Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040909/Gau-29289.inp" -scrdir="/home/scan-user-1/run/10040909/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29297. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 16-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.485498.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 -6.93438 -1.25347 0. C -5.4886 -1.25347 0. C -4.78992 -0.06303 0. C -5.51641 1.13946 0.00013 C -6.90637 1.13946 0.00025 C -7.63292 -0.063 0.00025 H -3.69113 -0.04649 -0.00015 H -4.97044 2.0947 0.00015 H -7.45238 2.09467 0.00049 H -8.73169 -0.0463 0.00045 S -6.21176 -3.45866 -0.00032 O -5.03127 -4.6399 0.00174 O -6.80514 -4.04915 1.44471 C -5.06163 -2.64702 -0.00014 H -4.51281 -2.94427 -0.86925 H -4.4513 -2.77748 0.86899 C -7.36139 -2.64718 -0.00023 H -8.12392 -2.36575 0.69564 H -7.75787 -3.35663 -0.6962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,17) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,14) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,7) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,8) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,9) 1.1002 estimate D2E/DX2 ! ! R12 R(6,10) 1.0989 estimate D2E/DX2 ! ! R13 R(11,12) 1.67 estimate D2E/DX2 ! ! R14 R(11,13) 1.67 estimate D2E/DX2 ! ! R15 R(11,14) 1.4077 estimate D2E/DX2 ! ! R16 R(11,17) 1.4072 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,17) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,17) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,14) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,14) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,7) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,10) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.2702 estimate D2E/DX2 ! ! A19 A(12,11,13) 90.0 estimate D2E/DX2 ! ! A20 A(12,11,14) 80.2283 estimate D2E/DX2 ! ! A21 A(13,11,14) 119.6084 estimate D2E/DX2 ! ! A22 A(13,11,17) 85.0413 estimate D2E/DX2 ! ! A23 A(14,11,17) 109.5728 estimate D2E/DX2 ! ! A24 A(2,14,11) 108.1756 estimate D2E/DX2 ! ! A25 A(2,14,15) 114.5792 estimate D2E/DX2 ! ! A26 A(2,14,16) 106.4744 estimate D2E/DX2 ! ! A27 A(11,14,15) 104.9986 estimate D2E/DX2 ! ! A28 A(11,14,16) 113.3187 estimate D2E/DX2 ! ! A29 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A30 A(1,17,11) 108.183 estimate D2E/DX2 ! ! A31 A(1,17,18) 87.5458 estimate D2E/DX2 ! ! A32 A(1,17,19) 137.9534 estimate D2E/DX2 ! ! A33 A(11,17,18) 137.2172 estimate D2E/DX2 ! ! A34 A(11,17,19) 85.4305 estimate D2E/DX2 ! ! A35 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! A36 L(12,11,17,13,-1) 175.0413 estimate D2E/DX2 ! ! A37 L(12,11,17,13,-2) 188.4651 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 179.9938 estimate D2E/DX2 ! ! D3 D(17,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(17,1,2,14) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9879 estimate D2E/DX2 ! ! D7 D(17,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(17,1,6,10) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,17,11) 0.0018 estimate D2E/DX2 ! ! D10 D(2,1,17,18) 139.3904 estimate D2E/DX2 ! ! D11 D(2,1,17,19) -103.8247 estimate D2E/DX2 ! ! D12 D(6,1,17,11) -179.9951 estimate D2E/DX2 ! ! D13 D(6,1,17,18) -40.6065 estimate D2E/DX2 ! ! D14 D(6,1,17,19) 76.1784 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,7) -179.991 estimate D2E/DX2 ! ! D17 D(14,2,3,4) 179.9984 estimate D2E/DX2 ! ! D18 D(14,2,3,7) 0.0013 estimate D2E/DX2 ! ! D19 D(1,2,14,11) 0.0041 estimate D2E/DX2 ! ! D20 D(1,2,14,15) 116.7283 estimate D2E/DX2 ! ! D21 D(1,2,14,16) -122.1068 estimate D2E/DX2 ! ! D22 D(3,2,14,11) -179.989 estimate D2E/DX2 ! ! D23 D(3,2,14,15) -63.2648 estimate D2E/DX2 ! ! D24 D(3,2,14,16) 57.9001 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,8) 179.9989 estimate D2E/DX2 ! ! D27 D(7,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(7,3,4,8) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,9) 179.9918 estimate D2E/DX2 ! ! D31 D(8,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(8,4,5,9) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9934 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0022 estimate D2E/DX2 ! ! D37 D(12,11,14,2) -179.9261 estimate D2E/DX2 ! ! D38 D(12,11,14,15) 57.3087 estimate D2E/DX2 ! ! D39 D(12,11,14,16) -62.1157 estimate D2E/DX2 ! ! D40 D(13,11,14,2) -95.5425 estimate D2E/DX2 ! ! D41 D(13,11,14,15) 141.6923 estimate D2E/DX2 ! ! D42 D(13,11,14,16) 22.2679 estimate D2E/DX2 ! ! D43 D(17,11,14,2) -0.003 estimate D2E/DX2 ! ! D44 D(17,11,14,15) -122.7682 estimate D2E/DX2 ! ! D45 D(17,11,14,16) 117.8074 estimate D2E/DX2 ! ! D46 D(13,11,17,1) 119.7029 estimate D2E/DX2 ! ! D47 D(13,11,17,18) 12.9314 estimate D2E/DX2 ! ! D48 D(13,11,17,19) -101.0201 estimate D2E/DX2 ! ! D49 D(14,11,17,1) 0.0008 estimate D2E/DX2 ! ! D50 D(14,11,17,18) -106.7707 estimate D2E/DX2 ! ! D51 D(14,11,17,19) 139.2778 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 -6.934383 -1.253465 0.000000 2 6 0 -5.488604 -1.253465 0.000000 3 6 0 -4.789916 -0.063025 0.000000 4 6 0 -5.516411 1.139463 0.000130 5 6 0 -6.906374 1.139462 0.000247 6 6 0 -7.632924 -0.063003 0.000252 7 1 0 -3.691129 -0.046492 -0.000147 8 1 0 -4.970444 2.094705 0.000150 9 1 0 -7.452379 2.094671 0.000485 10 1 0 -8.731686 -0.046301 0.000454 11 16 0 -6.211762 -3.458664 -0.000322 12 8 0 -5.031267 -4.639904 0.001735 13 8 0 -6.805142 -4.049153 1.444712 14 6 0 -5.061627 -2.647024 -0.000143 15 1 0 -4.512808 -2.944270 -0.869248 16 1 0 -4.451304 -2.777475 0.868988 17 6 0 -7.361387 -2.647184 -0.000230 18 1 0 -8.123921 -2.365755 0.695643 19 1 0 -7.757875 -3.356633 -0.696204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 H 3.460561 2.165110 1.098911 2.176728 3.426994 8 H 3.881662 3.388028 2.165269 1.100258 2.158776 9 H 3.387969 3.881550 3.427005 2.158795 1.100248 10 H 2.165073 3.460466 3.941806 3.426956 2.176648 11 S 2.320578 2.320746 3.681306 4.650407 4.650296 12 O 3.884562 3.417181 4.583238 5.799694 6.075944 13 O 3.149566 3.411207 4.694416 5.537994 5.386878 14 C 2.334357 1.457503 2.598245 3.813701 4.211955 15 H 3.078707 2.136958 3.022243 4.294172 4.812696 16 H 3.040300 2.038072 2.870198 4.151117 4.703666 17 C 1.457664 2.334474 3.645592 4.212200 3.813886 18 H 1.770906 2.943808 4.111213 4.423731 3.775254 19 H 2.363504 3.171373 4.487909 5.071875 4.628711 6 7 8 9 10 6 C 0.000000 7 H 3.941830 0.000000 8 H 3.427025 2.494268 0.000000 9 H 2.165214 4.328000 2.481935 0.000000 10 H 1.098889 5.040557 4.327915 2.494070 0.000000 11 S 3.681062 4.242229 5.690411 5.690225 4.241962 12 O 5.264660 4.784914 6.734883 7.156555 5.898668 13 O 4.319847 5.273138 6.572661 6.344390 4.671218 14 C 3.645371 2.939563 4.742606 5.310308 4.498121 15 H 4.335072 3.134902 5.133863 5.898172 5.191679 16 H 4.271506 2.965052 4.976196 5.787794 5.151245 17 C 2.598408 4.498266 5.310567 4.742728 2.939781 18 H 2.455058 5.051015 5.506708 4.563947 2.496504 19 H 3.368777 5.289608 6.162123 5.504127 3.520218 11 12 13 14 15 11 S 0.000000 12 O 1.670000 0.000000 13 O 1.670000 2.361737 0.000000 14 C 1.407683 1.993112 2.663347 0.000000 15 H 1.976380 1.975496 3.439472 1.070000 0.000000 16 H 2.078203 2.134742 2.736635 1.070000 1.747303 17 C 1.407174 3.066006 2.088728 2.299760 2.992967 18 H 2.309799 3.900996 2.265858 3.152916 3.977902 19 H 1.698566 3.093266 2.443523 2.873638 3.275736 16 17 18 19 16 H 0.000000 17 C 3.039917 0.000000 18 H 3.699686 1.070000 0.000000 19 H 3.703871 1.070000 1.747303 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687758 -0.721485 -0.167426 2 6 0 -0.599836 0.712478 -0.005263 3 6 0 -1.742475 1.467534 0.166721 4 6 0 -2.983769 0.809668 0.179929 5 6 0 -3.068287 -0.568949 0.024143 6 6 0 -1.915371 -1.352267 -0.151908 7 1 0 -1.692124 2.558220 0.291119 8 1 0 -3.901545 1.400984 0.316307 9 1 0 -4.052421 -1.060708 0.038255 10 1 0 -1.998803 -2.441202 -0.273634 11 16 0 1.551523 -0.119728 -0.260113 12 8 0 2.799430 0.989281 -0.218561 13 8 0 2.207550 -0.907318 1.058307 14 6 0 0.813461 1.063311 -0.067105 15 1 0 1.080050 1.693347 -0.889835 16 1 0 1.043153 1.560637 0.852030 17 6 0 0.673758 -1.217652 -0.325151 18 1 0 0.397419 -2.040309 0.300765 19 1 0 1.305716 -1.566852 -1.114827 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7043794 0.7508276 0.6263825 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 349.3073553629 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) = 0.398502393982 A.U. after 25 cycles NFock= 24 Conv=0.95D-08 -V/T= 1.0116 ********************************************************************** 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 -- -1.34270 -1.13439 -1.09869 -1.00265 -0.98830 Alpha occ. eigenvalues -- -0.88294 -0.84708 -0.81672 -0.78961 -0.75192 Alpha occ. eigenvalues -- -0.68597 -0.65390 -0.63743 -0.60140 -0.58987 Alpha occ. eigenvalues -- -0.56720 -0.55976 -0.54686 -0.51474 -0.49975 Alpha occ. eigenvalues -- -0.48848 -0.47817 -0.41624 -0.39931 -0.37944 Alpha occ. eigenvalues -- -0.34986 -0.33209 -0.32292 -0.29490 Alpha virt. eigenvalues -- -0.03436 -0.03388 -0.02856 0.04724 0.05421 Alpha virt. eigenvalues -- 0.07976 0.09041 0.11142 0.12653 0.13018 Alpha virt. eigenvalues -- 0.13558 0.13974 0.14132 0.14910 0.15991 Alpha virt. eigenvalues -- 0.16436 0.17072 0.17541 0.18631 0.18897 Alpha virt. eigenvalues -- 0.19114 0.19407 0.20584 0.32808 0.33401 Alpha virt. eigenvalues -- 0.34060 0.34810 0.35980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.935245 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.012020 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.132572 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138980 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.118620 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.176075 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.830746 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839212 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840798 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.832182 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.478946 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.994778 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 7.064611 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.868572 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.713915 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.672967 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.948082 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.650447 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.751231 Mulliken charges: 1 1 C 0.064755 2 C -0.012020 3 C -0.132572 4 C -0.138980 5 C -0.118620 6 C -0.176075 7 H 0.169254 8 H 0.160788 9 H 0.159202 10 H 0.167818 11 S 2.521054 12 O -0.994778 13 O -1.064611 14 C -0.868572 15 H 0.286085 16 H 0.327033 17 C -0.948082 18 H 0.349553 19 H 0.248769 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.064755 2 C -0.012020 3 C 0.036682 4 C 0.021808 5 C 0.040581 6 C -0.008257 11 S 2.521054 12 O -0.994778 13 O -1.064611 14 C -0.255454 17 C -0.349760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.9207 Y= -0.9727 Z= -6.8088 Tot= 12.0717 N-N= 3.493073553629D+02 E-N=-6.254089555322D+02 KE=-3.446216368788D+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 0.026961086 0.074248489 -0.034311591 2 6 -0.014546466 0.069423209 -0.004771629 3 6 0.006782012 -0.002949083 0.000691479 4 6 0.001245068 0.008305712 -0.000060873 5 6 -0.001295115 0.007522275 0.000952035 6 6 -0.009674339 -0.000093922 -0.000861072 7 1 -0.004268621 -0.000650875 0.000215066 8 1 -0.002013970 -0.003743562 0.000026751 9 1 0.001892921 -0.003868188 0.000096504 10 1 0.004471910 0.000475855 -0.000139531 11 16 0.079005857 -0.510739401 0.270181670 12 8 -0.076953975 -0.013941153 -0.053923027 13 8 0.030219414 0.003622208 -0.055202181 14 6 0.210059445 0.226381499 -0.030383119 15 1 0.057356319 0.005747879 -0.032836730 16 1 0.042814538 -0.007191771 0.036029606 17 6 -0.227390410 0.173053294 -0.091945357 18 1 -0.042352197 -0.028681063 0.049849128 19 1 -0.082313478 0.003078598 -0.053607128 ------------------------------------------------------------------- Cartesian Forces: Max 0.510739401 RMS 0.100408511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.374837569 RMS 0.060193253 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 --- 0.01645 0.01657 0.02051 0.02085 0.02130 Eigenvalues --- 0.02135 0.02188 0.02224 0.02240 0.04299 Eigenvalues --- 0.05305 0.06272 0.06908 0.07530 0.07925 Eigenvalues --- 0.09009 0.10096 0.10193 0.10526 0.11521 Eigenvalues --- 0.14615 0.15522 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22554 0.22832 0.23927 Eigenvalues --- 0.24621 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.34402 0.35020 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37282 0.39757 0.39757 0.42016 Eigenvalues --- 0.43665 0.46215 0.47671 0.48700 1.05926 Eigenvalues --- 1.11890 RFO step: Lambda=-3.56719657D-01 EMin= 1.64512776D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.05381590 RMS(Int)= 0.00186953 Iteration 2 RMS(Cart)= 0.00174074 RMS(Int)= 0.00032765 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00032765 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.04966 0.00000 0.00729 0.00659 2.73872 R2 2.60834 0.00945 0.00000 0.00452 0.00448 2.61282 R3 2.75459 0.09930 0.00000 0.06343 0.06326 2.81784 R4 2.60845 0.00464 0.00000 0.00147 0.00143 2.60987 R5 2.75428 0.07844 0.00000 0.04761 0.04739 2.80167 R6 2.65490 0.00059 0.00000 0.00170 0.00174 2.65664 R7 2.07664 -0.00428 0.00000 -0.00317 -0.00317 2.07347 R8 2.62665 -0.00649 0.00000 -0.00142 -0.00134 2.62531 R9 2.07919 -0.00425 0.00000 -0.00316 -0.00316 2.07603 R10 2.65491 0.00043 0.00000 0.00173 0.00177 2.65669 R11 2.07917 -0.00430 0.00000 -0.00319 -0.00319 2.07598 R12 2.07660 -0.00446 0.00000 -0.00331 -0.00331 2.07329 R13 3.15584 -0.04460 0.00000 -0.03045 -0.03045 3.12539 R14 3.15584 -0.05978 0.00000 -0.04081 -0.04081 3.11503 R15 2.66013 0.37484 0.00000 0.13535 0.13583 2.79596 R16 2.65917 0.36742 0.00000 0.13290 0.13342 2.79259 R17 2.02201 0.05449 0.00000 0.03849 0.03849 2.06050 R18 2.02201 0.05456 0.00000 0.03854 0.03854 2.06055 R19 2.02201 0.05506 0.00000 0.03889 0.03889 2.06090 R20 2.02201 0.06333 0.00000 0.04473 0.04473 2.06674 A1 2.10144 -0.01574 0.00000 -0.00547 -0.00531 2.09613 A2 1.86809 0.06994 0.00000 0.02546 0.02471 1.89280 A3 2.31365 -0.05420 0.00000 -0.01999 -0.01942 2.29423 A4 2.10154 -0.01132 0.00000 -0.00128 -0.00110 2.10044 A5 1.86811 0.06046 0.00000 0.01627 0.01547 1.88358 A6 2.31354 -0.04914 0.00000 -0.01498 -0.01438 2.29916 A7 2.06738 0.01294 0.00000 0.00418 0.00402 2.07140 A8 2.11658 -0.00708 0.00000 -0.00270 -0.00262 2.11397 A9 2.09922 -0.00586 0.00000 -0.00148 -0.00140 2.09782 A10 2.11427 0.00000 0.00000 -0.00161 -0.00164 2.11263 A11 2.07888 -0.00011 0.00000 0.00069 0.00071 2.07959 A12 2.09003 0.00012 0.00000 0.00092 0.00093 2.09097 A13 2.11431 0.00083 0.00000 -0.00068 -0.00071 2.11361 A14 2.09008 -0.00013 0.00000 0.00063 0.00064 2.09072 A15 2.07880 -0.00070 0.00000 0.00006 0.00007 2.07886 A16 2.06743 0.01329 0.00000 0.00487 0.00472 2.07215 A17 2.11664 -0.00608 0.00000 -0.00187 -0.00180 2.11484 A18 2.09911 -0.00721 0.00000 -0.00300 -0.00292 2.09619 A19 1.57080 -0.02669 0.00000 -0.01216 -0.01303 1.55777 A20 1.40025 0.14750 0.00000 0.11730 0.11596 1.51621 A21 2.08756 0.02173 0.00000 0.02310 0.02369 2.11125 A22 1.48425 0.05698 0.00000 0.03883 0.03894 1.52319 A23 1.91241 -0.10517 0.00000 -0.04529 -0.04480 1.86761 A24 1.88802 -0.00603 0.00000 0.00782 0.00804 1.89606 A25 1.99978 -0.02080 0.00000 -0.02802 -0.02840 1.97138 A26 1.85833 0.00982 0.00000 0.00716 0.00717 1.86550 A27 1.83257 0.03169 0.00000 0.03187 0.03220 1.86478 A28 1.97778 -0.00099 0.00000 -0.00425 -0.00458 1.97321 A29 1.91063 -0.01449 0.00000 -0.01544 -0.01556 1.89508 A30 1.88815 -0.01920 0.00000 -0.00426 -0.00365 1.88450 A31 1.52796 0.03336 0.00000 0.02548 0.02532 1.55328 A32 2.40774 -0.03215 0.00000 -0.03449 -0.03504 2.37270 A33 2.39489 -0.03245 0.00000 -0.03880 -0.03900 2.35589 A34 1.49104 0.05023 0.00000 0.04848 0.04911 1.54016 A35 1.91063 -0.02255 0.00000 -0.02087 -0.02063 1.89000 A36 3.05505 0.03029 0.00000 0.02667 0.02591 3.08096 A37 3.28934 0.06607 0.00000 0.09839 0.09897 3.38831 D1 -0.00021 -0.00448 0.00000 -0.00643 -0.00648 -0.00669 D2 3.14148 -0.00488 0.00000 -0.00587 -0.00578 3.13571 D3 3.14143 0.00033 0.00000 0.00050 0.00041 -3.14134 D4 -0.00006 -0.00008 0.00000 0.00106 0.00112 0.00105 D5 0.00021 0.00364 0.00000 0.00507 0.00504 0.00525 D6 -3.14138 0.00287 0.00000 0.00412 0.00405 -3.13733 D7 -3.14144 -0.00259 0.00000 -0.00393 -0.00368 3.13806 D8 0.00015 -0.00336 0.00000 -0.00488 -0.00467 -0.00452 D9 0.00003 0.00947 0.00000 0.01125 0.01152 0.01155 D10 2.43282 -0.01712 0.00000 -0.02117 -0.02098 2.41184 D11 -1.81208 -0.02845 0.00000 -0.04067 -0.04033 -1.85242 D12 -3.14151 0.01510 0.00000 0.01937 0.01947 -3.12204 D13 -0.70872 -0.01150 0.00000 -0.01306 -0.01302 -0.72174 D14 1.32956 -0.02283 0.00000 -0.03256 -0.03238 1.29718 D15 0.00011 0.00232 0.00000 0.00354 0.00365 0.00376 D16 -3.14144 0.00085 0.00000 0.00163 0.00170 -3.13973 D17 3.14156 0.00286 0.00000 0.00282 0.00276 -3.13886 D18 0.00002 0.00138 0.00000 0.00091 0.00081 0.00083 D19 0.00007 -0.00935 0.00000 -0.01299 -0.01337 -0.01330 D20 2.03729 0.01380 0.00000 0.01545 0.01506 2.05235 D21 -2.13117 -0.01044 0.00000 -0.01638 -0.01661 -2.14777 D22 -3.14140 -0.00983 0.00000 -0.01234 -0.01256 3.12922 D23 -1.10418 0.01332 0.00000 0.01610 0.01587 -1.08831 D24 1.01055 -0.01092 0.00000 -0.01573 -0.01580 0.99475 D25 -0.00001 0.00047 0.00000 0.00043 0.00037 0.00036 D26 3.14157 -0.00076 0.00000 -0.00111 -0.00115 3.14043 D27 3.14153 0.00193 0.00000 0.00232 0.00230 -3.13935 D28 -0.00007 0.00070 0.00000 0.00079 0.00079 0.00072 D29 0.00001 -0.00126 0.00000 -0.00172 -0.00175 -0.00174 D30 3.14145 -0.00122 0.00000 -0.00162 -0.00159 3.13986 D31 -3.14157 -0.00002 0.00000 -0.00018 -0.00023 3.14139 D32 -0.00013 0.00002 0.00000 -0.00008 -0.00007 -0.00020 D33 -0.00011 -0.00086 0.00000 -0.00111 -0.00105 -0.00116 D34 3.14148 -0.00010 0.00000 -0.00017 -0.00007 3.14141 D35 -3.14155 -0.00090 0.00000 -0.00121 -0.00121 3.14042 D36 0.00004 -0.00014 0.00000 -0.00027 -0.00023 -0.00019 D37 -3.14030 -0.04977 0.00000 -0.05853 -0.05884 3.08404 D38 1.00023 -0.03991 0.00000 -0.04760 -0.04804 0.95219 D39 -1.08412 -0.04215 0.00000 -0.04701 -0.04735 -1.13147 D40 -1.66753 0.00068 0.00000 -0.00912 -0.00884 -1.67637 D41 2.47300 0.01055 0.00000 0.00181 0.00196 2.47496 D42 0.38865 0.00830 0.00000 0.00240 0.00265 0.39130 D43 -0.00005 0.01558 0.00000 0.02043 0.02030 0.02025 D44 -2.14271 0.02545 0.00000 0.03136 0.03110 -2.11160 D45 2.05613 0.02320 0.00000 0.03195 0.03179 2.08792 D46 2.08921 0.01721 0.00000 0.01418 0.01379 2.10300 D47 0.22570 0.00853 0.00000 0.00416 0.00372 0.22941 D48 -1.76313 -0.00198 0.00000 -0.00441 -0.00427 -1.76740 D49 0.00001 -0.01563 0.00000 -0.01976 -0.01946 -0.01945 D50 -1.86350 -0.02431 0.00000 -0.02978 -0.02954 -1.89304 D51 2.43086 -0.03483 0.00000 -0.03835 -0.03752 2.39333 Item Value Threshold Converged? Maximum Force 0.374838 0.000450 NO RMS Force 0.060193 0.000300 NO Maximum Displacement 0.283906 0.001800 NO RMS Displacement 0.053177 0.001200 NO Predicted change in Energy=-1.556136D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.928267 -1.237963 -0.002425 2 6 0 -5.479056 -1.228857 0.006341 3 6 0 -4.788751 -0.032678 0.001035 4 6 0 -5.519712 1.168145 -0.008339 5 6 0 -6.908944 1.161229 -0.011818 6 6 0 -7.629142 -0.046139 -0.008178 7 1 0 -3.691743 -0.010958 0.005807 8 1 0 -4.978426 2.124123 -0.011489 9 1 0 -7.459446 2.111885 -0.017514 10 1 0 -8.726192 -0.032491 -0.010839 11 16 0 -6.196993 -3.525092 0.037032 12 8 0 -5.135241 -4.790140 -0.050584 13 8 0 -6.776450 -4.137610 1.453465 14 6 0 -5.014068 -2.636573 0.019239 15 1 0 -4.433732 -2.900794 -0.865239 16 1 0 -4.379634 -2.752509 0.898451 17 6 0 -7.391328 -2.655353 0.006377 18 1 0 -8.162364 -2.378890 0.726401 19 1 0 -7.831850 -3.342852 -0.721222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449266 0.000000 3 C 2.455658 1.381085 0.000000 4 C 2.788085 2.397392 1.405833 0.000000 5 C 2.399289 2.785215 2.433269 1.389254 0.000000 6 C 1.382643 2.453956 2.840438 2.433964 1.405858 7 H 3.461314 2.162815 1.097234 2.175306 3.424138 8 H 3.886590 3.390195 2.165161 1.098588 2.157328 9 H 3.391735 3.883693 3.425216 2.157150 1.098559 10 H 2.164663 3.460560 3.937459 3.423893 2.174249 11 S 2.401515 2.406049 3.765820 4.742071 4.740344 12 O 3.979350 3.578294 4.770343 5.970826 6.210179 13 O 3.248172 3.498320 4.786541 5.645113 5.499301 14 C 2.370809 1.482580 2.613689 3.838269 4.244387 15 H 3.119640 2.155858 3.017045 4.297661 4.832704 16 H 3.098540 2.079928 2.893132 4.182531 4.747983 17 C 1.491139 2.385723 3.694843 4.257029 3.846989 18 H 1.831911 3.006860 4.172785 4.483850 3.827333 19 H 2.400768 3.245607 4.554049 5.118914 4.652070 6 7 8 9 10 6 C 0.000000 7 H 3.937581 0.000000 8 H 3.425835 2.492875 0.000000 9 H 2.164706 4.324650 2.481058 0.000000 10 H 1.097138 5.034523 4.323972 2.490590 0.000000 11 S 3.762473 4.315830 5.779350 5.776874 4.312470 12 O 5.359747 4.992739 6.916152 7.282924 5.960850 13 O 4.427597 5.351671 6.677446 6.456505 4.774692 14 C 3.680993 2.939825 4.760928 5.341262 4.534535 15 H 4.369696 3.108121 5.125950 5.916124 5.232816 16 H 4.325010 2.964136 4.996806 5.829799 5.207482 17 C 2.620069 4.547500 5.354045 4.767784 2.943053 18 H 2.503130 5.110070 5.564088 4.605928 2.523294 19 H 3.379029 5.363821 6.207541 5.512536 3.501854 11 12 13 14 15 11 S 0.000000 12 O 1.653887 0.000000 13 O 1.648403 2.319812 0.000000 14 C 1.479559 2.158104 2.723253 0.000000 15 H 2.076759 2.173800 3.520572 1.090368 0.000000 16 H 2.154466 2.371403 2.823344 1.090394 1.770738 17 C 1.477776 3.106524 2.160840 2.377369 3.093110 18 H 2.377328 3.947317 2.354247 3.237012 4.087590 19 H 1.811330 3.133066 2.544558 2.997834 3.429776 16 17 18 19 16 H 0.000000 17 C 3.142536 0.000000 18 H 3.805028 1.090579 0.000000 19 H 3.858710 1.093670 1.770332 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 -0.719993 -0.717104 -0.166948 2 6 0 -0.651105 0.720758 0.000917 3 6 0 -1.805943 1.460224 0.165030 4 6 0 -3.041529 0.789650 0.170067 5 6 0 -3.109013 -0.589178 0.014171 6 6 0 -1.944748 -1.358628 -0.155739 7 1 0 -1.768698 2.549518 0.291416 8 1 0 -3.964943 1.370179 0.301168 9 1 0 -4.085561 -1.092277 0.022949 10 1 0 -2.017063 -2.446615 -0.277263 11 16 0 1.599662 -0.098379 -0.227407 12 8 0 2.909779 0.908614 -0.297422 13 8 0 2.282156 -0.861201 1.064699 14 6 0 0.776594 1.117650 -0.045950 15 1 0 1.006128 1.781836 -0.879661 16 1 0 0.990085 1.642741 0.885533 17 6 0 0.667529 -1.241338 -0.320112 18 1 0 0.403624 -2.075661 0.330751 19 1 0 1.275595 -1.627164 -1.143220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7133750 0.7155741 0.6026194 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 345.5321647837 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= 0.999987 0.004708 -0.000521 -0.001984 Ang= 0.59 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) = 0.244745857085 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 1.0071 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 0.024097298 0.036569386 -0.030779335 2 6 -0.018861002 0.032991256 -0.003901834 3 6 0.005800167 -0.004629574 0.000867097 4 6 0.001320946 0.006494410 -0.000070491 5 6 -0.001386817 0.005819583 0.000830064 6 6 -0.007177602 -0.003948076 -0.000951588 7 1 -0.003497618 -0.000468477 0.000148242 8 1 -0.001541179 -0.003184585 -0.000012602 9 1 0.001467369 -0.003199662 0.000109257 10 1 0.003648403 0.000261220 -0.000194329 11 16 0.071571427 -0.406297511 0.245318281 12 8 -0.070745794 0.034601181 -0.052348024 13 8 0.026412498 0.020413488 -0.056863455 14 6 0.139062186 0.164397519 -0.024909838 15 1 0.037684540 0.004538798 -0.016234353 16 1 0.027674312 -0.007191591 0.020131594 17 6 -0.150418568 0.135897224 -0.081151065 18 1 -0.025247034 -0.029945630 0.035926546 19 1 -0.059863530 0.016881042 -0.035914167 ------------------------------------------------------------------- Cartesian Forces: Max 0.406297511 RMS 0.078787567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.254599058 RMS 0.041289171 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.54D-01 DEPred=-1.56D-01 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 5.0454D-01 9.8840D-01 Trust test= 9.88D-01 RLast= 3.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09239232 RMS(Int)= 0.01119109 Iteration 2 RMS(Cart)= 0.01311016 RMS(Int)= 0.00212856 Iteration 3 RMS(Cart)= 0.00012110 RMS(Int)= 0.00212688 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00212688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73872 0.02458 0.01318 0.00000 0.00931 2.74802 R2 2.61282 0.00322 0.00895 0.00000 0.00872 2.62154 R3 2.81784 0.05011 0.12652 0.00000 0.12546 2.94330 R4 2.60987 0.00129 0.00285 0.00000 0.00259 2.61246 R5 2.80167 0.03786 0.09478 0.00000 0.09349 2.89516 R6 2.65664 0.00050 0.00349 0.00000 0.00372 2.66036 R7 2.07347 -0.00351 -0.00634 0.00000 -0.00634 2.06713 R8 2.62531 -0.00416 -0.00268 0.00000 -0.00219 2.62312 R9 2.07603 -0.00353 -0.00631 0.00000 -0.00631 2.06972 R10 2.65669 0.00043 0.00355 0.00000 0.00382 2.66050 R11 2.07598 -0.00350 -0.00638 0.00000 -0.00638 2.06959 R12 2.07329 -0.00364 -0.00662 0.00000 -0.00662 2.06667 R13 3.12539 -0.06911 -0.06090 0.00000 -0.06090 3.06450 R14 3.11503 -0.06573 -0.08162 0.00000 -0.08162 3.03341 R15 2.79596 0.24796 0.27165 0.00000 0.27421 3.07017 R16 2.79259 0.25460 0.26684 0.00000 0.26955 3.06214 R17 2.06050 0.03213 0.07698 0.00000 0.07698 2.13748 R18 2.06055 0.03310 0.07708 0.00000 0.07708 2.13763 R19 2.06090 0.03398 0.07778 0.00000 0.07778 2.13867 R20 2.06674 0.03739 0.08946 0.00000 0.08946 2.15620 A1 2.09613 -0.00882 -0.01063 0.00000 -0.00975 2.08637 A2 1.89280 0.04800 0.04941 0.00000 0.04513 1.93793 A3 2.29423 -0.03921 -0.03884 0.00000 -0.03557 2.25866 A4 2.10044 -0.00624 -0.00219 0.00000 -0.00115 2.09929 A5 1.88358 0.04190 0.03095 0.00000 0.02642 1.91000 A6 2.29916 -0.03566 -0.02875 0.00000 -0.02527 2.27389 A7 2.07140 0.00807 0.00804 0.00000 0.00713 2.07853 A8 2.11397 -0.00445 -0.00524 0.00000 -0.00479 2.10918 A9 2.09782 -0.00362 -0.00281 0.00000 -0.00236 2.09546 A10 2.11263 -0.00109 -0.00328 0.00000 -0.00343 2.10920 A11 2.07959 0.00031 0.00141 0.00000 0.00148 2.08107 A12 2.09097 0.00078 0.00187 0.00000 0.00194 2.09290 A13 2.11361 -0.00042 -0.00141 0.00000 -0.00152 2.11208 A14 2.09072 0.00055 0.00128 0.00000 0.00133 2.09205 A15 2.07886 -0.00014 0.00013 0.00000 0.00019 2.07905 A16 2.07215 0.00847 0.00944 0.00000 0.00859 2.08075 A17 2.11484 -0.00392 -0.00359 0.00000 -0.00317 2.11167 A18 2.09619 -0.00456 -0.00585 0.00000 -0.00542 2.09076 A19 1.55777 -0.00089 -0.02606 0.00000 -0.03319 1.52457 A20 1.51621 0.08189 0.23192 0.00000 0.22247 1.73868 A21 2.11125 0.01704 0.04739 0.00000 0.04918 2.16044 A22 1.52319 0.03932 0.07789 0.00000 0.07826 1.60145 A23 1.86761 -0.06735 -0.08959 0.00000 -0.08625 1.78136 A24 1.89606 -0.00652 0.01607 0.00000 0.01701 1.91307 A25 1.97138 -0.01487 -0.05681 0.00000 -0.05927 1.91212 A26 1.86550 0.01211 0.01434 0.00000 0.01483 1.88033 A27 1.86478 0.02349 0.06441 0.00000 0.06647 1.93125 A28 1.97321 -0.00340 -0.00915 0.00000 -0.01100 1.96221 A29 1.89508 -0.01169 -0.03111 0.00000 -0.03172 1.86335 A30 1.88450 -0.01632 -0.00731 0.00000 -0.00425 1.88024 A31 1.55328 0.02945 0.05064 0.00000 0.04981 1.60309 A32 2.37270 -0.02853 -0.07008 0.00000 -0.07291 2.29979 A33 2.35589 -0.03027 -0.07800 0.00000 -0.07894 2.27695 A34 1.54016 0.04410 0.09823 0.00000 0.10197 1.64213 A35 1.89000 -0.01756 -0.04126 0.00000 -0.03964 1.85037 A36 3.08096 0.03843 0.05183 0.00000 0.04507 3.12603 A37 3.38831 0.04169 0.19795 0.00000 0.20001 3.58832 D1 -0.00669 -0.00432 -0.01296 0.00000 -0.01322 -0.01991 D2 3.13571 -0.00423 -0.01155 0.00000 -0.01084 3.12487 D3 -3.14134 0.00011 0.00083 0.00000 0.00030 -3.14105 D4 0.00105 0.00019 0.00223 0.00000 0.00268 0.00373 D5 0.00525 0.00337 0.01008 0.00000 0.00992 0.01517 D6 -3.13733 0.00250 0.00810 0.00000 0.00773 -3.12960 D7 3.13806 -0.00179 -0.00736 0.00000 -0.00601 3.13205 D8 -0.00452 -0.00266 -0.00934 0.00000 -0.00820 -0.01272 D9 0.01155 0.00811 0.02304 0.00000 0.02442 0.03597 D10 2.41184 -0.01700 -0.04195 0.00000 -0.04088 2.37096 D11 -1.85242 -0.02370 -0.08067 0.00000 -0.07856 -1.93097 D12 -3.12204 0.01299 0.03894 0.00000 0.03945 -3.08259 D13 -0.72174 -0.01213 -0.02605 0.00000 -0.02585 -0.74759 D14 1.29718 -0.01883 -0.06476 0.00000 -0.06353 1.23365 D15 0.00376 0.00245 0.00731 0.00000 0.00796 0.01172 D16 -3.13973 0.00104 0.00340 0.00000 0.00387 -3.13587 D17 -3.13886 0.00239 0.00552 0.00000 0.00504 -3.13382 D18 0.00083 0.00097 0.00162 0.00000 0.00095 0.00179 D19 -0.01330 -0.00845 -0.02674 0.00000 -0.02900 -0.04230 D20 2.05235 0.00741 0.03011 0.00000 0.02757 2.07992 D21 -2.14777 -0.00779 -0.03322 0.00000 -0.03473 -2.18251 D22 3.12922 -0.00837 -0.02512 0.00000 -0.02632 3.10290 D23 -1.08831 0.00748 0.03173 0.00000 0.03025 -1.05806 D24 0.99475 -0.00772 -0.03160 0.00000 -0.03205 0.96270 D25 0.00036 0.00028 0.00074 0.00000 0.00036 0.00072 D26 3.14043 -0.00077 -0.00229 0.00000 -0.00252 3.13791 D27 -3.13935 0.00168 0.00460 0.00000 0.00442 -3.13493 D28 0.00072 0.00063 0.00157 0.00000 0.00154 0.00226 D29 -0.00174 -0.00126 -0.00350 0.00000 -0.00364 -0.00538 D30 3.13986 -0.00105 -0.00318 0.00000 -0.00298 3.13687 D31 3.14139 -0.00019 -0.00045 0.00000 -0.00075 3.14064 D32 -0.00020 0.00001 -0.00013 0.00000 -0.00009 -0.00028 D33 -0.00116 -0.00066 -0.00210 0.00000 -0.00174 -0.00290 D34 3.14141 0.00020 -0.00013 0.00000 0.00042 -3.14135 D35 3.14042 -0.00087 -0.00242 0.00000 -0.00239 3.13803 D36 -0.00019 -0.00001 -0.00045 0.00000 -0.00023 -0.00042 D37 3.08404 -0.04625 -0.11768 0.00000 -0.12100 2.96305 D38 0.95219 -0.03853 -0.09608 0.00000 -0.09983 0.85236 D39 -1.13147 -0.03757 -0.09470 0.00000 -0.09788 -1.22936 D40 -1.67637 0.00069 -0.01768 0.00000 -0.01594 -1.69232 D41 2.47496 0.00842 0.00392 0.00000 0.00523 2.48018 D42 0.39130 0.00938 0.00530 0.00000 0.00717 0.39847 D43 0.02025 0.01218 0.04060 0.00000 0.03994 0.06019 D44 -2.11160 0.01990 0.06221 0.00000 0.06111 -2.05050 D45 2.08792 0.02086 0.06359 0.00000 0.06305 2.15097 D46 2.10300 0.01013 0.02758 0.00000 0.02429 2.12729 D47 0.22941 0.00276 0.00743 0.00000 0.00427 0.23368 D48 -1.76740 -0.00641 -0.00854 0.00000 -0.00816 -1.77556 D49 -0.01945 -0.01189 -0.03893 0.00000 -0.03720 -0.05665 D50 -1.89304 -0.01926 -0.05907 0.00000 -0.05722 -1.95026 D51 2.39333 -0.02843 -0.07504 0.00000 -0.06965 2.32368 Item Value Threshold Converged? Maximum Force 0.254599 0.000450 NO RMS Force 0.041289 0.000300 NO Maximum Displacement 0.489944 0.001800 NO RMS Displacement 0.102291 0.001200 NO Predicted change in Energy=-1.375943D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.913341 -1.210355 -0.009347 2 6 0 -5.459660 -1.182232 0.016981 3 6 0 -4.785417 0.024566 0.002289 4 6 0 -5.525521 1.221840 -0.024001 5 6 0 -6.913416 1.200604 -0.034319 6 6 0 -7.620351 -0.016886 -0.025320 7 1 0 -3.692095 0.056420 0.016469 8 1 0 -4.993825 2.179335 -0.032164 9 1 0 -7.473141 2.141811 -0.050333 10 1 0 -8.713934 -0.010308 -0.033956 11 16 0 -6.164467 -3.662319 0.116677 12 8 0 -5.363589 -5.049408 -0.137028 13 8 0 -6.714518 -4.315255 1.476020 14 6 0 -4.922640 -2.616588 0.054660 15 1 0 -4.286272 -2.806789 -0.860904 16 1 0 -4.238797 -2.705043 0.951382 17 6 0 -7.444711 -2.674242 0.014582 18 1 0 -8.234523 -2.413886 0.782202 19 1 0 -7.971121 -3.304780 -0.777391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454191 0.000000 3 C 2.460330 1.382454 0.000000 4 C 2.800326 2.405323 1.407803 0.000000 5 C 2.411088 2.791764 2.431622 1.388095 0.000000 6 C 1.387259 2.455282 2.835372 2.433671 1.407878 7 H 3.461475 2.158366 1.093878 2.172853 3.418865 8 H 3.895518 3.394047 2.165099 1.095247 2.154704 9 H 3.398834 3.886888 3.421894 2.154127 1.095181 10 H 2.163990 3.459234 3.928839 3.418225 2.169833 11 S 2.566870 2.580218 3.938017 4.927783 4.922575 12 O 4.142023 3.871433 5.108708 6.274356 6.440121 13 O 3.447644 3.676860 4.972661 5.858600 5.722358 14 C 2.438130 1.532054 2.645235 3.886281 4.306049 15 H 3.189865 2.187854 3.001802 4.297208 4.862543 16 H 3.210962 2.163923 2.941145 4.245873 4.835211 17 C 1.557528 2.483249 3.788873 4.343297 3.911406 18 H 1.954626 3.130879 4.295421 4.605123 3.934027 19 H 2.468887 3.382849 4.673451 5.199888 4.687150 6 7 8 9 10 6 C 0.000000 7 H 3.929163 0.000000 8 H 3.423752 2.490710 0.000000 9 H 2.163855 4.318521 2.479666 0.000000 10 H 1.093636 5.022535 4.316683 2.484241 0.000000 11 S 3.927969 4.466731 5.959655 5.952180 4.456417 12 O 5.516496 5.374657 7.238953 7.494755 6.052104 13 O 4.642255 5.511522 6.885863 6.678246 4.980990 14 C 3.747332 2.942902 4.797238 5.399856 4.601572 15 H 4.426945 3.052998 5.103810 5.941532 5.301729 16 H 4.428888 2.966247 5.039304 5.912395 5.315951 17 C 2.663453 4.640974 5.437484 4.816574 2.951242 18 H 2.602865 5.227085 5.680053 4.693314 2.583241 19 H 3.391002 5.498903 6.284518 5.517422 3.458035 11 12 13 14 15 11 S 0.000000 12 O 1.621662 0.000000 13 O 1.605209 2.228433 0.000000 14 C 1.624664 2.479877 2.848958 0.000000 15 H 2.283684 2.591128 3.692298 1.131105 0.000000 16 H 2.306798 2.818837 2.999538 1.131183 1.815761 17 C 1.620414 3.161561 2.315579 2.523048 3.280210 18 H 2.507317 4.004151 2.531206 3.396907 4.294515 19 H 2.047239 3.202033 2.770915 3.234061 3.719284 16 17 18 19 16 H 0.000000 17 C 3.340124 0.000000 18 H 4.009891 1.131737 0.000000 19 H 4.156752 1.141011 1.815324 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 -0.779584 -0.709432 -0.163353 2 6 0 -0.752013 0.734857 0.003802 3 6 0 -1.930744 1.442360 0.149448 4 6 0 -3.153006 0.743802 0.147789 5 6 0 -3.183794 -0.636414 0.003348 6 6 0 -1.996049 -1.376194 -0.151918 7 1 0 -1.921101 2.529483 0.270439 8 1 0 -4.088087 1.301562 0.266502 9 1 0 -4.143476 -1.164052 0.008769 10 1 0 -2.043573 -2.462994 -0.264379 11 16 0 1.700787 -0.048694 -0.161546 12 8 0 3.093085 0.732215 -0.446987 13 8 0 2.434697 -0.748292 1.082896 14 6 0 0.699862 1.223334 -0.021458 15 1 0 0.843064 1.940571 -0.884280 16 1 0 0.881545 1.813058 0.926590 17 6 0 0.661284 -1.283251 -0.306611 18 1 0 0.431247 -2.136564 0.400333 19 1 0 1.209798 -1.747708 -1.192793 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7176194 0.6544280 0.5607063 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8356062417 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= 0.999898 0.013362 -0.001054 -0.004964 Ang= 1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.798667225341E-01 A.U. after 17 cycles NFock= 16 Conv=0.96D-08 -V/T= 1.0023 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 0.017712513 -0.016566123 -0.022563131 2 6 -0.024457678 -0.020433141 -0.001551962 3 6 0.003879257 -0.007613182 0.001295285 4 6 0.001467298 0.002931032 0.000013067 5 6 -0.001561370 0.002389902 0.000575272 6 6 -0.002759429 -0.010499960 -0.001077022 7 1 -0.002042288 -0.000153034 0.000045816 8 1 -0.000671412 -0.002103892 -0.000091892 9 1 0.000646788 -0.001969345 0.000117148 10 1 0.002090855 -0.000119311 -0.000257143 11 16 0.040638684 -0.241803853 0.182473857 12 8 -0.042154205 0.082481343 -0.049116770 13 8 0.018111964 0.049215504 -0.046080509 14 6 0.052337645 0.079828203 -0.014878647 15 1 0.006320875 0.002858547 0.008036933 16 1 0.002589661 -0.002924499 -0.004594223 17 6 -0.053339679 0.080853356 -0.057504658 18 1 0.002654153 -0.030210924 0.010650728 19 1 -0.021463631 0.033839375 -0.005492149 ------------------------------------------------------------------- Cartesian Forces: Max 0.241803853 RMS 0.048930711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090968783 RMS 0.019808887 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. Linear search step of 0.553 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.92366. Iteration 1 RMS(Cart)= 0.08416289 RMS(Int)= 0.00905254 Iteration 2 RMS(Cart)= 0.00935490 RMS(Int)= 0.00281076 Iteration 3 RMS(Cart)= 0.00005363 RMS(Int)= 0.00281043 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00281043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74802 -0.00870 0.00860 0.00000 0.00459 2.75261 R2 2.62154 -0.00719 0.00806 0.00000 0.00781 2.62934 R3 2.94330 -0.02359 0.11588 0.00000 0.11472 3.05802 R4 2.61246 -0.00420 0.00239 0.00000 0.00210 2.61456 R5 2.89516 -0.02071 0.08635 0.00000 0.08492 2.98008 R6 2.66036 -0.00051 0.00344 0.00000 0.00370 2.66406 R7 2.06713 -0.00205 -0.00586 0.00000 -0.00586 2.06127 R8 2.62312 -0.00137 -0.00202 0.00000 -0.00148 2.62164 R9 2.06972 -0.00216 -0.00583 0.00000 -0.00583 2.06389 R10 2.66050 -0.00071 0.00353 0.00000 0.00383 2.66433 R11 2.06959 -0.00202 -0.00590 0.00000 -0.00590 2.06369 R12 2.06667 -0.00209 -0.00611 0.00000 -0.00611 2.06056 R13 3.06450 -0.08368 -0.05625 0.00000 -0.05625 3.00825 R14 3.03341 -0.06525 -0.07539 0.00000 -0.07539 2.95801 R15 3.07017 0.07329 0.25328 0.00000 0.25583 3.32600 R16 3.06214 0.09097 0.24897 0.00000 0.25165 3.31379 R17 2.13748 -0.00343 0.07110 0.00000 0.07110 2.20858 R18 2.13763 -0.00185 0.07120 0.00000 0.07120 2.20882 R19 2.13867 -0.00158 0.07184 0.00000 0.07184 2.21051 R20 2.15620 -0.00499 0.08263 0.00000 0.08263 2.23883 A1 2.08637 0.00102 -0.00901 0.00000 -0.00811 2.07827 A2 1.93793 0.02092 0.04169 0.00000 0.03712 1.97505 A3 2.25866 -0.02202 -0.03286 0.00000 -0.02934 2.22932 A4 2.09929 -0.00032 -0.00107 0.00000 0.00005 2.09934 A5 1.91000 0.02169 0.02441 0.00000 0.01948 1.92948 A6 2.27389 -0.02137 -0.02335 0.00000 -0.01954 2.25434 A7 2.07853 0.00186 0.00659 0.00000 0.00559 2.08412 A8 2.10918 -0.00102 -0.00442 0.00000 -0.00393 2.10525 A9 2.09546 -0.00084 -0.00218 0.00000 -0.00169 2.09378 A10 2.10920 -0.00245 -0.00316 0.00000 -0.00330 2.10591 A11 2.08107 0.00078 0.00137 0.00000 0.00143 2.08250 A12 2.09290 0.00167 0.00179 0.00000 0.00185 2.09475 A13 2.11208 -0.00224 -0.00141 0.00000 -0.00151 2.11057 A14 2.09205 0.00159 0.00123 0.00000 0.00128 2.09333 A15 2.07905 0.00065 0.00018 0.00000 0.00023 2.07928 A16 2.08075 0.00207 0.00794 0.00000 0.00702 2.08776 A17 2.11167 -0.00115 -0.00293 0.00000 -0.00247 2.10920 A18 2.09076 -0.00093 -0.00501 0.00000 -0.00456 2.08621 A19 1.52457 0.03515 -0.03066 0.00000 -0.04167 1.48290 A20 1.73868 0.00448 0.20549 0.00000 0.19261 1.93129 A21 2.16044 0.00637 0.04543 0.00000 0.04460 2.20504 A22 1.60145 0.01053 0.07229 0.00000 0.07239 1.67384 A23 1.78136 -0.01820 -0.07967 0.00000 -0.07528 1.70608 A24 1.91307 -0.01138 0.01571 0.00000 0.01635 1.92941 A25 1.91212 -0.00548 -0.05474 0.00000 -0.05778 1.85433 A26 1.88033 0.01309 0.01369 0.00000 0.01487 1.89519 A27 1.93125 0.01237 0.06140 0.00000 0.06389 1.99513 A28 1.96221 -0.00200 -0.01016 0.00000 -0.01221 1.95000 A29 1.86335 -0.00652 -0.02930 0.00000 -0.02977 1.83359 A30 1.88024 -0.01358 -0.00393 0.00000 -0.00130 1.87895 A31 1.60309 0.02296 0.04601 0.00000 0.04509 1.64818 A32 2.29979 -0.02107 -0.06734 0.00000 -0.07001 2.22978 A33 2.27695 -0.02446 -0.07291 0.00000 -0.07357 2.20338 A34 1.64213 0.03337 0.09418 0.00000 0.09847 1.74060 A35 1.85037 -0.00955 -0.03661 0.00000 -0.03432 1.81605 A36 3.12603 0.04568 0.04163 0.00000 0.03072 3.15674 A37 3.58832 0.01598 0.18474 0.00000 0.18433 3.77265 D1 -0.01991 -0.00382 -0.01221 0.00000 -0.01254 -0.03245 D2 3.12487 -0.00327 -0.01001 0.00000 -0.00904 3.11583 D3 -3.14105 -0.00023 0.00027 0.00000 -0.00037 -3.14142 D4 0.00373 0.00032 0.00248 0.00000 0.00313 0.00686 D5 0.01517 0.00283 0.00916 0.00000 0.00900 0.02417 D6 -3.12960 0.00192 0.00714 0.00000 0.00678 -3.12282 D7 3.13205 -0.00086 -0.00555 0.00000 -0.00421 3.12784 D8 -0.01272 -0.00177 -0.00758 0.00000 -0.00643 -0.01915 D9 0.03597 0.00497 0.02256 0.00000 0.02388 0.05985 D10 2.37096 -0.01600 -0.03776 0.00000 -0.03668 2.33429 D11 -1.93097 -0.01568 -0.07256 0.00000 -0.07019 -2.00117 D12 -3.08259 0.00858 0.03643 0.00000 0.03689 -3.04570 D13 -0.74759 -0.01239 -0.02388 0.00000 -0.02366 -0.77126 D14 1.23365 -0.01207 -0.05868 0.00000 -0.05718 1.17647 D15 0.01172 0.00231 0.00735 0.00000 0.00810 0.01982 D16 -3.13587 0.00113 0.00357 0.00000 0.00415 -3.13172 D17 -3.13382 0.00173 0.00466 0.00000 0.00396 -3.12985 D18 0.00179 0.00055 0.00088 0.00000 0.00001 0.00180 D19 -0.04230 -0.00563 -0.02679 0.00000 -0.02936 -0.07166 D20 2.07992 -0.00105 0.02547 0.00000 0.02231 2.10223 D21 -2.18251 -0.00448 -0.03208 0.00000 -0.03411 -2.21662 D22 3.10290 -0.00507 -0.02431 0.00000 -0.02552 3.07738 D23 -1.05806 -0.00049 0.02794 0.00000 0.02615 -1.03191 D24 0.96270 -0.00392 -0.02961 0.00000 -0.03027 0.93242 D25 0.00072 0.00011 0.00033 0.00000 -0.00009 0.00064 D26 3.13791 -0.00065 -0.00232 0.00000 -0.00256 3.13535 D27 -3.13493 0.00128 0.00409 0.00000 0.00385 -3.13108 D28 0.00226 0.00052 0.00143 0.00000 0.00137 0.00363 D29 -0.00538 -0.00109 -0.00337 0.00000 -0.00350 -0.00889 D30 3.13687 -0.00076 -0.00276 0.00000 -0.00254 3.13434 D31 3.14064 -0.00033 -0.00069 0.00000 -0.00101 3.13963 D32 -0.00028 0.00001 -0.00008 0.00000 -0.00004 -0.00033 D33 -0.00290 -0.00042 -0.00160 0.00000 -0.00121 -0.00411 D34 -3.14135 0.00048 0.00039 0.00000 0.00097 -3.14038 D35 3.13803 -0.00075 -0.00221 0.00000 -0.00217 3.13586 D36 -0.00042 0.00015 -0.00021 0.00000 0.00001 -0.00041 D37 2.96305 -0.04259 -0.11176 0.00000 -0.11749 2.84556 D38 0.85236 -0.03626 -0.09221 0.00000 -0.09794 0.75442 D39 -1.22936 -0.03512 -0.09041 0.00000 -0.09555 -1.32490 D40 -1.69232 0.00470 -0.01472 0.00000 -0.01296 -1.70528 D41 2.48018 0.01103 0.00483 0.00000 0.00658 2.48677 D42 0.39847 0.01216 0.00662 0.00000 0.00898 0.40744 D43 0.06019 0.00694 0.03689 0.00000 0.03639 0.09657 D44 -2.05050 0.01327 0.05644 0.00000 0.05593 -1.99456 D45 2.15097 0.01440 0.05824 0.00000 0.05833 2.20930 D46 2.12729 -0.00046 0.02243 0.00000 0.01705 2.14434 D47 0.23368 -0.00496 0.00394 0.00000 -0.00060 0.23308 D48 -1.77556 -0.01244 -0.00754 0.00000 -0.00790 -1.78347 D49 -0.05665 -0.00665 -0.03436 0.00000 -0.03257 -0.08922 D50 -1.95026 -0.01115 -0.05285 0.00000 -0.05022 -2.00048 D51 2.32368 -0.01863 -0.06434 0.00000 -0.05752 2.26616 Item Value Threshold Converged? Maximum Force 0.090969 0.000450 NO RMS Force 0.019809 0.000300 NO Maximum Displacement 0.428825 0.001800 NO RMS Displacement 0.089762 0.001200 NO Predicted change in Energy=-1.479323D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.897165 -1.188444 -0.018755 2 6 0 -5.441894 -1.142282 0.023586 3 6 0 -4.781494 0.073314 0.002399 4 6 0 -5.530073 1.267283 -0.036200 5 6 0 -6.916860 1.232593 -0.052252 6 6 0 -7.611183 0.005557 -0.041184 7 1 0 -3.691702 0.114027 0.024621 8 1 0 -5.007306 2.226145 -0.046940 9 1 0 -7.485144 2.164857 -0.075324 10 1 0 -8.701493 0.004835 -0.055374 11 16 0 -6.132228 -3.793275 0.192910 12 8 0 -5.590514 -5.242062 -0.183516 13 8 0 -6.651175 -4.478225 1.501246 14 6 0 -4.843221 -2.600084 0.081061 15 1 0 -4.164359 -2.712233 -0.863662 16 1 0 -4.111716 -2.666852 0.990277 17 6 0 -7.487453 -2.694807 0.014636 18 1 0 -8.296278 -2.457027 0.825552 19 1 0 -8.090081 -3.256834 -0.836580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456618 0.000000 3 C 2.463442 1.383565 0.000000 4 C 2.810666 2.411919 1.409760 0.000000 5 C 2.421349 2.796660 2.430372 1.387314 0.000000 6 C 1.391389 2.455106 2.830836 2.433721 1.409902 7 H 3.460246 2.154411 1.090778 2.171016 3.414491 8 H 3.902791 3.397078 2.165204 1.092161 2.152573 9 H 3.404931 3.888679 3.419111 2.151621 1.092060 10 H 2.163529 3.456457 3.921023 3.413509 2.166174 11 S 2.723063 2.744631 4.100157 5.101405 5.092652 12 O 4.262194 4.107697 5.379804 6.511292 6.610415 13 O 3.632295 3.843742 5.143807 6.052394 5.924305 14 C 2.494268 1.576991 2.675267 3.929637 4.359721 15 H 3.240992 2.209989 2.981642 4.287939 4.878146 16 H 3.310975 2.242360 2.988815 4.306137 4.915422 17 C 1.618235 2.568019 3.871028 4.419511 3.969197 18 H 2.068738 3.243334 4.408392 4.718580 4.035670 19 H 2.523910 3.496299 4.768702 5.259457 4.706015 6 7 8 9 10 6 C 0.000000 7 H 3.921534 0.000000 8 H 3.422166 2.489373 0.000000 9 H 2.163245 4.313479 2.478758 0.000000 10 H 1.090402 5.011619 4.310603 2.479031 0.000000 11 S 4.083287 4.609935 6.128328 6.115691 4.592212 12 O 5.625021 5.686518 7.492189 7.646161 6.101192 13 O 4.837872 5.659300 7.074444 6.878344 5.169593 14 C 3.803409 2.948827 4.830714 5.450585 4.657304 15 H 4.465809 3.000033 5.075941 5.952739 5.349895 16 H 4.522383 2.973582 5.081272 5.988400 5.412702 17 C 2.703774 4.722009 5.510961 4.860498 2.960889 18 H 2.699057 5.334223 5.788841 4.778214 2.645940 19 H 3.391930 5.608039 6.339565 5.508193 3.409193 11 12 13 14 15 11 S 0.000000 12 O 1.591896 0.000000 13 O 1.565313 2.132340 0.000000 14 C 1.760044 2.758350 2.968676 0.000000 15 H 2.481433 2.982709 3.859504 1.168731 0.000000 16 H 2.446853 3.193170 3.160856 1.168858 1.855241 17 C 1.753581 3.182161 2.467782 2.646761 3.437246 18 H 2.620860 4.011957 2.692242 3.535299 4.471167 19 H 2.276138 3.258137 3.004609 3.437366 3.963410 16 17 18 19 16 H 0.000000 17 C 3.514008 0.000000 18 H 4.193056 1.169754 0.000000 19 H 4.417337 1.184738 1.856042 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 -0.830510 -0.703593 -0.156690 2 6 0 -0.841997 0.745118 -0.005557 3 6 0 -2.040910 1.423844 0.121679 4 6 0 -3.249769 0.698554 0.127937 5 6 0 -3.246112 -0.683634 0.008835 6 6 0 -2.037347 -1.395614 -0.131858 7 1 0 -2.056406 2.509518 0.225936 8 1 0 -4.194946 1.235330 0.234370 9 1 0 -4.189081 -1.234300 0.021917 10 1 0 -2.061058 -2.481783 -0.224861 11 16 0 1.798641 0.003596 -0.106437 12 8 0 3.223229 0.549339 -0.561242 13 8 0 2.576537 -0.620956 1.099803 14 6 0 0.628095 1.315489 -0.025714 15 1 0 0.677471 2.060437 -0.924906 16 1 0 0.784221 1.976771 0.925370 17 6 0 0.660630 -1.317766 -0.290774 18 1 0 0.472406 -2.180504 0.476415 19 1 0 1.138540 -1.864462 -1.226898 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7057885 0.6075658 0.5274545 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 333.5540199132 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= 0.999839 0.017179 -0.001257 -0.004975 Ang= 2.05 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) = 0.445765617663E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011571175 -0.045758332 -0.014836516 2 6 -0.026056174 -0.053132017 0.001050819 3 6 0.002147305 -0.009687153 0.001721259 4 6 0.001601416 -0.000332584 0.000136986 5 6 -0.001633973 -0.000837421 0.000345837 6 6 0.000973242 -0.015276588 -0.001211296 7 1 -0.000728082 0.000120354 0.000000142 8 1 0.000073156 -0.001120701 -0.000160500 9 1 -0.000104812 -0.000892959 0.000113744 10 1 0.000707201 -0.000438163 -0.000271515 11 16 0.004023693 -0.135518240 0.119258712 12 8 -0.008256241 0.089676700 -0.056100398 13 8 0.009394334 0.069990789 -0.018454269 14 6 0.019306954 0.041734765 -0.007102767 15 1 -0.015490604 -0.001337001 0.025044852 16 1 -0.017096831 -0.000031586 -0.022186932 17 6 -0.011666077 0.052021009 -0.035995050 18 1 0.022540397 -0.028179889 -0.009582782 19 1 0.008693922 0.038999019 0.018229675 ------------------------------------------------------------------- Cartesian Forces: Max 0.135518240 RMS 0.034224716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071158707 RMS 0.018691986 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 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01630 0.01669 0.01954 0.02085 0.02127 Eigenvalues --- 0.02134 0.02188 0.02224 0.02239 0.04199 Eigenvalues --- 0.05493 0.06297 0.06813 0.07944 0.08131 Eigenvalues --- 0.09352 0.10247 0.10419 0.10737 0.12333 Eigenvalues --- 0.13743 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16531 0.22000 0.22576 0.23736 0.24583 Eigenvalues --- 0.24828 0.32679 0.33654 0.33672 0.33804 Eigenvalues --- 0.33822 0.35082 0.37206 0.37230 0.37230 Eigenvalues --- 0.37239 0.37984 0.39757 0.40333 0.41988 Eigenvalues --- 0.43727 0.46228 0.47663 0.48748 0.49054 Eigenvalues --- 1.11591 RFO step: Lambda=-1.07453954D-01 EMin= 1.62996111D-02 Quartic linear search produced a step of -0.09441. Iteration 1 RMS(Cart)= 0.07473445 RMS(Int)= 0.00548661 Iteration 2 RMS(Cart)= 0.00559476 RMS(Int)= 0.00068968 Iteration 3 RMS(Cart)= 0.00004491 RMS(Int)= 0.00068868 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00068868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75261 -0.02468 -0.00043 -0.05243 -0.05237 2.70023 R2 2.62934 -0.01494 -0.00074 -0.02278 -0.02343 2.60591 R3 3.05802 -0.06754 -0.01083 -0.11882 -0.12945 2.92857 R4 2.61456 -0.00812 -0.00020 -0.01269 -0.01284 2.60172 R5 2.98008 -0.05596 -0.00802 -0.09916 -0.10710 2.87298 R6 2.66406 -0.00212 -0.00035 -0.00177 -0.00221 2.66185 R7 2.06127 -0.00072 0.00055 -0.00252 -0.00196 2.05931 R8 2.62164 -0.00011 0.00014 0.00113 0.00114 2.62278 R9 2.06389 -0.00095 0.00055 -0.00297 -0.00242 2.06146 R10 2.66433 -0.00249 -0.00036 -0.00279 -0.00320 2.66113 R11 2.06369 -0.00071 0.00056 -0.00249 -0.00194 2.06176 R12 2.06056 -0.00070 0.00058 -0.00251 -0.00194 2.05862 R13 3.00825 -0.07116 0.00531 -0.14880 -0.14349 2.86476 R14 2.95801 -0.04917 0.00712 -0.10761 -0.10049 2.85752 R15 3.32600 -0.02044 -0.02415 0.01545 -0.00902 3.31698 R16 3.31379 -0.00452 -0.02376 0.02804 0.00408 3.31787 R17 2.20858 -0.02911 -0.00671 -0.04573 -0.05244 2.15614 R18 2.20882 -0.02796 -0.00672 -0.04311 -0.04983 2.15900 R19 2.21051 -0.02796 -0.00678 -0.04295 -0.04974 2.16078 R20 2.23883 -0.03602 -0.00780 -0.05713 -0.06493 2.17390 A1 2.07827 0.00644 0.00077 0.01395 0.01453 2.09279 A2 1.97505 0.00928 -0.00350 0.02458 0.02180 1.99685 A3 2.22932 -0.01582 0.00277 -0.03913 -0.03705 2.19227 A4 2.09934 0.00210 0.00000 0.00436 0.00424 2.10358 A5 1.92948 0.01487 -0.00184 0.03671 0.03555 1.96503 A6 2.25434 -0.01697 0.00185 -0.04113 -0.03991 2.21443 A7 2.08412 -0.00129 -0.00053 -0.00306 -0.00347 2.08065 A8 2.10525 0.00080 0.00037 0.00185 0.00216 2.10741 A9 2.09378 0.00048 0.00016 0.00117 0.00127 2.09505 A10 2.10591 -0.00299 0.00031 -0.00533 -0.00509 2.10082 A11 2.08250 0.00088 -0.00014 0.00049 0.00039 2.08289 A12 2.09475 0.00211 -0.00017 0.00483 0.00468 2.09944 A13 2.11057 -0.00314 0.00014 -0.00623 -0.00612 2.10446 A14 2.09333 0.00214 -0.00012 0.00517 0.00507 2.09840 A15 2.07928 0.00100 -0.00002 0.00105 0.00105 2.08032 A16 2.08776 -0.00120 -0.00066 -0.00413 -0.00460 2.08316 A17 2.10920 0.00015 0.00023 0.00069 0.00083 2.11004 A18 2.08621 0.00104 0.00043 0.00342 0.00375 2.08996 A19 1.48290 0.06264 0.00393 0.23227 0.23760 1.72050 A20 1.93129 -0.03687 -0.01818 -0.06921 -0.08782 1.84347 A21 2.20504 -0.00586 -0.00421 -0.01744 -0.02106 2.18398 A22 1.67384 -0.00896 -0.00683 0.00222 -0.00414 1.66970 A23 1.70608 0.00710 0.00711 0.00225 0.00754 1.71362 A24 1.92941 -0.01758 -0.00154 -0.03973 -0.04106 1.88836 A25 1.85433 0.00271 0.00545 -0.00742 -0.00185 1.85249 A26 1.89519 0.01331 -0.00140 0.04768 0.04594 1.94113 A27 1.99513 0.00478 -0.00603 0.01763 0.01098 2.00611 A28 1.95000 0.00123 0.00115 -0.00384 -0.00202 1.94798 A29 1.83359 -0.00291 0.00281 -0.01039 -0.00768 1.82591 A30 1.87895 -0.01404 0.00012 -0.02738 -0.02742 1.85153 A31 1.64818 0.01776 -0.00426 0.06922 0.06421 1.71239 A32 2.22978 -0.01260 0.00661 -0.07186 -0.06494 2.16484 A33 2.20338 -0.01762 0.00695 -0.10443 -0.09637 2.10701 A34 1.74060 0.02373 -0.00930 0.11030 0.10199 1.84259 A35 1.81605 -0.00370 0.00324 -0.01360 -0.00749 1.80855 A36 3.15674 0.05368 -0.00290 0.23449 0.23346 3.39021 A37 3.77265 0.00022 -0.01740 0.08496 0.07086 3.84350 D1 -0.03245 -0.00306 0.00118 -0.01787 -0.01686 -0.04931 D2 3.11583 -0.00245 0.00085 -0.00782 -0.00711 3.10873 D3 -3.14142 0.00017 0.00004 0.00111 0.00155 -3.13987 D4 0.00686 0.00077 -0.00030 0.01116 0.01131 0.01817 D5 0.02417 0.00229 -0.00085 0.01233 0.01162 0.03579 D6 -3.12282 0.00156 -0.00064 0.00926 0.00870 -3.11413 D7 3.12784 -0.00084 0.00040 -0.00819 -0.00762 3.12021 D8 -0.01915 -0.00157 0.00061 -0.01125 -0.01055 -0.02970 D9 0.05985 0.00131 -0.00225 0.01116 0.00872 0.06857 D10 2.33429 -0.01494 0.00346 -0.08184 -0.07842 2.25586 D11 -2.00117 -0.00942 0.00663 -0.06809 -0.06192 -2.06309 D12 -3.04570 0.00430 -0.00348 0.03076 0.02709 -3.01861 D13 -0.77126 -0.01195 0.00223 -0.06224 -0.06006 -0.83132 D14 1.17647 -0.00643 0.00540 -0.04849 -0.04355 1.13292 D15 0.01982 0.00173 -0.00076 0.01173 0.01094 0.03076 D16 -3.13172 0.00093 -0.00039 0.00783 0.00733 -3.12438 D17 -3.12985 0.00116 -0.00037 -0.00002 0.00003 -3.12982 D18 0.00180 0.00036 0.00000 -0.00393 -0.00357 -0.00177 D19 -0.07166 -0.00253 0.00277 -0.02855 -0.02558 -0.09724 D20 2.10223 -0.00562 -0.00211 -0.03603 -0.03764 2.06460 D21 -2.21662 -0.00159 0.00322 -0.02987 -0.02601 -2.24263 D22 3.07738 -0.00196 0.00241 -0.01762 -0.01532 3.06206 D23 -1.03191 -0.00506 -0.00247 -0.02510 -0.02738 -1.05929 D24 0.93242 -0.00103 0.00286 -0.01894 -0.01575 0.91667 D25 0.00064 0.00014 0.00001 -0.00066 -0.00057 0.00007 D26 3.13535 -0.00039 0.00024 -0.00263 -0.00235 3.13300 D27 -3.13108 0.00093 -0.00036 0.00321 0.00301 -3.12807 D28 0.00363 0.00041 -0.00013 0.00125 0.00122 0.00485 D29 -0.00889 -0.00079 0.00033 -0.00464 -0.00430 -0.01319 D30 3.13434 -0.00057 0.00024 -0.00299 -0.00274 3.13160 D31 3.13963 -0.00026 0.00010 -0.00264 -0.00248 3.13715 D32 -0.00033 -0.00004 0.00000 -0.00099 -0.00092 -0.00124 D33 -0.00411 -0.00036 0.00011 -0.00125 -0.00112 -0.00523 D34 -3.14038 0.00036 -0.00009 0.00179 0.00178 -3.13860 D35 3.13586 -0.00058 0.00021 -0.00288 -0.00266 3.13320 D36 -0.00041 0.00014 0.00000 0.00016 0.00024 -0.00017 D37 2.84556 -0.04082 0.01109 -0.21547 -0.20285 2.64271 D38 0.75442 -0.03470 0.00925 -0.18880 -0.17812 0.57630 D39 -1.32490 -0.03521 0.00902 -0.18488 -0.17435 -1.49925 D40 -1.70528 0.01037 0.00122 0.03096 0.03205 -1.67323 D41 2.48677 0.01649 -0.00062 0.05763 0.05678 2.54354 D42 0.40744 0.01598 -0.00085 0.06155 0.06055 0.46799 D43 0.09657 0.00266 -0.00344 0.03012 0.02606 0.12264 D44 -1.99456 0.00878 -0.00528 0.05679 0.05079 -1.94377 D45 2.20930 0.00827 -0.00551 0.06071 0.05456 2.26386 D46 2.14434 -0.00928 -0.00161 -0.04115 -0.04192 2.10242 D47 0.23308 -0.01070 0.00006 -0.04965 -0.05072 0.18236 D48 -1.78347 -0.01740 0.00075 -0.07348 -0.07179 -1.85525 D49 -0.08922 -0.00262 0.00307 -0.02417 -0.02080 -0.11002 D50 -2.00048 -0.00404 0.00474 -0.03267 -0.02961 -2.03009 D51 2.26616 -0.01074 0.00543 -0.05650 -0.05067 2.21549 Item Value Threshold Converged? Maximum Force 0.071159 0.000450 NO RMS Force 0.018692 0.000300 NO Maximum Displacement 0.411990 0.001800 NO RMS Displacement 0.077762 0.001200 NO Predicted change in Energy=-7.623107D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.884281 -1.232347 -0.023255 2 6 0 -5.457433 -1.191576 0.041583 3 6 0 -4.790227 0.012385 0.013157 4 6 0 -5.532221 1.208388 -0.043010 5 6 0 -6.919435 1.172919 -0.069278 6 6 0 -7.604936 -0.057111 -0.056234 7 1 0 -3.701539 0.046913 0.046306 8 1 0 -5.005899 2.163790 -0.057448 9 1 0 -7.492092 2.100960 -0.103372 10 1 0 -8.693986 -0.069227 -0.080026 11 16 0 -6.132963 -3.752054 0.257133 12 8 0 -5.601675 -5.024046 -0.373676 13 8 0 -6.638489 -4.338541 1.555989 14 6 0 -4.836429 -2.577269 0.116246 15 1 0 -4.188621 -2.685211 -0.816778 16 1 0 -4.101834 -2.654767 0.987825 17 6 0 -7.486947 -2.659389 0.021694 18 1 0 -8.249726 -2.486217 0.855734 19 1 0 -8.112605 -3.121112 -0.826088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428903 0.000000 3 C 2.436339 1.376770 0.000000 4 C 2.790277 2.402619 1.408592 0.000000 5 C 2.405963 2.782189 2.426347 1.387916 0.000000 6 C 1.378989 2.430710 2.816422 2.428541 1.408210 7 H 3.430917 2.148730 1.089739 2.169884 3.411173 8 H 3.881139 3.387060 2.163341 1.090879 2.154898 9 H 3.389217 3.873196 3.416987 2.154396 1.091036 10 H 2.152000 3.427788 3.905724 3.410341 2.166119 11 S 2.644242 2.656849 4.004181 5.005693 4.998043 12 O 4.018066 3.857599 5.116027 6.241586 6.342832 13 O 3.493260 3.686693 4.972621 5.877844 5.752965 14 C 2.453971 1.520317 2.592117 3.852361 4.293861 15 H 3.163396 2.139535 2.885783 4.190953 4.785526 16 H 3.284444 2.207702 2.921911 4.246480 4.869037 17 C 1.549734 2.504755 3.796150 4.334148 3.875168 18 H 2.051646 3.183683 4.349837 4.673615 4.001824 19 H 2.391809 3.394981 4.643418 5.100604 4.520521 6 7 8 9 10 6 C 0.000000 7 H 3.906129 0.000000 8 H 3.418683 2.488632 0.000000 9 H 2.161534 4.313908 2.487410 0.000000 10 H 1.089377 4.995395 4.311480 2.480888 0.000000 11 S 3.989675 4.515354 6.030460 6.019549 4.498414 12 O 5.365097 5.431531 7.219414 7.376480 5.847978 13 O 4.675887 5.489720 6.895567 6.704423 5.012849 14 C 3.747742 2.859929 4.747266 5.383921 4.605381 15 H 4.376819 2.906314 4.975674 5.859121 5.261605 16 H 4.484373 2.888904 5.012826 5.941506 5.377097 17 C 2.606117 4.653385 5.424474 4.761995 2.859410 18 H 2.673573 5.268579 5.742724 4.747219 2.629611 19 H 3.199766 5.500450 6.178399 5.308238 3.195092 11 12 13 14 15 11 S 0.000000 12 O 1.515966 0.000000 13 O 1.512134 2.295323 0.000000 14 C 1.755269 2.610047 2.902130 0.000000 15 H 2.464124 2.768251 3.790169 1.140983 0.000000 16 H 2.421453 3.117161 3.097180 1.142491 1.806945 17 C 1.755739 3.049946 2.427652 2.653475 3.403331 18 H 2.537982 3.868359 2.552948 3.493670 4.396529 19 H 2.343168 3.182861 3.054413 3.452113 3.948132 16 17 18 19 16 H 0.000000 17 C 3.520287 0.000000 18 H 4.153416 1.143434 0.000000 19 H 4.426515 1.150378 1.802891 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 -0.768363 -0.689574 -0.168804 2 6 0 -0.771385 0.728367 0.007819 3 6 0 -1.958188 1.415099 0.131890 4 6 0 -3.171191 0.699123 0.120304 5 6 0 -3.169364 -0.682227 -0.014531 6 6 0 -1.958275 -1.386419 -0.157475 7 1 0 -1.965251 2.498316 0.250725 8 1 0 -4.112376 1.240317 0.226588 9 1 0 -4.109742 -1.235443 -0.013858 10 1 0 -1.972775 -2.470364 -0.265154 11 16 0 1.782232 -0.003117 -0.045280 12 8 0 3.009325 0.555077 -0.738686 13 8 0 2.462640 -0.617626 1.157207 14 6 0 0.629406 1.319235 0.012574 15 1 0 0.674360 2.035890 -0.874120 16 1 0 0.795351 1.982399 0.927977 17 6 0 0.643523 -1.316856 -0.290337 18 1 0 0.522790 -2.139359 0.494746 19 1 0 1.019241 -1.881980 -1.219229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6458617 0.6477789 0.5617287 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8674585660 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 0.000385 -0.000768 0.000042 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.403396503652E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 0.9988 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 -0.001250105 -0.034988483 -0.011365220 2 6 -0.009869087 -0.031041856 0.001503072 3 6 0.006265455 0.004748331 0.001732728 4 6 0.002401472 0.001128685 0.000203934 5 6 -0.002297178 0.001530282 -0.000106938 6 6 -0.005937436 0.002624350 -0.002261236 7 1 -0.000027543 0.000444950 -0.000018305 8 1 -0.000099279 -0.000521467 -0.000183857 9 1 0.000143127 -0.000387883 0.000150916 10 1 -0.000240020 0.000167129 -0.000269240 11 16 0.001151202 -0.089685103 0.068386304 12 8 -0.019179311 0.056281747 -0.021034903 13 8 0.020521012 0.034200780 -0.015114922 14 6 0.013305733 0.024267629 0.001075206 15 1 -0.006908904 -0.005880399 0.013245760 16 1 -0.009051124 0.000975519 -0.012742188 17 6 -0.006857072 0.032435681 -0.031038444 18 1 0.010473533 -0.021640066 -0.003682568 19 1 0.007455525 0.025340172 0.011519898 ------------------------------------------------------------------- Cartesian Forces: Max 0.089685103 RMS 0.021282981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045192761 RMS 0.010237418 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.49D-02 DEPred=-7.62D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.23D-01 DXNew= 8.4853D-01 1.8704D+00 Trust test= 1.11D+00 RLast= 6.23D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01627 0.01675 0.01954 0.02085 0.02127 Eigenvalues --- 0.02134 0.02188 0.02224 0.02240 0.04188 Eigenvalues --- 0.05553 0.06007 0.06923 0.08074 0.08129 Eigenvalues --- 0.08835 0.10146 0.10297 0.10798 0.12000 Eigenvalues --- 0.13812 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.17565 0.22000 0.22580 0.23957 0.24608 Eigenvalues --- 0.25003 0.29777 0.32645 0.33654 0.33672 Eigenvalues --- 0.33804 0.33820 0.35248 0.37229 0.37230 Eigenvalues --- 0.37259 0.37346 0.39082 0.39854 0.41948 Eigenvalues --- 0.43732 0.46235 0.47663 0.48726 0.50610 Eigenvalues --- 1.11528 RFO step: Lambda=-2.88009364D-02 EMin= 1.62682526D-02 Quartic linear search produced a step of 1.14338. Iteration 1 RMS(Cart)= 0.09386170 RMS(Int)= 0.02377911 Iteration 2 RMS(Cart)= 0.02617932 RMS(Int)= 0.00225426 Iteration 3 RMS(Cart)= 0.00133171 RMS(Int)= 0.00175831 Iteration 4 RMS(Cart)= 0.00000289 RMS(Int)= 0.00175831 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00175831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70023 -0.00341 -0.05988 0.04542 -0.01299 2.68724 R2 2.60591 0.00616 -0.02679 0.05278 0.02606 2.63197 R3 2.92857 -0.03413 -0.14801 -0.00699 -0.15450 2.77407 R4 2.60172 0.00789 -0.01468 0.04690 0.03228 2.63400 R5 2.87298 -0.02107 -0.12245 0.03469 -0.08707 2.78591 R6 2.66185 0.00091 -0.00252 0.00730 0.00469 2.66655 R7 2.05931 -0.00001 -0.00224 0.00171 -0.00054 2.05877 R8 2.62278 0.00287 0.00130 0.01031 0.01147 2.63425 R9 2.06146 -0.00050 -0.00277 -0.00047 -0.00325 2.05822 R10 2.66113 0.00124 -0.00366 0.00949 0.00576 2.66690 R11 2.06176 -0.00041 -0.00221 -0.00057 -0.00278 2.05898 R12 2.05862 0.00024 -0.00222 0.00310 0.00088 2.05951 R13 2.86476 -0.04519 -0.16406 -0.05242 -0.21648 2.64828 R14 2.85752 -0.03311 -0.11490 -0.04806 -0.16296 2.69456 R15 3.31698 -0.00428 -0.01032 0.03992 0.02852 3.34549 R16 3.31787 0.00505 0.00466 0.04116 0.04486 3.36273 R17 2.15614 -0.01420 -0.05996 -0.00073 -0.06069 2.09545 R18 2.15900 -0.01561 -0.05697 -0.01117 -0.06814 2.09086 R19 2.16078 -0.01295 -0.05687 0.00248 -0.05438 2.10639 R20 2.17390 -0.02272 -0.07424 -0.02799 -0.10223 2.07167 A1 2.09279 0.00105 0.01661 -0.00829 0.00812 2.10092 A2 1.99685 0.00351 0.02492 -0.00951 0.01622 2.01307 A3 2.19227 -0.00465 -0.04236 0.01790 -0.02540 2.16687 A4 2.10358 -0.00079 0.00485 -0.01088 -0.00646 2.09713 A5 1.96503 0.00657 0.04065 -0.00039 0.04110 2.00614 A6 2.21443 -0.00580 -0.04563 0.01088 -0.03586 2.17858 A7 2.08065 -0.00010 -0.00397 0.00376 -0.00001 2.08064 A8 2.10741 0.00051 0.00247 0.00247 0.00484 2.11225 A9 2.09505 -0.00042 0.00145 -0.00613 -0.00479 2.09026 A10 2.10082 0.00028 -0.00582 0.00853 0.00271 2.10353 A11 2.08289 -0.00030 0.00045 -0.00286 -0.00242 2.08048 A12 2.09944 0.00002 0.00536 -0.00561 -0.00026 2.09918 A13 2.10446 -0.00011 -0.00699 0.00602 -0.00095 2.10350 A14 2.09840 0.00014 0.00579 -0.00504 0.00074 2.09914 A15 2.08032 -0.00003 0.00120 -0.00098 0.00021 2.08053 A16 2.08316 -0.00041 -0.00526 0.00116 -0.00387 2.07929 A17 2.11004 0.00038 0.00095 0.00363 0.00446 2.11450 A18 2.08996 0.00002 0.00429 -0.00477 -0.00060 2.08936 A19 1.72050 0.02624 0.27167 -0.01551 0.25732 1.97782 A20 1.84347 -0.00894 -0.10041 0.08906 -0.00886 1.83461 A21 2.18398 -0.00660 -0.02408 -0.05811 -0.08211 2.10187 A22 1.66970 0.00457 -0.00473 0.11870 0.11664 1.78634 A23 1.71362 0.00027 0.00862 -0.01434 -0.00814 1.70548 A24 1.88836 -0.00743 -0.04694 -0.00032 -0.04831 1.84005 A25 1.85249 0.00136 -0.00211 0.01908 0.01512 1.86761 A26 1.94113 0.00834 0.05252 0.02387 0.07641 2.01754 A27 2.00611 -0.00015 0.01255 -0.04958 -0.03773 1.96838 A28 1.94798 0.00033 -0.00231 0.01029 0.00960 1.95758 A29 1.82591 -0.00162 -0.00878 -0.00143 -0.01149 1.81442 A30 1.85153 -0.00332 -0.03135 0.02074 -0.01181 1.83972 A31 1.71239 0.01138 0.07342 0.06476 0.13984 1.85223 A32 2.16484 -0.00977 -0.07425 -0.04907 -0.12225 2.04259 A33 2.10701 -0.01415 -0.11019 -0.08010 -0.18651 1.92050 A34 1.84259 0.01350 0.11661 0.03039 0.15259 1.99517 A35 1.80855 -0.00121 -0.00857 -0.00360 -0.00071 1.80784 A36 3.39021 0.03081 0.26694 0.10318 0.37396 3.76417 A37 3.84350 0.00919 0.08101 0.12987 0.21208 4.05558 D1 -0.04931 -0.00207 -0.01928 0.00764 -0.01163 -0.06094 D2 3.10873 -0.00102 -0.00813 0.03183 0.02501 3.13373 D3 -3.13987 -0.00013 0.00177 0.00513 0.00760 -3.13227 D4 0.01817 0.00093 0.01293 0.02932 0.04423 0.06240 D5 0.03579 0.00152 0.01329 -0.00724 0.00607 0.04186 D6 -3.11413 0.00097 0.00994 -0.00485 0.00500 -3.10912 D7 3.12021 -0.00037 -0.00872 -0.00541 -0.01351 3.10671 D8 -0.02970 -0.00092 -0.01206 -0.00302 -0.01457 -0.04427 D9 0.06857 0.00105 0.00997 -0.00704 0.00384 0.07241 D10 2.25586 -0.01071 -0.08967 -0.05847 -0.14631 2.10955 D11 -2.06309 -0.00751 -0.07080 -0.03322 -0.10417 -2.16726 D12 -3.01861 0.00291 0.03098 -0.00876 0.02268 -2.99593 D13 -0.83132 -0.00885 -0.06867 -0.06019 -0.12747 -0.95879 D14 1.13292 -0.00565 -0.04980 -0.03494 -0.08534 1.04758 D15 0.03076 0.00133 0.01251 -0.00131 0.01104 0.04180 D16 -3.12438 0.00086 0.00839 0.00670 0.01482 -3.10956 D17 -3.12982 0.00024 0.00004 -0.02939 -0.02861 3.12476 D18 -0.00177 -0.00023 -0.00408 -0.02138 -0.02483 -0.02660 D19 -0.09724 -0.00236 -0.02924 -0.03748 -0.06694 -0.16417 D20 2.06460 -0.00597 -0.04303 -0.08573 -0.12925 1.93535 D21 -2.24263 -0.00311 -0.02974 -0.06548 -0.09410 -2.33673 D22 3.06206 -0.00130 -0.01751 -0.01118 -0.02874 3.03333 D23 -1.05929 -0.00490 -0.03130 -0.05942 -0.09105 -1.15033 D24 0.91667 -0.00205 -0.01801 -0.03918 -0.05590 0.86077 D25 0.00007 -0.00004 -0.00065 -0.00455 -0.00511 -0.00504 D26 3.13300 -0.00025 -0.00269 0.00337 0.00073 3.13372 D27 -3.12807 0.00042 0.00344 -0.01257 -0.00892 -3.13699 D28 0.00485 0.00021 0.00140 -0.00465 -0.00308 0.00177 D29 -0.01319 -0.00051 -0.00492 0.00443 -0.00046 -0.01365 D30 3.13160 -0.00033 -0.00313 0.00269 -0.00034 3.13126 D31 3.13715 -0.00029 -0.00284 -0.00359 -0.00635 3.13079 D32 -0.00124 -0.00011 -0.00105 -0.00532 -0.00623 -0.00748 D33 -0.00523 -0.00020 -0.00128 0.00140 0.00025 -0.00498 D34 -3.13860 0.00035 0.00204 -0.00100 0.00127 -3.13733 D35 3.13320 -0.00037 -0.00304 0.00311 0.00013 3.13332 D36 -0.00017 0.00017 0.00027 0.00071 0.00115 0.00098 D37 2.64271 -0.02567 -0.23193 -0.11553 -0.34558 2.29713 D38 0.57630 -0.02205 -0.20366 -0.10851 -0.31111 0.26519 D39 -1.49925 -0.02007 -0.19935 -0.07917 -0.27709 -1.77634 D40 -1.67323 -0.00177 0.03664 -0.09301 -0.05504 -1.72827 D41 2.54354 0.00185 0.06492 -0.08599 -0.02056 2.52299 D42 0.46799 0.00383 0.06923 -0.05666 0.01346 0.48145 D43 0.12264 0.00217 0.02980 0.02792 0.05609 0.17873 D44 -1.94377 0.00579 0.05807 0.03494 0.09057 -1.85320 D45 2.26386 0.00777 0.06238 0.06427 0.12459 2.38845 D46 2.10242 -0.00777 -0.04793 -0.04723 -0.09348 2.00894 D47 0.18236 -0.01244 -0.05800 -0.10322 -0.16355 0.01881 D48 -1.85525 -0.01307 -0.08208 -0.07399 -0.15130 -2.00655 D49 -0.11002 -0.00216 -0.02378 -0.01380 -0.03763 -0.14765 D50 -2.03009 -0.00682 -0.03385 -0.06978 -0.10769 -2.13778 D51 2.21549 -0.00746 -0.05794 -0.04056 -0.09544 2.12005 Item Value Threshold Converged? Maximum Force 0.045193 0.000450 NO RMS Force 0.010237 0.000300 NO Maximum Displacement 0.539812 0.001800 NO RMS Displacement 0.111803 0.001200 NO Predicted change in Energy=-5.393888D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.878878 -1.289027 -0.031039 2 6 0 -5.462500 -1.247602 0.088604 3 6 0 -4.792741 -0.025565 0.059152 4 6 0 -5.540229 1.167223 -0.039104 5 6 0 -6.931713 1.126761 -0.112125 6 6 0 -7.614163 -0.108502 -0.105508 7 1 0 -3.705961 0.020694 0.119831 8 1 0 -5.017117 2.122412 -0.054644 9 1 0 -7.505356 2.050730 -0.178198 10 1 0 -8.702139 -0.124882 -0.167181 11 16 0 -6.121560 -3.735432 0.357751 12 8 0 -5.856947 -4.738390 -0.584587 13 8 0 -6.453981 -4.245754 1.647034 14 6 0 -4.806494 -2.565439 0.168308 15 1 0 -4.241235 -2.703955 -0.775557 16 1 0 -4.038006 -2.669918 0.957424 17 6 0 -7.475262 -2.629200 0.025660 18 1 0 -8.180061 -2.618123 0.889136 19 1 0 -8.106997 -2.929545 -0.818455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422026 0.000000 3 C 2.440582 1.393850 0.000000 4 C 2.797358 2.419449 1.411077 0.000000 5 C 2.417725 2.799371 2.435650 1.393986 0.000000 6 C 1.392777 2.442311 2.827440 2.435793 1.411260 7 H 3.435918 2.166790 1.089455 2.168947 3.417991 8 H 3.886467 3.402334 2.162660 1.089162 2.158773 9 H 3.401192 3.888886 3.424269 2.159086 1.089565 10 H 2.167498 3.438196 3.917204 3.418130 2.168882 11 S 2.590287 2.587682 3.951966 4.952925 4.951570 12 O 3.639900 3.576923 4.874183 5.939203 5.981500 13 O 3.426180 3.521457 4.805319 5.742677 5.673340 14 C 2.442078 1.474243 2.542256 3.809745 4.269372 15 H 3.084395 2.087876 2.859138 4.149190 4.727917 16 H 3.309755 2.192490 2.892943 4.239504 4.892059 17 C 1.467976 2.442128 3.738443 4.261617 3.797587 18 H 2.075162 3.147113 4.345592 4.707355 4.072475 19 H 2.195359 3.262676 4.493060 4.896856 4.281800 6 7 8 9 10 6 C 0.000000 7 H 3.916825 0.000000 8 H 3.424064 2.483303 0.000000 9 H 2.163193 4.318017 2.492335 0.000000 10 H 1.089845 5.006532 4.317682 2.483082 0.000000 11 S 3.949316 4.472159 5.975299 5.973424 4.468894 12 O 4.975258 5.269899 6.932299 6.998182 5.436341 13 O 4.640505 5.299674 6.746394 6.639471 5.032612 14 C 3.740926 2.810980 4.697874 5.358445 4.609222 15 H 4.308363 2.917525 4.941207 5.798134 5.188585 16 H 4.525437 2.837465 4.994934 5.966295 5.431030 17 C 2.527927 4.608518 5.350396 4.684464 2.795358 18 H 2.758216 5.250977 5.776470 4.836592 2.757648 19 H 2.951180 5.380837 5.971016 5.057177 2.940152 11 12 13 14 15 11 S 0.000000 12 O 1.401409 0.000000 13 O 1.425898 2.362049 0.000000 14 C 1.770359 2.528245 2.779263 0.000000 15 H 2.425686 2.604980 3.625236 1.108867 0.000000 16 H 2.415808 3.156727 2.965764 1.106433 1.745189 17 C 1.779478 2.727641 2.507014 2.673338 3.332637 18 H 2.401703 3.473363 2.490572 3.450120 4.277023 19 H 2.444355 2.896435 3.247077 3.464043 3.872576 16 17 18 19 16 H 0.000000 17 C 3.561541 0.000000 18 H 4.142942 1.114656 0.000000 19 H 4.447229 1.096278 1.737294 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 -0.693001 -0.694896 -0.140817 2 6 0 -0.696908 0.720348 -0.002147 3 6 0 -1.903777 1.411533 0.090311 4 6 0 -3.114130 0.686169 0.095841 5 6 0 -3.106368 -0.704763 0.003951 6 6 0 -1.888700 -1.408575 -0.112618 7 1 0 -1.924089 2.498090 0.167082 8 1 0 -4.056772 1.225933 0.175551 9 1 0 -4.042906 -1.261397 0.018288 10 1 0 -1.898246 -2.495796 -0.187596 11 16 0 1.792586 0.014837 0.025685 12 8 0 2.707893 0.274000 -1.003389 13 8 0 2.414832 -0.342801 1.257793 14 6 0 0.634505 1.352317 -0.038862 15 1 0 0.694703 1.927076 -0.985230 16 1 0 0.826382 2.108752 0.745475 17 6 0 0.635368 -1.315120 -0.216392 18 1 0 0.691946 -2.030573 0.636476 19 1 0 0.843867 -1.941157 -1.091852 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5937318 0.6818394 0.5985071 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0335817121 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= 0.999025 0.043864 -0.004747 -0.001836 Ang= 5.06 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) = -0.890135367418E-01 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 0.9974 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 0.002995213 0.015930762 -0.002625471 2 6 -0.001847741 0.015333233 -0.001562863 3 6 -0.004848059 0.003935328 0.001350707 4 6 0.001889811 -0.005287654 0.000403288 5 6 -0.001734607 -0.005284972 -0.000217858 6 6 0.004803249 0.006811126 -0.002171827 7 1 -0.001176235 -0.000638795 0.000157100 8 1 -0.000283840 -0.000136270 -0.000008789 9 1 0.000382858 -0.000234351 0.000115339 10 1 0.001387947 -0.000703084 -0.000073216 11 16 -0.013529219 0.016354216 0.008040871 12 8 0.004634503 -0.029353907 -0.042969830 13 8 0.006926435 0.000239967 0.032273451 14 6 0.006944581 -0.003054643 0.009263116 15 1 0.003259179 -0.006592692 -0.001926611 16 1 0.000274350 0.003816175 0.000422159 17 6 -0.005331430 -0.007123601 0.002973106 18 1 -0.004860058 -0.006138205 0.001349770 19 1 0.000113064 0.002127368 -0.004792443 ------------------------------------------------------------------- Cartesian Forces: Max 0.042969830 RMS 0.009752879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050776904 RMS 0.006717727 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= -4.87D-02 DEPred=-5.39D-02 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 1.4270D+00 3.0264D+00 Trust test= 9.02D-01 RLast= 1.01D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01624 0.01684 0.01967 0.02085 0.02128 Eigenvalues --- 0.02134 0.02189 0.02224 0.02240 0.04174 Eigenvalues --- 0.05151 0.05778 0.06960 0.07899 0.08100 Eigenvalues --- 0.08563 0.09821 0.10003 0.10929 0.11754 Eigenvalues --- 0.13726 0.15999 0.16000 0.16000 0.16004 Eigenvalues --- 0.18934 0.22000 0.22555 0.24019 0.24586 Eigenvalues --- 0.25406 0.32557 0.33654 0.33659 0.33801 Eigenvalues --- 0.33806 0.35251 0.36554 0.37230 0.37235 Eigenvalues --- 0.37277 0.37903 0.39332 0.41962 0.42397 Eigenvalues --- 0.44472 0.46262 0.47679 0.50204 0.50648 Eigenvalues --- 1.11375 RFO step: Lambda=-1.62877147D-02 EMin= 1.62390173D-02 Quartic linear search produced a step of -0.01627. Iteration 1 RMS(Cart)= 0.04339309 RMS(Int)= 0.00202213 Iteration 2 RMS(Cart)= 0.00241705 RMS(Int)= 0.00024838 Iteration 3 RMS(Cart)= 0.00000990 RMS(Int)= 0.00024826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68724 0.00133 0.00021 0.00092 0.00125 2.68849 R2 2.63197 -0.00096 -0.00042 0.00121 0.00077 2.63274 R3 2.77407 0.01887 0.00251 0.03751 0.04008 2.81415 R4 2.63400 -0.00313 -0.00053 -0.00268 -0.00322 2.63078 R5 2.78591 0.01350 0.00142 0.02906 0.03054 2.81646 R6 2.66655 -0.00643 -0.00008 -0.01267 -0.01273 2.65382 R7 2.05877 -0.00119 0.00001 -0.00347 -0.00346 2.05531 R8 2.63425 -0.00185 -0.00019 -0.00287 -0.00303 2.63122 R9 2.05822 -0.00026 0.00005 -0.00123 -0.00118 2.05703 R10 2.66690 -0.00639 -0.00009 -0.01236 -0.01244 2.65446 R11 2.05898 -0.00041 0.00005 -0.00160 -0.00155 2.05743 R12 2.05951 -0.00137 -0.00001 -0.00383 -0.00384 2.05567 R13 2.64828 0.05078 0.00352 0.09568 0.09921 2.74749 R14 2.69456 0.02748 0.00265 0.04554 0.04819 2.74274 R15 3.34549 0.00755 -0.00046 0.02666 0.02610 3.37160 R16 3.36273 0.00661 -0.00073 0.02703 0.02619 3.38891 R17 2.09545 0.00412 0.00099 0.00792 0.00890 2.10436 R18 2.09086 0.00013 0.00111 -0.00252 -0.00142 2.08944 R19 2.10639 0.00406 0.00089 0.00824 0.00912 2.11552 R20 2.07167 0.00304 0.00166 0.00201 0.00368 2.07534 A1 2.10092 -0.00228 -0.00013 -0.00569 -0.00586 2.09506 A2 2.01307 -0.00056 -0.00026 -0.00031 -0.00061 2.01246 A3 2.16687 0.00282 0.00041 0.00602 0.00652 2.17339 A4 2.09713 -0.00027 0.00011 -0.00030 -0.00025 2.09688 A5 2.00614 -0.00063 -0.00067 0.00105 0.00032 2.00646 A6 2.17858 0.00088 0.00058 -0.00136 -0.00071 2.17786 A7 2.08064 0.00076 0.00000 0.00263 0.00259 2.08323 A8 2.11225 -0.00100 -0.00008 -0.00419 -0.00427 2.10798 A9 2.09026 0.00024 0.00008 0.00164 0.00172 2.09198 A10 2.10353 0.00037 -0.00004 0.00012 0.00008 2.10361 A11 2.08048 0.00001 0.00004 0.00078 0.00081 2.08128 A12 2.09918 -0.00037 0.00000 -0.00089 -0.00089 2.09828 A13 2.10350 0.00042 0.00002 0.00031 0.00033 2.10383 A14 2.09914 -0.00042 -0.00001 -0.00116 -0.00118 2.09797 A15 2.08053 0.00000 0.00000 0.00086 0.00085 2.08139 A16 2.07929 0.00102 0.00006 0.00391 0.00393 2.08321 A17 2.11450 -0.00125 -0.00007 -0.00571 -0.00576 2.10873 A18 2.08936 0.00023 0.00001 0.00185 0.00187 2.09124 A19 1.97782 0.00588 -0.00419 0.07855 0.07478 2.05260 A20 1.83461 0.00423 0.00014 0.03409 0.03586 1.87046 A21 2.10187 -0.01044 0.00134 -0.07642 -0.07437 2.02750 A22 1.78634 0.00386 -0.00190 0.04872 0.04668 1.83302 A23 1.70548 0.00069 0.00013 -0.00304 -0.00248 1.70299 A24 1.84005 0.00127 0.00079 0.00099 0.00142 1.84146 A25 1.86761 0.00085 -0.00025 0.01259 0.01241 1.88002 A26 2.01754 -0.00052 -0.00124 0.00134 0.00013 2.01767 A27 1.96838 -0.00331 0.00061 -0.02876 -0.02795 1.94043 A28 1.95758 0.00162 -0.00016 0.01667 0.01655 1.97413 A29 1.81442 -0.00020 0.00019 -0.00475 -0.00453 1.80989 A30 1.83972 -0.00041 0.00019 0.00041 0.00020 1.83992 A31 1.85223 0.00278 -0.00228 0.04746 0.04549 1.89771 A32 2.04259 -0.00079 0.00199 -0.03251 -0.03033 2.01226 A33 1.92050 -0.00044 0.00304 -0.02542 -0.02250 1.89800 A34 1.99517 -0.00021 -0.00248 0.01420 0.01165 2.00682 A35 1.80784 -0.00066 0.00001 -0.00232 -0.00219 1.80565 A36 3.76417 0.00974 -0.00609 0.12728 0.12146 3.88562 A37 4.05558 0.00171 -0.00345 0.05787 0.05302 4.10860 D1 -0.06094 0.00049 0.00019 0.02208 0.02222 -0.03871 D2 3.13373 0.00094 -0.00041 0.03409 0.03363 -3.11582 D3 -3.13227 0.00066 -0.00012 0.02136 0.02116 -3.11112 D4 0.06240 0.00111 -0.00072 0.03336 0.03256 0.09496 D5 0.04186 -0.00027 -0.00010 -0.01519 -0.01529 0.02657 D6 -3.10912 -0.00013 -0.00008 -0.00825 -0.00833 -3.11745 D7 3.10671 -0.00063 0.00022 -0.01472 -0.01448 3.09222 D8 -0.04427 -0.00048 0.00024 -0.00777 -0.00752 -0.05179 D9 0.07241 -0.00222 -0.00006 -0.02720 -0.02725 0.04516 D10 2.10955 -0.00165 0.00238 -0.03433 -0.03178 2.07777 D11 -2.16726 -0.00098 0.00170 -0.02222 -0.02064 -2.18790 D12 -2.99593 -0.00180 -0.00037 -0.02741 -0.02779 -3.02372 D13 -0.95879 -0.00123 0.00207 -0.03454 -0.03233 -0.99112 D14 1.04758 -0.00056 0.00139 -0.02244 -0.02118 1.02640 D15 0.04180 -0.00027 -0.00018 -0.01295 -0.01315 0.02865 D16 -3.10956 -0.00007 -0.00024 -0.00422 -0.00448 -3.11404 D17 3.12476 -0.00082 0.00047 -0.02613 -0.02571 3.09905 D18 -0.02660 -0.00062 0.00040 -0.01740 -0.01704 -0.04364 D19 -0.16417 0.00039 0.00109 -0.02182 -0.02081 -0.18499 D20 1.93535 -0.00237 0.00210 -0.04835 -0.04633 1.88902 D21 -2.33673 -0.00234 0.00153 -0.04502 -0.04350 -2.38022 D22 3.03333 0.00091 0.00047 -0.00921 -0.00882 3.02451 D23 -1.15033 -0.00185 0.00148 -0.03574 -0.03434 -1.18467 D24 0.86077 -0.00182 0.00091 -0.03242 -0.03150 0.82927 D25 -0.00504 -0.00005 0.00008 -0.00219 -0.00212 -0.00717 D26 3.13372 0.00008 -0.00001 0.00427 0.00427 3.13800 D27 -3.13699 -0.00024 0.00015 -0.01078 -0.01068 3.13551 D28 0.00177 -0.00012 0.00005 -0.00432 -0.00428 -0.00251 D29 -0.01365 0.00022 0.00001 0.00885 0.00887 -0.00478 D30 3.13126 0.00001 0.00001 0.00307 0.00311 3.13437 D31 3.13079 0.00009 0.00010 0.00231 0.00241 3.13320 D32 -0.00748 -0.00012 0.00010 -0.00346 -0.00336 -0.01083 D33 -0.00498 -0.00012 0.00000 -0.00017 -0.00013 -0.00511 D34 -3.13733 -0.00026 -0.00002 -0.00697 -0.00698 3.13888 D35 3.13332 0.00009 0.00000 0.00555 0.00557 3.13890 D36 0.00098 -0.00005 -0.00002 -0.00126 -0.00127 -0.00029 D37 2.29713 -0.00669 0.00562 -0.10809 -0.10269 2.19444 D38 0.26519 -0.00677 0.00506 -0.10895 -0.10407 0.16113 D39 -1.77634 -0.00539 0.00451 -0.09492 -0.09057 -1.86691 D40 -1.72827 -0.00282 0.00090 -0.02607 -0.02517 -1.75344 D41 2.52299 -0.00290 0.00033 -0.02694 -0.02655 2.49644 D42 0.48145 -0.00153 -0.00022 -0.01290 -0.01305 0.46840 D43 0.17873 -0.00134 -0.00091 0.00424 0.00338 0.18210 D44 -1.85320 -0.00141 -0.00147 0.00338 0.00200 -1.85121 D45 2.38845 -0.00004 -0.00203 0.01742 0.01550 2.40394 D46 2.00894 -0.00765 0.00152 -0.05536 -0.05360 1.95534 D47 0.01881 -0.01047 0.00266 -0.09889 -0.09588 -0.07707 D48 -2.00655 -0.00920 0.00246 -0.08754 -0.08497 -2.09152 D49 -0.14765 0.00208 0.00061 0.01240 0.01285 -0.13480 D50 -2.13778 -0.00074 0.00175 -0.03113 -0.02943 -2.16721 D51 2.12005 0.00053 0.00155 -0.01978 -0.01852 2.10153 Item Value Threshold Converged? Maximum Force 0.050777 0.000450 NO RMS Force 0.006718 0.000300 NO Maximum Displacement 0.210097 0.001800 NO RMS Displacement 0.043937 0.001200 NO Predicted change in Energy=-9.152213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.880597 -1.280435 -0.029419 2 6 0 -5.465252 -1.235941 0.107891 3 6 0 -4.799328 -0.013514 0.090754 4 6 0 -5.541054 1.173020 -0.028202 5 6 0 -6.928580 1.131863 -0.136882 6 6 0 -7.608548 -0.097268 -0.135076 7 1 0 -3.715455 0.030968 0.169271 8 1 0 -5.018766 2.128022 -0.038010 9 1 0 -7.498950 2.055324 -0.222083 10 1 0 -8.693033 -0.115625 -0.218077 11 16 0 -6.116978 -3.752480 0.370260 12 8 0 -5.968126 -4.736724 -0.689434 13 8 0 -6.343972 -4.243429 1.717107 14 6 0 -4.797878 -2.566790 0.176906 15 1 0 -4.253728 -2.723159 -0.782003 16 1 0 -4.008803 -2.666372 0.945009 17 6 0 -7.484884 -2.639496 0.044443 18 1 0 -8.190349 -2.672528 0.913045 19 1 0 -8.117059 -2.918951 -0.808995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422686 0.000000 3 C 2.439509 1.392147 0.000000 4 C 2.795320 2.413992 1.404340 0.000000 5 C 2.415167 2.794233 2.428460 1.392384 0.000000 6 C 1.393184 2.439125 2.819526 2.428906 1.404678 7 H 3.431819 2.161161 1.087624 2.162427 3.410260 8 H 3.883821 3.396599 2.156598 1.088536 2.156269 9 H 3.398054 3.882942 3.415541 2.156249 1.088744 10 H 2.162707 3.432191 3.907267 3.410517 2.162432 11 S 2.617988 2.612767 3.974190 4.975038 4.977217 12 O 3.635128 3.625478 4.927828 5.961936 5.972277 13 O 3.481043 3.522317 4.787810 5.747060 5.716013 14 C 2.456623 1.490406 2.554729 3.818449 4.279998 15 H 3.090028 2.114596 2.898544 4.172005 4.736264 16 H 3.334296 2.206387 2.896953 4.246865 4.911433 17 C 1.489183 2.460266 3.756346 4.280074 3.816478 18 H 2.131106 3.184056 4.386973 4.763711 4.143404 19 H 2.195749 3.271893 4.500938 4.897924 4.274729 6 7 8 9 10 6 C 0.000000 7 H 3.907077 0.000000 8 H 3.415890 2.477746 0.000000 9 H 2.157136 4.308830 2.488068 0.000000 10 H 1.087811 4.994779 4.308899 2.477674 0.000000 11 S 3.980040 4.485776 5.996087 5.999275 4.495433 12 O 4.952055 5.342545 6.960630 6.978091 5.385337 13 O 4.713851 5.251226 6.740327 6.690944 5.128528 14 C 3.754429 2.814257 4.704917 5.368326 4.619140 15 H 4.309134 2.963085 4.967169 5.803350 5.179254 16 H 4.552477 2.821962 4.997257 5.986456 5.459038 17 C 2.551558 4.621208 5.368219 4.702401 2.810422 18 H 2.840601 5.280792 5.831700 4.911123 2.840754 19 H 2.945275 5.388241 5.972083 5.046775 2.922254 11 12 13 14 15 11 S 0.000000 12 O 1.453907 0.000000 13 O 1.451398 2.485164 0.000000 14 C 1.784172 2.613166 2.752044 0.000000 15 H 2.420519 2.646162 3.595260 1.113579 0.000000 16 H 2.440157 3.285834 2.921688 1.105684 1.745217 17 C 1.793336 2.690259 2.583039 2.691251 3.336223 18 H 2.399954 3.430323 2.554086 3.473030 4.286343 19 H 2.466928 2.817180 3.358463 3.480371 3.868383 16 17 18 19 16 H 0.000000 17 C 3.590944 0.000000 18 H 4.181673 1.119482 0.000000 19 H 4.474158 1.098224 1.741125 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 -0.700949 -0.703034 -0.109965 2 6 0 -0.707842 0.716408 -0.014195 3 6 0 -1.914785 1.406153 0.060739 4 6 0 -3.119957 0.685388 0.075774 5 6 0 -3.113236 -0.705326 0.007920 6 6 0 -1.901292 -1.409703 -0.082444 7 1 0 -1.932907 2.492575 0.108536 8 1 0 -4.062495 1.226392 0.137812 9 1 0 -4.050396 -1.259166 0.026748 10 1 0 -1.909606 -2.496341 -0.132267 11 16 0 1.810481 0.021991 0.034679 12 8 0 2.694169 0.118965 -1.115771 13 8 0 2.420738 -0.174342 1.336829 14 6 0 0.635051 1.358446 -0.089926 15 1 0 0.710852 1.870263 -1.076007 16 1 0 0.819458 2.168059 0.640182 17 6 0 0.648370 -1.332248 -0.143054 18 1 0 0.749900 -2.011825 0.740749 19 1 0 0.836074 -1.995309 -0.998164 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5287106 0.6721082 0.5966789 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5497714750 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= 0.999605 0.028113 -0.000515 -0.000435 Ang= 3.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.976895811919E-01 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 0.9972 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 0.000282105 0.000407400 0.001916413 2 6 -0.001403980 0.000030073 -0.002298333 3 6 -0.000804400 -0.000129648 0.000931684 4 6 0.002014026 -0.000701269 -0.000017114 5 6 -0.002118708 -0.001104162 -0.000123954 6 6 0.001628527 0.000056470 -0.001075172 7 1 0.000301565 -0.000493941 0.000403258 8 1 0.000003097 0.000612406 0.000139830 9 1 -0.000025947 0.000527233 -0.000125277 10 1 -0.000153413 -0.000700590 -0.000204513 11 16 -0.012321216 -0.003334394 -0.009541193 12 8 -0.000419333 0.005277966 0.004323403 13 8 0.010505468 0.004257773 -0.002697116 14 6 -0.001054189 -0.004252297 0.003319859 15 1 0.001810962 -0.003349201 -0.000002926 16 1 -0.001611331 0.003663598 0.000922049 17 6 0.002987015 -0.000454739 0.010225478 18 1 -0.001511916 -0.000958243 -0.002337956 19 1 0.001891669 0.000645566 -0.003758420 ------------------------------------------------------------------- Cartesian Forces: Max 0.012321216 RMS 0.003420906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006767085 RMS 0.001819387 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= -8.68D-03 DEPred=-9.15D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 2.4000D+00 1.0485D+00 Trust test= 9.48D-01 RLast= 3.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01624 0.01681 0.01981 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02222 0.02240 0.04174 Eigenvalues --- 0.04602 0.06001 0.07033 0.07593 0.08054 Eigenvalues --- 0.08347 0.09887 0.10120 0.10945 0.11761 Eigenvalues --- 0.13355 0.15992 0.16000 0.16000 0.16001 Eigenvalues --- 0.19064 0.22000 0.22543 0.24012 0.24581 Eigenvalues --- 0.25266 0.32616 0.33651 0.33654 0.33799 Eigenvalues --- 0.33806 0.35267 0.36589 0.37185 0.37234 Eigenvalues --- 0.37271 0.38014 0.39384 0.41950 0.42854 Eigenvalues --- 0.44650 0.46232 0.47672 0.50548 0.59014 Eigenvalues --- 1.11417 RFO step: Lambda=-3.23341749D-03 EMin= 1.62423312D-02 Quartic linear search produced a step of 0.10741. Iteration 1 RMS(Cart)= 0.02946621 RMS(Int)= 0.00097737 Iteration 2 RMS(Cart)= 0.00096631 RMS(Int)= 0.00023347 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00023347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68849 -0.00120 0.00013 -0.00404 -0.00379 2.68470 R2 2.63274 -0.00138 0.00008 -0.00286 -0.00280 2.62994 R3 2.81415 -0.00052 0.00430 -0.00479 -0.00034 2.81381 R4 2.63078 -0.00087 -0.00035 -0.00162 -0.00201 2.62877 R5 2.81646 -0.00048 0.00328 -0.00261 0.00068 2.81714 R6 2.65382 -0.00033 -0.00137 -0.00203 -0.00337 2.65044 R7 2.05531 0.00031 -0.00037 0.00053 0.00016 2.05547 R8 2.63122 0.00176 -0.00033 0.00415 0.00388 2.63511 R9 2.05703 0.00054 -0.00013 0.00145 0.00133 2.05836 R10 2.65446 -0.00058 -0.00134 -0.00274 -0.00404 2.65042 R11 2.05743 0.00047 -0.00017 0.00122 0.00105 2.05848 R12 2.05567 0.00018 -0.00041 0.00011 -0.00030 2.05536 R13 2.74749 -0.00677 0.01066 -0.01802 -0.00736 2.74013 R14 2.74274 -0.00559 0.00518 -0.01737 -0.01220 2.73055 R15 3.37160 -0.00461 0.00280 -0.00494 -0.00232 3.36928 R16 3.38891 -0.00436 0.00281 -0.00352 -0.00080 3.38812 R17 2.10436 0.00136 0.00096 0.00200 0.00295 2.10731 R18 2.08944 -0.00084 -0.00015 -0.00568 -0.00583 2.08361 R19 2.11552 -0.00083 0.00098 -0.00406 -0.00308 2.11244 R20 2.07534 0.00167 0.00039 0.00092 0.00131 2.07665 A1 2.09506 0.00021 -0.00063 0.00018 -0.00079 2.09426 A2 2.01246 -0.00011 -0.00007 0.00266 0.00272 2.01519 A3 2.17339 -0.00009 0.00070 -0.00130 -0.00065 2.17274 A4 2.09688 0.00057 -0.00003 0.00160 0.00133 2.09820 A5 2.00646 0.00008 0.00003 0.00507 0.00514 2.01160 A6 2.17786 -0.00065 -0.00008 -0.00563 -0.00562 2.17224 A7 2.08323 -0.00014 0.00028 0.00047 0.00059 2.08382 A8 2.10798 -0.00047 -0.00046 -0.00412 -0.00451 2.10347 A9 2.09198 0.00061 0.00018 0.00365 0.00390 2.09588 A10 2.10361 -0.00050 0.00001 -0.00145 -0.00150 2.10211 A11 2.08128 0.00053 0.00009 0.00267 0.00278 2.08407 A12 2.09828 -0.00004 -0.00010 -0.00123 -0.00131 2.09698 A13 2.10383 -0.00033 0.00004 -0.00104 -0.00105 2.10278 A14 2.09797 -0.00009 -0.00013 -0.00130 -0.00142 2.09654 A15 2.08139 0.00042 0.00009 0.00233 0.00243 2.08382 A16 2.08321 0.00021 0.00042 0.00159 0.00189 2.08510 A17 2.10873 -0.00081 -0.00062 -0.00593 -0.00650 2.10223 A18 2.09124 0.00060 0.00020 0.00435 0.00460 2.09584 A19 2.05260 0.00041 0.00803 0.02148 0.02900 2.08160 A20 1.87046 0.00188 0.00385 0.00735 0.01195 1.88241 A21 2.02750 -0.00647 -0.00799 -0.06315 -0.07093 1.95656 A22 1.83302 0.00246 0.00501 0.03384 0.03908 1.87210 A23 1.70299 0.00231 -0.00027 0.00888 0.00906 1.71206 A24 1.84146 -0.00103 0.00015 -0.00744 -0.00767 1.83380 A25 1.88002 0.00142 0.00133 0.01791 0.01928 1.89930 A26 2.01767 -0.00108 0.00001 -0.01277 -0.01253 2.00514 A27 1.94043 -0.00126 -0.00300 -0.01336 -0.01616 1.92427 A28 1.97413 0.00198 0.00178 0.01607 0.01795 1.99208 A29 1.80989 -0.00006 -0.00049 -0.00047 -0.00090 1.80899 A30 1.83992 -0.00099 0.00002 -0.00593 -0.00648 1.83344 A31 1.89771 0.00040 0.00489 0.02519 0.03013 1.92784 A32 2.01226 -0.00016 -0.00326 -0.02299 -0.02644 1.98582 A33 1.89800 0.00211 -0.00242 0.01799 0.01542 1.91342 A34 2.00682 -0.00111 0.00125 -0.01195 -0.01108 1.99574 A35 1.80565 0.00008 -0.00024 0.00308 0.00313 1.80878 A36 3.88562 0.00287 0.01305 0.05532 0.06808 3.95370 A37 4.10860 -0.00212 0.00569 -0.02975 -0.02546 4.08314 D1 -0.03871 0.00087 0.00239 0.04768 0.05007 0.01136 D2 -3.11582 0.00082 0.00361 0.03101 0.03460 -3.08122 D3 -3.11112 0.00067 0.00227 0.02431 0.02657 -3.08455 D4 0.09496 0.00062 0.00350 0.00765 0.01109 0.10605 D5 0.02657 -0.00056 -0.00164 -0.03110 -0.03275 -0.00618 D6 -3.11745 -0.00041 -0.00089 -0.02431 -0.02522 3.14051 D7 3.09222 -0.00034 -0.00156 -0.00528 -0.00686 3.08536 D8 -0.05179 -0.00019 -0.00081 0.00151 0.00067 -0.05113 D9 0.04516 -0.00154 -0.00293 -0.01793 -0.02067 0.02449 D10 2.07777 0.00058 -0.00341 0.01186 0.00863 2.08640 D11 -2.18790 0.00085 -0.00222 0.01918 0.01675 -2.17115 D12 -3.02372 -0.00177 -0.00299 -0.04256 -0.04538 -3.06909 D13 -0.99112 0.00035 -0.00347 -0.01277 -0.01608 -1.00719 D14 1.02640 0.00063 -0.00228 -0.00545 -0.00795 1.01845 D15 0.02865 -0.00059 -0.00141 -0.03226 -0.03369 -0.00504 D16 -3.11404 -0.00045 -0.00048 -0.02578 -0.02628 -3.14032 D17 3.09905 -0.00051 -0.00276 -0.01341 -0.01626 3.08279 D18 -0.04364 -0.00036 -0.00183 -0.00693 -0.00885 -0.05249 D19 -0.18499 0.00067 -0.00224 0.00753 0.00528 -0.17971 D20 1.88902 -0.00062 -0.00498 -0.00299 -0.00807 1.88095 D21 -2.38022 -0.00036 -0.00467 0.00123 -0.00350 -2.38372 D22 3.02451 0.00057 -0.00095 -0.01035 -0.01126 3.01325 D23 -1.18467 -0.00072 -0.00369 -0.02087 -0.02461 -1.20928 D24 0.82927 -0.00046 -0.00338 -0.01665 -0.02003 0.80924 D25 -0.00717 0.00001 -0.00023 0.00107 0.00082 -0.00635 D26 3.13800 0.00009 0.00046 0.00486 0.00533 -3.13986 D27 3.13551 -0.00013 -0.00115 -0.00534 -0.00656 3.12896 D28 -0.00251 -0.00006 -0.00046 -0.00155 -0.00204 -0.00455 D29 -0.00478 0.00032 0.00095 0.01541 0.01636 0.01158 D30 3.13437 0.00017 0.00033 0.00860 0.00895 -3.13987 D31 3.13320 0.00024 0.00026 0.01159 0.01182 -3.13816 D32 -0.01083 0.00009 -0.00036 0.00478 0.00441 -0.00642 D33 -0.00511 -0.00003 -0.00001 -0.00008 -0.00007 -0.00518 D34 3.13888 -0.00018 -0.00075 -0.00678 -0.00755 3.13132 D35 3.13890 0.00012 0.00060 0.00667 0.00730 -3.13699 D36 -0.00029 -0.00003 -0.00014 -0.00003 -0.00019 -0.00048 D37 2.19444 0.00016 -0.01103 -0.02030 -0.03185 2.16259 D38 0.16113 -0.00031 -0.01118 -0.03054 -0.04223 0.11890 D39 -1.86691 -0.00066 -0.00973 -0.03137 -0.04163 -1.90854 D40 -1.75344 -0.00324 -0.00270 -0.03915 -0.04153 -1.79497 D41 2.49644 -0.00370 -0.00285 -0.04939 -0.05191 2.44452 D42 0.46840 -0.00406 -0.00140 -0.05022 -0.05131 0.41709 D43 0.18210 -0.00118 0.00036 -0.01554 -0.01509 0.16701 D44 -1.85121 -0.00165 0.00021 -0.02579 -0.02547 -1.87668 D45 2.40394 -0.00200 0.00166 -0.02661 -0.02487 2.37907 D46 1.95534 -0.00388 -0.00576 -0.03567 -0.04135 1.91398 D47 -0.07707 -0.00484 -0.01030 -0.07037 -0.08058 -0.15765 D48 -2.09152 -0.00569 -0.00913 -0.07927 -0.08822 -2.17974 D49 -0.13480 0.00146 0.00138 0.01872 0.01996 -0.11484 D50 -2.16721 0.00050 -0.00316 -0.01598 -0.01926 -2.18647 D51 2.10153 -0.00035 -0.00199 -0.02488 -0.02691 2.07462 Item Value Threshold Converged? Maximum Force 0.006767 0.000450 NO RMS Force 0.001819 0.000300 NO Maximum Displacement 0.203625 0.001800 NO RMS Displacement 0.029619 0.001200 NO Predicted change in Energy=-1.705322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.886318 -1.281002 -0.015850 2 6 0 -5.472034 -1.239662 0.112337 3 6 0 -4.804592 -0.019155 0.114270 4 6 0 -5.540021 1.167832 -0.017505 5 6 0 -6.926889 1.127901 -0.157019 6 6 0 -7.607232 -0.098576 -0.153644 7 1 0 -3.721830 0.018155 0.210931 8 1 0 -5.017485 2.123549 -0.017657 9 1 0 -7.492762 2.052904 -0.260605 10 1 0 -8.690061 -0.121639 -0.253325 11 16 0 -6.122538 -3.749285 0.361195 12 8 0 -6.019060 -4.709484 -0.720399 13 8 0 -6.236218 -4.225953 1.720505 14 6 0 -4.799704 -2.568841 0.172638 15 1 0 -4.260678 -2.743273 -0.787865 16 1 0 -4.007438 -2.653915 0.934742 17 6 0 -7.497614 -2.635957 0.071003 18 1 0 -8.211022 -2.688389 0.930012 19 1 0 -8.117844 -2.898726 -0.797263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420683 0.000000 3 C 2.437779 1.391086 0.000000 4 C 2.794513 2.411951 1.402554 0.000000 5 C 2.413377 2.791865 2.427648 1.394439 0.000000 6 C 1.391702 2.435548 2.816536 2.428103 1.402542 7 H 3.428297 2.157554 1.087708 2.163275 3.411645 8 H 3.883749 3.396278 2.157292 1.089238 2.157906 9 H 3.397441 3.881162 3.414706 2.157695 1.089299 10 H 2.157315 3.426278 3.904164 3.411906 2.163193 11 S 2.611119 2.604475 3.963814 4.965962 4.970158 12 O 3.605969 3.610035 4.916380 5.938550 5.934359 13 O 3.479985 3.476796 4.725113 5.709491 5.715407 14 C 2.459271 1.490765 2.550358 3.814046 4.277790 15 H 3.102938 2.130397 2.920703 4.186515 4.742640 16 H 3.328132 2.195792 2.872384 4.226267 4.900742 17 C 1.489003 2.460552 3.755248 4.278879 3.813705 18 H 2.151798 3.204599 4.403862 4.785653 4.170696 19 H 2.178140 3.252718 4.483353 4.877508 4.247589 6 7 8 9 10 6 C 0.000000 7 H 3.904214 0.000000 8 H 3.415131 2.482671 0.000000 9 H 2.157176 4.310739 2.488174 0.000000 10 H 1.087652 4.991833 4.310943 2.482381 0.000000 11 S 3.974551 4.469852 5.987892 5.994126 4.486605 12 O 4.909580 5.338091 6.941710 6.936361 5.329233 13 O 4.735753 5.158819 6.694975 6.702816 5.173272 14 C 3.753783 2.802825 4.701294 5.366637 4.615747 15 H 4.312317 2.985537 4.985171 5.807554 5.174759 16 H 4.546742 2.783062 4.975080 5.977498 5.454437 17 C 2.549663 4.617405 5.367662 4.700575 2.801591 18 H 2.871585 5.291058 5.852478 4.940984 2.866700 19 H 2.918186 5.371181 5.953424 5.019698 2.887129 11 12 13 14 15 11 S 0.000000 12 O 1.450012 0.000000 13 O 1.444943 2.497794 0.000000 14 C 1.782944 2.620439 2.684303 0.000000 15 H 2.408095 2.638645 3.520372 1.115142 0.000000 16 H 2.449987 3.318355 2.838342 1.102599 1.743414 17 C 1.792915 2.666825 2.615351 2.700658 3.350660 18 H 2.410564 3.407841 2.624658 3.496426 4.308054 19 H 2.459008 2.773021 3.411921 3.472691 3.860308 16 17 18 19 16 H 0.000000 17 C 3.595510 0.000000 18 H 4.203728 1.117854 0.000000 19 H 4.467125 1.098918 1.742528 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 -0.698356 -0.710680 -0.072984 2 6 0 -0.698298 0.709413 -0.032055 3 6 0 -1.899302 1.407864 0.037771 4 6 0 -3.108418 0.697478 0.061162 5 6 0 -3.110350 -0.695921 0.007354 6 6 0 -1.903183 -1.407077 -0.056914 7 1 0 -1.905030 2.495133 0.068150 8 1 0 -4.049018 1.244194 0.114191 9 1 0 -4.052530 -1.242351 0.024230 10 1 0 -1.911918 -2.494221 -0.089000 11 16 0 1.809500 0.009099 0.029597 12 8 0 2.668054 0.020211 -1.138862 13 8 0 2.406745 -0.033218 1.344651 14 6 0 0.644487 1.348665 -0.135326 15 1 0 0.740979 1.822661 -1.140094 16 1 0 0.815781 2.183847 0.563855 17 6 0 0.645833 -1.351210 -0.070322 18 1 0 0.762227 -2.011471 0.824164 19 1 0 0.814642 -2.030518 -0.917472 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5213485 0.6761205 0.6007583 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9144997538 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= 0.999768 0.021523 -0.000218 0.001016 Ang= 2.47 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) = -0.999249971771E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9971 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 0.000388018 -0.000702612 0.001732558 2 6 0.000092961 -0.001533428 -0.001169929 3 6 0.000637834 0.000590081 -0.000185986 4 6 0.000362692 0.000573144 -0.000409294 5 6 -0.000417290 0.000578428 0.000372593 6 6 -0.000576322 0.000293266 0.000030672 7 1 0.000420663 -0.000080749 0.000273693 8 1 -0.000155334 0.000217401 0.000202133 9 1 0.000132466 0.000198091 -0.000264191 10 1 -0.000489358 -0.000103728 -0.000136973 11 16 -0.005454290 0.002964889 -0.006390029 12 8 -0.000679257 0.001678451 0.003109310 13 8 0.003752801 -0.000359092 -0.000073127 14 6 -0.002324138 -0.002802824 -0.002693248 15 1 0.001824305 -0.000987406 0.000719594 16 1 -0.001239373 0.001856198 0.002326340 17 6 0.003176261 -0.002588395 0.008451045 18 1 -0.000060819 0.000670357 -0.002344790 19 1 0.000608178 -0.000462072 -0.003550369 ------------------------------------------------------------------- Cartesian Forces: Max 0.008451045 RMS 0.002136708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004282921 RMS 0.000977007 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -2.24D-03 DEPred=-1.71D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 2.4000D+00 7.3934D-01 Trust test= 1.31D+00 RLast= 2.46D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01621 0.01726 0.01892 0.02085 0.02128 Eigenvalues --- 0.02132 0.02187 0.02213 0.02239 0.03263 Eigenvalues --- 0.04230 0.06442 0.07164 0.07700 0.08057 Eigenvalues --- 0.08313 0.09800 0.09943 0.10889 0.11788 Eigenvalues --- 0.13120 0.15978 0.16000 0.16000 0.16010 Eigenvalues --- 0.18650 0.22000 0.22557 0.24025 0.24633 Eigenvalues --- 0.25345 0.32646 0.33653 0.33654 0.33800 Eigenvalues --- 0.33812 0.35266 0.36528 0.37184 0.37241 Eigenvalues --- 0.37271 0.38188 0.39687 0.41944 0.42782 Eigenvalues --- 0.44635 0.46346 0.47674 0.51107 0.59033 Eigenvalues --- 1.11684 RFO step: Lambda=-6.92584418D-04 EMin= 1.62092025D-02 Quartic linear search produced a step of 0.50120. Iteration 1 RMS(Cart)= 0.01658196 RMS(Int)= 0.00040517 Iteration 2 RMS(Cart)= 0.00034756 RMS(Int)= 0.00017398 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00017398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68470 -0.00033 -0.00190 0.00099 -0.00081 2.68389 R2 2.62994 0.00115 -0.00140 0.00367 0.00227 2.63220 R3 2.81381 0.00006 -0.00017 0.00271 0.00266 2.81647 R4 2.62877 0.00138 -0.00101 0.00390 0.00288 2.63165 R5 2.81714 -0.00055 0.00034 -0.00020 0.00011 2.81725 R6 2.65044 0.00095 -0.00169 0.00241 0.00072 2.65117 R7 2.05547 0.00044 0.00008 0.00146 0.00154 2.05701 R8 2.63511 0.00073 0.00195 0.00047 0.00244 2.63754 R9 2.05836 0.00012 0.00066 0.00001 0.00068 2.05904 R10 2.65042 0.00091 -0.00202 0.00240 0.00040 2.65082 R11 2.05848 0.00012 0.00053 0.00009 0.00062 2.05910 R12 2.05536 0.00050 -0.00015 0.00181 0.00166 2.05702 R13 2.74013 -0.00348 -0.00369 0.00081 -0.00288 2.73725 R14 2.73055 -0.00025 -0.00611 0.00893 0.00282 2.73336 R15 3.36928 -0.00223 -0.00116 -0.00584 -0.00715 3.36213 R16 3.38812 -0.00428 -0.00040 -0.00868 -0.00911 3.37901 R17 2.10731 0.00042 0.00148 0.00050 0.00198 2.10929 R18 2.08361 0.00057 -0.00292 0.00270 -0.00022 2.08339 R19 2.11244 -0.00179 -0.00154 -0.00623 -0.00778 2.10466 R20 2.07665 0.00257 0.00066 0.00885 0.00951 2.08616 A1 2.09426 0.00020 -0.00040 0.00048 -0.00020 2.09406 A2 2.01519 -0.00039 0.00137 -0.00067 0.00081 2.01599 A3 2.17274 0.00019 -0.00032 0.00058 0.00009 2.17283 A4 2.09820 0.00010 0.00066 -0.00053 -0.00006 2.09814 A5 2.01160 -0.00066 0.00258 -0.00173 0.00084 2.01245 A6 2.17224 0.00057 -0.00282 0.00281 -0.00005 2.17219 A7 2.08382 -0.00016 0.00030 -0.00020 0.00001 2.08383 A8 2.10347 -0.00003 -0.00226 0.00002 -0.00221 2.10126 A9 2.09588 0.00019 0.00196 0.00022 0.00221 2.09809 A10 2.10211 -0.00001 -0.00075 0.00052 -0.00029 2.10182 A11 2.08407 0.00023 0.00140 0.00123 0.00264 2.08671 A12 2.09698 -0.00022 -0.00065 -0.00169 -0.00232 2.09465 A13 2.10278 -0.00001 -0.00053 0.00027 -0.00029 2.10249 A14 2.09654 -0.00020 -0.00071 -0.00147 -0.00218 2.09437 A15 2.08382 0.00021 0.00122 0.00128 0.00250 2.08632 A16 2.08510 -0.00012 0.00095 -0.00051 0.00039 2.08549 A17 2.10223 -0.00003 -0.00326 0.00066 -0.00259 2.09964 A18 2.09584 0.00015 0.00231 -0.00012 0.00220 2.09804 A19 2.08160 -0.00123 0.01453 -0.00846 0.00564 2.08724 A20 1.88241 0.00176 0.00599 0.00703 0.01338 1.89579 A21 1.95656 -0.00226 -0.03555 -0.00780 -0.04329 1.91328 A22 1.87210 0.00130 0.01959 0.00551 0.02532 1.89742 A23 1.71206 0.00078 0.00454 0.00186 0.00677 1.71882 A24 1.83380 0.00008 -0.00384 0.00228 -0.00189 1.83190 A25 1.89930 0.00055 0.00966 0.00609 0.01579 1.91508 A26 2.00514 -0.00106 -0.00628 -0.01238 -0.01853 1.98661 A27 1.92427 0.00017 -0.00810 0.01299 0.00497 1.92924 A28 1.99208 0.00017 0.00899 -0.00922 -0.00030 1.99178 A29 1.80899 0.00015 -0.00045 0.00202 0.00165 1.81064 A30 1.83344 0.00024 -0.00325 0.00037 -0.00334 1.83010 A31 1.92784 -0.00061 0.01510 -0.00468 0.01031 1.93815 A32 1.98582 -0.00024 -0.01325 -0.00348 -0.01718 1.96864 A33 1.91342 0.00135 0.00773 0.01796 0.02556 1.93898 A34 1.99574 -0.00108 -0.00555 -0.01401 -0.02003 1.97571 A35 1.80878 0.00039 0.00157 0.00482 0.00673 1.81551 A36 3.95370 0.00007 0.03412 -0.00295 0.03095 3.98466 A37 4.08314 -0.00026 -0.01276 -0.00391 -0.01750 4.06564 D1 0.01136 0.00043 0.02510 -0.00031 0.02478 0.03614 D2 -3.08122 0.00028 0.01734 -0.01214 0.00516 -3.07606 D3 -3.08455 0.00028 0.01332 -0.00926 0.00402 -3.08053 D4 0.10605 0.00013 0.00556 -0.02109 -0.01560 0.09046 D5 -0.00618 -0.00029 -0.01641 -0.00017 -0.01658 -0.02277 D6 3.14051 -0.00023 -0.01264 -0.00512 -0.01777 3.12274 D7 3.08536 -0.00014 -0.00344 0.00960 0.00616 3.09153 D8 -0.05113 -0.00007 0.00034 0.00465 0.00498 -0.04614 D9 0.02449 -0.00038 -0.01036 0.01435 0.00413 0.02862 D10 2.08640 0.00104 0.00432 0.03340 0.03787 2.12426 D11 -2.17115 0.00097 0.00839 0.03414 0.04232 -2.12883 D12 -3.06909 -0.00054 -0.02274 0.00495 -0.01768 -3.08677 D13 -1.00719 0.00088 -0.00806 0.02400 0.01606 -0.99113 D14 1.01845 0.00081 -0.00399 0.02474 0.02052 1.03896 D15 -0.00504 -0.00030 -0.01688 -0.00113 -0.01801 -0.02305 D16 -3.14032 -0.00028 -0.01317 -0.00857 -0.02174 3.12112 D17 3.08279 -0.00017 -0.00815 0.01171 0.00352 3.08631 D18 -0.05249 -0.00015 -0.00443 0.00426 -0.00021 -0.05270 D19 -0.17971 0.00020 0.00264 0.01619 0.01882 -0.16089 D20 1.88095 0.00071 -0.00405 0.03547 0.03140 1.91235 D21 -2.38372 0.00063 -0.00175 0.03469 0.03283 -2.35089 D22 3.01325 0.00006 -0.00564 0.00390 -0.00174 3.01151 D23 -1.20928 0.00056 -0.01233 0.02318 0.01084 -1.19844 D24 0.80924 0.00049 -0.01004 0.02240 0.01227 0.82151 D25 -0.00635 0.00004 0.00041 0.00307 0.00346 -0.00289 D26 -3.13986 -0.00001 0.00267 -0.00504 -0.00239 3.14094 D27 3.12896 0.00001 -0.00329 0.01048 0.00717 3.13613 D28 -0.00455 -0.00004 -0.00102 0.00236 0.00132 -0.00323 D29 0.01158 0.00010 0.00820 -0.00358 0.00461 0.01619 D30 -3.13987 0.00015 0.00449 0.00538 0.00987 -3.13000 D31 -3.13816 0.00015 0.00593 0.00461 0.01051 -3.12765 D32 -0.00642 0.00021 0.00221 0.01357 0.01577 0.00935 D33 -0.00518 0.00002 -0.00003 0.00211 0.00208 -0.00310 D34 3.13132 -0.00004 -0.00379 0.00704 0.00325 3.13457 D35 -3.13699 -0.00003 0.00366 -0.00678 -0.00313 -3.14012 D36 -0.00048 -0.00009 -0.00009 -0.00185 -0.00196 -0.00244 D37 2.16259 0.00066 -0.01596 0.00126 -0.01503 2.14756 D38 0.11890 -0.00012 -0.02117 -0.01352 -0.03503 0.08387 D39 -1.90854 -0.00053 -0.02086 -0.01909 -0.04032 -1.94886 D40 -1.79497 -0.00135 -0.02081 -0.01062 -0.03117 -1.82614 D41 2.44452 -0.00213 -0.02602 -0.02540 -0.05117 2.39336 D42 0.41709 -0.00254 -0.02572 -0.03097 -0.05646 0.36062 D43 0.16701 -0.00023 -0.00756 -0.00599 -0.01350 0.15352 D44 -1.87668 -0.00101 -0.01277 -0.02077 -0.03349 -1.91018 D45 2.37907 -0.00142 -0.01247 -0.02634 -0.03879 2.34028 D46 1.91398 -0.00139 -0.02073 -0.01008 -0.03080 1.88318 D47 -0.15765 -0.00148 -0.04038 -0.01380 -0.05426 -0.21191 D48 -2.17974 -0.00222 -0.04422 -0.02338 -0.06734 -2.24708 D49 -0.11484 0.00035 0.01000 -0.00405 0.00586 -0.10898 D50 -2.18647 0.00026 -0.00965 -0.00777 -0.01760 -2.20406 D51 2.07462 -0.00048 -0.01349 -0.01735 -0.03068 2.04394 Item Value Threshold Converged? Maximum Force 0.004283 0.000450 NO RMS Force 0.000977 0.000300 NO Maximum Displacement 0.119027 0.001800 NO RMS Displacement 0.016642 0.001200 NO Predicted change in Energy=-6.506596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.889779 -1.281260 -0.003249 2 6 0 -5.474259 -1.242698 0.106030 3 6 0 -4.804806 -0.021569 0.111741 4 6 0 -5.538882 1.166777 -0.019388 5 6 0 -6.927184 1.128357 -0.157945 6 6 0 -7.609191 -0.097404 -0.148535 7 1 0 -3.721668 0.012201 0.214487 8 1 0 -5.017882 2.123730 -0.014645 9 1 0 -7.489332 2.055009 -0.270163 10 1 0 -8.692667 -0.122127 -0.250355 11 16 0 -6.127809 -3.746505 0.353461 12 8 0 -6.050943 -4.704034 -0.730673 13 8 0 -6.173232 -4.217344 1.720362 14 6 0 -4.803575 -2.572621 0.169570 15 1 0 -4.244529 -2.758311 -0.778513 16 1 0 -4.027437 -2.643162 0.949378 17 6 0 -7.503479 -2.636720 0.082933 18 1 0 -8.234293 -2.692338 0.921523 19 1 0 -8.100391 -2.893497 -0.809515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420255 0.000000 3 C 2.438679 1.392607 0.000000 4 C 2.796081 2.413602 1.402936 0.000000 5 C 2.414867 2.793309 2.428899 1.395728 0.000000 6 C 1.392902 2.436069 2.817458 2.429200 1.402752 7 H 3.428903 2.158266 1.088524 2.165643 3.414651 8 H 3.885626 3.399365 2.159557 1.089597 2.157947 9 H 3.400205 3.882899 3.415363 2.157799 1.089627 10 H 2.157557 3.426490 3.905981 3.414818 2.165451 11 S 2.604856 2.599500 3.960292 4.962479 4.966369 12 O 3.598357 3.607421 4.918129 5.935871 5.925589 13 O 3.479204 3.455886 4.697315 5.693671 5.716030 14 C 2.459619 1.490822 2.551707 3.815689 4.279511 15 H 3.127309 2.142834 2.931930 4.202135 4.763185 16 H 3.309876 2.183078 2.859840 4.211723 4.884573 17 C 1.490412 2.462025 3.758015 4.282138 3.816535 18 H 2.157327 3.222463 4.421552 4.800346 4.179891 19 H 2.171394 3.234181 4.467388 4.865332 4.239842 6 7 8 9 10 6 C 0.000000 7 H 3.905974 0.000000 8 H 3.415589 2.488218 0.000000 9 H 2.159176 4.313147 2.485573 0.000000 10 H 1.088530 4.994492 4.313175 2.487635 0.000000 11 S 3.970192 4.465054 5.985575 5.991679 4.480982 12 O 4.897761 5.344317 6.942498 6.925727 5.310676 13 O 4.746436 5.115357 6.674901 6.710940 5.196352 14 C 3.754912 2.802471 4.704846 5.368576 4.615873 15 H 4.335694 2.989175 5.001589 5.827110 5.197532 16 H 4.529377 2.772095 4.963223 5.961946 5.436851 17 C 2.552034 4.619111 5.371182 4.705018 2.801504 18 H 2.875666 5.308315 5.866534 4.950998 2.861711 19 H 2.914842 5.353959 5.941906 5.015177 2.888588 11 12 13 14 15 11 S 0.000000 12 O 1.448488 0.000000 13 O 1.446433 2.501878 0.000000 14 C 1.779162 2.628552 2.643109 0.000000 15 H 2.409282 2.655421 3.477506 1.116188 0.000000 16 H 2.446232 3.341309 2.770723 1.102482 1.745278 17 C 1.788093 2.654356 2.636115 2.702054 3.373075 18 H 2.423063 3.397601 2.685472 3.514198 4.337360 19 H 2.443607 2.735781 3.444821 3.454065 3.858356 16 17 18 19 16 H 0.000000 17 C 3.582407 0.000000 18 H 4.207236 1.113739 0.000000 19 H 4.443572 1.103948 1.747824 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 -0.696879 -0.713549 -0.051235 2 6 0 -0.693638 0.706695 -0.046645 3 6 0 -1.893893 1.410050 0.016864 4 6 0 -3.105381 0.703256 0.048015 5 6 0 -3.110814 -0.692004 0.012296 6 6 0 -1.904853 -1.406897 -0.035655 7 1 0 -1.893920 2.498334 0.039750 8 1 0 -4.046033 1.250855 0.098326 9 1 0 -4.056186 -1.233643 0.025912 10 1 0 -1.913758 -2.495185 -0.056792 11 16 0 1.807027 0.000434 0.025954 12 8 0 2.663549 -0.030552 -1.141748 13 8 0 2.399004 0.041939 1.345048 14 6 0 0.651242 1.341202 -0.152708 15 1 0 0.762476 1.823377 -1.153213 16 1 0 0.809724 2.170191 0.556607 17 6 0 0.646718 -1.358483 -0.039659 18 1 0 0.761935 -2.026968 0.843668 19 1 0 0.807894 -2.026625 -0.903551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5188091 0.6775234 0.6018355 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9907278970 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= 0.999943 0.010689 0.000176 0.000472 Ang= 1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100750670940 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9971 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 0.000182570 0.000232191 0.000473490 2 6 0.000237863 -0.000303805 -0.000396078 3 6 -0.000036276 0.000358537 -0.000429869 4 6 -0.000129639 -0.000185245 0.000123402 5 6 0.000176695 -0.000059194 -0.000053274 6 6 -0.000321901 -0.000004550 0.000456977 7 1 -0.000049406 0.000067494 -0.000171879 8 1 -0.000046481 -0.000149033 -0.000022323 9 1 0.000053959 -0.000133755 -0.000001844 10 1 -0.000012503 0.000159962 0.000167651 11 16 -0.001342575 0.001898868 -0.000096786 12 8 -0.000947660 0.000841587 0.002000759 13 8 0.000020054 -0.001295740 -0.001540924 14 6 -0.001309978 -0.000423403 -0.005573012 15 1 0.001062533 0.000080896 0.001487198 16 1 -0.000557874 0.000595199 0.002552439 17 6 0.002659661 -0.001967160 0.004041208 18 1 0.000189871 0.000417256 -0.001270394 19 1 0.000171089 -0.000130105 -0.001746742 ------------------------------------------------------------------- Cartesian Forces: Max 0.005573012 RMS 0.001272122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002890614 RMS 0.000596025 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -8.26D-04 DEPred=-6.51D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 2.4000D+00 5.9091D-01 Trust test= 1.27D+00 RLast= 1.97D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01350 0.01619 0.01822 0.02085 0.02126 Eigenvalues --- 0.02135 0.02187 0.02239 0.02249 0.03009 Eigenvalues --- 0.04249 0.06355 0.07206 0.08006 0.08100 Eigenvalues --- 0.09197 0.09833 0.09901 0.10852 0.11853 Eigenvalues --- 0.13740 0.15999 0.16000 0.16004 0.16028 Eigenvalues --- 0.18693 0.22000 0.22585 0.24054 0.24665 Eigenvalues --- 0.25509 0.32706 0.33654 0.33667 0.33804 Eigenvalues --- 0.33818 0.35269 0.36350 0.37226 0.37245 Eigenvalues --- 0.37565 0.38195 0.39639 0.41947 0.42953 Eigenvalues --- 0.44621 0.46354 0.47675 0.51129 0.57134 Eigenvalues --- 1.11934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.03532516D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.43390 -0.43390 Iteration 1 RMS(Cart)= 0.01638461 RMS(Int)= 0.00021048 Iteration 2 RMS(Cart)= 0.00020163 RMS(Int)= 0.00006263 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68389 -0.00071 -0.00035 -0.00198 -0.00233 2.68157 R2 2.63220 0.00003 0.00098 -0.00136 -0.00037 2.63183 R3 2.81647 -0.00025 0.00116 -0.00044 0.00074 2.81721 R4 2.63165 0.00009 0.00125 -0.00127 -0.00002 2.63162 R5 2.81725 -0.00042 0.00005 -0.00006 -0.00004 2.81721 R6 2.65117 -0.00027 0.00031 -0.00217 -0.00187 2.64930 R7 2.05701 -0.00006 0.00067 -0.00066 0.00001 2.05702 R8 2.63754 -0.00021 0.00106 -0.00086 0.00019 2.63773 R9 2.05904 -0.00015 0.00029 -0.00052 -0.00022 2.05882 R10 2.65082 -0.00020 0.00017 -0.00201 -0.00184 2.64897 R11 2.05910 -0.00014 0.00027 -0.00052 -0.00025 2.05885 R12 2.05702 -0.00001 0.00072 -0.00057 0.00015 2.05718 R13 2.73725 -0.00210 -0.00125 -0.00197 -0.00322 2.73402 R14 2.73336 -0.00104 0.00122 -0.00250 -0.00128 2.73208 R15 3.36213 0.00023 -0.00310 -0.00035 -0.00346 3.35866 R16 3.37901 -0.00289 -0.00395 -0.00358 -0.00752 3.37149 R17 2.10929 -0.00074 0.00086 -0.00266 -0.00180 2.10749 R18 2.08339 0.00137 -0.00010 0.00372 0.00363 2.08702 R19 2.10466 -0.00110 -0.00337 -0.00277 -0.00615 2.09852 R20 2.08616 0.00135 0.00412 0.00296 0.00708 2.09324 A1 2.09406 0.00028 -0.00009 0.00132 0.00118 2.09524 A2 2.01599 -0.00030 0.00035 -0.00084 -0.00052 2.01547 A3 2.17283 0.00001 0.00004 -0.00039 -0.00044 2.17240 A4 2.09814 -0.00004 -0.00003 -0.00047 -0.00054 2.09761 A5 2.01245 -0.00054 0.00037 -0.00030 -0.00002 2.01243 A6 2.17219 0.00058 -0.00002 0.00095 0.00086 2.17305 A7 2.08383 -0.00013 0.00001 -0.00020 -0.00019 2.08364 A8 2.10126 0.00015 -0.00096 0.00042 -0.00054 2.10072 A9 2.09809 -0.00001 0.00096 -0.00022 0.00074 2.09883 A10 2.10182 0.00011 -0.00012 0.00048 0.00034 2.10216 A11 2.08671 -0.00009 0.00114 -0.00068 0.00046 2.08717 A12 2.09465 -0.00003 -0.00101 0.00021 -0.00080 2.09385 A13 2.10249 0.00004 -0.00013 0.00009 -0.00005 2.10244 A14 2.09437 0.00000 -0.00094 0.00035 -0.00059 2.09378 A15 2.08632 -0.00005 0.00108 -0.00044 0.00065 2.08696 A16 2.08549 -0.00027 0.00017 -0.00093 -0.00075 2.08474 A17 2.09964 0.00029 -0.00112 0.00117 0.00005 2.09969 A18 2.09804 -0.00002 0.00096 -0.00024 0.00071 2.09875 A19 2.08724 -0.00128 0.00245 -0.00459 -0.00220 2.08503 A20 1.89579 0.00098 0.00581 0.00444 0.01028 1.90607 A21 1.91328 0.00059 -0.01878 0.00411 -0.01467 1.89861 A22 1.89742 0.00042 0.01099 0.00153 0.01256 1.90998 A23 1.71882 -0.00051 0.00294 -0.00201 0.00104 1.71987 A24 1.83190 0.00035 -0.00082 0.00208 0.00106 1.83296 A25 1.91508 0.00015 0.00685 0.00376 0.01056 1.92564 A26 1.98661 -0.00061 -0.00804 -0.00643 -0.01454 1.97207 A27 1.92924 0.00060 0.00216 0.00960 0.01169 1.94093 A28 1.99178 -0.00062 -0.00013 -0.00986 -0.01012 1.98166 A29 1.81064 0.00017 0.00072 0.00178 0.00261 1.81325 A30 1.83010 0.00096 -0.00145 0.00244 0.00079 1.83090 A31 1.93815 -0.00038 0.00447 0.00036 0.00469 1.94284 A32 1.96864 -0.00067 -0.00745 -0.00535 -0.01305 1.95560 A33 1.93898 0.00011 0.01109 0.00549 0.01652 1.95550 A34 1.97571 -0.00038 -0.00869 -0.00421 -0.01309 1.96261 A35 1.81551 0.00030 0.00292 0.00136 0.00445 1.81996 A36 3.98466 -0.00086 0.01343 -0.00307 0.01036 3.99502 A37 4.06564 0.00077 -0.00759 0.00668 -0.00099 4.06465 D1 0.03614 0.00001 0.01075 -0.01023 0.00052 0.03665 D2 -3.07606 -0.00011 0.00224 -0.01652 -0.01428 -3.09034 D3 -3.08053 -0.00002 0.00174 -0.01390 -0.01217 -3.09270 D4 0.09046 -0.00014 -0.00677 -0.02019 -0.02697 0.06349 D5 -0.02277 0.00001 -0.00720 0.00785 0.00065 -0.02212 D6 3.12274 0.00007 -0.00771 0.00666 -0.00105 3.12169 D7 3.09153 0.00004 0.00267 0.01187 0.01455 3.10608 D8 -0.04614 0.00010 0.00216 0.01068 0.01284 -0.03330 D9 0.02862 0.00027 0.00179 0.01540 0.01723 0.04586 D10 2.12426 0.00078 0.01643 0.02361 0.04008 2.16434 D11 -2.12883 0.00048 0.01836 0.02215 0.04042 -2.08840 D12 -3.08677 0.00023 -0.00767 0.01151 0.00388 -3.08289 D13 -0.99113 0.00074 0.00697 0.01972 0.02673 -0.96440 D14 1.03896 0.00044 0.00890 0.01826 0.02708 1.06604 D15 -0.02305 -0.00002 -0.00782 0.00637 -0.00145 -0.02450 D16 3.12112 0.00005 -0.00943 0.00612 -0.00332 3.11781 D17 3.08631 0.00009 0.00153 0.01324 0.01477 3.10108 D18 -0.05270 0.00015 -0.00009 0.01299 0.01290 -0.03980 D19 -0.16089 -0.00004 0.00816 0.01389 0.02206 -0.13883 D20 1.91235 0.00094 0.01362 0.02821 0.04189 1.95424 D21 -2.35089 0.00088 0.01424 0.02900 0.04316 -2.30773 D22 3.01151 -0.00015 -0.00076 0.00732 0.00657 3.01808 D23 -1.19844 0.00083 0.00470 0.02164 0.02639 -1.17204 D24 0.82151 0.00077 0.00532 0.02243 0.02767 0.84918 D25 -0.00289 0.00001 0.00150 -0.00025 0.00125 -0.00164 D26 3.14094 0.00003 -0.00104 0.00045 -0.00060 3.14034 D27 3.13613 -0.00006 0.00311 0.00000 0.00311 3.13924 D28 -0.00323 -0.00003 0.00057 0.00070 0.00127 -0.00197 D29 0.01619 0.00001 0.00200 -0.00208 -0.00008 0.01611 D30 -3.13000 -0.00001 0.00428 -0.00263 0.00165 -3.12835 D31 -3.12765 -0.00001 0.00456 -0.00278 0.00178 -3.12587 D32 0.00935 -0.00003 0.00684 -0.00333 0.00350 0.01285 D33 -0.00310 -0.00002 0.00090 -0.00179 -0.00088 -0.00399 D34 3.13457 -0.00008 0.00141 -0.00060 0.00082 3.13539 D35 -3.14012 0.00000 -0.00136 -0.00124 -0.00260 3.14046 D36 -0.00244 -0.00006 -0.00085 -0.00005 -0.00090 -0.00334 D37 2.14756 0.00021 -0.00652 -0.00672 -0.01326 2.13430 D38 0.08387 -0.00047 -0.01520 -0.01718 -0.03244 0.05143 D39 -1.94886 -0.00070 -0.01750 -0.01971 -0.03722 -1.98608 D40 -1.82614 -0.00023 -0.01352 -0.00606 -0.01954 -1.84568 D41 2.39336 -0.00091 -0.02220 -0.01653 -0.03872 2.35463 D42 0.36062 -0.00114 -0.02450 -0.01905 -0.04349 0.31713 D43 0.15352 0.00020 -0.00586 -0.00398 -0.00983 0.14368 D44 -1.91018 -0.00049 -0.01453 -0.01445 -0.02901 -1.93919 D45 2.34028 -0.00072 -0.01683 -0.01697 -0.03379 2.30649 D46 1.88318 0.00032 -0.01336 -0.00176 -0.01513 1.86805 D47 -0.21191 0.00014 -0.02354 -0.00656 -0.03020 -0.24210 D48 -2.24708 -0.00007 -0.02922 -0.00926 -0.03835 -2.28544 D49 -0.10898 -0.00024 0.00254 -0.00589 -0.00336 -0.11234 D50 -2.20406 -0.00043 -0.00764 -0.01069 -0.01843 -2.22250 D51 2.04394 -0.00063 -0.01331 -0.01339 -0.02659 2.01735 Item Value Threshold Converged? Maximum Force 0.002891 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.054720 0.001800 NO RMS Displacement 0.016402 0.001200 NO Predicted change in Energy=-2.475991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.889980 -1.280193 0.005100 2 6 0 -5.474451 -1.243387 0.097576 3 6 0 -4.804178 -0.022711 0.095768 4 6 0 -5.538532 1.165094 -0.027949 5 6 0 -6.928484 1.127812 -0.150332 6 6 0 -7.610906 -0.096498 -0.131867 7 1 0 -3.720124 0.009876 0.188823 8 1 0 -5.017616 2.121971 -0.028569 9 1 0 -7.490301 2.055000 -0.258444 10 1 0 -8.695515 -0.121200 -0.221782 11 16 0 -6.130553 -3.745452 0.350627 12 8 0 -6.067819 -4.703027 -0.732099 13 8 0 -6.153986 -4.217465 1.716957 14 6 0 -4.805994 -2.573812 0.172587 15 1 0 -4.219714 -2.765814 -0.756474 16 1 0 -4.053055 -2.633446 0.978335 17 6 0 -7.502588 -2.637142 0.081858 18 1 0 -8.252157 -2.696022 0.899086 19 1 0 -8.075386 -2.887098 -0.832699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419023 0.000000 3 C 2.437222 1.392595 0.000000 4 C 2.794089 2.412601 1.401949 0.000000 5 C 2.413324 2.792536 2.428362 1.395828 0.000000 6 C 1.392706 2.435660 2.816910 2.428404 1.401776 7 H 3.427247 2.157929 1.088529 2.165208 3.414437 8 H 3.883504 3.398565 2.158860 1.089480 2.157451 9 H 3.399022 3.881978 3.414323 2.157420 1.089496 10 H 2.157475 3.425864 3.905514 3.414479 2.165072 11 S 2.602617 2.599006 3.960180 4.960572 4.963503 12 O 3.596554 3.606876 4.918080 5.933870 5.922659 13 O 3.478464 3.453883 4.695338 5.691698 5.714771 14 C 2.458556 1.490802 2.552258 3.815264 4.279166 15 H 3.149188 2.149780 2.931302 4.209759 4.781754 16 H 3.290383 2.174481 2.856405 4.200971 4.867140 17 C 1.490802 2.460922 3.757241 4.280955 3.815545 18 H 2.158543 3.235462 4.436267 4.809508 4.180322 19 H 2.165465 3.214352 4.446073 4.848042 4.230900 6 7 8 9 10 6 C 0.000000 7 H 3.905425 0.000000 8 H 3.414297 2.488311 0.000000 9 H 2.158590 4.312402 2.484250 0.000000 10 H 1.088610 4.994026 4.312319 2.487917 0.000000 11 S 3.967255 4.465293 5.984068 5.988750 4.476817 12 O 4.895049 5.345206 6.941072 6.922335 5.306444 13 O 4.745855 5.111682 6.672829 6.710571 5.195909 14 C 3.754638 2.802645 4.704851 5.368164 4.615106 15 H 4.360684 2.974497 5.005691 5.846796 5.226153 16 H 4.508543 2.778727 4.955626 5.943552 5.413326 17 C 2.551917 4.617920 5.369957 4.704482 2.800935 18 H 2.869075 5.325944 5.876721 4.948990 2.842995 19 H 2.914508 5.329566 5.923459 5.009634 2.899651 11 12 13 14 15 11 S 0.000000 12 O 1.446783 0.000000 13 O 1.445754 2.498214 0.000000 14 C 1.777328 2.635189 2.627501 0.000000 15 H 2.415920 2.677477 3.459273 1.115233 0.000000 16 H 2.438559 3.356788 2.732872 1.104401 1.747816 17 C 1.784116 2.643666 2.643804 2.698864 3.390667 18 H 2.429674 3.385287 2.717724 3.524028 4.359627 19 H 2.432983 2.708882 3.458671 3.434774 3.858333 16 17 18 19 16 H 0.000000 17 C 3.564122 0.000000 18 H 4.200316 1.110487 0.000000 19 H 4.418521 1.107696 1.751240 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 -0.696973 -0.712564 -0.043302 2 6 0 -0.693656 0.706418 -0.053718 3 6 0 -1.894222 1.409825 0.002657 4 6 0 -3.104443 0.703107 0.039749 5 6 0 -3.109422 -0.692550 0.018511 6 6 0 -1.904002 -1.406971 -0.020736 7 1 0 -1.894050 2.498257 0.017154 8 1 0 -4.045585 1.250068 0.085069 9 1 0 -4.054897 -1.233663 0.035152 10 1 0 -1.911752 -2.495502 -0.031374 11 16 0 1.805772 -0.001762 0.024883 12 8 0 2.662616 -0.045136 -1.140071 13 8 0 2.398831 0.059945 1.341955 14 6 0 0.652687 1.339796 -0.146911 15 1 0 0.772880 1.851621 -1.130442 16 1 0 0.801771 2.146943 0.592001 17 6 0 0.647341 -1.357007 -0.041602 18 1 0 0.763175 -2.046959 0.820795 19 1 0 0.800677 -2.001372 -0.929449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5229154 0.6781344 0.6022036 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1013046336 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 0.002049 0.000010 0.000006 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101104448632 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9971 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 -0.000197919 -0.000240855 -0.000143942 2 6 0.000434736 -0.000555195 0.000075739 3 6 0.000564382 0.000100032 -0.000340863 4 6 -0.000138041 0.000419585 0.000119865 5 6 0.000173090 0.000525334 -0.000112978 6 6 -0.000874042 -0.000111560 0.000327162 7 1 0.000006391 0.000099750 -0.000252853 8 1 0.000040839 -0.000054826 -0.000094191 9 1 -0.000029339 -0.000039470 0.000082311 10 1 -0.000009954 0.000175109 0.000204504 11 16 -0.000181935 0.001529445 0.001431200 12 8 -0.000478526 -0.000066027 0.000455682 13 8 -0.001166236 -0.001652918 -0.000537572 14 6 0.000081021 0.000547667 -0.005054375 15 1 0.000431668 0.000227488 0.001509988 16 1 -0.000191134 0.000176624 0.001911017 17 6 0.001670374 -0.001072764 0.001238551 18 1 -0.000023815 -0.000008364 -0.000353528 19 1 -0.000111561 0.000000944 -0.000465719 ------------------------------------------------------------------- Cartesian Forces: Max 0.005054375 RMS 0.000934808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001393298 RMS 0.000443180 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -3.54D-04 DEPred=-2.48D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 2.4000D+00 4.8990D-01 Trust test= 1.43D+00 RLast= 1.63D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00791 0.01619 0.01845 0.02085 0.02125 Eigenvalues --- 0.02136 0.02187 0.02238 0.02250 0.03237 Eigenvalues --- 0.04344 0.06164 0.07217 0.07966 0.08132 Eigenvalues --- 0.08869 0.09879 0.10009 0.10818 0.11896 Eigenvalues --- 0.14271 0.16000 0.16000 0.16007 0.16034 Eigenvalues --- 0.19452 0.22000 0.22546 0.24068 0.24610 Eigenvalues --- 0.24728 0.32764 0.33654 0.33664 0.33804 Eigenvalues --- 0.33824 0.35264 0.36061 0.37235 0.37248 Eigenvalues --- 0.37593 0.38133 0.39719 0.41947 0.43026 Eigenvalues --- 0.44936 0.46350 0.47677 0.51599 0.58390 Eigenvalues --- 1.11311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-6.20064452D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.34347 -1.78358 0.44011 Iteration 1 RMS(Cart)= 0.02776768 RMS(Int)= 0.00039641 Iteration 2 RMS(Cart)= 0.00044890 RMS(Int)= 0.00008399 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68157 0.00021 -0.00277 0.00345 0.00052 2.68209 R2 2.63183 0.00068 -0.00149 0.00360 0.00208 2.63391 R3 2.81721 0.00004 -0.00018 0.00132 0.00104 2.81825 R4 2.63162 0.00064 -0.00130 0.00356 0.00225 2.63387 R5 2.81721 -0.00014 -0.00010 0.00042 0.00032 2.81752 R6 2.64930 0.00048 -0.00282 0.00419 0.00140 2.65070 R7 2.05702 -0.00001 -0.00067 0.00090 0.00024 2.05726 R8 2.63773 0.00021 -0.00082 0.00260 0.00182 2.63955 R9 2.05882 -0.00003 -0.00060 0.00083 0.00023 2.05905 R10 2.64897 0.00058 -0.00265 0.00431 0.00168 2.65065 R11 2.05885 -0.00003 -0.00060 0.00078 0.00018 2.05903 R12 2.05718 -0.00001 -0.00053 0.00070 0.00017 2.05735 R13 2.73402 -0.00032 -0.00306 0.00212 -0.00094 2.73308 R14 2.73208 0.00005 -0.00296 0.00384 0.00087 2.73295 R15 3.35866 0.00139 -0.00151 0.00058 -0.00081 3.35785 R16 3.37149 -0.00136 -0.00609 -0.00150 -0.00753 3.36396 R17 2.10749 -0.00107 -0.00329 -0.00245 -0.00574 2.10175 R18 2.08702 0.00125 0.00497 0.00231 0.00728 2.09430 R19 2.09852 -0.00024 -0.00483 0.00062 -0.00421 2.09430 R20 2.09324 0.00044 0.00533 0.00083 0.00616 2.09940 A1 2.09524 0.00013 0.00168 -0.00002 0.00172 2.09696 A2 2.01547 -0.00022 -0.00105 -0.00088 -0.00221 2.01326 A3 2.17240 0.00009 -0.00063 0.00092 0.00056 2.17296 A4 2.09761 -0.00004 -0.00069 0.00008 -0.00061 2.09700 A5 2.01243 -0.00032 -0.00040 0.00000 -0.00061 2.01181 A6 2.17305 0.00036 0.00118 -0.00005 0.00132 2.17437 A7 2.08364 -0.00005 -0.00027 0.00019 -0.00014 2.08350 A8 2.10072 0.00014 0.00024 0.00010 0.00037 2.10109 A9 2.09883 -0.00009 0.00002 -0.00029 -0.00023 2.09860 A10 2.10216 0.00009 0.00058 -0.00007 0.00051 2.10268 A11 2.08717 -0.00010 -0.00054 0.00037 -0.00016 2.08701 A12 2.09385 0.00001 -0.00005 -0.00031 -0.00036 2.09350 A13 2.10244 0.00005 0.00006 0.00006 0.00011 2.10255 A14 2.09378 0.00002 0.00016 -0.00041 -0.00024 2.09354 A15 2.08696 -0.00007 -0.00023 0.00036 0.00014 2.08710 A16 2.08474 -0.00017 -0.00118 0.00011 -0.00115 2.08359 A17 2.09969 0.00025 0.00120 0.00009 0.00133 2.10102 A18 2.09875 -0.00008 -0.00001 -0.00020 -0.00018 2.09858 A19 2.08503 -0.00079 -0.00544 -0.00275 -0.00810 2.07694 A20 1.90607 0.00003 0.00792 -0.00350 0.00438 1.91045 A21 1.89861 0.00136 -0.00066 0.00344 0.00278 1.90139 A22 1.90998 -0.00010 0.00573 -0.00123 0.00441 1.91439 A23 1.71987 -0.00057 -0.00158 0.00070 -0.00094 1.71893 A24 1.83296 0.00025 0.00226 0.00070 0.00271 1.83567 A25 1.92564 0.00012 0.00723 0.00331 0.01033 1.93598 A26 1.97207 -0.00035 -0.01138 -0.00397 -0.01548 1.95659 A27 1.94093 0.00042 0.01352 0.00206 0.01546 1.95639 A28 1.98166 -0.00052 -0.01346 -0.00236 -0.01581 1.96585 A29 1.81325 0.00010 0.00278 0.00049 0.00343 1.81668 A30 1.83090 0.00083 0.00253 0.00071 0.00308 1.83398 A31 1.94284 0.00002 0.00177 0.00325 0.00502 1.94786 A32 1.95560 -0.00058 -0.00997 -0.00213 -0.01189 1.94371 A33 1.95550 -0.00041 0.01095 -0.00017 0.01078 1.96628 A34 1.96261 0.00003 -0.00878 -0.00003 -0.00861 1.95401 A35 1.81996 0.00007 0.00302 -0.00156 0.00138 1.82134 A36 3.99502 -0.00089 0.00029 -0.00398 -0.00368 3.99133 A37 4.06465 0.00062 0.00637 -0.00214 0.00435 4.06899 D1 0.03665 -0.00018 -0.01021 -0.01109 -0.02127 0.01539 D2 -3.09034 -0.00025 -0.02146 -0.01273 -0.03411 -3.12445 D3 -3.09270 -0.00016 -0.01812 -0.01223 -0.03029 -3.12299 D4 0.06349 -0.00023 -0.02937 -0.01387 -0.04314 0.02035 D5 -0.02212 0.00011 0.00818 0.00556 0.01371 -0.00840 D6 3.12169 0.00016 0.00641 0.00594 0.01234 3.13404 D7 3.10608 0.00009 0.01683 0.00679 0.02359 3.12967 D8 -0.03330 0.00014 0.01506 0.00717 0.02222 -0.01108 D9 0.04586 0.00039 0.02133 0.00819 0.02954 0.07540 D10 2.16434 0.00042 0.03718 0.01021 0.04735 2.21169 D11 -2.08840 0.00015 0.03568 0.00899 0.04472 -2.04368 D12 -3.08289 0.00041 0.01300 0.00700 0.02006 -3.06282 D13 -0.96440 0.00043 0.02885 0.00902 0.03787 -0.92653 D14 1.06604 0.00016 0.02735 0.00780 0.03525 1.10129 D15 -0.02450 0.00011 0.00598 0.00722 0.01317 -0.01133 D16 3.11781 0.00016 0.00512 0.00629 0.01140 3.12921 D17 3.10108 0.00018 0.01829 0.00901 0.02726 3.12834 D18 -0.03980 0.00023 0.01742 0.00809 0.02549 -0.01431 D19 -0.13883 0.00001 0.02136 0.01205 0.03349 -0.10534 D20 1.95424 0.00071 0.04246 0.01663 0.05914 2.01338 D21 -2.30773 0.00069 0.04354 0.01695 0.06048 -2.24725 D22 3.01808 -0.00007 0.00959 0.01034 0.02001 3.03809 D23 -1.17204 0.00064 0.03069 0.01491 0.04566 -1.12638 D24 0.84918 0.00062 0.03177 0.01523 0.04700 0.89618 D25 -0.00164 0.00002 0.00015 0.00203 0.00218 0.00054 D26 3.14034 0.00003 0.00025 -0.00095 -0.00068 3.13966 D27 3.13924 -0.00003 0.00103 0.00295 0.00395 -3.13999 D28 -0.00197 -0.00002 0.00112 -0.00003 0.00109 -0.00088 D29 0.01611 -0.00008 -0.00214 -0.00757 -0.00969 0.00642 D30 -3.12835 -0.00008 -0.00213 -0.00421 -0.00632 -3.13468 D31 -3.12587 -0.00009 -0.00224 -0.00458 -0.00682 -3.13269 D32 0.01285 -0.00009 -0.00223 -0.00122 -0.00345 0.00940 D33 -0.00399 0.00001 -0.00210 0.00368 0.00159 -0.00239 D34 3.13539 -0.00004 -0.00033 0.00331 0.00296 3.13835 D35 3.14046 0.00001 -0.00212 0.00034 -0.00176 3.13870 D36 -0.00334 -0.00004 -0.00035 -0.00004 -0.00039 -0.00374 D37 2.13430 0.00008 -0.01120 -0.00240 -0.01357 2.12072 D38 0.05143 -0.00044 -0.02817 -0.00785 -0.03604 0.01539 D39 -1.98608 -0.00051 -0.03225 -0.00833 -0.04045 -2.02653 D40 -1.84568 0.00012 -0.01253 -0.00603 -0.01865 -1.86433 D41 2.35463 -0.00039 -0.02950 -0.01148 -0.04112 2.31352 D42 0.31713 -0.00046 -0.03358 -0.01197 -0.04553 0.27161 D43 0.14368 0.00019 -0.00727 -0.00599 -0.01332 0.13037 D44 -1.93919 -0.00032 -0.02424 -0.01144 -0.03578 -1.97497 D45 2.30649 -0.00039 -0.02832 -0.01193 -0.04019 2.26630 D46 1.86805 0.00092 -0.00677 0.00295 -0.00382 1.86424 D47 -0.24210 0.00060 -0.01669 -0.00133 -0.01800 -0.26010 D48 -2.28544 0.00077 -0.02189 0.00079 -0.02118 -2.30662 D49 -0.11234 -0.00030 -0.00710 -0.00078 -0.00788 -0.12022 D50 -2.22250 -0.00062 -0.01702 -0.00506 -0.02206 -2.24456 D51 2.01735 -0.00045 -0.02222 -0.00294 -0.02525 1.99211 Item Value Threshold Converged? Maximum Force 0.001393 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.107216 0.001800 NO RMS Displacement 0.027779 0.001200 NO Predicted change in Energy=-1.536794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.889921 -1.279005 0.012368 2 6 0 -5.473002 -1.243777 0.086624 3 6 0 -4.800951 -0.022935 0.063752 4 6 0 -5.537224 1.165838 -0.046949 5 6 0 -6.930912 1.130494 -0.133018 6 6 0 -7.614555 -0.093903 -0.102243 7 1 0 -3.714916 0.009127 0.132087 8 1 0 -5.015303 2.122167 -0.063311 9 1 0 -7.493954 2.058763 -0.225260 10 1 0 -8.701112 -0.116956 -0.166559 11 16 0 -6.132930 -3.746467 0.348391 12 8 0 -6.065978 -4.704279 -0.733208 13 8 0 -6.166563 -4.229133 1.711272 14 6 0 -4.807524 -2.574425 0.184125 15 1 0 -4.182662 -2.772790 -0.714306 16 1 0 -4.089966 -2.621042 1.027430 17 6 0 -7.498773 -2.639172 0.070481 18 1 0 -8.271288 -2.706954 0.862226 19 1 0 -8.043804 -2.879065 -0.867399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419300 0.000000 3 C 2.438062 1.393784 0.000000 4 C 2.794739 2.414169 1.402688 0.000000 5 C 2.414230 2.794800 2.430196 1.396790 0.000000 6 C 1.393807 2.438059 2.819390 2.430084 1.402663 7 H 3.428450 2.159329 1.088654 2.165835 3.416193 8 H 3.884314 3.400228 2.159526 1.089604 2.158202 9 H 3.400297 3.884364 3.416029 2.158217 1.089590 10 H 2.159349 3.428486 3.908086 3.416146 2.165840 11 S 2.602751 2.601439 3.964831 4.964061 4.965207 12 O 3.601008 3.605387 4.914308 5.933700 5.928989 13 O 3.480341 3.468841 4.719251 5.709039 5.719374 14 C 2.458452 1.490969 2.554336 3.817777 4.282030 15 H 3.176270 2.155074 2.923929 4.218174 4.808992 16 H 3.266674 2.166740 2.860828 4.193960 4.846817 17 C 1.491352 2.459905 3.758056 4.282472 3.817625 18 H 2.160896 3.251591 4.459233 4.827030 4.184869 19 H 2.160006 3.192702 4.420477 4.828801 4.225448 6 7 8 9 10 6 C 0.000000 7 H 3.908032 0.000000 8 H 3.415933 2.488800 0.000000 9 H 2.159548 4.313911 2.484746 0.000000 10 H 1.088702 4.996722 4.313876 2.488861 0.000000 11 S 3.967305 4.471920 5.988277 5.990172 4.475945 12 O 4.904261 5.337829 6.939240 6.930790 5.320578 13 O 4.741903 5.144633 6.694293 6.711912 5.182681 14 C 3.756916 2.805573 4.707693 5.371306 4.617592 15 H 4.396470 2.945204 5.007763 5.877731 5.269712 16 H 4.481665 2.803585 4.954190 5.920890 5.381330 17 C 2.553749 4.618967 5.371767 4.707237 2.804172 18 H 2.861736 5.354505 5.897328 4.949639 2.819793 19 H 2.920076 5.299046 5.901754 5.009673 2.924462 11 12 13 14 15 11 S 0.000000 12 O 1.446286 0.000000 13 O 1.446216 2.492261 0.000000 14 C 1.776898 2.638463 2.630062 0.000000 15 H 2.425060 2.697755 3.455464 1.112196 0.000000 16 H 2.429275 3.368137 2.714010 1.108254 1.750790 17 C 1.780130 2.638841 2.644798 2.694425 3.410327 18 H 2.432527 3.376108 2.732723 3.532003 4.382539 19 H 2.425278 2.694662 3.463562 3.416433 3.865636 16 17 18 19 16 H 0.000000 17 C 3.540627 0.000000 18 H 4.185466 1.108257 0.000000 19 H 4.392014 1.110957 1.752989 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 -0.697630 -0.710801 -0.044813 2 6 0 -0.695734 0.708472 -0.053328 3 6 0 -1.899016 1.410394 -0.008038 4 6 0 -3.108381 0.700913 0.032035 5 6 0 -3.110733 -0.695868 0.027394 6 6 0 -1.903446 -1.408993 -0.009656 7 1 0 -1.901568 2.499032 -0.002762 8 1 0 -4.050910 1.246333 0.069331 9 1 0 -4.055352 -1.238349 0.052203 10 1 0 -1.909510 -2.497678 -0.010104 11 16 0 1.805704 -0.001662 0.024166 12 8 0 2.663076 -0.023317 -1.140388 13 8 0 2.408714 0.031164 1.338260 14 6 0 0.652189 1.342748 -0.114872 15 1 0 0.781863 1.908780 -1.063436 16 1 0 0.790130 2.106641 0.676119 17 6 0 0.648909 -1.351322 -0.071269 18 1 0 0.771439 -2.078011 0.756464 19 1 0 0.791379 -1.956188 -0.992174 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5263307 0.6769873 0.6011578 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0220090895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005708 -0.000250 -0.000246 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) = -0.101373666958 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9971 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 -0.000163779 0.000397905 -0.000321107 2 6 -0.000023719 0.000474311 0.000047508 3 6 -0.000460742 -0.000156951 -0.000172162 4 6 -0.000586439 -0.000415025 0.000193711 5 6 0.000626127 -0.000412094 -0.000153347 6 6 0.000448305 -0.000112439 0.000144702 7 1 -0.000170528 0.000053287 -0.000168874 8 1 -0.000021442 -0.000173502 -0.000115559 9 1 0.000028248 -0.000157233 0.000147822 10 1 0.000194229 0.000080739 0.000099553 11 16 0.000091582 -0.000001487 0.001498326 12 8 -0.000180347 -0.000109285 -0.000484037 13 8 -0.000847144 -0.000702719 -0.000354072 14 6 0.001010546 0.001196373 -0.001745399 15 1 0.000072432 -0.000137430 0.000776580 16 1 -0.000068564 0.000109021 0.000523012 17 6 0.000495846 0.000257442 -0.000790181 18 1 -0.000199384 -0.000263501 0.000326275 19 1 -0.000245226 0.000072586 0.000547250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745399 RMS 0.000498496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001349374 RMS 0.000296057 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -2.69D-04 DEPred=-1.54D-04 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 2.4000D+00 6.2031D-01 Trust test= 1.75D+00 RLast= 2.07D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00601 0.01624 0.01830 0.02085 0.02125 Eigenvalues --- 0.02138 0.02187 0.02226 0.02240 0.03297 Eigenvalues --- 0.04362 0.06253 0.07206 0.07830 0.08158 Eigenvalues --- 0.08366 0.09837 0.10016 0.10868 0.11858 Eigenvalues --- 0.13440 0.15997 0.16000 0.16000 0.16009 Eigenvalues --- 0.19017 0.22000 0.22557 0.24057 0.24679 Eigenvalues --- 0.24992 0.32861 0.33654 0.33671 0.33804 Eigenvalues --- 0.33848 0.35300 0.36197 0.37068 0.37243 Eigenvalues --- 0.37347 0.38195 0.39852 0.41953 0.43336 Eigenvalues --- 0.44888 0.46338 0.47678 0.52798 0.59908 Eigenvalues --- 1.10302 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.09313683D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22329 0.10943 -0.61197 0.27925 Iteration 1 RMS(Cart)= 0.01363096 RMS(Int)= 0.00009746 Iteration 2 RMS(Cart)= 0.00009580 RMS(Int)= 0.00006205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68209 -0.00022 -0.00043 0.00006 -0.00049 2.68160 R2 2.63391 -0.00073 -0.00029 -0.00072 -0.00104 2.63288 R3 2.81825 -0.00017 -0.00027 -0.00034 -0.00067 2.81757 R4 2.63387 -0.00074 -0.00031 -0.00065 -0.00098 2.63289 R5 2.81752 -0.00015 0.00003 -0.00026 -0.00022 2.81730 R6 2.65070 -0.00067 -0.00051 -0.00059 -0.00108 2.64962 R7 2.05726 -0.00018 -0.00037 -0.00011 -0.00049 2.05677 R8 2.63955 -0.00093 -0.00021 -0.00146 -0.00163 2.63792 R9 2.05905 -0.00016 -0.00021 -0.00021 -0.00042 2.05863 R10 2.65065 -0.00064 -0.00035 -0.00063 -0.00097 2.64968 R11 2.05903 -0.00016 -0.00022 -0.00022 -0.00044 2.05859 R12 2.05735 -0.00020 -0.00037 -0.00023 -0.00060 2.05675 R13 2.73308 0.00043 -0.00048 0.00082 0.00034 2.73342 R14 2.73295 -0.00008 -0.00102 0.00057 -0.00045 2.73250 R15 3.35785 0.00135 0.00066 0.00132 0.00205 3.35990 R16 3.36396 -0.00009 -0.00164 0.00028 -0.00133 3.36263 R17 2.10175 -0.00056 -0.00243 -0.00082 -0.00326 2.09849 R18 2.09430 0.00035 0.00289 0.00011 0.00301 2.09730 R19 2.09430 0.00039 -0.00081 0.00113 0.00032 2.09462 R20 2.09940 -0.00036 0.00108 -0.00069 0.00039 2.09980 A1 2.09696 -0.00010 0.00083 -0.00055 0.00030 2.09726 A2 2.01326 0.00016 -0.00089 0.00051 -0.00054 2.01272 A3 2.17296 -0.00006 -0.00005 0.00005 0.00024 2.17320 A4 2.09700 -0.00004 -0.00030 0.00003 -0.00029 2.09671 A5 2.01181 0.00014 -0.00038 0.00098 0.00051 2.01232 A6 2.17437 -0.00009 0.00060 -0.00101 -0.00022 2.17415 A7 2.08350 0.00000 -0.00010 0.00012 -0.00005 2.08346 A8 2.10109 0.00007 0.00052 0.00003 0.00058 2.10167 A9 2.09860 -0.00007 -0.00042 -0.00015 -0.00054 2.09806 A10 2.10268 0.00006 0.00031 -0.00005 0.00025 2.10293 A11 2.08701 -0.00008 -0.00062 0.00013 -0.00048 2.08653 A12 2.09350 0.00003 0.00030 -0.00008 0.00023 2.09373 A13 2.10255 0.00008 0.00009 0.00016 0.00023 2.10278 A14 2.09354 0.00002 0.00036 -0.00015 0.00021 2.09375 A15 2.08710 -0.00010 -0.00045 0.00000 -0.00045 2.08665 A16 2.08359 0.00001 -0.00062 0.00034 -0.00036 2.08323 A17 2.10102 0.00007 0.00103 -0.00023 0.00085 2.10187 A18 2.09858 -0.00008 -0.00042 -0.00011 -0.00049 2.09809 A19 2.07694 -0.00004 -0.00411 0.00078 -0.00330 2.07364 A20 1.91045 -0.00035 0.00066 -0.00151 -0.00087 1.90958 A21 1.90139 0.00082 0.00783 -0.00056 0.00727 1.90866 A22 1.91439 -0.00027 -0.00191 -0.00014 -0.00211 1.91229 A23 1.71893 -0.00026 -0.00175 0.00103 -0.00080 1.71813 A24 1.83567 -0.00019 0.00149 -0.00099 0.00041 1.83608 A25 1.93598 0.00024 0.00141 0.00272 0.00405 1.94002 A26 1.95659 -0.00001 -0.00312 -0.00103 -0.00418 1.95241 A27 1.95639 0.00003 0.00595 -0.00184 0.00409 1.96048 A28 1.96585 0.00001 -0.00681 0.00170 -0.00502 1.96083 A29 1.81668 -0.00006 0.00117 -0.00049 0.00072 1.81740 A30 1.83398 0.00016 0.00188 -0.00071 0.00114 1.83512 A31 1.94786 0.00029 -0.00020 0.00362 0.00351 1.95138 A32 1.94371 -0.00017 -0.00220 -0.00096 -0.00294 1.94077 A33 1.96628 -0.00038 0.00077 -0.00162 -0.00082 1.96546 A34 1.95401 0.00024 -0.00069 0.00152 0.00104 1.95505 A35 1.82134 -0.00014 -0.00009 -0.00174 -0.00195 1.81938 A36 3.99133 -0.00031 -0.00602 0.00064 -0.00541 3.98593 A37 4.06899 0.00021 0.00553 -0.00115 0.00441 4.07340 D1 0.01539 -0.00015 -0.01150 -0.00298 -0.01445 0.00093 D2 -3.12445 -0.00018 -0.01381 -0.00347 -0.01724 3.14149 D3 -3.12299 -0.00013 -0.01194 -0.00483 -0.01672 -3.13971 D4 0.02035 -0.00016 -0.01425 -0.00533 -0.01951 0.00084 D5 -0.00840 0.00010 0.00791 0.00129 0.00919 0.00079 D6 3.13404 0.00010 0.00737 0.00102 0.00839 -3.14076 D7 3.12967 0.00008 0.00839 0.00332 0.01168 3.14134 D8 -0.01108 0.00008 0.00784 0.00305 0.01088 -0.00020 D9 0.07540 0.00016 0.01118 0.00090 0.01208 0.08747 D10 2.21169 -0.00003 0.01333 0.00054 0.01383 2.22552 D11 -2.04368 -0.00013 0.01162 0.00004 0.01174 -2.03194 D12 -3.06282 0.00018 0.01071 -0.00104 0.00970 -3.05313 D13 -0.92653 -0.00001 0.01287 -0.00140 0.01145 -0.91508 D14 1.10129 -0.00011 0.01115 -0.00190 0.00936 1.11064 D15 -0.01133 0.00009 0.00749 0.00218 0.00964 -0.00168 D16 3.12921 0.00011 0.00751 0.00230 0.00980 3.13901 D17 3.12834 0.00013 0.01002 0.00273 0.01271 3.14105 D18 -0.01431 0.00015 0.01004 0.00285 0.01287 -0.00145 D19 -0.10534 0.00012 0.00956 0.00695 0.01655 -0.08880 D20 2.01338 0.00017 0.01837 0.00562 0.02398 2.03736 D21 -2.24725 0.00024 0.01870 0.00611 0.02485 -2.22241 D22 3.03809 0.00009 0.00714 0.00643 0.01361 3.05170 D23 -1.12638 0.00013 0.01595 0.00510 0.02105 -1.10533 D24 0.89618 0.00020 0.01627 0.00559 0.02191 0.91809 D25 0.00054 0.00000 -0.00006 0.00025 0.00018 0.00072 D26 3.13966 0.00003 0.00032 0.00063 0.00095 3.14061 D27 -3.13999 -0.00002 -0.00008 0.00014 0.00003 -3.13997 D28 -0.00088 0.00001 0.00030 0.00051 0.00080 -0.00008 D29 0.00642 -0.00004 -0.00348 -0.00194 -0.00541 0.00101 D30 -3.13468 -0.00008 -0.00362 -0.00227 -0.00587 -3.14055 D31 -3.13269 -0.00007 -0.00387 -0.00232 -0.00618 -3.13887 D32 0.00940 -0.00011 -0.00401 -0.00264 -0.00665 0.00276 D33 -0.00239 -0.00001 -0.00052 0.00115 0.00064 -0.00175 D34 3.13835 -0.00001 0.00003 0.00142 0.00144 3.13979 D35 3.13870 0.00003 -0.00039 0.00147 0.00110 3.13981 D36 -0.00374 0.00003 0.00016 0.00175 0.00190 -0.00183 D37 2.12072 -0.00021 -0.00325 -0.00505 -0.00831 2.11242 D38 0.01539 -0.00039 -0.00906 -0.00670 -0.01578 -0.00039 D39 -2.02653 -0.00034 -0.01015 -0.00598 -0.01609 -2.04261 D40 -1.86433 0.00011 -0.00196 -0.00563 -0.00764 -1.87197 D41 2.31352 -0.00007 -0.00778 -0.00728 -0.01511 2.29840 D42 0.27161 -0.00003 -0.00887 -0.00656 -0.01542 0.25619 D43 0.13037 -0.00004 -0.00248 -0.00551 -0.00800 0.12237 D44 -1.97497 -0.00022 -0.00829 -0.00716 -0.01548 -1.99045 D45 2.26630 -0.00018 -0.00938 -0.00643 -0.01578 2.25052 D46 1.86424 0.00066 0.00272 0.00264 0.00534 1.86958 D47 -0.26010 0.00041 0.00108 -0.00040 0.00075 -0.25935 D48 -2.30662 0.00068 0.00131 0.00187 0.00308 -2.30354 D49 -0.12022 -0.00005 -0.00452 0.00284 -0.00168 -0.12190 D50 -2.24456 -0.00029 -0.00615 -0.00020 -0.00627 -2.25083 D51 1.99211 -0.00002 -0.00592 0.00207 -0.00395 1.98816 Item Value Threshold Converged? Maximum Force 0.001349 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.054778 0.001800 NO RMS Displacement 0.013628 0.001200 NO Predicted change in Energy=-4.058793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.889427 -1.278251 0.015171 2 6 0 -5.472468 -1.243270 0.083639 3 6 0 -4.800433 -0.023304 0.048473 4 6 0 -5.537220 1.164952 -0.057003 5 6 0 -6.931037 1.130347 -0.125504 6 6 0 -7.614782 -0.093238 -0.088621 7 1 0 -3.713890 0.009050 0.103100 8 1 0 -5.014741 2.120488 -0.083811 9 1 0 -7.494913 2.058727 -0.208302 10 1 0 -8.701703 -0.115022 -0.140648 11 16 0 -6.133274 -3.746859 0.346704 12 8 0 -6.058863 -4.701063 -0.737834 13 8 0 -6.182726 -4.238803 1.705526 14 6 0 -4.806912 -2.572838 0.192861 15 1 0 -4.165922 -2.773984 -0.691346 16 1 0 -4.104901 -2.614358 1.051470 17 6 0 -7.496801 -2.639052 0.064008 18 1 0 -8.276498 -2.714028 0.848264 19 1 0 -8.034827 -2.873009 -0.879645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419043 0.000000 3 C 2.437190 1.393264 0.000000 4 C 2.793369 2.413195 1.402117 0.000000 5 C 2.413062 2.793783 2.429125 1.395928 0.000000 6 C 1.393258 2.437572 2.818554 2.429055 1.402152 7 H 3.427668 2.159000 1.088397 2.164781 3.414616 8 H 3.882740 3.398886 2.158535 1.089382 2.157384 9 H 3.398820 3.883130 3.414821 2.157379 1.089358 10 H 2.159104 3.428004 3.906928 3.414569 2.164817 11 S 2.603019 2.602657 3.966141 4.964287 4.964529 12 O 3.601735 3.602084 4.907479 5.928387 5.927983 13 O 3.481608 3.479684 4.735715 5.720468 5.721924 14 C 2.458535 1.490853 2.553627 3.816655 4.280986 15 H 3.186512 2.156559 2.918249 4.218775 4.817659 16 H 3.257711 2.164906 2.864146 4.190875 4.836851 17 C 1.490996 2.458966 3.756698 4.280777 3.816330 18 H 2.163207 3.257355 4.467962 4.834215 4.187805 19 H 2.157751 3.185851 4.409481 4.818704 4.220657 6 7 8 9 10 6 C 0.000000 7 H 3.906940 0.000000 8 H 3.414795 2.487031 0.000000 9 H 2.158621 4.312109 2.484062 0.000000 10 H 1.088384 4.995307 4.312125 2.487188 0.000000 11 S 3.966525 4.474329 5.988508 5.988900 4.474884 12 O 4.906568 5.328342 6.931918 6.930901 5.326632 13 O 4.738719 5.167899 6.708689 6.711442 5.172927 14 C 3.756565 2.805156 4.706065 5.370071 4.617519 15 H 4.409570 2.929292 5.004543 5.888174 5.286460 16 H 4.469353 2.816836 4.953326 5.909055 5.366416 17 C 2.553112 4.617834 5.369888 4.705665 2.804355 18 H 2.860796 5.365428 5.905960 4.950393 2.813108 19 H 2.920493 5.286071 5.889761 5.006418 2.932121 11 12 13 14 15 11 S 0.000000 12 O 1.446465 0.000000 13 O 1.445978 2.489786 0.000000 14 C 1.777985 2.638733 2.637510 0.000000 15 H 2.427861 2.701669 3.458062 1.110473 0.000000 16 H 2.427664 3.372523 2.717346 1.109844 1.751175 17 C 1.779426 2.638656 2.642078 2.693787 3.418116 18 H 2.431401 3.373710 2.728318 3.533767 4.389855 19 H 2.425581 2.695612 3.461037 3.414645 3.874749 16 17 18 19 16 H 0.000000 17 C 3.532800 0.000000 18 H 4.177732 1.108425 0.000000 19 H 4.386390 1.111165 1.751955 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 -0.697937 -0.709591 -0.047028 2 6 0 -0.697328 0.709451 -0.048840 3 6 0 -1.901350 1.409442 -0.009739 4 6 0 -3.109235 0.698507 0.029214 5 6 0 -3.109744 -0.697420 0.029834 6 6 0 -1.902205 -1.409110 -0.007278 7 1 0 -1.906198 2.497828 -0.008523 8 1 0 -4.052297 1.242926 0.060772 9 1 0 -4.053252 -1.241135 0.059274 10 1 0 -1.907656 -2.497478 -0.004946 11 16 0 1.805606 -0.000390 0.023775 12 8 0 2.659336 -0.003795 -1.143870 13 8 0 2.417085 0.005078 1.334087 14 6 0 0.650129 1.345890 -0.092990 15 1 0 0.783822 1.937072 -1.023463 16 1 0 0.783479 2.088257 0.721174 17 6 0 0.648883 -1.347893 -0.088414 18 1 0 0.778237 -2.089470 0.725181 19 1 0 0.785535 -1.937676 -1.020171 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5284670 0.6767461 0.6009636 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0318535068 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= 0.999990 -0.004530 -0.000328 -0.000200 Ang= -0.52 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) = -0.101433198599 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9971 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 -0.000202708 -0.000087540 -0.000134225 2 6 0.000039982 0.000036324 -0.000052863 3 6 0.000068760 -0.000257565 0.000001894 4 6 -0.000100675 0.000150586 0.000037847 5 6 0.000093536 0.000113013 -0.000068478 6 6 0.000039291 -0.000178030 -0.000077852 7 1 0.000010254 0.000005525 -0.000026806 8 1 0.000042721 0.000017904 -0.000046358 9 1 -0.000050739 0.000025138 0.000058804 10 1 -0.000006573 -0.000002219 0.000004897 11 16 -0.000217080 -0.000349300 0.000312592 12 8 -0.000017788 0.000054479 -0.000515483 13 8 -0.000187277 -0.000240048 0.000009155 14 6 0.000819552 0.000727587 0.000093600 15 1 0.000140087 -0.000325653 0.000239571 16 1 -0.000166982 0.000183818 -0.000069683 17 6 -0.000003121 0.000292523 -0.000605381 18 1 -0.000087890 -0.000096816 0.000322624 19 1 -0.000213349 -0.000069727 0.000516145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819552 RMS 0.000238168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000746361 RMS 0.000144450 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -5.95D-05 DEPred=-4.06D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 8.73D-02 DXNew= 2.4000D+00 2.6189D-01 Trust test= 1.47D+00 RLast= 8.73D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00540 0.01623 0.01772 0.02085 0.02126 Eigenvalues --- 0.02128 0.02175 0.02187 0.02240 0.03156 Eigenvalues --- 0.03688 0.06472 0.07150 0.07656 0.08088 Eigenvalues --- 0.08178 0.09717 0.10043 0.10868 0.11496 Eigenvalues --- 0.12992 0.15978 0.16000 0.16001 0.16013 Eigenvalues --- 0.18514 0.22000 0.22601 0.24076 0.24682 Eigenvalues --- 0.25581 0.32725 0.33654 0.33704 0.33805 Eigenvalues --- 0.33863 0.35274 0.36391 0.36723 0.37244 Eigenvalues --- 0.37305 0.38192 0.39679 0.41952 0.43389 Eigenvalues --- 0.45726 0.46374 0.47680 0.54249 0.58205 Eigenvalues --- 1.09476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.14616761D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69879 -0.68764 -0.36946 0.54165 -0.18333 Iteration 1 RMS(Cart)= 0.00697805 RMS(Int)= 0.00003877 Iteration 2 RMS(Cart)= 0.00002821 RMS(Int)= 0.00003214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68160 0.00026 0.00035 0.00031 0.00071 2.68231 R2 2.63288 -0.00006 -0.00015 -0.00010 -0.00025 2.63263 R3 2.81757 0.00001 -0.00024 -0.00021 -0.00040 2.81717 R4 2.63289 -0.00008 -0.00013 -0.00012 -0.00024 2.63265 R5 2.81730 0.00000 -0.00012 0.00009 -0.00004 2.81727 R6 2.64962 0.00017 0.00006 0.00044 0.00050 2.65011 R7 2.05677 0.00001 -0.00006 0.00002 -0.00004 2.05674 R8 2.63792 0.00001 -0.00074 0.00058 -0.00018 2.63774 R9 2.05863 0.00004 -0.00009 0.00016 0.00008 2.05871 R10 2.64968 0.00016 0.00008 0.00041 0.00048 2.65016 R11 2.05859 0.00004 -0.00010 0.00021 0.00010 2.05869 R12 2.05675 0.00001 -0.00017 0.00011 -0.00006 2.05668 R13 2.73342 0.00035 0.00085 -0.00039 0.00047 2.73389 R14 2.73250 0.00010 0.00067 -0.00098 -0.00031 2.73219 R15 3.35990 0.00075 0.00136 0.00090 0.00222 3.36212 R16 3.36263 0.00015 0.00001 0.00019 0.00019 3.36282 R17 2.09849 -0.00005 -0.00133 0.00016 -0.00117 2.09732 R18 2.09730 -0.00017 0.00084 -0.00047 0.00037 2.09767 R19 2.09462 0.00030 0.00095 0.00005 0.00100 2.09562 R20 2.09980 -0.00032 -0.00045 -0.00036 -0.00082 2.09898 A1 2.09726 -0.00008 -0.00023 0.00001 -0.00025 2.09701 A2 2.01272 0.00012 -0.00007 0.00021 0.00022 2.01294 A3 2.17320 -0.00004 0.00035 -0.00022 0.00003 2.17323 A4 2.09671 0.00003 -0.00003 0.00007 0.00004 2.09675 A5 2.01232 0.00011 0.00051 0.00025 0.00079 2.01312 A6 2.17415 -0.00014 -0.00046 -0.00032 -0.00084 2.17331 A7 2.08346 0.00002 0.00004 0.00007 0.00012 2.08358 A8 2.10167 0.00000 0.00020 -0.00005 0.00015 2.10182 A9 2.09806 -0.00002 -0.00024 -0.00003 -0.00027 2.09779 A10 2.10293 -0.00003 0.00001 -0.00013 -0.00013 2.10280 A11 2.08653 -0.00001 -0.00002 -0.00023 -0.00025 2.08628 A12 2.09373 0.00004 0.00002 0.00036 0.00038 2.09411 A13 2.10278 -0.00001 0.00013 -0.00014 -0.00001 2.10277 A14 2.09375 0.00003 -0.00004 0.00040 0.00035 2.09411 A15 2.08665 -0.00003 -0.00008 -0.00025 -0.00034 2.08631 A16 2.08323 0.00007 0.00008 0.00012 0.00022 2.08345 A17 2.10187 -0.00004 0.00012 -0.00005 0.00006 2.10193 A18 2.09809 -0.00003 -0.00020 -0.00007 -0.00028 2.09781 A19 2.07364 0.00022 -0.00057 0.00122 0.00062 2.07426 A20 1.90958 -0.00032 -0.00179 0.00018 -0.00158 1.90800 A21 1.90866 0.00014 0.00243 -0.00022 0.00222 1.91088 A22 1.91229 -0.00017 -0.00128 -0.00039 -0.00163 1.91066 A23 1.71813 0.00007 0.00030 0.00028 0.00060 1.71873 A24 1.83608 -0.00021 -0.00041 -0.00019 -0.00057 1.83551 A25 1.94002 0.00021 0.00205 0.00105 0.00319 1.94321 A26 1.95241 0.00003 -0.00128 -0.00012 -0.00135 1.95107 A27 1.96048 -0.00013 -0.00025 -0.00030 -0.00051 1.95997 A28 1.96083 0.00018 -0.00012 -0.00017 -0.00032 1.96051 A29 1.81740 -0.00007 -0.00009 -0.00024 -0.00038 1.81702 A30 1.83512 -0.00007 -0.00006 0.00010 0.00006 1.83518 A31 1.95138 0.00016 0.00272 0.00048 0.00317 1.95455 A32 1.94077 0.00007 -0.00066 0.00014 -0.00063 1.94014 A33 1.96546 -0.00010 -0.00169 -0.00030 -0.00199 1.96348 A34 1.95505 0.00007 0.00165 0.00006 0.00160 1.95665 A35 1.81938 -0.00012 -0.00171 -0.00047 -0.00212 1.81726 A36 3.98593 0.00005 -0.00186 0.00083 -0.00101 3.98491 A37 4.07340 -0.00006 0.00027 0.00111 0.00135 4.07475 D1 0.00093 -0.00004 -0.00598 0.00059 -0.00540 -0.00447 D2 3.14149 -0.00006 -0.00637 0.00010 -0.00630 3.13519 D3 -3.13971 -0.00002 -0.00692 0.00003 -0.00693 3.13655 D4 0.00084 -0.00004 -0.00731 -0.00046 -0.00782 -0.00698 D5 0.00079 0.00003 0.00330 -0.00030 0.00301 0.00380 D6 -3.14076 0.00003 0.00312 0.00002 0.00314 -3.13762 D7 3.14134 0.00001 0.00434 0.00032 0.00468 -3.13716 D8 -0.00020 0.00000 0.00416 0.00064 0.00481 0.00460 D9 0.08747 -0.00007 0.00335 -0.00247 0.00087 0.08834 D10 2.22552 -0.00014 0.00277 -0.00249 0.00031 2.22583 D11 -2.03194 -0.00014 0.00198 -0.00269 -0.00075 -2.03269 D12 -3.05313 -0.00005 0.00237 -0.00306 -0.00073 -3.05386 D13 -0.91508 -0.00012 0.00179 -0.00308 -0.00129 -0.91637 D14 1.11064 -0.00012 0.00099 -0.00328 -0.00235 1.10830 D15 -0.00168 0.00002 0.00410 -0.00035 0.00377 0.00209 D16 3.13901 0.00002 0.00418 0.00009 0.00428 -3.13990 D17 3.14105 0.00005 0.00454 0.00018 0.00474 -3.13739 D18 -0.00145 0.00005 0.00461 0.00063 0.00525 0.00381 D19 -0.08880 0.00015 0.00748 0.00317 0.01062 -0.07817 D20 2.03736 -0.00002 0.00817 0.00328 0.01144 2.04880 D21 -2.22241 0.00004 0.00859 0.00357 0.01215 -2.21026 D22 3.05170 0.00012 0.00706 0.00266 0.00969 3.06139 D23 -1.10533 -0.00005 0.00775 0.00277 0.01051 -1.09482 D24 0.91809 0.00002 0.00817 0.00306 0.01122 0.92931 D25 0.00072 0.00001 0.00034 -0.00017 0.00017 0.00090 D26 3.14061 0.00001 0.00043 0.00065 0.00107 -3.14150 D27 -3.13997 0.00001 0.00026 -0.00061 -0.00033 -3.14030 D28 -0.00008 0.00001 0.00036 0.00020 0.00056 0.00048 D29 0.00101 -0.00002 -0.00301 0.00046 -0.00256 -0.00156 D30 -3.14055 -0.00004 -0.00296 -0.00056 -0.00353 3.13911 D31 -3.13887 -0.00002 -0.00311 -0.00036 -0.00346 3.14085 D32 0.00276 -0.00004 -0.00305 -0.00138 -0.00443 -0.00167 D33 -0.00175 0.00000 0.00116 -0.00022 0.00093 -0.00082 D34 3.13979 0.00000 0.00134 -0.00054 0.00081 3.14060 D35 3.13981 0.00002 0.00111 0.00079 0.00189 -3.14149 D36 -0.00183 0.00002 0.00129 0.00047 0.00176 -0.00007 D37 2.11242 -0.00021 -0.00396 -0.00524 -0.00920 2.10322 D38 -0.00039 -0.00026 -0.00622 -0.00623 -0.01244 -0.01283 D39 -2.04261 -0.00020 -0.00575 -0.00561 -0.01140 -2.05402 D40 -1.87197 -0.00006 -0.00426 -0.00366 -0.00789 -1.87986 D41 2.29840 -0.00011 -0.00653 -0.00465 -0.01113 2.28728 D42 0.25619 -0.00005 -0.00605 -0.00403 -0.01009 0.24609 D43 0.12237 -0.00016 -0.00469 -0.00404 -0.00871 0.11365 D44 -1.99045 -0.00022 -0.00696 -0.00503 -0.01195 -2.00239 D45 2.25052 -0.00016 -0.00648 -0.00440 -0.01092 2.23961 D46 1.86958 0.00027 0.00346 0.00355 0.00702 1.87660 D47 -0.25935 0.00018 0.00120 0.00306 0.00423 -0.25512 D48 -2.30354 0.00035 0.00331 0.00382 0.00718 -2.29636 D49 -0.12190 0.00014 0.00102 0.00379 0.00481 -0.11709 D50 -2.25083 0.00004 -0.00125 0.00331 0.00203 -2.24880 D51 1.98816 0.00022 0.00086 0.00407 0.00498 1.99314 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.026747 0.001800 NO RMS Displacement 0.006979 0.001200 NO Predicted change in Energy=-1.209159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.889690 -1.278144 0.017441 2 6 0 -5.472262 -1.243125 0.083928 3 6 0 -4.800055 -0.023595 0.042504 4 6 0 -5.536919 1.164948 -0.062690 5 6 0 -6.930964 1.130650 -0.124480 6 6 0 -7.614907 -0.093007 -0.084137 7 1 0 -3.713262 0.008659 0.091562 8 1 0 -5.013832 2.120014 -0.095372 9 1 0 -7.495422 2.059044 -0.203789 10 1 0 -8.702009 -0.114307 -0.131704 11 16 0 -6.133354 -3.747452 0.343154 12 8 0 -6.054747 -4.693943 -0.748153 13 8 0 -6.189286 -4.248353 1.698273 14 6 0 -4.805823 -2.571702 0.199371 15 1 0 -4.156196 -2.775164 -0.677192 16 1 0 -4.112167 -2.610858 1.065106 17 6 0 -7.497019 -2.638822 0.063744 18 1 0 -8.276719 -2.719010 0.848231 19 1 0 -8.036708 -2.869348 -0.879294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419418 0.000000 3 C 2.437436 1.393137 0.000000 4 C 2.793762 2.413399 1.402380 0.000000 5 C 2.413324 2.793932 2.429185 1.395834 0.000000 6 C 1.393128 2.437611 2.818554 2.429185 1.402406 7 H 3.427980 2.158958 1.088377 2.164838 3.414548 8 H 3.883175 3.398972 2.158651 1.089422 2.157564 9 H 3.398923 3.883333 3.415120 2.157556 1.089411 10 H 2.158995 3.428118 3.906894 3.414534 2.164849 11 S 2.603001 2.603054 3.966760 4.965089 4.964952 12 O 3.598742 3.597192 4.900156 5.921537 5.923057 13 O 3.483950 3.485919 4.745536 5.729782 5.727669 14 C 2.459450 1.490833 2.552937 3.816508 4.281182 15 H 3.193050 2.158350 2.916101 4.220010 4.822884 16 H 3.253976 2.164085 2.865804 4.190293 4.833179 17 C 1.490784 2.459272 3.756791 4.280963 3.816382 18 H 2.165677 3.259965 4.472320 4.839567 4.192506 19 H 2.156784 3.185715 4.407260 4.815738 4.218104 6 7 8 9 10 6 C 0.000000 7 H 3.906922 0.000000 8 H 3.415140 2.486814 0.000000 9 H 2.158684 4.312313 2.484705 0.000000 10 H 1.088350 4.995254 4.312327 2.486866 0.000000 11 S 3.966427 4.475322 5.989390 5.989138 4.474731 12 O 4.903430 5.319975 6.923845 6.926377 5.325511 13 O 4.740916 5.180189 6.719744 6.716181 5.172324 14 C 3.757028 2.804206 4.705565 5.370315 4.618297 15 H 4.416826 2.921788 5.003681 5.894413 5.295481 16 H 4.464249 2.822903 4.953873 5.904616 5.360202 17 C 2.552830 4.618089 5.370108 4.705478 2.804171 18 H 2.864122 5.370089 5.912104 4.954490 2.815248 19 H 2.918606 5.283718 5.886090 5.003833 2.931172 11 12 13 14 15 11 S 0.000000 12 O 1.446712 0.000000 13 O 1.445814 2.490312 0.000000 14 C 1.779157 2.638469 2.640424 0.000000 15 H 2.428086 2.700230 3.456382 1.109853 0.000000 16 H 2.428633 3.376502 2.719690 1.110040 1.750582 17 C 1.779526 2.638721 2.640539 2.695448 3.424715 18 H 2.430393 3.374309 2.723754 3.534096 4.394175 19 H 2.426562 2.697130 3.458103 3.419171 3.886912 16 17 18 19 16 H 0.000000 17 C 3.529977 0.000000 18 H 4.171597 1.108955 0.000000 19 H 4.387429 1.110733 1.750586 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 -0.697647 -0.709560 -0.045592 2 6 0 -0.697644 0.709858 -0.044495 3 6 0 -1.902002 1.409244 -0.009678 4 6 0 -3.109962 0.697783 0.026702 5 6 0 -3.109784 -0.698049 0.029218 6 6 0 -1.901653 -1.409308 -0.006477 7 1 0 -1.907554 2.497608 -0.010266 8 1 0 -4.053237 1.242150 0.053890 9 1 0 -4.052861 -1.242548 0.059946 10 1 0 -1.906881 -2.497641 -0.003417 11 16 0 1.805848 -0.000006 0.022688 12 8 0 2.651789 0.004926 -1.150911 13 8 0 2.425316 -0.005753 1.329059 14 6 0 0.649239 1.348017 -0.079734 15 1 0 0.786264 1.951366 -1.001129 16 1 0 0.780208 2.079649 0.744737 17 6 0 0.649019 -1.347406 -0.091215 18 1 0 0.783505 -2.091871 0.719627 19 1 0 0.782772 -1.935478 -1.023958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274321 0.6766690 0.6008458 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0103535812 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 -0.001892 -0.000401 -0.000084 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101459867894 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9971 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 0.000007768 -0.000041774 -0.000043039 2 6 -0.000047872 -0.000012099 -0.000125969 3 6 -0.000042285 -0.000093798 0.000003280 4 6 -0.000076210 0.000031919 -0.000047801 5 6 0.000067018 0.000023114 0.000047138 6 6 0.000105169 -0.000056424 -0.000096574 7 1 0.000012403 0.000002008 0.000036993 8 1 0.000004296 -0.000000097 0.000013902 9 1 -0.000007833 0.000000544 -0.000015396 10 1 -0.000021452 -0.000008758 -0.000034556 11 16 -0.000120882 -0.000148140 -0.000344577 12 8 -0.000006047 0.000122246 -0.000231646 13 8 0.000041297 -0.000228592 0.000099841 14 6 0.000260629 0.000347272 0.000569883 15 1 0.000167232 -0.000234108 0.000012385 16 1 -0.000202430 0.000160887 -0.000133024 17 6 -0.000053079 0.000144650 -0.000199719 18 1 0.000120019 0.000172108 0.000213423 19 1 -0.000207741 -0.000180960 0.000275457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569883 RMS 0.000153890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284997 RMS 0.000091381 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -2.67D-05 DEPred=-1.21D-05 R= 2.21D+00 TightC=F SS= 1.41D+00 RLast= 4.84D-02 DXNew= 2.4000D+00 1.4516D-01 Trust test= 2.21D+00 RLast= 4.84D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00402 0.01336 0.01789 0.01919 0.02085 Eigenvalues --- 0.02127 0.02149 0.02187 0.02240 0.02433 Eigenvalues --- 0.03317 0.05856 0.07137 0.07863 0.08144 Eigenvalues --- 0.08266 0.09813 0.10009 0.10775 0.12008 Eigenvalues --- 0.14712 0.15997 0.16000 0.16004 0.16009 Eigenvalues --- 0.18613 0.22000 0.22539 0.24068 0.24544 Eigenvalues --- 0.24721 0.32750 0.33654 0.33706 0.33805 Eigenvalues --- 0.33884 0.35252 0.35923 0.37206 0.37243 Eigenvalues --- 0.37487 0.38268 0.40309 0.41955 0.43354 Eigenvalues --- 0.45426 0.46396 0.47678 0.55175 0.57188 Eigenvalues --- 1.09766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.34080443D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.45274 -1.41536 -0.14371 0.16169 -0.05536 Iteration 1 RMS(Cart)= 0.01209546 RMS(Int)= 0.00007256 Iteration 2 RMS(Cart)= 0.00009029 RMS(Int)= 0.00001473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68231 -0.00001 0.00083 -0.00040 0.00043 2.68275 R2 2.63263 -0.00006 -0.00064 -0.00005 -0.00069 2.63194 R3 2.81717 -0.00003 -0.00067 -0.00015 -0.00081 2.81636 R4 2.63265 -0.00006 -0.00063 -0.00007 -0.00070 2.63195 R5 2.81727 -0.00005 -0.00010 -0.00030 -0.00040 2.81686 R6 2.65011 0.00002 0.00043 0.00004 0.00047 2.65059 R7 2.05674 0.00001 -0.00010 0.00004 -0.00005 2.05668 R8 2.63774 -0.00008 -0.00050 -0.00045 -0.00095 2.63679 R9 2.05871 0.00000 0.00006 -0.00009 -0.00003 2.05868 R10 2.65016 0.00001 0.00038 0.00003 0.00042 2.65058 R11 2.05869 0.00001 0.00010 -0.00007 0.00003 2.05871 R12 2.05668 0.00002 -0.00012 0.00009 -0.00003 2.05665 R13 2.73389 0.00009 0.00061 0.00000 0.00061 2.73450 R14 2.73219 0.00017 -0.00063 0.00087 0.00024 2.73243 R15 3.36212 0.00022 0.00319 0.00042 0.00360 3.36572 R16 3.36282 0.00009 0.00061 -0.00031 0.00030 3.36312 R17 2.09732 0.00013 -0.00131 0.00016 -0.00116 2.09616 R18 2.09767 -0.00024 0.00008 -0.00027 -0.00020 2.09748 R19 2.09562 0.00005 0.00157 -0.00008 0.00149 2.09711 R20 2.09898 -0.00010 -0.00143 0.00022 -0.00122 2.09776 A1 2.09701 -0.00004 -0.00047 -0.00005 -0.00052 2.09649 A2 2.01294 0.00007 0.00051 0.00005 0.00054 2.01348 A3 2.17323 -0.00003 -0.00003 0.00000 -0.00002 2.17320 A4 2.09675 0.00001 0.00009 -0.00007 0.00003 2.09678 A5 2.01312 0.00005 0.00124 0.00002 0.00122 2.01434 A6 2.17331 -0.00006 -0.00132 0.00004 -0.00125 2.17206 A7 2.08358 0.00002 0.00018 0.00013 0.00031 2.08389 A8 2.10182 -0.00001 0.00017 0.00007 0.00024 2.10205 A9 2.09779 -0.00001 -0.00034 -0.00020 -0.00054 2.09725 A10 2.10280 -0.00002 -0.00021 -0.00006 -0.00027 2.10253 A11 2.08628 0.00001 -0.00034 -0.00003 -0.00037 2.08591 A12 2.09411 0.00002 0.00055 0.00009 0.00064 2.09474 A13 2.10277 -0.00001 -0.00002 -0.00008 -0.00010 2.10267 A14 2.09411 0.00001 0.00051 0.00010 0.00062 2.09472 A15 2.08631 0.00000 -0.00049 -0.00002 -0.00051 2.08580 A16 2.08345 0.00004 0.00039 0.00013 0.00052 2.08397 A17 2.10193 -0.00003 -0.00002 0.00008 0.00006 2.10198 A18 2.09781 -0.00002 -0.00037 -0.00021 -0.00058 2.09723 A19 2.07426 0.00012 0.00151 -0.00042 0.00109 2.07535 A20 1.90800 -0.00011 -0.00223 -0.00056 -0.00278 1.90522 A21 1.91088 -0.00006 0.00238 0.00008 0.00249 1.91336 A22 1.91066 -0.00002 -0.00222 -0.00034 -0.00255 1.90811 A23 1.71873 0.00001 0.00100 -0.00022 0.00071 1.71944 A24 1.83551 -0.00006 -0.00105 0.00055 -0.00057 1.83494 A25 1.94321 0.00007 0.00427 0.00043 0.00474 1.94795 A26 1.95107 0.00002 -0.00127 -0.00052 -0.00177 1.94930 A27 1.95997 -0.00011 -0.00158 -0.00012 -0.00167 1.95830 A28 1.96051 0.00011 0.00047 -0.00041 0.00007 1.96059 A29 1.81702 -0.00002 -0.00074 0.00005 -0.00071 1.81631 A30 1.83518 -0.00004 -0.00016 0.00072 0.00053 1.83571 A31 1.95455 -0.00007 0.00447 -0.00115 0.00333 1.95788 A32 1.94014 0.00013 -0.00048 0.00077 0.00028 1.94042 A33 1.96348 0.00007 -0.00315 0.00049 -0.00264 1.96083 A34 1.95665 -0.00006 0.00255 -0.00050 0.00204 1.95869 A35 1.81726 -0.00003 -0.00305 -0.00035 -0.00341 1.81386 A36 3.98491 0.00010 -0.00071 -0.00076 -0.00146 3.98345 A37 4.07475 -0.00013 0.00161 -0.00147 0.00012 4.07487 D1 -0.00447 0.00002 -0.00610 0.00081 -0.00530 -0.00977 D2 3.13519 0.00000 -0.00695 0.00056 -0.00641 3.12878 D3 3.13655 0.00005 -0.00814 0.00090 -0.00725 3.12929 D4 -0.00698 0.00002 -0.00899 0.00065 -0.00836 -0.01534 D5 0.00380 -0.00001 0.00330 -0.00071 0.00259 0.00639 D6 -3.13762 -0.00002 0.00350 -0.00078 0.00273 -3.13489 D7 -3.13716 -0.00003 0.00553 -0.00081 0.00473 -3.13243 D8 0.00460 -0.00004 0.00574 -0.00087 0.00487 0.00947 D9 0.08834 -0.00014 -0.00048 -0.00546 -0.00595 0.08239 D10 2.22583 -0.00012 -0.00185 -0.00505 -0.00691 2.21892 D11 -2.03269 -0.00012 -0.00317 -0.00572 -0.00890 -2.04159 D12 -3.05386 -0.00012 -0.00262 -0.00536 -0.00800 -3.06185 D13 -0.91637 -0.00010 -0.00399 -0.00496 -0.00896 -0.92533 D14 1.10830 -0.00009 -0.00531 -0.00563 -0.01094 1.09735 D15 0.00209 -0.00002 0.00435 -0.00068 0.00368 0.00577 D16 -3.13990 -0.00003 0.00519 -0.00089 0.00430 -3.13560 D17 -3.13739 0.00000 0.00529 -0.00040 0.00490 -3.13249 D18 0.00381 -0.00001 0.00612 -0.00061 0.00551 0.00932 D19 -0.07817 0.00011 0.01371 0.00453 0.01824 -0.05993 D20 2.04880 -0.00002 0.01355 0.00498 0.01852 2.06732 D21 -2.21026 0.00000 0.01454 0.00498 0.01953 -2.19073 D22 3.06139 0.00009 0.01282 0.00427 0.01708 3.07847 D23 -1.09482 -0.00004 0.01266 0.00471 0.01736 -1.07746 D24 0.92931 -0.00002 0.01365 0.00472 0.01836 0.94767 D25 0.00090 0.00001 0.00010 0.00047 0.00057 0.00147 D26 -3.14150 0.00000 0.00163 -0.00019 0.00144 -3.14006 D27 -3.14030 0.00002 -0.00073 0.00068 -0.00005 -3.14035 D28 0.00048 0.00001 0.00080 0.00002 0.00082 0.00131 D29 -0.00156 0.00000 -0.00290 -0.00038 -0.00328 -0.00484 D30 3.13911 0.00000 -0.00458 0.00061 -0.00397 3.13514 D31 3.14085 0.00001 -0.00444 0.00028 -0.00416 3.13669 D32 -0.00167 0.00002 -0.00612 0.00128 -0.00484 -0.00651 D33 -0.00082 0.00000 0.00116 0.00050 0.00166 0.00084 D34 3.14060 0.00000 0.00095 0.00057 0.00152 -3.14106 D35 -3.14149 -0.00001 0.00283 -0.00049 0.00234 -3.13915 D36 -0.00007 0.00000 0.00263 -0.00042 0.00220 0.00214 D37 2.10322 -0.00017 -0.01297 -0.00541 -0.01837 2.08484 D38 -0.01283 -0.00015 -0.01662 -0.00622 -0.02284 -0.03567 D39 -2.05402 -0.00012 -0.01493 -0.00592 -0.02087 -2.07488 D40 -1.87986 -0.00014 -0.01084 -0.00634 -0.01717 -1.89703 D41 2.28728 -0.00012 -0.01450 -0.00715 -0.02164 2.26564 D42 0.24609 -0.00009 -0.01281 -0.00686 -0.01967 0.22643 D43 0.11365 -0.00017 -0.01208 -0.00679 -0.01887 0.09478 D44 -2.00239 -0.00015 -0.01574 -0.00761 -0.02334 -2.02573 D45 2.23961 -0.00013 -0.01405 -0.00731 -0.02136 2.21824 D46 1.87660 0.00012 0.00996 0.00699 0.01696 1.89356 D47 -0.25512 0.00018 0.00642 0.00764 0.01406 -0.24106 D48 -2.29636 0.00022 0.01068 0.00810 0.01878 -2.27758 D49 -0.11709 0.00018 0.00758 0.00711 0.01470 -0.10238 D50 -2.24880 0.00025 0.00404 0.00776 0.01181 -2.23700 D51 1.99314 0.00028 0.00830 0.00823 0.01653 2.00967 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.045108 0.001800 NO RMS Displacement 0.012097 0.001200 NO Predicted change in Energy=-2.418891D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.890013 -1.277844 0.021591 2 6 0 -5.472255 -1.242751 0.085862 3 6 0 -4.799949 -0.024028 0.035627 4 6 0 -5.536594 1.164752 -0.071739 5 6 0 -6.930449 1.130853 -0.126214 6 6 0 -7.614576 -0.092755 -0.080222 7 1 0 -3.712940 0.008225 0.078905 8 1 0 -5.012595 2.118984 -0.112627 9 1 0 -7.495598 2.059010 -0.203532 10 1 0 -8.701852 -0.113325 -0.123569 11 16 0 -6.133320 -3.749104 0.334043 12 8 0 -6.048087 -4.678224 -0.772023 13 8 0 -6.196481 -4.270175 1.681352 14 6 0 -4.804523 -2.569613 0.210441 15 1 0 -4.140380 -2.775458 -0.653825 16 1 0 -4.125179 -2.606168 1.087433 17 6 0 -7.497713 -2.637893 0.067733 18 1 0 -8.272400 -2.723996 0.857655 19 1 0 -8.046434 -2.864003 -0.870390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419648 0.000000 3 C 2.437339 1.392769 0.000000 4 C 2.794053 2.413514 1.402630 0.000000 5 C 2.413566 2.793797 2.428780 1.395331 0.000000 6 C 1.392765 2.437132 2.817848 2.428869 1.402626 7 H 3.427981 2.158745 1.088349 2.164709 3.413903 8 H 3.883446 3.398815 2.158633 1.089406 2.157488 9 H 3.398824 3.883206 3.415079 2.157490 1.089425 10 H 2.158689 3.427792 3.906170 3.413945 2.164683 11 S 2.603332 2.603922 3.967761 4.966561 4.966008 12 O 3.591830 3.587482 4.885866 5.906978 5.911092 13 O 3.491395 3.497912 4.763242 5.748671 5.742570 14 C 2.460406 1.490620 2.551585 3.815893 4.280928 15 H 3.203048 2.161069 2.912172 4.220604 4.829299 16 H 3.247271 2.162560 2.868634 4.189942 4.827816 17 C 1.490356 2.459518 3.756495 4.280835 3.816130 18 H 2.168260 3.260454 4.474760 4.844664 4.198654 19 H 2.156117 3.188930 4.407492 4.813316 4.214035 6 7 8 9 10 6 C 0.000000 7 H 3.906186 0.000000 8 H 3.415135 2.486180 0.000000 9 H 2.158576 4.312076 2.485391 0.000000 10 H 1.088334 4.994499 4.312069 2.486057 0.000000 11 S 3.966689 4.476702 5.990826 5.989906 4.475004 12 O 4.894794 5.304696 6.907176 6.914390 5.319893 13 O 4.750261 5.200050 6.741016 6.730459 5.178227 14 C 3.757088 2.802518 4.704318 5.370047 4.618884 15 H 4.426732 2.910067 5.000922 5.901892 5.308027 16 H 4.456070 2.832335 4.955271 5.898322 5.350395 17 C 2.552112 4.618071 5.369937 4.704730 2.803568 18 H 2.869804 5.372166 5.917959 4.960513 2.821850 19 H 2.913878 5.284887 5.882903 4.998417 2.924645 11 12 13 14 15 11 S 0.000000 12 O 1.447035 0.000000 13 O 1.445941 2.491501 0.000000 14 C 1.781061 2.637789 2.644435 0.000000 15 H 2.428102 2.697005 3.451779 1.109240 0.000000 16 H 2.430335 3.383573 2.722489 1.109936 1.749534 17 C 1.779685 2.639992 2.638431 2.697833 3.436751 18 H 2.429131 3.379708 2.716355 3.531131 4.400092 19 H 2.427770 2.700826 3.451237 3.429992 3.913054 16 17 18 19 16 H 0.000000 17 C 3.523461 0.000000 18 H 4.155252 1.109743 0.000000 19 H 4.390420 1.110088 1.748372 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 -0.697526 -0.709547 -0.040589 2 6 0 -0.698168 0.710093 -0.035892 3 6 0 -1.902724 1.408723 -0.008211 4 6 0 -3.110953 0.696934 0.021944 5 6 0 -3.110146 -0.698390 0.026049 6 6 0 -1.901342 -1.409124 -0.005763 7 1 0 -1.909074 2.497052 -0.010110 8 1 0 -4.054278 1.241483 0.042175 9 1 0 -4.052708 -1.243871 0.055632 10 1 0 -1.906638 -2.497441 -0.002894 11 16 0 1.806484 0.000133 0.019617 12 8 0 2.635072 0.016510 -1.166589 13 8 0 2.443945 -0.018833 1.317319 14 6 0 0.647709 1.350462 -0.058037 15 1 0 0.789217 1.972574 -0.965432 16 1 0 0.775814 2.064986 0.781608 17 6 0 0.648705 -1.347208 -0.087619 18 1 0 0.789088 -2.089859 0.724965 19 1 0 0.779368 -1.940128 -1.016957 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5264272 0.6764720 0.6006278 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9835330024 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 -0.002327 -0.000894 -0.000091 Ang= -0.29 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) = -0.101497717362 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9971 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 0.000173402 -0.000081833 0.000028972 2 6 0.000002242 -0.000194729 -0.000178047 3 6 0.000038567 0.000195311 -0.000013264 4 6 0.000215932 -0.000008842 -0.000098856 5 6 -0.000228390 0.000013847 0.000113202 6 6 -0.000083615 0.000131369 -0.000099756 7 1 0.000040677 -0.000011817 0.000098002 8 1 -0.000014842 0.000025548 0.000081926 9 1 0.000019194 0.000012260 -0.000100372 10 1 -0.000052127 -0.000021410 -0.000064962 11 16 0.000261329 0.000245989 -0.000811442 12 8 -0.000123230 0.000236178 0.000202105 13 8 0.000302088 -0.000151957 -0.000079605 14 6 -0.000567777 -0.000385090 0.000969925 15 1 0.000170215 -0.000036637 -0.000235031 16 1 -0.000174005 0.000089832 -0.000073761 17 6 -0.000199896 -0.000284624 0.000262191 18 1 0.000401706 0.000494145 0.000092740 19 1 -0.000181469 -0.000267542 -0.000093969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000969925 RMS 0.000251925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560628 RMS 0.000139901 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -3.78D-05 DEPred=-2.42D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 9.07D-02 DXNew= 2.4000D+00 2.7201D-01 Trust test= 1.56D+00 RLast= 9.07D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00276 0.00901 0.01772 0.01827 0.02086 Eigenvalues --- 0.02127 0.02147 0.02187 0.02240 0.02308 Eigenvalues --- 0.03486 0.05786 0.07118 0.07729 0.08142 Eigenvalues --- 0.08222 0.09822 0.09969 0.10888 0.12259 Eigenvalues --- 0.15188 0.16000 0.16000 0.16006 0.16060 Eigenvalues --- 0.19171 0.22000 0.22585 0.24075 0.24703 Eigenvalues --- 0.25931 0.32951 0.33654 0.33711 0.33805 Eigenvalues --- 0.33894 0.35338 0.35917 0.37152 0.37244 Eigenvalues --- 0.37660 0.38568 0.40824 0.41953 0.43660 Eigenvalues --- 0.45949 0.46445 0.47679 0.56265 0.61804 Eigenvalues --- 1.11119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.08257001D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.82640 -2.98619 0.83623 0.37338 -0.04982 Iteration 1 RMS(Cart)= 0.01780217 RMS(Int)= 0.00016186 Iteration 2 RMS(Cart)= 0.00020105 RMS(Int)= 0.00003389 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68275 -0.00007 0.00015 0.00051 0.00069 2.68343 R2 2.63194 0.00018 -0.00053 0.00015 -0.00039 2.63155 R3 2.81636 0.00002 -0.00075 0.00009 -0.00065 2.81571 R4 2.63195 0.00021 -0.00056 0.00022 -0.00035 2.63160 R5 2.81686 -0.00002 -0.00061 -0.00005 -0.00063 2.81623 R6 2.65059 0.00003 0.00071 -0.00024 0.00048 2.65106 R7 2.05668 0.00004 0.00011 -0.00004 0.00008 2.05676 R8 2.63679 0.00022 -0.00092 0.00047 -0.00044 2.63635 R9 2.05868 0.00001 0.00000 -0.00001 0.00000 2.05867 R10 2.65058 0.00002 0.00060 -0.00021 0.00040 2.65098 R11 2.05871 0.00001 0.00008 -0.00004 0.00004 2.05875 R12 2.05665 0.00006 0.00022 -0.00008 0.00014 2.05679 R13 2.73450 -0.00031 0.00042 -0.00039 0.00003 2.73453 R14 2.73243 -0.00003 0.00099 -0.00096 0.00003 2.73246 R15 3.36572 -0.00056 0.00330 0.00006 0.00334 3.36906 R16 3.36312 -0.00004 0.00038 -0.00031 0.00005 3.36317 R17 2.09616 0.00029 0.00001 -0.00018 -0.00017 2.09599 R18 2.09748 -0.00017 -0.00140 0.00034 -0.00106 2.09642 R19 2.09711 -0.00025 0.00125 -0.00021 0.00103 2.09814 R20 2.09776 0.00022 -0.00110 0.00021 -0.00089 2.09687 A1 2.09649 0.00006 -0.00067 0.00021 -0.00043 2.09606 A2 2.01348 -0.00005 0.00079 0.00017 0.00089 2.01438 A3 2.17320 -0.00001 -0.00013 -0.00038 -0.00046 2.17274 A4 2.09678 -0.00002 0.00007 -0.00012 -0.00003 2.09676 A5 2.01434 -0.00008 0.00111 -0.00005 0.00099 2.01533 A6 2.17206 0.00009 -0.00118 0.00017 -0.00097 2.17109 A7 2.08389 -0.00001 0.00043 -0.00013 0.00029 2.08418 A8 2.10205 -0.00002 0.00009 0.00008 0.00017 2.10222 A9 2.09725 0.00002 -0.00052 0.00005 -0.00047 2.09678 A10 2.10253 0.00001 -0.00040 0.00018 -0.00021 2.10232 A11 2.08591 0.00002 -0.00024 -0.00017 -0.00042 2.08549 A12 2.09474 -0.00002 0.00064 -0.00001 0.00063 2.09537 A13 2.10267 -0.00002 -0.00024 0.00012 -0.00011 2.10255 A14 2.09472 -0.00002 0.00063 -0.00001 0.00062 2.09534 A15 2.08580 0.00003 -0.00039 -0.00011 -0.00051 2.08529 A16 2.08397 -0.00003 0.00075 -0.00025 0.00049 2.08446 A17 2.10198 0.00000 -0.00017 0.00020 0.00003 2.10201 A18 2.09723 0.00003 -0.00058 0.00006 -0.00052 2.09672 A19 2.07535 -0.00004 0.00194 -0.00010 0.00180 2.07715 A20 1.90522 0.00024 -0.00273 0.00118 -0.00151 1.90371 A21 1.91336 -0.00032 -0.00024 0.00015 -0.00004 1.91332 A22 1.90811 0.00019 -0.00186 0.00029 -0.00153 1.90658 A23 1.71944 0.00002 0.00081 0.00046 0.00108 1.72052 A24 1.83494 0.00014 -0.00037 0.00018 -0.00032 1.83462 A25 1.94795 -0.00017 0.00416 -0.00077 0.00341 1.95136 A26 1.94930 0.00002 -0.00109 0.00048 -0.00058 1.94872 A27 1.95830 -0.00003 -0.00302 0.00058 -0.00241 1.95589 A28 1.96059 -0.00003 0.00133 -0.00090 0.00047 1.96106 A29 1.81631 0.00005 -0.00092 0.00041 -0.00052 1.81579 A30 1.83571 -0.00001 0.00068 0.00020 0.00073 1.83644 A31 1.95788 -0.00034 0.00151 -0.00168 -0.00013 1.95774 A32 1.94042 0.00018 0.00160 0.00069 0.00233 1.94276 A33 1.96083 0.00025 -0.00172 -0.00011 -0.00178 1.95905 A34 1.95869 -0.00019 0.00110 0.00026 0.00139 1.96008 A35 1.81386 0.00011 -0.00306 0.00061 -0.00247 1.81139 A36 3.98345 0.00015 0.00008 0.00018 0.00027 3.98372 A37 4.07487 -0.00003 -0.00255 0.00247 -0.00014 4.07473 D1 -0.00977 0.00008 0.00020 0.00015 0.00035 -0.00942 D2 3.12878 0.00007 -0.00053 0.00095 0.00042 3.12920 D3 3.12929 0.00012 -0.00131 0.00111 -0.00020 3.12909 D4 -0.01534 0.00011 -0.00204 0.00190 -0.00014 -0.01548 D5 0.00639 -0.00004 -0.00105 0.00041 -0.00063 0.00576 D6 -3.13489 -0.00005 -0.00075 -0.00006 -0.00082 -3.13571 D7 -3.13243 -0.00008 0.00061 -0.00064 -0.00002 -3.13245 D8 0.00947 -0.00009 0.00091 -0.00111 -0.00021 0.00927 D9 0.08239 -0.00021 -0.01430 -0.00632 -0.02063 0.06177 D10 2.21892 -0.00011 -0.01510 -0.00729 -0.02241 2.19651 D11 -2.04159 -0.00008 -0.01695 -0.00714 -0.02408 -2.06566 D12 -3.06185 -0.00017 -0.01590 -0.00531 -0.02121 -3.08307 D13 -0.92533 -0.00007 -0.01669 -0.00628 -0.02299 -0.94832 D14 1.09735 -0.00004 -0.01854 -0.00614 -0.02466 1.07269 D15 0.00577 -0.00006 -0.00011 0.00014 0.00003 0.00580 D16 -3.13560 -0.00008 0.00029 -0.00007 0.00021 -3.13539 D17 -3.13249 -0.00005 0.00069 -0.00073 -0.00004 -3.13254 D18 0.00932 -0.00007 0.00108 -0.00095 0.00014 0.00946 D19 -0.05993 0.00004 0.01731 0.00354 0.02085 -0.03908 D20 2.06732 0.00000 0.01574 0.00392 0.01965 2.08697 D21 -2.19073 -0.00003 0.01654 0.00425 0.02081 -2.16992 D22 3.07847 0.00003 0.01654 0.00438 0.02092 3.09940 D23 -1.07746 -0.00001 0.01498 0.00475 0.01972 -1.05774 D24 0.94767 -0.00004 0.01578 0.00508 0.02088 0.96855 D25 0.00147 0.00000 0.00088 -0.00101 -0.00013 0.00134 D26 -3.14006 -0.00002 0.00104 -0.00033 0.00071 -3.13935 D27 -3.14035 0.00002 0.00049 -0.00080 -0.00031 -3.14066 D28 0.00131 0.00000 0.00065 -0.00012 0.00053 0.00184 D29 -0.00484 0.00004 -0.00175 0.00159 -0.00016 -0.00500 D30 3.13514 0.00005 -0.00157 0.00090 -0.00067 3.13447 D31 3.13669 0.00006 -0.00191 0.00091 -0.00100 3.13569 D32 -0.00651 0.00007 -0.00173 0.00021 -0.00152 -0.00803 D33 0.00084 -0.00002 0.00182 -0.00128 0.00054 0.00138 D34 -3.14106 -0.00001 0.00153 -0.00081 0.00072 -3.14034 D35 -3.13915 -0.00003 0.00164 -0.00059 0.00105 -3.13810 D36 0.00214 -0.00002 0.00135 -0.00012 0.00123 0.00337 D37 2.08484 -0.00015 -0.02088 -0.00783 -0.02872 2.05612 D38 -0.03567 -0.00001 -0.02398 -0.00732 -0.03131 -0.06698 D39 -2.07488 -0.00004 -0.02170 -0.00764 -0.02937 -2.10425 D40 -1.89703 -0.00026 -0.02067 -0.00692 -0.02756 -1.92459 D41 2.26564 -0.00013 -0.02377 -0.00641 -0.03015 2.23549 D42 0.22643 -0.00016 -0.02149 -0.00673 -0.02820 0.19822 D43 0.09478 -0.00014 -0.02244 -0.00634 -0.02878 0.06600 D44 -2.02573 -0.00001 -0.02554 -0.00584 -0.03137 -2.05710 D45 2.21824 -0.00004 -0.02326 -0.00615 -0.02942 2.18882 D46 1.89356 -0.00008 0.02091 0.00775 0.02866 1.92222 D47 -0.24106 0.00020 0.01963 0.00974 0.02938 -0.21168 D48 -2.27758 0.00003 0.02392 0.00886 0.03276 -2.24482 D49 -0.10238 0.00020 0.02142 0.00729 0.02871 -0.07367 D50 -2.23700 0.00048 0.02014 0.00928 0.02943 -2.20757 D51 2.00967 0.00030 0.02443 0.00840 0.03281 2.04248 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.074268 0.001800 NO RMS Displacement 0.017800 0.001200 NO Predicted change in Energy=-1.081107D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.890284 -1.277595 0.026706 2 6 0 -5.472174 -1.242247 0.091106 3 6 0 -4.799862 -0.024050 0.033834 4 6 0 -5.536185 1.164558 -0.080696 5 6 0 -6.929795 1.130547 -0.135396 6 6 0 -7.614070 -0.092947 -0.082669 7 1 0 -3.712816 0.008560 0.076952 8 1 0 -5.011407 2.118076 -0.127720 9 1 0 -7.495401 2.058023 -0.217657 10 1 0 -8.701388 -0.113222 -0.126941 11 16 0 -6.132768 -3.751658 0.318273 12 8 0 -6.045557 -4.651857 -0.811324 13 8 0 -6.196125 -4.304961 1.652676 14 6 0 -4.803420 -2.567454 0.223561 15 1 0 -4.122760 -2.772376 -0.627862 16 1 0 -4.140952 -2.604622 1.112647 17 6 0 -7.499182 -2.636453 0.080363 18 1 0 -8.258281 -2.723918 0.885882 19 1 0 -8.068910 -2.859917 -0.845233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420012 0.000000 3 C 2.437476 1.392583 0.000000 4 C 2.794500 2.413778 1.402882 0.000000 5 C 2.413915 2.793943 2.428652 1.395098 0.000000 6 C 1.392559 2.436967 2.817461 2.428771 1.402836 7 H 3.428268 2.158717 1.088389 2.164684 3.413634 8 H 3.883891 3.398818 2.158599 1.089403 2.157658 9 H 3.398857 3.883370 3.415290 2.157676 1.089444 10 H 2.158580 3.427837 3.905856 3.413703 2.164619 11 S 2.603810 2.604828 3.968955 4.968326 4.967594 12 O 3.577919 3.573316 4.866482 5.884213 5.888544 13 O 3.505792 3.513235 4.785018 5.775442 5.768901 14 C 2.461196 1.490284 2.550473 3.815420 4.280833 15 H 3.212790 2.163129 2.906821 4.218603 4.832678 16 H 3.240231 2.161426 2.873561 4.192548 4.825634 17 C 1.490010 2.460221 3.756747 4.281002 3.815893 18 H 2.168283 3.254138 4.469445 4.843999 4.202950 19 H 2.157122 3.199472 4.416058 4.816181 4.210136 6 7 8 9 10 6 C 0.000000 7 H 3.905837 0.000000 8 H 3.415334 2.485615 0.000000 9 H 2.158466 4.312196 2.486347 0.000000 10 H 1.088408 4.994222 4.312152 2.485345 0.000000 11 S 3.967515 4.478129 5.992506 5.991359 4.475962 12 O 4.875944 5.286795 6.882497 6.890354 5.302926 13 O 4.771064 5.220746 6.769694 6.758241 5.197504 14 C 3.757221 2.801206 4.703280 5.369960 4.619552 15 H 4.434616 2.898003 4.995633 5.905568 5.318445 16 H 4.449701 2.843358 4.959846 5.895956 5.342399 17 C 2.551314 4.618730 5.370090 4.703927 2.802671 18 H 2.876649 5.364891 5.917304 4.966563 2.835117 19 H 2.905943 5.296615 5.885878 4.990881 2.908660 11 12 13 14 15 11 S 0.000000 12 O 1.447050 0.000000 13 O 1.445956 2.492851 0.000000 14 C 1.782828 2.637921 2.645927 0.000000 15 H 2.427817 2.695042 3.442166 1.109149 0.000000 16 H 2.431882 3.394165 2.721492 1.109378 1.748668 17 C 1.779711 2.640073 2.637052 2.700444 3.452576 18 H 2.428217 3.390222 2.709272 3.521252 4.404123 19 H 2.428496 2.702991 3.440207 3.448373 3.953101 16 17 18 19 16 H 0.000000 17 C 3.513450 0.000000 18 H 4.125295 1.110290 0.000000 19 H 4.396285 1.109618 1.746744 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 -0.697438 -0.709731 -0.029510 2 6 0 -0.698502 0.710270 -0.024208 3 6 0 -1.903281 1.408441 -0.005394 4 6 0 -3.111917 0.696510 0.015312 5 6 0 -3.110846 -0.698584 0.018712 6 6 0 -1.901429 -1.409019 -0.004563 7 1 0 -1.910132 2.496807 -0.007072 8 1 0 -4.055152 1.241439 0.027918 9 1 0 -4.053150 -1.244870 0.041552 10 1 0 -1.906968 -2.497412 -0.002956 11 16 0 1.807363 0.000126 0.014123 12 8 0 2.607146 0.018684 -1.191678 13 8 0 2.473591 -0.020694 1.297281 14 6 0 0.646390 1.352203 -0.035915 15 1 0 0.789896 1.991690 -0.930719 16 1 0 0.774304 2.050097 0.816904 17 6 0 0.648396 -1.348064 -0.066829 18 1 0 0.790521 -2.074779 0.760472 19 1 0 0.778747 -1.961056 -0.982526 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5252048 0.6762673 0.6003780 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9561217452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000324 -0.001447 -0.000065 Ang= -0.17 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) = -0.101554025970 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9971 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 0.000457763 -0.000007557 0.000036838 2 6 -0.000124048 -0.000209427 -0.000185748 3 6 0.000018560 0.000397769 -0.000031954 4 6 0.000329599 -0.000112016 -0.000129879 5 6 -0.000330236 -0.000048492 0.000168664 6 6 -0.000179422 0.000278981 -0.000091851 7 1 0.000025597 -0.000032113 0.000096821 8 1 -0.000053432 0.000038654 0.000110114 9 1 0.000065123 0.000017657 -0.000137968 10 1 -0.000027888 -0.000030962 -0.000050170 11 16 0.000703054 0.000900660 -0.000944463 12 8 -0.000160895 0.000142066 0.000481731 13 8 0.000375407 -0.000221222 -0.000140764 14 6 -0.001290419 -0.001140633 0.000774809 15 1 0.000127782 0.000199432 -0.000302153 16 1 -0.000074836 0.000025178 0.000146398 17 6 -0.000272342 -0.000570911 0.000525069 18 1 0.000514614 0.000602383 0.000032876 19 1 -0.000103982 -0.000229446 -0.000358370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001290419 RMS 0.000393799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001240378 RMS 0.000207751 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 10 11 12 13 14 15 DE= -5.63D-05 DEPred=-1.08D-05 R= 5.21D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.4000D+00 4.1377D-01 Trust test= 5.21D+00 RLast= 1.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00143 0.00695 0.01744 0.01808 0.02086 Eigenvalues --- 0.02128 0.02148 0.02188 0.02240 0.02252 Eigenvalues --- 0.03454 0.05842 0.07114 0.07679 0.08129 Eigenvalues --- 0.08231 0.09822 0.09988 0.10980 0.12480 Eigenvalues --- 0.14197 0.16000 0.16000 0.16004 0.16083 Eigenvalues --- 0.19073 0.22000 0.22620 0.24097 0.24701 Eigenvalues --- 0.27297 0.32981 0.33655 0.33713 0.33805 Eigenvalues --- 0.33886 0.35363 0.36209 0.37059 0.37245 Eigenvalues --- 0.37613 0.38479 0.40904 0.41949 0.44102 Eigenvalues --- 0.46423 0.47252 0.47715 0.56615 0.65684 Eigenvalues --- 1.13962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-9.32776015D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.98559 -4.82582 0.82110 1.61090 -0.59177 Iteration 1 RMS(Cart)= 0.03410790 RMS(Int)= 0.00058646 Iteration 2 RMS(Cart)= 0.00073550 RMS(Int)= 0.00011760 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00011760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68343 -0.00033 0.00025 -0.00079 -0.00055 2.68288 R2 2.63155 0.00029 -0.00026 0.00070 0.00040 2.63196 R3 2.81571 0.00007 -0.00045 0.00081 0.00032 2.81603 R4 2.63160 0.00030 -0.00010 0.00050 0.00037 2.63197 R5 2.81623 0.00005 -0.00125 0.00052 -0.00064 2.81559 R6 2.65106 -0.00006 -0.00059 0.00059 0.00003 2.65109 R7 2.05676 0.00003 0.00007 0.00005 0.00013 2.05689 R8 2.63635 0.00026 -0.00035 0.00063 0.00034 2.63669 R9 2.05867 0.00000 -0.00029 0.00032 0.00004 2.05871 R10 2.65098 -0.00005 -0.00064 0.00070 0.00008 2.65106 R11 2.05875 -0.00001 -0.00030 0.00030 -0.00001 2.05874 R12 2.05679 0.00003 0.00018 -0.00004 0.00015 2.05694 R13 2.73453 -0.00047 -0.00131 0.00071 -0.00060 2.73393 R14 2.73246 -0.00006 -0.00031 0.00097 0.00066 2.73312 R15 3.36906 -0.00124 0.00230 -0.00165 0.00066 3.36972 R16 3.36317 -0.00011 -0.00139 -0.00095 -0.00242 3.36075 R17 2.09599 0.00027 0.00088 -0.00038 0.00051 2.09649 R18 2.09642 0.00007 -0.00139 0.00112 -0.00026 2.09616 R19 2.09814 -0.00038 -0.00049 0.00034 -0.00015 2.09800 R20 2.09687 0.00040 0.00066 0.00001 0.00067 2.09755 A1 2.09606 0.00014 0.00010 0.00015 0.00030 2.09636 A2 2.01438 -0.00016 0.00112 -0.00023 0.00053 2.01491 A3 2.17274 0.00002 -0.00122 0.00008 -0.00083 2.17192 A4 2.09676 -0.00003 -0.00035 0.00007 -0.00028 2.09648 A5 2.01533 -0.00015 0.00022 -0.00008 -0.00009 2.01524 A6 2.17109 0.00019 0.00014 0.00000 0.00038 2.17147 A7 2.08418 -0.00002 0.00016 0.00015 0.00024 2.08442 A8 2.10222 -0.00003 0.00028 -0.00059 -0.00027 2.10195 A9 2.09678 0.00005 -0.00044 0.00043 0.00003 2.09681 A10 2.10232 0.00002 0.00015 -0.00020 -0.00003 2.10229 A11 2.08549 0.00005 -0.00059 0.00072 0.00012 2.08561 A12 2.09537 -0.00007 0.00044 -0.00052 -0.00008 2.09529 A13 2.10255 -0.00002 0.00000 -0.00022 -0.00020 2.10235 A14 2.09534 -0.00005 0.00049 -0.00054 -0.00005 2.09529 A15 2.08529 0.00008 -0.00049 0.00076 0.00026 2.08555 A16 2.08446 -0.00008 0.00007 0.00002 0.00001 2.08447 A17 2.10201 0.00001 0.00041 -0.00045 0.00000 2.10201 A18 2.09672 0.00007 -0.00049 0.00043 -0.00001 2.09670 A19 2.07715 -0.00025 0.00080 -0.00163 -0.00093 2.07622 A20 1.90371 0.00045 0.00171 -0.00012 0.00172 1.90544 A21 1.91332 -0.00036 -0.00264 -0.00066 -0.00312 1.91020 A22 1.90658 0.00032 0.00052 0.00058 0.00120 1.90777 A23 1.72052 -0.00003 0.00083 0.00045 0.00074 1.72126 A24 1.83462 0.00032 0.00092 0.00028 0.00084 1.83546 A25 1.95136 -0.00036 0.00062 -0.00090 -0.00019 1.95117 A26 1.94872 -0.00001 0.00043 -0.00091 -0.00036 1.94836 A27 1.95589 0.00007 -0.00119 0.00146 0.00036 1.95624 A28 1.96106 -0.00016 -0.00137 -0.00035 -0.00162 1.95944 A29 1.81579 0.00012 0.00057 0.00037 0.00090 1.81670 A30 1.83644 0.00003 0.00182 0.00009 0.00131 1.83775 A31 1.95774 -0.00045 -0.00768 0.00019 -0.00732 1.95042 A32 1.94276 0.00012 0.00535 -0.00111 0.00445 1.94720 A33 1.95905 0.00029 0.00110 -0.00044 0.00083 1.95988 A34 1.96008 -0.00022 -0.00061 -0.00013 -0.00057 1.95951 A35 1.81139 0.00021 -0.00009 0.00134 0.00119 1.81258 A36 3.98372 0.00007 0.00132 -0.00105 0.00026 3.98399 A37 4.07473 0.00005 0.00058 -0.00171 -0.00135 4.07338 D1 -0.00942 0.00009 0.00777 -0.00124 0.00653 -0.00289 D2 3.12920 0.00009 0.00926 -0.00106 0.00821 3.13741 D3 3.12909 0.00014 0.00990 -0.00091 0.00900 3.13809 D4 -0.01548 0.00014 0.01140 -0.00073 0.01068 -0.00480 D5 0.00576 -0.00005 -0.00430 0.00015 -0.00415 0.00161 D6 -3.13571 -0.00005 -0.00570 0.00165 -0.00405 -3.13976 D7 -3.13245 -0.00010 -0.00664 -0.00021 -0.00686 -3.13931 D8 0.00927 -0.00010 -0.00805 0.00129 -0.00676 0.00251 D9 0.06177 -0.00020 -0.04438 -0.00327 -0.04765 0.01412 D10 2.19651 -0.00009 -0.04631 -0.00363 -0.05001 2.14650 D11 -2.06566 -0.00003 -0.04781 -0.00254 -0.05030 -2.11597 D12 -3.08307 -0.00015 -0.04214 -0.00293 -0.04505 -3.12812 D13 -0.94832 -0.00004 -0.04407 -0.00329 -0.04741 -0.99574 D14 1.07269 0.00002 -0.04556 -0.00220 -0.04771 1.02498 D15 0.00580 -0.00007 -0.00481 0.00072 -0.00409 0.00171 D16 -3.13539 -0.00008 -0.00583 0.00160 -0.00423 -3.13962 D17 -3.13254 -0.00007 -0.00645 0.00053 -0.00593 -3.13847 D18 0.00946 -0.00008 -0.00747 0.00141 -0.00607 0.00339 D19 -0.03908 -0.00001 0.02766 0.00432 0.03199 -0.00709 D20 2.08697 0.00007 0.02711 0.00578 0.03286 2.11983 D21 -2.16992 -0.00002 0.02851 0.00508 0.03363 -2.13629 D22 3.09940 -0.00002 0.02923 0.00451 0.03375 3.13315 D23 -1.05774 0.00007 0.02868 0.00596 0.03462 -1.02313 D24 0.96855 -0.00002 0.03008 0.00527 0.03539 1.00394 D25 0.00134 0.00000 -0.00149 0.00087 -0.00063 0.00071 D26 -3.13935 -0.00002 -0.00105 -0.00032 -0.00137 -3.14072 D27 -3.14066 0.00002 -0.00048 -0.00001 -0.00049 -3.14114 D28 0.00184 -0.00001 -0.00003 -0.00119 -0.00123 0.00061 D29 -0.00500 0.00004 0.00497 -0.00197 0.00300 -0.00199 D30 3.13447 0.00007 0.00541 -0.00075 0.00466 3.13912 D31 3.13569 0.00007 0.00452 -0.00077 0.00375 3.13944 D32 -0.00803 0.00010 0.00496 0.00045 0.00540 -0.00263 D33 0.00138 -0.00002 -0.00201 0.00145 -0.00057 0.00081 D34 -3.14034 -0.00002 -0.00062 -0.00005 -0.00067 -3.14101 D35 -3.13810 -0.00004 -0.00245 0.00024 -0.00221 -3.14031 D36 0.00337 -0.00004 -0.00105 -0.00126 -0.00231 0.00105 D37 2.05612 -0.00007 -0.04748 -0.00328 -0.05084 2.00528 D38 -0.06698 0.00013 -0.04812 -0.00319 -0.05135 -0.11834 D39 -2.10425 0.00004 -0.04717 -0.00440 -0.05166 -2.15591 D40 -1.92459 -0.00032 -0.04717 -0.00604 -0.05316 -1.97775 D41 2.23549 -0.00012 -0.04781 -0.00596 -0.05367 2.18182 D42 0.19822 -0.00021 -0.04685 -0.00717 -0.05398 0.14424 D43 0.06600 -0.00009 -0.04706 -0.00541 -0.05250 0.01350 D44 -2.05710 0.00010 -0.04770 -0.00533 -0.05301 -2.11012 D45 2.18882 0.00001 -0.04675 -0.00654 -0.05332 2.13549 D46 1.92222 -0.00014 0.05038 0.00472 0.05507 1.97729 D47 -0.21168 0.00022 0.05797 0.00468 0.06271 -0.14897 D48 -2.24482 -0.00010 0.05776 0.00335 0.06103 -2.18379 D49 -0.07367 0.00016 0.05277 0.00506 0.05780 -0.01587 D50 -2.20757 0.00052 0.06036 0.00502 0.06544 -2.14213 D51 2.04248 0.00020 0.06015 0.00369 0.06376 2.10624 Item Value Threshold Converged? Maximum Force 0.001240 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.133207 0.001800 NO RMS Displacement 0.034090 0.001200 NO Predicted change in Energy=-6.330812D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.890029 -1.276947 0.034301 2 6 0 -5.472359 -1.241371 0.101783 3 6 0 -4.799922 -0.023402 0.036842 4 6 0 -5.535562 1.164026 -0.093417 5 6 0 -6.928965 1.129302 -0.156835 6 6 0 -7.613401 -0.093654 -0.093618 7 1 0 -3.713090 0.009663 0.086251 8 1 0 -5.010678 2.117265 -0.145141 9 1 0 -7.493848 2.055594 -0.255684 10 1 0 -8.700511 -0.114661 -0.144122 11 16 0 -6.131824 -3.755387 0.287498 12 8 0 -6.048863 -4.603243 -0.881814 13 8 0 -6.184606 -4.369870 1.595712 14 6 0 -4.804342 -2.565603 0.243577 15 1 0 -4.096448 -2.760981 -0.587999 16 1 0 -4.170933 -2.608777 1.153159 17 6 0 -7.500707 -2.634207 0.108819 18 1 0 -8.223314 -2.714723 0.947822 19 1 0 -8.111937 -2.856538 -0.790630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419721 0.000000 3 C 2.437197 1.392780 0.000000 4 C 2.794502 2.414131 1.402896 0.000000 5 C 2.414143 2.794400 2.428798 1.395277 0.000000 6 C 1.392773 2.437109 2.817378 2.428821 1.402879 7 H 3.427974 2.158785 1.088457 2.164773 3.413874 8 H 3.883920 3.399199 2.158701 1.089424 2.157784 9 H 3.399194 3.883835 3.415411 2.157802 1.089441 10 H 2.158840 3.427960 3.905851 3.413871 2.164713 11 S 2.604159 2.605698 3.970454 4.970035 4.969210 12 O 3.551207 3.549931 4.835156 5.843496 5.844848 13 O 3.535788 3.539298 4.820707 5.822235 5.819483 14 C 2.460593 1.489947 2.550597 3.815544 4.280966 15 H 3.223927 2.162902 2.894762 4.209672 4.831496 16 H 3.227863 2.160764 2.885474 4.201215 4.826599 17 C 1.490179 2.460537 3.757090 4.281269 3.815948 18 H 2.163185 3.233312 4.448900 4.832482 4.203824 19 H 2.160712 3.220643 4.436307 4.825842 4.205715 6 7 8 9 10 6 C 0.000000 7 H 3.905824 0.000000 8 H 3.415404 2.485813 0.000000 9 H 2.158662 4.312411 2.486394 0.000000 10 H 1.088485 4.994287 4.312350 2.485656 0.000000 11 S 3.968452 4.479550 5.994346 5.993133 4.476531 12 O 4.837916 5.260408 6.840011 6.842524 5.265244 13 O 4.814699 5.250446 6.818475 6.813837 5.240573 14 C 3.757000 2.801352 4.703502 5.370118 4.619260 15 H 4.441622 2.877159 4.982894 5.903571 5.328924 16 H 4.441946 2.864287 4.972548 5.897708 5.331100 17 C 2.551096 4.619156 5.370403 4.703949 2.802073 18 H 2.885584 5.339168 5.904550 4.973577 2.860136 19 H 2.892732 5.322958 5.896879 4.979683 2.877896 11 12 13 14 15 11 S 0.000000 12 O 1.446732 0.000000 13 O 1.446306 2.492193 0.000000 14 C 1.783178 2.639568 2.643630 0.000000 15 H 2.428599 2.700404 3.423087 1.109417 0.000000 16 H 2.430880 3.412570 2.711491 1.109238 1.749384 17 C 1.778430 2.639377 2.637329 2.700603 3.477155 18 H 2.427620 3.412083 2.704737 3.493933 4.403625 19 H 2.427166 2.704730 3.420440 3.477702 4.021733 16 17 18 19 16 H 0.000000 17 C 3.489799 0.000000 18 H 4.058964 1.110211 0.000000 19 H 4.401274 1.109973 1.747779 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 -0.697917 -0.709328 -0.007048 2 6 0 -0.698926 0.710391 -0.004758 3 6 0 -1.904150 1.408428 -0.000578 4 6 0 -3.113004 0.696548 0.003426 5 6 0 -3.112011 -0.698728 0.004091 6 6 0 -1.902208 -1.408949 -0.001644 7 1 0 -1.910887 2.496865 -0.000657 8 1 0 -4.056372 1.241429 0.005871 9 1 0 -4.054603 -1.244962 0.009537 10 1 0 -1.907580 -2.497421 -0.001642 11 16 0 1.807904 -0.000525 0.003187 12 8 0 2.556087 0.008018 -1.235031 13 8 0 2.528870 -0.007957 1.256963 14 6 0 0.645818 1.351957 -0.005389 15 1 0 0.785003 2.015921 -0.883218 16 1 0 0.778062 2.025293 0.866127 17 6 0 0.648133 -1.348623 -0.016201 18 1 0 0.784136 -2.033621 0.846847 19 1 0 0.781704 -2.005773 -0.900709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5262176 0.6758579 0.5999982 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9380626406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002267 -0.002673 -0.000021 Ang= 0.40 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) = -0.101631563019 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 0.9971 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 0.000267647 0.000103723 0.000002997 2 6 -0.000127525 0.000021296 -0.000089255 3 6 -0.000000640 0.000395284 -0.000057273 4 6 0.000265291 -0.000209345 0.000005569 5 6 -0.000254801 -0.000197731 0.000029865 6 6 -0.000086385 0.000326352 -0.000028332 7 1 -0.000006228 -0.000030541 0.000030543 8 1 -0.000054285 0.000012829 0.000034408 9 1 0.000060362 0.000002026 -0.000042990 10 1 0.000023320 -0.000031766 -0.000015142 11 16 0.001357143 0.000736509 -0.000289926 12 8 -0.000156941 0.000057128 0.000342773 13 8 0.000143803 -0.000068262 -0.000149040 14 6 -0.001255440 -0.001344281 0.000245262 15 1 0.000053063 0.000210742 -0.000162935 16 1 0.000055272 0.000005431 0.000189878 17 6 -0.000552084 -0.000245060 0.000063252 18 1 0.000228459 0.000210183 0.000084974 19 1 0.000039969 0.000045481 -0.000194627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357143 RMS 0.000358984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001327666 RMS 0.000166508 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -7.75D-05 DEPred=-6.33D-06 R= 1.22D+01 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 2.4000D+00 7.8641D-01 Trust test= 1.22D+01 RLast= 2.62D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00129 0.00630 0.01735 0.01801 0.02086 Eigenvalues --- 0.02128 0.02143 0.02188 0.02218 0.02240 Eigenvalues --- 0.03379 0.05870 0.07114 0.07654 0.08112 Eigenvalues --- 0.08190 0.09786 0.10030 0.11041 0.12149 Eigenvalues --- 0.13018 0.16000 0.16000 0.16005 0.16046 Eigenvalues --- 0.18837 0.22000 0.22625 0.24112 0.24697 Eigenvalues --- 0.26095 0.32956 0.33654 0.33715 0.33805 Eigenvalues --- 0.33882 0.35363 0.36253 0.36931 0.37248 Eigenvalues --- 0.37444 0.38290 0.40293 0.41949 0.43915 Eigenvalues --- 0.46441 0.46885 0.47690 0.56588 0.60532 Eigenvalues --- 1.14386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.00186903D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51526 -0.94357 0.03877 0.77693 -0.38739 Iteration 1 RMS(Cart)= 0.00879359 RMS(Int)= 0.00004434 Iteration 2 RMS(Cart)= 0.00004817 RMS(Int)= 0.00002282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68288 -0.00020 -0.00047 -0.00010 -0.00058 2.68230 R2 2.63196 0.00014 0.00055 -0.00010 0.00045 2.63241 R3 2.81603 0.00008 0.00060 0.00017 0.00076 2.81679 R4 2.63197 0.00018 0.00052 0.00001 0.00053 2.63251 R5 2.81559 0.00020 0.00009 0.00039 0.00047 2.81607 R6 2.65109 -0.00020 -0.00018 -0.00060 -0.00078 2.65031 R7 2.05689 -0.00001 0.00004 -0.00006 -0.00001 2.05687 R8 2.63669 0.00015 0.00067 -0.00015 0.00051 2.63720 R9 2.05871 -0.00002 0.00006 -0.00010 -0.00004 2.05867 R10 2.65106 -0.00020 -0.00010 -0.00063 -0.00074 2.65032 R11 2.05874 -0.00003 0.00001 -0.00011 -0.00010 2.05865 R12 2.05694 -0.00002 0.00000 -0.00010 -0.00010 2.05684 R13 2.73393 -0.00032 -0.00038 -0.00024 -0.00062 2.73331 R14 2.73312 -0.00011 0.00011 0.00003 0.00015 2.73327 R15 3.36972 -0.00133 -0.00163 -0.00094 -0.00255 3.36717 R16 3.36075 0.00033 -0.00131 0.00039 -0.00091 3.35984 R17 2.09649 0.00012 0.00033 0.00011 0.00044 2.09693 R18 2.09616 0.00019 0.00054 0.00009 0.00063 2.09679 R19 2.09800 -0.00010 -0.00071 0.00028 -0.00043 2.09757 R20 2.09755 0.00013 0.00088 -0.00046 0.00043 2.09797 A1 2.09636 0.00009 0.00044 -0.00002 0.00042 2.09678 A2 2.01491 -0.00017 -0.00023 -0.00007 -0.00027 2.01464 A3 2.17192 0.00008 -0.00021 0.00008 -0.00015 2.17176 A4 2.09648 -0.00003 -0.00013 0.00006 -0.00009 2.09639 A5 2.01524 -0.00007 -0.00064 0.00002 -0.00056 2.01467 A6 2.17147 0.00010 0.00077 -0.00008 0.00065 2.17212 A7 2.08442 -0.00005 -0.00007 -0.00020 -0.00027 2.08415 A8 2.10195 -0.00001 -0.00025 0.00000 -0.00025 2.10170 A9 2.09681 0.00006 0.00032 0.00020 0.00052 2.09733 A10 2.10229 0.00005 0.00013 0.00013 0.00025 2.10254 A11 2.08561 0.00003 0.00029 0.00012 0.00040 2.08601 A12 2.09529 -0.00008 -0.00041 -0.00025 -0.00066 2.09463 A13 2.10235 0.00003 -0.00002 0.00018 0.00015 2.10250 A14 2.09529 -0.00007 -0.00040 -0.00025 -0.00064 2.09465 A15 2.08555 0.00004 0.00042 0.00006 0.00049 2.08603 A16 2.08447 -0.00009 -0.00032 -0.00015 -0.00047 2.08400 A17 2.10201 0.00001 -0.00001 -0.00009 -0.00010 2.10191 A18 2.09670 0.00008 0.00033 0.00024 0.00057 2.09727 A19 2.07622 -0.00017 -0.00144 0.00016 -0.00125 2.07496 A20 1.90544 0.00030 0.00200 0.00040 0.00237 1.90781 A21 1.91020 -0.00016 -0.00170 -0.00013 -0.00187 1.90833 A22 1.90777 0.00016 0.00163 -0.00009 0.00152 1.90929 A23 1.72126 0.00003 -0.00012 0.00020 0.00020 1.72146 A24 1.83546 0.00027 0.00057 0.00004 0.00072 1.83618 A25 1.95117 -0.00027 -0.00217 -0.00056 -0.00277 1.94841 A26 1.94836 -0.00005 0.00023 -0.00010 0.00010 1.94845 A27 1.95624 0.00007 0.00167 0.00017 0.00182 1.95806 A28 1.95944 -0.00011 -0.00119 0.00054 -0.00068 1.95876 A29 1.81670 0.00007 0.00081 -0.00010 0.00073 1.81742 A30 1.83775 -0.00006 0.00018 -0.00018 0.00007 1.83782 A31 1.95042 -0.00015 -0.00378 0.00023 -0.00357 1.94685 A32 1.94720 -0.00002 0.00094 -0.00064 0.00028 1.94748 A33 1.95988 0.00009 0.00145 -0.00084 0.00057 1.96045 A34 1.95951 0.00000 -0.00107 0.00088 -0.00019 1.95932 A35 1.81258 0.00014 0.00218 0.00054 0.00272 1.81531 A36 3.98399 -0.00002 0.00020 0.00007 0.00026 3.98425 A37 4.07338 0.00016 -0.00016 0.00072 0.00060 4.07399 D1 -0.00289 0.00003 0.00318 0.00002 0.00321 0.00033 D2 3.13741 0.00003 0.00411 0.00027 0.00439 -3.14139 D3 3.13809 0.00005 0.00487 -0.00060 0.00427 -3.14082 D4 -0.00480 0.00005 0.00579 -0.00036 0.00544 0.00065 D5 0.00161 -0.00001 -0.00171 0.00003 -0.00169 -0.00008 D6 -3.13976 -0.00002 -0.00158 -0.00047 -0.00206 3.14137 D7 -3.13931 -0.00003 -0.00355 0.00071 -0.00285 3.14103 D8 0.00251 -0.00004 -0.00343 0.00021 -0.00322 -0.00071 D9 0.01412 -0.00006 -0.01306 -0.00052 -0.01357 0.00055 D10 2.14650 -0.00007 -0.01336 -0.00153 -0.01487 2.13163 D11 -2.11597 -0.00001 -0.01243 -0.00112 -0.01355 -2.12952 D12 -3.12812 -0.00004 -0.01130 -0.00118 -0.01246 -3.14058 D13 -0.99574 -0.00005 -0.01159 -0.00218 -0.01376 -1.00950 D14 1.02498 0.00001 -0.01066 -0.00177 -0.01244 1.01254 D15 0.00171 -0.00002 -0.00210 0.00015 -0.00195 -0.00024 D16 -3.13962 -0.00003 -0.00229 0.00009 -0.00220 3.14136 D17 -3.13847 -0.00002 -0.00311 -0.00012 -0.00323 3.14149 D18 0.00339 -0.00003 -0.00330 -0.00018 -0.00349 -0.00010 D19 -0.00709 -0.00002 0.00456 0.00103 0.00559 -0.00149 D20 2.11983 0.00008 0.00573 0.00096 0.00669 2.12652 D21 -2.13629 -0.00003 0.00552 0.00041 0.00591 -2.13038 D22 3.13315 -0.00002 0.00553 0.00129 0.00682 3.13997 D23 -1.02313 0.00008 0.00670 0.00121 0.00792 -1.01520 D24 1.00394 -0.00003 0.00648 0.00066 0.00714 1.01108 D25 0.00071 0.00000 -0.00042 -0.00038 -0.00080 -0.00009 D26 -3.14072 -0.00001 -0.00116 0.00024 -0.00092 3.14155 D27 -3.14114 0.00000 -0.00023 -0.00032 -0.00055 3.14149 D28 0.00061 0.00000 -0.00096 0.00030 -0.00066 -0.00006 D29 -0.00199 0.00002 0.00190 0.00043 0.00233 0.00034 D30 3.13912 0.00002 0.00287 -0.00008 0.00279 -3.14127 D31 3.13944 0.00003 0.00264 -0.00019 0.00245 -3.14129 D32 -0.00263 0.00003 0.00361 -0.00070 0.00291 0.00028 D33 0.00081 -0.00002 -0.00081 -0.00026 -0.00106 -0.00025 D34 -3.14101 -0.00001 -0.00094 0.00024 -0.00070 3.14148 D35 -3.14031 -0.00002 -0.00177 0.00025 -0.00152 3.14136 D36 0.00105 -0.00001 -0.00190 0.00075 -0.00115 -0.00009 D37 2.00528 -0.00003 -0.01030 -0.00154 -0.01183 1.99344 D38 -0.11834 0.00009 -0.00897 -0.00099 -0.00996 -0.12829 D39 -2.15591 0.00002 -0.01033 -0.00133 -0.01164 -2.16755 D40 -1.97775 -0.00015 -0.01195 -0.00112 -0.01309 -1.99084 D41 2.18182 -0.00003 -0.01062 -0.00057 -0.01121 2.17061 D42 0.14424 -0.00010 -0.01198 -0.00091 -0.01289 0.13135 D43 0.01350 -0.00001 -0.01075 -0.00116 -0.01192 0.00157 D44 -2.11012 0.00011 -0.00942 -0.00061 -0.01005 -2.12016 D45 2.13549 0.00004 -0.01078 -0.00095 -0.01173 2.12377 D46 1.97729 -0.00007 0.01221 0.00091 0.01312 1.99041 D47 -0.14897 0.00010 0.01589 0.00123 0.01712 -0.13185 D48 -2.18379 -0.00014 0.01288 0.00052 0.01341 -2.17038 D49 -0.01587 0.00004 0.01362 0.00099 0.01461 -0.00125 D50 -2.14213 0.00021 0.01730 0.00131 0.01861 -2.12352 D51 2.10624 -0.00003 0.01429 0.00060 0.01490 2.12114 Item Value Threshold Converged? Maximum Force 0.001328 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.033136 0.001800 NO RMS Displacement 0.008793 0.001200 NO Predicted change in Energy=-3.235262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.889895 -1.276661 0.035852 2 6 0 -5.472609 -1.241147 0.104935 3 6 0 -4.799960 -0.022997 0.039525 4 6 0 -5.535435 1.163556 -0.095119 5 6 0 -6.928869 1.128467 -0.163426 6 6 0 -7.613443 -0.093846 -0.097980 7 1 0 -3.713289 0.010015 0.092238 8 1 0 -5.011187 2.117145 -0.146396 9 1 0 -7.492811 2.054608 -0.268307 10 1 0 -8.700336 -0.115529 -0.151619 11 16 0 -6.131362 -3.755882 0.279926 12 8 0 -6.052967 -4.591780 -0.897877 13 8 0 -6.178359 -4.385105 1.581424 14 6 0 -4.805433 -2.566025 0.247289 15 1 0 -4.092159 -2.756038 -0.581238 16 1 0 -4.177671 -2.611920 1.161049 17 6 0 -7.500870 -2.633857 0.116804 18 1 0 -8.212291 -2.710692 0.965356 19 1 0 -8.122392 -2.855826 -0.775934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419413 0.000000 3 C 2.437112 1.393063 0.000000 4 C 2.793988 2.413827 1.402484 0.000000 5 C 2.413684 2.794240 2.428850 1.395548 0.000000 6 C 1.393012 2.437343 2.817732 2.428824 1.402488 7 H 3.427760 2.158883 1.088449 2.164712 3.414125 8 H 3.883384 3.399147 2.158562 1.089402 2.157609 9 H 3.399025 3.883623 3.415062 2.157612 1.089389 10 H 2.158950 3.427981 3.906153 3.414066 2.164662 11 S 2.604128 2.605469 3.970498 4.969573 4.968847 12 O 3.544335 3.545305 4.829340 5.834051 5.833339 13 O 3.543657 3.544373 4.827570 5.831963 5.831573 14 C 2.460111 1.490198 2.551507 3.815746 4.280997 15 H 3.224389 2.161335 2.890647 4.205065 4.828133 16 H 3.225701 2.161310 2.889219 4.204248 4.828438 17 C 1.490579 2.460412 3.757323 4.281144 3.815861 18 H 2.160823 3.225794 4.441269 4.827003 4.202435 19 H 2.161437 3.225596 4.441672 4.828177 4.204076 6 7 8 9 10 6 C 0.000000 7 H 3.906171 0.000000 8 H 3.415049 2.486259 0.000000 9 H 2.158568 4.312208 2.485404 0.000000 10 H 1.088431 4.994583 4.312155 2.486207 0.000000 11 S 3.968613 4.479317 5.994079 5.992987 4.476385 12 O 4.827663 5.256514 6.830790 6.829640 5.253787 13 O 4.826466 5.254648 6.828390 6.827825 5.252912 14 C 3.757100 2.802285 4.704190 5.370111 4.618909 15 H 4.440748 2.871961 4.978113 5.899549 5.328428 16 H 4.441889 2.869242 4.976768 5.899974 5.330062 17 C 2.551561 4.619138 5.370271 4.704262 2.802275 18 H 2.887419 5.329691 5.898396 4.974702 2.867175 19 H 2.889150 5.329818 5.899691 4.976588 2.869323 11 12 13 14 15 11 S 0.000000 12 O 1.446406 0.000000 13 O 1.446384 2.491058 0.000000 14 C 1.781829 2.640347 2.640814 0.000000 15 H 2.428917 2.704621 3.418069 1.109649 0.000000 16 H 2.429389 3.416981 2.706225 1.109572 1.750327 17 C 1.777949 2.638079 2.638374 2.699446 3.481595 18 H 2.427448 3.416549 2.705564 3.484714 4.401079 19 H 2.426756 2.703872 3.416884 3.483273 4.036167 16 17 18 19 16 H 0.000000 17 C 3.483472 0.000000 18 H 4.040570 1.109984 0.000000 19 H 4.401389 1.110199 1.749640 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 -0.698273 -0.709075 -0.000697 2 6 0 -0.698972 0.710337 -0.000763 3 6 0 -1.904352 1.408680 0.000044 4 6 0 -3.112761 0.696846 0.000626 5 6 0 -3.111934 -0.698702 0.000291 6 6 0 -1.902647 -1.409052 -0.000218 7 1 0 -1.910671 2.497111 0.000216 8 1 0 -4.056408 1.241207 0.001302 9 1 0 -4.054911 -1.244196 0.000445 10 1 0 -1.907697 -2.497471 -0.000370 11 16 0 1.807628 -0.000595 0.000399 12 8 0 2.544085 -0.000252 -1.244479 13 8 0 2.541838 0.000498 1.246578 14 6 0 0.646501 1.350957 -0.001563 15 1 0 0.781463 2.018109 -0.877927 16 1 0 0.781051 2.021209 0.872397 17 6 0 0.648195 -1.348489 -0.000567 18 1 0 0.780804 -2.019361 0.873738 19 1 0 0.782401 -2.018058 -0.875900 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273183 0.6758406 0.5999862 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9519680440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001571 -0.000633 0.000030 Ang= 0.19 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) = -0.101641896434 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9971 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 0.000121723 -0.000021707 0.000009092 2 6 -0.000109861 0.000033078 -0.000009544 3 6 0.000048680 0.000083565 -0.000009702 4 6 0.000127023 -0.000028627 0.000001334 5 6 -0.000120351 -0.000032796 0.000000125 6 6 -0.000046226 0.000102742 -0.000030102 7 1 -0.000001403 -0.000018246 0.000000196 8 1 -0.000011964 0.000021122 -0.000004501 9 1 0.000009127 0.000024462 0.000004335 10 1 -0.000000047 -0.000020845 0.000006910 11 16 0.001156750 0.000281449 0.000049314 12 8 -0.000031232 -0.000039089 0.000007477 13 8 -0.000020507 -0.000013195 -0.000013605 14 6 -0.000740175 -0.000734987 0.000021861 15 1 0.000050299 0.000048174 -0.000042272 16 1 0.000034660 0.000029112 0.000059833 17 6 -0.000529503 0.000239166 -0.000123611 18 1 0.000015309 -0.000016342 0.000075100 19 1 0.000047697 0.000062964 -0.000002240 ------------------------------------------------------------------- Cartesian Forces: Max 0.001156750 RMS 0.000228474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000819675 RMS 0.000101492 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= -1.03D-05 DEPred=-3.24D-06 R= 3.19D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 2.4000D+00 1.9524D-01 Trust test= 3.19D+00 RLast= 6.51D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00148 0.00609 0.01741 0.01799 0.02085 Eigenvalues --- 0.02114 0.02136 0.02188 0.02198 0.02240 Eigenvalues --- 0.03318 0.05836 0.07094 0.07494 0.07675 Eigenvalues --- 0.08125 0.09203 0.09844 0.10343 0.11459 Eigenvalues --- 0.13006 0.15835 0.16000 0.16000 0.16008 Eigenvalues --- 0.18230 0.22000 0.22192 0.23584 0.24114 Eigenvalues --- 0.24713 0.32649 0.33654 0.33719 0.33804 Eigenvalues --- 0.33882 0.35197 0.35662 0.36815 0.37053 Eigenvalues --- 0.37255 0.38212 0.39598 0.41951 0.42201 Eigenvalues --- 0.44877 0.46467 0.47678 0.55714 0.56815 Eigenvalues --- 1.03511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.30913179D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47333 -0.57403 0.02505 0.19410 -0.11844 Iteration 1 RMS(Cart)= 0.00076483 RMS(Int)= 0.00001340 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68230 -0.00008 -0.00022 -0.00013 -0.00035 2.68195 R2 2.63241 0.00008 0.00012 0.00019 0.00031 2.63273 R3 2.81679 0.00000 0.00028 0.00000 0.00029 2.81707 R4 2.63251 0.00007 0.00016 0.00011 0.00027 2.63278 R5 2.81607 0.00012 0.00029 0.00006 0.00033 2.81640 R6 2.65031 0.00000 -0.00035 0.00018 -0.00018 2.65013 R7 2.05687 0.00000 -0.00003 0.00002 -0.00001 2.05686 R8 2.63720 0.00012 0.00013 0.00031 0.00043 2.63763 R9 2.05867 0.00001 -0.00003 0.00008 0.00005 2.05873 R10 2.65032 -0.00001 -0.00034 0.00019 -0.00015 2.65017 R11 2.05865 0.00002 -0.00005 0.00010 0.00006 2.05870 R12 2.05684 0.00000 -0.00008 0.00005 -0.00002 2.05681 R13 2.73331 0.00001 -0.00016 0.00022 0.00006 2.73337 R14 2.73327 -0.00001 0.00003 0.00005 0.00007 2.73334 R15 3.36717 -0.00082 -0.00110 -0.00071 -0.00181 3.36536 R16 3.35984 0.00054 -0.00015 0.00049 0.00035 3.36018 R17 2.09693 0.00006 0.00003 0.00021 0.00024 2.09717 R18 2.09679 0.00007 0.00038 -0.00004 0.00034 2.09712 R19 2.09757 0.00005 -0.00009 0.00016 0.00007 2.09764 R20 2.09797 -0.00004 0.00006 -0.00019 -0.00014 2.09783 A1 2.09678 0.00003 0.00014 -0.00003 0.00010 2.09688 A2 2.01464 -0.00008 -0.00018 -0.00003 -0.00017 2.01447 A3 2.17176 0.00005 0.00004 0.00006 0.00007 2.17183 A4 2.09639 0.00001 -0.00001 0.00012 0.00011 2.09650 A5 2.01467 0.00002 -0.00019 -0.00001 -0.00018 2.01450 A6 2.17212 -0.00003 0.00020 -0.00011 0.00006 2.17218 A7 2.08415 -0.00001 -0.00014 -0.00001 -0.00014 2.08401 A8 2.10170 -0.00001 -0.00008 -0.00009 -0.00017 2.10154 A9 2.09733 0.00002 0.00021 0.00010 0.00031 2.09764 A10 2.10254 0.00000 0.00011 -0.00006 0.00004 2.10259 A11 2.08601 0.00002 0.00017 0.00010 0.00027 2.08628 A12 2.09463 -0.00002 -0.00027 -0.00004 -0.00031 2.09432 A13 2.10250 -0.00001 0.00009 -0.00005 0.00003 2.10254 A14 2.09465 -0.00002 -0.00027 -0.00004 -0.00031 2.09434 A15 2.08603 0.00002 0.00018 0.00009 0.00027 2.08631 A16 2.08400 -0.00002 -0.00020 0.00003 -0.00015 2.08385 A17 2.10191 -0.00001 -0.00004 -0.00013 -0.00018 2.10173 A18 2.09727 0.00003 0.00024 0.00010 0.00034 2.09761 A19 2.07496 -0.00003 -0.00051 0.00002 -0.00048 2.07448 A20 1.90781 0.00004 0.00073 -0.00008 0.00064 1.90845 A21 1.90833 0.00000 -0.00027 0.00017 -0.00012 1.90821 A22 1.90929 -0.00001 0.00041 -0.00040 0.00001 1.90930 A23 1.72146 0.00001 0.00002 -0.00002 0.00006 1.72152 A24 1.83618 0.00015 0.00021 0.00017 0.00041 1.83660 A25 1.94841 -0.00008 -0.00099 -0.00014 -0.00114 1.94727 A26 1.94845 -0.00007 -0.00008 -0.00017 -0.00027 1.94818 A27 1.95806 0.00000 0.00081 -0.00001 0.00079 1.95885 A28 1.95876 -0.00002 -0.00019 0.00032 0.00013 1.95889 A29 1.81742 0.00002 0.00021 -0.00018 0.00004 1.81746 A30 1.83782 -0.00010 -0.00009 -0.00010 -0.00012 1.83770 A31 1.94685 0.00004 -0.00055 0.00009 -0.00048 1.94637 A32 1.94748 -0.00001 -0.00046 0.00004 -0.00044 1.94705 A33 1.96045 0.00000 0.00001 -0.00039 -0.00040 1.96005 A34 1.95932 0.00006 0.00011 0.00024 0.00032 1.95965 A35 1.81531 0.00002 0.00095 0.00013 0.00108 1.81639 A36 3.98425 -0.00004 -0.00009 -0.00038 -0.00047 3.98378 A37 4.07399 0.00005 0.00045 -0.00007 0.00040 4.07439 D1 0.00033 0.00000 0.00021 0.00003 0.00024 0.00057 D2 -3.14139 -0.00001 0.00046 0.00016 0.00061 -3.14078 D3 -3.14082 0.00000 0.00027 -0.00005 0.00022 -3.14060 D4 0.00065 -0.00001 0.00052 0.00007 0.00059 0.00124 D5 -0.00008 0.00000 -0.00003 -0.00022 -0.00025 -0.00033 D6 3.14137 0.00001 -0.00018 0.00012 -0.00006 3.14132 D7 3.14103 0.00000 -0.00009 -0.00013 -0.00023 3.14080 D8 -0.00071 0.00000 -0.00025 0.00022 -0.00003 -0.00074 D9 0.00055 0.00000 -0.00077 -0.00033 -0.00109 -0.00055 D10 2.13163 -0.00004 -0.00113 -0.00082 -0.00193 2.12970 D11 -2.12952 0.00001 -0.00058 -0.00058 -0.00116 -2.13068 D12 -3.14058 0.00000 -0.00070 -0.00041 -0.00112 3.14149 D13 -1.00950 -0.00004 -0.00106 -0.00090 -0.00196 -1.01145 D14 1.01254 0.00001 -0.00051 -0.00066 -0.00118 1.01136 D15 -0.00024 0.00000 -0.00008 -0.00003 -0.00011 -0.00035 D16 3.14136 0.00000 -0.00012 0.00000 -0.00013 3.14123 D17 3.14149 0.00001 -0.00035 -0.00017 -0.00052 3.14097 D18 -0.00010 0.00000 -0.00040 -0.00014 -0.00054 -0.00063 D19 -0.00149 0.00001 0.00001 0.00022 0.00023 -0.00126 D20 2.12652 0.00005 0.00057 0.00024 0.00081 2.12733 D21 -2.13038 -0.00002 0.00015 -0.00018 -0.00004 -2.13042 D22 3.13997 0.00000 0.00027 0.00035 0.00062 3.14059 D23 -1.01520 0.00004 0.00083 0.00037 0.00120 -1.01400 D24 1.01108 -0.00003 0.00041 -0.00005 0.00036 1.01143 D25 -0.00009 0.00000 -0.00024 0.00023 -0.00001 -0.00010 D26 3.14155 0.00000 -0.00018 -0.00001 -0.00019 3.14135 D27 3.14149 0.00000 -0.00019 0.00020 0.00001 3.14150 D28 -0.00006 0.00000 -0.00013 -0.00004 -0.00017 -0.00023 D29 0.00034 -0.00001 0.00043 -0.00043 0.00000 0.00034 D30 -3.14127 -0.00001 0.00043 -0.00031 0.00012 -3.14115 D31 -3.14129 0.00000 0.00037 -0.00018 0.00018 -3.14111 D32 0.00028 0.00000 0.00037 -0.00007 0.00030 0.00058 D33 -0.00025 0.00000 -0.00029 0.00042 0.00013 -0.00012 D34 3.14148 0.00000 -0.00014 0.00008 -0.00006 3.14142 D35 3.14136 0.00000 -0.00030 0.00031 0.00001 3.14137 D36 -0.00009 0.00000 -0.00014 -0.00004 -0.00018 -0.00027 D37 1.99344 0.00000 -0.00048 -0.00006 -0.00054 1.99290 D38 -0.12829 0.00001 0.00012 0.00000 0.00013 -0.12816 D39 -2.16755 0.00000 -0.00056 0.00002 -0.00053 -2.16808 D40 -1.99084 0.00000 -0.00079 0.00003 -0.00077 -1.99161 D41 2.17061 0.00000 -0.00018 0.00010 -0.00010 2.17051 D42 0.13135 0.00000 -0.00086 0.00011 -0.00076 0.13059 D43 0.00157 0.00000 -0.00041 -0.00036 -0.00077 0.00080 D44 -2.12016 0.00000 0.00019 -0.00029 -0.00010 -2.12026 D45 2.12377 0.00000 -0.00048 -0.00028 -0.00076 2.12301 D46 1.99041 0.00001 0.00051 0.00045 0.00096 1.99137 D47 -0.13185 0.00002 0.00123 0.00063 0.00186 -0.13000 D48 -2.17038 -0.00004 -0.00005 0.00057 0.00053 -2.16986 D49 -0.00125 0.00000 0.00066 0.00040 0.00106 -0.00019 D50 -2.12352 0.00002 0.00139 0.00058 0.00196 -2.12156 D51 2.12114 -0.00005 0.00010 0.00052 0.00063 2.12177 Item Value Threshold Converged? Maximum Force 0.000820 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.003352 0.001800 NO RMS Displacement 0.000765 0.001200 YES Predicted change in Energy=-8.752824D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.889997 -1.276577 0.035964 2 6 0 -5.472909 -1.241160 0.105318 3 6 0 -4.799949 -0.023020 0.039851 4 6 0 -5.535285 1.163456 -0.095257 5 6 0 -6.928927 1.128462 -0.163994 6 6 0 -7.613626 -0.093689 -0.098511 7 1 0 -3.713292 0.009626 0.092923 8 1 0 -5.011232 2.117191 -0.146429 9 1 0 -7.492483 2.054819 -0.269355 10 1 0 -8.700490 -0.115617 -0.152393 11 16 0 -6.130976 -3.755875 0.279302 12 8 0 -6.053145 -4.591417 -0.898832 13 8 0 -6.177545 -4.386161 1.580344 14 6 0 -4.805989 -2.566379 0.247537 15 1 0 -4.092178 -2.754920 -0.581035 16 1 0 -4.178374 -2.612333 1.161612 17 6 0 -7.500929 -2.633934 0.117336 18 1 0 -8.210944 -2.710596 0.967130 19 1 0 -8.123069 -2.855390 -0.775009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419226 0.000000 3 C 2.437155 1.393207 0.000000 4 C 2.793963 2.413773 1.402391 0.000000 5 C 2.413651 2.794213 2.428994 1.395775 0.000000 6 C 1.393178 2.437397 2.817964 2.428977 1.402410 7 H 3.427684 2.158905 1.088442 2.164808 3.414397 8 H 3.883386 3.399271 2.158667 1.089431 2.157649 9 H 3.399177 3.883624 3.415079 2.157652 1.089419 10 H 2.158979 3.427906 3.906374 3.414354 2.164787 11 S 2.604274 2.605209 3.970286 4.969402 4.968902 12 O 3.544337 3.545308 4.829273 5.833736 5.833009 13 O 3.544321 3.544467 4.827824 5.832528 5.832526 14 C 2.459968 1.490374 2.551831 3.815895 4.281130 15 H 3.223969 2.160779 2.889588 4.203833 4.827186 16 H 3.225558 2.161410 2.889505 4.204463 4.828697 17 C 1.490730 2.460250 3.757415 4.281253 3.816013 18 H 2.160643 3.224716 4.440472 4.826603 4.202543 19 H 2.161202 3.225533 4.441784 4.828024 4.203616 6 7 8 9 10 6 C 0.000000 7 H 3.906396 0.000000 8 H 3.415076 2.486718 0.000000 9 H 2.158692 4.312348 2.485078 0.000000 10 H 1.088420 4.994798 4.312319 2.486715 0.000000 11 S 3.968954 4.478719 5.993995 5.993237 4.476633 12 O 4.827543 5.256242 6.830601 6.829376 5.253417 13 O 4.827649 5.254322 6.829027 6.829105 5.254063 14 C 3.757229 2.802444 4.704589 5.370279 4.618801 15 H 4.440222 2.870625 4.977048 5.898543 5.327870 16 H 4.442120 2.869331 4.977250 5.900278 5.330078 17 C 2.551888 4.619004 5.370415 4.704679 2.802432 18 H 2.888006 5.328481 5.897940 4.975365 2.868258 19 H 2.888628 5.329893 5.899594 4.976291 2.868349 11 12 13 14 15 11 S 0.000000 12 O 1.446439 0.000000 13 O 1.446424 2.490767 0.000000 14 C 1.780871 2.640140 2.639914 0.000000 15 H 2.428741 2.705384 3.417785 1.109777 0.000000 16 H 2.428747 3.417158 2.705270 1.109750 1.750594 17 C 1.778133 2.638259 2.638568 2.698929 3.481658 18 H 2.427341 3.416928 2.705229 3.483149 4.400342 19 H 2.427114 2.704386 3.417019 3.483124 4.036806 16 17 18 19 16 H 0.000000 17 C 3.482865 0.000000 18 H 4.038452 1.110022 0.000000 19 H 4.401159 1.110126 1.750353 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 -0.698469 -0.709144 -0.000140 2 6 0 -0.698919 0.710082 -0.000381 3 6 0 -1.904222 1.408846 0.000056 4 6 0 -3.112658 0.697241 0.000307 5 6 0 -3.112097 -0.698534 0.000003 6 6 0 -1.903037 -1.409117 -0.000148 7 1 0 -1.910043 2.497272 0.000211 8 1 0 -4.056393 1.241506 0.000878 9 1 0 -4.055372 -1.243571 -0.000212 10 1 0 -1.907966 -2.497525 -0.000221 11 16 0 1.807524 -0.000451 0.000130 12 8 0 2.543668 -0.001140 -1.244971 13 8 0 2.542683 0.001344 1.245795 14 6 0 0.646938 1.350303 -0.001446 15 1 0 0.780560 2.017736 -0.877963 16 1 0 0.781576 2.020685 0.872628 17 6 0 0.648134 -1.348625 0.000681 18 1 0 0.780583 -2.017765 0.876385 19 1 0 0.781842 -2.019067 -0.873968 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276213 0.6758066 0.5999624 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9522750001 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 0.000166 -0.000036 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101643664465 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9971 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 0.000009065 -0.000034364 0.000008609 2 6 -0.000041344 0.000046016 0.000002555 3 6 -0.000000498 0.000019718 -0.000005091 4 6 0.000006099 -0.000022984 0.000014588 5 6 -0.000008296 -0.000037455 -0.000010636 6 6 0.000031672 0.000042840 0.000000811 7 1 -0.000004789 -0.000000212 -0.000003519 8 1 -0.000004920 -0.000005445 -0.000009813 9 1 0.000003153 -0.000002377 0.000009722 10 1 0.000001854 -0.000003918 0.000001857 11 16 0.000831083 0.000012832 0.000046346 12 8 -0.000010013 0.000008320 -0.000016117 13 8 -0.000035446 0.000006268 0.000016342 14 6 -0.000418673 -0.000371052 -0.000018028 15 1 0.000044351 -0.000017715 -0.000001923 16 1 0.000014890 0.000023838 0.000008570 17 6 -0.000424149 0.000363180 -0.000085760 18 1 -0.000013738 -0.000040191 0.000013378 19 1 0.000019701 0.000012699 0.000028110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831083 RMS 0.000153613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000487372 RMS 0.000069208 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= -1.77D-06 DEPred=-8.75D-07 R= 2.02D+00 TightC=F SS= 1.41D+00 RLast= 6.35D-03 DXNew= 2.4000D+00 1.9059D-02 Trust test= 2.02D+00 RLast= 6.35D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00123 0.00645 0.01725 0.01801 0.02085 Eigenvalues --- 0.02120 0.02141 0.02189 0.02205 0.02238 Eigenvalues --- 0.03327 0.05751 0.06474 0.07128 0.07669 Eigenvalues --- 0.08140 0.09114 0.09814 0.10588 0.11452 Eigenvalues --- 0.12885 0.15477 0.16000 0.16001 0.16008 Eigenvalues --- 0.18230 0.21977 0.22000 0.23668 0.24189 Eigenvalues --- 0.24653 0.30807 0.33650 0.33667 0.33782 Eigenvalues --- 0.33809 0.33887 0.35369 0.35830 0.36893 Eigenvalues --- 0.37285 0.37679 0.38800 0.40480 0.41953 Eigenvalues --- 0.45018 0.46458 0.47670 0.54997 0.57156 Eigenvalues --- 0.70886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-7.97490570D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.06445 -0.97219 -0.24631 0.37092 -0.21688 Iteration 1 RMS(Cart)= 0.00050761 RMS(Int)= 0.00001323 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68195 -0.00001 -0.00020 -0.00009 -0.00028 2.68167 R2 2.63273 -0.00001 0.00023 -0.00006 0.00017 2.63289 R3 2.81707 -0.00006 0.00018 -0.00018 0.00001 2.81709 R4 2.63278 0.00000 0.00021 -0.00005 0.00016 2.63294 R5 2.81640 0.00007 0.00036 0.00000 0.00036 2.81676 R6 2.65013 -0.00003 -0.00016 -0.00010 -0.00026 2.64988 R7 2.05686 0.00000 -0.00002 -0.00002 -0.00004 2.05682 R8 2.63763 -0.00001 0.00036 -0.00019 0.00017 2.63781 R9 2.05873 -0.00001 0.00005 -0.00006 -0.00001 2.05872 R10 2.65017 -0.00004 -0.00015 -0.00013 -0.00028 2.64989 R11 2.05870 0.00000 0.00006 -0.00006 0.00000 2.05871 R12 2.05681 0.00000 -0.00003 0.00000 -0.00002 2.05679 R13 2.73337 0.00001 0.00011 -0.00008 0.00003 2.73340 R14 2.73334 0.00001 0.00000 0.00009 0.00009 2.73344 R15 3.36536 -0.00048 -0.00154 -0.00037 -0.00192 3.36344 R16 3.36018 0.00049 0.00067 0.00045 0.00111 3.36130 R17 2.09717 0.00003 0.00018 0.00010 0.00029 2.09746 R18 2.09712 0.00001 0.00023 0.00003 0.00026 2.09738 R19 2.09764 0.00002 0.00028 -0.00014 0.00015 2.09778 R20 2.09783 -0.00004 -0.00040 0.00008 -0.00032 2.09752 A1 2.09688 0.00000 0.00001 -0.00006 -0.00005 2.09683 A2 2.01447 -0.00003 -0.00010 0.00006 -0.00006 2.01441 A3 2.17183 0.00003 0.00009 0.00000 0.00011 2.17195 A4 2.09650 -0.00001 0.00015 -0.00001 0.00015 2.09665 A5 2.01450 0.00004 -0.00001 0.00002 -0.00002 2.01447 A6 2.17218 -0.00004 -0.00014 -0.00001 -0.00012 2.17206 A7 2.08401 0.00000 -0.00015 0.00002 -0.00014 2.08388 A8 2.10154 0.00000 -0.00012 0.00005 -0.00006 2.10147 A9 2.09764 0.00000 0.00027 -0.00007 0.00020 2.09784 A10 2.10259 0.00000 0.00003 0.00000 0.00003 2.10261 A11 2.08628 0.00000 0.00021 -0.00002 0.00019 2.08647 A12 2.09432 0.00000 -0.00024 0.00002 -0.00022 2.09410 A13 2.10254 0.00000 0.00006 0.00000 0.00006 2.10260 A14 2.09434 0.00000 -0.00024 0.00002 -0.00022 2.09412 A15 2.08631 0.00000 0.00019 -0.00002 0.00016 2.08647 A16 2.08385 0.00000 -0.00010 0.00006 -0.00005 2.08380 A17 2.10173 0.00000 -0.00020 0.00002 -0.00018 2.10155 A18 2.09761 0.00000 0.00030 -0.00007 0.00023 2.09783 A19 2.07448 0.00002 -0.00009 0.00003 -0.00007 2.07441 A20 1.90845 -0.00002 0.00031 -0.00004 0.00029 1.90873 A21 1.90821 0.00002 0.00017 0.00004 0.00024 1.90845 A22 1.90930 -0.00003 -0.00037 -0.00010 -0.00045 1.90885 A23 1.72152 0.00001 0.00020 -0.00001 0.00013 1.72165 A24 1.83660 0.00007 0.00031 0.00005 0.00030 1.83689 A25 1.94727 -0.00001 -0.00070 0.00025 -0.00042 1.94685 A26 1.94818 -0.00004 -0.00035 -0.00019 -0.00052 1.94766 A27 1.95885 -0.00002 0.00043 0.00006 0.00051 1.95937 A28 1.95889 0.00000 0.00042 -0.00003 0.00041 1.95930 A29 1.81746 0.00000 -0.00015 -0.00014 -0.00029 1.81717 A30 1.83770 -0.00010 -0.00017 -0.00012 -0.00034 1.83736 A31 1.94637 0.00006 0.00026 0.00009 0.00037 1.94674 A32 1.94705 0.00002 -0.00062 0.00032 -0.00029 1.94676 A33 1.96005 0.00000 -0.00089 0.00014 -0.00073 1.95932 A34 1.95965 0.00004 0.00072 -0.00034 0.00038 1.96003 A35 1.81639 -0.00001 0.00069 -0.00008 0.00060 1.81700 A36 3.98378 -0.00001 -0.00046 -0.00007 -0.00053 3.98325 A37 4.07439 0.00002 0.00066 -0.00002 0.00061 4.07500 D1 0.00057 -0.00001 -0.00038 0.00002 -0.00036 0.00021 D2 -3.14078 -0.00001 -0.00012 -0.00014 -0.00026 -3.14104 D3 -3.14060 -0.00001 -0.00080 0.00002 -0.00078 -3.14139 D4 0.00124 -0.00001 -0.00054 -0.00014 -0.00069 0.00055 D5 -0.00033 0.00000 0.00008 0.00008 0.00017 -0.00016 D6 3.14132 0.00000 0.00020 -0.00006 0.00014 3.14146 D7 3.14080 0.00001 0.00055 0.00008 0.00063 3.14143 D8 -0.00074 0.00001 0.00066 -0.00006 0.00060 -0.00014 D9 -0.00055 0.00001 0.00045 -0.00001 0.00044 -0.00011 D10 2.12970 -0.00002 -0.00059 0.00014 -0.00045 2.12924 D11 -2.13068 0.00001 0.00004 0.00030 0.00035 -2.13033 D12 3.14149 0.00001 0.00000 -0.00001 -0.00001 3.14148 D13 -1.01145 -0.00002 -0.00103 0.00014 -0.00090 -1.01235 D14 1.01136 0.00001 -0.00041 0.00031 -0.00010 1.01126 D15 -0.00035 0.00000 0.00034 -0.00010 0.00024 -0.00011 D16 3.14123 0.00000 0.00036 -0.00007 0.00029 3.14152 D17 3.14097 0.00000 0.00006 0.00008 0.00014 3.14111 D18 -0.00063 0.00001 0.00007 0.00011 0.00018 -0.00045 D19 -0.00126 0.00001 0.00035 0.00022 0.00057 -0.00069 D20 2.12733 0.00002 0.00068 0.00047 0.00114 2.12847 D21 -2.13042 -0.00001 -0.00016 0.00033 0.00018 -2.13024 D22 3.14059 0.00000 0.00063 0.00004 0.00067 3.14126 D23 -1.01400 0.00002 0.00096 0.00029 0.00124 -1.01276 D24 1.01143 -0.00002 0.00011 0.00016 0.00028 1.01171 D25 -0.00010 0.00000 -0.00001 0.00007 0.00006 -0.00004 D26 3.14135 0.00000 0.00007 0.00014 0.00022 3.14157 D27 3.14150 0.00000 -0.00003 0.00005 0.00002 3.14152 D28 -0.00023 0.00000 0.00006 0.00011 0.00017 -0.00006 D29 0.00034 0.00000 -0.00028 0.00003 -0.00025 0.00009 D30 -3.14115 0.00000 -0.00048 0.00013 -0.00035 -3.14151 D31 -3.14111 0.00000 -0.00037 -0.00004 -0.00041 -3.14152 D32 0.00058 -0.00001 -0.00057 0.00006 -0.00051 0.00007 D33 -0.00012 0.00000 0.00025 -0.00011 0.00014 0.00001 D34 3.14142 0.00000 0.00013 0.00003 0.00017 3.14158 D35 3.14137 0.00000 0.00044 -0.00020 0.00024 -3.14158 D36 -0.00027 0.00000 0.00033 -0.00006 0.00027 -0.00001 D37 1.99290 0.00000 -0.00006 -0.00014 -0.00021 1.99270 D38 -0.12816 -0.00003 0.00034 -0.00051 -0.00018 -0.12834 D39 -2.16808 -0.00001 -0.00005 -0.00036 -0.00042 -2.16850 D40 -1.99161 0.00002 0.00019 -0.00009 0.00010 -1.99151 D41 2.17051 0.00000 0.00059 -0.00047 0.00014 2.17064 D42 0.13059 0.00002 0.00020 -0.00031 -0.00011 0.13049 D43 0.00080 0.00000 -0.00007 -0.00019 -0.00026 0.00054 D44 -2.12026 -0.00002 0.00033 -0.00056 -0.00023 -2.12049 D45 2.12301 -0.00001 -0.00006 -0.00041 -0.00047 2.12253 D46 1.99137 0.00001 -0.00004 0.00013 0.00010 1.99147 D47 -0.13000 0.00000 0.00027 0.00001 0.00028 -0.12972 D48 -2.16986 0.00000 -0.00050 0.00025 -0.00026 -2.17011 D49 -0.00019 0.00000 -0.00020 0.00012 -0.00008 -0.00027 D50 -2.12156 -0.00001 0.00010 0.00000 0.00011 -2.12145 D51 2.12177 -0.00002 -0.00066 0.00024 -0.00043 2.12134 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.001713 0.001800 YES RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-6.512956D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.890237 -1.276501 0.036219 2 6 0 -5.473285 -1.241206 0.105425 3 6 0 -4.799991 -0.023180 0.039521 4 6 0 -5.535151 1.163243 -0.095592 5 6 0 -6.928914 1.128446 -0.163837 6 6 0 -7.613767 -0.093437 -0.098148 7 1 0 -3.713327 0.009123 0.092234 8 1 0 -5.011173 2.116981 -0.147336 9 1 0 -7.492173 2.055021 -0.268882 10 1 0 -8.700629 -0.115402 -0.151782 11 16 0 -6.130394 -3.755764 0.279113 12 8 0 -6.052414 -4.591307 -0.899028 13 8 0 -6.177682 -4.386191 1.580116 14 6 0 -4.806424 -2.566641 0.247901 15 1 0 -4.091858 -2.754560 -0.580365 16 1 0 -4.178946 -2.611987 1.162267 17 6 0 -7.501163 -2.633902 0.117040 18 1 0 -8.210855 -2.711485 0.967120 19 1 0 -8.122954 -2.854766 -0.775485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419080 0.000000 3 C 2.437202 1.393290 0.000000 4 C 2.793919 2.413630 1.402254 0.000000 5 C 2.413563 2.794031 2.428973 1.395867 0.000000 6 C 1.393266 2.437310 2.818018 2.428970 1.402261 7 H 3.427641 2.158923 1.088422 2.164790 3.414448 8 H 3.883336 3.399244 2.158658 1.089425 2.157593 9 H 3.399184 3.883442 3.414949 2.157599 1.089420 10 H 2.158939 3.427731 3.906415 3.414432 2.164781 11 S 2.604439 2.604796 3.969832 4.969039 4.968838 12 O 3.544653 3.545066 4.828790 5.833345 5.833037 13 O 3.544224 3.544265 4.827766 5.832414 5.832404 14 C 2.459989 1.490564 2.551991 3.815896 4.281140 15 H 3.224245 2.160761 2.888970 4.203246 4.827019 16 H 3.225307 2.161311 2.889321 4.204029 4.828220 17 C 1.490737 2.460086 3.757420 4.281206 3.815969 18 H 2.160969 3.224675 4.440880 4.827242 4.203273 19 H 2.160873 3.224953 4.441193 4.827357 4.203073 6 7 8 9 10 6 C 0.000000 7 H 3.906430 0.000000 8 H 3.414947 2.486939 0.000000 9 H 2.158659 4.312283 2.484748 0.000000 10 H 1.088406 4.994821 4.312267 2.486929 0.000000 11 S 3.969303 4.477892 5.993635 5.993327 4.477055 12 O 4.828050 5.255271 6.830106 6.829616 5.254060 13 O 4.827695 5.254105 6.829061 6.829047 5.253986 14 C 3.757348 2.802437 4.704726 5.370295 4.618783 15 H 4.440490 2.869428 4.976401 5.898409 5.328190 16 H 4.441816 2.869144 4.977027 5.899713 5.329661 17 C 2.552047 4.618863 5.370366 4.704786 2.802468 18 H 2.888855 5.328686 5.898649 4.976322 2.869053 19 H 2.888424 5.329128 5.898815 4.975996 2.868245 11 12 13 14 15 11 S 0.000000 12 O 1.446453 0.000000 13 O 1.446473 2.490767 0.000000 14 C 1.779856 2.639547 2.639301 0.000000 15 H 2.428321 2.705358 3.417683 1.109928 0.000000 16 H 2.428238 3.417093 2.705059 1.109887 1.750621 17 C 1.778721 2.638693 2.638695 2.698753 3.481995 18 H 2.427384 3.416886 2.704477 3.482587 4.400307 19 H 2.427811 2.705175 3.417338 3.482773 4.037059 16 17 18 19 16 H 0.000000 17 C 3.482830 0.000000 18 H 4.037855 1.110099 0.000000 19 H 4.401025 1.109957 1.750694 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 -0.698605 -0.709354 0.000001 2 6 0 -0.698777 0.709726 -0.000055 3 6 0 -1.903911 1.408945 0.000057 4 6 0 -3.112377 0.697661 0.000094 5 6 0 -3.112143 -0.698206 -0.000027 6 6 0 -1.903423 -1.409072 -0.000083 7 1 0 -1.909289 2.497354 0.000083 8 1 0 -4.056099 1.241937 0.000206 9 1 0 -4.055669 -1.242811 -0.000077 10 1 0 -1.908426 -2.497467 -0.000170 11 16 0 1.807419 -0.000165 0.000017 12 8 0 2.543595 -0.000499 -1.245082 13 8 0 2.542670 0.000524 1.245684 14 6 0 0.647392 1.349733 -0.000697 15 1 0 0.780537 2.018141 -0.876736 16 1 0 0.781507 2.019785 0.873885 17 6 0 0.647918 -1.349019 0.000150 18 1 0 0.781214 -2.018070 0.875892 19 1 0 0.780968 -2.018917 -0.874801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277016 0.6758342 0.5999896 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9560914094 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 -0.000137 -0.000005 0.000039 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644798971 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9971 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 -0.000052637 -0.000057540 0.000005237 2 6 0.000047179 0.000005521 0.000007579 3 6 0.000002745 -0.000054453 0.000004595 4 6 -0.000034454 0.000033795 -0.000001904 5 6 0.000030182 0.000032724 -0.000001929 6 6 0.000012030 -0.000041427 0.000010449 7 1 0.000002978 0.000007874 -0.000000288 8 1 0.000009087 -0.000005003 0.000000199 9 1 -0.000008802 -0.000003971 0.000000006 10 1 -0.000008119 0.000006468 0.000000252 11 16 0.000337309 -0.000143133 0.000032004 12 8 0.000005998 0.000016537 -0.000018111 13 8 -0.000011675 0.000012209 0.000003358 14 6 -0.000109622 -0.000034893 -0.000041779 15 1 0.000014662 -0.000031137 0.000027033 16 1 -0.000000346 0.000006371 -0.000012190 17 6 -0.000228239 0.000302720 0.000028153 18 1 -0.000000183 -0.000011134 -0.000054201 19 1 -0.000008094 -0.000041529 0.000011540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337309 RMS 0.000075032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289309 RMS 0.000033838 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= -1.13D-06 DEPred=-6.51D-07 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 4.32D-03 DXNew= 2.4000D+00 1.2959D-02 Trust test= 1.74D+00 RLast= 4.32D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00125 0.00621 0.01728 0.01801 0.02085 Eigenvalues --- 0.02107 0.02139 0.02189 0.02196 0.02239 Eigenvalues --- 0.03271 0.05834 0.06543 0.07117 0.07669 Eigenvalues --- 0.08118 0.09379 0.09776 0.10421 0.11012 Eigenvalues --- 0.13037 0.15669 0.15999 0.16003 0.16008 Eigenvalues --- 0.18375 0.21998 0.22247 0.23472 0.24081 Eigenvalues --- 0.24680 0.27376 0.33039 0.33655 0.33738 Eigenvalues --- 0.33807 0.33888 0.35290 0.35666 0.36884 Eigenvalues --- 0.37252 0.38058 0.38619 0.40265 0.41961 Eigenvalues --- 0.45090 0.46479 0.47666 0.52340 0.57355 Eigenvalues --- 0.58462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.97349670D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58320 -0.78977 0.12716 0.10844 -0.02902 Iteration 1 RMS(Cart)= 0.00039415 RMS(Int)= 0.00000470 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68167 0.00005 -0.00006 0.00010 0.00004 2.68172 R2 2.63289 -0.00001 0.00001 0.00002 0.00003 2.63292 R3 2.81709 -0.00006 -0.00010 -0.00007 -0.00018 2.81691 R4 2.63294 -0.00002 0.00000 -0.00001 -0.00001 2.63293 R5 2.81676 0.00000 0.00008 -0.00003 0.00005 2.81681 R6 2.64988 0.00003 -0.00005 0.00009 0.00004 2.64991 R7 2.05682 0.00000 -0.00001 0.00001 0.00000 2.05682 R8 2.63781 -0.00001 -0.00002 0.00005 0.00003 2.63784 R9 2.05872 0.00000 -0.00001 0.00001 0.00000 2.05871 R10 2.64989 0.00003 -0.00007 0.00010 0.00003 2.64992 R11 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 R12 2.05679 0.00001 0.00000 0.00002 0.00003 2.05682 R13 2.73340 0.00001 0.00003 -0.00004 0.00000 2.73340 R14 2.73344 0.00000 0.00005 -0.00008 -0.00003 2.73340 R15 3.36344 -0.00012 -0.00052 -0.00008 -0.00061 3.36283 R16 3.36130 0.00029 0.00058 0.00032 0.00090 3.36219 R17 2.09746 -0.00001 0.00010 -0.00003 0.00007 2.09753 R18 2.09738 -0.00001 0.00002 0.00004 0.00006 2.09745 R19 2.09778 -0.00004 0.00010 -0.00018 -0.00007 2.09771 R20 2.09752 0.00000 -0.00017 0.00008 -0.00009 2.09742 A1 2.09683 -0.00001 -0.00008 -0.00001 -0.00009 2.09675 A2 2.01441 0.00001 0.00004 0.00003 0.00006 2.01446 A3 2.17195 0.00000 0.00004 -0.00002 0.00003 2.17198 A4 2.09665 -0.00001 0.00006 0.00000 0.00006 2.09671 A5 2.01447 0.00003 0.00006 -0.00002 0.00004 2.01451 A6 2.17206 -0.00002 -0.00013 0.00001 -0.00010 2.17196 A7 2.08388 0.00001 -0.00002 0.00002 0.00000 2.08387 A8 2.10147 0.00000 0.00001 0.00002 0.00003 2.10150 A9 2.09784 -0.00001 0.00001 -0.00004 -0.00002 2.09781 A10 2.10261 0.00000 -0.00001 -0.00001 -0.00002 2.10259 A11 2.08647 -0.00001 0.00003 -0.00005 -0.00002 2.08645 A12 2.09410 0.00001 -0.00001 0.00006 0.00004 2.09414 A13 2.10260 0.00000 0.00001 -0.00002 -0.00001 2.10259 A14 2.09412 0.00001 -0.00002 0.00005 0.00003 2.09415 A15 2.08647 -0.00001 0.00001 -0.00003 -0.00003 2.08644 A16 2.08380 0.00001 0.00004 0.00002 0.00006 2.08386 A17 2.10155 0.00000 -0.00006 0.00002 -0.00004 2.10151 A18 2.09783 -0.00001 0.00002 -0.00004 -0.00002 2.09781 A19 2.07441 0.00002 0.00013 0.00006 0.00018 2.07459 A20 1.90873 -0.00002 -0.00010 0.00006 -0.00003 1.90870 A21 1.90845 0.00001 0.00022 -0.00005 0.00018 1.90863 A22 1.90885 -0.00002 -0.00035 0.00007 -0.00028 1.90857 A23 1.72165 -0.00001 0.00007 -0.00004 0.00001 1.72165 A24 1.83689 0.00002 0.00005 0.00007 0.00010 1.83700 A25 1.94685 0.00002 0.00020 0.00004 0.00025 1.94709 A26 1.94766 -0.00002 -0.00027 -0.00003 -0.00029 1.94737 A27 1.95937 -0.00002 0.00000 0.00007 0.00007 1.95944 A28 1.95930 0.00000 0.00022 -0.00007 0.00016 1.95946 A29 1.81717 -0.00001 -0.00021 -0.00007 -0.00029 1.81688 A30 1.83736 -0.00005 -0.00014 -0.00005 -0.00021 1.83715 A31 1.94674 0.00003 0.00038 0.00002 0.00041 1.94715 A32 1.94676 0.00004 0.00003 0.00021 0.00024 1.94700 A33 1.95932 0.00002 -0.00036 0.00021 -0.00015 1.95917 A34 1.96003 -0.00001 0.00015 -0.00031 -0.00015 1.95988 A35 1.81700 -0.00003 -0.00005 -0.00006 -0.00012 1.81688 A36 3.98325 0.00000 -0.00022 0.00012 -0.00010 3.98315 A37 4.07500 -0.00001 0.00019 0.00005 0.00023 4.07524 D1 0.00021 0.00000 -0.00032 0.00007 -0.00025 -0.00005 D2 -3.14104 0.00000 -0.00039 -0.00004 -0.00043 -3.14147 D3 -3.14139 0.00000 -0.00058 0.00022 -0.00036 3.14144 D4 0.00055 0.00000 -0.00065 0.00011 -0.00053 0.00002 D5 -0.00016 0.00000 0.00016 -0.00002 0.00015 -0.00001 D6 3.14146 0.00000 0.00014 0.00004 0.00017 -3.14156 D7 3.14143 0.00000 0.00044 -0.00018 0.00026 -3.14149 D8 -0.00014 0.00000 0.00042 -0.00013 0.00029 0.00015 D9 -0.00011 0.00000 0.00018 0.00002 0.00019 0.00009 D10 2.12924 0.00001 -0.00014 0.00025 0.00011 2.12935 D11 -2.13033 0.00002 0.00006 0.00031 0.00037 -2.12995 D12 3.14148 0.00000 -0.00009 0.00018 0.00009 3.14157 D13 -1.01235 0.00001 -0.00040 0.00041 0.00000 -1.01235 D14 1.01126 0.00002 -0.00021 0.00047 0.00026 1.01153 D15 -0.00011 0.00000 0.00020 -0.00005 0.00015 0.00005 D16 3.14152 0.00000 0.00025 -0.00014 0.00010 -3.14156 D17 3.14111 0.00000 0.00027 0.00007 0.00034 3.14146 D18 -0.00045 0.00000 0.00032 -0.00003 0.00029 -0.00016 D19 -0.00069 0.00000 0.00077 -0.00019 0.00058 -0.00011 D20 2.12847 0.00000 0.00092 -0.00004 0.00088 2.12935 D21 -2.13024 0.00000 0.00062 -0.00013 0.00049 -2.12975 D22 3.14126 0.00000 0.00070 -0.00030 0.00040 -3.14153 D23 -1.01276 0.00000 0.00085 -0.00015 0.00070 -1.01206 D24 1.01171 0.00000 0.00055 -0.00024 0.00031 1.01202 D25 -0.00004 0.00000 0.00008 -0.00003 0.00005 0.00001 D26 3.14157 0.00000 0.00020 -0.00013 0.00007 -3.14155 D27 3.14152 0.00000 0.00004 0.00007 0.00010 -3.14156 D28 -0.00006 0.00000 0.00015 -0.00003 0.00012 0.00006 D29 0.00009 0.00000 -0.00025 0.00009 -0.00016 -0.00007 D30 -3.14151 0.00000 -0.00032 0.00011 -0.00021 3.14146 D31 -3.14152 0.00000 -0.00036 0.00018 -0.00018 3.14149 D32 0.00007 0.00000 -0.00043 0.00020 -0.00023 -0.00016 D33 0.00001 0.00000 0.00012 -0.00006 0.00006 0.00007 D34 3.14158 0.00000 0.00014 -0.00011 0.00003 -3.14157 D35 -3.14158 0.00000 0.00019 -0.00008 0.00011 -3.14146 D36 -0.00001 0.00000 0.00022 -0.00013 0.00008 0.00008 D37 1.99270 0.00000 -0.00055 0.00005 -0.00050 1.99220 D38 -0.12834 -0.00003 -0.00083 -0.00008 -0.00091 -0.12925 D39 -2.16850 -0.00001 -0.00071 0.00001 -0.00070 -2.16920 D40 -1.99151 0.00002 -0.00028 0.00013 -0.00015 -1.99166 D41 2.17064 -0.00001 -0.00057 0.00000 -0.00056 2.17008 D42 0.13049 0.00001 -0.00045 0.00010 -0.00035 0.13014 D43 0.00054 0.00000 -0.00057 0.00017 -0.00040 0.00014 D44 -2.12049 -0.00003 -0.00085 0.00004 -0.00081 -2.12130 D45 2.12253 0.00000 -0.00073 0.00014 -0.00060 2.12193 D46 1.99147 0.00000 0.00041 -0.00017 0.00025 1.99171 D47 -0.12972 -0.00001 0.00024 -0.00027 -0.00003 -0.12975 D48 -2.17011 0.00002 0.00045 -0.00013 0.00032 -2.16979 D49 -0.00027 0.00000 0.00025 -0.00011 0.00014 -0.00013 D50 -2.12145 -0.00001 0.00008 -0.00022 -0.00014 -2.12159 D51 2.12134 0.00001 0.00029 -0.00007 0.00021 2.12155 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001518 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-1.673595D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4191 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3933 -DE/DX = 0.0 ! ! R3 R(1,17) 1.4907 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3959 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4465 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4465 -DE/DX = 0.0 ! ! R15 R(11,14) 1.7799 -DE/DX = -0.0001 ! ! R16 R(11,17) 1.7787 -DE/DX = 0.0003 ! ! R17 R(14,15) 1.1099 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1099 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1101 -DE/DX = 0.0 ! ! R20 R(17,19) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1397 -DE/DX = 0.0 ! ! A2 A(2,1,17) 115.417 -DE/DX = 0.0 ! ! A3 A(6,1,17) 124.4433 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1293 -DE/DX = 0.0 ! ! A5 A(1,2,14) 115.4208 -DE/DX = 0.0 ! ! A6 A(3,2,14) 124.45 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3973 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4054 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.1973 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4708 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.5461 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.9831 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.47 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.984 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5459 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3929 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.41 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.197 -DE/DX = 0.0 ! ! A19 A(12,11,13) 118.8548 -DE/DX = 0.0 ! ! A20 A(12,11,14) 109.3624 -DE/DX = 0.0 ! ! A21 A(13,11,14) 109.3461 -DE/DX = 0.0 ! ! A22 A(13,11,17) 109.3688 -DE/DX = 0.0 ! ! A23 A(14,11,17) 98.6431 -DE/DX = 0.0 ! ! A24 A(2,14,11) 105.2462 -DE/DX = 0.0 ! ! A25 A(2,14,15) 111.546 -DE/DX = 0.0 ! ! A26 A(2,14,16) 111.5929 -DE/DX = 0.0 ! ! A27 A(11,14,15) 112.2635 -DE/DX = 0.0 ! ! A28 A(11,14,16) 112.2595 -DE/DX = 0.0 ! ! A29 A(15,14,16) 104.116 -DE/DX = 0.0 ! ! A30 A(1,17,11) 105.2729 -DE/DX = -0.0001 ! ! A31 A(1,17,18) 111.54 -DE/DX = 0.0 ! ! A32 A(1,17,19) 111.541 -DE/DX = 0.0 ! ! A33 A(11,17,18) 112.2609 -DE/DX = 0.0 ! ! A34 A(11,17,19) 112.3014 -DE/DX = 0.0 ! ! A35 A(18,17,19) 104.1062 -DE/DX = 0.0 ! ! A36 L(12,11,17,13,-1) 228.2236 -DE/DX = 0.0 ! ! A37 L(12,11,17,13,-2) 233.4806 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0119 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -179.9684 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 180.0119 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 0.0315 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0092 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -180.0079 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) -180.0091 -DE/DX = 0.0 ! ! D8 D(17,1,6,10) -0.0078 -DE/DX = 0.0 ! ! D9 D(2,1,17,11) -0.0062 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 121.9965 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -122.0588 -DE/DX = 0.0 ! ! D12 D(6,1,17,11) 179.9937 -DE/DX = 0.0 ! ! D13 D(6,1,17,18) -58.0035 -DE/DX = 0.0 ! ! D14 D(6,1,17,19) 57.9411 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0061 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -180.0042 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 179.9724 -DE/DX = 0.0 ! ! D18 D(14,2,3,7) -0.0256 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) -0.0398 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 121.9526 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -122.0539 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) -180.0192 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) -58.0268 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) 57.9667 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0023 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) -180.0015 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) -180.0042 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.0035 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.005 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 180.0048 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 180.0042 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.004 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0008 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -180.0005 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.999 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.0003 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) 114.1731 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) -7.3533 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) -124.2457 -DE/DX = 0.0 ! ! D40 D(13,11,14,2) -114.1049 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) 124.3688 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) 7.4764 -DE/DX = 0.0 ! ! D43 D(17,11,14,2) 0.031 -DE/DX = 0.0 ! ! D44 D(17,11,14,15) -121.4954 -DE/DX = 0.0 ! ! D45 D(17,11,14,16) 121.6122 -DE/DX = 0.0 ! ! D46 D(13,11,17,1) 114.1026 -DE/DX = 0.0 ! ! D47 D(13,11,17,18) -7.4322 -DE/DX = 0.0 ! ! D48 D(13,11,17,19) -124.3382 -DE/DX = 0.0 ! ! D49 D(14,11,17,1) -0.0155 -DE/DX = 0.0 ! ! D50 D(14,11,17,18) -121.5502 -DE/DX = 0.0 ! ! D51 D(14,11,17,19) 121.5437 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.890237 -1.276501 0.036219 2 6 0 -5.473285 -1.241206 0.105425 3 6 0 -4.799991 -0.023180 0.039521 4 6 0 -5.535151 1.163243 -0.095592 5 6 0 -6.928914 1.128446 -0.163837 6 6 0 -7.613767 -0.093437 -0.098148 7 1 0 -3.713327 0.009123 0.092234 8 1 0 -5.011173 2.116981 -0.147336 9 1 0 -7.492173 2.055021 -0.268882 10 1 0 -8.700629 -0.115402 -0.151782 11 16 0 -6.130394 -3.755764 0.279113 12 8 0 -6.052414 -4.591307 -0.899028 13 8 0 -6.177682 -4.386191 1.580116 14 6 0 -4.806424 -2.566641 0.247901 15 1 0 -4.091858 -2.754560 -0.580365 16 1 0 -4.178946 -2.611987 1.162267 17 6 0 -7.501163 -2.633902 0.117040 18 1 0 -8.210855 -2.711485 0.967120 19 1 0 -8.122954 -2.854766 -0.775485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419080 0.000000 3 C 2.437202 1.393290 0.000000 4 C 2.793919 2.413630 1.402254 0.000000 5 C 2.413563 2.794031 2.428973 1.395867 0.000000 6 C 1.393266 2.437310 2.818018 2.428970 1.402261 7 H 3.427641 2.158923 1.088422 2.164790 3.414448 8 H 3.883336 3.399244 2.158658 1.089425 2.157593 9 H 3.399184 3.883442 3.414949 2.157599 1.089420 10 H 2.158939 3.427731 3.906415 3.414432 2.164781 11 S 2.604439 2.604796 3.969832 4.969039 4.968838 12 O 3.544653 3.545066 4.828790 5.833345 5.833037 13 O 3.544224 3.544265 4.827766 5.832414 5.832404 14 C 2.459989 1.490564 2.551991 3.815896 4.281140 15 H 3.224245 2.160761 2.888970 4.203246 4.827019 16 H 3.225307 2.161311 2.889321 4.204029 4.828220 17 C 1.490737 2.460086 3.757420 4.281206 3.815969 18 H 2.160969 3.224675 4.440880 4.827242 4.203273 19 H 2.160873 3.224953 4.441193 4.827357 4.203073 6 7 8 9 10 6 C 0.000000 7 H 3.906430 0.000000 8 H 3.414947 2.486939 0.000000 9 H 2.158659 4.312283 2.484748 0.000000 10 H 1.088406 4.994821 4.312267 2.486929 0.000000 11 S 3.969303 4.477892 5.993635 5.993327 4.477055 12 O 4.828050 5.255271 6.830106 6.829616 5.254060 13 O 4.827695 5.254105 6.829061 6.829047 5.253986 14 C 3.757348 2.802437 4.704726 5.370295 4.618783 15 H 4.440490 2.869428 4.976401 5.898409 5.328190 16 H 4.441816 2.869144 4.977027 5.899713 5.329661 17 C 2.552047 4.618863 5.370366 4.704786 2.802468 18 H 2.888855 5.328686 5.898649 4.976322 2.869053 19 H 2.888424 5.329128 5.898815 4.975996 2.868245 11 12 13 14 15 11 S 0.000000 12 O 1.446453 0.000000 13 O 1.446473 2.490767 0.000000 14 C 1.779856 2.639547 2.639301 0.000000 15 H 2.428321 2.705358 3.417683 1.109928 0.000000 16 H 2.428238 3.417093 2.705059 1.109887 1.750621 17 C 1.778721 2.638693 2.638695 2.698753 3.481995 18 H 2.427384 3.416886 2.704477 3.482587 4.400307 19 H 2.427811 2.705175 3.417338 3.482773 4.037059 16 17 18 19 16 H 0.000000 17 C 3.482830 0.000000 18 H 4.037855 1.110099 0.000000 19 H 4.401025 1.109957 1.750694 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 -0.698605 -0.709354 0.000001 2 6 0 -0.698777 0.709726 -0.000055 3 6 0 -1.903911 1.408945 0.000057 4 6 0 -3.112377 0.697661 0.000094 5 6 0 -3.112143 -0.698206 -0.000027 6 6 0 -1.903423 -1.409072 -0.000083 7 1 0 -1.909289 2.497354 0.000083 8 1 0 -4.056099 1.241937 0.000206 9 1 0 -4.055669 -1.242811 -0.000077 10 1 0 -1.908426 -2.497467 -0.000170 11 16 0 1.807419 -0.000165 0.000017 12 8 0 2.543595 -0.000499 -1.245082 13 8 0 2.542670 0.000524 1.245684 14 6 0 0.647392 1.349733 -0.000697 15 1 0 0.780537 2.018141 -0.876736 16 1 0 0.781507 2.019785 0.873885 17 6 0 0.647918 -1.349019 0.000150 18 1 0 0.781214 -2.018070 0.875892 19 1 0 0.780968 -2.018917 -0.874801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277016 0.6758342 0.5999896 ********************************************************************** 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 -- -1.17794 -1.11937 -1.04463 -1.03178 -0.99817 Alpha occ. eigenvalues -- -0.91466 -0.89282 -0.79313 -0.76058 -0.72276 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59578 -0.59535 -0.55561 Alpha occ. eigenvalues -- -0.54859 -0.53902 -0.53412 -0.52354 -0.52250 Alpha occ. eigenvalues -- -0.48038 -0.47610 -0.45930 -0.43301 -0.42812 Alpha occ. eigenvalues -- -0.42109 -0.40655 -0.37289 -0.36104 Alpha virt. eigenvalues -- -0.00757 -0.00750 0.02415 0.07689 0.09664 Alpha virt. eigenvalues -- 0.10710 0.12244 0.13358 0.13878 0.14559 Alpha virt. eigenvalues -- 0.15937 0.16279 0.16473 0.16961 0.17225 Alpha virt. eigenvalues -- 0.17726 0.18791 0.19783 0.20409 0.20667 Alpha virt. eigenvalues -- 0.20944 0.21150 0.21492 0.32228 0.32736 Alpha virt. eigenvalues -- 0.32965 0.34540 0.36210 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957082 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956945 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169638 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137172 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137245 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169601 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842456 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848850 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848846 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842475 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.555350 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924269 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.924302 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797053 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772921 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772916 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797364 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772748 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772766 Mulliken charges: 1 1 C 0.042918 2 C 0.043055 3 C -0.169638 4 C -0.137172 5 C -0.137245 6 C -0.169601 7 H 0.157544 8 H 0.151150 9 H 0.151154 10 H 0.157525 11 S 2.444650 12 O -0.924269 13 O -0.924302 14 C -0.797053 15 H 0.227079 16 H 0.227084 17 C -0.797364 18 H 0.227252 19 H 0.227234 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042918 2 C 0.043055 3 C -0.012094 4 C 0.013978 5 C 0.013909 6 C -0.012077 11 S 2.444650 12 O -0.924269 13 O -0.924302 14 C -0.342890 17 C -0.342878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5870 Y= -0.0048 Z= -0.0025 Tot= 5.5870 N-N= 3.409560914094D+02 E-N=-6.097538770684D+02 KE=-3.445634471198D+01 1\1\GINC-CX1-102-19-1\FOpt\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\16-Nov-2017\0 \\# opt freq pm6 geom=connectivity integral=grid=ultrafine\\Title Card Required\\0,1\C,-6.8902371143,-1.2765013664,0.0362187511\C,-5.4732853 679,-1.2412060778,0.1054254355\C,-4.7999912742,-0.0231800272,0.0395212 924\C,-5.5351511838,1.1632430073,-0.0955918839\C,-6.9289142839,1.12844 57221,-0.163836933\C,-7.6137672235,-0.0934370997,-0.098147586\H,-3.713 326901,0.0091228843,0.0922339588\H,-5.0111730472,2.1169813209,-0.14733 56828\H,-7.4921731273,2.0550207781,-0.2688819377\H,-8.7006294687,-0.11 54020798,-0.1517824491\S,-6.1303942909,-3.7557644921,0.2791128088\O,-6 .0524135909,-4.5913066719,-0.8990276198\O,-6.1776824301,-4.3861907125, 1.5801161979\C,-4.8064237595,-2.5666408397,0.24790065\H,-4.0918581738, -2.7545599244,-0.5803647879\H,-4.1789458854,-2.6119866128,1.1622665786 \C,-7.5011627027,-2.6339016314,0.1170396146\H,-8.2108554945,-2.7114847 641,0.9671204404\H,-8.1229537201,-2.8547661427,-0.7754847879\\Version= ES64L-G09RevD.01\State=1-A\HF=-0.1016448\RMSD=9.042e-09\RMSF=7.503e-05 \Dipole=-0.047212,2.1898767,-0.1837219\PG=C01 [X(C8H8O2S1)]\\@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 1 minutes 31.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 16 22:09:14 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,-6.8902371143,-1.2765013664,0.0362187511 C,0,-5.4732853679,-1.2412060778,0.1054254355 C,0,-4.7999912742,-0.0231800272,0.0395212924 C,0,-5.5351511838,1.1632430073,-0.0955918839 C,0,-6.9289142839,1.1284457221,-0.163836933 C,0,-7.6137672235,-0.0934370997,-0.098147586 H,0,-3.713326901,0.0091228843,0.0922339588 H,0,-5.0111730472,2.1169813209,-0.1473356828 H,0,-7.4921731273,2.0550207781,-0.2688819377 H,0,-8.7006294687,-0.1154020798,-0.1517824491 S,0,-6.1303942909,-3.7557644921,0.2791128088 O,0,-6.0524135909,-4.5913066719,-0.8990276198 O,0,-6.1776824301,-4.3861907125,1.5801161979 C,0,-4.8064237595,-2.5666408397,0.24790065 H,0,-4.0918581738,-2.7545599244,-0.5803647879 H,0,-4.1789458854,-2.6119866128,1.1622665786 C,0,-7.5011627027,-2.6339016314,0.1170396146 H,0,-8.2108554945,-2.7114847641,0.9671204404 H,0,-8.1229537201,-2.8547661427,-0.7754847879 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4191 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3933 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.4907 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3959 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4465 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4465 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.7799 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.7787 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1099 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1101 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.11 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1397 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 115.417 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 124.4433 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1293 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 115.4208 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 124.45 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3973 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.4054 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.1973 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4708 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.5461 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.9831 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.47 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.984 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5459 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.3929 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.41 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.197 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 118.8548 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 109.3624 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 109.3461 calculate D2E/DX2 analytically ! ! A22 A(13,11,17) 109.3688 calculate D2E/DX2 analytically ! ! A23 A(14,11,17) 98.6431 calculate D2E/DX2 analytically ! ! A24 A(2,14,11) 105.2462 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 111.546 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 111.5929 calculate D2E/DX2 analytically ! ! A27 A(11,14,15) 112.2635 calculate D2E/DX2 analytically ! ! A28 A(11,14,16) 112.2595 calculate D2E/DX2 analytically ! ! A29 A(15,14,16) 104.116 calculate D2E/DX2 analytically ! ! A30 A(1,17,11) 105.2729 calculate D2E/DX2 analytically ! ! A31 A(1,17,18) 111.54 calculate D2E/DX2 analytically ! ! A32 A(1,17,19) 111.541 calculate D2E/DX2 analytically ! ! A33 A(11,17,18) 112.2609 calculate D2E/DX2 analytically ! ! A34 A(11,17,19) 112.3014 calculate D2E/DX2 analytically ! ! A35 A(18,17,19) 104.1062 calculate D2E/DX2 analytically ! ! A36 L(12,11,17,13,-1) 228.2236 calculate D2E/DX2 analytically ! ! A37 L(12,11,17,13,-2) 233.4806 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0119 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -179.9684 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -179.9881 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) 0.0315 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0092 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9921 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) 179.9909 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,10) -0.0078 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,11) -0.0062 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) 121.9965 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,19) -122.0588 calculate D2E/DX2 analytically ! ! D12 D(6,1,17,11) 179.9937 calculate D2E/DX2 analytically ! ! D13 D(6,1,17,18) -58.0035 calculate D2E/DX2 analytically ! ! D14 D(6,1,17,19) 57.9411 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0061 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) 179.9958 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) 179.9724 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,7) -0.0256 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,11) -0.0398 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) 121.9526 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) -122.0539 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,11) 179.9808 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) -58.0268 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,16) 57.9667 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0023 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 179.9985 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.9958 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.0035 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.005 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.9952 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.9958 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.004 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0008 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.9995 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.999 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0003 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,2) 114.1731 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) -7.3533 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) -124.2457 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,2) -114.1049 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) 124.3688 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) 7.4764 calculate D2E/DX2 analytically ! ! D43 D(17,11,14,2) 0.031 calculate D2E/DX2 analytically ! ! D44 D(17,11,14,15) -121.4954 calculate D2E/DX2 analytically ! ! D45 D(17,11,14,16) 121.6122 calculate D2E/DX2 analytically ! ! D46 D(13,11,17,1) 114.1026 calculate D2E/DX2 analytically ! ! D47 D(13,11,17,18) -7.4322 calculate D2E/DX2 analytically ! ! D48 D(13,11,17,19) -124.3382 calculate D2E/DX2 analytically ! ! D49 D(14,11,17,1) -0.0155 calculate D2E/DX2 analytically ! ! D50 D(14,11,17,18) -121.5502 calculate D2E/DX2 analytically ! ! D51 D(14,11,17,19) 121.5437 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 -6.890237 -1.276501 0.036219 2 6 0 -5.473285 -1.241206 0.105425 3 6 0 -4.799991 -0.023180 0.039521 4 6 0 -5.535151 1.163243 -0.095592 5 6 0 -6.928914 1.128446 -0.163837 6 6 0 -7.613767 -0.093437 -0.098148 7 1 0 -3.713327 0.009123 0.092234 8 1 0 -5.011173 2.116981 -0.147336 9 1 0 -7.492173 2.055021 -0.268882 10 1 0 -8.700629 -0.115402 -0.151782 11 16 0 -6.130394 -3.755764 0.279113 12 8 0 -6.052414 -4.591307 -0.899028 13 8 0 -6.177682 -4.386191 1.580116 14 6 0 -4.806424 -2.566641 0.247901 15 1 0 -4.091858 -2.754560 -0.580365 16 1 0 -4.178946 -2.611987 1.162267 17 6 0 -7.501163 -2.633902 0.117040 18 1 0 -8.210855 -2.711485 0.967120 19 1 0 -8.122954 -2.854766 -0.775485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419080 0.000000 3 C 2.437202 1.393290 0.000000 4 C 2.793919 2.413630 1.402254 0.000000 5 C 2.413563 2.794031 2.428973 1.395867 0.000000 6 C 1.393266 2.437310 2.818018 2.428970 1.402261 7 H 3.427641 2.158923 1.088422 2.164790 3.414448 8 H 3.883336 3.399244 2.158658 1.089425 2.157593 9 H 3.399184 3.883442 3.414949 2.157599 1.089420 10 H 2.158939 3.427731 3.906415 3.414432 2.164781 11 S 2.604439 2.604796 3.969832 4.969039 4.968838 12 O 3.544653 3.545066 4.828790 5.833345 5.833037 13 O 3.544224 3.544265 4.827766 5.832414 5.832404 14 C 2.459989 1.490564 2.551991 3.815896 4.281140 15 H 3.224245 2.160761 2.888970 4.203246 4.827019 16 H 3.225307 2.161311 2.889321 4.204029 4.828220 17 C 1.490737 2.460086 3.757420 4.281206 3.815969 18 H 2.160969 3.224675 4.440880 4.827242 4.203273 19 H 2.160873 3.224953 4.441193 4.827357 4.203073 6 7 8 9 10 6 C 0.000000 7 H 3.906430 0.000000 8 H 3.414947 2.486939 0.000000 9 H 2.158659 4.312283 2.484748 0.000000 10 H 1.088406 4.994821 4.312267 2.486929 0.000000 11 S 3.969303 4.477892 5.993635 5.993327 4.477055 12 O 4.828050 5.255271 6.830106 6.829616 5.254060 13 O 4.827695 5.254105 6.829061 6.829047 5.253986 14 C 3.757348 2.802437 4.704726 5.370295 4.618783 15 H 4.440490 2.869428 4.976401 5.898409 5.328190 16 H 4.441816 2.869144 4.977027 5.899713 5.329661 17 C 2.552047 4.618863 5.370366 4.704786 2.802468 18 H 2.888855 5.328686 5.898649 4.976322 2.869053 19 H 2.888424 5.329128 5.898815 4.975996 2.868245 11 12 13 14 15 11 S 0.000000 12 O 1.446453 0.000000 13 O 1.446473 2.490767 0.000000 14 C 1.779856 2.639547 2.639301 0.000000 15 H 2.428321 2.705358 3.417683 1.109928 0.000000 16 H 2.428238 3.417093 2.705059 1.109887 1.750621 17 C 1.778721 2.638693 2.638695 2.698753 3.481995 18 H 2.427384 3.416886 2.704477 3.482587 4.400307 19 H 2.427811 2.705175 3.417338 3.482773 4.037059 16 17 18 19 16 H 0.000000 17 C 3.482830 0.000000 18 H 4.037855 1.110099 0.000000 19 H 4.401025 1.109957 1.750694 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 -0.698605 -0.709354 0.000001 2 6 0 -0.698777 0.709726 -0.000055 3 6 0 -1.903911 1.408945 0.000057 4 6 0 -3.112377 0.697661 0.000094 5 6 0 -3.112143 -0.698206 -0.000027 6 6 0 -1.903423 -1.409072 -0.000083 7 1 0 -1.909289 2.497354 0.000083 8 1 0 -4.056099 1.241937 0.000206 9 1 0 -4.055669 -1.242811 -0.000077 10 1 0 -1.908426 -2.497467 -0.000170 11 16 0 1.807419 -0.000165 0.000017 12 8 0 2.543595 -0.000499 -1.245082 13 8 0 2.542670 0.000524 1.245684 14 6 0 0.647392 1.349733 -0.000697 15 1 0 0.780537 2.018141 -0.876736 16 1 0 0.781507 2.019785 0.873885 17 6 0 0.647918 -1.349019 0.000150 18 1 0 0.781214 -2.018070 0.875892 19 1 0 0.780968 -2.018917 -0.874801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277016 0.6758342 0.5999896 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9560914094 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) = -0.101644798970 A.U. after 2 cycles NFock= 1 Conv=0.28D-08 -V/T= 0.9971 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=2.38D-01 Max=3.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.00D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.41D-07 Max=9.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.85D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.91D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.57 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 -- -1.17794 -1.11937 -1.04463 -1.03178 -0.99817 Alpha occ. eigenvalues -- -0.91466 -0.89282 -0.79313 -0.76058 -0.72276 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59578 -0.59535 -0.55561 Alpha occ. eigenvalues -- -0.54859 -0.53902 -0.53412 -0.52354 -0.52250 Alpha occ. eigenvalues -- -0.48038 -0.47610 -0.45930 -0.43301 -0.42812 Alpha occ. eigenvalues -- -0.42109 -0.40655 -0.37289 -0.36104 Alpha virt. eigenvalues -- -0.00757 -0.00750 0.02415 0.07689 0.09664 Alpha virt. eigenvalues -- 0.10710 0.12244 0.13358 0.13878 0.14559 Alpha virt. eigenvalues -- 0.15937 0.16279 0.16473 0.16961 0.17225 Alpha virt. eigenvalues -- 0.17726 0.18791 0.19783 0.20409 0.20667 Alpha virt. eigenvalues -- 0.20944 0.21150 0.21492 0.32228 0.32736 Alpha virt. eigenvalues -- 0.32965 0.34540 0.36210 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957082 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956945 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169638 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137172 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137245 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169601 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842456 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848850 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848846 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842475 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.555350 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924269 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.924302 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797053 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772921 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772916 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797364 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772748 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772766 Mulliken charges: 1 1 C 0.042918 2 C 0.043055 3 C -0.169638 4 C -0.137172 5 C -0.137245 6 C -0.169601 7 H 0.157544 8 H 0.151150 9 H 0.151154 10 H 0.157525 11 S 2.444650 12 O -0.924269 13 O -0.924302 14 C -0.797053 15 H 0.227079 16 H 0.227084 17 C -0.797364 18 H 0.227252 19 H 0.227234 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042918 2 C 0.043055 3 C -0.012094 4 C 0.013978 5 C 0.013909 6 C -0.012077 11 S 2.444650 12 O -0.924269 13 O -0.924302 14 C -0.342890 17 C -0.342879 APT charges: 1 1 C 0.135037 2 C 0.135094 3 C -0.190130 4 C -0.187191 5 C -0.187548 6 C -0.189921 7 H 0.187841 8 H 0.190319 9 H 0.190329 10 H 0.187809 11 S 3.461758 12 O -1.257675 13 O -1.257631 14 C -1.152362 15 H 0.271740 16 H 0.271818 17 C -1.153197 18 H 0.271992 19 H 0.272002 Sum of APT charges = 0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135037 2 C 0.135094 3 C -0.002288 4 C 0.003127 5 C 0.002781 6 C -0.002112 11 S 3.461758 12 O -1.257675 13 O -1.257631 14 C -0.608804 17 C -0.609202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5870 Y= -0.0048 Z= -0.0025 Tot= 5.5870 N-N= 3.409560914094D+02 E-N=-6.097538770885D+02 KE=-3.445634471833D+01 Exact polarizability: 112.835 -0.011 89.440 -0.002 0.004 42.431 Approx polarizability: 83.509 -0.007 79.033 -0.003 0.005 32.954 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 --- -5.2678 -2.0884 -0.1584 -0.0094 0.0674 2.4913 Low frequencies --- 51.5172 127.8674 230.4122 Diagonal vibrational polarizability: 47.8186590 41.0137392 108.9675945 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 -- 51.5142 127.8674 230.4122 Red. masses -- 5.0474 3.8462 3.5027 Frc consts -- 0.0079 0.0371 0.1096 IR Inten -- 7.7738 0.0000 12.2098 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 8 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 9 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 10 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 11 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 12 8 0.23 0.00 0.13 0.00 -0.18 0.00 0.08 0.00 -0.01 13 8 -0.23 0.00 0.13 0.00 0.18 0.00 -0.08 0.00 -0.01 14 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 15 1 -0.01 -0.14 -0.33 -0.07 -0.13 -0.23 -0.15 -0.13 -0.19 16 1 0.01 0.14 -0.33 0.07 0.13 -0.23 0.15 0.13 -0.19 17 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 18 1 0.01 -0.14 -0.33 -0.07 0.13 0.23 0.15 -0.13 -0.19 19 1 -0.01 0.14 -0.33 0.07 -0.13 0.23 -0.15 0.13 -0.19 4 5 6 A A A Frequencies -- 263.4500 298.7553 299.2902 Red. masses -- 3.2581 10.6858 5.9181 Frc consts -- 0.1332 0.5619 0.3123 IR Inten -- 0.0001 13.2370 20.8191 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.16 0.05 0.00 0.04 0.25 0.00 2 6 0.00 0.00 -0.03 -0.17 0.03 0.00 -0.01 0.25 0.00 3 6 0.00 0.00 0.02 -0.23 -0.03 0.00 -0.14 0.04 0.00 4 6 0.00 0.00 0.04 -0.24 -0.03 0.00 -0.04 -0.16 0.00 5 6 0.00 0.00 -0.04 -0.22 -0.03 0.00 0.09 -0.16 0.00 6 6 0.00 0.00 -0.02 -0.18 0.04 0.00 0.18 0.04 0.00 7 1 0.00 0.00 0.03 -0.27 -0.03 0.00 -0.35 0.04 0.00 8 1 0.00 0.00 0.09 -0.24 -0.03 0.00 -0.12 -0.28 0.00 9 1 0.00 0.00 -0.09 -0.20 -0.07 0.00 0.16 -0.28 0.00 10 1 0.00 0.00 -0.03 -0.15 0.04 0.00 0.39 0.04 0.00 11 16 0.00 0.00 0.00 0.14 0.00 0.00 -0.01 0.01 0.00 12 8 0.00 0.22 0.00 0.41 -0.04 0.16 -0.04 -0.23 -0.01 13 8 0.00 -0.22 0.00 0.41 -0.04 -0.16 -0.04 -0.23 0.01 14 6 0.00 0.00 -0.18 -0.07 -0.09 0.00 0.06 0.17 0.00 15 1 -0.03 -0.24 -0.38 -0.08 -0.09 0.00 0.11 0.14 0.00 16 1 0.03 0.24 -0.38 -0.08 -0.09 0.00 0.11 0.14 0.00 17 6 0.00 0.00 0.18 -0.09 0.14 0.00 -0.04 0.14 0.00 18 1 -0.03 0.24 0.38 -0.12 0.13 0.00 -0.09 0.12 0.00 19 1 0.03 -0.24 0.38 -0.12 0.13 0.00 -0.09 0.12 0.00 7 8 9 A A A Frequencies -- 324.9996 404.0354 450.0399 Red. masses -- 2.6823 2.5576 6.7352 Frc consts -- 0.1669 0.2460 0.8037 IR Inten -- 7.9827 14.2742 151.1705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 0.05 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.05 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 7 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 8 1 0.00 0.00 -0.04 0.00 0.00 0.11 0.11 0.15 0.00 9 1 0.00 0.00 -0.04 0.00 0.00 0.11 -0.11 0.15 0.00 10 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 11 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 12 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 13 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 14 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 15 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 16 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 17 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 18 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 19 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9403 495.8950 535.1983 Red. masses -- 2.3522 12.5994 6.0899 Frc consts -- 0.2868 1.8255 1.0277 IR Inten -- 0.0001 151.5704 0.4703 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 -0.01 -0.01 0.00 0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 -0.01 0.01 0.00 -0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 0.13 0.16 0.00 -0.18 0.10 0.00 4 6 0.00 0.00 0.19 0.25 0.00 0.00 -0.20 0.17 0.00 5 6 0.00 0.00 -0.19 0.25 0.00 0.00 0.20 0.17 0.00 6 6 0.00 0.00 0.09 0.13 -0.16 0.00 0.18 0.10 0.00 7 1 0.00 0.00 -0.20 0.14 0.15 0.00 -0.04 0.10 0.00 8 1 0.00 0.00 0.56 0.19 -0.09 0.00 -0.28 0.00 0.00 9 1 0.00 0.00 -0.56 0.19 0.09 0.00 0.28 0.00 0.00 10 1 0.00 0.00 0.20 0.14 -0.15 0.00 0.04 0.10 0.00 11 16 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.17 0.00 0.36 0.00 -0.06 0.00 13 8 0.00 0.00 0.00 0.17 0.00 -0.36 0.00 -0.06 0.00 14 6 0.00 0.00 0.00 -0.12 0.11 0.00 -0.23 -0.11 0.00 15 1 0.10 0.13 0.13 -0.09 0.15 0.02 -0.27 -0.12 -0.01 16 1 -0.10 -0.13 0.13 -0.09 0.15 -0.02 -0.28 -0.12 0.01 17 6 0.00 0.00 0.00 -0.12 -0.12 0.00 0.23 -0.11 0.00 18 1 0.10 -0.13 -0.13 -0.09 -0.15 -0.02 0.27 -0.12 -0.01 19 1 -0.10 0.13 -0.13 -0.09 -0.15 0.02 0.27 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9571 637.9607 796.5418 Red. masses -- 6.5184 2.5558 1.1838 Frc consts -- 1.3231 0.6129 0.4425 IR Inten -- 23.0063 0.0000 43.7297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 -0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 1 0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 8 1 0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 9 1 0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 10 1 0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 11 16 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 -0.09 0.00 0.01 0.00 -0.01 0.00 0.01 13 8 -0.01 0.00 0.09 0.00 -0.01 0.00 0.01 0.00 0.01 14 6 -0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 15 1 -0.16 -0.21 -0.02 0.18 0.22 0.15 0.06 0.09 0.06 16 1 -0.16 -0.21 0.02 -0.18 -0.22 0.15 -0.06 -0.09 0.06 17 6 -0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 18 1 -0.16 0.21 0.02 0.18 -0.22 -0.15 -0.06 0.09 0.06 19 1 -0.16 0.21 -0.02 -0.18 0.22 -0.15 0.06 -0.09 0.06 16 17 18 A A A Frequencies -- 798.1811 824.5770 850.3388 Red. masses -- 4.5335 5.8566 6.3740 Frc consts -- 1.7017 2.3461 2.7155 IR Inten -- 38.3856 11.8976 198.6720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.09 0.05 0.00 0.00 0.02 0.00 2 6 -0.01 0.01 0.00 -0.09 0.05 0.00 0.00 0.02 0.00 3 6 -0.03 0.06 0.00 0.05 0.24 0.00 -0.05 0.02 0.00 4 6 0.03 0.01 0.00 0.28 -0.17 0.00 -0.08 0.01 0.00 5 6 0.03 -0.01 0.00 -0.28 -0.17 0.00 0.08 0.01 0.00 6 6 -0.03 -0.06 0.00 -0.05 0.24 0.00 0.05 0.01 0.00 7 1 -0.03 0.06 0.00 -0.15 0.22 0.00 -0.10 0.01 0.00 8 1 -0.01 -0.06 0.00 0.30 -0.08 0.00 -0.13 -0.10 0.00 9 1 -0.01 0.06 0.00 -0.30 -0.08 0.00 0.13 -0.09 0.00 10 1 -0.04 -0.06 0.00 0.15 0.22 0.00 0.09 0.01 0.00 11 16 0.12 0.00 0.00 0.00 0.04 0.00 0.00 0.25 0.00 12 8 0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 -0.02 0.00 13 8 0.04 0.00 0.07 0.00 -0.02 0.00 0.00 -0.02 0.00 14 6 -0.15 0.33 0.00 -0.13 -0.14 0.00 0.24 -0.29 0.00 15 1 -0.26 0.33 0.02 -0.20 -0.13 -0.02 0.25 -0.27 -0.03 16 1 -0.26 0.33 -0.02 -0.20 -0.13 0.02 0.25 -0.26 0.03 17 6 -0.15 -0.32 0.00 0.13 -0.14 0.00 -0.24 -0.30 0.00 18 1 -0.26 -0.32 -0.02 0.20 -0.13 -0.02 -0.26 -0.28 -0.03 19 1 -0.26 -0.32 0.02 0.20 -0.13 0.02 -0.26 -0.28 0.03 19 20 21 A A A Frequencies -- 874.6815 885.1031 900.2785 Red. masses -- 1.4861 2.9391 1.8409 Frc consts -- 0.6699 1.3566 0.8791 IR Inten -- 0.0010 11.9006 61.6554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.03 -0.11 0.00 0.00 0.00 0.05 2 6 0.00 0.00 -0.06 -0.03 0.11 0.00 0.00 0.00 0.05 3 6 0.00 0.00 -0.06 -0.08 0.17 0.00 0.00 0.00 0.02 4 6 0.00 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 -0.05 6 6 0.00 0.00 0.06 -0.08 -0.17 0.00 0.00 0.00 0.02 7 1 0.00 0.00 0.42 -0.26 0.16 0.00 0.00 0.00 -0.07 8 1 0.00 0.00 0.18 -0.13 -0.10 0.00 0.00 0.00 0.30 9 1 0.00 0.00 -0.18 -0.13 0.10 0.00 0.00 0.00 0.29 10 1 0.00 0.00 -0.42 -0.26 -0.16 0.00 0.00 0.00 -0.08 11 16 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 0.06 13 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 0.06 14 6 0.00 0.00 0.12 0.17 0.08 0.00 0.00 0.00 -0.15 15 1 0.06 -0.32 -0.16 0.37 0.08 0.03 -0.06 0.39 0.18 16 1 -0.07 0.32 -0.16 0.37 0.08 -0.03 0.06 -0.39 0.18 17 6 0.00 0.00 -0.12 0.17 -0.08 0.00 0.00 0.00 -0.15 18 1 0.06 0.32 0.16 0.37 -0.08 -0.03 0.06 0.39 0.18 19 1 -0.06 -0.32 0.16 0.37 -0.08 0.03 -0.06 -0.39 0.18 22 23 24 A A A Frequencies -- 913.2637 956.4888 983.6256 Red. masses -- 1.4445 1.4842 1.6451 Frc consts -- 0.7098 0.8000 0.9378 IR Inten -- 0.0016 1.9864 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 8 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 9 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 10 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 11 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 14 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 -0.16 0.21 0.09 -0.17 0.10 0.03 0.07 -0.02 0.00 16 1 0.16 -0.21 0.09 0.17 -0.09 0.03 -0.07 0.02 0.00 17 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 18 1 -0.16 -0.21 -0.09 0.17 0.10 0.03 0.06 0.02 0.00 19 1 0.16 0.21 -0.09 -0.17 -0.10 0.03 -0.06 -0.02 0.00 25 26 27 A A A Frequencies -- 1028.4884 1036.1549 1052.5030 Red. masses -- 15.5926 1.2136 1.1904 Frc consts -- 9.7178 0.7677 0.7770 IR Inten -- 438.1716 93.2921 0.0030 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 2 6 0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 3 6 -0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 4 6 0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 7 1 0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 8 1 -0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 1 -0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 1 0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 11 16 0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 8 -0.32 0.00 0.50 -0.02 0.00 0.03 0.00 0.00 0.00 13 8 -0.32 0.00 -0.50 0.02 0.00 0.03 0.00 0.00 0.00 14 6 0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 15 1 -0.11 -0.07 -0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 16 1 -0.12 -0.07 0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 17 6 0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 18 1 -0.12 0.07 0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 19 1 -0.11 0.07 -0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 28 29 30 A A A Frequencies -- 1076.2230 1136.9535 1146.4171 Red. masses -- 3.4448 1.4864 1.5253 Frc consts -- 2.3508 1.1321 1.1811 IR Inten -- 77.0857 16.6274 7.7469 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 2 6 0.06 -0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 3 6 -0.18 0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 4 6 0.06 0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 5 6 0.06 -0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 6 6 -0.18 -0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 7 1 0.49 0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 8 1 -0.23 -0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 9 1 -0.23 0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 10 1 0.49 -0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 11 16 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 8 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.07 0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 15 1 0.00 0.03 0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 16 1 0.00 0.03 -0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 17 6 0.07 -0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 18 1 0.00 -0.03 -0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 19 1 0.00 -0.03 0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.6813 1204.3304 1209.2471 Red. masses -- 6.3854 1.1306 1.1625 Frc consts -- 5.2890 0.9662 1.0016 IR Inten -- 627.7060 130.4168 30.2114 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 1 0.00 0.00 0.01 -0.24 0.01 0.00 0.11 -0.01 0.00 8 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.07 -0.15 0.00 9 1 0.00 0.00 0.00 0.02 -0.02 0.00 -0.07 0.16 0.00 10 1 0.00 0.00 0.01 0.24 0.01 0.00 0.12 0.01 0.00 11 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.07 0.04 -0.06 0.00 -0.05 0.06 0.00 15 1 -0.33 0.26 0.09 -0.19 0.35 0.26 0.19 -0.34 -0.26 16 1 0.33 -0.26 0.09 -0.19 0.35 -0.26 0.19 -0.34 0.26 17 6 0.00 0.00 -0.07 -0.04 -0.05 0.00 -0.05 -0.06 0.00 18 1 0.33 0.26 0.09 0.18 0.34 0.26 0.19 0.35 0.27 19 1 -0.33 -0.26 0.10 0.18 0.34 -0.26 0.19 0.35 -0.27 34 35 36 A A A Frequencies -- 1219.2814 1232.4279 1246.5740 Red. masses -- 1.1974 1.2284 1.3712 Frc consts -- 1.0488 1.0993 1.2554 IR Inten -- 55.8345 119.5848 291.7661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 0.03 0.00 -0.03 0.03 0.00 2 6 0.07 0.03 0.00 0.02 -0.03 0.00 -0.03 -0.03 0.00 3 6 0.03 0.00 0.00 -0.05 0.02 0.00 -0.05 -0.04 0.00 4 6 -0.02 0.01 0.00 0.02 0.05 0.00 0.06 0.02 0.00 5 6 0.02 0.01 0.00 0.02 -0.05 0.00 0.06 -0.02 0.00 6 6 -0.03 0.00 0.00 -0.05 -0.02 0.00 -0.05 0.04 0.00 7 1 -0.05 0.00 0.00 -0.31 0.02 0.00 -0.05 -0.04 0.00 8 1 -0.15 -0.22 0.00 0.25 0.44 0.00 0.21 0.26 0.00 9 1 0.14 -0.21 0.00 0.25 -0.44 0.00 0.21 -0.27 0.00 10 1 0.05 0.00 0.00 -0.31 -0.02 0.00 -0.05 0.04 0.00 11 16 0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 0.00 0.00 0.04 0.03 0.00 -0.08 0.00 0.00 15 1 -0.39 -0.15 -0.19 -0.14 -0.16 -0.17 0.39 0.09 0.15 16 1 -0.39 -0.15 0.19 -0.14 -0.16 0.17 0.39 0.09 -0.15 17 6 -0.04 0.00 0.00 0.04 -0.03 0.00 -0.08 0.00 0.00 18 1 0.40 -0.14 -0.18 -0.14 0.16 0.16 0.39 -0.08 -0.14 19 1 0.40 -0.14 0.18 -0.14 0.16 -0.16 0.39 -0.08 0.14 37 38 39 A A A Frequencies -- 1255.9879 1288.5626 1374.1780 Red. masses -- 1.9414 1.5744 3.9715 Frc consts -- 1.8044 1.5402 4.4186 IR Inten -- 52.2130 0.2220 58.3328 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.00 0.00 2 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 3 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 4 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 5 6 -0.02 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 6 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 7 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.48 0.09 0.00 8 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 9 1 -0.07 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 10 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.48 -0.09 0.00 11 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 13 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 14 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 15 1 0.02 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 16 1 0.02 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 17 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 18 1 -0.03 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 19 1 -0.03 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 40 41 42 A A A Frequencies -- 1498.4874 1519.2278 1642.0086 Red. masses -- 5.1525 5.5878 10.3534 Frc consts -- 6.8167 7.5986 16.4468 IR Inten -- 6.2143 78.2332 0.7185 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 0.00 -0.22 0.29 0.00 -0.21 -0.34 0.00 2 6 -0.21 0.07 0.00 -0.22 -0.29 0.00 -0.21 0.34 0.00 3 6 -0.07 -0.19 0.00 0.23 -0.01 0.00 0.08 -0.21 0.00 4 6 0.25 0.17 0.00 -0.06 0.07 0.00 0.11 0.45 0.00 5 6 -0.25 0.17 0.00 -0.06 -0.07 0.00 0.11 -0.45 0.00 6 6 0.07 -0.19 0.00 0.23 0.01 0.00 0.07 0.21 0.00 7 1 0.01 -0.16 0.00 -0.46 -0.03 0.00 -0.08 -0.12 0.00 8 1 -0.17 -0.50 0.00 -0.16 -0.14 0.00 -0.15 -0.11 0.00 9 1 0.17 -0.50 0.00 -0.16 0.14 0.00 -0.15 0.11 0.00 10 1 -0.01 -0.16 0.00 -0.46 0.03 0.00 -0.08 0.12 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.08 0.01 0.00 0.08 0.07 0.00 0.05 0.00 0.00 15 1 -0.05 0.03 0.01 0.13 0.02 0.02 -0.09 0.02 -0.02 16 1 -0.05 0.03 -0.01 0.13 0.02 -0.02 -0.09 0.02 0.02 17 6 -0.08 0.01 0.00 0.08 -0.07 0.00 0.05 0.00 0.00 18 1 0.05 0.03 0.01 0.13 -0.02 -0.02 -0.09 -0.02 0.02 19 1 0.05 0.03 -0.01 0.13 -0.02 0.02 -0.09 -0.02 -0.02 43 44 45 A A A Frequencies -- 1659.9095 2657.8235 2659.1515 Red. masses -- 11.3507 1.0841 1.0854 Frc consts -- 18.4264 4.5120 4.5218 IR Inten -- 2.6507 2.8241 323.6315 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.22 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.22 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 15 1 -0.03 0.02 0.03 -0.06 -0.29 0.34 0.07 0.35 -0.41 16 1 -0.03 0.02 -0.03 0.06 0.29 0.34 -0.07 -0.35 -0.41 17 6 -0.05 0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.05 18 1 0.03 0.02 0.03 -0.07 0.35 -0.41 -0.06 0.29 -0.34 19 1 0.03 0.02 -0.03 0.07 -0.35 -0.41 0.06 -0.29 -0.34 46 47 48 A A A Frequencies -- 2739.9198 2745.2912 2747.2000 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6434 4.6762 4.7539 IR Inten -- 267.4797 24.4235 4.0235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 1 0.00 0.12 0.00 0.00 -0.19 0.00 0.00 0.28 0.00 8 1 0.06 -0.03 0.00 0.01 0.00 0.00 0.55 -0.32 0.00 9 1 -0.06 -0.03 0.00 0.02 0.01 0.00 -0.55 -0.32 0.00 10 1 0.00 0.13 0.00 0.00 0.17 0.00 0.00 0.28 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 15 1 -0.06 -0.29 0.38 0.06 0.29 -0.39 0.01 0.05 -0.07 16 1 -0.06 -0.29 -0.38 0.06 0.29 0.39 0.01 0.05 0.07 17 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 18 1 0.06 -0.30 0.39 0.06 -0.28 0.37 -0.01 0.04 -0.06 19 1 0.06 -0.30 -0.40 0.06 -0.28 -0.38 -0.01 0.04 0.06 49 50 51 A A A Frequencies -- 2753.8465 2758.3286 2767.5660 Red. masses -- 1.0701 1.0722 1.0783 Frc consts -- 4.7812 4.8065 4.8662 IR Inten -- 88.6009 330.4018 81.5659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 -0.04 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 5 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 8 1 0.45 -0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 0.00 9 1 0.45 0.26 0.00 0.25 0.14 0.00 -0.41 -0.24 0.00 10 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 0.01 0.05 -0.06 0.01 0.04 -0.05 0.01 0.06 -0.08 16 1 0.01 0.05 0.06 0.01 0.04 0.05 0.01 0.06 0.08 17 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 18 1 0.01 -0.05 0.06 -0.01 0.04 -0.05 0.01 -0.06 0.08 19 1 0.01 -0.05 -0.06 -0.01 0.04 0.05 0.01 -0.06 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 713.985072670.390503007.95421 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00005 Z 0.00000 0.00005 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12131 0.03243 0.02879 Rotational constants (GHZ): 2.52770 0.67583 0.59999 Zero-point vibrational energy 357600.7 (Joules/Mol) 85.46861 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.12 183.97 331.51 379.05 429.84 (Kelvin) 430.61 467.60 581.32 647.51 654.56 713.48 770.03 844.50 917.88 1146.04 1148.40 1186.38 1223.45 1258.47 1273.46 1295.30 1313.98 1376.17 1415.22 1479.76 1490.79 1514.32 1548.44 1635.82 1649.44 1705.93 1732.76 1739.83 1754.27 1773.19 1793.54 1807.08 1853.95 1977.13 2155.99 2185.83 2362.48 2388.24 3824.01 3825.92 3942.13 3949.86 3952.60 3962.17 3968.61 3981.91 Zero-point correction= 0.136203 (Hartree/Particle) Thermal correction to Energy= 0.145235 Thermal correction to Enthalpy= 0.146179 Thermal correction to Gibbs Free Energy= 0.101644 Sum of electronic and zero-point Energies= 0.034558 Sum of electronic and thermal Energies= 0.043590 Sum of electronic and thermal Enthalpies= 0.044534 Sum of electronic and thermal Free Energies= 0.000000 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.136 35.994 93.731 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.359 30.033 22.337 Vibration 1 0.596 1.977 4.758 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.625 1.285 Vibration 8 0.769 1.461 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.668 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176566D-46 -46.753094 -107.652977 Total V=0 0.786614D+16 15.895761 36.601343 Vib (Bot) 0.240590D-60 -60.618722 -139.579765 Vib (Bot) 1 0.401234D+01 0.603397 1.389374 Vib (Bot) 2 0.159520D+01 0.202814 0.466997 Vib (Bot) 3 0.854655D+00 -0.068209 -0.157057 Vib (Bot) 4 0.736005D+00 -0.133119 -0.306519 Vib (Bot) 5 0.637009D+00 -0.195855 -0.450972 Vib (Bot) 6 0.635680D+00 -0.196762 -0.453061 Vib (Bot) 7 0.576670D+00 -0.239072 -0.550484 Vib (Bot) 8 0.439834D+00 -0.356712 -0.821359 Vib (Bot) 9 0.381037D+00 -0.419033 -0.964859 Vib (Bot) 10 0.375429D+00 -0.425472 -0.979685 Vib (Bot) 11 0.332633D+00 -0.478035 -1.100716 Vib (Bot) 12 0.297373D+00 -0.526699 -1.212769 Vib (Bot) 13 0.257803D+00 -0.588713 -1.355561 Vib (V=0) 0.107185D+03 2.030133 4.674555 Vib (V=0) 1 0.454337D+01 0.657378 1.513669 Vib (V=0) 2 0.217172D+01 0.336804 0.775520 Vib (V=0) 3 0.149017D+01 0.173236 0.398890 Vib (V=0) 4 0.138978D+01 0.142945 0.329143 Vib (V=0) 5 0.130980D+01 0.117206 0.269876 Vib (V=0) 6 0.130876D+01 0.116859 0.269078 Vib (V=0) 7 0.126325D+01 0.101489 0.233687 Vib (V=0) 8 0.116592D+01 0.066670 0.153513 Vib (V=0) 9 0.112864D+01 0.052556 0.121014 Vib (V=0) 10 0.112526D+01 0.051252 0.118012 Vib (V=0) 11 0.110054D+01 0.041605 0.095798 Vib (V=0) 12 0.108175D+01 0.034126 0.078578 Vib (V=0) 13 0.106255D+01 0.026349 0.060671 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857263D+06 5.933114 13.661500 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052639 -0.000057536 0.000005236 2 6 0.000047181 0.000005522 0.000007580 3 6 0.000002744 -0.000054456 0.000004594 4 6 -0.000034456 0.000033798 -0.000001906 5 6 0.000030185 0.000032724 -0.000001929 6 6 0.000012028 -0.000041430 0.000010450 7 1 0.000002979 0.000007874 -0.000000289 8 1 0.000009086 -0.000005003 0.000000199 9 1 -0.000008803 -0.000003971 0.000000007 10 1 -0.000008118 0.000006468 0.000000252 11 16 0.000337310 -0.000143135 0.000032004 12 8 0.000005998 0.000016538 -0.000018110 13 8 -0.000011675 0.000012210 0.000003356 14 6 -0.000109619 -0.000034894 -0.000041780 15 1 0.000014661 -0.000031137 0.000027032 16 1 -0.000000346 0.000006371 -0.000012189 17 6 -0.000228238 0.000302721 0.000028153 18 1 -0.000000184 -0.000011134 -0.000054201 19 1 -0.000008094 -0.000041529 0.000011540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337310 RMS 0.000075033 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000289311 RMS 0.000033838 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 --- 0.00116 0.00560 0.01162 0.01232 0.01331 Eigenvalues --- 0.01632 0.02166 0.02714 0.02749 0.02811 Eigenvalues --- 0.03022 0.03179 0.03313 0.03672 0.05549 Eigenvalues --- 0.05681 0.06375 0.07003 0.07300 0.08661 Eigenvalues --- 0.08944 0.09128 0.10763 0.10945 0.10968 Eigenvalues --- 0.12947 0.14907 0.15379 0.15464 0.16234 Eigenvalues --- 0.16671 0.21489 0.22342 0.24306 0.25042 Eigenvalues --- 0.25165 0.26294 0.26405 0.27481 0.28071 Eigenvalues --- 0.28334 0.28533 0.36948 0.39101 0.46369 Eigenvalues --- 0.46688 0.51650 0.52346 0.53731 0.54455 Eigenvalues --- 0.68748 Angle between quadratic step and forces= 59.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048410 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68167 0.00005 0.00000 0.00020 0.00020 2.68187 R2 2.63289 -0.00001 0.00000 -0.00009 -0.00009 2.63280 R3 2.81709 -0.00006 0.00000 -0.00035 -0.00035 2.81674 R4 2.63294 -0.00002 0.00000 -0.00014 -0.00014 2.63280 R5 2.81676 0.00000 0.00000 -0.00002 -0.00002 2.81674 R6 2.64988 0.00003 0.00000 0.00016 0.00016 2.65004 R7 2.05682 0.00000 0.00000 0.00001 0.00001 2.05683 R8 2.63781 -0.00001 0.00000 -0.00014 -0.00014 2.63767 R9 2.05872 0.00000 0.00000 -0.00001 -0.00001 2.05870 R10 2.64989 0.00003 0.00000 0.00015 0.00015 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05679 0.00001 0.00000 0.00004 0.00004 2.05683 R13 2.73340 0.00001 0.00000 -0.00002 -0.00002 2.73338 R14 2.73344 0.00000 0.00000 -0.00006 -0.00006 2.73338 R15 3.36344 -0.00012 0.00000 -0.00066 -0.00066 3.36278 R16 3.36130 0.00029 0.00000 0.00148 0.00148 3.36278 R17 2.09746 -0.00001 0.00000 0.00001 0.00001 2.09747 R18 2.09738 -0.00001 0.00000 0.00009 0.00009 2.09747 R19 2.09778 -0.00004 0.00000 -0.00031 -0.00031 2.09747 R20 2.09752 0.00000 0.00000 -0.00005 -0.00005 2.09747 A1 2.09683 -0.00001 0.00000 -0.00014 -0.00014 2.09669 A2 2.01441 0.00001 0.00000 0.00012 0.00012 2.01453 A3 2.17195 0.00000 0.00000 0.00002 0.00002 2.17197 A4 2.09665 -0.00001 0.00000 0.00004 0.00004 2.09669 A5 2.01447 0.00003 0.00000 0.00005 0.00005 2.01453 A6 2.17206 -0.00002 0.00000 -0.00009 -0.00009 2.17197 A7 2.08388 0.00001 0.00000 0.00005 0.00005 2.08392 A8 2.10147 0.00000 0.00000 0.00011 0.00011 2.10158 A9 2.09784 -0.00001 0.00000 -0.00016 -0.00016 2.09768 A10 2.10261 0.00000 0.00000 -0.00004 -0.00004 2.10257 A11 2.08647 -0.00001 0.00000 -0.00013 -0.00013 2.08634 A12 2.09410 0.00001 0.00000 0.00018 0.00018 2.09428 A13 2.10260 0.00000 0.00000 -0.00003 -0.00003 2.10257 A14 2.09412 0.00001 0.00000 0.00016 0.00016 2.09428 A15 2.08647 -0.00001 0.00000 -0.00013 -0.00013 2.08634 A16 2.08380 0.00001 0.00000 0.00012 0.00012 2.08392 A17 2.10155 0.00000 0.00000 0.00003 0.00003 2.10158 A18 2.09783 -0.00001 0.00000 -0.00016 -0.00016 2.09768 A19 2.07441 0.00002 0.00000 0.00022 0.00022 2.07463 A20 1.90873 -0.00002 0.00000 -0.00006 -0.00006 1.90867 A21 1.90845 0.00001 0.00000 0.00022 0.00022 1.90867 A22 1.90885 -0.00002 0.00000 -0.00017 -0.00017 1.90867 A23 1.72165 -0.00001 0.00000 -0.00007 -0.00007 1.72158 A24 1.83689 0.00002 0.00000 0.00018 0.00018 1.83707 A25 1.94685 0.00002 0.00000 0.00047 0.00047 1.94732 A26 1.94766 -0.00002 0.00000 -0.00034 -0.00034 1.94732 A27 1.95937 -0.00002 0.00000 0.00003 0.00003 1.95940 A28 1.95930 0.00000 0.00000 0.00010 0.00010 1.95940 A29 1.81717 -0.00001 0.00000 -0.00043 -0.00043 1.81673 A30 1.83736 -0.00005 0.00000 -0.00028 -0.00028 1.83707 A31 1.94674 0.00003 0.00000 0.00058 0.00058 1.94732 A32 1.94676 0.00004 0.00000 0.00056 0.00056 1.94732 A33 1.95932 0.00002 0.00000 0.00007 0.00007 1.95940 A34 1.96003 -0.00001 0.00000 -0.00063 -0.00063 1.95940 A35 1.81700 -0.00003 0.00000 -0.00026 -0.00026 1.81673 A36 3.98325 0.00000 0.00000 0.00004 0.00004 3.98330 A37 4.07500 -0.00001 0.00000 0.00025 0.00025 4.07525 D1 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D2 -3.14104 0.00000 0.00000 -0.00055 -0.00055 3.14159 D3 -3.14139 0.00000 0.00000 -0.00021 -0.00021 3.14159 D4 0.00055 0.00000 0.00000 -0.00055 -0.00055 0.00000 D5 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D6 3.14146 0.00000 0.00000 0.00014 0.00014 -3.14159 D7 3.14143 0.00000 0.00000 0.00016 0.00016 -3.14159 D8 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D9 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D10 2.12924 0.00001 0.00000 0.00035 0.00035 2.12959 D11 -2.13033 0.00002 0.00000 0.00074 0.00074 -2.12959 D12 3.14148 0.00000 0.00000 0.00011 0.00011 -3.14159 D13 -1.01235 0.00001 0.00000 0.00035 0.00035 -1.01201 D14 1.01126 0.00002 0.00000 0.00074 0.00074 1.01201 D15 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D16 3.14152 0.00000 0.00000 0.00007 0.00007 -3.14159 D17 3.14111 0.00000 0.00000 0.00048 0.00048 -3.14159 D18 -0.00045 0.00000 0.00000 0.00045 0.00045 0.00000 D19 -0.00069 0.00000 0.00000 0.00069 0.00069 0.00000 D20 2.12847 0.00000 0.00000 0.00111 0.00111 2.12959 D21 -2.13024 0.00000 0.00000 0.00065 0.00065 -2.12959 D22 3.14126 0.00000 0.00000 0.00033 0.00033 3.14159 D23 -1.01276 0.00000 0.00000 0.00075 0.00075 -1.01201 D24 1.01171 0.00000 0.00000 0.00030 0.00030 1.01201 D25 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D26 3.14157 0.00000 0.00000 0.00003 0.00003 3.14159 D27 3.14152 0.00000 0.00000 0.00007 0.00007 3.14159 D28 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D29 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D30 -3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14159 D31 -3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14159 D32 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D33 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D34 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D35 -3.14158 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D36 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D37 1.99270 0.00000 0.00000 -0.00080 -0.00080 1.99189 D38 -0.12834 -0.00003 0.00000 -0.00151 -0.00151 -0.12985 D39 -2.16850 -0.00001 0.00000 -0.00105 -0.00105 -2.16954 D40 -1.99151 0.00002 0.00000 -0.00039 -0.00039 -1.99189 D41 2.17064 -0.00001 0.00000 -0.00110 -0.00110 2.16954 D42 0.13049 0.00001 0.00000 -0.00063 -0.00063 0.12985 D43 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D44 -2.12049 -0.00003 0.00000 -0.00125 -0.00125 -2.12175 D45 2.12253 0.00000 0.00000 -0.00079 -0.00079 2.12175 D46 1.99147 0.00000 0.00000 0.00043 0.00043 1.99189 D47 -0.12972 -0.00001 0.00000 -0.00014 -0.00014 -0.12985 D48 -2.17011 0.00002 0.00000 0.00057 0.00057 -2.16954 D49 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D50 -2.12145 -0.00001 0.00000 -0.00030 -0.00030 -2.12175 D51 2.12134 0.00001 0.00000 0.00041 0.00041 2.12175 Item Value Threshold Converged? 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MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 16 22:09:16 2017.