82197 0.00010 0.00117 -0.00034 0.00083 2.82279 R8 2.08755 -0.00011 0.00001 -0.00018 -0.00017 2.08738 R9 2.84774 -0.00017 -0.00014 -0.00043 -0.00057 2.84717 R10 3.55836 -0.00054 -0.00205 -0.00110 -0.00315 3.55521 R11 2.04836 -0.00004 -0.00017 -0.00008 -0.00025 2.04810 R12 2.80704 -0.00005 -0.00051 0.00007 -0.00044 2.80660 R13 2.52455 -0.00007 -0.00021 -0.00007 -0.00028 2.52427 R14 2.51900 -0.00008 -0.00032 0.00013 -0.00019 2.51881 R15 2.04229 -0.00001 -0.00029 0.00013 -0.00016 2.04214 R16 2.04034 0.00005 0.00059 -0.00018 0.00040 2.04075 R17 2.04343 0.00003 0.00002 0.00005 0.00006 2.04349 R18 2.04391 -0.00001 -0.00006 0.00006 -0.00001 2.04390 R19 3.20683 -0.00018 -0.00022 0.00062 0.00040 3.20723 R20 2.75166 0.00000 0.00041 -0.00009 0.00032 2.75198 A1 2.00914 -0.00001 -0.00022 0.00005 -0.00016 2.00897 A2 2.07926 -0.00001 0.00030 -0.00035 -0.00005 2.07921 A3 2.19441 0.00002 -0.00009 0.00028 0.00018 2.19459 A4 2.00646 0.00000 0.00081 -0.00047 0.00035 2.00681 A5 1.88957 0.00011 0.00056 0.00076 0.00132 1.89089 A6 1.90332 -0.00005 -0.00048 -0.00029 -0.00077 1.90255 A7 1.99845 -0.00004 -0.00106 0.00031 -0.00075 1.99770 A8 1.80272 0.00003 0.00035 -0.00013 0.00021 1.80293 A9 1.85373 -0.00007 -0.00030 -0.00026 -0.00057 1.85316 A10 1.98095 -0.00009 -0.00247 -0.00019 -0.00266 1.97828 A11 1.94122 0.00004 0.00017 -0.00032 -0.00014 1.94108 A12 1.81966 0.00005 0.00014 0.00077 0.00091 1.82056 A13 1.98298 0.00003 0.00065 -0.00022 0.00042 1.98340 A14 1.92477 0.00003 0.00184 0.00004 0.00188 1.92665 A15 1.79795 -0.00006 -0.00004 0.00004 0.00000 1.79796 A16 2.02738 -0.00005 -0.00006 -0.00013 -0.00019 2.02720 A17 2.18453 0.00010 0.00043 0.00043 0.00086 2.18539 A18 2.07060 -0.00005 -0.00036 -0.00036 -0.00072 2.06989 A19 1.96528 0.00011 -0.00002 0.00033 0.00031 1.96559 A20 2.13807 0.00003 0.00023 0.00004 0.00028 2.13835 A21 2.17977 -0.00014 -0.00024 -0.00037 -0.00061 2.17917 A22 1.95409 -0.00013 0.00019 -0.00043 -0.00024 1.95385 A23 2.13707 -0.00002 -0.00101 0.00037 -0.00063 2.13644 A24 2.19195 0.00015 0.00085 0.00005 0.00090 2.19286 A25 2.15401 0.00001 0.00064 -0.00020 0.00043 2.15444 A26 2.15800 0.00008 0.00029 0.00033 0.00061 2.15861 A27 1.97116 -0.00009 -0.00093 -0.00012 -0.00105 1.97011 A28 2.15373 0.00003 0.00025 0.00006 0.00031 2.15404 A29 2.15626 0.00006 -0.00013 0.00044 0.00031 2.15657 A30 1.97319 -0.00008 -0.00012 -0.00050 -0.00061 1.97258 A31 1.68703 0.00008 0.00042 -0.00013 0.00031 1.68734 A32 1.86187 -0.00013 -0.00089 -0.00009 -0.00098 1.86089 A33 1.94824 -0.00003 -0.00020 -0.00014 -0.00034 1.94790 A34 2.04385 -0.00004 -0.00022 -0.00011 -0.00032 2.04353 D1 -3.10977 0.00001 -0.00046 0.00023 -0.00023 -3.11000 D2 0.91414 -0.00003 -0.00017 -0.00048 -0.00065 0.91349 D3 -1.09561 0.00002 0.00013 -0.00042 -0.00028 -1.09589 D4 0.00383 0.00002 -0.00075 -0.00072 -0.00147 0.00236 D5 -2.25544 -0.00003 -0.00046 -0.00142 -0.00188 -2.25733 D6 2.01799 0.00002 -0.00015 -0.00137 -0.00152 2.01648 D7 0.00178 0.00004 -0.00060 0.00038 -0.00021 0.00157 D8 3.10355 0.00002 -0.00031 -0.00129 -0.00160 3.10196 D9 -3.10969 0.00004 -0.00029 0.00141 0.00112 -3.10857 D10 -0.00792 0.00001 -0.00001 -0.00026 -0.00026 -0.00818 D11 -0.95158 0.00005 0.00104 0.00162 0.00265 -0.94893 D12 2.17801 0.00006 0.00480 0.00084 0.00563 2.18364 D13 3.06787 -0.00002 0.00028 0.00134 0.00163 3.06950 D14 -0.08573 0.00000 0.00405 0.00057 0.00462 -0.08111 D15 1.09038 0.00001 0.00059 0.00152 0.00211 1.09250 D16 -2.06322 0.00003 0.00435 0.00074 0.00510 -2.05812 D17 0.92188 0.00006 0.00167 0.00118 0.00285 0.92472 D18 3.06348 0.00005 0.00257 0.00041 0.00299 3.06646 D19 -1.11087 -0.00001 0.00141 0.00057 0.00198 -1.10888 D20 3.13734 0.00002 0.00138 0.00015 0.00153 3.13887 D21 0.03283 0.00004 0.00109 0.00169 0.00278 0.03562 D22 -0.88382 0.00001 0.00030 -0.00060 -0.00030 -0.88412 D23 2.29486 0.00004 0.00001 0.00094 0.00095 2.29581 D24 1.04237 0.00000 0.00040 -0.00029 0.00011 1.04248 D25 -2.06213 0.00002 0.00011 0.00124 0.00136 -2.06078 D26 0.78475 0.00001 0.00079 0.00160 0.00239 0.78714 D27 -2.36813 -0.00001 -0.00085 0.00189 0.00105 -2.36708 D28 3.04570 -0.00005 -0.00193 0.00086 -0.00107 3.04463 D29 -0.10718 -0.00007 -0.00358 0.00115 -0.00242 -0.10960 D30 -1.15534 -0.00004 0.00059 0.00082 0.00141 -1.15393 D31 1.97497 -0.00006 -0.00105 0.00111 0.00006 1.97503 D32 -1.00969 0.00000 0.00087 0.00089 0.00177 -1.00792 D33 0.99711 -0.00004 0.00059 0.00067 0.00126 0.99837 D34 3.14112 0.00006 0.00276 0.00064 0.00340 -3.13867 D35 -1.13527 0.00002 0.00247 0.00042 0.00289 -1.13238 D36 1.01905 0.00004 0.00111 0.00086 0.00196 1.02101 D37 3.02585 0.00000 0.00082 0.00063 0.00145 3.02730 D38 0.11488 -0.00004 -0.00151 -0.00209 -0.00360 0.11128 D39 -3.01425 -0.00006 -0.00540 -0.00128 -0.00668 -3.02094 D40 -3.01511 -0.00002 0.00016 -0.00239 -0.00222 -3.01733 D41 0.13894 -0.00004 -0.00372 -0.00158 -0.00531 0.13364 D42 -3.12641 -0.00007 -0.00078 -0.00158 -0.00236 -3.12877 D43 0.02201 -0.00004 0.00007 -0.00157 -0.00151 0.02050 D44 0.00248 -0.00008 -0.00262 -0.00125 -0.00387 -0.00139 D45 -3.13229 -0.00006 -0.00177 -0.00124 -0.00302 -3.13530 D46 0.01726 -0.00010 -0.00335 -0.00219 -0.00553 0.01173 D47 -3.12690 -0.00004 -0.00296 -0.00004 -0.00300 -3.12990 D48 -3.13803 -0.00008 0.00095 -0.00308 -0.00214 -3.14016 D49 0.00100 -0.00002 0.00133 -0.00093 0.00040 0.00140 D50 0.07157 -0.00005 -0.00159 -0.00140 -0.00299 0.06857 D51 -1.86439 0.00007 -0.00075 -0.00120 -0.00195 -1.86634 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.013608 0.001800 NO RMS Displacement 0.002969 0.001200 NO Predicted change in Energy=-3.405621D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901364 0.367405 -0.372363 2 6 0 -0.407782 0.252323 -0.544270 3 6 0 -1.336751 2.705302 -0.233207 4 6 0 -2.362022 1.619133 -0.213998 5 1 0 -2.505512 -0.526732 -0.412132 6 1 0 -3.405797 1.892782 -0.112548 7 1 0 -1.765821 3.714661 -0.101963 8 1 0 -0.033399 -0.777818 -0.706110 9 6 0 -0.204002 2.402619 0.712990 10 6 0 0.268388 0.998486 0.607877 11 6 0 0.309978 3.321514 1.535044 12 6 0 1.162892 0.418026 1.407595 13 1 0 1.129508 3.123938 2.211167 14 1 0 -0.052423 4.336735 1.599925 15 1 0 1.482446 -0.609135 1.297219 16 1 0 1.644192 0.924316 2.233338 17 16 0 -0.528202 2.551696 -1.924974 18 8 0 -0.018376 0.941877 -1.754606 19 8 0 -1.594546 2.675192 -2.909061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507841 0.000000 3 C 2.409131 2.641372 0.000000 4 C 1.343170 2.407550 1.493758 0.000000 5 H 1.079841 2.241619 3.441519 2.159764 0.000000 6 H 2.158146 3.444645 2.226140 1.083809 2.598905 7 H 3.360894 3.745355 1.104596 2.181569 4.316568 8 H 2.216352 1.107947 3.748931 3.377873 2.502161 9 C 2.863760 2.499199 1.506660 2.475925 3.891521 10 C 2.463120 1.530166 2.489401 2.824843 3.325843 11 C 4.153913 3.776063 2.493621 3.618954 5.150482 12 C 3.544076 2.510826 3.764581 4.061678 4.202518 13 H 4.843478 4.266364 3.497521 4.509616 5.781215 14 H 4.802508 4.626691 2.769737 4.001240 5.806834 15 H 3.897603 2.775996 4.612544 4.693494 4.339641 16 H 4.435177 3.518136 4.259317 4.745732 5.130701 17 S 3.011197 2.684765 1.881335 2.675820 3.959187 18 O 2.405464 1.446387 2.676272 2.885277 3.185104 19 O 3.443088 3.587609 2.688412 2.994603 4.161349 6 7 8 9 10 6 H 0.000000 7 H 2.451301 0.000000 8 H 4.342520 4.852694 0.000000 9 C 3.345584 2.196561 3.486850 0.000000 10 C 3.849469 3.466913 2.229998 1.485190 0.000000 11 C 4.308459 2.672694 4.684570 1.335784 2.501565 12 C 5.035737 4.660892 2.707194 2.507884 1.332898 13 H 5.242555 3.752659 5.008648 2.131451 2.798144 14 H 4.488940 2.493818 5.610420 2.133175 3.497283 15 H 5.669387 5.586068 2.517850 3.500870 2.129218 16 H 5.651858 4.986767 3.788394 2.812945 2.130836 17 S 3.464046 2.491497 3.579961 2.661988 3.076094 18 O 3.882678 3.670575 2.014179 2.873543 2.380497 19 O 3.422467 2.998272 4.383315 3.889365 4.318649 11 12 13 14 15 11 C 0.000000 12 C 3.028852 0.000000 13 H 1.080652 2.822906 0.000000 14 H 1.079916 4.107342 1.800404 0.000000 15 H 4.108679 1.081368 3.859494 5.187396 0.000000 16 H 2.830954 1.081588 2.259143 3.863201 1.803871 17 S 3.642374 4.303296 4.492563 3.979654 4.941264 18 O 4.073363 3.416039 4.669730 4.772745 3.737879 19 O 4.878013 5.597479 5.817094 5.046764 6.160152 16 17 18 19 16 H 0.000000 17 S 4.965806 0.000000 18 O 4.320664 1.697193 0.000000 19 O 6.324497 1.456286 2.611792 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170162 1.364451 1.333044 2 6 0 -0.402307 1.457139 -0.058815 3 6 0 0.334412 -0.958364 0.715417 4 6 0 0.540208 0.131394 1.716111 5 1 0 0.275861 2.265294 1.919020 6 1 0 1.001289 -0.116151 2.665200 7 1 0 0.656492 -1.951192 1.076925 8 1 0 -0.677720 2.479744 -0.384348 9 6 0 -1.070192 -0.940209 0.170639 10 6 0 -1.526726 0.427198 -0.186523 11 6 0 -1.796982 -2.051005 0.021559 12 6 0 -2.760403 0.759770 -0.566067 13 1 0 -2.800991 -2.056580 -0.378119 14 1 0 -1.447724 -3.036133 0.293149 15 1 0 -3.053689 1.769235 -0.819685 16 1 0 -3.571380 0.049357 -0.652450 17 16 0 1.369748 -0.432189 -0.764665 18 8 0 0.612432 1.066309 -1.012540 19 8 0 2.734175 -0.270159 -0.282116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654293 0.9801591 0.8636982 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2274619177 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 -0.000230 -0.000383 0.000064 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) = -0.340876371471E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9990 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 0.000016317 0.000018208 -0.000064560 2 6 0.000006914 0.000019629 0.000147214 3 6 0.000026092 0.000013228 -0.000109199 4 6 -0.000045837 -0.000033230 -0.000013979 5 1 -0.000010257 -0.000043843 0.000014198 6 1 -0.000008193 0.000015391 0.000020547 7 1 0.000031615 0.000024617 0.000001562 8 1 -0.000006386 -0.000033478 -0.000012807 9 6 -0.000090720 -0.000012143 -0.000095924 10 6 0.000035651 -0.000136899 -0.000018775 11 6 -0.000004813 0.000155204 0.000052029 12 6 -0.000034653 0.000029745 0.000020163 13 1 0.000025396 -0.000014993 0.000041930 14 1 0.000031528 -0.000038830 0.000000382 15 1 0.000021497 -0.000011608 0.000005694 16 1 0.000044143 -0.000017379 -0.000013315 17 16 -0.000059352 -0.000061215 0.000100562 18 8 -0.000024076 0.000154809 -0.000082499 19 8 0.000045134 -0.000027216 0.000006776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155204 RMS 0.000055558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147850 RMS 0.000030521 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -3.92D-06 DEPred=-3.41D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D+00 5.9966D-02 Trust test= 1.15D+00 RLast= 2.00D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00522 0.01019 0.01307 0.01364 0.01490 Eigenvalues --- 0.01611 0.01965 0.02217 0.02836 0.02917 Eigenvalues --- 0.03010 0.03439 0.04485 0.05114 0.06713 Eigenvalues --- 0.07425 0.08001 0.10209 0.10943 0.12478 Eigenvalues --- 0.13556 0.15333 0.15680 0.15950 0.16007 Eigenvalues --- 0.16033 0.16188 0.18508 0.20041 0.22024 Eigenvalues --- 0.22420 0.23698 0.25439 0.26694 0.28307 Eigenvalues --- 0.29464 0.30412 0.31405 0.31587 0.31670 Eigenvalues --- 0.32551 0.34761 0.36776 0.37216 0.37251 Eigenvalues --- 0.37602 0.37827 0.54399 0.59014 0.67891 Eigenvalues --- 0.76616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.04549113D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95201 0.16347 -0.11491 -0.04868 0.04812 Iteration 1 RMS(Cart)= 0.00107031 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84941 0.00000 -0.00002 0.00008 0.00005 2.84946 R2 2.53822 0.00003 -0.00001 0.00005 0.00003 2.53826 R3 2.04060 0.00004 -0.00004 0.00017 0.00012 2.04073 R4 2.09372 0.00003 -0.00006 0.00013 0.00006 2.09378 R5 2.89159 -0.00003 0.00000 -0.00011 -0.00011 2.89148 R6 2.73327 0.00008 0.00020 0.00015 0.00035 2.73362 R7 2.82279 0.00006 0.00015 0.00015 0.00030 2.82309 R8 2.08738 0.00001 -0.00008 0.00009 0.00002 2.08740 R9 2.84717 0.00002 -0.00007 0.00013 0.00006 2.84723 R10 3.55521 -0.00009 0.00014 -0.00067 -0.00053 3.55467 R11 2.04810 0.00001 -0.00001 0.00005 0.00003 2.04814 R12 2.80660 0.00010 -0.00002 0.00028 0.00026 2.80687 R13 2.52427 0.00015 0.00000 0.00020 0.00021 2.52447 R14 2.51881 0.00003 -0.00005 0.00011 0.00005 2.51886 R15 2.04214 0.00005 -0.00002 0.00013 0.00011 2.04224 R16 2.04075 -0.00005 0.00006 -0.00015 -0.00010 2.04065 R17 2.04349 0.00002 0.00002 0.00004 0.00005 2.04354 R18 2.04390 0.00000 -0.00002 0.00002 0.00000 2.04391 R19 3.20723 -0.00010 -0.00042 0.00018 -0.00024 3.20699 R20 2.75198 -0.00004 0.00005 0.00000 0.00004 2.75203 A1 2.00897 0.00000 0.00002 0.00003 0.00005 2.00902 A2 2.07921 -0.00001 -0.00001 -0.00011 -0.00012 2.07909 A3 2.19459 0.00001 -0.00001 0.00010 0.00009 2.19468 A4 2.00681 -0.00002 0.00012 -0.00021 -0.00009 2.00672 A5 1.89089 0.00005 0.00016 0.00026 0.00042 1.89131 A6 1.90255 -0.00003 -0.00008 -0.00008 -0.00016 1.90239 A7 1.99770 -0.00001 -0.00013 0.00014 0.00001 1.99772 A8 1.80293 0.00002 0.00005 -0.00006 0.00000 1.80293 A9 1.85316 -0.00002 -0.00017 -0.00008 -0.00025 1.85291 A10 1.97828 0.00001 -0.00021 0.00017 -0.00004 1.97825 A11 1.94108 0.00001 0.00014 -0.00024 -0.00009 1.94098 A12 1.82056 0.00000 -0.00021 0.00030 0.00008 1.82065 A13 1.98340 -0.00001 0.00008 -0.00017 -0.00009 1.98331 A14 1.92665 0.00000 0.00027 -0.00014 0.00013 1.92678 A15 1.79796 -0.00001 -0.00007 0.00011 0.00004 1.79799 A16 2.02720 -0.00001 -0.00002 -0.00010 -0.00011 2.02708 A17 2.18539 0.00002 0.00006 0.00017 0.00024 2.18563 A18 2.06989 -0.00001 -0.00004 -0.00006 -0.00010 2.06978 A19 1.96559 0.00001 0.00009 0.00006 0.00015 1.96574 A20 2.13835 0.00001 0.00004 -0.00001 0.00003 2.13838 A21 2.17917 -0.00002 -0.00014 -0.00005 -0.00019 2.17898 A22 1.95385 -0.00004 -0.00006 -0.00012 -0.00018 1.95367 A23 2.13644 0.00001 -0.00008 0.00012 0.00004 2.13647 A24 2.19286 0.00002 0.00015 0.00001 0.00016 2.19301 A25 2.15444 -0.00001 0.00005 -0.00009 -0.00004 2.15440 A26 2.15861 0.00002 0.00009 0.00007 0.00016 2.15878 A27 1.97011 -0.00001 -0.00014 0.00002 -0.00013 1.96998 A28 2.15404 0.00000 0.00005 -0.00002 0.00003 2.15407 A29 2.15657 0.00004 0.00002 0.00020 0.00022 2.15679 A30 1.97258 -0.00003 -0.00007 -0.00018 -0.00026 1.97232 A31 1.68734 0.00003 0.00001 0.00012 0.00013 1.68747 A32 1.86089 0.00003 -0.00024 0.00050 0.00025 1.86114 A33 1.94790 -0.00003 -0.00002 -0.00036 -0.00039 1.94751 A34 2.04353 0.00001 0.00010 -0.00014 -0.00003 2.04351 D1 -3.11000 0.00002 0.00003 0.00019 0.00022 -3.10979 D2 0.91349 0.00000 -0.00005 -0.00005 -0.00010 0.91339 D3 -1.09589 0.00001 0.00011 -0.00006 0.00005 -1.09584 D4 0.00236 0.00002 0.00001 0.00083 0.00083 0.00320 D5 -2.25733 0.00001 -0.00007 0.00059 0.00052 -2.25681 D6 2.01648 0.00002 0.00009 0.00058 0.00067 2.01715 D7 0.00157 0.00002 -0.00010 0.00012 0.00002 0.00159 D8 3.10196 0.00002 0.00003 0.00066 0.00069 3.10265 D9 -3.10857 0.00001 -0.00008 -0.00056 -0.00064 -3.10921 D10 -0.00818 0.00001 0.00006 -0.00003 0.00003 -0.00815 D11 -0.94893 0.00000 0.00008 0.00058 0.00066 -0.94827 D12 2.18364 0.00001 0.00088 0.00124 0.00212 2.18576 D13 3.06950 -0.00001 -0.00014 0.00053 0.00040 3.06990 D14 -0.08111 0.00001 0.00067 0.00119 0.00186 -0.07926 D15 1.09250 -0.00001 -0.00003 0.00058 0.00055 1.09304 D16 -2.05812 0.00000 0.00077 0.00123 0.00201 -2.05611 D17 0.92472 0.00001 -0.00017 0.00037 0.00021 0.92493 D18 3.06646 -0.00001 -0.00003 0.00005 0.00002 3.06649 D19 -1.10888 -0.00003 -0.00022 0.00015 -0.00007 -1.10896 D20 3.13887 0.00000 0.00022 0.00000 0.00022 3.13909 D21 0.03562 0.00000 0.00009 -0.00051 -0.00041 0.03520 D22 -0.88412 0.00000 0.00028 -0.00030 -0.00002 -0.88414 D23 2.29581 0.00000 0.00015 -0.00080 -0.00065 2.29516 D24 1.04248 -0.00001 0.00015 -0.00013 0.00003 1.04250 D25 -2.06078 -0.00001 0.00002 -0.00063 -0.00061 -2.06138 D26 0.78714 0.00000 -0.00023 0.00078 0.00055 0.78769 D27 -2.36708 -0.00001 -0.00056 0.00099 0.00043 -2.36666 D28 3.04463 0.00001 -0.00032 0.00066 0.00034 3.04497 D29 -0.10960 0.00001 -0.00066 0.00087 0.00021 -0.10938 D30 -1.15393 0.00000 0.00000 0.00048 0.00047 -1.15346 D31 1.97503 -0.00001 -0.00034 0.00069 0.00035 1.97538 D32 -1.00792 0.00000 -0.00021 0.00030 0.00009 -1.00783 D33 0.99837 -0.00001 -0.00029 0.00009 -0.00020 0.99817 D34 -3.13867 -0.00002 0.00003 -0.00001 0.00002 -3.13865 D35 -1.13238 -0.00003 -0.00006 -0.00022 -0.00028 -1.13266 D36 1.02101 0.00000 -0.00015 0.00019 0.00004 1.02105 D37 3.02730 -0.00001 -0.00024 -0.00002 -0.00026 3.02705 D38 0.11128 -0.00001 0.00004 -0.00091 -0.00086 0.11042 D39 -3.02094 -0.00002 -0.00079 -0.00159 -0.00238 -3.02332 D40 -3.01733 -0.00001 0.00038 -0.00112 -0.00074 -3.01806 D41 0.13364 -0.00002 -0.00045 -0.00180 -0.00225 0.13138 D42 -3.12877 -0.00001 -0.00020 -0.00047 -0.00067 -3.12944 D43 0.02050 -0.00001 -0.00011 -0.00029 -0.00040 0.02010 D44 -0.00139 -0.00002 -0.00057 -0.00023 -0.00080 -0.00219 D45 -3.13530 -0.00001 -0.00049 -0.00005 -0.00054 -3.13584 D46 0.01173 0.00000 -0.00067 -0.00009 -0.00076 0.01097 D47 -3.12990 -0.00004 -0.00077 -0.00099 -0.00177 -3.13167 D48 -3.14016 0.00001 0.00025 0.00066 0.00091 -3.13925 D49 0.00140 -0.00002 0.00014 -0.00024 -0.00010 0.00129 D50 0.06857 0.00000 0.00024 -0.00046 -0.00023 0.06835 D51 -1.86634 -0.00004 0.00050 -0.00097 -0.00046 -1.86681 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004802 0.001800 NO RMS Displacement 0.001070 0.001200 YES Predicted change in Energy=-3.397625D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.902056 0.367625 -0.372404 2 6 0 -0.408403 0.252069 -0.543614 3 6 0 -1.336723 2.705439 -0.233588 4 6 0 -2.362490 1.619517 -0.214539 5 1 0 -2.506310 -0.526541 -0.411677 6 1 0 -3.406153 1.893631 -0.112997 7 1 0 -1.765513 3.714954 -0.102557 8 1 0 -0.034346 -0.778258 -0.705252 9 6 0 -0.204535 2.402488 0.713244 10 6 0 0.268020 0.998251 0.608295 11 6 0 0.309181 3.321274 1.535763 12 6 0 1.163930 0.418317 1.406863 13 1 0 1.127950 3.123266 2.212771 14 1 0 -0.052713 4.336636 1.600424 15 1 0 1.484047 -0.608651 1.296046 16 1 0 1.646734 0.924939 2.231525 17 16 0 -0.527567 2.551299 -1.924702 18 8 0 -0.018415 0.941424 -1.754095 19 8 0 -1.593228 2.674641 -2.909582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507868 0.000000 3 C 2.409200 2.641386 0.000000 4 C 1.343188 2.407626 1.493917 0.000000 5 H 1.079907 2.241619 3.441707 2.159887 0.000000 6 H 2.158308 3.444802 2.226234 1.083827 2.599261 7 H 3.360963 3.745377 1.104604 2.181692 4.316783 8 H 2.216343 1.107980 3.748973 3.377925 2.502030 9 C 2.863717 2.499111 1.506692 2.476004 3.891378 10 C 2.463470 1.530107 2.489670 2.825351 3.325995 11 C 4.153878 3.776076 2.493763 3.619027 5.150261 12 C 3.545227 2.510822 3.765007 4.062938 4.203631 13 H 4.843307 4.266357 3.497694 4.509575 5.780715 14 H 4.802621 4.626781 2.770033 4.001487 5.806822 15 H 3.899043 2.776068 4.612994 4.694938 4.341200 16 H 4.436773 3.518200 4.260044 4.747583 5.132357 17 S 3.011193 2.684784 1.881053 2.675784 3.959516 18 O 2.405497 1.446571 2.676121 2.885261 3.185377 19 O 3.443105 3.587544 2.688436 2.994714 4.161828 6 7 8 9 10 6 H 0.000000 7 H 2.451332 0.000000 8 H 4.342676 4.852745 0.000000 9 C 3.345440 2.196532 3.486867 0.000000 10 C 3.849872 3.467137 2.229981 1.485330 0.000000 11 C 4.308164 2.672720 4.684690 1.335892 2.501665 12 C 5.037081 4.661309 2.707155 2.508135 1.332926 13 H 5.242069 3.752728 5.008760 2.131576 2.798127 14 H 4.488836 2.494056 5.610581 2.133323 3.497428 15 H 5.671055 5.586527 2.517832 3.501132 2.129286 16 H 5.653920 4.987539 3.788347 2.813454 2.130987 17 S 3.464255 2.491348 3.579983 2.661813 3.075872 18 O 3.882868 3.670476 2.014357 2.873519 2.380370 19 O 3.423093 2.998554 4.383115 3.889397 4.318563 11 12 13 14 15 11 C 0.000000 12 C 3.028922 0.000000 13 H 1.080708 2.822681 0.000000 14 H 1.079865 4.107422 1.800334 0.000000 15 H 4.108781 1.081396 3.859325 5.187498 0.000000 16 H 2.831175 1.081588 2.258789 3.863429 1.803742 17 S 3.642502 4.302336 4.492945 3.979878 4.940151 18 O 4.073594 3.415148 4.670183 4.772991 3.736775 19 O 4.878359 5.596840 5.817609 5.047333 6.159297 16 17 18 19 16 H 0.000000 17 S 4.964559 0.000000 18 O 4.319509 1.697068 0.000000 19 O 6.323748 1.456309 2.611365 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170991 1.363647 1.334131 2 6 0 -0.402186 1.457249 -0.057405 3 6 0 0.334656 -0.958852 0.714892 4 6 0 0.541117 0.130322 1.716322 5 1 0 0.276509 2.264169 1.920753 6 1 0 1.002111 -0.118142 2.665232 7 1 0 0.656597 -1.951992 1.075691 8 1 0 -0.677430 2.480177 -0.382179 9 6 0 -1.070285 -0.940055 0.170918 10 6 0 -1.526746 0.427637 -0.185823 11 6 0 -1.797626 -2.050629 0.021893 12 6 0 -2.759893 0.760338 -0.567070 13 1 0 -2.802138 -2.055599 -0.376682 14 1 0 -1.448609 -3.036037 0.292573 15 1 0 -3.052786 1.769856 -0.821046 16 1 0 -3.570725 0.050019 -0.655565 17 16 0 1.369157 -0.432049 -0.765191 18 8 0 0.612280 1.066733 -1.011828 19 8 0 2.733944 -0.270186 -0.283531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651348 0.9801474 0.8638056 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2239517545 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 -0.000210 -0.000094 0.000091 Ang= -0.03 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) = -0.340879805005E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9990 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 0.000022342 0.000030746 -0.000008709 2 6 -0.000024181 0.000020003 0.000057054 3 6 -0.000026791 -0.000057756 -0.000046474 4 6 0.000033898 -0.000007013 0.000027661 5 1 -0.000000810 -0.000006248 -0.000005827 6 1 0.000008769 0.000000831 -0.000006471 7 1 0.000027726 0.000019647 -0.000000600 8 1 -0.000011635 -0.000012283 -0.000014423 9 6 -0.000007824 0.000012498 0.000013945 10 6 0.000050024 -0.000038321 -0.000028737 11 6 -0.000047133 0.000029130 -0.000004660 12 6 -0.000020744 0.000054373 -0.000030107 13 1 0.000013900 -0.000013554 0.000008511 14 1 0.000011212 -0.000029427 -0.000006228 15 1 -0.000007286 -0.000009311 0.000009549 16 1 0.000000759 -0.000012363 0.000002033 17 16 -0.000048592 -0.000024359 0.000003698 18 8 -0.000014636 0.000055675 0.000008509 19 8 0.000041002 -0.000012267 0.000021276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057756 RMS 0.000026117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047611 RMS 0.000013401 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 DE= -3.43D-07 DEPred=-3.40D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.12D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00441 0.01169 0.01302 0.01388 0.01489 Eigenvalues --- 0.01635 0.01935 0.02225 0.02823 0.02917 Eigenvalues --- 0.03166 0.03615 0.04444 0.05035 0.06612 Eigenvalues --- 0.07480 0.08103 0.10186 0.10968 0.12384 Eigenvalues --- 0.13542 0.14805 0.15720 0.15948 0.16010 Eigenvalues --- 0.16021 0.16198 0.17689 0.20098 0.21745 Eigenvalues --- 0.22792 0.23727 0.25421 0.26744 0.28302 Eigenvalues --- 0.29597 0.30471 0.31427 0.31607 0.31766 Eigenvalues --- 0.32601 0.34515 0.36899 0.37155 0.37246 Eigenvalues --- 0.37433 0.38176 0.54931 0.59203 0.69458 Eigenvalues --- 0.77283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.31003914D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06350 0.02546 -0.16890 0.07559 0.00435 Iteration 1 RMS(Cart)= 0.00062585 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84946 -0.00004 0.00003 -0.00011 -0.00008 2.84938 R2 2.53826 -0.00003 -0.00002 -0.00004 -0.00006 2.53820 R3 2.04073 0.00001 0.00005 -0.00001 0.00004 2.04077 R4 2.09378 0.00001 0.00003 0.00002 0.00004 2.09382 R5 2.89148 -0.00003 -0.00004 -0.00011 -0.00014 2.89134 R6 2.73362 0.00000 0.00005 0.00004 0.00009 2.73371 R7 2.82309 -0.00003 -0.00001 -0.00005 -0.00006 2.82303 R8 2.08740 0.00001 -0.00006 0.00007 0.00001 2.08741 R9 2.84723 -0.00001 -0.00009 0.00008 -0.00001 2.84722 R10 3.55467 -0.00003 0.00002 -0.00022 -0.00020 3.55447 R11 2.04814 -0.00001 0.00001 -0.00003 -0.00002 2.04812 R12 2.80687 0.00000 0.00007 0.00001 0.00008 2.80695 R13 2.52447 -0.00002 0.00002 -0.00003 -0.00001 2.52447 R14 2.51886 -0.00004 0.00000 -0.00010 -0.00010 2.51876 R15 2.04224 0.00002 0.00003 0.00004 0.00007 2.04232 R16 2.04065 -0.00003 -0.00004 -0.00007 -0.00011 2.04054 R17 2.04354 0.00001 0.00001 0.00002 0.00003 2.04357 R18 2.04391 0.00000 0.00000 -0.00001 -0.00002 2.04389 R19 3.20699 -0.00005 -0.00012 -0.00008 -0.00020 3.20679 R20 2.75203 -0.00005 0.00001 -0.00003 -0.00003 2.75200 A1 2.00902 0.00000 0.00004 0.00002 0.00006 2.00908 A2 2.07909 0.00000 -0.00006 -0.00004 -0.00009 2.07899 A3 2.19468 0.00000 0.00002 0.00001 0.00003 2.19471 A4 2.00672 -0.00001 -0.00002 -0.00011 -0.00012 2.00660 A5 1.89131 0.00001 0.00015 0.00010 0.00025 1.89156 A6 1.90239 -0.00001 -0.00004 0.00001 -0.00003 1.90235 A7 1.99772 0.00001 0.00005 0.00010 0.00015 1.99787 A8 1.80293 0.00000 -0.00005 0.00000 -0.00005 1.80288 A9 1.85291 -0.00001 -0.00012 -0.00012 -0.00024 1.85267 A10 1.97825 0.00001 0.00007 0.00011 0.00017 1.97842 A11 1.94098 -0.00001 0.00000 -0.00017 -0.00017 1.94081 A12 1.82065 0.00001 -0.00003 0.00011 0.00009 1.82073 A13 1.98331 -0.00001 -0.00005 -0.00010 -0.00015 1.98316 A14 1.92678 -0.00001 0.00002 -0.00011 -0.00009 1.92669 A15 1.79799 0.00000 -0.00002 0.00019 0.00017 1.79816 A16 2.02708 0.00000 -0.00003 -0.00004 -0.00007 2.02702 A17 2.18563 0.00000 0.00006 0.00004 0.00009 2.18572 A18 2.06978 -0.00001 -0.00003 0.00000 -0.00003 2.06975 A19 1.96574 0.00000 0.00008 -0.00001 0.00008 1.96582 A20 2.13838 0.00000 0.00001 0.00002 0.00003 2.13841 A21 2.17898 0.00000 -0.00009 -0.00001 -0.00010 2.17888 A22 1.95367 -0.00001 -0.00008 0.00000 -0.00009 1.95359 A23 2.13647 0.00002 0.00008 0.00003 0.00011 2.13658 A24 2.19301 -0.00001 0.00000 -0.00003 -0.00002 2.19299 A25 2.15440 -0.00001 -0.00006 -0.00006 -0.00011 2.15429 A26 2.15878 0.00000 0.00007 0.00002 0.00009 2.15886 A27 1.96998 0.00001 -0.00001 0.00004 0.00003 1.97001 A28 2.15407 0.00000 0.00001 -0.00002 -0.00001 2.15406 A29 2.15679 0.00001 0.00007 0.00007 0.00014 2.15693 A30 1.97232 -0.00001 -0.00008 -0.00005 -0.00013 1.97219 A31 1.68747 -0.00001 0.00004 -0.00003 0.00000 1.68748 A32 1.86114 0.00002 0.00000 0.00009 0.00009 1.86123 A33 1.94751 -0.00001 -0.00023 0.00005 -0.00018 1.94733 A34 2.04351 0.00001 -0.00001 0.00005 0.00003 2.04354 D1 -3.10979 0.00001 -0.00001 0.00025 0.00023 -3.10956 D2 0.91339 0.00000 -0.00020 0.00011 -0.00009 0.91329 D3 -1.09584 0.00000 -0.00012 0.00019 0.00007 -1.09577 D4 0.00320 0.00001 0.00006 0.00000 0.00006 0.00326 D5 -2.25681 0.00000 -0.00013 -0.00014 -0.00027 -2.25708 D6 2.01715 0.00000 -0.00005 -0.00005 -0.00010 2.01705 D7 0.00159 0.00001 0.00019 -0.00016 0.00003 0.00162 D8 3.10265 0.00000 -0.00002 -0.00015 -0.00018 3.10248 D9 -3.10921 0.00001 0.00012 0.00010 0.00022 -3.10899 D10 -0.00815 0.00000 -0.00010 0.00011 0.00001 -0.00814 D11 -0.94827 0.00001 0.00021 0.00045 0.00066 -0.94761 D12 2.18576 0.00000 0.00025 0.00033 0.00058 2.18634 D13 3.06990 0.00000 0.00006 0.00043 0.00049 3.07039 D14 -0.07926 0.00000 0.00011 0.00031 0.00041 -0.07884 D15 1.09304 0.00000 0.00017 0.00045 0.00062 1.09367 D16 -2.05611 -0.00001 0.00022 0.00033 0.00054 -2.05556 D17 0.92493 0.00000 -0.00011 0.00007 -0.00004 0.92489 D18 3.06649 -0.00002 -0.00018 -0.00005 -0.00023 3.06626 D19 -1.10896 -0.00001 -0.00020 0.00002 -0.00019 -1.10914 D20 3.13909 0.00000 -0.00008 0.00011 0.00003 3.13912 D21 0.03520 0.00001 0.00012 0.00010 0.00022 0.03542 D22 -0.88414 -0.00001 -0.00008 -0.00009 -0.00017 -0.88431 D23 2.29516 0.00000 0.00012 -0.00011 0.00001 2.29517 D24 1.04250 0.00000 -0.00012 0.00011 -0.00001 1.04250 D25 -2.06138 0.00001 0.00008 0.00010 0.00018 -2.06120 D26 0.78769 0.00001 0.00008 0.00062 0.00070 0.78839 D27 -2.36666 0.00001 0.00006 0.00095 0.00101 -2.36565 D28 3.04497 0.00001 0.00013 0.00053 0.00066 3.04563 D29 -0.10938 0.00001 0.00011 0.00086 0.00097 -0.10841 D30 -1.15346 0.00000 0.00012 0.00046 0.00058 -1.15287 D31 1.97538 0.00000 0.00010 0.00080 0.00090 1.97628 D32 -1.00783 0.00000 -0.00010 0.00010 0.00000 -1.00783 D33 0.99817 0.00000 -0.00033 0.00016 -0.00017 0.99800 D34 -3.13865 -0.00001 -0.00017 -0.00004 -0.00021 -3.13886 D35 -1.13266 -0.00002 -0.00040 0.00003 -0.00038 -1.13304 D36 1.02105 0.00000 -0.00011 0.00002 -0.00009 1.02096 D37 3.02705 0.00000 -0.00035 0.00009 -0.00026 3.02679 D38 0.11042 -0.00001 -0.00014 -0.00076 -0.00090 0.10952 D39 -3.02332 0.00000 -0.00019 -0.00063 -0.00082 -3.02414 D40 -3.01806 -0.00001 -0.00013 -0.00110 -0.00123 -3.01929 D41 0.13138 0.00000 -0.00017 -0.00097 -0.00114 0.13024 D42 -3.12944 0.00000 -0.00032 -0.00006 -0.00038 -3.12982 D43 0.02010 0.00000 -0.00014 -0.00033 -0.00047 0.01964 D44 -0.00219 0.00000 -0.00034 0.00031 -0.00003 -0.00222 D45 -3.13584 0.00000 -0.00016 0.00004 -0.00011 -3.13595 D46 0.01097 -0.00001 -0.00039 -0.00001 -0.00040 0.01057 D47 -3.13167 0.00001 -0.00007 -0.00012 -0.00019 -3.13186 D48 -3.13925 -0.00002 -0.00034 -0.00015 -0.00049 -3.13974 D49 0.00129 0.00000 -0.00002 -0.00026 -0.00028 0.00101 D50 0.06835 0.00000 0.00014 -0.00016 -0.00002 0.06833 D51 -1.86681 -0.00002 0.00019 -0.00026 -0.00008 -1.86688 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002204 0.001800 NO RMS Displacement 0.000626 0.001200 YES Predicted change in Energy=-8.423092D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.902244 0.367871 -0.372137 2 6 0 -0.408657 0.251983 -0.543329 3 6 0 -1.336529 2.705519 -0.233911 4 6 0 -2.362494 1.619834 -0.214558 5 1 0 -2.506623 -0.526238 -0.411372 6 1 0 -3.406092 1.894227 -0.113221 7 1 0 -1.764932 3.715232 -0.103089 8 1 0 -0.034952 -0.778498 -0.704958 9 6 0 -0.204605 2.402463 0.713194 10 6 0 0.268231 0.998283 0.608126 11 6 0 0.308543 3.320986 1.536356 12 6 0 1.164594 0.418655 1.406317 13 1 0 1.126934 3.122660 2.213792 14 1 0 -0.053313 4.336292 1.601155 15 1 0 1.484581 -0.608391 1.295707 16 1 0 1.647900 0.925406 2.230594 17 16 0 -0.527409 2.550925 -1.924880 18 8 0 -0.018564 0.941097 -1.753970 19 8 0 -1.592960 2.674011 -2.909890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507826 0.000000 3 C 2.409094 2.641311 0.000000 4 C 1.343157 2.407610 1.493884 0.000000 5 H 1.079928 2.241540 3.441636 2.159892 0.000000 6 H 2.158323 3.444790 2.226174 1.083817 2.599344 7 H 3.360962 3.745316 1.104611 2.181788 4.316852 8 H 2.216238 1.108002 3.748914 3.377860 2.501796 9 C 2.863474 2.499010 1.506686 2.475826 3.891172 10 C 2.463595 1.530030 2.489766 2.825571 3.326163 11 C 4.153410 3.776009 2.493774 3.618571 5.149751 12 C 3.545557 2.510780 3.765064 4.063301 4.204123 13 H 4.842707 4.266209 3.497700 4.509043 5.780024 14 H 4.802165 4.626734 2.770114 4.001034 5.806306 15 H 3.899407 2.776085 4.613067 4.695303 4.341725 16 H 4.437181 3.518178 4.260212 4.748079 5.132963 17 S 3.011131 2.684757 1.880944 2.675756 3.959410 18 O 2.405473 1.446617 2.675966 2.885217 3.185290 19 O 3.442982 3.587395 2.688422 2.994709 4.161606 6 7 8 9 10 6 H 0.000000 7 H 2.451443 0.000000 8 H 4.342602 4.852699 0.000000 9 C 3.345263 2.196429 3.486897 0.000000 10 C 3.850158 3.467188 2.230036 1.485374 0.000000 11 C 4.307582 2.672547 4.684788 1.335890 2.501636 12 C 5.037607 4.661314 2.707317 2.508111 1.332870 13 H 5.241409 3.752595 5.008803 2.131543 2.797947 14 H 4.488195 2.493953 5.610665 2.133321 3.497399 15 H 5.671584 5.586563 2.518050 3.501131 2.129243 16 H 5.654637 4.987648 3.788502 2.813535 2.131008 17 S 3.464128 2.491184 3.579913 2.661893 3.075689 18 O 3.882764 3.670291 2.014373 2.873517 2.380130 19 O 3.422991 2.998641 4.382800 3.889473 4.318395 11 12 13 14 15 11 C 0.000000 12 C 3.028739 0.000000 13 H 1.080748 2.822247 0.000000 14 H 1.079808 4.107206 1.800336 0.000000 15 H 4.108647 1.081411 3.858955 5.187322 0.000000 16 H 2.831015 1.081580 2.258232 3.863219 1.803669 17 S 3.643070 4.301897 4.493588 3.980606 4.939793 18 O 4.073955 3.414706 4.670601 4.773408 3.736426 19 O 4.878872 5.596461 5.818180 5.048090 6.158934 16 17 18 19 16 H 0.000000 17 S 4.964095 0.000000 18 O 4.319039 1.696962 0.000000 19 O 6.323398 1.456295 2.611105 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171239 1.362505 1.335149 2 6 0 -0.401964 1.457293 -0.056251 3 6 0 0.334618 -0.959423 0.714110 4 6 0 0.541229 0.128883 1.716403 5 1 0 0.277015 2.262637 1.922362 6 1 0 1.002364 -0.120413 2.665015 7 1 0 0.656353 -1.952989 1.073942 8 1 0 -0.676830 2.480618 -0.380168 9 6 0 -1.070449 -0.939948 0.170502 10 6 0 -1.526582 0.428005 -0.185842 11 6 0 -1.798414 -2.050141 0.021711 12 6 0 -2.759458 0.760989 -0.567525 13 1 0 -2.803188 -2.054434 -0.376318 14 1 0 -1.449794 -3.035757 0.291918 15 1 0 -3.052231 1.770743 -0.820764 16 1 0 -3.570341 0.050867 -0.657027 17 16 0 1.369051 -0.431705 -0.765556 18 8 0 0.612443 1.067287 -1.011014 19 8 0 2.733873 -0.270159 -0.283937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651965 0.9801187 0.8638621 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2277424161 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 -0.000284 -0.000006 0.000090 Ang= -0.03 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) = -0.340880804710E-01 A.U. after 9 cycles NFock= 8 Conv=0.81D-08 -V/T= 0.9990 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 0.000006237 -0.000016767 -0.000011329 2 6 -0.000003368 -0.000006524 0.000006712 3 6 -0.000011062 -0.000023743 -0.000015046 4 6 0.000006460 0.000021862 0.000013425 5 1 -0.000001936 0.000001119 0.000001593 6 1 0.000001181 -0.000004506 0.000000003 7 1 0.000011036 0.000015528 -0.000000545 8 1 -0.000004454 -0.000002870 -0.000005139 9 6 0.000021191 0.000003241 0.000024284 10 6 -0.000022860 0.000021276 -0.000022864 11 6 -0.000016827 0.000006801 -0.000001950 12 6 0.000020611 -0.000000906 0.000015375 13 1 0.000004774 -0.000003657 -0.000001096 14 1 -0.000002578 -0.000008506 -0.000001161 15 1 0.000000522 -0.000005082 -0.000000651 16 1 -0.000000987 -0.000002203 0.000002928 17 16 -0.000029948 -0.000008162 -0.000017151 18 8 -0.000000209 0.000013538 0.000002435 19 8 0.000022218 -0.000000438 0.000010176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029948 RMS 0.000012105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027681 RMS 0.000005689 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 DE= -1.00D-07 DEPred=-8.42D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.53D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00363 0.01135 0.01282 0.01352 0.01496 Eigenvalues --- 0.01627 0.01935 0.02310 0.02866 0.02954 Eigenvalues --- 0.03217 0.03595 0.04482 0.04961 0.06436 Eigenvalues --- 0.07368 0.08014 0.10144 0.10883 0.12492 Eigenvalues --- 0.13306 0.15338 0.15715 0.15930 0.15996 Eigenvalues --- 0.16019 0.16182 0.17710 0.20254 0.22530 Eigenvalues --- 0.22790 0.23654 0.25498 0.26726 0.28478 Eigenvalues --- 0.29408 0.30542 0.31342 0.31567 0.31673 Eigenvalues --- 0.32640 0.34832 0.36649 0.37224 0.37273 Eigenvalues --- 0.37465 0.38376 0.56478 0.60695 0.70030 Eigenvalues --- 0.77012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.29614 -0.26064 -0.06587 0.03286 -0.00249 Iteration 1 RMS(Cart)= 0.00038370 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 -0.00001 -0.00002 0.00002 -0.00001 2.84937 R2 2.53820 0.00001 -0.00001 0.00003 0.00002 2.53822 R3 2.04077 0.00000 0.00002 -0.00001 0.00001 2.04078 R4 2.09382 0.00000 0.00002 0.00000 0.00002 2.09384 R5 2.89134 0.00001 -0.00006 0.00006 0.00001 2.89134 R6 2.73371 0.00000 0.00004 -0.00001 0.00003 2.73374 R7 2.82303 -0.00001 -0.00003 -0.00001 -0.00004 2.82299 R8 2.08741 0.00001 0.00001 0.00003 0.00004 2.08746 R9 2.84722 0.00001 0.00002 0.00002 0.00004 2.84726 R10 3.55447 0.00000 0.00001 -0.00008 -0.00007 3.55440 R11 2.04812 0.00000 0.00000 -0.00001 -0.00001 2.04811 R12 2.80695 -0.00001 0.00004 -0.00003 0.00002 2.80697 R13 2.52447 -0.00001 0.00001 -0.00002 -0.00001 2.52446 R14 2.51876 0.00003 -0.00002 0.00008 0.00005 2.51881 R15 2.04232 0.00000 0.00003 0.00000 0.00003 2.04235 R16 2.04054 -0.00001 -0.00005 0.00000 -0.00004 2.04050 R17 2.04357 0.00001 0.00001 0.00001 0.00002 2.04359 R18 2.04389 0.00000 0.00000 0.00001 0.00000 2.04389 R19 3.20679 -0.00001 -0.00008 -0.00001 -0.00009 3.20671 R20 2.75200 -0.00002 -0.00002 -0.00003 -0.00004 2.75196 A1 2.00908 0.00000 0.00002 -0.00001 0.00001 2.00909 A2 2.07899 0.00001 -0.00003 0.00003 0.00000 2.07900 A3 2.19471 0.00000 0.00001 -0.00002 -0.00001 2.19470 A4 2.00660 0.00000 -0.00005 -0.00001 -0.00006 2.00654 A5 1.89156 0.00000 0.00005 0.00003 0.00008 1.89164 A6 1.90235 0.00000 0.00001 -0.00002 -0.00002 1.90234 A7 1.99787 0.00000 0.00007 0.00003 0.00010 1.99797 A8 1.80288 0.00000 -0.00002 -0.00001 -0.00003 1.80285 A9 1.85267 0.00000 -0.00006 -0.00003 -0.00009 1.85258 A10 1.97842 0.00001 0.00012 0.00002 0.00014 1.97856 A11 1.94081 0.00000 -0.00005 -0.00008 -0.00013 1.94068 A12 1.82073 0.00000 0.00000 0.00007 0.00007 1.82081 A13 1.98316 -0.00001 -0.00006 -0.00005 -0.00011 1.98305 A14 1.92669 0.00000 -0.00007 -0.00005 -0.00012 1.92657 A15 1.79816 0.00001 0.00005 0.00011 0.00016 1.79832 A16 2.02702 0.00000 -0.00002 -0.00001 -0.00003 2.02698 A17 2.18572 -0.00001 0.00001 -0.00002 -0.00001 2.18572 A18 2.06975 0.00000 0.00001 0.00003 0.00004 2.06979 A19 1.96582 0.00000 0.00002 -0.00004 -0.00002 1.96580 A20 2.13841 -0.00001 0.00000 -0.00003 -0.00003 2.13838 A21 2.17888 0.00001 -0.00002 0.00007 0.00005 2.17893 A22 1.95359 0.00000 -0.00002 0.00004 0.00001 1.95360 A23 2.13658 0.00000 0.00005 -0.00004 0.00001 2.13659 A24 2.19299 0.00000 -0.00003 0.00000 -0.00003 2.19296 A25 2.15429 0.00000 -0.00005 0.00000 -0.00004 2.15425 A26 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15886 A27 1.97001 0.00001 0.00003 0.00002 0.00005 1.97006 A28 2.15406 0.00000 -0.00001 -0.00001 -0.00002 2.15404 A29 2.15693 0.00000 0.00004 0.00001 0.00005 2.15698 A30 1.97219 0.00000 -0.00003 0.00000 -0.00003 1.97216 A31 1.68748 0.00000 0.00000 0.00000 0.00000 1.68748 A32 1.86123 0.00001 0.00006 0.00002 0.00008 1.86132 A33 1.94733 0.00000 -0.00005 0.00006 0.00001 1.94734 A34 2.04354 0.00000 0.00002 0.00000 0.00002 2.04356 D1 -3.10956 0.00000 0.00008 -0.00003 0.00005 -3.10950 D2 0.91329 0.00000 -0.00001 -0.00010 -0.00011 0.91319 D3 -1.09577 0.00000 0.00004 -0.00007 -0.00003 -1.09580 D4 0.00326 0.00000 0.00009 0.00007 0.00016 0.00342 D5 -2.25708 0.00000 0.00000 0.00000 0.00000 -2.25708 D6 2.01705 0.00000 0.00004 0.00003 0.00007 2.01712 D7 0.00162 0.00000 0.00001 0.00010 0.00011 0.00173 D8 3.10248 0.00000 0.00002 0.00005 0.00007 3.10255 D9 -3.10899 0.00000 0.00001 -0.00001 0.00000 -3.10900 D10 -0.00814 0.00000 0.00002 -0.00006 -0.00004 -0.00818 D11 -0.94761 0.00000 0.00014 0.00019 0.00034 -0.94727 D12 2.18634 0.00000 0.00009 0.00030 0.00039 2.18673 D13 3.07039 0.00000 0.00011 0.00015 0.00026 3.07066 D14 -0.07884 0.00000 0.00006 0.00025 0.00031 -0.07853 D15 1.09367 0.00000 0.00014 0.00017 0.00031 1.09398 D16 -2.05556 0.00000 0.00009 0.00027 0.00036 -2.05521 D17 0.92489 0.00000 -0.00008 0.00007 -0.00001 0.92488 D18 3.06626 0.00000 -0.00015 0.00004 -0.00010 3.06616 D19 -1.10914 0.00000 -0.00011 0.00006 -0.00005 -1.10919 D20 3.13912 0.00000 -0.00002 -0.00008 -0.00011 3.13902 D21 0.03542 0.00000 -0.00003 -0.00003 -0.00007 0.03536 D22 -0.88431 -0.00001 -0.00004 -0.00021 -0.00025 -0.88457 D23 2.29517 0.00000 -0.00005 -0.00016 -0.00021 2.29496 D24 1.04250 0.00000 0.00000 -0.00008 -0.00008 1.04241 D25 -2.06120 0.00000 -0.00001 -0.00003 -0.00004 -2.06125 D26 0.78839 0.00001 0.00016 0.00031 0.00047 0.78885 D27 -2.36565 0.00000 0.00028 0.00039 0.00068 -2.36497 D28 3.04563 0.00001 0.00023 0.00022 0.00045 3.04608 D29 -0.10841 0.00001 0.00036 0.00030 0.00066 -0.10775 D30 -1.15287 0.00000 0.00015 0.00021 0.00035 -1.15252 D31 1.97628 0.00000 0.00027 0.00029 0.00056 1.97684 D32 -1.00783 0.00000 -0.00004 0.00005 0.00001 -1.00782 D33 0.99800 0.00000 -0.00008 0.00012 0.00004 0.99804 D34 -3.13886 -0.00001 -0.00015 0.00001 -0.00014 -3.13900 D35 -1.13304 0.00000 -0.00019 0.00008 -0.00011 -1.13314 D36 1.02096 0.00000 -0.00008 0.00003 -0.00005 1.02092 D37 3.02679 0.00000 -0.00012 0.00010 -0.00001 3.02678 D38 0.10952 0.00000 -0.00020 -0.00030 -0.00050 0.10902 D39 -3.02414 0.00000 -0.00014 -0.00041 -0.00055 -3.02469 D40 -3.01929 0.00000 -0.00032 -0.00039 -0.00071 -3.02000 D41 0.13024 0.00000 -0.00027 -0.00049 -0.00077 0.12948 D42 -3.12982 0.00000 -0.00006 0.00001 -0.00006 -3.12987 D43 0.01964 0.00000 -0.00011 0.00004 -0.00007 0.01956 D44 -0.00222 0.00000 0.00008 0.00010 0.00018 -0.00204 D45 -3.13595 0.00000 0.00003 0.00013 0.00016 -3.13579 D46 0.01057 0.00000 0.00002 -0.00010 -0.00008 0.01050 D47 -3.13186 0.00000 -0.00004 0.00003 -0.00001 -3.13187 D48 -3.13974 0.00000 -0.00004 0.00002 -0.00002 -3.13976 D49 0.00101 0.00000 -0.00010 0.00014 0.00004 0.00106 D50 0.06833 0.00000 0.00006 -0.00007 -0.00001 0.06832 D51 -1.86688 -0.00001 0.00001 -0.00011 -0.00010 -1.86698 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001136 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-1.860029D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,8) 1.108 -DE/DX = 0.0 ! ! R5 R(2,10) 1.53 -DE/DX = 0.0 ! ! R6 R(2,18) 1.4466 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4939 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1046 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5067 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8809 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0838 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4854 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3359 -DE/DX = 0.0 ! ! R14 R(10,12) 1.3329 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0807 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0798 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0814 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.697 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,4) 115.1118 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.1176 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.7475 -DE/DX = 0.0 ! ! A4 A(1,2,8) 114.9695 -DE/DX = 0.0 ! ! A5 A(1,2,10) 108.3784 -DE/DX = 0.0 ! ! A6 A(1,2,18) 108.9968 -DE/DX = 0.0 ! ! A7 A(8,2,10) 114.4695 -DE/DX = 0.0 ! ! A8 A(8,2,18) 103.2974 -DE/DX = 0.0 ! ! A9 A(10,2,18) 106.1502 -DE/DX = 0.0 ! ! A10 A(4,3,7) 113.3552 -DE/DX = 0.0 ! ! A11 A(4,3,9) 111.2003 -DE/DX = 0.0 ! ! A12 A(4,3,17) 104.3204 -DE/DX = 0.0 ! ! A13 A(7,3,9) 113.6269 -DE/DX = 0.0 ! ! A14 A(7,3,17) 110.3914 -DE/DX = 0.0 ! ! A15 A(9,3,17) 103.027 -DE/DX = 0.0 ! ! A16 A(1,4,3) 116.1395 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.2327 -DE/DX = 0.0 ! ! A18 A(3,4,6) 118.5881 -DE/DX = 0.0 ! ! A19 A(3,9,10) 112.6333 -DE/DX = 0.0 ! ! A20 A(3,9,11) 122.5217 -DE/DX = 0.0 ! ! A21 A(10,9,11) 124.8407 -DE/DX = 0.0 ! ! A22 A(2,10,9) 111.9322 -DE/DX = 0.0 ! ! A23 A(2,10,12) 122.4171 -DE/DX = 0.0 ! ! A24 A(9,10,12) 125.6491 -DE/DX = 0.0 ! ! A25 A(9,11,13) 123.4317 -DE/DX = 0.0 ! ! A26 A(9,11,14) 123.6938 -DE/DX = 0.0 ! ! A27 A(13,11,14) 112.8732 -DE/DX = 0.0 ! ! A28 A(10,12,15) 123.4185 -DE/DX = 0.0 ! ! A29 A(10,12,16) 123.5832 -DE/DX = 0.0 ! ! A30 A(15,12,16) 112.9983 -DE/DX = 0.0 ! ! A31 A(3,17,18) 96.6852 -DE/DX = 0.0 ! ! A32 A(3,17,19) 106.6409 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.574 -DE/DX = 0.0 ! ! A34 A(2,18,17) 117.0862 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -178.1644 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 52.3278 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) -62.7828 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 0.1867 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -129.3211 -DE/DX = 0.0 ! ! D6 D(5,1,2,18) 115.5683 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0928 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 177.7588 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -178.1323 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.4663 -DE/DX = 0.0 ! ! D11 D(1,2,10,9) -54.2939 -DE/DX = 0.0 ! ! D12 D(1,2,10,12) 125.2683 -DE/DX = 0.0 ! ! D13 D(8,2,10,9) 175.9205 -DE/DX = 0.0 ! ! D14 D(8,2,10,12) -4.5173 -DE/DX = 0.0 ! ! D15 D(18,2,10,9) 62.6626 -DE/DX = 0.0 ! ! D16 D(18,2,10,12) -117.7752 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) 52.9923 -DE/DX = 0.0 ! ! D18 D(8,2,18,17) 175.6837 -DE/DX = 0.0 ! ! D19 D(10,2,18,17) -63.5493 -DE/DX = 0.0 ! ! D20 D(7,3,4,1) 179.8585 -DE/DX = 0.0 ! ! D21 D(7,3,4,6) 2.0295 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -50.6675 -DE/DX = 0.0 ! ! D23 D(9,3,4,6) 131.5035 -DE/DX = 0.0 ! ! D24 D(17,3,4,1) 59.7307 -DE/DX = 0.0 ! ! D25 D(17,3,4,6) -118.0982 -DE/DX = 0.0 ! ! D26 D(4,3,9,10) 45.1714 -DE/DX = 0.0 ! ! D27 D(4,3,9,11) -135.5417 -DE/DX = 0.0 ! ! D28 D(7,3,9,10) 174.5016 -DE/DX = 0.0 ! ! D29 D(7,3,9,11) -6.2114 -DE/DX = 0.0 ! ! D30 D(17,3,9,10) -66.0547 -DE/DX = 0.0 ! ! D31 D(17,3,9,11) 113.2323 -DE/DX = 0.0 ! ! D32 D(4,3,17,18) -57.7442 -DE/DX = 0.0 ! ! D33 D(4,3,17,19) 57.1812 -DE/DX = 0.0 ! ! D34 D(7,3,17,18) -179.8435 -DE/DX = 0.0 ! ! D35 D(7,3,17,19) -64.9182 -DE/DX = 0.0 ! ! D36 D(9,3,17,18) 58.4969 -DE/DX = 0.0 ! ! D37 D(9,3,17,19) 173.4222 -DE/DX = 0.0 ! ! D38 D(3,9,10,2) 6.2748 -DE/DX = 0.0 ! ! D39 D(3,9,10,12) -173.2703 -DE/DX = 0.0 ! ! D40 D(11,9,10,2) -172.9926 -DE/DX = 0.0 ! ! D41 D(11,9,10,12) 7.4622 -DE/DX = 0.0 ! ! D42 D(3,9,11,13) -179.3253 -DE/DX = 0.0 ! ! D43 D(3,9,11,14) 1.1251 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -0.1272 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -179.6768 -DE/DX = 0.0 ! ! D46 D(2,10,12,15) 0.6058 -DE/DX = 0.0 ! ! D47 D(2,10,12,16) -179.4423 -DE/DX = 0.0 ! ! D48 D(9,10,12,15) -179.8939 -DE/DX = 0.0 ! ! D49 D(9,10,12,16) 0.058 -DE/DX = 0.0 ! ! D50 D(3,17,18,2) 3.9148 -DE/DX = 0.0 ! ! D51 D(19,17,18,2) -106.9644 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.902244 0.367871 -0.372137 2 6 0 -0.408657 0.251983 -0.543329 3 6 0 -1.336529 2.705519 -0.233911 4 6 0 -2.362494 1.619834 -0.214558 5 1 0 -2.506623 -0.526238 -0.411372 6 1 0 -3.406092 1.894227 -0.113221 7 1 0 -1.764932 3.715232 -0.103089 8 1 0 -0.034952 -0.778498 -0.704958 9 6 0 -0.204605 2.402463 0.713194 10 6 0 0.268231 0.998283 0.608126 11 6 0 0.308543 3.320986 1.536356 12 6 0 1.164594 0.418655 1.406317 13 1 0 1.126934 3.122660 2.213792 14 1 0 -0.053313 4.336292 1.601155 15 1 0 1.484581 -0.608391 1.295707 16 1 0 1.647900 0.925406 2.230594 17 16 0 -0.527409 2.550925 -1.924880 18 8 0 -0.018564 0.941097 -1.753970 19 8 0 -1.592960 2.674011 -2.909890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507826 0.000000 3 C 2.409094 2.641311 0.000000 4 C 1.343157 2.407610 1.493884 0.000000 5 H 1.079928 2.241540 3.441636 2.159892 0.000000 6 H 2.158323 3.444790 2.226174 1.083817 2.599344 7 H 3.360962 3.745316 1.104611 2.181788 4.316852 8 H 2.216238 1.108002 3.748914 3.377860 2.501796 9 C 2.863474 2.499010 1.506686 2.475826 3.891172 10 C 2.463595 1.530030 2.489766 2.825571 3.326163 11 C 4.153410 3.776009 2.493774 3.618571 5.149751 12 C 3.545557 2.510780 3.765064 4.063301 4.204123 13 H 4.842707 4.266209 3.497700 4.509043 5.780024 14 H 4.802165 4.626734 2.770114 4.001034 5.806306 15 H 3.899407 2.776085 4.613067 4.695303 4.341725 16 H 4.437181 3.518178 4.260212 4.748079 5.132963 17 S 3.011131 2.684757 1.880944 2.675756 3.959410 18 O 2.405473 1.446617 2.675966 2.885217 3.185290 19 O 3.442982 3.587395 2.688422 2.994709 4.161606 6 7 8 9 10 6 H 0.000000 7 H 2.451443 0.000000 8 H 4.342602 4.852699 0.000000 9 C 3.345263 2.196429 3.486897 0.000000 10 C 3.850158 3.467188 2.230036 1.485374 0.000000 11 C 4.307582 2.672547 4.684788 1.335890 2.501636 12 C 5.037607 4.661314 2.707317 2.508111 1.332870 13 H 5.241409 3.752595 5.008803 2.131543 2.797947 14 H 4.488195 2.493953 5.610665 2.133321 3.497399 15 H 5.671584 5.586563 2.518050 3.501131 2.129243 16 H 5.654637 4.987648 3.788502 2.813535 2.131008 17 S 3.464128 2.491184 3.579913 2.661893 3.075689 18 O 3.882764 3.670291 2.014373 2.873517 2.380130 19 O 3.422991 2.998641 4.382800 3.889473 4.318395 11 12 13 14 15 11 C 0.000000 12 C 3.028739 0.000000 13 H 1.080748 2.822247 0.000000 14 H 1.079808 4.107206 1.800336 0.000000 15 H 4.108647 1.081411 3.858955 5.187322 0.000000 16 H 2.831015 1.081580 2.258232 3.863219 1.803669 17 S 3.643070 4.301897 4.493588 3.980606 4.939793 18 O 4.073955 3.414706 4.670601 4.773408 3.736426 19 O 4.878872 5.596461 5.818180 5.048090 6.158934 16 17 18 19 16 H 0.000000 17 S 4.964095 0.000000 18 O 4.319039 1.696962 0.000000 19 O 6.323398 1.456295 2.611105 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171239 1.362505 1.335149 2 6 0 -0.401964 1.457293 -0.056251 3 6 0 0.334618 -0.959423 0.714110 4 6 0 0.541229 0.128883 1.716403 5 1 0 0.277015 2.262637 1.922362 6 1 0 1.002364 -0.120413 2.665015 7 1 0 0.656353 -1.952989 1.073942 8 1 0 -0.676830 2.480618 -0.380168 9 6 0 -1.070449 -0.939948 0.170502 10 6 0 -1.526582 0.428005 -0.185842 11 6 0 -1.798414 -2.050141 0.021711 12 6 0 -2.759458 0.760989 -0.567525 13 1 0 -2.803188 -2.054434 -0.376318 14 1 0 -1.449794 -3.035757 0.291918 15 1 0 -3.052231 1.770743 -0.820764 16 1 0 -3.570341 0.050867 -0.657027 17 16 0 1.369051 -0.431705 -0.765556 18 8 0 0.612443 1.067287 -1.011014 19 8 0 2.733873 -0.270159 -0.283937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651965 0.9801187 0.8638621 ********************************************************************** 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99286 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71286 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60074 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52524 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41082 Alpha occ. eigenvalues -- -0.40025 -0.38629 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01177 -0.00285 0.01383 0.03074 0.04615 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11455 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14638 0.18445 0.18839 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20261 0.20497 0.20581 0.20898 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22678 0.23118 0.26574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269297 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838385 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.422800 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.062031 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.830683 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845596 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.818491 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850704 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.909726 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.047423 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384553 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.320857 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834863 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838195 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841005 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840574 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812519 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572703 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659595 Mulliken charges: 1 1 C -0.269297 2 C 0.161615 3 C -0.422800 4 C -0.062031 5 H 0.169317 6 H 0.154404 7 H 0.181509 8 H 0.149296 9 C 0.090274 10 C -0.047423 11 C -0.384553 12 C -0.320857 13 H 0.165137 14 H 0.161805 15 H 0.158995 16 H 0.159426 17 S 1.187481 18 O -0.572703 19 O -0.659595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099980 2 C 0.310911 3 C -0.241291 4 C 0.092373 9 C 0.090274 10 C -0.047423 11 C -0.057611 12 C -0.002436 17 S 1.187481 18 O -0.572703 19 O -0.659595 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6553 Y= -1.1143 Z= 0.5418 Tot= 3.8596 N-N= 3.512277424161D+02 E-N=-6.304252064238D+02 KE=-3.450291511896D+01 1\1\GINC-CX1-102-17-1\FOpt\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\02-Nov-2017\0 \\# opt freq pm6 geom=connectivity integral=grid=ultrafine\\Title Card Required\\0,1\C,-1.9022444596,0.3678713667,-0.3721368559\C,-0.4086570 365,0.251982902,-0.5433292659\C,-1.336529203,2.7055187958,-0.233910944 6\C,-2.3624937027,1.6198343235,-0.2145581345\H,-2.5066225578,-0.526237 7896,-0.4113722732\H,-3.4060924289,1.8942266788,-0.1132213071\H,-1.764 9322352,3.7152323235,-0.1030889192\H,-0.0349520323,-0.7784976339,-0.70 49577742\C,-0.2046053137,2.4024632151,0.7131935775\C,0.2682315,0.99828 33143,0.6081264131\C,0.3085433764,3.320985877,1.5363555928\C,1.1645939 277,0.4186548378,1.4063167823\H,1.1269337845,3.1226600057,2.2137916409 \H,-0.0533134949,4.3362920935,1.6011549736\H,1.4845809669,-0.608391048 1,1.2957065319\H,1.6478999199,0.9254063546,2.230593992\S,-0.5274085347 ,2.5509250153,-1.9248800114\O,-0.0185642334,0.94109684,-1.7539696029\O ,-1.5929603026,2.6740114782,-2.9098895751\\Version=ES64L-G09RevD.01\St ate=1-A\HF=-0.0340881\RMSD=8.104e-09\RMSF=1.210e-05\Dipole=0.4955319,0 .0736112,1.4334749\PG=C01 [X(C8H8O2S1)]\\@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 1 minutes 25.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 2 15:53:56 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,-1.9022444596,0.3678713667,-0.3721368559 C,0,-0.4086570365,0.251982902,-0.5433292659 C,0,-1.336529203,2.7055187958,-0.2339109446 C,0,-2.3624937027,1.6198343235,-0.2145581345 H,0,-2.5066225578,-0.5262377896,-0.4113722732 H,0,-3.4060924289,1.8942266788,-0.1132213071 H,0,-1.7649322352,3.7152323235,-0.1030889192 H,0,-0.0349520323,-0.7784976339,-0.7049577742 C,0,-0.2046053137,2.4024632151,0.7131935775 C,0,0.2682315,0.9982833143,0.6081264131 C,0,0.3085433764,3.320985877,1.5363555928 C,0,1.1645939277,0.4186548378,1.4063167823 H,0,1.1269337845,3.1226600057,2.2137916409 H,0,-0.0533134949,4.3362920935,1.6011549736 H,0,1.4845809669,-0.6083910481,1.2957065319 H,0,1.6478999199,0.9254063546,2.230593992 S,0,-0.5274085347,2.5509250153,-1.9248800114 O,0,-0.0185642334,0.94109684,-1.7539696029 O,0,-1.5929603026,2.6740114782,-2.9098895751 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0799 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.108 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.53 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.4466 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4939 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1046 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5067 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.8809 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0838 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4854 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3359 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.3329 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0798 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.697 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4563 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.1118 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.1176 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.7475 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 114.9695 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 108.3784 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 108.9968 calculate D2E/DX2 analytically ! ! A7 A(8,2,10) 114.4695 calculate D2E/DX2 analytically ! ! A8 A(8,2,18) 103.2974 calculate D2E/DX2 analytically ! ! A9 A(10,2,18) 106.1502 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 113.3552 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 111.2003 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 104.3204 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 113.6269 calculate D2E/DX2 analytically ! ! A14 A(7,3,17) 110.3914 calculate D2E/DX2 analytically ! ! A15 A(9,3,17) 103.027 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 116.1395 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.2327 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 118.5881 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 112.6333 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 122.5217 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 124.8407 calculate D2E/DX2 analytically ! ! A22 A(2,10,9) 111.9322 calculate D2E/DX2 analytically ! ! A23 A(2,10,12) 122.4171 calculate D2E/DX2 analytically ! ! A24 A(9,10,12) 125.6491 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 123.4317 calculate D2E/DX2 analytically ! ! A26 A(9,11,14) 123.6938 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 112.8732 calculate D2E/DX2 analytically ! ! A28 A(10,12,15) 123.4185 calculate D2E/DX2 analytically ! ! A29 A(10,12,16) 123.5832 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 112.9983 calculate D2E/DX2 analytically ! ! A31 A(3,17,18) 96.6852 calculate D2E/DX2 analytically ! ! A32 A(3,17,19) 106.6409 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.574 calculate D2E/DX2 analytically ! ! A34 A(2,18,17) 117.0862 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -178.1644 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 52.3278 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,18) -62.7828 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 0.1867 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) -129.3211 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,18) 115.5683 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0928 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 177.7588 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -178.1323 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.4663 calculate D2E/DX2 analytically ! ! D11 D(1,2,10,9) -54.2939 calculate D2E/DX2 analytically ! ! D12 D(1,2,10,12) 125.2683 calculate D2E/DX2 analytically ! ! D13 D(8,2,10,9) 175.9205 calculate D2E/DX2 analytically ! ! D14 D(8,2,10,12) -4.5173 calculate D2E/DX2 analytically ! ! D15 D(18,2,10,9) 62.6626 calculate D2E/DX2 analytically ! ! D16 D(18,2,10,12) -117.7752 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) 52.9923 calculate D2E/DX2 analytically ! ! D18 D(8,2,18,17) 175.6837 calculate D2E/DX2 analytically ! ! D19 D(10,2,18,17) -63.5493 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,1) 179.8585 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,6) 2.0295 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) -50.6675 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,6) 131.5035 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,1) 59.7307 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,6) -118.0982 calculate D2E/DX2 analytically ! ! D26 D(4,3,9,10) 45.1714 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,11) -135.5417 calculate D2E/DX2 analytically ! ! D28 D(7,3,9,10) 174.5016 calculate D2E/DX2 analytically ! ! D29 D(7,3,9,11) -6.2114 calculate D2E/DX2 analytically ! ! D30 D(17,3,9,10) -66.0547 calculate D2E/DX2 analytically ! ! D31 D(17,3,9,11) 113.2323 calculate D2E/DX2 analytically ! ! D32 D(4,3,17,18) -57.7442 calculate D2E/DX2 analytically ! ! D33 D(4,3,17,19) 57.1812 calculate D2E/DX2 analytically ! ! D34 D(7,3,17,18) -179.8435 calculate D2E/DX2 analytically ! ! D35 D(7,3,17,19) -64.9182 calculate D2E/DX2 analytically ! ! D36 D(9,3,17,18) 58.4969 calculate D2E/DX2 analytically ! ! D37 D(9,3,17,19) 173.4222 calculate D2E/DX2 analytically ! ! D38 D(3,9,10,2) 6.2748 calculate D2E/DX2 analytically ! ! D39 D(3,9,10,12) -173.2703 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,2) -172.9926 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,12) 7.4622 calculate D2E/DX2 analytically ! ! D42 D(3,9,11,13) -179.3253 calculate D2E/DX2 analytically ! ! D43 D(3,9,11,14) 1.1251 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -0.1272 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) -179.6768 calculate D2E/DX2 analytically ! ! D46 D(2,10,12,15) 0.6058 calculate D2E/DX2 analytically ! ! D47 D(2,10,12,16) -179.4423 calculate D2E/DX2 analytically ! ! D48 D(9,10,12,15) -179.8939 calculate D2E/DX2 analytically ! ! D49 D(9,10,12,16) 0.058 calculate D2E/DX2 analytically ! ! D50 D(3,17,18,2) 3.9148 calculate D2E/DX2 analytically ! ! D51 D(19,17,18,2) -106.9644 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 -1.902244 0.367871 -0.372137 2 6 0 -0.408657 0.251983 -0.543329 3 6 0 -1.336529 2.705519 -0.233911 4 6 0 -2.362494 1.619834 -0.214558 5 1 0 -2.506623 -0.526238 -0.411372 6 1 0 -3.406092 1.894227 -0.113221 7 1 0 -1.764932 3.715232 -0.103089 8 1 0 -0.034952 -0.778498 -0.704958 9 6 0 -0.204605 2.402463 0.713194 10 6 0 0.268231 0.998283 0.608126 11 6 0 0.308543 3.320986 1.536356 12 6 0 1.164594 0.418655 1.406317 13 1 0 1.126934 3.122660 2.213792 14 1 0 -0.053313 4.336292 1.601155 15 1 0 1.484581 -0.608391 1.295707 16 1 0 1.647900 0.925406 2.230594 17 16 0 -0.527409 2.550925 -1.924880 18 8 0 -0.018564 0.941097 -1.753970 19 8 0 -1.592960 2.674011 -2.909890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507826 0.000000 3 C 2.409094 2.641311 0.000000 4 C 1.343157 2.407610 1.493884 0.000000 5 H 1.079928 2.241540 3.441636 2.159892 0.000000 6 H 2.158323 3.444790 2.226174 1.083817 2.599344 7 H 3.360962 3.745316 1.104611 2.181788 4.316852 8 H 2.216238 1.108002 3.748914 3.377860 2.501796 9 C 2.863474 2.499010 1.506686 2.475826 3.891172 10 C 2.463595 1.530030 2.489766 2.825571 3.326163 11 C 4.153410 3.776009 2.493774 3.618571 5.149751 12 C 3.545557 2.510780 3.765064 4.063301 4.204123 13 H 4.842707 4.266209 3.497700 4.509043 5.780024 14 H 4.802165 4.626734 2.770114 4.001034 5.806306 15 H 3.899407 2.776085 4.613067 4.695303 4.341725 16 H 4.437181 3.518178 4.260212 4.748079 5.132963 17 S 3.011131 2.684757 1.880944 2.675756 3.959410 18 O 2.405473 1.446617 2.675966 2.885217 3.185290 19 O 3.442982 3.587395 2.688422 2.994709 4.161606 6 7 8 9 10 6 H 0.000000 7 H 2.451443 0.000000 8 H 4.342602 4.852699 0.000000 9 C 3.345263 2.196429 3.486897 0.000000 10 C 3.850158 3.467188 2.230036 1.485374 0.000000 11 C 4.307582 2.672547 4.684788 1.335890 2.501636 12 C 5.037607 4.661314 2.707317 2.508111 1.332870 13 H 5.241409 3.752595 5.008803 2.131543 2.797947 14 H 4.488195 2.493953 5.610665 2.133321 3.497399 15 H 5.671584 5.586563 2.518050 3.501131 2.129243 16 H 5.654637 4.987648 3.788502 2.813535 2.131008 17 S 3.464128 2.491184 3.579913 2.661893 3.075689 18 O 3.882764 3.670291 2.014373 2.873517 2.380130 19 O 3.422991 2.998641 4.382800 3.889473 4.318395 11 12 13 14 15 11 C 0.000000 12 C 3.028739 0.000000 13 H 1.080748 2.822247 0.000000 14 H 1.079808 4.107206 1.800336 0.000000 15 H 4.108647 1.081411 3.858955 5.187322 0.000000 16 H 2.831015 1.081580 2.258232 3.863219 1.803669 17 S 3.643070 4.301897 4.493588 3.980606 4.939793 18 O 4.073955 3.414706 4.670601 4.773408 3.736426 19 O 4.878872 5.596461 5.818180 5.048090 6.158934 16 17 18 19 16 H 0.000000 17 S 4.964095 0.000000 18 O 4.319039 1.696962 0.000000 19 O 6.323398 1.456295 2.611105 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171239 1.362505 1.335149 2 6 0 -0.401964 1.457293 -0.056251 3 6 0 0.334618 -0.959423 0.714110 4 6 0 0.541229 0.128883 1.716403 5 1 0 0.277015 2.262637 1.922362 6 1 0 1.002364 -0.120413 2.665015 7 1 0 0.656353 -1.952989 1.073942 8 1 0 -0.676830 2.480618 -0.380168 9 6 0 -1.070449 -0.939948 0.170502 10 6 0 -1.526582 0.428005 -0.185842 11 6 0 -1.798414 -2.050141 0.021711 12 6 0 -2.759458 0.760989 -0.567525 13 1 0 -2.803188 -2.054434 -0.376318 14 1 0 -1.449794 -3.035757 0.291918 15 1 0 -3.052231 1.770743 -0.820764 16 1 0 -3.570341 0.050867 -0.657027 17 16 0 1.369051 -0.431705 -0.765556 18 8 0 0.612443 1.067287 -1.011014 19 8 0 2.733873 -0.270159 -0.283937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651965 0.9801187 0.8638621 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2277424161 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) = -0.340880804716E-01 A.U. after 2 cycles NFock= 1 Conv=0.21D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99286 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71286 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60074 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52524 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41082 Alpha occ. eigenvalues -- -0.40025 -0.38629 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01177 -0.00285 0.01383 0.03074 0.04615 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11455 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14638 0.18445 0.18839 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20261 0.20497 0.20581 0.20898 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22678 0.23118 0.26574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269297 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838385 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.422800 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.062031 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.830683 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845596 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.818491 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850704 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.909726 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.047423 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384554 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.320857 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834863 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838195 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841005 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840574 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812519 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572703 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659595 Mulliken charges: 1 1 C -0.269297 2 C 0.161615 3 C -0.422800 4 C -0.062031 5 H 0.169317 6 H 0.154404 7 H 0.181509 8 H 0.149296 9 C 0.090274 10 C -0.047423 11 C -0.384554 12 C -0.320857 13 H 0.165137 14 H 0.161805 15 H 0.158995 16 H 0.159426 17 S 1.187481 18 O -0.572703 19 O -0.659595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099980 2 C 0.310911 3 C -0.241291 4 C 0.092373 9 C 0.090274 10 C -0.047423 11 C -0.057611 12 C -0.002436 17 S 1.187481 18 O -0.572703 19 O -0.659595 APT charges: 1 1 C -0.387676 2 C 0.368096 3 C -0.587341 4 C 0.005132 5 H 0.204250 6 H 0.172487 7 H 0.174039 8 H 0.105463 9 C 0.227673 10 C -0.057745 11 C -0.514748 12 C -0.411275 13 H 0.186289 14 H 0.210532 15 H 0.206540 16 H 0.174695 17 S 1.476234 18 O -0.777525 19 O -0.775109 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.183425 2 C 0.473559 3 C -0.413302 4 C 0.177619 9 C 0.227673 10 C -0.057745 11 C -0.117926 12 C -0.030040 17 S 1.476234 18 O -0.777525 19 O -0.775109 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6553 Y= -1.1143 Z= 0.5418 Tot= 3.8596 N-N= 3.512277424161D+02 E-N=-6.304252065219D+02 KE=-3.450291511509D+01 Exact polarizability: 118.144 -7.059 107.583 5.892 -8.027 57.165 Approx polarizability: 88.060 -8.800 85.157 7.802 -8.360 44.211 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.9385 -0.4372 -0.2519 0.2870 0.6499 1.0876 Low frequencies --- 61.5007 114.7689 173.0873 Diagonal vibrational polarizability: 21.1089868 26.0267626 22.2779018 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 -- 61.5007 114.7689 173.0873 Red. masses -- 3.9449 6.6738 5.4255 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3078 3.4176 5.4998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.09 -0.09 0.13 0.07 0.20 0.00 0.03 2 6 -0.01 0.01 0.09 -0.03 0.06 0.05 0.03 0.00 0.10 3 6 0.02 -0.02 -0.03 0.02 0.11 0.15 -0.02 -0.03 0.12 4 6 0.03 -0.07 0.02 -0.03 0.16 0.10 0.13 -0.01 0.06 5 1 -0.04 -0.09 0.14 -0.15 0.15 0.05 0.35 0.03 -0.03 6 1 0.04 -0.11 0.00 -0.03 0.21 0.12 0.20 0.01 0.03 7 1 0.06 -0.03 -0.10 0.04 0.14 0.22 -0.06 -0.03 0.14 8 1 -0.03 0.02 0.16 -0.07 0.03 0.00 0.06 0.01 0.12 9 6 -0.01 -0.01 0.05 0.07 0.02 0.03 -0.01 0.02 0.09 10 6 0.03 -0.02 -0.04 0.02 0.00 0.01 0.01 0.03 0.10 11 6 -0.09 0.01 0.26 0.22 -0.05 -0.19 0.06 0.01 -0.18 12 6 0.10 -0.06 -0.30 0.02 -0.08 -0.06 0.10 0.02 -0.21 13 1 -0.13 0.02 0.36 0.28 -0.13 -0.36 0.11 0.03 -0.30 14 1 -0.11 0.03 0.34 0.28 -0.03 -0.22 0.06 -0.02 -0.28 15 1 0.13 -0.07 -0.38 -0.03 -0.10 -0.09 0.17 0.02 -0.30 16 1 0.13 -0.08 -0.45 0.06 -0.12 -0.08 0.12 0.03 -0.37 17 16 -0.03 0.05 -0.04 -0.11 -0.03 0.02 -0.10 -0.08 0.04 18 8 0.02 0.10 0.09 0.06 0.10 0.13 -0.15 -0.12 -0.05 19 8 0.00 -0.02 -0.10 0.01 -0.31 -0.26 -0.10 0.25 -0.05 4 5 6 A A A Frequencies -- 217.1425 288.5018 300.4006 Red. masses -- 6.8231 8.0461 3.0532 Frc consts -- 0.1895 0.3946 0.1623 IR Inten -- 19.7724 10.6932 2.0146 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.04 -0.05 -0.07 0.00 0.06 0.08 0.02 -0.05 2 6 -0.07 0.04 0.06 -0.14 -0.01 0.09 0.01 0.01 -0.03 3 6 0.00 0.02 -0.06 0.03 0.04 -0.03 -0.03 -0.03 0.04 4 6 0.23 0.03 -0.11 0.08 0.02 -0.02 0.06 0.02 -0.03 5 1 0.36 0.04 -0.10 -0.13 -0.01 0.10 0.20 0.04 -0.10 6 1 0.47 0.04 -0.23 0.22 0.03 -0.08 0.15 0.06 -0.07 7 1 0.05 0.02 -0.10 -0.08 0.01 -0.03 -0.05 -0.03 0.06 8 1 -0.13 0.03 0.10 -0.01 0.00 0.02 -0.04 0.00 -0.03 9 6 -0.01 0.01 0.04 -0.02 0.11 0.03 0.00 -0.02 0.01 10 6 -0.04 0.00 0.07 -0.18 0.08 0.10 0.04 -0.01 -0.02 11 6 0.06 -0.03 -0.05 -0.12 0.19 -0.07 -0.19 0.11 -0.08 12 6 -0.03 -0.10 -0.08 -0.16 -0.06 -0.11 -0.04 -0.25 0.04 13 1 0.06 -0.07 -0.04 -0.15 0.35 0.01 -0.16 0.34 -0.16 14 1 0.13 -0.02 -0.12 -0.20 0.11 -0.26 -0.41 0.03 -0.10 15 1 -0.09 -0.13 -0.13 -0.24 -0.10 -0.16 -0.27 -0.33 -0.01 16 1 0.04 -0.17 -0.15 -0.06 -0.16 -0.22 0.09 -0.42 0.16 17 16 -0.03 0.13 -0.05 0.20 0.03 0.06 -0.02 -0.01 0.03 18 8 -0.13 0.05 -0.05 -0.23 -0.23 0.03 0.12 0.09 0.07 19 8 -0.11 -0.29 0.34 0.29 -0.11 -0.15 -0.01 0.05 -0.02 7 8 9 A A A Frequencies -- 349.0534 362.3138 394.3531 Red. masses -- 3.9295 4.6307 2.7055 Frc consts -- 0.2821 0.3581 0.2479 IR Inten -- 8.4795 12.1426 5.3280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.02 -0.17 -0.02 0.13 0.16 -0.03 -0.03 2 6 -0.10 -0.04 0.00 0.05 0.07 0.03 0.03 0.05 0.02 3 6 -0.04 0.00 -0.05 0.11 0.04 -0.08 -0.08 0.01 -0.04 4 6 0.23 0.06 -0.16 0.05 0.00 0.00 -0.07 -0.08 0.02 5 1 -0.05 0.02 -0.03 -0.51 -0.10 0.30 0.42 -0.02 -0.08 6 1 0.63 0.12 -0.34 0.04 -0.04 -0.01 -0.18 -0.16 0.06 7 1 -0.14 -0.01 0.04 0.05 0.03 -0.05 -0.18 -0.04 -0.08 8 1 -0.09 -0.05 -0.06 0.21 0.10 0.00 0.09 0.08 0.08 9 6 -0.07 0.00 -0.03 0.11 0.16 -0.03 -0.06 0.11 -0.10 10 6 -0.11 -0.02 -0.05 0.02 0.13 -0.01 -0.06 0.12 -0.06 11 6 0.04 -0.08 0.02 0.11 0.16 0.02 0.12 -0.03 0.07 12 6 -0.09 0.12 -0.03 -0.05 -0.11 0.00 -0.13 -0.07 -0.02 13 1 0.04 -0.22 0.03 0.08 0.15 0.10 0.11 -0.33 0.13 14 1 0.16 -0.03 0.05 0.14 0.17 0.01 0.37 0.09 0.20 15 1 0.03 0.17 0.01 -0.29 -0.20 -0.01 -0.37 -0.13 0.05 16 1 -0.18 0.23 -0.05 0.12 -0.32 0.04 0.03 -0.26 -0.04 17 16 0.01 -0.09 0.03 -0.02 -0.14 -0.11 0.00 -0.02 0.05 18 8 0.12 0.04 0.20 0.00 -0.07 0.02 0.02 0.01 0.01 19 8 0.00 0.08 0.00 -0.12 0.04 0.12 0.03 0.00 -0.04 10 11 12 A A A Frequencies -- 445.7458 470.3334 529.7592 Red. masses -- 3.3140 3.8558 3.1585 Frc consts -- 0.3880 0.5025 0.5223 IR Inten -- 15.1584 4.3124 20.8945 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.09 0.22 0.07 0.05 -0.02 0.05 2 6 0.03 -0.02 -0.02 -0.02 0.04 0.14 0.00 -0.14 0.04 3 6 -0.04 0.03 -0.06 -0.03 0.08 -0.09 -0.05 0.09 0.12 4 6 -0.11 0.01 -0.01 -0.12 0.12 -0.05 0.03 0.01 0.18 5 1 0.06 0.05 -0.04 0.32 0.22 0.01 0.16 0.07 -0.12 6 1 -0.28 -0.06 0.06 -0.21 0.01 -0.03 0.05 0.03 0.17 7 1 0.02 0.03 -0.09 0.01 0.14 0.06 -0.01 0.08 0.05 8 1 0.03 -0.04 -0.11 -0.05 -0.01 -0.01 0.05 -0.12 0.04 9 6 -0.14 0.01 0.21 0.01 -0.11 -0.17 -0.03 0.02 0.05 10 6 -0.08 0.03 0.21 0.05 -0.04 0.05 -0.07 -0.04 -0.13 11 6 0.00 -0.05 -0.04 -0.08 -0.08 0.01 -0.01 0.02 -0.01 12 6 -0.02 -0.03 -0.04 0.07 -0.02 0.02 -0.10 0.02 -0.01 13 1 -0.08 -0.09 0.19 -0.13 -0.04 0.13 0.21 -0.04 -0.58 14 1 0.24 -0.09 -0.48 -0.13 -0.08 0.06 -0.23 0.08 0.51 15 1 0.08 -0.12 -0.53 -0.02 0.06 0.47 -0.09 0.04 0.06 16 1 -0.06 -0.01 0.22 0.18 -0.08 -0.47 -0.14 0.06 0.02 17 16 0.06 -0.02 -0.10 0.04 -0.06 -0.08 0.05 0.03 -0.14 18 8 0.12 0.03 0.04 -0.05 -0.08 0.13 0.06 -0.05 0.03 19 8 0.02 0.03 0.02 -0.01 0.02 0.03 -0.01 0.02 0.03 13 14 15 A A A Frequencies -- 560.0102 609.5645 615.3749 Red. masses -- 2.6964 2.2221 1.5994 Frc consts -- 0.4982 0.4865 0.3568 IR Inten -- 8.0575 10.7034 7.2649 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.10 0.00 -0.02 0.07 -0.03 -0.03 -0.06 2 6 -0.11 -0.07 -0.03 0.07 -0.09 0.00 -0.03 0.04 -0.03 3 6 0.15 -0.02 0.01 -0.03 0.12 0.01 0.01 -0.06 0.01 4 6 -0.06 -0.02 0.07 0.09 0.03 0.12 -0.02 -0.02 -0.04 5 1 0.32 0.04 -0.26 -0.22 0.02 0.06 -0.06 -0.05 -0.01 6 1 -0.27 0.02 0.17 0.12 -0.02 0.08 -0.09 0.02 0.00 7 1 0.17 -0.01 0.02 -0.05 0.10 0.01 0.02 -0.06 0.00 8 1 -0.19 -0.08 0.00 0.00 -0.07 0.11 -0.07 0.03 -0.02 9 6 0.16 0.02 -0.03 -0.05 -0.02 -0.03 -0.01 0.02 0.10 10 6 -0.10 -0.06 -0.01 -0.04 -0.02 -0.01 -0.03 0.02 0.10 11 6 0.05 0.11 0.01 -0.05 -0.04 -0.01 0.02 0.01 0.00 12 6 -0.08 0.05 -0.03 -0.04 -0.01 -0.01 0.00 0.01 -0.01 13 1 -0.10 0.37 0.36 -0.23 0.00 0.44 0.17 -0.03 -0.39 14 1 0.00 0.01 -0.34 0.14 -0.09 -0.45 -0.11 0.05 0.29 15 1 0.08 0.13 0.07 -0.15 0.06 0.38 -0.11 0.10 0.48 16 1 -0.18 0.19 -0.17 0.05 -0.07 -0.40 0.15 -0.08 -0.60 17 16 -0.01 -0.04 -0.01 0.01 -0.03 0.01 0.02 -0.04 0.00 18 8 0.00 0.06 0.08 0.03 0.10 -0.14 0.00 0.09 -0.03 19 8 -0.03 0.00 0.03 0.02 0.00 0.00 0.02 0.00 0.01 16 17 18 A A A Frequencies -- 629.4786 699.5070 752.7822 Red. masses -- 2.6795 3.4267 4.6446 Frc consts -- 0.6256 0.9879 1.5507 IR Inten -- 58.3203 41.9017 4.2517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.06 -0.06 -0.02 -0.02 -0.05 -0.03 -0.02 2 6 0.03 -0.02 -0.04 -0.08 0.11 0.03 0.02 -0.03 -0.02 3 6 -0.04 -0.06 0.08 -0.13 -0.15 0.23 -0.06 -0.07 0.15 4 6 0.00 -0.02 -0.02 -0.04 -0.02 0.01 0.00 0.00 0.05 5 1 -0.02 -0.02 -0.07 0.27 -0.02 -0.08 -0.09 0.00 -0.06 6 1 0.11 0.09 -0.04 0.30 0.21 -0.08 0.31 0.19 -0.05 7 1 -0.02 -0.06 0.02 -0.25 -0.12 0.34 -0.19 -0.05 0.26 8 1 0.20 -0.04 -0.24 -0.10 0.14 0.12 0.05 -0.05 -0.11 9 6 0.00 0.02 0.04 -0.01 0.02 0.02 0.12 -0.04 -0.34 10 6 0.01 0.03 0.01 0.09 0.03 -0.11 -0.11 0.07 0.35 11 6 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 12 6 0.01 0.00 0.00 0.05 0.01 0.02 -0.02 0.00 -0.03 13 1 -0.10 0.02 0.32 -0.12 -0.04 0.38 -0.03 -0.07 0.06 14 1 0.19 -0.02 -0.32 0.24 -0.02 -0.33 -0.10 0.07 0.41 15 1 -0.17 0.06 0.47 -0.03 -0.01 0.05 0.09 -0.07 -0.45 16 1 0.17 -0.13 -0.46 0.08 -0.04 0.14 -0.02 0.00 -0.01 17 16 -0.04 0.12 -0.02 0.08 -0.04 -0.10 0.01 0.02 -0.03 18 8 0.12 -0.19 0.08 -0.09 0.09 0.00 0.08 0.03 -0.07 19 8 -0.05 0.01 -0.02 0.04 0.01 0.02 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 819.6655 841.0977 860.3124 Red. masses -- 2.2646 3.9866 1.9113 Frc consts -- 0.8964 1.6617 0.8335 IR Inten -- 11.3742 4.8907 7.3641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.07 -0.01 -0.03 0.16 0.20 -0.08 -0.03 0.03 2 6 -0.08 -0.08 -0.02 0.08 -0.13 0.11 0.01 0.13 -0.01 3 6 -0.06 0.13 -0.10 -0.04 -0.13 0.01 0.09 0.03 -0.02 4 6 -0.06 -0.03 0.07 -0.15 0.00 -0.19 -0.04 -0.02 0.06 5 1 0.51 0.09 -0.37 0.43 0.12 0.16 0.51 0.01 -0.13 6 1 0.48 -0.01 -0.20 0.31 -0.09 -0.41 0.39 0.10 -0.11 7 1 -0.07 0.07 -0.23 -0.04 -0.11 0.09 0.34 0.06 -0.12 8 1 -0.14 -0.10 -0.04 0.03 -0.15 0.08 0.22 0.17 -0.02 9 6 -0.02 0.08 0.00 0.07 0.04 0.06 0.02 -0.10 0.03 10 6 0.07 -0.04 0.06 -0.06 -0.07 -0.04 -0.03 0.08 -0.01 11 6 0.02 0.08 0.00 0.09 0.08 0.03 -0.01 -0.11 0.01 12 6 0.12 -0.04 0.04 -0.09 -0.03 -0.02 -0.06 0.06 -0.03 13 1 0.04 -0.05 -0.02 0.10 0.27 -0.03 -0.01 0.15 -0.05 14 1 0.16 0.15 0.08 -0.03 0.03 -0.04 -0.30 -0.22 -0.07 15 1 0.21 -0.01 0.07 0.11 0.06 0.05 -0.27 -0.02 -0.07 16 1 0.13 -0.03 -0.01 -0.24 0.17 -0.07 0.05 -0.08 0.02 17 16 0.00 -0.01 0.01 -0.01 0.02 0.02 -0.01 -0.01 0.01 18 8 0.00 0.00 0.00 0.08 0.01 -0.15 0.03 -0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 930.1074 947.7948 965.3767 Red. masses -- 1.7855 1.5815 1.5877 Frc consts -- 0.9101 0.8371 0.8718 IR Inten -- 7.6610 4.3791 1.9374 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 0.05 -0.01 -0.04 0.12 0.03 -0.05 2 6 0.00 0.17 -0.03 0.00 -0.05 -0.01 0.03 -0.02 -0.01 3 6 -0.07 0.07 0.00 -0.11 0.06 -0.02 0.06 -0.03 -0.01 4 6 -0.01 -0.04 0.03 -0.04 -0.02 -0.01 -0.14 -0.01 0.06 5 1 -0.10 -0.16 0.21 -0.30 -0.04 0.06 -0.49 -0.03 0.16 6 1 0.16 -0.06 -0.06 0.14 -0.09 -0.12 0.64 0.18 -0.26 7 1 -0.13 0.03 -0.03 -0.25 0.02 0.04 0.26 0.00 -0.12 8 1 0.13 0.16 -0.07 -0.08 -0.06 0.02 -0.02 -0.02 0.01 9 6 0.02 0.00 0.00 0.04 0.00 0.01 -0.01 0.00 0.01 10 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 11 6 0.04 -0.01 0.02 0.12 -0.05 0.05 -0.04 0.03 -0.02 12 6 -0.04 -0.13 0.01 0.03 0.06 0.00 -0.01 0.01 -0.01 13 1 0.03 0.19 0.00 0.10 0.57 -0.03 -0.03 -0.22 0.01 14 1 -0.13 -0.07 -0.05 -0.42 -0.24 -0.13 0.17 0.10 0.06 15 1 0.55 0.12 0.12 -0.24 -0.06 -0.06 -0.04 0.00 0.01 16 1 -0.42 0.40 -0.18 0.20 -0.18 0.08 0.00 -0.01 0.01 17 16 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 18 8 0.02 -0.02 0.00 -0.02 0.01 0.03 -0.03 0.01 0.03 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1027.2156 1030.3225 1041.7668 Red. masses -- 3.5228 1.3595 1.3570 Frc consts -- 2.1901 0.8503 0.8677 IR Inten -- 105.2056 34.9415 108.4959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.02 0.00 -0.01 0.00 -0.01 -0.01 -0.01 2 6 0.29 -0.11 -0.15 0.01 0.00 0.00 0.02 -0.01 0.01 3 6 0.02 -0.07 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 4 6 0.00 0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 0.13 0.27 -0.45 0.01 0.00 -0.01 0.00 0.01 -0.04 6 1 0.09 0.07 -0.03 0.02 0.00 -0.01 0.01 0.04 -0.01 7 1 -0.17 -0.07 0.10 -0.06 0.02 0.10 -0.03 0.02 0.08 8 1 0.52 0.07 0.03 0.02 0.00 0.00 0.06 0.03 0.11 9 6 -0.03 0.01 0.00 0.02 -0.01 -0.05 0.00 0.00 -0.01 10 6 -0.01 0.05 0.01 -0.01 0.00 0.02 0.01 0.00 -0.05 11 6 0.03 -0.03 -0.01 -0.06 0.02 0.15 -0.02 0.00 0.04 12 6 -0.03 -0.07 -0.02 0.01 -0.01 -0.05 -0.04 0.02 0.15 13 1 -0.01 0.10 0.05 0.24 -0.09 -0.61 0.07 -0.03 -0.19 14 1 -0.14 -0.06 0.06 0.24 -0.08 -0.60 0.07 -0.03 -0.20 15 1 0.18 0.06 0.15 -0.05 0.04 0.20 0.19 -0.10 -0.62 16 1 -0.20 0.16 -0.04 -0.06 0.04 0.20 0.15 -0.10 -0.63 17 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.18 0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 19 8 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1069.4352 1076.7566 1086.2317 Red. masses -- 1.7451 4.2315 1.6115 Frc consts -- 1.1760 2.8905 1.1203 IR Inten -- 36.4441 179.7615 54.4330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.13 0.01 -0.03 0.03 0.02 -0.03 0.03 2 6 0.03 -0.05 0.14 0.00 0.04 -0.06 0.01 0.01 -0.07 3 6 0.03 0.08 0.00 0.06 0.07 -0.02 0.06 0.05 -0.02 4 6 -0.05 0.00 -0.09 -0.03 -0.04 -0.02 -0.02 -0.03 -0.01 5 1 -0.03 -0.11 -0.05 0.17 -0.18 0.22 0.14 -0.15 0.19 6 1 -0.05 0.33 0.00 0.09 -0.20 -0.11 0.07 -0.27 -0.12 7 1 0.04 0.21 0.37 -0.23 0.21 0.65 -0.27 0.21 0.75 8 1 0.24 0.19 0.70 -0.15 -0.01 -0.05 0.00 -0.06 -0.26 9 6 -0.01 0.00 0.01 0.03 -0.03 0.04 0.01 -0.02 0.03 10 6 0.00 0.02 0.01 -0.02 -0.03 0.00 -0.01 -0.03 0.00 11 6 0.00 0.00 -0.02 -0.04 0.01 -0.04 -0.02 0.01 -0.02 12 6 0.00 -0.02 -0.02 0.00 0.03 -0.01 0.00 0.02 0.00 13 1 -0.03 -0.01 0.05 -0.05 -0.19 0.05 -0.03 -0.10 0.04 14 1 -0.02 0.01 0.06 0.10 0.08 0.11 0.05 0.05 0.08 15 1 0.05 0.03 0.10 -0.13 -0.02 -0.01 -0.09 -0.02 -0.02 16 1 -0.07 0.05 0.10 0.06 -0.05 0.02 0.05 -0.05 -0.01 17 16 -0.01 0.00 0.00 0.17 0.02 0.05 -0.06 0.01 -0.02 18 8 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 19 8 0.01 0.00 0.00 -0.34 -0.04 -0.11 0.12 0.01 0.04 31 32 33 A A A Frequencies -- 1115.3410 1146.6146 1192.4502 Red. masses -- 1.7677 1.1695 1.2257 Frc consts -- 1.2956 0.9059 1.0268 IR Inten -- 89.0242 1.9854 3.3048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.02 -0.01 -0.02 0.02 0.01 -0.01 2 6 0.07 -0.03 -0.04 0.07 -0.01 0.03 -0.08 -0.03 0.05 3 6 -0.11 0.10 0.12 0.06 0.02 -0.01 -0.01 0.01 -0.01 4 6 0.01 -0.03 -0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 5 1 0.20 -0.28 0.32 0.25 -0.29 0.39 -0.01 -0.06 0.09 6 1 -0.11 -0.08 -0.05 -0.01 0.63 0.17 -0.03 0.12 0.04 7 1 0.72 0.24 -0.21 -0.27 -0.13 -0.13 -0.22 -0.10 -0.12 8 1 0.08 -0.05 -0.16 -0.25 -0.17 -0.24 0.85 0.11 -0.36 9 6 0.04 -0.02 -0.02 -0.05 0.03 -0.02 0.04 -0.02 0.02 10 6 -0.02 -0.03 0.01 0.00 -0.03 0.00 -0.01 -0.04 -0.01 11 6 -0.01 0.03 0.01 0.01 -0.01 0.00 -0.01 0.02 -0.01 12 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 13 1 0.00 -0.01 0.00 0.00 0.05 -0.01 0.00 -0.05 0.01 14 1 0.13 0.07 -0.02 -0.07 -0.04 -0.02 0.06 0.04 0.02 15 1 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 -0.02 0.00 -0.01 16 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 0.04 17 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 8 -0.05 0.03 0.04 -0.01 0.00 0.01 -0.01 0.04 -0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1198.2967 1230.0106 1262.9597 Red. masses -- 1.9584 2.0929 1.8212 Frc consts -- 1.6569 1.8656 1.7116 IR Inten -- 21.0706 8.1216 42.6175 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.04 -0.05 -0.07 -0.02 0.01 -0.05 2 6 -0.09 -0.09 0.07 0.14 0.10 0.21 0.02 -0.03 0.04 3 6 0.05 -0.02 0.01 -0.04 0.03 -0.02 0.13 0.11 0.16 4 6 -0.01 -0.03 -0.02 0.01 -0.04 -0.01 -0.04 -0.02 -0.07 5 1 -0.08 0.03 -0.06 -0.22 0.27 -0.51 0.00 -0.02 -0.01 6 1 -0.01 0.03 0.01 0.00 -0.06 -0.02 0.02 -0.53 -0.22 7 1 0.41 0.23 0.34 -0.01 0.05 0.06 -0.41 -0.28 -0.42 8 1 0.04 -0.22 -0.57 -0.19 -0.23 -0.59 -0.06 -0.06 -0.02 9 6 -0.11 0.06 -0.04 0.04 -0.03 0.03 0.00 0.01 0.00 10 6 0.07 0.17 -0.02 -0.02 -0.08 -0.02 0.02 0.06 -0.01 11 6 0.02 -0.05 0.01 -0.01 0.02 -0.01 -0.02 -0.02 -0.01 12 6 0.01 -0.07 0.02 -0.03 0.02 -0.01 -0.01 -0.02 0.00 13 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 -0.29 0.04 14 1 -0.20 -0.13 -0.06 0.12 0.07 0.04 -0.22 -0.12 -0.08 15 1 0.30 0.06 0.05 -0.20 -0.05 -0.06 0.07 0.02 0.01 16 1 -0.10 0.11 -0.04 -0.07 0.06 0.00 -0.04 0.04 -0.01 17 16 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.03 -0.02 -0.01 0.02 -0.02 -0.01 0.01 0.01 19 8 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.2887 1313.6541 1330.6915 Red. masses -- 2.1601 2.4578 1.2079 Frc consts -- 2.1883 2.4990 1.2602 IR Inten -- 13.9570 7.3424 18.6916 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.16 -0.04 0.01 -0.09 0.01 0.00 0.01 2 6 -0.05 0.00 -0.08 -0.01 -0.08 0.04 -0.02 -0.01 -0.01 3 6 -0.03 0.10 0.02 -0.10 -0.04 -0.09 0.05 0.02 0.04 4 6 -0.02 -0.13 -0.11 0.02 0.09 0.08 -0.01 -0.01 -0.02 5 1 -0.20 0.29 -0.35 0.15 -0.26 0.32 -0.01 0.02 -0.02 6 1 -0.07 0.63 0.14 0.00 -0.13 0.00 0.00 -0.04 -0.02 7 1 -0.15 0.00 -0.06 -0.12 -0.03 -0.02 -0.07 -0.05 -0.06 8 1 -0.10 0.00 0.00 -0.12 -0.11 -0.05 0.07 0.03 0.03 9 6 0.10 -0.06 0.04 0.15 -0.10 0.07 -0.07 -0.01 -0.02 10 6 0.03 0.07 0.00 0.08 0.17 -0.01 0.03 -0.01 0.01 11 6 -0.02 0.02 -0.01 -0.02 0.01 -0.01 -0.02 -0.05 0.00 12 6 0.00 -0.01 0.00 0.00 -0.03 0.01 0.04 -0.01 0.01 13 1 -0.02 -0.29 0.04 0.00 -0.25 0.03 -0.01 0.57 -0.08 14 1 -0.09 -0.04 -0.04 0.01 0.00 0.00 0.46 0.17 0.16 15 1 -0.16 -0.05 -0.03 -0.35 -0.13 -0.07 -0.39 -0.16 -0.08 16 1 -0.16 0.20 -0.09 -0.39 0.47 -0.18 -0.24 0.33 -0.12 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.1938 1734.3503 1790.7746 Red. masses -- 1.4352 8.5856 9.7857 Frc consts -- 1.5416 15.2159 18.4894 IR Inten -- 48.4947 12.5756 9.0976 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.17 0.52 -0.21 0.00 0.01 0.00 2 6 0.01 -0.02 0.01 0.02 -0.04 0.00 0.01 -0.01 0.01 3 6 -0.01 0.03 0.00 -0.01 0.05 -0.01 -0.05 -0.02 -0.02 4 6 0.00 0.00 -0.01 0.15 -0.55 0.12 -0.01 -0.02 0.00 5 1 0.00 -0.01 0.00 0.05 0.22 0.22 0.00 0.01 0.01 6 1 -0.01 0.04 0.01 0.11 -0.02 0.30 0.00 0.02 0.00 7 1 -0.16 -0.06 -0.07 0.07 0.08 0.22 0.10 0.04 0.05 8 1 -0.15 -0.06 -0.03 0.07 0.09 0.19 -0.02 -0.03 0.01 9 6 0.07 -0.09 0.04 0.00 -0.02 0.00 0.37 0.53 0.08 10 6 -0.01 0.11 -0.02 0.01 0.01 0.00 -0.23 0.00 -0.07 11 6 -0.05 -0.04 -0.01 0.00 0.01 0.00 -0.29 -0.43 -0.06 12 6 -0.07 0.00 -0.02 -0.01 0.00 0.00 0.20 -0.04 0.06 13 1 -0.02 0.37 -0.06 0.00 -0.01 0.00 -0.26 0.01 -0.10 14 1 0.47 0.17 0.16 0.00 0.01 0.00 0.10 -0.25 0.08 15 1 0.51 0.21 0.10 0.00 0.00 0.00 -0.01 -0.12 0.02 16 1 0.23 -0.34 0.12 0.00 0.00 0.00 0.08 0.08 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1805.0642 2706.3402 2720.0331 Red. masses -- 9.9157 1.0677 1.0706 Frc consts -- 19.0352 4.6075 4.6669 IR Inten -- 0.7689 56.4773 41.1289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.04 -0.02 -0.01 0.02 -0.07 0.02 0.00 0.00 0.00 3 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.02 -0.06 0.02 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 -0.02 -0.01 0.00 -0.05 -0.03 0.00 0.02 0.01 6 1 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.05 -0.03 0.10 7 1 0.03 0.05 0.01 -0.01 0.04 -0.02 -0.28 0.85 -0.30 8 1 0.09 0.02 0.02 -0.26 0.91 -0.27 0.01 -0.05 0.01 9 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.60 -0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.09 -0.16 -0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 12 6 -0.48 0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.09 0.00 -0.03 0.01 0.00 0.00 0.18 0.01 0.07 14 1 0.00 -0.10 0.01 0.00 0.00 0.00 0.06 -0.21 0.05 15 1 -0.09 0.26 -0.07 0.03 -0.08 0.02 0.01 -0.02 0.01 16 1 -0.21 -0.19 -0.03 -0.05 -0.03 -0.01 -0.03 -0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.8130 2728.9352 2756.4289 Red. masses -- 1.0942 1.0933 1.0730 Frc consts -- 4.7831 4.7972 4.8032 IR Inten -- 86.4583 70.8443 107.5377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.06 5 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.34 -0.21 6 1 0.01 0.00 0.01 -0.02 0.01 -0.04 0.38 -0.22 0.79 7 1 -0.03 0.09 -0.03 0.08 -0.25 0.09 0.03 -0.09 0.03 8 1 -0.02 0.09 -0.03 -0.01 0.03 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.01 0.01 -0.06 0.04 -0.03 0.00 0.00 0.00 12 6 -0.03 -0.08 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 13 1 -0.13 -0.01 -0.05 0.64 0.05 0.25 0.02 0.00 0.01 14 1 -0.03 0.11 -0.03 0.17 -0.59 0.14 0.00 0.01 0.00 15 1 -0.22 0.60 -0.16 -0.05 0.13 -0.04 0.00 -0.01 0.00 16 1 0.55 0.43 0.07 0.11 0.08 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3674 2781.2781 2789.7565 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8100 4.8372 IR Inten -- 153.5537 176.5244 145.0739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.04 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.08 0.76 0.49 0.01 0.06 0.04 -0.01 -0.06 -0.04 6 1 0.16 -0.09 0.34 0.01 -0.01 0.02 -0.02 0.01 -0.05 7 1 0.02 -0.06 0.02 0.00 0.01 0.00 -0.01 0.04 -0.01 8 1 -0.02 0.05 -0.02 -0.01 0.03 -0.01 0.01 -0.02 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 -0.01 12 6 -0.01 0.00 0.00 0.05 -0.02 0.02 -0.03 0.01 -0.01 13 1 0.03 0.00 0.01 0.29 0.00 0.12 0.56 0.00 0.22 14 1 -0.01 0.03 -0.01 -0.11 0.32 -0.09 -0.21 0.58 -0.16 15 1 0.02 -0.07 0.02 -0.17 0.59 -0.15 0.09 -0.31 0.08 16 1 0.06 0.05 0.01 -0.45 -0.39 -0.05 0.25 0.21 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.800741841.349562089.15435 X 0.99940 0.01034 0.03310 Y -0.01008 0.99992 -0.00786 Z -0.03318 0.00752 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04704 0.04146 Rotational constants (GHZ): 1.66520 0.98012 0.86386 Zero-point vibrational energy 353086.2 (Joules/Mol) 84.38963 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.49 165.13 249.03 312.42 415.09 (Kelvin) 432.21 502.21 521.29 567.39 641.33 676.70 762.20 805.73 877.03 885.39 905.68 1006.43 1083.08 1179.31 1210.15 1237.80 1338.22 1363.66 1388.96 1477.93 1482.40 1498.87 1538.68 1549.21 1562.84 1604.72 1649.72 1715.67 1724.08 1769.71 1817.12 1886.65 1890.05 1914.57 1942.63 2495.34 2576.52 2597.08 3893.82 3913.52 3918.95 3926.32 3965.88 3990.25 4001.63 4013.83 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065609 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.983 95.394 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.316 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138802D-45 -45.857603 -105.591033 Total V=0 0.100081D+17 16.000349 36.842166 Vib (Bot) 0.221824D-59 -59.653991 -137.358391 Vib (Bot) 1 0.335714D+01 0.525969 1.211088 Vib (Bot) 2 0.178271D+01 0.251081 0.578136 Vib (Bot) 3 0.116312D+01 0.065625 0.151106 Vib (Bot) 4 0.912025D+00 -0.039993 -0.092088 Vib (Bot) 5 0.663390D+00 -0.178231 -0.410392 Vib (Bot) 6 0.632935D+00 -0.198641 -0.457388 Vib (Bot) 7 0.528896D+00 -0.276630 -0.636964 Vib (Bot) 8 0.505108D+00 -0.296616 -0.682983 Vib (Bot) 9 0.453832D+00 -0.343105 -0.790029 Vib (Bot) 10 0.386045D+00 -0.413362 -0.951801 Vib (Bot) 11 0.358526D+00 -0.445479 -1.025753 Vib (Bot) 12 0.301958D+00 -0.520054 -1.197468 Vib (Bot) 13 0.277532D+00 -0.556686 -1.281818 Vib (Bot) 14 0.242549D+00 -0.615201 -1.416553 Vib (Bot) 15 0.238804D+00 -0.621958 -1.432112 Vib (V=0) 0.159941D+03 2.203961 5.074807 Vib (V=0) 1 0.389417D+01 0.590415 1.359480 Vib (V=0) 2 0.235150D+01 0.371345 0.855054 Vib (V=0) 3 0.176604D+01 0.247000 0.568738 Vib (V=0) 4 0.154009D+01 0.187546 0.431841 Vib (V=0) 5 0.133071D+01 0.124085 0.285716 Vib (V=0) 6 0.130660D+01 0.116143 0.267430 Vib (V=0) 7 0.122783D+01 0.089137 0.205245 Vib (V=0) 8 0.121073D+01 0.083047 0.191222 Vib (V=0) 9 0.117525D+01 0.070130 0.161481 Vib (V=0) 10 0.113169D+01 0.053727 0.123711 Vib (V=0) 11 0.111526D+01 0.047375 0.109085 Vib (V=0) 12 0.108410D+01 0.035071 0.080755 Vib (V=0) 13 0.107186D+01 0.030138 0.069396 Vib (V=0) 14 0.105572D+01 0.023551 0.054227 Vib (V=0) 15 0.105410D+01 0.022882 0.052688 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730928D+06 5.863875 13.502070 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006238 -0.000016767 -0.000011329 2 6 -0.000003373 -0.000006527 0.000006713 3 6 -0.000011058 -0.000023743 -0.000015045 4 6 0.000006459 0.000021862 0.000013426 5 1 -0.000001936 0.000001120 0.000001593 6 1 0.000001181 -0.000004505 0.000000004 7 1 0.000011037 0.000015528 -0.000000546 8 1 -0.000004454 -0.000002871 -0.000005140 9 6 0.000021186 0.000003241 0.000024290 10 6 -0.000022855 0.000021278 -0.000022869 11 6 -0.000016824 0.000006803 -0.000001954 12 6 0.000020608 -0.000000908 0.000015378 13 1 0.000004773 -0.000003657 -0.000001097 14 1 -0.000002578 -0.000008507 -0.000001160 15 1 0.000000521 -0.000005082 -0.000000650 16 1 -0.000000986 -0.000002202 0.000002926 17 16 -0.000029957 -0.000008155 -0.000017154 18 8 -0.000000208 0.000013535 0.000002434 19 8 0.000022225 -0.000000442 0.000010180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029957 RMS 0.000012106 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027681 RMS 0.000005689 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 --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03437 0.03847 0.04408 0.04495 0.04933 Eigenvalues --- 0.05570 0.05670 0.08166 0.08477 0.08556 Eigenvalues --- 0.08652 0.09526 0.09725 0.09957 0.10557 Eigenvalues --- 0.10640 0.10684 0.13682 0.14405 0.14870 Eigenvalues --- 0.15878 0.16367 0.19898 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26903 0.27140 0.27829 Eigenvalues --- 0.28046 0.28223 0.30539 0.32660 0.34454 Eigenvalues --- 0.36092 0.43423 0.48653 0.64708 0.77174 Eigenvalues --- 0.78161 Angle between quadratic step and forces= 73.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056616 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 -0.00001 0.00000 -0.00001 -0.00001 2.84936 R2 2.53820 0.00001 0.00000 0.00003 0.00003 2.53823 R3 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R4 2.09382 0.00000 0.00000 0.00000 0.00000 2.09383 R5 2.89134 0.00001 0.00000 0.00001 0.00001 2.89135 R6 2.73371 0.00000 0.00000 0.00002 0.00002 2.73373 R7 2.82303 -0.00001 0.00000 -0.00005 -0.00005 2.82298 R8 2.08741 0.00001 0.00000 0.00005 0.00005 2.08746 R9 2.84722 0.00001 0.00000 0.00006 0.00006 2.84728 R10 3.55447 0.00000 0.00000 -0.00003 -0.00003 3.55444 R11 2.04812 0.00000 0.00000 -0.00001 -0.00001 2.04811 R12 2.80695 -0.00001 0.00000 -0.00003 -0.00003 2.80692 R13 2.52447 -0.00001 0.00000 -0.00002 -0.00002 2.52445 R14 2.51876 0.00003 0.00000 0.00004 0.00004 2.51880 R15 2.04232 0.00000 0.00000 0.00002 0.00002 2.04233 R16 2.04054 -0.00001 0.00000 -0.00003 -0.00003 2.04051 R17 2.04357 0.00001 0.00000 0.00002 0.00002 2.04359 R18 2.04389 0.00000 0.00000 -0.00001 -0.00001 2.04388 R19 3.20679 -0.00001 0.00000 -0.00008 -0.00008 3.20672 R20 2.75200 -0.00002 0.00000 -0.00005 -0.00005 2.75194 A1 2.00908 0.00000 0.00000 0.00001 0.00001 2.00909 A2 2.07899 0.00001 0.00000 0.00003 0.00003 2.07902 A3 2.19471 0.00000 0.00000 -0.00003 -0.00003 2.19467 A4 2.00660 0.00000 0.00000 -0.00005 -0.00005 2.00654 A5 1.89156 0.00000 0.00000 0.00009 0.00009 1.89165 A6 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A7 1.99787 0.00000 0.00000 0.00007 0.00007 1.99794 A8 1.80288 0.00000 0.00000 -0.00001 -0.00001 1.80287 A9 1.85267 0.00000 0.00000 -0.00011 -0.00011 1.85256 A10 1.97842 0.00001 0.00000 0.00018 0.00018 1.97860 A11 1.94081 0.00000 0.00000 -0.00017 -0.00017 1.94064 A12 1.82073 0.00000 0.00000 0.00006 0.00006 1.82079 A13 1.98316 -0.00001 0.00000 -0.00012 -0.00012 1.98305 A14 1.92669 0.00000 0.00000 -0.00016 -0.00016 1.92654 A15 1.79816 0.00001 0.00000 0.00022 0.00022 1.79838 A16 2.02702 0.00000 0.00000 -0.00003 -0.00003 2.02699 A17 2.18572 -0.00001 0.00000 -0.00004 -0.00004 2.18568 A18 2.06975 0.00000 0.00000 0.00007 0.00007 2.06983 A19 1.96582 0.00000 0.00000 -0.00004 -0.00004 1.96579 A20 2.13841 -0.00001 0.00000 -0.00006 -0.00006 2.13835 A21 2.17888 0.00001 0.00000 0.00010 0.00010 2.17898 A22 1.95359 0.00000 0.00000 0.00006 0.00006 1.95365 A23 2.13658 0.00000 0.00000 -0.00003 -0.00003 2.13655 A24 2.19299 0.00000 0.00000 -0.00003 -0.00003 2.19296 A25 2.15429 0.00000 0.00000 -0.00003 -0.00003 2.15426 A26 2.15886 0.00000 0.00000 -0.00003 -0.00003 2.15884 A27 1.97001 0.00001 0.00000 0.00006 0.00006 1.97007 A28 2.15406 0.00000 0.00000 -0.00003 -0.00003 2.15403 A29 2.15693 0.00000 0.00000 0.00003 0.00003 2.15696 A30 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A31 1.68748 0.00000 0.00000 0.00002 0.00002 1.68749 A32 1.86123 0.00001 0.00000 0.00008 0.00008 1.86131 A33 1.94733 0.00000 0.00000 0.00003 0.00003 1.94737 A34 2.04354 0.00000 0.00000 -0.00001 -0.00001 2.04353 D1 -3.10956 0.00000 0.00000 0.00002 0.00002 -3.10953 D2 0.91329 0.00000 0.00000 -0.00011 -0.00011 0.91319 D3 -1.09577 0.00000 0.00000 -0.00002 -0.00002 -1.09579 D4 0.00326 0.00000 0.00000 0.00009 0.00009 0.00335 D5 -2.25708 0.00000 0.00000 -0.00004 -0.00004 -2.25712 D6 2.01705 0.00000 0.00000 0.00004 0.00004 2.01709 D7 0.00162 0.00000 0.00000 0.00005 0.00005 0.00167 D8 3.10248 0.00000 0.00000 0.00004 0.00004 3.10252 D9 -3.10899 0.00000 0.00000 -0.00002 -0.00002 -3.10901 D10 -0.00814 0.00000 0.00000 -0.00003 -0.00003 -0.00817 D11 -0.94761 0.00000 0.00000 0.00049 0.00049 -0.94712 D12 2.18634 0.00000 0.00000 0.00055 0.00055 2.18690 D13 3.07039 0.00000 0.00000 0.00043 0.00043 3.07082 D14 -0.07884 0.00000 0.00000 0.00049 0.00049 -0.07835 D15 1.09367 0.00000 0.00000 0.00047 0.00047 1.09414 D16 -2.05556 0.00000 0.00000 0.00053 0.00053 -2.05503 D17 0.92489 0.00000 0.00000 0.00003 0.00003 0.92492 D18 3.06626 0.00000 0.00000 -0.00004 -0.00004 3.06622 D19 -1.10914 0.00000 0.00000 -0.00001 -0.00001 -1.10916 D20 3.13912 0.00000 0.00000 -0.00011 -0.00011 3.13901 D21 0.03542 0.00000 0.00000 -0.00010 -0.00010 0.03532 D22 -0.88431 -0.00001 0.00000 -0.00027 -0.00027 -0.88459 D23 2.29517 0.00000 0.00000 -0.00027 -0.00027 2.29490 D24 1.04250 0.00000 0.00000 -0.00006 -0.00006 1.04244 D25 -2.06120 0.00000 0.00000 -0.00005 -0.00005 -2.06125 D26 0.78839 0.00001 0.00000 0.00065 0.00065 0.78904 D27 -2.36565 0.00000 0.00000 0.00097 0.00097 -2.36468 D28 3.04563 0.00001 0.00000 0.00064 0.00064 3.04627 D29 -0.10841 0.00001 0.00000 0.00096 0.00096 -0.10745 D30 -1.15287 0.00000 0.00000 0.00054 0.00054 -1.15234 D31 1.97628 0.00000 0.00000 0.00086 0.00086 1.97713 D32 -1.00783 0.00000 0.00000 0.00003 0.00003 -1.00780 D33 0.99800 0.00000 0.00000 0.00009 0.00009 0.99809 D34 -3.13886 -0.00001 0.00000 -0.00013 -0.00013 -3.13900 D35 -1.13304 0.00000 0.00000 -0.00007 -0.00007 -1.13311 D36 1.02096 0.00000 0.00000 -0.00005 -0.00005 1.02091 D37 3.02679 0.00000 0.00000 0.00001 0.00001 3.02680 D38 0.10952 0.00000 0.00000 -0.00073 -0.00073 0.10879 D39 -3.02414 0.00000 0.00000 -0.00080 -0.00080 -3.02493 D40 -3.01929 0.00000 0.00000 -0.00106 -0.00106 -3.02035 D41 0.13024 0.00000 0.00000 -0.00112 -0.00112 0.12912 D42 -3.12982 0.00000 0.00000 -0.00008 -0.00008 -3.12989 D43 0.01964 0.00000 0.00000 -0.00010 -0.00010 0.01953 D44 -0.00222 0.00000 0.00000 0.00028 0.00028 -0.00194 D45 -3.13595 0.00000 0.00000 0.00025 0.00025 -3.13570 D46 0.01057 0.00000 0.00000 -0.00007 -0.00007 0.01050 D47 -3.13186 0.00000 0.00000 -0.00002 -0.00002 -3.13187 D48 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D49 0.00101 0.00000 0.00000 0.00006 0.00006 0.00107 D50 0.06833 0.00000 0.00000 -0.00005 -0.00005 0.06828 D51 -1.86688 -0.00001 0.00000 -0.00015 -0.00015 -1.86703 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001693 0.001800 YES RMS Displacement 0.000566 0.001200 YES Predicted change in Energy=-2.469208D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,8) 1.108 -DE/DX = 0.0 ! ! R5 R(2,10) 1.53 -DE/DX = 0.0 ! ! R6 R(2,18) 1.4466 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4939 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1046 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5067 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8809 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0838 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4854 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3359 -DE/DX = 0.0 ! ! R14 R(10,12) 1.3329 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0807 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0798 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0814 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.697 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,4) 115.1118 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.1176 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.7475 -DE/DX = 0.0 ! ! A4 A(1,2,8) 114.9695 -DE/DX = 0.0 ! ! A5 A(1,2,10) 108.3784 -DE/DX = 0.0 ! ! A6 A(1,2,18) 108.9968 -DE/DX = 0.0 ! ! A7 A(8,2,10) 114.4695 -DE/DX = 0.0 ! ! A8 A(8,2,18) 103.2974 -DE/DX = 0.0 ! ! A9 A(10,2,18) 106.1502 -DE/DX = 0.0 ! ! A10 A(4,3,7) 113.3552 -DE/DX = 0.0 ! ! A11 A(4,3,9) 111.2003 -DE/DX = 0.0 ! ! A12 A(4,3,17) 104.3204 -DE/DX = 0.0 ! ! A13 A(7,3,9) 113.6269 -DE/DX = 0.0 ! ! A14 A(7,3,17) 110.3914 -DE/DX = 0.0 ! ! A15 A(9,3,17) 103.027 -DE/DX = 0.0 ! ! A16 A(1,4,3) 116.1395 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.2327 -DE/DX = 0.0 ! ! A18 A(3,4,6) 118.5881 -DE/DX = 0.0 ! ! A19 A(3,9,10) 112.6333 -DE/DX = 0.0 ! ! A20 A(3,9,11) 122.5217 -DE/DX = 0.0 ! ! A21 A(10,9,11) 124.8407 -DE/DX = 0.0 ! ! A22 A(2,10,9) 111.9322 -DE/DX = 0.0 ! ! A23 A(2,10,12) 122.4171 -DE/DX = 0.0 ! ! A24 A(9,10,12) 125.6491 -DE/DX = 0.0 ! ! A25 A(9,11,13) 123.4317 -DE/DX = 0.0 ! ! A26 A(9,11,14) 123.6938 -DE/DX = 0.0 ! ! A27 A(13,11,14) 112.8732 -DE/DX = 0.0 ! ! A28 A(10,12,15) 123.4185 -DE/DX = 0.0 ! ! A29 A(10,12,16) 123.5832 -DE/DX = 0.0 ! ! A30 A(15,12,16) 112.9983 -DE/DX = 0.0 ! ! A31 A(3,17,18) 96.6852 -DE/DX = 0.0 ! ! A32 A(3,17,19) 106.6409 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.574 -DE/DX = 0.0 ! ! A34 A(2,18,17) 117.0862 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -178.1644 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 52.3278 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) -62.7828 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 0.1867 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -129.3211 -DE/DX = 0.0 ! ! D6 D(5,1,2,18) 115.5683 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0928 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 177.7588 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -178.1323 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.4663 -DE/DX = 0.0 ! ! D11 D(1,2,10,9) -54.2939 -DE/DX = 0.0 ! ! D12 D(1,2,10,12) 125.2683 -DE/DX = 0.0 ! ! D13 D(8,2,10,9) 175.9205 -DE/DX = 0.0 ! ! D14 D(8,2,10,12) -4.5173 -DE/DX = 0.0 ! ! D15 D(18,2,10,9) 62.6626 -DE/DX = 0.0 ! ! D16 D(18,2,10,12) -117.7752 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) 52.9923 -DE/DX = 0.0 ! ! D18 D(8,2,18,17) 175.6837 -DE/DX = 0.0 ! ! D19 D(10,2,18,17) -63.5493 -DE/DX = 0.0 ! ! D20 D(7,3,4,1) 179.8585 -DE/DX = 0.0 ! ! D21 D(7,3,4,6) 2.0295 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -50.6675 -DE/DX = 0.0 ! ! D23 D(9,3,4,6) 131.5035 -DE/DX = 0.0 ! ! D24 D(17,3,4,1) 59.7307 -DE/DX = 0.0 ! ! D25 D(17,3,4,6) -118.0982 -DE/DX = 0.0 ! ! D26 D(4,3,9,10) 45.1714 -DE/DX = 0.0 ! ! D27 D(4,3,9,11) -135.5417 -DE/DX = 0.0 ! ! D28 D(7,3,9,10) 174.5016 -DE/DX = 0.0 ! ! D29 D(7,3,9,11) -6.2114 -DE/DX = 0.0 ! ! D30 D(17,3,9,10) -66.0547 -DE/DX = 0.0 ! ! D31 D(17,3,9,11) 113.2323 -DE/DX = 0.0 ! ! D32 D(4,3,17,18) -57.7442 -DE/DX = 0.0 ! ! D33 D(4,3,17,19) 57.1812 -DE/DX = 0.0 ! ! D34 D(7,3,17,18) -179.8435 -DE/DX = 0.0 ! ! D35 D(7,3,17,19) -64.9182 -DE/DX = 0.0 ! ! D36 D(9,3,17,18) 58.4969 -DE/DX = 0.0 ! ! D37 D(9,3,17,19) 173.4222 -DE/DX = 0.0 ! ! D38 D(3,9,10,2) 6.2748 -DE/DX = 0.0 ! ! D39 D(3,9,10,12) -173.2703 -DE/DX = 0.0 ! ! D40 D(11,9,10,2) -172.9926 -DE/DX = 0.0 ! ! D41 D(11,9,10,12) 7.4622 -DE/DX = 0.0 ! ! D42 D(3,9,11,13) -179.3253 -DE/DX = 0.0 ! ! D43 D(3,9,11,14) 1.1251 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -0.1272 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -179.6768 -DE/DX = 0.0 ! ! D46 D(2,10,12,15) 0.6058 -DE/DX = 0.0 ! ! D47 D(2,10,12,16) -179.4423 -DE/DX = 0.0 ! ! D48 D(9,10,12,15) -179.8939 -DE/DX = 0.0 ! ! D49 D(9,10,12,16) 0.058 -DE/DX = 0.0 ! ! D50 D(3,17,18,2) 3.9148 -DE/DX = 0.0 ! ! 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THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 0 minutes 9.5 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 2 15:53:59 2017.