Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023209/Gau-17198.inp" -scrdir="/home/scan-user-1/run/10023209/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17199. 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 24-Nov-2016 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3099844.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.8526 -0.72417 0.44629 C -1.80139 -1.41359 -0.0591 C -0.65596 0.73013 -0.6452 C -1.80163 1.41359 -0.05861 C -2.85275 0.72383 0.44651 H -3.71928 -1.23214 0.86809 H -1.78355 -2.50333 -0.05944 H -1.78398 2.50334 -0.05861 H -3.71955 1.23151 0.8684 C 0.48534 1.41348 -0.99032 H 0.60183 2.46572 -0.75735 H 1.17775 1.09281 -1.76292 C 0.48536 -1.41285 -0.99125 H 1.17778 -1.09176 -1.76365 H 0.60212 -2.46511 -0.7586 C -0.65588 -0.72974 -0.64559 S 1.81054 0.00003 0.37049 O 1.42132 -0.00086 1.74019 O 3.1256 0.00017 -0.1802 Add virtual bond connecting atoms S17 and C10 Dist= 4.47D+00. Add virtual bond connecting atoms S17 and H12 Dist= 4.68D+00. Add virtual bond connecting atoms S17 and C13 Dist= 4.47D+00. Add virtual bond connecting atoms S17 and H14 Dist= 4.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.4573 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4573 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.4599 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3549 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0899 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.084 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.3676 calculate D2E/DX2 analytically ! ! R15 R(12,17) 2.4791 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.084 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.3742 calculate D2E/DX2 analytically ! ! R19 R(13,17) 2.3678 calculate D2E/DX2 analytically ! ! R20 R(14,17) 2.4793 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4239 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.595 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.6236 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 117.7808 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 121.4384 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 121.4127 calculate D2E/DX2 analytically ! ! A6 A(7,2,16) 117.1414 calculate D2E/DX2 analytically ! ! A7 A(4,3,10) 121.3831 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 117.9785 calculate D2E/DX2 analytically ! ! A9 A(10,3,16) 119.8102 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.4122 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.1422 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.4381 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.594 calculate D2E/DX2 analytically ! ! A14 A(1,5,9) 117.7813 calculate D2E/DX2 analytically ! ! A15 A(4,5,9) 121.6241 calculate D2E/DX2 analytically ! ! A16 A(3,10,11) 121.1951 calculate D2E/DX2 analytically ! ! A17 A(3,10,12) 124.1513 calculate D2E/DX2 analytically ! ! A18 A(3,10,17) 91.3549 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 111.7792 calculate D2E/DX2 analytically ! ! A20 A(11,10,17) 113.317 calculate D2E/DX2 analytically ! ! A21 A(14,13,15) 111.7785 calculate D2E/DX2 analytically ! ! A22 A(14,13,16) 124.1578 calculate D2E/DX2 analytically ! ! A23 A(15,13,16) 121.1985 calculate D2E/DX2 analytically ! ! A24 A(15,13,17) 113.2982 calculate D2E/DX2 analytically ! ! A25 A(16,13,17) 91.3467 calculate D2E/DX2 analytically ! ! A26 A(2,16,3) 117.9753 calculate D2E/DX2 analytically ! ! A27 A(2,16,13) 121.3817 calculate D2E/DX2 analytically ! ! A28 A(3,16,13) 119.8147 calculate D2E/DX2 analytically ! ! A29 A(10,17,13) 73.2878 calculate D2E/DX2 analytically ! ! A30 A(10,17,14) 67.9949 calculate D2E/DX2 analytically ! ! A31 A(10,17,18) 113.5936 calculate D2E/DX2 analytically ! ! A32 A(10,17,19) 107.1107 calculate D2E/DX2 analytically ! ! A33 A(12,17,13) 67.9923 calculate D2E/DX2 analytically ! ! A34 A(12,17,14) 52.2817 calculate D2E/DX2 analytically ! ! A35 A(12,17,18) 139.3136 calculate D2E/DX2 analytically ! ! A36 A(12,17,19) 84.4339 calculate D2E/DX2 analytically ! ! A37 A(13,17,18) 113.5686 calculate D2E/DX2 analytically ! ! A38 A(13,17,19) 107.1064 calculate D2E/DX2 analytically ! ! A39 A(14,17,18) 139.2852 calculate D2E/DX2 analytically ! ! A40 A(14,17,19) 84.4319 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 128.5844 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,7) 179.5365 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,16) -1.4908 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,7) -0.1723 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,16) 178.8004 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -0.0039 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -179.723 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) 179.7159 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,9) -0.0033 calculate D2E/DX2 analytically ! ! D9 D(1,2,16,3) 1.4608 calculate D2E/DX2 analytically ! ! D10 D(1,2,16,13) 171.0167 calculate D2E/DX2 analytically ! ! D11 D(7,2,16,3) -179.5241 calculate D2E/DX2 analytically ! ! D12 D(7,2,16,13) -9.9683 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) -171.0009 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,8) 9.9825 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) -1.4449 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,8) 179.5385 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,11) 5.4249 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,12) -153.7831 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,17) 123.9259 calculate D2E/DX2 analytically ! ! D20 D(16,3,10,11) -163.943 calculate D2E/DX2 analytically ! ! D21 D(16,3,10,12) 36.8489 calculate D2E/DX2 analytically ! ! D22 D(16,3,10,17) -45.442 calculate D2E/DX2 analytically ! ! D23 D(4,3,16,2) -0.0116 calculate D2E/DX2 analytically ! ! D24 D(4,3,16,13) -169.7368 calculate D2E/DX2 analytically ! ! D25 D(10,3,16,2) 169.7145 calculate D2E/DX2 analytically ! ! D26 D(10,3,16,13) -0.0108 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,1) 1.4903 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) -178.8015 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,1) -179.5353 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) 0.1729 calculate D2E/DX2 analytically ! ! D31 D(3,10,17,13) 50.4052 calculate D2E/DX2 analytically ! ! D32 D(3,10,17,14) 77.1657 calculate D2E/DX2 analytically ! ! D33 D(3,10,17,18) -58.5256 calculate D2E/DX2 analytically ! ! D34 D(3,10,17,19) 153.6384 calculate D2E/DX2 analytically ! ! D35 D(11,10,17,13) 175.4607 calculate D2E/DX2 analytically ! ! D36 D(11,10,17,14) -157.7788 calculate D2E/DX2 analytically ! ! D37 D(11,10,17,18) 66.5298 calculate D2E/DX2 analytically ! ! D38 D(11,10,17,19) -81.3062 calculate D2E/DX2 analytically ! ! D39 D(14,13,16,2) 153.7976 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,3) -36.8354 calculate D2E/DX2 analytically ! ! D41 D(15,13,16,2) -5.4429 calculate D2E/DX2 analytically ! ! D42 D(15,13,16,3) 163.9241 calculate D2E/DX2 analytically ! ! D43 D(17,13,16,2) -123.9164 calculate D2E/DX2 analytically ! ! D44 D(17,13,16,3) 45.4506 calculate D2E/DX2 analytically ! ! D45 D(15,13,17,10) -175.4564 calculate D2E/DX2 analytically ! ! D46 D(15,13,17,12) 157.7809 calculate D2E/DX2 analytically ! ! D47 D(15,13,17,18) -66.4937 calculate D2E/DX2 analytically ! ! D48 D(15,13,17,19) 81.3049 calculate D2E/DX2 analytically ! ! D49 D(16,13,17,10) -50.4077 calculate D2E/DX2 analytically ! ! D50 D(16,13,17,12) -77.1704 calculate D2E/DX2 analytically ! ! D51 D(16,13,17,18) 58.555 calculate D2E/DX2 analytically ! ! D52 D(16,13,17,19) -153.6464 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852601 -0.724168 0.446290 2 6 0 -1.801392 -1.413586 -0.059100 3 6 0 -0.655961 0.730128 -0.645200 4 6 0 -1.801627 1.413589 -0.058611 5 6 0 -2.852745 0.723828 0.446507 6 1 0 -3.719284 -1.232140 0.868087 7 1 0 -1.783552 -2.503331 -0.059441 8 1 0 -1.783984 2.503338 -0.058612 9 1 0 -3.719548 1.231507 0.868404 10 6 0 0.485337 1.413477 -0.990316 11 1 0 0.601833 2.465718 -0.757346 12 1 0 1.177749 1.092813 -1.762923 13 6 0 0.485357 -1.412852 -0.991252 14 1 0 1.177782 -1.091762 -1.763652 15 1 0 0.602124 -2.465112 -0.758597 16 6 0 -0.655875 -0.729744 -0.645585 17 16 0 1.810535 0.000032 0.370486 18 8 0 1.421324 -0.000864 1.740185 19 8 0 3.125597 0.000168 -0.180197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354901 0.000000 3 C 2.851588 2.500207 0.000000 4 C 2.435052 2.827175 1.457311 0.000000 5 C 1.447996 2.435061 2.453105 1.354903 0.000000 6 H 1.089536 2.137968 3.940112 3.396478 2.180466 7 H 2.136364 1.089891 3.474166 3.916962 3.437108 8 H 3.437101 3.916963 2.181925 1.089892 2.136364 9 H 2.180468 3.396484 3.453685 2.137974 1.089533 10 C 4.216064 3.753475 1.374275 2.469469 3.699036 11 H 4.853579 4.616496 2.146368 2.715111 4.051858 12 H 4.942243 4.249745 2.177920 3.447355 4.611140 13 C 3.699024 2.469439 2.452493 3.753516 4.216097 14 H 4.611177 3.447397 2.816528 4.249803 4.942299 15 H 4.051884 2.715123 3.435869 4.616527 4.853631 16 C 2.453126 1.457331 1.459872 2.500232 2.851627 17 S 4.719645 3.902419 2.765549 3.902561 4.719729 18 O 4.523690 3.952102 3.246463 3.952690 4.523986 19 O 6.054420 5.127240 3.879336 5.127385 6.054504 6 7 8 9 10 6 H 0.000000 7 H 2.494653 0.000000 8 H 4.307894 5.006669 0.000000 9 H 2.463647 4.307899 2.494658 0.000000 10 C 5.303941 4.621230 2.684341 4.600979 0.000000 11 H 5.915086 5.555950 2.486316 4.779192 1.084001 12 H 6.025658 4.960182 3.696771 5.561172 1.085901 13 C 4.600957 2.684281 4.621284 5.303978 2.826329 14 H 5.561206 3.696804 4.960238 6.025706 2.711780 15 H 4.779214 2.486308 5.555986 5.915148 3.887259 16 C 3.453705 2.181933 3.474189 3.940147 2.452468 17 S 5.687245 4.401037 4.401276 5.687378 2.367648 18 O 5.357466 4.446597 4.447550 5.357920 3.214353 19 O 7.033483 5.511972 5.512225 7.033617 3.102371 11 12 13 14 15 11 H 0.000000 12 H 1.796589 0.000000 13 C 3.887362 2.711686 0.000000 14 H 3.741662 2.184575 1.085888 0.000000 15 H 4.930830 3.741503 1.083981 1.796554 0.000000 16 C 3.435884 2.816440 1.374239 2.177941 2.146354 17 S 2.968598 2.479117 2.367840 2.479301 2.968505 18 O 3.604616 3.677937 3.214108 3.677804 3.603820 19 O 3.575112 2.737336 3.102467 2.737448 3.574922 16 17 18 19 16 C 0.000000 17 S 2.765529 0.000000 18 O 3.246216 1.423925 0.000000 19 O 3.879290 1.425707 2.567570 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 -2.852601 -0.724168 0.446290 2 6 0 -1.801392 -1.413586 -0.059100 3 6 0 -0.655961 0.730128 -0.645200 4 6 0 -1.801627 1.413589 -0.058611 5 6 0 -2.852745 0.723828 0.446507 6 1 0 -3.719284 -1.232140 0.868087 7 1 0 -1.783552 -2.503331 -0.059441 8 1 0 -1.783984 2.503338 -0.058612 9 1 0 -3.719548 1.231507 0.868404 10 6 0 0.485337 1.413477 -0.990316 11 1 0 0.601833 2.465718 -0.757346 12 1 0 1.177749 1.092813 -1.762923 13 6 0 0.485357 -1.412852 -0.991252 14 1 0 1.177782 -1.091762 -1.763652 15 1 0 0.602124 -2.465112 -0.758597 16 6 0 -0.655875 -0.729744 -0.645585 17 16 0 1.810535 0.000032 0.370486 18 8 0 1.421324 -0.000864 1.740185 19 8 0 3.125597 0.000168 -0.180197 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053494 0.7012244 0.6547254 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.0811350969 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.85D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.175393798 A.U. after 17 cycles NFock= 17 Conv=0.47D-08 -V/T= 2.0063 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=151239596. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 54 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 2.15D-01 2.45D-01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 3.18D-02 5.25D-02. 54 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 1.99D-04 2.72D-03. 54 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 8.51D-07 1.34D-04. 54 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 1.64D-09 6.22D-06. 54 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 1.41D-12 1.36D-07. 8 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 1.06D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 332 with 60 vectors. 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) (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) (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) (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) (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) (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 -- -89.05173 -19.17005 -19.16509 -10.22293 -10.22291 Alpha occ. eigenvalues -- -10.21728 -10.21693 -10.20399 -10.20397 -10.20257 Alpha occ. eigenvalues -- -10.20222 -8.08971 -6.05396 -6.05238 -6.04967 Alpha occ. eigenvalues -- -1.12172 -1.03335 -0.87531 -0.80303 -0.78476 Alpha occ. eigenvalues -- -0.71702 -0.67639 -0.60774 -0.59923 -0.58246 Alpha occ. eigenvalues -- -0.51969 -0.50403 -0.48502 -0.46982 -0.46860 Alpha occ. eigenvalues -- -0.46036 -0.43986 -0.43538 -0.42500 -0.41301 Alpha occ. eigenvalues -- -0.37394 -0.36992 -0.34687 -0.34383 -0.33247 Alpha occ. eigenvalues -- -0.32059 -0.29081 -0.24618 -0.22671 Alpha virt. eigenvalues -- -0.06468 -0.05751 0.00529 0.03171 0.06475 Alpha virt. eigenvalues -- 0.08888 0.09662 0.11129 0.13821 0.14707 Alpha virt. eigenvalues -- 0.15851 0.16434 0.16659 0.18507 0.20433 Alpha virt. eigenvalues -- 0.23990 0.26644 0.31168 0.31447 0.32908 Alpha virt. eigenvalues -- 0.33753 0.35169 0.38310 0.43030 0.46911 Alpha virt. eigenvalues -- 0.47656 0.47831 0.49872 0.51167 0.52558 Alpha virt. eigenvalues -- 0.56249 0.56645 0.57090 0.59016 0.59186 Alpha virt. eigenvalues -- 0.60310 0.61845 0.62583 0.63231 0.64708 Alpha virt. eigenvalues -- 0.67673 0.67686 0.70687 0.73337 0.78718 Alpha virt. eigenvalues -- 0.79208 0.79395 0.81284 0.81930 0.82941 Alpha virt. eigenvalues -- 0.83225 0.84144 0.84794 0.88589 0.91215 Alpha virt. eigenvalues -- 0.93338 0.93398 0.94924 0.95164 0.98197 Alpha virt. eigenvalues -- 0.99471 1.00535 1.02511 1.05708 1.06987 Alpha virt. eigenvalues -- 1.07665 1.11962 1.14273 1.15459 1.17212 Alpha virt. eigenvalues -- 1.17927 1.18902 1.24072 1.27456 1.28650 Alpha virt. eigenvalues -- 1.34379 1.42744 1.43503 1.44489 1.45925 Alpha virt. eigenvalues -- 1.47851 1.48414 1.49231 1.53678 1.57060 Alpha virt. eigenvalues -- 1.71580 1.72808 1.76089 1.77564 1.77615 Alpha virt. eigenvalues -- 1.80568 1.80757 1.85133 1.88652 1.89471 Alpha virt. eigenvalues -- 1.91049 1.93122 1.94941 1.95610 1.97116 Alpha virt. eigenvalues -- 1.98349 2.01216 2.01522 2.04429 2.09820 Alpha virt. eigenvalues -- 2.12814 2.13909 2.17087 2.20459 2.23931 Alpha virt. eigenvalues -- 2.27906 2.29964 2.30104 2.32405 2.33393 Alpha virt. eigenvalues -- 2.38515 2.51554 2.55686 2.59813 2.62017 Alpha virt. eigenvalues -- 2.65392 2.69745 2.75644 2.78492 2.79938 Alpha virt. eigenvalues -- 2.81873 2.83999 2.94193 3.12965 3.36392 Alpha virt. eigenvalues -- 3.70815 3.93320 3.94950 4.08006 4.12179 Alpha virt. eigenvalues -- 4.19211 4.21601 4.26179 4.37859 4.39753 Alpha virt. eigenvalues -- 4.70835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.878794 0.563354 -0.038138 -0.025697 0.482322 0.357036 2 C 0.563354 4.979016 -0.013929 -0.056843 -0.025698 -0.037541 3 C -0.038138 -0.013929 4.739868 0.457530 -0.017979 0.000773 4 C -0.025697 -0.056843 0.457530 4.979008 0.563356 0.004441 5 C 0.482322 -0.025698 -0.017979 0.563356 4.878807 -0.041132 6 H 0.357036 -0.037541 0.000773 0.004441 -0.041132 0.585327 7 H -0.042666 0.354641 0.004780 0.000451 0.004480 -0.005656 8 H 0.004480 0.000451 -0.041033 0.354640 -0.042667 -0.000179 9 H -0.041132 0.004441 0.003619 -0.037541 0.357036 -0.004829 10 C -0.000285 0.012131 0.412022 -0.075727 0.008327 0.000008 11 H 0.000022 -0.000172 -0.020606 -0.005395 0.000139 0.000000 12 H 0.000004 -0.000127 -0.017391 0.003261 -0.000168 0.000000 13 C 0.008327 -0.075730 -0.076145 0.012133 -0.000285 -0.000202 14 H -0.000168 0.003261 -0.006667 -0.000127 0.000004 0.000002 15 H 0.000139 -0.005398 0.003735 -0.000172 0.000022 -0.000014 16 C -0.017973 0.457532 0.485655 -0.013930 -0.038133 0.003618 17 S 0.000252 -0.001578 -0.066788 -0.001577 0.000252 0.000000 18 O -0.000049 0.000493 0.006621 0.000492 -0.000049 0.000000 19 O 0.000000 -0.000002 0.002383 -0.000002 0.000000 0.000000 7 8 9 10 11 12 1 C -0.042666 0.004480 -0.041132 -0.000285 0.000022 0.000004 2 C 0.354641 0.000451 0.004441 0.012131 -0.000172 -0.000127 3 C 0.004780 -0.041033 0.003619 0.412022 -0.020606 -0.017391 4 C 0.000451 0.354640 -0.037541 -0.075727 -0.005395 0.003261 5 C 0.004480 -0.042667 0.357036 0.008327 0.000139 -0.000168 6 H -0.005656 -0.000179 -0.004829 0.000008 0.000000 0.000000 7 H 0.592845 0.000017 -0.000179 -0.000170 0.000002 -0.000003 8 H 0.000017 0.592849 -0.005656 -0.009155 0.006113 -0.000007 9 H -0.000179 -0.005656 0.585329 -0.000202 -0.000014 0.000002 10 C -0.000170 -0.009155 -0.000202 5.566160 0.353348 0.340371 11 H 0.000002 0.006113 -0.000014 0.353348 0.516399 -0.035386 12 H -0.000003 -0.000007 0.000002 0.340371 -0.035386 0.538418 13 C -0.009154 -0.000170 0.000008 -0.069966 0.000826 0.004337 14 H -0.000007 -0.000003 0.000000 0.004336 -0.000157 0.008823 15 H 0.006113 0.000002 0.000000 0.000825 -0.000002 -0.000157 16 C -0.041036 0.004780 0.000773 -0.076124 0.003735 -0.006667 17 S 0.000024 0.000024 0.000000 0.107975 0.000269 -0.043548 18 O 0.000001 0.000001 0.000000 -0.018382 -0.000229 0.001254 19 O 0.000001 0.000001 0.000000 -0.021317 0.000135 0.007933 13 14 15 16 17 18 1 C 0.008327 -0.000168 0.000139 -0.017973 0.000252 -0.000049 2 C -0.075730 0.003261 -0.005398 0.457532 -0.001578 0.000493 3 C -0.076145 -0.006667 0.003735 0.485655 -0.066788 0.006621 4 C 0.012133 -0.000127 -0.000172 -0.013930 -0.001577 0.000492 5 C -0.000285 0.000004 0.000022 -0.038133 0.000252 -0.000049 6 H -0.000202 0.000002 -0.000014 0.003618 0.000000 0.000000 7 H -0.009154 -0.000007 0.006113 -0.041036 0.000024 0.000001 8 H -0.000170 -0.000003 0.000002 0.004780 0.000024 0.000001 9 H 0.000008 0.000000 0.000000 0.000773 0.000000 0.000000 10 C -0.069966 0.004336 0.000825 -0.076124 0.107975 -0.018382 11 H 0.000826 -0.000157 -0.000002 0.003735 0.000269 -0.000229 12 H 0.004337 0.008823 -0.000157 -0.006667 -0.043548 0.001254 13 C 5.566111 0.340376 0.353350 0.412050 0.108039 -0.018394 14 H 0.340376 0.538396 -0.035390 -0.017387 -0.043516 0.001254 15 H 0.353350 -0.035390 0.516395 -0.020597 0.000264 -0.000229 16 C 0.412050 -0.017387 -0.020597 4.739765 -0.066769 0.006617 17 S 0.108039 -0.043516 0.000264 -0.066769 14.599192 0.292437 18 O -0.018394 0.001254 -0.000229 0.006617 0.292437 8.183548 19 O -0.021321 0.007927 0.000136 0.002381 0.255631 -0.021631 19 1 C 0.000000 2 C -0.000002 3 C 0.002383 4 C -0.000002 5 C 0.000000 6 H 0.000000 7 H 0.000001 8 H 0.000001 9 H 0.000000 10 C -0.021317 11 H 0.000135 12 H 0.007933 13 C -0.021321 14 H 0.007927 15 H 0.000136 16 C 0.002381 17 S 0.255631 18 O -0.021631 19 O 8.242355 Mulliken charges: 1 1 C -0.128622 2 C -0.158302 3 C 0.181691 4 C -0.158301 5 C -0.128635 6 H 0.138349 7 H 0.135517 8 H 0.135514 9 H 0.138346 10 C -0.534174 11 H 0.180972 12 H 0.199051 13 C -0.534189 14 H 0.199044 15 H 0.180977 16 C 0.181712 17 S 0.859419 18 O -0.433757 19 O -0.454610 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009727 2 C -0.022785 3 C 0.181691 4 C -0.022787 5 C 0.009711 10 C -0.154151 13 C -0.154168 16 C 0.181712 17 S 0.859419 18 O -0.433757 19 O -0.454610 APT charges: 1 1 C -0.410450 2 C -0.602443 3 C -0.343992 4 C -0.602428 5 C -0.410444 6 H 0.744079 7 H 0.524188 8 H 0.524239 9 H 0.744107 10 C -0.868693 11 H 0.540544 12 H 0.450473 13 C -0.868530 14 H 0.450490 15 H 0.540475 16 C -0.344085 17 S 0.058031 18 O -0.244021 19 O 0.118458 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.333629 2 C -0.078254 3 C -0.343992 4 C -0.078189 5 C 0.333663 10 C 0.122325 13 C 0.122435 16 C -0.344085 17 S 0.058031 18 O -0.244021 19 O 0.118458 Electronic spatial extent (au): = 1850.6546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7761 Y= 0.0014 Z= -1.7448 Tot= 3.2789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.9095 YY= -61.3576 ZZ= -74.3059 XY= 0.0020 XZ= -5.0844 YZ= 0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7185 YY= 8.8334 ZZ= -4.1149 XY= 0.0020 XZ= -5.0844 YZ= 0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.4314 YYY= 0.0001 ZZZ= -1.6797 XYY= 6.7758 XXY= -0.0025 XXZ= 14.2554 XZZ= 9.6855 YZZ= 0.0043 YYZ= 2.0805 XYZ= 0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1639.3073 YYYY= -452.8118 ZZZZ= -331.8478 XXXY= 0.0002 XXXZ= -26.5051 YYYX= -0.0004 YYYZ= 0.0035 ZZZX= -10.5333 ZZZY= -0.0010 XXYY= -325.0145 XXZZ= -321.6260 YYZZ= -140.9315 XXYZ= 0.0071 YYXZ= -3.8101 ZZXY= 0.0069 N-N= 6.990811350969D+02 E-N=-3.414403671433D+03 KE= 8.527789990904D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 288.746 0.012 206.682 -26.702 0.008 136.110 Calling FoFJK, ICntrl= 100147 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 -0.011404974 0.021569370 0.005032021 2 6 0.022824099 -0.000347544 -0.011106562 3 6 -0.045200364 -0.015750234 0.007210109 4 6 0.022818609 0.000355589 -0.011094291 5 6 -0.011400089 -0.021572042 0.005021216 6 1 0.002699753 -0.001069266 -0.001341648 7 1 -0.000814131 0.001927172 0.000720117 8 1 -0.000811939 -0.001927883 0.000721783 9 1 0.002698713 0.001070561 -0.001340430 10 6 0.032153657 0.006444087 0.002301986 11 1 -0.003653937 0.003402889 0.001621091 12 1 -0.003526977 -0.002251704 -0.002819980 13 6 0.032209379 -0.006426036 0.002324414 14 1 -0.003532359 0.002259809 -0.002832048 15 1 -0.003662038 -0.003419405 0.001615137 16 6 -0.045237532 0.015753695 0.007241688 17 16 -0.056767016 -0.000001340 -0.065347113 18 8 0.002359380 -0.000022972 0.062904317 19 8 0.068247768 0.000005253 -0.000831806 ------------------------------------------------------------------- Cartesian Forces: Max 0.068247768 RMS 0.021206908 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063272349 RMS 0.010472767 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02273 -0.00344 0.00869 0.01207 0.01330 Eigenvalues --- 0.01357 0.01749 0.01763 0.01962 0.02068 Eigenvalues --- 0.02109 0.02195 0.02240 0.02696 0.02707 Eigenvalues --- 0.02773 0.02947 0.03854 0.04126 0.04864 Eigenvalues --- 0.05409 0.09038 0.09999 0.10680 0.11069 Eigenvalues --- 0.11667 0.12428 0.12629 0.15270 0.16242 Eigenvalues --- 0.18575 0.18598 0.19409 0.23871 0.29653 Eigenvalues --- 0.30866 0.32507 0.32571 0.35183 0.35460 Eigenvalues --- 0.35480 0.35635 0.36292 0.36982 0.37015 Eigenvalues --- 0.45992 0.48349 0.54226 0.54628 0.77692 Eigenvalues --- 0.78735 Eigenvectors required to have negative eigenvalues: R14 R19 D21 D40 D18 1 -0.51421 -0.51350 0.30455 -0.30437 0.25451 D39 R15 R20 A29 R7 1 -0.25433 -0.14965 -0.14956 0.10238 0.07622 RFO step: Lambda0=4.101190726D-03 Lambda=-2.90064311D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.04884473 RMS(Int)= 0.00303623 Iteration 2 RMS(Cart)= 0.00440383 RMS(Int)= 0.00078804 Iteration 3 RMS(Cart)= 0.00000924 RMS(Int)= 0.00078798 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56039 0.01066 0.00000 0.01013 0.01013 2.57052 R2 2.73632 -0.01551 0.00000 -0.01541 -0.01541 2.72090 R3 2.05892 -0.00217 0.00000 -0.00221 -0.00221 2.05671 R4 2.05960 -0.00194 0.00000 -0.00236 -0.00236 2.05723 R5 2.75396 -0.01624 0.00000 -0.02161 -0.02160 2.73235 R6 2.75392 -0.01623 0.00000 -0.01157 -0.01157 2.74235 R7 2.59700 0.03090 0.00000 0.00555 0.00554 2.60254 R8 2.75876 -0.01372 0.00000 -0.00209 -0.00192 2.75684 R9 2.56040 0.01066 0.00000 0.00685 0.00684 2.56724 R10 2.05960 -0.00194 0.00000 -0.00222 -0.00222 2.05738 R11 2.05892 -0.00217 0.00000 -0.00238 -0.00238 2.05654 R12 2.04846 0.00326 0.00000 0.00155 0.00155 2.05001 R13 2.05206 0.00203 0.00000 -0.00328 -0.00273 2.04933 R14 4.47421 0.00501 0.00000 0.23261 0.23236 4.70656 R15 4.68485 -0.00325 0.00000 0.06179 0.06164 4.74649 R16 2.05203 0.00203 0.00000 0.00008 0.00019 2.05222 R17 2.04843 0.00327 0.00000 0.00281 0.00281 2.05124 R18 2.59694 0.03092 0.00000 0.02100 0.02118 2.61812 R19 4.47457 0.00499 0.00000 -0.03979 -0.04014 4.43443 R20 4.68520 -0.00325 0.00000 -0.00002 0.00024 4.68544 R21 2.69083 0.05986 0.00000 0.03023 0.03023 2.72106 R22 2.69420 0.06327 0.00000 0.03048 0.03048 2.72468 A1 2.10478 -0.00234 0.00000 0.00051 0.00052 2.10530 A2 2.12273 -0.00125 0.00000 -0.00926 -0.00926 2.11347 A3 2.05566 0.00359 0.00000 0.00875 0.00874 2.06441 A4 2.11950 -0.00077 0.00000 -0.00557 -0.00558 2.11392 A5 2.11905 -0.00055 0.00000 0.00002 0.00003 2.11909 A6 2.04450 0.00132 0.00000 0.00553 0.00552 2.05002 A7 2.11853 0.00206 0.00000 -0.00820 -0.00824 2.11030 A8 2.05911 0.00287 0.00000 0.00145 0.00144 2.06055 A9 2.09108 -0.00517 0.00000 0.00950 0.00942 2.10050 A10 2.11904 -0.00055 0.00000 -0.00076 -0.00076 2.11829 A11 2.04452 0.00132 0.00000 0.00479 0.00478 2.04930 A12 2.11949 -0.00077 0.00000 -0.00406 -0.00407 2.11543 A13 2.10476 -0.00234 0.00000 -0.00252 -0.00252 2.10224 A14 2.05567 0.00359 0.00000 0.00957 0.00957 2.06524 A15 2.12274 -0.00125 0.00000 -0.00705 -0.00705 2.11569 A16 2.11525 -0.00430 0.00000 -0.00287 -0.00287 2.11239 A17 2.16685 -0.00069 0.00000 0.00388 0.00257 2.16942 A18 1.59444 0.01062 0.00000 -0.02009 -0.02006 1.57438 A19 1.95092 0.00292 0.00000 0.01824 0.01773 1.96864 A20 1.97775 -0.00105 0.00000 0.04046 0.04042 2.01817 A21 1.95090 0.00293 0.00000 0.01228 0.01197 1.96287 A22 2.16696 -0.00070 0.00000 -0.01421 -0.01478 2.15218 A23 2.11531 -0.00430 0.00000 -0.01095 -0.01097 2.10434 A24 1.97743 -0.00104 0.00000 -0.02343 -0.02348 1.95394 A25 1.59430 0.01062 0.00000 0.03757 0.03809 1.63239 A26 2.05906 0.00288 0.00000 0.00120 0.00115 2.06021 A27 2.11851 0.00206 0.00000 -0.00001 -0.00011 2.11840 A28 2.09116 -0.00518 0.00000 -0.00215 -0.00200 2.08916 A29 1.27911 -0.00342 0.00000 -0.02434 -0.02471 1.25440 A30 1.18673 -0.00304 0.00000 -0.02761 -0.02780 1.15894 A31 1.98258 0.00550 0.00000 0.06848 0.06768 2.05026 A32 1.86943 0.01004 0.00000 0.06171 0.05963 1.92906 A33 1.18669 -0.00303 0.00000 -0.01358 -0.01296 1.17374 A34 0.91249 -0.00344 0.00000 -0.01529 -0.01424 0.89825 A35 2.43148 0.00593 0.00000 0.05750 0.05555 2.48703 A36 1.47365 0.01083 0.00000 0.06072 0.05975 1.53340 A37 1.98215 0.00552 0.00000 -0.01769 -0.01732 1.96483 A38 1.86936 0.01004 0.00000 -0.01133 -0.01168 1.85768 A39 2.43098 0.00594 0.00000 -0.01826 -0.01886 2.41212 A40 1.47361 0.01083 0.00000 0.00353 0.00393 1.47754 A41 2.24422 -0.01888 0.00000 -0.05700 -0.06320 2.18103 D1 3.13350 -0.00076 0.00000 -0.00090 -0.00089 3.13261 D2 -0.02602 -0.00088 0.00000 -0.00276 -0.00276 -0.02878 D3 -0.00301 -0.00022 0.00000 -0.00141 -0.00140 -0.00441 D4 3.12066 -0.00034 0.00000 -0.00328 -0.00327 3.11738 D5 -0.00007 0.00000 0.00000 -0.00212 -0.00212 -0.00219 D6 -3.13676 0.00053 0.00000 -0.00087 -0.00087 -3.13763 D7 3.13663 -0.00053 0.00000 -0.00167 -0.00167 3.13496 D8 -0.00006 0.00000 0.00000 -0.00043 -0.00042 -0.00047 D9 0.02550 0.00092 0.00000 0.00718 0.00717 0.03266 D10 2.98480 -0.00114 0.00000 0.00101 0.00105 2.98586 D11 -3.13329 0.00079 0.00000 0.00528 0.00526 -3.12803 D12 -0.17398 -0.00127 0.00000 -0.00089 -0.00086 -0.17483 D13 -2.98453 0.00113 0.00000 -0.01591 -0.01588 -3.00041 D14 0.17423 0.00127 0.00000 -0.01337 -0.01334 0.16088 D15 -0.02522 -0.00093 0.00000 0.00225 0.00224 -0.02297 D16 3.13354 -0.00079 0.00000 0.00479 0.00478 3.13832 D17 0.09468 -0.00242 0.00000 -0.00081 -0.00081 0.09387 D18 -2.68402 0.00427 0.00000 -0.07171 -0.07168 -2.75570 D19 2.16291 0.00222 0.00000 0.03352 0.03347 2.19638 D20 -2.86135 -0.00116 0.00000 -0.01842 -0.01848 -2.87982 D21 0.64314 0.00553 0.00000 -0.08933 -0.08934 0.55379 D22 -0.79311 0.00348 0.00000 0.01590 0.01580 -0.77731 D23 -0.00020 0.00000 0.00000 -0.00680 -0.00680 -0.00700 D24 -2.96247 0.00127 0.00000 -0.00096 -0.00099 -2.96346 D25 2.96208 -0.00126 0.00000 0.00917 0.00931 2.97139 D26 -0.00019 0.00000 0.00000 0.01501 0.01512 0.01494 D27 0.02601 0.00088 0.00000 0.00222 0.00222 0.02823 D28 -3.12067 0.00034 0.00000 0.00097 0.00097 -3.11970 D29 -3.13348 0.00076 0.00000 -0.00034 -0.00033 -3.13381 D30 0.00302 0.00022 0.00000 -0.00158 -0.00157 0.00145 D31 0.87974 -0.00209 0.00000 -0.00465 -0.00450 0.87523 D32 1.34680 -0.00087 0.00000 0.00022 0.00059 1.34738 D33 -1.02147 -0.00603 0.00000 0.03510 0.03681 -0.98466 D34 2.68150 0.00547 0.00000 -0.03735 -0.03886 2.64264 D35 3.06237 -0.00156 0.00000 -0.00542 -0.00557 3.05679 D36 -2.75376 -0.00034 0.00000 -0.00055 -0.00048 -2.75424 D37 1.16116 -0.00551 0.00000 0.03433 0.03574 1.19690 D38 -1.41906 0.00600 0.00000 -0.03812 -0.03992 -1.45899 D39 2.68427 -0.00428 0.00000 -0.01428 -0.01399 2.67029 D40 -0.64290 -0.00554 0.00000 -0.02021 -0.01987 -0.66277 D41 -0.09500 0.00243 0.00000 0.02842 0.02841 -0.06658 D42 2.86101 0.00118 0.00000 0.02249 0.02253 2.88354 D43 -2.16275 -0.00222 0.00000 0.03457 0.03444 -2.12831 D44 0.79326 -0.00348 0.00000 0.02864 0.02856 0.82182 D45 -3.06229 0.00157 0.00000 0.00700 0.00658 -3.05571 D46 2.75380 0.00034 0.00000 0.01418 0.01468 2.76848 D47 -1.16053 0.00549 0.00000 0.07684 0.07577 -1.08476 D48 1.41904 -0.00599 0.00000 -0.05589 -0.05460 1.36444 D49 -0.87978 0.00210 0.00000 0.00717 0.00655 -0.87323 D50 -1.34688 0.00087 0.00000 0.01435 0.01466 -1.33222 D51 1.02198 0.00602 0.00000 0.07701 0.07575 1.09772 D52 -2.68164 -0.00546 0.00000 -0.05572 -0.05463 -2.73626 Item Value Threshold Converged? Maximum Force 0.063272 0.000450 NO RMS Force 0.010473 0.000300 NO Maximum Displacement 0.275579 0.001800 NO RMS Displacement 0.052470 0.001200 NO Predicted change in Energy=-8.339681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852094 -0.715110 0.452458 2 6 0 -1.785167 -1.396973 -0.044580 3 6 0 -0.680843 0.750181 -0.654776 4 6 0 -1.831471 1.423657 -0.081687 5 6 0 -2.876572 0.724382 0.432477 6 1 0 -3.705440 -1.239511 0.878300 7 1 0 -1.754569 -2.485024 -0.026000 8 1 0 -1.833890 2.512271 -0.096446 9 1 0 -3.747205 1.231832 0.843365 10 6 0 0.442417 1.457344 -1.022066 11 1 0 0.528361 2.518395 -0.813214 12 1 0 1.174211 1.110469 -1.743317 13 6 0 0.500540 -1.382983 -0.978040 14 1 0 1.170631 -1.056623 -1.767876 15 1 0 0.614085 -2.437517 -0.747157 16 6 0 -0.661052 -0.708454 -0.638660 17 16 0 1.853698 -0.035676 0.385874 18 8 0 1.516360 -0.146694 1.781313 19 8 0 3.189069 -0.122930 -0.150841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360263 0.000000 3 C 2.843831 2.490410 0.000000 4 C 2.429261 2.821254 1.451187 0.000000 5 C 1.439840 2.432878 2.450308 1.358523 0.000000 6 H 1.088365 2.136340 3.931588 3.394967 2.177764 7 H 2.136838 1.088640 3.466237 3.909834 3.430653 8 H 3.428415 3.909892 2.178580 1.088717 2.136233 9 H 2.178214 3.398331 3.446591 2.136014 1.088272 10 C 4.212788 3.750298 1.377205 2.460897 3.697109 11 H 4.846128 4.612301 2.147989 2.702293 4.045219 12 H 4.936121 4.234488 2.180815 3.448655 4.614324 13 C 3.705743 2.469008 2.459787 3.757519 4.223202 14 H 4.607475 3.438361 2.816290 4.243541 4.938966 15 H 4.052179 2.707906 3.441917 4.618686 4.855289 16 C 2.447702 1.445900 1.458858 2.495195 2.847610 17 S 4.755054 3.908934 2.850338 3.991082 4.791171 18 O 4.601341 3.974565 3.400973 4.140621 4.677177 19 O 6.100024 5.135904 3.999062 5.253811 6.152252 6 7 8 9 10 6 H 0.000000 7 H 2.484947 0.000000 8 H 4.304498 4.998421 0.000000 9 H 2.471943 4.305974 2.486673 0.000000 10 C 5.299919 4.621814 2.674176 4.591690 0.000000 11 H 5.908312 5.555689 2.468608 4.762348 1.084820 12 H 6.017165 4.945149 3.704849 5.561114 1.084458 13 C 4.599658 2.684473 4.625989 5.310189 2.841263 14 H 5.550834 3.692053 4.955586 6.020026 2.721500 15 H 4.768189 2.476458 5.560253 5.917325 3.908323 16 C 3.442600 2.174244 3.470247 3.935156 2.460757 17 S 5.709266 4.380472 4.508102 5.760729 2.490606 18 O 5.410812 4.408304 4.671216 5.521340 3.403708 19 O 7.059755 5.480386 5.672509 7.136927 3.286395 11 12 13 14 15 11 H 0.000000 12 H 1.806785 0.000000 13 C 3.904957 2.693841 0.000000 14 H 3.755615 2.167234 1.085989 0.000000 15 H 4.957094 3.727503 1.085469 1.805126 0.000000 16 C 3.443505 2.810148 1.385447 2.179773 2.151140 17 S 3.117308 2.511734 2.346601 2.479427 2.930741 18 O 3.848430 3.757731 3.189723 3.680251 3.529183 19 O 3.807191 2.849018 3.082236 2.749669 3.513325 16 17 18 19 16 C 0.000000 17 S 2.797547 0.000000 18 O 3.303478 1.439921 0.000000 19 O 3.924823 1.441836 2.555727 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 -2.836743 -0.836704 0.393232 2 6 0 -1.755580 -1.422407 -0.188449 3 6 0 -0.728473 0.815279 -0.562551 4 6 0 -1.891982 1.381299 0.094573 5 6 0 -2.907217 0.594241 0.536642 6 1 0 -3.667101 -1.433783 0.765442 7 1 0 -1.690176 -2.503990 -0.293512 8 1 0 -1.929190 2.463943 0.203215 9 1 0 -3.787840 1.022965 1.011022 10 6 0 0.366629 1.596182 -0.858585 11 1 0 0.421662 2.629142 -0.531785 12 1 0 1.099155 1.357348 -1.621745 13 6 0 0.515564 -1.227474 -1.137082 14 1 0 1.164096 -0.792048 -1.891525 15 1 0 0.665700 -2.296986 -1.028251 16 6 0 -0.662128 -0.634394 -0.711923 17 16 0 1.843736 0.001356 0.357064 18 8 0 1.529189 -0.277554 1.734250 19 8 0 3.173749 0.019501 -0.199379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9833770 0.6818141 0.6379559 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 693.1671901495 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.78D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998001 -0.061945 -0.006131 -0.010876 Ang= -7.25 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.183767209 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0065 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 -0.007650504 0.013760809 0.002932973 2 6 0.014744586 -0.000334002 -0.007022972 3 6 -0.029097134 -0.010264868 0.004460985 4 6 0.014721546 0.000428414 -0.007108155 5 6 -0.007172865 -0.013869446 0.003302762 6 1 0.001801871 -0.000809524 -0.000887873 7 1 -0.000620725 0.001229821 0.000595510 8 1 -0.000571967 -0.001231734 0.000630323 9 1 0.001778789 0.000841624 -0.000894514 10 6 0.021312604 0.005538477 0.001861055 11 1 -0.003060471 0.002216798 0.000879099 12 1 -0.002781951 -0.001757520 -0.002286009 13 6 0.021432757 -0.003137369 0.002382278 14 1 -0.002915610 0.001428970 -0.002064698 15 1 -0.002801533 -0.002171812 0.001048784 16 6 -0.028898502 0.009554112 0.003749452 17 16 -0.037104272 0.005518627 -0.042074162 18 8 0.003123291 -0.003513655 0.040090879 19 8 0.043760088 -0.003427723 0.000404283 ------------------------------------------------------------------- Cartesian Forces: Max 0.043760088 RMS 0.013719107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040585814 RMS 0.006745675 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02338 -0.00256 0.00868 0.01207 0.01330 Eigenvalues --- 0.01356 0.01748 0.01763 0.01962 0.02068 Eigenvalues --- 0.02108 0.02195 0.02239 0.02696 0.02707 Eigenvalues --- 0.02772 0.02940 0.03852 0.04122 0.04844 Eigenvalues --- 0.05406 0.08998 0.09978 0.10800 0.11085 Eigenvalues --- 0.11667 0.12428 0.12629 0.15262 0.16195 Eigenvalues --- 0.18574 0.18597 0.19407 0.23867 0.29646 Eigenvalues --- 0.30847 0.32479 0.32564 0.35182 0.35459 Eigenvalues --- 0.35480 0.35635 0.36291 0.36982 0.37014 Eigenvalues --- 0.45989 0.48319 0.54226 0.54626 0.77521 Eigenvalues --- 0.78734 Eigenvectors required to have negative eigenvalues: R14 R19 D21 D40 D18 1 0.52521 0.50902 -0.30613 0.29835 -0.25663 D39 R15 R20 A29 R18 1 0.24791 0.15400 0.14539 -0.10137 -0.07676 RFO step: Lambda0=1.659900528D-03 Lambda=-1.35926193D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.05252491 RMS(Int)= 0.00250579 Iteration 2 RMS(Cart)= 0.00335997 RMS(Int)= 0.00084307 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00084305 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57052 0.00687 0.00000 0.00845 0.00845 2.57897 R2 2.72090 -0.00974 0.00000 -0.01104 -0.01105 2.70985 R3 2.05671 -0.00137 0.00000 -0.00157 -0.00157 2.05514 R4 2.05723 -0.00124 0.00000 -0.00180 -0.00180 2.05544 R5 2.73235 -0.01026 0.00000 -0.01739 -0.01738 2.71498 R6 2.74235 -0.01038 0.00000 -0.00714 -0.00714 2.73521 R7 2.60254 0.01962 0.00000 0.00236 0.00242 2.60496 R8 2.75684 -0.00862 0.00000 -0.00087 -0.00047 2.75638 R9 2.56724 0.00682 0.00000 0.00473 0.00472 2.57196 R10 2.05738 -0.00124 0.00000 -0.00162 -0.00162 2.05575 R11 2.05654 -0.00137 0.00000 -0.00176 -0.00176 2.05478 R12 2.05001 0.00209 0.00000 0.00104 0.00104 2.05105 R13 2.04933 0.00119 0.00000 -0.00245 -0.00198 2.04735 R14 4.70656 0.00414 0.00000 0.22410 0.22356 4.93013 R15 4.74649 -0.00187 0.00000 0.06703 0.06703 4.81352 R16 2.05222 0.00121 0.00000 0.00065 0.00080 2.05303 R17 2.05124 0.00204 0.00000 0.00216 0.00216 2.05340 R18 2.61812 0.01960 0.00000 0.01907 0.01941 2.63753 R19 4.43443 0.00303 0.00000 -0.08186 -0.08239 4.35204 R20 4.68544 -0.00193 0.00000 -0.00473 -0.00441 4.68103 R21 2.72106 0.03839 0.00000 0.02369 0.02369 2.74474 R22 2.72468 0.04059 0.00000 0.02382 0.02382 2.74850 A1 2.10530 -0.00146 0.00000 0.00106 0.00109 2.10639 A2 2.11347 -0.00099 0.00000 -0.00833 -0.00835 2.10512 A3 2.06441 0.00245 0.00000 0.00727 0.00725 2.07166 A4 2.11392 -0.00061 0.00000 -0.00523 -0.00525 2.10866 A5 2.11909 -0.00042 0.00000 -0.00021 -0.00016 2.11892 A6 2.05002 0.00103 0.00000 0.00540 0.00538 2.05540 A7 2.11030 0.00152 0.00000 -0.00622 -0.00630 2.10400 A8 2.06055 0.00194 0.00000 0.00137 0.00134 2.06189 A9 2.10050 -0.00361 0.00000 0.00704 0.00706 2.10756 A10 2.11829 -0.00042 0.00000 -0.00090 -0.00088 2.11740 A11 2.04930 0.00101 0.00000 0.00443 0.00442 2.05372 A12 2.11543 -0.00060 0.00000 -0.00356 -0.00357 2.11186 A13 2.10224 -0.00148 0.00000 -0.00234 -0.00233 2.09991 A14 2.06524 0.00246 0.00000 0.00819 0.00818 2.07342 A15 2.11569 -0.00098 0.00000 -0.00586 -0.00587 2.10982 A16 2.11239 -0.00306 0.00000 -0.00394 -0.00378 2.10861 A17 2.16942 -0.00055 0.00000 -0.00095 -0.00193 2.16749 A18 1.57438 0.00707 0.00000 -0.02082 -0.02081 1.55358 A19 1.96864 0.00240 0.00000 0.01703 0.01676 1.98540 A20 2.01817 -0.00033 0.00000 0.04734 0.04728 2.06546 A21 1.96287 0.00210 0.00000 0.00984 0.00899 1.97187 A22 2.15218 -0.00080 0.00000 -0.01894 -0.01996 2.13222 A23 2.10434 -0.00306 0.00000 -0.01236 -0.01244 2.09190 A24 1.95394 -0.00058 0.00000 -0.02748 -0.02754 1.92640 A25 1.63239 0.00732 0.00000 0.04344 0.04409 1.67648 A26 2.06021 0.00181 0.00000 0.00076 0.00065 2.06085 A27 2.11840 0.00125 0.00000 0.00118 0.00092 2.11932 A28 2.08916 -0.00323 0.00000 -0.00324 -0.00289 2.08627 A29 1.25440 -0.00236 0.00000 -0.02031 -0.02091 1.23349 A30 1.15894 -0.00220 0.00000 -0.02531 -0.02525 1.13368 A31 2.05026 0.00368 0.00000 0.05987 0.05875 2.10901 A32 1.92906 0.00674 0.00000 0.05910 0.05675 1.98581 A33 1.17374 -0.00225 0.00000 -0.00895 -0.00861 1.16512 A34 0.89825 -0.00251 0.00000 -0.01169 -0.01052 0.88773 A35 2.48703 0.00382 0.00000 0.04686 0.04468 2.53171 A36 1.53340 0.00736 0.00000 0.05913 0.05815 1.59156 A37 1.96483 0.00351 0.00000 -0.03069 -0.02996 1.93487 A38 1.85768 0.00665 0.00000 -0.02135 -0.02143 1.83625 A39 2.41212 0.00369 0.00000 -0.03128 -0.03151 2.38061 A40 1.47754 0.00736 0.00000 -0.00408 -0.00341 1.47413 A41 2.18103 -0.01228 0.00000 -0.05406 -0.06055 2.12047 D1 3.13261 -0.00057 0.00000 -0.00256 -0.00255 3.13006 D2 -0.02878 -0.00067 0.00000 -0.00475 -0.00473 -0.03350 D3 -0.00441 -0.00017 0.00000 -0.00201 -0.00202 -0.00643 D4 3.11738 -0.00026 0.00000 -0.00420 -0.00419 3.11319 D5 -0.00219 0.00001 0.00000 -0.00236 -0.00236 -0.00454 D6 -3.13763 0.00040 0.00000 0.00030 0.00029 -3.13733 D7 3.13496 -0.00039 0.00000 -0.00293 -0.00292 3.13204 D8 -0.00047 0.00000 0.00000 -0.00027 -0.00027 -0.00075 D9 0.03266 0.00071 0.00000 0.00983 0.00979 0.04245 D10 2.98586 -0.00071 0.00000 0.00160 0.00165 2.98751 D11 -3.12803 0.00059 0.00000 0.00761 0.00757 -3.12046 D12 -0.17483 -0.00082 0.00000 -0.00062 -0.00057 -0.17541 D13 -3.00041 0.00067 0.00000 -0.01444 -0.01449 -3.01490 D14 0.16088 0.00078 0.00000 -0.01248 -0.01252 0.14837 D15 -0.02297 -0.00069 0.00000 0.00134 0.00134 -0.02164 D16 3.13832 -0.00057 0.00000 0.00330 0.00331 -3.14156 D17 0.09387 -0.00183 0.00000 -0.00220 -0.00221 0.09166 D18 -2.75570 0.00305 0.00000 -0.05790 -0.05788 -2.81358 D19 2.19638 0.00162 0.00000 0.03960 0.03957 2.23596 D20 -2.87982 -0.00097 0.00000 -0.01778 -0.01788 -2.89770 D21 0.55379 0.00391 0.00000 -0.07348 -0.07355 0.48024 D22 -0.77731 0.00248 0.00000 0.02402 0.02390 -0.75340 D23 -0.00700 -0.00002 0.00000 -0.00804 -0.00802 -0.01502 D24 -2.96346 0.00089 0.00000 -0.00043 -0.00045 -2.96391 D25 2.97139 -0.00087 0.00000 0.00636 0.00654 2.97793 D26 0.01494 0.00003 0.00000 0.01397 0.01410 0.02904 D27 0.02823 0.00066 0.00000 0.00389 0.00387 0.03210 D28 -3.11970 0.00026 0.00000 0.00121 0.00121 -3.11849 D29 -3.13381 0.00056 0.00000 0.00195 0.00192 -3.13189 D30 0.00145 0.00016 0.00000 -0.00073 -0.00074 0.00071 D31 0.87523 -0.00160 0.00000 -0.00528 -0.00530 0.86993 D32 1.34738 -0.00076 0.00000 0.00049 0.00053 1.34792 D33 -0.98466 -0.00388 0.00000 0.05001 0.05161 -0.93305 D34 2.64264 0.00321 0.00000 -0.05049 -0.05207 2.59057 D35 3.05679 -0.00110 0.00000 -0.00599 -0.00612 3.05068 D36 -2.75424 -0.00026 0.00000 -0.00022 -0.00029 -2.75453 D37 1.19690 -0.00338 0.00000 0.04931 0.05079 1.24770 D38 -1.45899 0.00371 0.00000 -0.05120 -0.05289 -1.51188 D39 2.67029 -0.00309 0.00000 -0.03356 -0.03307 2.63722 D40 -0.66277 -0.00398 0.00000 -0.04149 -0.04095 -0.70372 D41 -0.06658 0.00181 0.00000 0.02949 0.02945 -0.03713 D42 2.88354 0.00091 0.00000 0.02156 0.02158 2.90512 D43 -2.12831 -0.00145 0.00000 0.03736 0.03721 -2.09110 D44 0.82182 -0.00234 0.00000 0.02943 0.02934 0.85115 D45 -3.05571 0.00108 0.00000 0.00725 0.00700 -3.04872 D46 2.76848 0.00046 0.00000 0.01726 0.01765 2.78613 D47 -1.08476 0.00375 0.00000 0.07213 0.07101 -1.01376 D48 1.36444 -0.00398 0.00000 -0.05731 -0.05561 1.30883 D49 -0.87323 0.00132 0.00000 0.00664 0.00601 -0.86722 D50 -1.33222 0.00070 0.00000 0.01665 0.01666 -1.31556 D51 1.09772 0.00399 0.00000 0.07152 0.07002 1.16774 D52 -2.73626 -0.00374 0.00000 -0.05792 -0.05660 -2.79286 Item Value Threshold Converged? Maximum Force 0.040586 0.000450 NO RMS Force 0.006746 0.000300 NO Maximum Displacement 0.305322 0.001800 NO RMS Displacement 0.055108 0.001200 NO Predicted change in Energy=-4.649114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848541 -0.706491 0.457947 2 6 0 -1.763176 -1.378590 -0.024512 3 6 0 -0.702366 0.773801 -0.661892 4 6 0 -1.863049 1.435970 -0.105706 5 6 0 -2.901119 0.725877 0.414447 6 1 0 -3.688793 -1.247099 0.887424 7 1 0 -1.716428 -2.464477 0.017134 8 1 0 -1.887322 2.523134 -0.136049 9 1 0 -3.779051 1.230087 0.811080 10 6 0 0.402204 1.502598 -1.047899 11 1 0 0.455196 2.571047 -0.864502 12 1 0 1.167719 1.136955 -1.721748 13 6 0 0.525336 -1.345117 -0.954515 14 1 0 1.161102 -1.020938 -1.773665 15 1 0 0.637567 -2.400729 -0.722542 16 6 0 -0.659185 -0.683744 -0.626600 17 16 0 1.893406 -0.077435 0.396479 18 8 0 1.593220 -0.308263 1.798704 19 8 0 3.234347 -0.265546 -0.134457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364734 0.000000 3 C 2.837494 2.482813 0.000000 4 C 2.424673 2.817502 1.447410 0.000000 5 C 1.433993 2.432360 2.448533 1.361022 0.000000 6 H 1.087534 2.134693 3.924686 3.393893 2.176413 7 H 2.136939 1.087690 3.460613 3.905134 3.426325 8 H 3.421586 3.905292 2.177338 1.087858 2.135641 9 H 2.177358 3.401052 3.441487 2.133998 1.087341 10 C 4.208918 3.746657 1.378485 2.454290 3.695090 11 H 4.837955 4.607211 2.147346 2.690434 4.037972 12 H 4.927444 4.218853 2.179998 3.447688 4.613865 13 C 3.712942 2.470489 2.466312 3.762885 4.231272 14 H 4.599587 3.426201 2.815962 4.238393 4.933643 15 H 4.051783 2.701034 3.446265 4.621020 4.857026 16 C 2.443366 1.436704 1.458612 2.492751 2.845536 17 S 4.783884 3.903950 2.929638 4.080875 4.861388 18 O 4.656764 3.966750 3.534842 4.314501 4.815048 19 O 6.127553 5.121152 4.105623 5.373959 6.239243 6 7 8 9 10 6 H 0.000000 7 H 2.475810 0.000000 8 H 4.302029 4.992888 0.000000 9 H 2.480005 4.305178 2.479448 0.000000 10 C 5.295523 4.621750 2.667376 4.583989 0.000000 11 H 5.900859 5.554254 2.453637 4.747062 1.085369 12 H 6.006429 4.930752 3.710689 5.558275 1.083411 13 C 4.600133 2.687484 4.631865 5.317588 2.851905 14 H 5.536608 3.683876 4.953294 6.012747 2.733294 15 H 4.758176 2.468294 5.564483 5.919572 3.923929 16 C 3.433389 2.168678 3.468866 3.932332 2.466604 17 S 5.724516 4.344280 4.619573 5.835946 2.608910 18 O 5.441645 4.333245 4.886129 5.674787 3.577833 19 O 7.066651 5.419266 5.831658 7.233167 3.461466 11 12 13 14 15 11 H 0.000000 12 H 1.816365 0.000000 13 C 3.917827 2.676188 0.000000 14 H 3.771901 2.158527 1.086415 0.000000 15 H 4.977145 3.714119 1.086611 1.811842 0.000000 16 C 3.448494 2.802119 1.395719 2.177821 2.153789 17 S 3.266952 2.547204 2.303001 2.477093 2.868281 18 O 4.083895 3.829267 3.129801 3.668303 3.412971 19 O 4.037686 2.959299 3.029308 2.748811 3.412934 16 17 18 19 16 C 0.000000 17 S 2.816029 0.000000 18 O 3.331128 1.452456 0.000000 19 O 3.946731 1.454442 2.536185 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 -2.812499 -0.952848 0.311621 2 6 0 -1.696361 -1.420692 -0.319136 3 6 0 -0.799242 0.889787 -0.464821 4 6 0 -1.988029 1.326099 0.236186 5 6 0 -2.962734 0.445395 0.592125 6 1 0 -3.603562 -1.634403 0.615651 7 1 0 -1.575384 -2.482158 -0.523403 8 1 0 -2.086399 2.387878 0.451557 9 1 0 -3.862739 0.784063 1.099673 10 6 0 0.243811 1.763373 -0.686428 11 1 0 0.229003 2.764606 -0.267694 12 1 0 1.015547 1.613453 -1.431900 13 6 0 0.561216 -1.016716 -1.237539 14 1 0 1.153398 -0.472847 -1.968173 15 1 0 0.750120 -2.086707 -1.250124 16 6 0 -0.656881 -0.531760 -0.758908 17 16 0 1.873214 0.010474 0.352227 18 8 0 1.623713 -0.549302 1.669053 19 8 0 3.210399 0.042141 -0.219030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9758686 0.6684694 0.6216047 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.9531798415 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.74D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997962 -0.062441 -0.003790 -0.012602 Ang= -7.32 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.188242017 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0065 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 -0.004777175 0.007858527 0.001533382 2 6 0.008667131 -0.000347978 -0.003930640 3 6 -0.017850192 -0.006114189 0.002523323 4 6 0.008685053 0.000358264 -0.004270116 5 6 -0.004149764 -0.008026959 0.002026701 6 1 0.001080379 -0.000509616 -0.000537787 7 1 -0.000385765 0.000733198 0.000437688 8 1 -0.000319396 -0.000728251 0.000467145 9 1 0.001058418 0.000554850 -0.000531391 10 6 0.013361173 0.004161504 0.001401455 11 1 -0.002368850 0.001378507 0.000265118 12 1 -0.001992279 -0.001120371 -0.001626421 13 6 0.012681595 -0.000603076 0.001465179 14 1 -0.002037307 0.000681351 -0.001171380 15 1 -0.001880696 -0.001275598 0.000644140 16 6 -0.016772970 0.005265005 0.001709283 17 16 -0.020181812 0.004826629 -0.023636680 18 8 0.000623794 -0.003521091 0.024402263 19 8 0.026558661 -0.003570704 -0.001171263 ------------------------------------------------------------------- Cartesian Forces: Max 0.026558661 RMS 0.008102276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025375550 RMS 0.004108096 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02412 0.00121 0.00870 0.01206 0.01330 Eigenvalues --- 0.01355 0.01743 0.01762 0.01959 0.02068 Eigenvalues --- 0.02107 0.02195 0.02237 0.02695 0.02706 Eigenvalues --- 0.02769 0.02923 0.03847 0.04111 0.04825 Eigenvalues --- 0.05397 0.08905 0.09912 0.10994 0.11241 Eigenvalues --- 0.11666 0.12428 0.12628 0.15241 0.16103 Eigenvalues --- 0.18571 0.18595 0.19403 0.23847 0.29611 Eigenvalues --- 0.30791 0.32394 0.32550 0.35179 0.35459 Eigenvalues --- 0.35480 0.35635 0.36288 0.36980 0.37012 Eigenvalues --- 0.45982 0.48287 0.54226 0.54626 0.77546 Eigenvalues --- 0.78734 Eigenvectors required to have negative eigenvalues: R14 R19 D21 D40 D18 1 0.54069 0.49923 -0.30878 0.28855 -0.25900 D39 R15 R20 A29 D44 1 0.23899 0.16261 0.14141 -0.10097 0.07866 RFO step: Lambda0=4.618426387D-04 Lambda=-5.24772572D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03708524 RMS(Int)= 0.00058481 Iteration 2 RMS(Cart)= 0.00065533 RMS(Int)= 0.00018554 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00018554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57897 0.00413 0.00000 0.01048 0.01047 2.58944 R2 2.70985 -0.00545 0.00000 -0.01567 -0.01569 2.69417 R3 2.05514 -0.00079 0.00000 -0.00226 -0.00226 2.05288 R4 2.05544 -0.00073 0.00000 -0.00237 -0.00237 2.05306 R5 2.71498 -0.00576 0.00000 -0.01889 -0.01888 2.69610 R6 2.73521 -0.00612 0.00000 -0.01677 -0.01676 2.71845 R7 2.60496 0.01183 0.00000 0.01347 0.01323 2.61819 R8 2.75638 -0.00508 0.00000 -0.00334 -0.00353 2.75285 R9 2.57196 0.00408 0.00000 0.00914 0.00913 2.58109 R10 2.05575 -0.00073 0.00000 -0.00234 -0.00234 2.05341 R11 2.05478 -0.00079 0.00000 -0.00225 -0.00225 2.05253 R12 2.05105 0.00129 0.00000 0.00216 0.00216 2.05321 R13 2.04735 0.00061 0.00000 -0.00284 -0.00297 2.04438 R14 4.93013 0.00338 0.00000 0.16896 0.16908 5.09921 R15 4.81352 -0.00094 0.00000 0.08609 0.08610 4.89961 R16 2.05303 0.00058 0.00000 -0.00191 -0.00204 2.05099 R17 2.05340 0.00118 0.00000 0.00241 0.00241 2.05581 R18 2.63753 0.01143 0.00000 0.01800 0.01803 2.65556 R19 4.35204 0.00188 0.00000 0.02668 0.02659 4.37864 R20 4.68103 -0.00110 0.00000 0.04109 0.04139 4.72241 R21 2.74474 0.02399 0.00000 0.03375 0.03375 2.77849 R22 2.74850 0.02538 0.00000 0.03379 0.03379 2.78229 A1 2.10639 -0.00087 0.00000 -0.00101 -0.00106 2.10534 A2 2.10512 -0.00064 0.00000 -0.01097 -0.01095 2.09417 A3 2.07166 0.00150 0.00000 0.01196 0.01198 2.08364 A4 2.10866 -0.00039 0.00000 -0.00725 -0.00725 2.10141 A5 2.11892 -0.00029 0.00000 -0.00125 -0.00126 2.11766 A6 2.05540 0.00068 0.00000 0.00840 0.00840 2.06380 A7 2.10400 0.00120 0.00000 -0.00229 -0.00221 2.10178 A8 2.06189 0.00127 0.00000 0.00170 0.00174 2.06364 A9 2.10756 -0.00255 0.00000 0.00177 0.00160 2.10917 A10 2.11740 -0.00028 0.00000 -0.00104 -0.00106 2.11635 A11 2.05372 0.00065 0.00000 0.00775 0.00776 2.06148 A12 2.11186 -0.00037 0.00000 -0.00676 -0.00675 2.10511 A13 2.09991 -0.00088 0.00000 -0.00128 -0.00133 2.09859 A14 2.07342 0.00150 0.00000 0.01193 0.01195 2.08536 A15 2.10982 -0.00063 0.00000 -0.01070 -0.01068 2.09914 A16 2.10861 -0.00215 0.00000 -0.01606 -0.01647 2.09214 A17 2.16749 -0.00028 0.00000 -0.01318 -0.01316 2.15434 A18 1.55358 0.00457 0.00000 0.00395 0.00381 1.55739 A19 1.98540 0.00176 0.00000 0.02619 0.02644 2.01184 A20 2.06546 0.00009 0.00000 0.04194 0.04233 2.10779 A21 1.97187 0.00124 0.00000 0.01949 0.01911 1.99097 A22 2.13222 -0.00052 0.00000 -0.02021 -0.02058 2.11164 A23 2.09190 -0.00212 0.00000 -0.01987 -0.02050 2.07140 A24 1.92640 -0.00041 0.00000 0.00008 0.00048 1.92688 A25 1.67648 0.00492 0.00000 0.03467 0.03499 1.71147 A26 2.06085 0.00103 0.00000 0.00214 0.00208 2.06294 A27 2.11932 0.00068 0.00000 -0.00265 -0.00275 2.11657 A28 2.08627 -0.00182 0.00000 0.00026 0.00038 2.08666 A29 1.23349 -0.00171 0.00000 -0.02815 -0.02791 1.20558 A30 1.13368 -0.00153 0.00000 -0.02949 -0.02925 1.10443 A31 2.10901 0.00141 0.00000 0.01523 0.01527 2.12428 A32 1.98581 0.00351 0.00000 0.04272 0.04254 2.02835 A33 1.16512 -0.00164 0.00000 -0.02315 -0.02293 1.14219 A34 0.88773 -0.00170 0.00000 -0.02004 -0.01981 0.86792 A35 2.53171 0.00139 0.00000 0.00239 0.00236 2.53408 A36 1.59156 0.00395 0.00000 0.05440 0.05419 1.64574 A37 1.93487 0.00189 0.00000 0.00437 0.00457 1.93944 A38 1.83625 0.00408 0.00000 0.02482 0.02509 1.86134 A39 2.38061 0.00201 0.00000 0.00031 0.00045 2.38106 A40 1.47413 0.00438 0.00000 0.03948 0.03984 1.51397 A41 2.12047 -0.00590 0.00000 -0.05066 -0.05078 2.06969 D1 3.13006 -0.00037 0.00000 -0.00755 -0.00761 3.12245 D2 -0.03350 -0.00046 0.00000 -0.01295 -0.01297 -0.04647 D3 -0.00643 -0.00011 0.00000 -0.00302 -0.00307 -0.00950 D4 3.11319 -0.00020 0.00000 -0.00842 -0.00843 3.10477 D5 -0.00454 0.00001 0.00000 -0.00119 -0.00118 -0.00572 D6 -3.13733 0.00028 0.00000 0.00456 0.00463 -3.13270 D7 3.13204 -0.00026 0.00000 -0.00570 -0.00576 3.12628 D8 -0.00075 0.00002 0.00000 0.00005 0.00005 -0.00070 D9 0.04245 0.00051 0.00000 0.01681 0.01682 0.05927 D10 2.98751 -0.00035 0.00000 0.01537 0.01526 3.00277 D11 -3.12046 0.00041 0.00000 0.01138 0.01138 -3.10908 D12 -0.17541 -0.00044 0.00000 0.00994 0.00982 -0.16558 D13 -3.01490 0.00041 0.00000 -0.01568 -0.01565 -3.03056 D14 0.14837 0.00046 0.00000 -0.01330 -0.01324 0.13512 D15 -0.02164 -0.00044 0.00000 -0.00662 -0.00668 -0.02832 D16 -3.14156 -0.00039 0.00000 -0.00424 -0.00427 3.13736 D17 0.09166 -0.00137 0.00000 -0.02612 -0.02590 0.06576 D18 -2.81358 0.00203 0.00000 -0.01308 -0.01307 -2.82665 D19 2.23596 0.00116 0.00000 0.02195 0.02212 2.25808 D20 -2.89770 -0.00083 0.00000 -0.03540 -0.03511 -2.93282 D21 0.48024 0.00256 0.00000 -0.02236 -0.02228 0.45796 D22 -0.75340 0.00169 0.00000 0.01267 0.01291 -0.74049 D23 -0.01502 -0.00006 0.00000 -0.00705 -0.00703 -0.02205 D24 -2.96391 0.00050 0.00000 -0.00529 -0.00513 -2.96904 D25 2.97793 -0.00058 0.00000 0.00167 0.00165 2.97957 D26 0.02904 -0.00002 0.00000 0.00343 0.00355 0.03258 D27 0.03210 0.00044 0.00000 0.01091 0.01093 0.04302 D28 -3.11849 0.00017 0.00000 0.00516 0.00519 -3.11330 D29 -3.13189 0.00040 0.00000 0.00863 0.00863 -3.12326 D30 0.00071 0.00013 0.00000 0.00288 0.00290 0.00361 D31 0.86993 -0.00120 0.00000 -0.01103 -0.01110 0.85883 D32 1.34792 -0.00061 0.00000 -0.01051 -0.01047 1.33745 D33 -0.93305 -0.00223 0.00000 0.00206 0.00210 -0.93095 D34 2.59057 0.00173 0.00000 -0.00635 -0.00674 2.58383 D35 3.05068 -0.00077 0.00000 -0.01267 -0.01247 3.03820 D36 -2.75453 -0.00019 0.00000 -0.01215 -0.01184 -2.76637 D37 1.24770 -0.00180 0.00000 0.00042 0.00073 1.24843 D38 -1.51188 0.00215 0.00000 -0.00799 -0.00811 -1.51999 D39 2.63722 -0.00201 0.00000 -0.01391 -0.01352 2.62370 D40 -0.70372 -0.00256 0.00000 -0.01517 -0.01492 -0.71864 D41 -0.03713 0.00122 0.00000 0.03313 0.03288 -0.00425 D42 2.90512 0.00067 0.00000 0.03187 0.03148 2.93660 D43 -2.09110 -0.00084 0.00000 0.01699 0.01675 -2.07434 D44 0.85115 -0.00140 0.00000 0.01572 0.01535 0.86651 D45 -3.04872 0.00073 0.00000 0.01273 0.01248 -3.03624 D46 2.78613 0.00045 0.00000 0.02126 0.02105 2.80718 D47 -1.01376 0.00146 0.00000 0.02138 0.02135 -0.99240 D48 1.30883 -0.00164 0.00000 -0.02177 -0.02172 1.28711 D49 -0.86722 0.00076 0.00000 0.00849 0.00811 -0.85910 D50 -1.31556 0.00048 0.00000 0.01701 0.01668 -1.29888 D51 1.16774 0.00148 0.00000 0.01714 0.01699 1.18473 D52 -2.79286 -0.00162 0.00000 -0.02601 -0.02609 -2.81895 Item Value Threshold Converged? Maximum Force 0.025376 0.000450 NO RMS Force 0.004108 0.000300 NO Maximum Displacement 0.182419 0.001800 NO RMS Displacement 0.037377 0.001200 NO Predicted change in Energy=-2.530962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.858799 -0.700093 0.451929 2 6 0 -1.756923 -1.367460 -0.015126 3 6 0 -0.720288 0.784656 -0.659722 4 6 0 -1.879537 1.439738 -0.115288 5 6 0 -2.922789 0.723148 0.398214 6 1 0 -3.690471 -1.255402 0.876288 7 1 0 -1.704482 -2.451025 0.043823 8 1 0 -1.914723 2.525417 -0.143583 9 1 0 -3.801678 1.233568 0.781290 10 6 0 0.382469 1.524245 -1.055335 11 1 0 0.397860 2.599192 -0.897971 12 1 0 1.150195 1.143091 -1.715407 13 6 0 0.528459 -1.330737 -0.946450 14 1 0 1.139667 -0.998522 -1.779523 15 1 0 0.615578 -2.392888 -0.727950 16 6 0 -0.667890 -0.670557 -0.618321 17 16 0 1.956413 -0.107701 0.407789 18 8 0 1.689752 -0.367568 1.830175 19 8 0 3.318257 -0.330062 -0.105705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370274 0.000000 3 C 2.830809 2.474211 0.000000 4 C 2.420654 2.811659 1.438541 0.000000 5 C 1.425692 2.429143 2.444181 1.365854 0.000000 6 H 1.086336 2.132084 3.917033 3.395067 2.175443 7 H 2.136530 1.086434 3.454453 3.897948 3.418368 8 H 3.413185 3.898191 2.173321 1.086618 2.134927 9 H 2.176360 3.403035 3.431181 2.130958 1.086150 10 C 4.210147 3.744461 1.385487 2.451020 3.698552 11 H 4.828389 4.599656 2.144658 2.672726 4.028194 12 H 4.915964 4.200614 2.177533 3.439136 4.607921 13 C 3.718426 2.468134 2.473150 3.763616 4.235289 14 H 4.588700 3.411663 2.809468 4.222604 4.920390 15 H 4.040911 2.681115 3.447604 4.614106 4.847470 16 C 2.438522 1.426714 1.456744 2.484849 2.839071 17 S 4.851715 3.943947 3.016721 4.169255 4.949445 18 O 4.764394 4.035404 3.651780 4.448708 4.951334 19 O 6.213204 5.180913 4.226035 5.490842 6.349318 6 7 8 9 10 6 H 0.000000 7 H 2.463060 0.000000 8 H 4.299768 4.984406 0.000000 9 H 2.493263 4.303291 2.466752 0.000000 10 C 5.295889 4.622368 2.666595 4.578730 0.000000 11 H 5.892396 5.550812 2.433636 4.724507 1.086514 12 H 5.991802 4.915459 3.711493 5.546416 1.081839 13 C 4.596457 2.687324 4.635047 5.320792 2.860785 14 H 5.518111 3.677437 4.942039 5.996406 2.731694 15 H 4.733868 2.445750 5.561801 5.911102 3.937696 16 C 3.422265 2.164030 3.463267 3.924949 2.472122 17 S 5.781350 4.361857 4.714129 5.924029 2.698384 18 O 5.535788 4.364937 5.025666 5.815462 3.689731 19 O 7.137425 5.454242 5.961483 7.343376 3.599876 11 12 13 14 15 11 H 0.000000 12 H 1.831513 0.000000 13 C 3.932398 2.664147 0.000000 14 H 3.777693 2.142598 1.085336 0.000000 15 H 4.999717 3.709991 1.087886 1.823385 0.000000 16 C 3.450404 2.792552 1.405261 2.173296 2.150752 17 S 3.385464 2.592764 2.317074 2.498993 2.882676 18 O 4.232426 3.891576 3.160054 3.705484 3.435079 19 O 4.211524 3.076006 3.080776 2.827501 3.456431 16 17 18 19 16 C 0.000000 17 S 2.873443 0.000000 18 O 3.412537 1.470313 0.000000 19 O 4.033371 1.472325 2.530033 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 -2.824470 -0.998472 0.289800 2 6 0 -1.689433 -1.418337 -0.352893 3 6 0 -0.858987 0.911401 -0.419240 4 6 0 -2.047257 1.294009 0.295621 5 6 0 -3.007813 0.377286 0.615792 6 1 0 -3.590976 -1.717889 0.563723 7 1 0 -1.545466 -2.470157 -0.583727 8 1 0 -2.173070 2.341359 0.556328 9 1 0 -3.910950 0.688383 1.132787 10 6 0 0.163332 1.824600 -0.620497 11 1 0 0.095709 2.817427 -0.184338 12 1 0 0.934735 1.700462 -1.368764 13 6 0 0.548709 -0.933851 -1.273585 14 1 0 1.098829 -0.341215 -1.997536 15 1 0 0.731402 -2.003879 -1.345403 16 6 0 -0.685007 -0.492879 -0.765408 17 16 0 1.920299 0.013550 0.335765 18 8 0 1.729343 -0.633433 1.642199 19 8 0 3.275727 0.056704 -0.237555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9694788 0.6468876 0.6011555 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 682.7974594459 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.68D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 -0.022291 -0.005174 -0.006358 Ang= -2.72 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.190934333 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0067 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 -0.000614730 0.000351947 0.000175775 2 6 0.000354352 -0.000388998 -0.000366162 3 6 -0.003751293 -0.001485721 -0.000354886 4 6 0.000451931 0.000196633 -0.000596214 5 6 -0.000568985 -0.000319157 0.000252996 6 1 -0.000001376 -0.000024198 0.000003330 7 1 0.000012894 -0.000030920 0.000102942 8 1 0.000001794 0.000049367 0.000096235 9 1 0.000014391 0.000034529 0.000013948 10 6 0.002734414 0.000965802 0.001963261 11 1 -0.000173787 0.000119429 -0.000178870 12 1 -0.000209761 0.000082694 -0.000914900 13 6 0.002417674 0.000085645 0.001094960 14 1 0.000033019 -0.000241468 -0.000589602 15 1 0.000078713 -0.000074759 -0.000053060 16 6 -0.002037912 0.001676482 0.000575603 17 16 -0.002727322 -0.000416593 -0.004832332 18 8 -0.000703703 -0.000012710 0.003974326 19 8 0.004689686 -0.000568007 -0.000367350 ------------------------------------------------------------------- Cartesian Forces: Max 0.004832332 RMS 0.001427573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004551589 RMS 0.000769139 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01884 0.00399 0.00859 0.01181 0.01325 Eigenvalues --- 0.01352 0.01723 0.01764 0.01979 0.02070 Eigenvalues --- 0.02107 0.02201 0.02235 0.02692 0.02708 Eigenvalues --- 0.02753 0.02941 0.03845 0.04078 0.04751 Eigenvalues --- 0.05379 0.08818 0.09869 0.10982 0.11222 Eigenvalues --- 0.11666 0.12427 0.12623 0.15216 0.15927 Eigenvalues --- 0.18564 0.18594 0.19395 0.23848 0.29435 Eigenvalues --- 0.30741 0.32305 0.32541 0.35177 0.35459 Eigenvalues --- 0.35480 0.35635 0.36283 0.36979 0.37010 Eigenvalues --- 0.45974 0.47871 0.54223 0.54614 0.76631 Eigenvalues --- 0.78734 Eigenvectors required to have negative eigenvalues: R19 R14 D40 D21 D39 1 0.57423 0.45220 0.32936 -0.28863 0.26974 D18 R20 R15 A29 A37 1 -0.25026 0.12586 0.10535 -0.09194 0.08344 RFO step: Lambda0=1.148114746D-04 Lambda=-2.97801981D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01231088 RMS(Int)= 0.00009626 Iteration 2 RMS(Cart)= 0.00011083 RMS(Int)= 0.00004010 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58944 0.00074 0.00000 -0.00035 -0.00035 2.58910 R2 2.69417 -0.00004 0.00000 0.00307 0.00307 2.69724 R3 2.05288 0.00001 0.00000 0.00000 0.00000 2.05287 R4 2.05306 0.00004 0.00000 0.00001 0.00001 2.05307 R5 2.69610 0.00025 0.00000 0.00444 0.00444 2.70054 R6 2.71845 -0.00005 0.00000 0.00304 0.00304 2.72148 R7 2.61819 0.00288 0.00000 0.00129 0.00125 2.61944 R8 2.75285 -0.00081 0.00000 0.00201 0.00196 2.75481 R9 2.58109 0.00062 0.00000 -0.00046 -0.00046 2.58063 R10 2.05341 0.00005 0.00000 0.00001 0.00001 2.05343 R11 2.05253 0.00001 0.00000 0.00000 0.00000 2.05253 R12 2.05321 0.00009 0.00000 0.00008 0.00008 2.05329 R13 2.04438 0.00066 0.00000 0.00052 0.00049 2.04487 R14 5.09921 0.00067 0.00000 0.06646 0.06648 5.16569 R15 4.89961 -0.00019 0.00000 0.05030 0.05033 4.94994 R16 2.05099 0.00057 0.00000 0.00053 0.00056 2.05155 R17 2.05581 0.00007 0.00000 0.00008 0.00008 2.05589 R18 2.65556 0.00280 0.00000 -0.00009 -0.00009 2.65547 R19 4.37864 -0.00015 0.00000 0.04230 0.04231 4.42095 R20 4.72241 -0.00039 0.00000 0.01852 0.01851 4.74092 R21 2.77849 0.00397 0.00000 0.00746 0.00746 2.78595 R22 2.78229 0.00455 0.00000 0.00772 0.00772 2.79002 A1 2.10534 -0.00011 0.00000 -0.00002 -0.00002 2.10531 A2 2.09417 0.00003 0.00000 0.00004 0.00004 2.09421 A3 2.08364 0.00007 0.00000 -0.00002 -0.00002 2.08362 A4 2.10141 -0.00004 0.00000 0.00001 0.00001 2.10143 A5 2.11766 0.00001 0.00000 0.00032 0.00032 2.11798 A6 2.06380 0.00003 0.00000 -0.00035 -0.00035 2.06345 A7 2.10178 0.00046 0.00000 -0.00238 -0.00234 2.09944 A8 2.06364 0.00036 0.00000 -0.00042 -0.00040 2.06324 A9 2.10917 -0.00085 0.00000 0.00292 0.00286 2.11202 A10 2.11635 -0.00003 0.00000 0.00062 0.00061 2.11696 A11 2.06148 0.00005 0.00000 -0.00053 -0.00052 2.06095 A12 2.10511 -0.00002 0.00000 -0.00007 -0.00007 2.10504 A13 2.09859 -0.00018 0.00000 0.00009 0.00009 2.09867 A14 2.08536 0.00012 0.00000 0.00002 0.00002 2.08538 A15 2.09914 0.00006 0.00000 -0.00012 -0.00012 2.09902 A16 2.09214 -0.00049 0.00000 -0.00172 -0.00174 2.09040 A17 2.15434 0.00016 0.00000 -0.00105 -0.00105 2.15328 A18 1.55739 0.00116 0.00000 0.00007 0.00007 1.55746 A19 2.01184 0.00012 0.00000 0.00157 0.00158 2.01342 A20 2.10779 0.00009 0.00000 0.01026 0.01026 2.11805 A21 1.99097 -0.00013 0.00000 0.00069 0.00070 1.99167 A22 2.11164 0.00015 0.00000 0.00281 0.00279 2.11442 A23 2.07140 -0.00034 0.00000 0.00078 0.00075 2.07215 A24 1.92688 -0.00020 0.00000 -0.00017 -0.00016 1.92672 A25 1.71147 0.00108 0.00000 0.00165 0.00166 1.71313 A26 2.06294 -0.00005 0.00000 -0.00072 -0.00073 2.06221 A27 2.11657 0.00018 0.00000 -0.00362 -0.00363 2.11295 A28 2.08666 -0.00014 0.00000 0.00621 0.00617 2.09283 A29 1.20558 -0.00015 0.00000 -0.01045 -0.01039 1.19519 A30 1.10443 0.00005 0.00000 -0.00740 -0.00737 1.09706 A31 2.12428 -0.00049 0.00000 -0.02092 -0.02087 2.10341 A32 2.02835 0.00068 0.00000 0.01987 0.01986 2.04820 A33 1.14219 -0.00008 0.00000 -0.00719 -0.00719 1.13500 A34 0.86792 -0.00003 0.00000 -0.00284 -0.00286 0.86506 A35 2.53408 -0.00039 0.00000 -0.02584 -0.02579 2.50828 A36 1.64574 0.00065 0.00000 0.02454 0.02448 1.67022 A37 1.93944 0.00011 0.00000 0.00591 0.00580 1.94524 A38 1.86134 0.00081 0.00000 0.01443 0.01441 1.87576 A39 2.38106 0.00029 0.00000 0.00591 0.00564 2.38670 A40 1.51397 0.00065 0.00000 0.01866 0.01865 1.53262 A41 2.06969 -0.00044 0.00000 -0.00318 -0.00329 2.06640 D1 3.12245 -0.00008 0.00000 -0.00119 -0.00120 3.12125 D2 -0.04647 -0.00009 0.00000 -0.00170 -0.00171 -0.04818 D3 -0.00950 -0.00002 0.00000 -0.00067 -0.00067 -0.01017 D4 3.10477 -0.00002 0.00000 -0.00118 -0.00118 3.10359 D5 -0.00572 0.00000 0.00000 -0.00003 -0.00003 -0.00575 D6 -3.13270 0.00009 0.00000 0.00089 0.00090 -3.13181 D7 3.12628 -0.00006 0.00000 -0.00054 -0.00055 3.12573 D8 -0.00070 0.00002 0.00000 0.00037 0.00037 -0.00033 D9 0.05927 0.00008 0.00000 0.00157 0.00158 0.06085 D10 3.00277 0.00000 0.00000 0.01305 0.01302 3.01579 D11 -3.10908 0.00008 0.00000 0.00108 0.00109 -3.10799 D12 -0.16558 0.00000 0.00000 0.01255 0.01253 -0.15306 D13 -3.03056 0.00026 0.00000 -0.00308 -0.00307 -3.03363 D14 0.13512 0.00021 0.00000 -0.00401 -0.00401 0.13111 D15 -0.02832 -0.00010 0.00000 -0.00186 -0.00186 -0.03018 D16 3.13736 -0.00016 0.00000 -0.00279 -0.00280 3.13457 D17 0.06576 -0.00026 0.00000 -0.00586 -0.00585 0.05990 D18 -2.82665 0.00072 0.00000 -0.00012 -0.00014 -2.82679 D19 2.25808 0.00047 0.00000 0.00602 0.00602 2.26410 D20 -2.93282 0.00001 0.00000 -0.00683 -0.00682 -2.93964 D21 0.45796 0.00100 0.00000 -0.00109 -0.00111 0.45685 D22 -0.74049 0.00074 0.00000 0.00505 0.00505 -0.73544 D23 -0.02205 0.00001 0.00000 0.00018 0.00018 -0.02188 D24 -2.96904 0.00005 0.00000 -0.00996 -0.00999 -2.97903 D25 2.97957 -0.00024 0.00000 0.00096 0.00096 2.98054 D26 0.03258 -0.00020 0.00000 -0.00918 -0.00920 0.02338 D27 0.04302 0.00009 0.00000 0.00184 0.00184 0.04486 D28 -3.11330 0.00001 0.00000 0.00091 0.00091 -3.11238 D29 -3.12326 0.00015 0.00000 0.00279 0.00280 -3.12046 D30 0.00361 0.00006 0.00000 0.00187 0.00187 0.00548 D31 0.85883 -0.00034 0.00000 -0.00476 -0.00471 0.85412 D32 1.33745 -0.00009 0.00000 -0.00440 -0.00437 1.33308 D33 -0.93095 -0.00052 0.00000 -0.01146 -0.01160 -0.94254 D34 2.58383 0.00032 0.00000 0.00118 0.00116 2.58499 D35 3.03820 -0.00007 0.00000 -0.00273 -0.00266 3.03554 D36 -2.76637 0.00017 0.00000 -0.00238 -0.00232 -2.76868 D37 1.24843 -0.00025 0.00000 -0.00943 -0.00954 1.23888 D38 -1.51999 0.00059 0.00000 0.00321 0.00322 -1.51677 D39 2.62370 -0.00069 0.00000 0.01147 0.01147 2.63517 D40 -0.71864 -0.00076 0.00000 0.02231 0.02231 -0.69633 D41 -0.00425 0.00006 0.00000 0.00193 0.00192 -0.00233 D42 2.93660 -0.00001 0.00000 0.01277 0.01276 2.94936 D43 -2.07434 -0.00030 0.00000 0.00063 0.00061 -2.07373 D44 0.86651 -0.00037 0.00000 0.01147 0.01145 0.87796 D45 -3.03624 0.00022 0.00000 0.00051 0.00052 -3.03572 D46 2.80718 0.00008 0.00000 0.00389 0.00387 2.81105 D47 -0.99240 -0.00039 0.00000 -0.02629 -0.02635 -1.01875 D48 1.28711 -0.00026 0.00000 -0.01509 -0.01507 1.27204 D49 -0.85910 0.00034 0.00000 0.00224 0.00223 -0.85688 D50 -1.29888 0.00019 0.00000 0.00562 0.00558 -1.29329 D51 1.18473 -0.00027 0.00000 -0.02456 -0.02464 1.16009 D52 -2.81895 -0.00014 0.00000 -0.01336 -0.01336 -2.83230 Item Value Threshold Converged? Maximum Force 0.004552 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.064294 0.001800 NO RMS Displacement 0.012330 0.001200 NO Predicted change in Energy=-9.266068D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.861298 -0.700945 0.452450 2 6 0 -1.757631 -1.366954 -0.011769 3 6 0 -0.723133 0.787622 -0.660644 4 6 0 -1.885149 1.441352 -0.116234 5 6 0 -2.927756 0.723724 0.396475 6 1 0 -3.692490 -1.257037 0.876715 7 1 0 -1.702884 -2.450261 0.049856 8 1 0 -1.921236 2.527030 -0.143739 9 1 0 -3.807792 1.233235 0.778126 10 6 0 0.376231 1.532535 -1.058021 11 1 0 0.382327 2.608424 -0.906284 12 1 0 1.145205 1.153206 -1.718117 13 6 0 0.522514 -1.334783 -0.954672 14 1 0 1.139552 -0.997756 -1.781881 15 1 0 0.603579 -2.399136 -0.744509 16 6 0 -0.667737 -0.668458 -0.617130 17 16 0 1.981810 -0.120439 0.412412 18 8 0 1.704675 -0.356828 1.840966 19 8 0 3.352280 -0.353491 -0.084874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370091 0.000000 3 C 2.833118 2.476575 0.000000 4 C 2.421922 2.813140 1.440148 0.000000 5 C 1.427316 2.430389 2.445801 1.365610 0.000000 6 H 1.086334 2.131940 3.919335 3.396136 2.176893 7 H 2.136378 1.086439 3.456676 3.899418 3.419742 8 H 3.414525 3.899654 2.174438 1.086626 2.134672 9 H 2.177836 3.404127 3.432746 2.130668 1.086150 10 C 4.213259 3.749006 1.386148 2.451350 3.699468 11 H 4.828994 4.602522 2.144225 2.669772 4.025658 12 H 4.919482 4.205863 2.177749 3.439782 4.609226 13 C 3.719130 2.467623 2.478446 3.769184 4.238799 14 H 4.592072 3.415153 2.813244 4.227581 4.924603 15 H 4.040041 2.679107 3.452915 4.619290 4.850198 16 C 2.440649 1.429065 1.457783 2.486823 2.841347 17 S 4.877939 3.964486 3.048400 4.203811 4.981637 18 O 4.784820 4.054694 3.669070 4.466645 4.971274 19 O 6.246438 5.209956 4.271141 5.536524 6.389909 6 7 8 9 10 6 H 0.000000 7 H 2.462927 0.000000 8 H 4.300911 4.985839 0.000000 9 H 2.494889 4.304551 2.466340 0.000000 10 C 5.299001 4.627394 2.665200 4.578981 0.000000 11 H 5.892793 5.554512 2.427859 4.720749 1.086554 12 H 5.995475 4.921617 3.710676 5.547054 1.082098 13 C 4.596334 2.684356 4.641458 5.324365 2.872906 14 H 5.521231 3.680282 4.947327 6.000597 2.740256 15 H 4.731698 2.439959 5.568009 5.913774 3.950697 16 C 3.424490 2.165923 3.465040 3.927228 2.475606 17 S 5.805611 4.374528 4.748913 5.956985 2.733566 18 O 5.556037 4.382009 5.040132 5.834828 3.706560 19 O 7.167275 5.474421 6.009229 7.384382 3.655266 11 12 13 14 15 11 H 0.000000 12 H 1.832680 0.000000 13 C 3.945995 2.675945 0.000000 14 H 3.787426 2.151914 1.085631 0.000000 15 H 5.015056 3.722956 1.087928 1.824081 0.000000 16 C 3.453143 2.795959 1.405212 2.175172 2.151212 17 S 3.426953 2.619396 2.339465 2.508786 2.903523 18 O 4.253083 3.906441 3.188965 3.722254 3.473919 19 O 4.274141 3.131900 3.118823 2.862006 3.489289 16 17 18 19 16 C 0.000000 17 S 2.894889 0.000000 18 O 3.430406 1.474262 0.000000 19 O 4.067313 1.476413 2.534457 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 -2.828924 -1.008388 0.296130 2 6 0 -1.692132 -1.423186 -0.346362 3 6 0 -0.873794 0.913144 -0.419230 4 6 0 -2.064330 1.289675 0.298316 5 6 0 -3.019623 0.368476 0.620336 6 1 0 -3.591246 -1.731472 0.572057 7 1 0 -1.542151 -2.474743 -0.574577 8 1 0 -2.194542 2.336316 0.559741 9 1 0 -3.923752 0.675517 1.138022 10 6 0 0.140384 1.835643 -0.623785 11 1 0 0.060349 2.829866 -0.192838 12 1 0 0.911373 1.716208 -1.373618 13 6 0 0.536281 -0.931851 -1.285474 14 1 0 1.087704 -0.333648 -2.004279 15 1 0 0.716921 -2.001659 -1.365896 16 6 0 -0.691921 -0.491662 -0.763577 17 16 0 1.940785 0.012914 0.329420 18 8 0 1.743731 -0.614376 1.648938 19 8 0 3.304663 0.047612 -0.234871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9605372 0.6391024 0.5946965 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.2886427604 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000578 -0.001125 -0.001273 Ang= 0.21 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.191026678 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0067 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 0.000065742 0.000302318 -0.000058172 2 6 0.000260819 0.000315067 -0.000187982 3 6 -0.001246097 -0.000086411 -0.000016365 4 6 0.000251841 -0.000264915 -0.000252873 5 6 0.000002510 -0.000346256 0.000028828 6 1 0.000008033 -0.000000511 0.000005967 7 1 0.000003384 -0.000001412 -0.000002075 8 1 -0.000001597 0.000005852 -0.000002774 9 1 0.000005179 -0.000005791 0.000016064 10 6 0.000540321 -0.000098505 0.000974640 11 1 0.000007426 0.000025798 -0.000097486 12 1 0.000012927 -0.000046166 -0.000233863 13 6 0.000261326 0.000107010 0.000345606 14 1 -0.000055666 -0.000070627 -0.000110869 15 1 0.000019821 0.000050151 0.000001575 16 6 -0.000469482 -0.000041510 0.000215180 17 16 0.000421949 0.000728130 -0.000711404 18 8 0.000033431 -0.000066418 -0.000557516 19 8 -0.000121867 -0.000505806 0.000643520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246097 RMS 0.000329970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600151 RMS 0.000172623 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01334 0.00241 0.00667 0.01111 0.01304 Eigenvalues --- 0.01347 0.01654 0.01767 0.01968 0.02073 Eigenvalues --- 0.02111 0.02202 0.02238 0.02653 0.02708 Eigenvalues --- 0.02729 0.02971 0.03841 0.04046 0.04909 Eigenvalues --- 0.05339 0.08759 0.09873 0.10969 0.11167 Eigenvalues --- 0.11666 0.12427 0.12621 0.15200 0.15856 Eigenvalues --- 0.18567 0.18594 0.19392 0.23844 0.29339 Eigenvalues --- 0.30726 0.32273 0.32543 0.35176 0.35459 Eigenvalues --- 0.35480 0.35635 0.36281 0.36979 0.37011 Eigenvalues --- 0.45971 0.47811 0.54223 0.54617 0.76698 Eigenvalues --- 0.78733 Eigenvectors required to have negative eigenvalues: R19 R14 D40 D21 D39 1 0.59130 0.42252 0.33646 -0.29761 0.27864 D18 R20 A29 R18 A37 1 -0.26560 0.12076 -0.09014 -0.07890 0.07672 RFO step: Lambda0=2.608460208D-05 Lambda=-1.20985921D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02631181 RMS(Int)= 0.00046659 Iteration 2 RMS(Cart)= 0.00044397 RMS(Int)= 0.00017012 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00017012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58910 -0.00011 0.00000 -0.00052 -0.00051 2.58859 R2 2.69724 -0.00038 0.00000 0.00090 0.00092 2.69816 R3 2.05287 0.00000 0.00000 0.00007 0.00007 2.05295 R4 2.05307 0.00000 0.00000 -0.00001 -0.00001 2.05306 R5 2.70054 -0.00046 0.00000 -0.00122 -0.00123 2.69931 R6 2.72148 -0.00040 0.00000 0.00177 0.00176 2.72325 R7 2.61944 0.00060 0.00000 -0.00239 -0.00234 2.61710 R8 2.75481 -0.00024 0.00000 0.00369 0.00380 2.75861 R9 2.58063 -0.00002 0.00000 -0.00143 -0.00142 2.57921 R10 2.05343 0.00001 0.00000 0.00008 0.00008 2.05350 R11 2.05253 0.00000 0.00000 -0.00004 -0.00004 2.05248 R12 2.05329 0.00001 0.00000 -0.00005 -0.00005 2.05324 R13 2.04487 0.00029 0.00000 0.00075 0.00079 2.04566 R14 5.16569 -0.00005 0.00000 0.09895 0.09878 5.26447 R15 4.94994 -0.00018 0.00000 0.05192 0.05198 5.00192 R16 2.05155 0.00011 0.00000 0.00063 0.00068 2.05223 R17 2.05589 -0.00005 0.00000 -0.00016 -0.00016 2.05572 R18 2.65547 0.00024 0.00000 0.00048 0.00055 2.65602 R19 4.42095 -0.00002 0.00000 -0.01498 -0.01507 4.40588 R20 4.74092 -0.00011 0.00000 0.00831 0.00834 4.74926 R21 2.78595 -0.00054 0.00000 0.00265 0.00265 2.78861 R22 2.79002 -0.00025 0.00000 0.00314 0.00314 2.79316 A1 2.10531 -0.00001 0.00000 0.00116 0.00117 2.10648 A2 2.09421 0.00000 0.00000 -0.00039 -0.00040 2.09381 A3 2.08362 0.00001 0.00000 -0.00075 -0.00076 2.08286 A4 2.10143 -0.00003 0.00000 -0.00011 -0.00010 2.10133 A5 2.11798 0.00006 0.00000 0.00053 0.00052 2.11850 A6 2.06345 -0.00003 0.00000 -0.00042 -0.00041 2.06304 A7 2.09944 0.00023 0.00000 -0.00051 -0.00044 2.09901 A8 2.06324 0.00006 0.00000 -0.00018 -0.00018 2.06306 A9 2.11202 -0.00031 0.00000 0.00091 0.00085 2.11287 A10 2.11696 -0.00002 0.00000 0.00031 0.00030 2.11725 A11 2.06095 0.00001 0.00000 -0.00074 -0.00073 2.06022 A12 2.10504 0.00001 0.00000 0.00047 0.00047 2.10551 A13 2.09867 -0.00006 0.00000 -0.00065 -0.00063 2.09804 A14 2.08538 0.00002 0.00000 -0.00029 -0.00030 2.08509 A15 2.09902 0.00004 0.00000 0.00093 0.00093 2.09995 A16 2.09040 -0.00009 0.00000 0.00257 0.00265 2.09305 A17 2.15328 0.00005 0.00000 -0.00030 -0.00039 2.15289 A18 1.55746 0.00033 0.00000 -0.01072 -0.01072 1.54674 A19 2.01342 -0.00002 0.00000 0.00037 0.00033 2.01375 A20 2.11805 0.00000 0.00000 0.02038 0.02035 2.13840 A21 1.99167 0.00002 0.00000 -0.00238 -0.00249 1.98918 A22 2.11442 0.00003 0.00000 -0.00134 -0.00132 2.11311 A23 2.07215 -0.00014 0.00000 0.00241 0.00251 2.07466 A24 1.92672 -0.00004 0.00000 -0.01712 -0.01719 1.90953 A25 1.71313 0.00028 0.00000 0.00797 0.00792 1.72105 A26 2.06221 -0.00004 0.00000 -0.00107 -0.00108 2.06113 A27 2.11295 -0.00005 0.00000 -0.00082 -0.00079 2.11216 A28 2.09283 0.00009 0.00000 0.00300 0.00296 2.09579 A29 1.19519 -0.00007 0.00000 -0.01180 -0.01187 1.18332 A30 1.09706 0.00000 0.00000 -0.01252 -0.01252 1.08454 A31 2.10341 -0.00011 0.00000 -0.01806 -0.01850 2.08491 A32 2.04820 0.00053 0.00000 0.04951 0.04904 2.09725 A33 1.13500 -0.00004 0.00000 -0.00773 -0.00776 1.12724 A34 0.86506 -0.00003 0.00000 -0.00678 -0.00675 0.85831 A35 2.50828 -0.00005 0.00000 -0.02512 -0.02569 2.48259 A36 1.67022 0.00044 0.00000 0.05074 0.05053 1.72076 A37 1.94524 -0.00015 0.00000 -0.02501 -0.02521 1.92002 A38 1.87576 0.00007 0.00000 -0.00629 -0.00611 1.86965 A39 2.38670 -0.00012 0.00000 -0.02362 -0.02402 2.36268 A40 1.53262 0.00015 0.00000 0.01016 0.01075 1.54337 A41 2.06640 -0.00029 0.00000 -0.00986 -0.01079 2.05560 D1 3.12125 0.00000 0.00000 0.00225 0.00225 3.12350 D2 -0.04818 -0.00001 0.00000 0.00248 0.00249 -0.04569 D3 -0.01017 0.00001 0.00000 0.00064 0.00063 -0.00953 D4 3.10359 0.00000 0.00000 0.00087 0.00087 3.10446 D5 -0.00575 -0.00001 0.00000 -0.00178 -0.00177 -0.00752 D6 -3.13181 0.00002 0.00000 -0.00166 -0.00167 -3.13348 D7 3.12573 -0.00002 0.00000 -0.00018 -0.00017 3.12557 D8 -0.00033 0.00001 0.00000 -0.00006 -0.00006 -0.00039 D9 0.06085 0.00003 0.00000 0.00040 0.00038 0.06124 D10 3.01579 0.00000 0.00000 0.00748 0.00748 3.02327 D11 -3.10799 0.00002 0.00000 0.00063 0.00062 -3.10737 D12 -0.15306 -0.00001 0.00000 0.00771 0.00772 -0.14534 D13 -3.03363 0.00012 0.00000 0.00292 0.00287 -3.03076 D14 0.13111 0.00009 0.00000 0.00092 0.00088 0.13200 D15 -0.03018 0.00001 0.00000 0.00482 0.00482 -0.02536 D16 3.13457 -0.00002 0.00000 0.00282 0.00283 3.13740 D17 0.05990 -0.00009 0.00000 -0.00533 -0.00533 0.05457 D18 -2.82679 0.00022 0.00000 -0.01811 -0.01814 -2.84493 D19 2.26410 0.00009 0.00000 0.01308 0.01308 2.27718 D20 -2.93964 -0.00001 0.00000 -0.00719 -0.00725 -2.94689 D21 0.45685 0.00031 0.00000 -0.01997 -0.02006 0.43679 D22 -0.73544 0.00018 0.00000 0.01122 0.01116 -0.72428 D23 -0.02188 -0.00002 0.00000 -0.00398 -0.00397 -0.02584 D24 -2.97903 0.00002 0.00000 -0.01056 -0.01058 -2.98961 D25 2.98054 -0.00009 0.00000 -0.00218 -0.00211 2.97843 D26 0.02338 -0.00005 0.00000 -0.00876 -0.00873 0.01465 D27 0.04486 0.00001 0.00000 -0.00200 -0.00201 0.04286 D28 -3.11238 -0.00002 0.00000 -0.00212 -0.00213 -3.11451 D29 -3.12046 0.00004 0.00000 0.00004 0.00002 -3.12044 D30 0.00548 0.00001 0.00000 -0.00009 -0.00010 0.00538 D31 0.85412 -0.00012 0.00000 0.00211 0.00225 0.85637 D32 1.33308 -0.00006 0.00000 0.00427 0.00447 1.33755 D33 -0.94254 0.00006 0.00000 0.03312 0.03293 -0.90961 D34 2.58499 -0.00024 0.00000 -0.02632 -0.02682 2.55817 D35 3.03554 0.00001 0.00000 0.00578 0.00598 3.04153 D36 -2.76868 0.00007 0.00000 0.00795 0.00821 -2.76048 D37 1.23888 0.00019 0.00000 0.03679 0.03666 1.27554 D38 -1.51677 -0.00011 0.00000 -0.02265 -0.02309 -1.53986 D39 2.63517 -0.00019 0.00000 0.00216 0.00220 2.63737 D40 -0.69633 -0.00023 0.00000 0.00892 0.00900 -0.68732 D41 -0.00233 -0.00001 0.00000 0.00575 0.00577 0.00344 D42 2.94936 -0.00005 0.00000 0.01251 0.01257 2.96193 D43 -2.07373 -0.00009 0.00000 0.02011 0.02021 -2.05353 D44 0.87796 -0.00013 0.00000 0.02687 0.02700 0.90496 D45 -3.03572 0.00014 0.00000 -0.00471 -0.00478 -3.04050 D46 2.81105 0.00005 0.00000 0.00045 0.00035 2.81140 D47 -1.01875 0.00003 0.00000 -0.02131 -0.02120 -1.03995 D48 1.27204 -0.00041 0.00000 -0.05842 -0.05814 1.21390 D49 -0.85688 0.00012 0.00000 -0.00495 -0.00501 -0.86189 D50 -1.29329 0.00003 0.00000 0.00020 0.00012 -1.29317 D51 1.16009 0.00001 0.00000 -0.02156 -0.02143 1.13866 D52 -2.83230 -0.00043 0.00000 -0.05867 -0.05837 -2.89067 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.171306 0.001800 NO RMS Displacement 0.026300 0.001200 NO Predicted change in Energy=-4.990061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.849150 -0.700291 0.464110 2 6 0 -1.741765 -1.359718 0.000140 3 6 0 -0.729795 0.800247 -0.667498 4 6 0 -1.898505 1.446814 -0.126410 5 6 0 -2.931281 0.723526 0.396149 6 1 0 -3.673095 -1.260967 0.896503 7 1 0 -1.677172 -2.442006 0.069526 8 1 0 -1.945365 2.531834 -0.163578 9 1 0 -3.815471 1.226474 0.776838 10 6 0 0.360158 1.552983 -1.071683 11 1 0 0.355566 2.630746 -0.934017 12 1 0 1.140851 1.170994 -1.717005 13 6 0 0.530134 -1.318769 -0.959912 14 1 0 1.139667 -0.978270 -1.791724 15 1 0 0.617999 -2.383382 -0.754289 16 6 0 -0.660742 -0.656951 -0.614574 17 16 0 1.996423 -0.140111 0.417263 18 8 0 1.675601 -0.397972 1.834363 19 8 0 3.367012 -0.444142 -0.045076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369822 0.000000 3 C 2.832635 2.476949 0.000000 4 C 2.421260 2.813753 1.441079 0.000000 5 C 1.427803 2.431394 2.446175 1.364858 0.000000 6 H 1.086373 2.131491 3.918893 3.395232 2.176892 7 H 2.136071 1.086432 3.457302 3.900039 3.420536 8 H 3.414301 3.900313 2.174843 1.086667 2.134315 9 H 2.178072 3.404689 3.433537 2.130532 1.086128 10 C 4.211361 3.748429 1.384910 2.450791 3.698121 11 H 4.829158 4.603830 2.144706 2.671097 4.026187 12 H 4.917222 4.202686 2.176748 3.441476 4.609544 13 C 3.718859 2.466759 2.482571 3.773787 4.241611 14 H 4.590938 3.414517 2.814585 4.229041 4.924988 15 H 4.042080 2.680586 3.458262 4.625736 4.855283 16 C 2.440198 1.428415 1.459793 2.489215 2.842996 17 S 4.878071 3.954174 3.081111 4.240800 5.002858 18 O 4.737337 3.995963 3.671644 4.474606 4.954753 19 O 6.242240 5.190370 4.326632 5.595356 6.420796 6 7 8 9 10 6 H 0.000000 7 H 2.462205 0.000000 8 H 4.300484 4.986517 0.000000 9 H 2.494384 4.304690 2.466910 0.000000 10 C 5.297094 4.627420 2.664253 4.578157 0.000000 11 H 5.892906 5.556252 2.428506 4.721923 1.086529 12 H 5.993241 4.917999 3.713456 5.548645 1.082515 13 C 4.595297 2.682089 4.646439 5.327180 2.878949 14 H 5.519887 3.679858 4.948647 6.000983 2.744692 15 H 4.732697 2.439246 5.574866 5.918705 3.957549 16 C 3.423808 2.165075 3.467276 3.928821 2.476892 17 S 5.799089 4.349132 4.797329 5.981218 2.785838 18 O 5.498444 4.305091 5.068227 5.823148 3.739214 19 O 7.149608 5.426638 6.090306 7.419877 3.752813 11 12 13 14 15 11 H 0.000000 12 H 1.833200 0.000000 13 C 3.953456 2.673029 0.000000 14 H 3.791500 2.150562 1.085993 0.000000 15 H 5.024207 3.719379 1.087842 1.822841 0.000000 16 C 3.455991 2.793290 1.405506 2.174948 2.152967 17 S 3.492280 2.646904 2.331491 2.513198 2.881814 18 O 4.310400 3.919162 3.157204 3.711129 3.429503 19 O 4.394765 3.218665 3.106409 2.880476 3.438126 16 17 18 19 16 C 0.000000 17 S 2.896953 0.000000 18 O 3.394534 1.475667 0.000000 19 O 4.073380 1.478075 2.528892 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 -2.802227 -1.056000 0.268960 2 6 0 -1.654614 -1.424354 -0.381971 3 6 0 -0.899127 0.934537 -0.394208 4 6 0 -2.102989 1.261361 0.327327 5 6 0 -3.032460 0.307333 0.625242 6 1 0 -3.544750 -1.806105 0.526271 7 1 0 -1.476680 -2.465605 -0.635881 8 1 0 -2.262166 2.297758 0.612615 9 1 0 -3.945911 0.576064 1.147796 10 6 0 0.089344 1.888287 -0.571012 11 1 0 -0.019421 2.871395 -0.121330 12 1 0 0.875967 1.800312 -1.309472 13 6 0 0.556896 -0.853602 -1.313834 14 1 0 1.091348 -0.219706 -2.015203 15 1 0 0.762123 -1.915284 -1.432644 16 6 0 -0.679136 -0.457561 -0.774554 17 16 0 1.953898 0.026039 0.332515 18 8 0 1.723571 -0.668378 1.614048 19 8 0 3.326802 0.023946 -0.215059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9566353 0.6378341 0.5914991 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.4406880352 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.69D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 -0.017526 0.001084 -0.005099 Ang= -2.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.191081044 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0067 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 0.000113087 -0.000203210 -0.000065891 2 6 -0.000171193 -0.000034819 0.000366481 3 6 0.001186465 0.000477963 0.000089480 4 6 -0.000137227 0.000030471 0.000154544 5 6 0.000166683 0.000123506 -0.000093945 6 1 0.000021840 -0.000016264 -0.000028547 7 1 -0.000023390 0.000035381 0.000007348 8 1 -0.000000840 -0.000031223 0.000010363 9 1 0.000021994 0.000025363 -0.000015382 10 6 -0.000991960 -0.000407013 -0.000420076 11 1 -0.000180796 -0.000014577 -0.000011219 12 1 -0.000052679 0.000003431 0.000466493 13 6 -0.000607372 0.000558995 -0.000439214 14 1 -0.000205844 0.000024094 0.000128932 15 1 -0.000295750 0.000027753 0.000163182 16 6 0.001016982 -0.000530707 -0.000734113 17 16 0.002411957 -0.001325619 0.002228866 18 8 -0.000490282 0.000750059 -0.001534141 19 8 -0.001781676 0.000506416 -0.000273160 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411957 RMS 0.000670905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001670941 RMS 0.000307687 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01592 0.00262 0.00618 0.01105 0.01311 Eigenvalues --- 0.01350 0.01659 0.01766 0.01965 0.02076 Eigenvalues --- 0.02110 0.02200 0.02252 0.02643 0.02706 Eigenvalues --- 0.02727 0.02969 0.03826 0.04034 0.04865 Eigenvalues --- 0.05346 0.08754 0.09842 0.11007 0.11329 Eigenvalues --- 0.11666 0.12427 0.12623 0.15179 0.15818 Eigenvalues --- 0.18566 0.18592 0.19389 0.23838 0.29428 Eigenvalues --- 0.30687 0.32242 0.32536 0.35174 0.35458 Eigenvalues --- 0.35480 0.35635 0.36280 0.36978 0.37009 Eigenvalues --- 0.45967 0.47938 0.54223 0.54614 0.76711 Eigenvalues --- 0.78733 Eigenvectors required to have negative eigenvalues: R19 R14 D40 D21 D18 1 0.54267 0.49259 0.31325 -0.30886 -0.27125 D39 R20 R15 A29 R18 1 0.26091 0.13147 0.09900 -0.09567 -0.07997 RFO step: Lambda0=2.578501013D-05 Lambda=-4.89678222D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00760843 RMS(Int)= 0.00004827 Iteration 2 RMS(Cart)= 0.00004782 RMS(Int)= 0.00001684 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58859 -0.00022 0.00000 0.00064 0.00064 2.58923 R2 2.69816 0.00011 0.00000 -0.00125 -0.00125 2.69691 R3 2.05295 -0.00002 0.00000 -0.00006 -0.00006 2.05288 R4 2.05306 -0.00004 0.00000 -0.00005 -0.00005 2.05301 R5 2.69931 0.00018 0.00000 -0.00148 -0.00148 2.69783 R6 2.72325 0.00003 0.00000 -0.00141 -0.00141 2.72184 R7 2.61710 -0.00113 0.00000 0.00066 0.00066 2.61776 R8 2.75861 0.00007 0.00000 -0.00231 -0.00231 2.75629 R9 2.57921 -0.00017 0.00000 0.00063 0.00063 2.57984 R10 2.05350 -0.00003 0.00000 -0.00007 -0.00007 2.05343 R11 2.05248 -0.00001 0.00000 0.00000 0.00000 2.05248 R12 2.05324 -0.00002 0.00000 -0.00001 -0.00001 2.05324 R13 2.04566 -0.00023 0.00000 -0.00093 -0.00092 2.04474 R14 5.26447 0.00007 0.00000 -0.01492 -0.01492 5.24956 R15 5.00192 0.00000 0.00000 0.00287 0.00286 5.00479 R16 2.05223 -0.00027 0.00000 0.00009 0.00013 2.05236 R17 2.05572 -0.00002 0.00000 0.00016 0.00016 2.05588 R18 2.65602 -0.00123 0.00000 0.00145 0.00145 2.65747 R19 4.40588 0.00004 0.00000 -0.03063 -0.03062 4.37525 R20 4.74926 0.00017 0.00000 -0.00031 -0.00032 4.74894 R21 2.78861 -0.00150 0.00000 -0.00239 -0.00239 2.78621 R22 2.79316 -0.00167 0.00000 -0.00256 -0.00256 2.79059 A1 2.10648 0.00000 0.00000 -0.00042 -0.00042 2.10606 A2 2.09381 -0.00003 0.00000 -0.00020 -0.00020 2.09362 A3 2.08286 0.00003 0.00000 0.00061 0.00061 2.08347 A4 2.10133 -0.00002 0.00000 -0.00028 -0.00028 2.10105 A5 2.11850 -0.00001 0.00000 -0.00049 -0.00049 2.11801 A6 2.06304 0.00003 0.00000 0.00074 0.00074 2.06378 A7 2.09901 -0.00010 0.00000 0.00114 0.00115 2.10016 A8 2.06306 -0.00002 0.00000 0.00029 0.00029 2.06335 A9 2.11287 0.00013 0.00000 -0.00136 -0.00138 2.11149 A10 2.11725 -0.00002 0.00000 -0.00050 -0.00050 2.11675 A11 2.06022 0.00001 0.00000 0.00073 0.00073 2.06095 A12 2.10551 0.00000 0.00000 -0.00022 -0.00022 2.10529 A13 2.09804 0.00007 0.00000 0.00016 0.00016 2.09820 A14 2.08509 0.00000 0.00000 0.00042 0.00042 2.08551 A15 2.09995 -0.00007 0.00000 -0.00060 -0.00060 2.09935 A16 2.09305 0.00005 0.00000 -0.00164 -0.00164 2.09142 A17 2.15289 0.00001 0.00000 -0.00061 -0.00062 2.15226 A18 1.54674 -0.00021 0.00000 -0.00227 -0.00226 1.54447 A19 2.01375 -0.00002 0.00000 0.00047 0.00045 2.01419 A20 2.13840 0.00008 0.00000 0.00208 0.00208 2.14047 A21 1.98918 0.00016 0.00000 0.00016 0.00010 1.98928 A22 2.11311 -0.00006 0.00000 -0.00353 -0.00359 2.10951 A23 2.07466 -0.00010 0.00000 -0.00405 -0.00406 2.07060 A24 1.90953 0.00004 0.00000 -0.00140 -0.00141 1.90812 A25 1.72105 -0.00014 0.00000 0.00282 0.00283 1.72388 A26 2.06113 -0.00002 0.00000 0.00072 0.00072 2.06185 A27 2.11216 -0.00013 0.00000 0.00143 0.00142 2.11358 A28 2.09579 0.00014 0.00000 -0.00340 -0.00342 2.09237 A29 1.18332 -0.00014 0.00000 0.00290 0.00289 1.18622 A30 1.08454 -0.00014 0.00000 0.00103 0.00104 1.08558 A31 2.08491 -0.00046 0.00000 -0.01612 -0.01611 2.06880 A32 2.09725 -0.00028 0.00000 0.00744 0.00743 2.10468 A33 1.12724 -0.00010 0.00000 0.00082 0.00080 1.12804 A34 0.85831 -0.00006 0.00000 -0.00083 -0.00081 0.85749 A35 2.48259 -0.00051 0.00000 -0.01547 -0.01547 2.46712 A36 1.72076 -0.00027 0.00000 0.00705 0.00705 1.72781 A37 1.92002 -0.00008 0.00000 -0.00507 -0.00503 1.91500 A38 1.86965 -0.00022 0.00000 -0.00043 -0.00047 1.86918 A39 2.36268 -0.00012 0.00000 -0.00342 -0.00352 2.35916 A40 1.54337 -0.00021 0.00000 0.00276 0.00278 1.54615 A41 2.05560 0.00078 0.00000 0.00857 0.00856 2.06417 D1 3.12350 0.00002 0.00000 -0.00208 -0.00209 3.12141 D2 -0.04569 -0.00002 0.00000 -0.00299 -0.00299 -0.04868 D3 -0.00953 0.00001 0.00000 -0.00069 -0.00070 -0.01023 D4 3.10446 -0.00003 0.00000 -0.00160 -0.00160 3.10286 D5 -0.00752 -0.00001 0.00000 -0.00028 -0.00028 -0.00780 D6 -3.13348 -0.00001 0.00000 0.00101 0.00101 -3.13246 D7 3.12557 0.00000 0.00000 -0.00166 -0.00166 3.12390 D8 -0.00039 0.00000 0.00000 -0.00037 -0.00037 -0.00076 D9 0.06124 0.00005 0.00000 0.00470 0.00470 0.06594 D10 3.02327 0.00004 0.00000 -0.00356 -0.00358 3.01969 D11 -3.10737 0.00002 0.00000 0.00380 0.00380 -3.10357 D12 -0.14534 0.00001 0.00000 -0.00447 -0.00448 -0.14982 D13 -3.03076 -0.00006 0.00000 -0.00034 -0.00035 -3.03110 D14 0.13200 -0.00006 0.00000 -0.00070 -0.00071 0.13129 D15 -0.02536 0.00004 0.00000 0.00008 0.00008 -0.02528 D16 3.13740 0.00004 0.00000 -0.00028 -0.00028 3.13711 D17 0.05457 -0.00005 0.00000 -0.00013 -0.00013 0.05444 D18 -2.84493 -0.00026 0.00000 0.00881 0.00881 -2.83612 D19 2.27718 -0.00007 0.00000 0.00015 0.00015 2.27733 D20 -2.94689 -0.00015 0.00000 -0.00070 -0.00071 -2.94759 D21 0.43679 -0.00036 0.00000 0.00824 0.00824 0.44503 D22 -0.72428 -0.00017 0.00000 -0.00042 -0.00043 -0.72470 D23 -0.02584 -0.00006 0.00000 -0.00320 -0.00320 -0.02904 D24 -2.98961 -0.00003 0.00000 0.00447 0.00446 -2.98515 D25 2.97843 0.00003 0.00000 -0.00257 -0.00256 2.97586 D26 0.01465 0.00006 0.00000 0.00510 0.00510 0.01975 D27 0.04286 0.00000 0.00000 0.00170 0.00170 0.04455 D28 -3.11451 0.00000 0.00000 0.00041 0.00041 -3.11410 D29 -3.12044 -0.00001 0.00000 0.00208 0.00208 -3.11836 D30 0.00538 0.00000 0.00000 0.00079 0.00079 0.00617 D31 0.85637 0.00004 0.00000 0.00267 0.00269 0.85906 D32 1.33755 -0.00001 0.00000 0.00228 0.00225 1.33980 D33 -0.90961 0.00006 0.00000 0.00235 0.00232 -0.90729 D34 2.55817 -0.00020 0.00000 0.00120 0.00121 2.55937 D35 3.04153 -0.00002 0.00000 -0.00025 -0.00023 3.04130 D36 -2.76048 -0.00007 0.00000 -0.00064 -0.00067 -2.76114 D37 1.27554 0.00001 0.00000 -0.00057 -0.00060 1.27495 D38 -1.53986 -0.00026 0.00000 -0.00172 -0.00171 -1.54158 D39 2.63737 0.00011 0.00000 -0.01169 -0.01168 2.62569 D40 -0.68732 0.00008 0.00000 -0.01968 -0.01966 -0.70699 D41 0.00344 0.00007 0.00000 0.00476 0.00475 0.00820 D42 2.96193 0.00004 0.00000 -0.00323 -0.00323 2.95870 D43 -2.05353 0.00016 0.00000 0.00637 0.00638 -2.04715 D44 0.90496 0.00014 0.00000 -0.00162 -0.00161 0.90336 D45 -3.04050 0.00017 0.00000 0.00173 0.00173 -3.03877 D46 2.81140 0.00019 0.00000 0.00160 0.00162 2.81302 D47 -1.03995 -0.00035 0.00000 -0.01397 -0.01396 -1.05391 D48 1.21390 0.00043 0.00000 -0.00692 -0.00691 1.20699 D49 -0.86189 -0.00001 0.00000 -0.00199 -0.00201 -0.86390 D50 -1.29317 0.00002 0.00000 -0.00212 -0.00212 -1.29529 D51 1.13866 -0.00053 0.00000 -0.01769 -0.01770 1.12096 D52 -2.89067 0.00025 0.00000 -0.01064 -0.01065 -2.90132 Item Value Threshold Converged? Maximum Force 0.001671 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.056505 0.001800 NO RMS Displacement 0.007602 0.001200 NO Predicted change in Energy=-1.161886D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845400 -0.701111 0.465270 2 6 0 -1.737077 -1.359581 0.001185 3 6 0 -0.727849 0.800205 -0.666766 4 6 0 -1.895443 1.446266 -0.124653 5 6 0 -2.928218 0.722012 0.397446 6 1 0 -3.668223 -1.262708 0.898518 7 1 0 -1.670957 -2.441646 0.072184 8 1 0 -1.942414 2.531309 -0.159797 9 1 0 -3.812148 1.224941 0.778762 10 6 0 0.363128 1.551858 -1.071401 11 1 0 0.358418 2.629467 -0.932569 12 1 0 1.138118 1.171220 -1.723543 13 6 0 0.535869 -1.313276 -0.958657 14 1 0 1.135688 -0.976753 -1.799189 15 1 0 0.623440 -2.377612 -0.751039 16 6 0 -0.659117 -0.655858 -0.615994 17 16 0 1.988460 -0.142964 0.412800 18 8 0 1.645700 -0.388829 1.825571 19 8 0 3.359095 -0.455902 -0.039002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370159 0.000000 3 C 2.831869 2.475758 0.000000 4 C 2.421086 2.813128 1.440333 0.000000 5 C 1.427144 2.430816 2.445463 1.365194 0.000000 6 H 1.086339 2.131647 3.918103 3.395315 2.176648 7 H 2.136187 1.086406 3.456168 3.899358 3.419830 8 H 3.413889 3.899629 2.174606 1.086628 2.134452 9 H 2.177741 3.404453 3.432616 2.130469 1.086127 10 C 4.210924 3.746702 1.385258 2.451250 3.698529 11 H 4.828163 4.601684 2.144021 2.670690 4.026078 12 H 4.915786 4.200760 2.176296 3.440145 4.608197 13 C 3.719583 2.467737 2.479715 3.771195 4.240438 14 H 4.588335 3.411845 2.812957 4.226446 4.922026 15 H 4.040163 2.678483 3.454215 4.621599 4.851903 16 C 2.439470 1.427633 1.458568 2.487738 2.841550 17 S 4.866260 3.940711 3.071378 4.230746 4.992208 18 O 4.702969 3.964078 3.641329 4.439667 4.918763 19 O 6.229782 5.175831 4.321458 5.588896 6.411574 6 7 8 9 10 6 H 0.000000 7 H 2.462072 0.000000 8 H 4.300351 4.985759 0.000000 9 H 2.494686 4.304395 2.466454 0.000000 10 C 5.296618 4.625296 2.665684 4.578526 0.000000 11 H 5.892007 5.553745 2.429124 4.721755 1.086525 12 H 5.991672 4.916131 3.712793 5.547031 1.082029 13 C 4.596308 2.684386 4.643372 5.326014 2.872551 14 H 5.516970 3.677663 4.946597 5.997864 2.742335 15 H 4.731007 2.438453 5.570519 5.915498 3.951093 16 C 3.422972 2.164821 3.465978 3.927385 2.475154 17 S 5.786865 4.334891 4.788672 5.970941 2.777945 18 O 5.464510 4.276521 5.034229 5.786896 3.715334 19 O 7.135341 5.408971 6.086380 7.410850 3.751369 11 12 13 14 15 11 H 0.000000 12 H 1.833046 0.000000 13 C 3.946821 2.668422 0.000000 14 H 3.789459 2.149306 1.086060 0.000000 15 H 5.017373 3.715490 1.087927 1.823026 0.000000 16 C 3.453832 2.791940 1.406275 2.173534 2.151192 17 S 3.486176 2.648419 2.315285 2.513030 2.865563 18 O 4.286554 3.909937 3.136599 3.707378 3.411626 19 O 4.395683 3.227684 3.090544 2.883242 3.418154 16 17 18 19 16 C 0.000000 17 S 2.886371 0.000000 18 O 3.368193 1.474400 0.000000 19 O 4.064349 1.476718 2.533152 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 -2.795675 -1.057154 0.265091 2 6 0 -1.645564 -1.424518 -0.382694 3 6 0 -0.893907 0.934341 -0.395748 4 6 0 -2.098376 1.260606 0.323534 5 6 0 -3.027987 0.305626 0.619492 6 1 0 -3.537179 -1.808375 0.521941 7 1 0 -1.464985 -2.466010 -0.633621 8 1 0 -2.258735 2.296615 0.609421 9 1 0 -3.942477 0.574237 1.140286 10 6 0 0.095617 1.887618 -0.571942 11 1 0 -0.014705 2.870598 -0.122368 12 1 0 0.877884 1.801964 -1.314578 13 6 0 0.568298 -0.848431 -1.308254 14 1 0 1.094446 -0.217255 -2.018403 15 1 0 0.774070 -1.910475 -1.423600 16 6 0 -0.672900 -0.456338 -0.775995 17 16 0 1.948105 0.025649 0.332679 18 8 0 1.691950 -0.657450 1.613934 19 8 0 3.323671 0.012179 -0.204290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9624662 0.6415885 0.5947691 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.5893101272 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.69D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000592 0.001419 0.000163 Ang= 0.18 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.191091366 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0067 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 0.000010895 -0.000060339 0.000039716 2 6 -0.000036296 -0.000066890 0.000005781 3 6 0.000470533 0.000133848 0.000010082 4 6 -0.000070022 0.000078027 0.000152395 5 6 0.000012372 0.000110775 -0.000002674 6 1 -0.000010870 0.000009560 -0.000000354 7 1 -0.000007078 0.000004151 -0.000034302 8 1 -0.000006156 0.000000328 -0.000024220 9 1 -0.000008200 -0.000008638 -0.000008589 10 6 -0.000650672 -0.000078225 -0.000230350 11 1 0.000022656 -0.000005758 0.000082529 12 1 0.000205858 -0.000071499 0.000252671 13 6 -0.000015883 0.000062244 -0.000262783 14 1 0.000037372 -0.000060910 0.000164135 15 1 -0.000039768 -0.000028467 0.000042261 16 6 0.000335623 -0.000042770 -0.000007451 17 16 -0.000215406 -0.000074756 -0.000273850 18 8 0.000160790 0.000121778 -0.000103214 19 8 -0.000195749 -0.000022458 0.000198216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650672 RMS 0.000155661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429943 RMS 0.000079831 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01349 0.00132 0.00616 0.01098 0.01323 Eigenvalues --- 0.01348 0.01672 0.01762 0.01977 0.02071 Eigenvalues --- 0.02105 0.02190 0.02208 0.02649 0.02706 Eigenvalues --- 0.02727 0.03009 0.03786 0.04026 0.04863 Eigenvalues --- 0.05336 0.08786 0.09836 0.11053 0.11368 Eigenvalues --- 0.11666 0.12427 0.12622 0.15175 0.15836 Eigenvalues --- 0.18565 0.18593 0.19390 0.23835 0.29430 Eigenvalues --- 0.30694 0.32248 0.32540 0.35174 0.35459 Eigenvalues --- 0.35480 0.35635 0.36280 0.36978 0.37009 Eigenvalues --- 0.45981 0.47867 0.54223 0.54612 0.76448 Eigenvalues --- 0.78731 Eigenvectors required to have negative eigenvalues: R19 R14 D40 D21 D39 1 0.53107 0.51793 0.30255 -0.28381 0.25279 D18 R20 R15 A29 D44 1 -0.24637 0.15049 0.14365 -0.10309 0.08554 RFO step: Lambda0=9.745118709D-07 Lambda=-1.30391030D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00873065 RMS(Int)= 0.00005502 Iteration 2 RMS(Cart)= 0.00005436 RMS(Int)= 0.00001108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58923 0.00005 0.00000 0.00055 0.00055 2.58978 R2 2.69691 0.00009 0.00000 0.00015 0.00015 2.69706 R3 2.05288 0.00000 0.00000 0.00001 0.00001 2.05290 R4 2.05301 -0.00001 0.00000 -0.00005 -0.00005 2.05296 R5 2.69783 0.00007 0.00000 -0.00062 -0.00062 2.69722 R6 2.72184 0.00012 0.00000 0.00082 0.00082 2.72266 R7 2.61776 -0.00043 0.00000 -0.00146 -0.00145 2.61631 R8 2.75629 0.00008 0.00000 -0.00013 -0.00012 2.75617 R9 2.57984 -0.00004 0.00000 -0.00016 -0.00015 2.57969 R10 2.05343 0.00000 0.00000 -0.00002 -0.00002 2.05341 R11 2.05248 0.00000 0.00000 -0.00002 -0.00002 2.05246 R12 2.05324 0.00000 0.00000 -0.00005 -0.00005 2.05319 R13 2.04474 0.00008 0.00000 -0.00019 -0.00019 2.04455 R14 5.24956 -0.00005 0.00000 0.01196 0.01194 5.26149 R15 5.00479 -0.00010 0.00000 0.00377 0.00378 5.00857 R16 2.05236 -0.00013 0.00000 0.00003 0.00004 2.05240 R17 2.05588 0.00003 0.00000 0.00039 0.00039 2.05627 R18 2.65747 -0.00017 0.00000 0.00183 0.00183 2.65930 R19 4.37525 -0.00010 0.00000 -0.03064 -0.03063 4.34462 R20 4.74894 -0.00002 0.00000 -0.00986 -0.00988 4.73906 R21 2.78621 -0.00016 0.00000 -0.00025 -0.00025 2.78597 R22 2.79059 -0.00024 0.00000 -0.00037 -0.00037 2.79022 A1 2.10606 0.00003 0.00000 0.00031 0.00032 2.10638 A2 2.09362 0.00000 0.00000 -0.00004 -0.00004 2.09358 A3 2.08347 -0.00003 0.00000 -0.00028 -0.00028 2.08319 A4 2.10105 0.00001 0.00000 -0.00009 -0.00009 2.10097 A5 2.11801 0.00001 0.00000 -0.00003 -0.00003 2.11799 A6 2.06378 -0.00001 0.00000 0.00012 0.00012 2.06390 A7 2.10016 -0.00009 0.00000 -0.00072 -0.00072 2.09944 A8 2.06335 0.00004 0.00000 0.00042 0.00042 2.06377 A9 2.11149 0.00005 0.00000 0.00040 0.00040 2.11189 A10 2.11675 -0.00001 0.00000 -0.00033 -0.00032 2.11643 A11 2.06095 0.00000 0.00000 -0.00005 -0.00006 2.06090 A12 2.10529 0.00001 0.00000 0.00037 0.00037 2.10566 A13 2.09820 -0.00001 0.00000 -0.00019 -0.00019 2.09801 A14 2.08551 -0.00001 0.00000 -0.00007 -0.00007 2.08544 A15 2.09935 0.00001 0.00000 0.00027 0.00027 2.09962 A16 2.09142 0.00004 0.00000 0.00089 0.00088 2.09229 A17 2.15226 0.00005 0.00000 0.00160 0.00157 2.15383 A18 1.54447 -0.00013 0.00000 -0.00697 -0.00696 1.53752 A19 2.01419 -0.00004 0.00000 0.00005 0.00003 2.01422 A20 2.14047 -0.00002 0.00000 0.00169 0.00168 2.14216 A21 1.98928 -0.00005 0.00000 -0.00213 -0.00215 1.98713 A22 2.10951 0.00007 0.00000 0.00047 0.00046 2.10997 A23 2.07060 0.00002 0.00000 -0.00218 -0.00217 2.06843 A24 1.90812 0.00006 0.00000 -0.00412 -0.00413 1.90400 A25 1.72388 -0.00020 0.00000 0.00285 0.00285 1.72673 A26 2.06185 -0.00005 0.00000 -0.00014 -0.00014 2.06171 A27 2.11358 -0.00005 0.00000 0.00034 0.00033 2.11391 A28 2.09237 0.00011 0.00000 -0.00091 -0.00091 2.09146 A29 1.18622 0.00005 0.00000 0.00118 0.00116 1.18738 A30 1.08558 0.00010 0.00000 0.00112 0.00113 1.08671 A31 2.06880 -0.00003 0.00000 -0.01128 -0.01129 2.05751 A32 2.10468 0.00010 0.00000 0.01582 0.01581 2.12049 A33 1.12804 0.00006 0.00000 0.00198 0.00197 1.13001 A34 0.85749 0.00011 0.00000 0.00182 0.00183 0.85932 A35 2.46712 -0.00001 0.00000 -0.01211 -0.01211 2.45501 A36 1.72781 0.00008 0.00000 0.01505 0.01507 1.74289 A37 1.91500 0.00011 0.00000 -0.00460 -0.00459 1.91041 A38 1.86918 -0.00002 0.00000 -0.00419 -0.00421 1.86498 A39 2.35916 0.00008 0.00000 -0.00287 -0.00291 2.35625 A40 1.54615 0.00000 0.00000 0.00045 0.00050 1.54665 A41 2.06417 -0.00010 0.00000 -0.00124 -0.00128 2.06289 D1 3.12141 0.00002 0.00000 0.00016 0.00016 3.12157 D2 -0.04868 0.00002 0.00000 0.00042 0.00042 -0.04826 D3 -0.01023 0.00000 0.00000 -0.00021 -0.00021 -0.01045 D4 3.10286 0.00000 0.00000 0.00005 0.00005 3.10291 D5 -0.00780 0.00000 0.00000 0.00032 0.00032 -0.00748 D6 -3.13246 -0.00002 0.00000 -0.00009 -0.00009 -3.13256 D7 3.12390 0.00002 0.00000 0.00069 0.00069 3.12459 D8 -0.00076 0.00000 0.00000 0.00028 0.00028 -0.00048 D9 0.06594 -0.00003 0.00000 -0.00118 -0.00118 0.06476 D10 3.01969 0.00000 0.00000 -0.00557 -0.00557 3.01412 D11 -3.10357 -0.00003 0.00000 -0.00092 -0.00092 -3.10449 D12 -0.14982 0.00000 0.00000 -0.00531 -0.00531 -0.15513 D13 -3.03110 -0.00002 0.00000 -0.00136 -0.00136 -3.03246 D14 0.13129 -0.00001 0.00000 -0.00066 -0.00066 0.13063 D15 -0.02528 0.00000 0.00000 -0.00047 -0.00048 -0.02575 D16 3.13711 0.00002 0.00000 0.00023 0.00023 3.13734 D17 0.05444 0.00006 0.00000 0.00347 0.00347 0.05792 D18 -2.83612 -0.00019 0.00000 -0.00892 -0.00893 -2.84505 D19 2.27733 -0.00004 0.00000 0.00101 0.00102 2.27835 D20 -2.94759 0.00004 0.00000 0.00257 0.00257 -2.94503 D21 0.44503 -0.00021 0.00000 -0.00983 -0.00984 0.43519 D22 -0.72470 -0.00006 0.00000 0.00010 0.00011 -0.72459 D23 -0.02904 0.00002 0.00000 0.00117 0.00117 -0.02787 D24 -2.98515 0.00001 0.00000 0.00537 0.00536 -2.97979 D25 2.97586 0.00003 0.00000 0.00197 0.00197 2.97784 D26 0.01975 0.00002 0.00000 0.00617 0.00617 0.02592 D27 0.04455 -0.00001 0.00000 -0.00029 -0.00029 0.04426 D28 -3.11410 0.00001 0.00000 0.00012 0.00012 -3.11398 D29 -3.11836 -0.00003 0.00000 -0.00102 -0.00102 -3.11938 D30 0.00617 -0.00001 0.00000 -0.00061 -0.00061 0.00556 D31 0.85906 0.00008 0.00000 0.00343 0.00345 0.86251 D32 1.33980 0.00005 0.00000 0.00452 0.00453 1.34434 D33 -0.90729 -0.00008 0.00000 0.00485 0.00485 -0.90244 D34 2.55937 0.00005 0.00000 -0.00623 -0.00625 2.55312 D35 3.04130 0.00003 0.00000 -0.00007 -0.00005 3.04124 D36 -2.76114 -0.00001 0.00000 0.00102 0.00103 -2.76012 D37 1.27495 -0.00013 0.00000 0.00135 0.00134 1.27629 D38 -1.54158 0.00000 0.00000 -0.00973 -0.00976 -1.55133 D39 2.62569 0.00006 0.00000 -0.00600 -0.00600 2.61969 D40 -0.70699 0.00008 0.00000 -0.01038 -0.01038 -0.71737 D41 0.00820 -0.00003 0.00000 0.00281 0.00281 0.01101 D42 2.95870 -0.00001 0.00000 -0.00157 -0.00156 2.95714 D43 -2.04715 0.00003 0.00000 0.00689 0.00690 -2.04025 D44 0.90336 0.00004 0.00000 0.00251 0.00252 0.90588 D45 -3.03877 0.00009 0.00000 0.00122 0.00122 -3.03755 D46 2.81302 0.00008 0.00000 0.00233 0.00233 2.81535 D47 -1.05391 0.00004 0.00000 -0.00963 -0.00963 -1.06354 D48 1.20699 -0.00004 0.00000 -0.01741 -0.01738 1.18961 D49 -0.86390 0.00003 0.00000 -0.00152 -0.00152 -0.86542 D50 -1.29529 0.00002 0.00000 -0.00040 -0.00041 -1.29570 D51 1.12096 -0.00002 0.00000 -0.01236 -0.01237 1.10859 D52 -2.90132 -0.00009 0.00000 -0.02015 -0.02012 -2.92144 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.054131 0.001800 NO RMS Displacement 0.008730 0.001200 NO Predicted change in Energy=-6.057204D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.839961 -0.701627 0.468385 2 6 0 -1.731483 -1.358456 0.001486 3 6 0 -0.728246 0.802723 -0.669357 4 6 0 -1.895752 1.447386 -0.124241 5 6 0 -2.925712 0.721414 0.400807 6 1 0 -3.660899 -1.264599 0.903438 7 1 0 -1.663546 -2.440393 0.072337 8 1 0 -1.944763 2.532299 -0.160361 9 1 0 -3.809706 1.222542 0.784312 10 6 0 0.358748 1.556434 -1.078235 11 1 0 0.353765 2.633858 -0.938187 12 1 0 1.137560 1.176114 -1.725832 13 6 0 0.542437 -1.307193 -0.957821 14 1 0 1.138639 -0.975146 -1.802725 15 1 0 0.631278 -2.371119 -0.747591 16 6 0 -0.656278 -0.653093 -0.617868 17 16 0 1.981989 -0.147766 0.409350 18 8 0 1.621327 -0.387792 1.818528 19 8 0 3.351674 -0.484546 -0.027297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370453 0.000000 3 C 2.831407 2.475320 0.000000 4 C 2.420950 2.813457 1.440768 0.000000 5 C 1.427223 2.431357 2.445551 1.365112 0.000000 6 H 1.086346 2.131894 3.917647 3.395104 2.176554 7 H 2.136378 1.086381 3.455821 3.899665 3.420231 8 H 3.413939 3.899956 2.174954 1.086620 2.134590 9 H 2.177761 3.404905 3.432899 2.130550 1.086117 10 C 4.209824 3.745857 1.384492 2.450463 3.697635 11 H 4.827400 4.601067 2.143845 2.670309 4.025583 12 H 4.915402 4.199891 2.176418 3.440881 4.608636 13 C 3.720402 2.468524 2.479837 3.771913 4.241365 14 H 4.589337 3.411702 2.816133 4.230071 4.924716 15 H 4.039221 2.677545 3.453651 4.621194 4.851264 16 C 2.439421 1.427306 1.458504 2.488369 2.842060 17 S 4.854014 3.927085 3.067966 4.226832 4.984082 18 O 4.671667 3.935120 3.623174 4.417248 4.890382 19 O 6.215237 5.157813 4.326090 5.592606 6.406496 6 7 8 9 10 6 H 0.000000 7 H 2.462242 0.000000 8 H 4.300375 4.986070 0.000000 9 H 2.494435 4.304649 2.466958 0.000000 10 C 5.295547 4.624728 2.664765 4.577835 0.000000 11 H 5.891271 5.553262 2.428695 4.721579 1.086500 12 H 5.991273 4.915153 3.713577 5.547830 1.081930 13 C 4.597188 2.685466 4.643685 5.326888 2.872037 14 H 5.517488 3.676282 4.950445 6.000726 2.746272 15 H 4.730018 2.437889 5.569950 5.914683 3.950857 16 C 3.422873 2.164581 3.466444 3.927878 2.474717 17 S 5.773528 4.319681 4.788183 5.963394 2.784262 18 O 5.432135 4.248853 5.015968 5.758377 3.710168 19 O 7.116947 5.384023 6.096828 7.406634 3.771959 11 12 13 14 15 11 H 0.000000 12 H 1.832959 0.000000 13 C 3.945614 2.666613 0.000000 14 H 3.793200 2.152634 1.086082 0.000000 15 H 5.016287 3.714315 1.088131 1.821940 0.000000 16 C 3.453526 2.791315 1.407242 2.174702 2.150870 17 S 3.493480 2.650419 2.299074 2.507803 2.847145 18 O 4.282121 3.904141 3.117277 3.700196 3.390981 19 O 4.420591 3.247324 3.071553 2.879298 3.387999 16 17 18 19 16 C 0.000000 17 S 2.875932 0.000000 18 O 3.345728 1.474269 0.000000 19 O 4.054733 1.476523 2.531903 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 -2.784088 -1.067961 0.257917 2 6 0 -1.631278 -1.425453 -0.391213 3 6 0 -0.895086 0.937854 -0.394190 4 6 0 -2.102024 1.253913 0.326380 5 6 0 -3.025415 0.291781 0.618237 6 1 0 -3.521096 -1.824865 0.511022 7 1 0 -1.444280 -2.464700 -0.646597 8 1 0 -2.269124 2.287900 0.615671 9 1 0 -3.941862 0.552066 1.139798 10 6 0 0.086716 1.898541 -0.567287 11 1 0 -0.028645 2.878456 -0.112380 12 1 0 0.874870 1.818740 -1.304185 13 6 0 0.582763 -0.831824 -1.307313 14 1 0 1.104679 -0.198731 -2.018911 15 1 0 0.794280 -1.892754 -1.424434 16 6 0 -0.664575 -0.449806 -0.779543 17 16 0 1.943608 0.029607 0.333352 18 8 0 1.668799 -0.655786 1.609356 19 8 0 3.322623 -0.003224 -0.193298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9635764 0.6445091 0.5969463 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 681.2938589786 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002312 0.001215 -0.001075 Ang= -0.32 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.191093576 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0067 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 -0.000021622 0.000099069 -0.000009532 2 6 0.000089307 0.000049118 -0.000089487 3 6 -0.000155647 -0.000052505 0.000096449 4 6 0.000082513 -0.000080433 -0.000078660 5 6 -0.000025651 -0.000100340 0.000020429 6 1 0.000005830 -0.000002642 0.000004581 7 1 0.000002397 -0.000000053 0.000006387 8 1 -0.000000851 -0.000001384 -0.000000963 9 1 0.000002464 -0.000001923 0.000008193 10 6 0.000218001 0.000039647 0.000026325 11 1 -0.000064701 0.000005691 0.000012644 12 1 0.000005407 -0.000076061 -0.000002960 13 6 0.000037072 -0.000151967 -0.000119566 14 1 -0.000060980 0.000054471 0.000037724 15 1 -0.000038958 0.000011768 0.000003849 16 6 -0.000031423 0.000135729 0.000086904 17 16 -0.000199974 -0.000014263 -0.000133190 18 8 -0.000068963 0.000058659 0.000259325 19 8 0.000225779 0.000027418 -0.000128454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259325 RMS 0.000087154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255311 RMS 0.000047287 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01251 0.00273 0.00617 0.01097 0.01299 Eigenvalues --- 0.01347 0.01667 0.01762 0.01981 0.02063 Eigenvalues --- 0.02102 0.02156 0.02208 0.02644 0.02708 Eigenvalues --- 0.02726 0.02956 0.03759 0.04029 0.04857 Eigenvalues --- 0.05329 0.08748 0.09818 0.11056 0.11362 Eigenvalues --- 0.11666 0.12427 0.12621 0.15167 0.15815 Eigenvalues --- 0.18564 0.18593 0.19391 0.23829 0.29406 Eigenvalues --- 0.30684 0.32234 0.32535 0.35173 0.35459 Eigenvalues --- 0.35480 0.35635 0.36280 0.36978 0.37008 Eigenvalues --- 0.45977 0.47801 0.54223 0.54608 0.76314 Eigenvalues --- 0.78730 Eigenvectors required to have negative eigenvalues: R19 R14 D40 D21 D39 1 0.53132 0.52182 0.30350 -0.27414 0.25256 D18 R20 R15 A29 D44 1 -0.23928 0.15196 0.15071 -0.10578 0.08877 RFO step: Lambda0=5.036530576D-08 Lambda=-6.43775213D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00541296 RMS(Int)= 0.00001706 Iteration 2 RMS(Cart)= 0.00001665 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58978 0.00000 0.00000 -0.00027 -0.00027 2.58951 R2 2.69706 -0.00011 0.00000 -0.00022 -0.00022 2.69685 R3 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R4 2.05296 0.00000 0.00000 0.00002 0.00002 2.05298 R5 2.69722 -0.00011 0.00000 0.00032 0.00032 2.69753 R6 2.72266 -0.00010 0.00000 -0.00061 -0.00061 2.72204 R7 2.61631 0.00009 0.00000 0.00062 0.00062 2.61693 R8 2.75617 -0.00009 0.00000 -0.00017 -0.00016 2.75601 R9 2.57969 0.00002 0.00000 0.00014 0.00014 2.57983 R10 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 R11 2.05246 0.00000 0.00000 0.00001 0.00001 2.05247 R12 2.05319 0.00001 0.00000 0.00003 0.00003 2.05322 R13 2.04455 0.00003 0.00000 0.00012 0.00012 2.04468 R14 5.26149 -0.00007 0.00000 -0.01353 -0.01354 5.24796 R15 5.00857 -0.00004 0.00000 -0.00633 -0.00632 5.00224 R16 2.05240 -0.00006 0.00000 -0.00032 -0.00031 2.05209 R17 2.05627 -0.00001 0.00000 -0.00017 -0.00017 2.05610 R18 2.65930 0.00001 0.00000 -0.00124 -0.00124 2.65806 R19 4.34462 0.00005 0.00000 0.01864 0.01864 4.36326 R20 4.73906 0.00001 0.00000 0.00407 0.00406 4.74313 R21 2.78597 0.00026 0.00000 -0.00006 -0.00006 2.78590 R22 2.79022 0.00024 0.00000 -0.00006 -0.00006 2.79016 A1 2.10638 -0.00001 0.00000 -0.00020 -0.00020 2.10618 A2 2.09358 0.00000 0.00000 0.00005 0.00005 2.09363 A3 2.08319 0.00001 0.00000 0.00015 0.00015 2.08334 A4 2.10097 -0.00001 0.00000 0.00002 0.00002 2.10099 A5 2.11799 0.00002 0.00000 0.00006 0.00006 2.11804 A6 2.06390 -0.00001 0.00000 -0.00008 -0.00008 2.06382 A7 2.09944 0.00004 0.00000 0.00037 0.00037 2.09981 A8 2.06377 -0.00001 0.00000 -0.00014 -0.00014 2.06363 A9 2.11189 -0.00004 0.00000 -0.00030 -0.00030 2.11160 A10 2.11643 0.00002 0.00000 0.00018 0.00018 2.11660 A11 2.06090 -0.00001 0.00000 0.00001 0.00001 2.06091 A12 2.10566 -0.00001 0.00000 -0.00019 -0.00019 2.10547 A13 2.09801 -0.00002 0.00000 0.00008 0.00008 2.09809 A14 2.08544 0.00001 0.00000 0.00005 0.00005 2.08549 A15 2.09962 0.00001 0.00000 -0.00013 -0.00013 2.09949 A16 2.09229 -0.00002 0.00000 -0.00056 -0.00056 2.09174 A17 2.15383 -0.00004 0.00000 -0.00063 -0.00063 2.15320 A18 1.53752 0.00000 0.00000 0.00357 0.00358 1.54109 A19 2.01422 0.00005 0.00000 0.00019 0.00019 2.01441 A20 2.14216 0.00001 0.00000 -0.00307 -0.00307 2.13908 A21 1.98713 0.00006 0.00000 0.00137 0.00135 1.98848 A22 2.10997 -0.00006 0.00000 0.00083 0.00082 2.11079 A23 2.06843 0.00000 0.00000 0.00080 0.00080 2.06923 A24 1.90400 0.00004 0.00000 0.00417 0.00417 1.90817 A25 1.72673 -0.00003 0.00000 -0.00338 -0.00338 1.72335 A26 2.06171 0.00001 0.00000 0.00004 0.00004 2.06175 A27 2.11391 -0.00005 0.00000 -0.00041 -0.00041 2.11350 A28 2.09146 0.00005 0.00000 0.00071 0.00072 2.09218 A29 1.18738 0.00000 0.00000 0.00034 0.00033 1.18771 A30 1.08671 -0.00002 0.00000 0.00053 0.00053 1.08724 A31 2.05751 -0.00003 0.00000 0.00346 0.00345 2.06096 A32 2.12049 -0.00005 0.00000 -0.00769 -0.00770 2.11279 A33 1.13001 -0.00002 0.00000 -0.00056 -0.00057 1.12944 A34 0.85932 -0.00004 0.00000 -0.00044 -0.00043 0.85889 A35 2.45501 -0.00002 0.00000 0.00450 0.00448 2.45949 A36 1.74289 -0.00005 0.00000 -0.00759 -0.00759 1.73529 A37 1.91041 0.00005 0.00000 0.00534 0.00533 1.91574 A38 1.86498 0.00000 0.00000 0.00287 0.00287 1.86784 A39 2.35625 0.00004 0.00000 0.00461 0.00460 2.36085 A40 1.54665 0.00002 0.00000 0.00030 0.00031 1.54696 A41 2.06289 0.00006 0.00000 0.00095 0.00091 2.06380 D1 3.12157 0.00001 0.00000 0.00007 0.00007 3.12164 D2 -0.04826 0.00001 0.00000 0.00011 0.00011 -0.04815 D3 -0.01045 0.00000 0.00000 0.00020 0.00020 -0.01025 D4 3.10291 0.00001 0.00000 0.00024 0.00024 3.10315 D5 -0.00748 0.00000 0.00000 0.00015 0.00015 -0.00733 D6 -3.13256 0.00000 0.00000 0.00011 0.00011 -3.13245 D7 3.12459 0.00000 0.00000 0.00002 0.00002 3.12462 D8 -0.00048 0.00000 0.00000 -0.00002 -0.00002 -0.00050 D9 0.06476 -0.00001 0.00000 -0.00043 -0.00043 0.06432 D10 3.01412 0.00002 0.00000 0.00169 0.00169 3.01581 D11 -3.10449 0.00000 0.00000 -0.00039 -0.00039 -3.10488 D12 -0.15513 0.00002 0.00000 0.00173 0.00174 -0.15339 D13 -3.03246 0.00000 0.00000 0.00029 0.00028 -3.03218 D14 0.13063 -0.00001 0.00000 0.00025 0.00025 0.13088 D15 -0.02575 0.00001 0.00000 -0.00029 -0.00029 -0.02604 D16 3.13734 0.00000 0.00000 -0.00032 -0.00032 3.13702 D17 0.05792 -0.00002 0.00000 -0.00126 -0.00126 0.05666 D18 -2.84505 0.00002 0.00000 0.00383 0.00382 -2.84123 D19 2.27835 -0.00001 0.00000 -0.00273 -0.00273 2.27562 D20 -2.94503 -0.00003 0.00000 -0.00069 -0.00069 -2.94572 D21 0.43519 0.00001 0.00000 0.00440 0.00439 0.43958 D22 -0.72459 -0.00002 0.00000 -0.00216 -0.00216 -0.72676 D23 -0.02787 0.00000 0.00000 0.00052 0.00052 -0.02735 D24 -2.97979 -0.00002 0.00000 -0.00145 -0.00145 -2.98124 D25 2.97784 0.00001 0.00000 0.00000 0.00000 2.97784 D26 0.02592 0.00000 0.00000 -0.00197 -0.00197 0.02395 D27 0.04426 -0.00001 0.00000 -0.00004 -0.00004 0.04422 D28 -3.11398 -0.00001 0.00000 0.00000 0.00000 -3.11399 D29 -3.11938 0.00000 0.00000 0.00000 0.00000 -3.11939 D30 0.00556 0.00000 0.00000 0.00004 0.00004 0.00559 D31 0.86251 0.00001 0.00000 -0.00098 -0.00098 0.86153 D32 1.34434 -0.00001 0.00000 -0.00172 -0.00172 1.34262 D33 -0.90244 -0.00005 0.00000 -0.00633 -0.00633 -0.90878 D34 2.55312 0.00004 0.00000 0.00526 0.00525 2.55837 D35 3.04124 0.00000 0.00000 -0.00022 -0.00021 3.04103 D36 -2.76012 -0.00002 0.00000 -0.00095 -0.00095 -2.76107 D37 1.27629 -0.00006 0.00000 -0.00557 -0.00557 1.27072 D38 -1.55133 0.00003 0.00000 0.00603 0.00601 -1.54532 D39 2.61969 0.00001 0.00000 0.00462 0.00462 2.62431 D40 -0.71737 0.00003 0.00000 0.00671 0.00671 -0.71066 D41 0.01101 0.00000 0.00000 -0.00205 -0.00205 0.00896 D42 2.95714 0.00002 0.00000 0.00004 0.00004 2.95718 D43 -2.04025 -0.00003 0.00000 -0.00519 -0.00519 -2.04543 D44 0.90588 -0.00001 0.00000 -0.00310 -0.00310 0.90279 D45 -3.03755 0.00000 0.00000 -0.00013 -0.00013 -3.03768 D46 2.81535 0.00000 0.00000 -0.00109 -0.00109 2.81426 D47 -1.06354 -0.00004 0.00000 0.00221 0.00221 -1.06133 D48 1.18961 0.00006 0.00000 0.00903 0.00905 1.19866 D49 -0.86542 0.00000 0.00000 0.00078 0.00078 -0.86464 D50 -1.29570 -0.00001 0.00000 -0.00018 -0.00018 -1.29589 D51 1.10859 -0.00004 0.00000 0.00312 0.00312 1.11171 D52 -2.92144 0.00006 0.00000 0.00994 0.00995 -2.91149 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.033907 0.001800 NO RMS Displacement 0.005415 0.001200 NO Predicted change in Energy=-3.193230D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.842725 -0.701697 0.466433 2 6 0 -1.735195 -1.359776 -0.000537 3 6 0 -0.727483 0.800470 -0.668044 4 6 0 -1.893942 1.446242 -0.122856 5 6 0 -2.925635 0.721483 0.400660 6 1 0 -3.664946 -1.263758 0.900230 7 1 0 -1.669239 -2.441947 0.068788 8 1 0 -1.941066 2.531291 -0.157474 9 1 0 -3.808863 1.223898 0.784258 10 6 0 0.361684 1.552599 -1.075160 11 1 0 0.357891 2.629945 -0.934357 12 1 0 1.138072 1.171989 -1.725601 13 6 0 0.538152 -1.311916 -0.959548 14 1 0 1.138059 -0.977526 -1.800685 15 1 0 0.625348 -2.376145 -0.750638 16 6 0 -0.658066 -0.655440 -0.618102 17 16 0 1.983193 -0.143187 0.410536 18 8 0 1.631475 -0.378882 1.822668 19 8 0 3.354354 -0.466603 -0.031444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370312 0.000000 3 C 2.831571 2.475422 0.000000 4 C 2.420969 2.813166 1.440444 0.000000 5 C 1.427109 2.430997 2.445453 1.365187 0.000000 6 H 1.086343 2.131793 3.917807 3.395182 2.176542 7 H 2.136273 1.086393 3.455878 3.899389 3.419936 8 H 3.413862 3.899669 2.174674 1.086624 2.134548 9 H 2.177693 3.404611 3.432692 2.130543 1.086121 10 C 4.210296 3.746151 1.384820 2.450723 3.698008 11 H 4.827628 4.601185 2.143814 2.670288 4.025673 12 H 4.915532 4.200160 2.176407 3.440511 4.608433 13 C 3.719694 2.467813 2.479714 3.771282 4.240602 14 H 4.589395 3.412072 2.815029 4.228804 4.924039 15 H 4.038883 2.677278 3.453672 4.620776 4.850801 16 C 2.439485 1.427474 1.458419 2.487915 2.841771 17 S 4.858451 3.933888 3.066200 4.224093 4.984410 18 O 4.686368 3.952302 3.627561 4.420939 4.898995 19 O 6.221490 5.167419 4.321125 5.586764 6.405975 6 7 8 9 10 6 H 0.000000 7 H 2.462169 0.000000 8 H 4.300337 4.985798 0.000000 9 H 2.494512 4.304452 2.466739 0.000000 10 C 5.296016 4.624896 2.665078 4.578093 0.000000 11 H 5.891507 5.553345 2.428679 4.721487 1.086515 12 H 5.991397 4.915421 3.713195 5.547454 1.081996 13 C 4.596426 2.684590 4.643284 5.326138 2.872273 14 H 5.517765 3.677007 4.949035 6.000019 2.744208 15 H 4.729630 2.437400 5.569672 5.914257 3.950932 16 C 3.422968 2.164693 3.466052 3.927600 2.474718 17 S 5.779010 4.329127 4.782811 5.962927 2.777098 18 O 5.448484 4.269313 5.015289 5.765802 3.706804 19 O 7.125591 5.398936 6.086438 7.405054 3.758004 11 12 13 14 15 11 H 0.000000 12 H 1.833136 0.000000 13 C 3.946061 2.667682 0.000000 14 H 3.791178 2.150826 1.085917 0.000000 15 H 5.016595 3.715198 1.088039 1.822527 0.000000 16 C 3.453396 2.791445 1.406587 2.174467 2.150708 17 S 3.484338 2.647074 2.308939 2.509954 2.859749 18 O 4.275073 3.903698 3.131554 3.705471 3.409288 19 O 4.402573 3.235283 3.083329 2.881530 3.407500 16 17 18 19 16 C 0.000000 17 S 2.880408 0.000000 18 O 3.357952 1.474237 0.000000 19 O 4.059475 1.476491 2.532536 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 -2.790700 -1.058774 0.265982 2 6 0 -1.640751 -1.425651 -0.382688 3 6 0 -0.892074 0.933780 -0.399401 4 6 0 -2.096079 1.259752 0.321010 5 6 0 -3.024171 0.304043 0.619340 6 1 0 -3.531294 -1.810454 0.524129 7 1 0 -1.459534 -2.467182 -0.632933 8 1 0 -2.257455 2.296086 0.605120 9 1 0 -3.938432 0.572094 1.140813 10 6 0 0.095065 1.888271 -0.578931 11 1 0 -0.015233 2.871393 -0.129688 12 1 0 0.879481 1.801256 -1.319090 13 6 0 0.573825 -0.848827 -1.306282 14 1 0 1.100482 -0.220640 -2.018482 15 1 0 0.780021 -1.911294 -1.417982 16 6 0 -0.669251 -0.457083 -0.777334 17 16 0 1.944281 0.027547 0.332321 18 8 0 1.677451 -0.644206 1.617204 19 8 0 3.322336 0.001072 -0.197102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9624407 0.6433968 0.5965893 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 681.0522117818 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003675 -0.000567 0.000995 Ang= 0.44 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.191096864 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0067 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 -0.000004365 -0.000012481 0.000004743 2 6 -0.000020947 -0.000016271 -0.000015345 3 6 0.000019158 -0.000021433 0.000021202 4 6 -0.000022219 0.000003651 0.000004351 5 6 -0.000006219 0.000016822 0.000003810 6 1 -0.000000234 0.000000471 0.000002600 7 1 0.000000028 -0.000002311 -0.000001897 8 1 -0.000001297 0.000001217 -0.000002869 9 1 -0.000001463 -0.000001927 0.000002241 10 6 0.000018545 0.000012114 0.000001596 11 1 -0.000004944 0.000000852 0.000019657 12 1 0.000026520 -0.000030530 0.000031977 13 6 0.000019049 -0.000105104 -0.000032771 14 1 -0.000004342 0.000018866 0.000006443 15 1 0.000000190 0.000003370 0.000011636 16 6 0.000030851 0.000068599 0.000018580 17 16 -0.000185071 0.000134437 -0.000208706 18 8 0.000024670 -0.000021178 0.000101140 19 8 0.000112090 -0.000049164 0.000031611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208706 RMS 0.000051140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105359 RMS 0.000019418 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01213 0.00273 0.00521 0.01088 0.01304 Eigenvalues --- 0.01350 0.01648 0.01763 0.01955 0.02055 Eigenvalues --- 0.02099 0.02119 0.02209 0.02644 0.02705 Eigenvalues --- 0.02725 0.02949 0.03734 0.04035 0.04907 Eigenvalues --- 0.05338 0.08814 0.09831 0.11075 0.11356 Eigenvalues --- 0.11666 0.12427 0.12621 0.15175 0.15781 Eigenvalues --- 0.18564 0.18593 0.19391 0.23837 0.29468 Eigenvalues --- 0.30695 0.32242 0.32532 0.35175 0.35459 Eigenvalues --- 0.35480 0.35635 0.36284 0.36978 0.37009 Eigenvalues --- 0.45981 0.47797 0.54223 0.54612 0.76220 Eigenvalues --- 0.78728 Eigenvectors required to have negative eigenvalues: R14 R19 D40 D21 D39 1 0.54706 0.50682 0.29236 -0.27625 0.24711 D18 R15 R20 A29 D44 1 -0.24540 0.15717 0.14300 -0.10857 0.09260 RFO step: Lambda0=6.806208563D-08 Lambda=-7.04192559D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00152138 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58951 0.00001 0.00000 -0.00016 -0.00016 2.58935 R2 2.69685 0.00001 0.00000 0.00017 0.00017 2.69702 R3 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R4 2.05298 0.00000 0.00000 0.00001 0.00001 2.05299 R5 2.69753 0.00003 0.00000 0.00041 0.00041 2.69795 R6 2.72204 0.00003 0.00000 0.00012 0.00012 2.72216 R7 2.61693 0.00001 0.00000 -0.00001 -0.00001 2.61692 R8 2.75601 0.00000 0.00000 0.00012 0.00012 2.75613 R9 2.57983 0.00000 0.00000 -0.00006 -0.00006 2.57977 R10 2.05342 0.00000 0.00000 0.00000 0.00000 2.05343 R11 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R12 2.05322 0.00000 0.00000 0.00001 0.00001 2.05322 R13 2.04468 0.00002 0.00000 0.00003 0.00003 2.04471 R14 5.24796 -0.00005 0.00000 -0.00361 -0.00361 5.24435 R15 5.00224 -0.00004 0.00000 -0.00253 -0.00253 4.99971 R16 2.05209 0.00000 0.00000 -0.00008 -0.00008 2.05201 R17 2.05610 0.00000 0.00000 -0.00006 -0.00006 2.05603 R18 2.65806 0.00003 0.00000 -0.00049 -0.00049 2.65758 R19 4.36326 0.00000 0.00000 0.00690 0.00690 4.37016 R20 4.74313 0.00000 0.00000 0.00169 0.00169 4.74481 R21 2.78590 0.00009 0.00000 0.00004 0.00004 2.78594 R22 2.79016 0.00011 0.00000 0.00005 0.00005 2.79022 A1 2.10618 0.00000 0.00000 -0.00002 -0.00002 2.10616 A2 2.09363 0.00000 0.00000 0.00004 0.00004 2.09367 A3 2.08334 0.00000 0.00000 -0.00002 -0.00002 2.08332 A4 2.10099 0.00000 0.00000 0.00003 0.00003 2.10102 A5 2.11804 0.00001 0.00000 0.00007 0.00007 2.11811 A6 2.06382 0.00000 0.00000 -0.00010 -0.00010 2.06372 A7 2.09981 0.00000 0.00000 -0.00006 -0.00006 2.09975 A8 2.06363 0.00000 0.00000 -0.00004 -0.00004 2.06359 A9 2.11160 0.00000 0.00000 0.00010 0.00010 2.11170 A10 2.11660 0.00001 0.00000 0.00009 0.00009 2.11669 A11 2.06091 0.00000 0.00000 -0.00008 -0.00008 2.06083 A12 2.10547 0.00000 0.00000 -0.00001 -0.00001 2.10546 A13 2.09809 0.00000 0.00000 0.00001 0.00001 2.09810 A14 2.08549 0.00000 0.00000 -0.00003 -0.00003 2.08546 A15 2.09949 0.00000 0.00000 0.00002 0.00002 2.09951 A16 2.09174 0.00000 0.00000 -0.00006 -0.00006 2.09168 A17 2.15320 -0.00001 0.00000 -0.00005 -0.00005 2.15315 A18 1.54109 -0.00001 0.00000 0.00069 0.00069 1.54179 A19 2.01441 0.00001 0.00000 0.00012 0.00012 2.01453 A20 2.13908 0.00000 0.00000 -0.00127 -0.00127 2.13781 A21 1.98848 0.00002 0.00000 0.00052 0.00052 1.98900 A22 2.11079 -0.00002 0.00000 0.00051 0.00051 2.11130 A23 2.06923 0.00001 0.00000 0.00044 0.00044 2.06967 A24 1.90817 0.00002 0.00000 0.00114 0.00114 1.90931 A25 1.72335 -0.00003 0.00000 -0.00165 -0.00165 1.72170 A26 2.06175 0.00000 0.00000 -0.00009 -0.00009 2.06166 A27 2.11350 -0.00001 0.00000 -0.00028 -0.00028 2.11322 A28 2.09218 0.00002 0.00000 0.00050 0.00050 2.09268 A29 1.18771 0.00003 0.00000 0.00015 0.00015 1.18786 A30 1.08724 0.00002 0.00000 0.00028 0.00028 1.08752 A31 2.06096 0.00001 0.00000 -0.00002 -0.00002 2.06094 A32 2.11279 0.00004 0.00000 -0.00034 -0.00035 2.11244 A33 1.12944 0.00002 0.00000 -0.00004 -0.00004 1.12940 A34 0.85889 0.00001 0.00000 0.00009 0.00009 0.85898 A35 2.45949 0.00002 0.00000 0.00028 0.00028 2.45977 A36 1.73529 0.00003 0.00000 -0.00039 -0.00039 1.73490 A37 1.91574 0.00001 0.00000 0.00129 0.00129 1.91704 A38 1.86784 0.00000 0.00000 0.00098 0.00098 1.86882 A39 2.36085 0.00001 0.00000 0.00106 0.00106 2.36191 A40 1.54696 0.00002 0.00000 0.00083 0.00083 1.54778 A41 2.06380 -0.00005 0.00000 -0.00047 -0.00048 2.06332 D1 3.12164 0.00000 0.00000 0.00018 0.00018 3.12183 D2 -0.04815 0.00001 0.00000 0.00024 0.00024 -0.04791 D3 -0.01025 0.00000 0.00000 0.00012 0.00012 -0.01012 D4 3.10315 0.00000 0.00000 0.00018 0.00018 3.10333 D5 -0.00733 0.00000 0.00000 0.00008 0.00008 -0.00725 D6 -3.13245 0.00000 0.00000 -0.00003 -0.00003 -3.13248 D7 3.12462 0.00000 0.00000 0.00014 0.00014 3.12475 D8 -0.00050 0.00000 0.00000 0.00003 0.00003 -0.00047 D9 0.06432 -0.00001 0.00000 -0.00045 -0.00045 0.06387 D10 3.01581 0.00000 0.00000 0.00043 0.00043 3.01624 D11 -3.10488 0.00000 0.00000 -0.00040 -0.00040 -3.10528 D12 -0.15339 0.00001 0.00000 0.00048 0.00048 -0.15291 D13 -3.03218 0.00000 0.00000 -0.00001 -0.00001 -3.03219 D14 0.13088 0.00000 0.00000 0.00002 0.00002 0.13090 D15 -0.02604 0.00000 0.00000 -0.00006 -0.00006 -0.02609 D16 3.13702 0.00000 0.00000 -0.00002 -0.00002 3.13700 D17 0.05666 0.00001 0.00000 -0.00005 -0.00005 0.05661 D18 -2.84123 -0.00001 0.00000 -0.00013 -0.00013 -2.84136 D19 2.27562 0.00000 0.00000 -0.00113 -0.00113 2.27448 D20 -2.94572 0.00001 0.00000 0.00001 0.00001 -2.94570 D21 0.43958 -0.00001 0.00000 -0.00007 -0.00007 0.43951 D22 -0.72676 0.00000 0.00000 -0.00108 -0.00108 -0.72783 D23 -0.02735 0.00000 0.00000 0.00036 0.00036 -0.02699 D24 -2.98124 0.00000 0.00000 -0.00043 -0.00043 -2.98167 D25 2.97784 0.00001 0.00000 0.00030 0.00030 2.97814 D26 0.02395 0.00000 0.00000 -0.00049 -0.00048 0.02346 D27 0.04422 0.00000 0.00000 -0.00016 -0.00016 0.04406 D28 -3.11399 0.00000 0.00000 -0.00005 -0.00005 -3.11404 D29 -3.11939 0.00000 0.00000 -0.00020 -0.00020 -3.11958 D30 0.00559 0.00000 0.00000 -0.00009 -0.00009 0.00551 D31 0.86153 0.00001 0.00000 -0.00006 -0.00006 0.86147 D32 1.34262 0.00000 0.00000 -0.00035 -0.00035 1.34227 D33 -0.90878 -0.00002 0.00000 -0.00165 -0.00165 -0.91043 D34 2.55837 0.00001 0.00000 0.00132 0.00132 2.55969 D35 3.04103 0.00000 0.00000 -0.00013 -0.00013 3.04090 D36 -2.76107 -0.00001 0.00000 -0.00041 -0.00041 -2.76148 D37 1.27072 -0.00002 0.00000 -0.00172 -0.00172 1.26900 D38 -1.54532 0.00001 0.00000 0.00125 0.00125 -1.54407 D39 2.62431 0.00001 0.00000 0.00204 0.00204 2.62635 D40 -0.71066 0.00001 0.00000 0.00287 0.00287 -0.70779 D41 0.00896 -0.00002 0.00000 -0.00123 -0.00123 0.00774 D42 2.95718 -0.00001 0.00000 -0.00040 -0.00040 2.95679 D43 -2.04543 -0.00002 0.00000 -0.00168 -0.00168 -2.04711 D44 0.90279 -0.00001 0.00000 -0.00085 -0.00085 0.90193 D45 -3.03768 0.00001 0.00000 0.00009 0.00009 -3.03759 D46 2.81426 0.00001 0.00000 -0.00018 -0.00018 2.81408 D47 -1.06133 0.00002 0.00000 -0.00027 -0.00027 -1.06160 D48 1.19866 -0.00003 0.00000 0.00073 0.00073 1.19939 D49 -0.86464 0.00001 0.00000 0.00020 0.00020 -0.86444 D50 -1.29589 0.00001 0.00000 -0.00006 -0.00006 -1.29595 D51 1.11171 0.00002 0.00000 -0.00015 -0.00015 1.11155 D52 -2.91149 -0.00003 0.00000 0.00085 0.00085 -2.91064 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007689 0.001800 NO RMS Displacement 0.001522 0.001200 NO Predicted change in Energy=-3.180741D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.843212 -0.701832 0.466144 2 6 0 -1.736220 -1.360274 -0.001340 3 6 0 -0.727182 0.799835 -0.667941 4 6 0 -1.893306 1.445923 -0.122248 5 6 0 -2.925276 0.721523 0.401131 6 1 0 -3.665736 -1.263608 0.899738 7 1 0 -1.670930 -2.442537 0.067224 8 1 0 -1.939878 2.531011 -0.156444 9 1 0 -3.808159 1.224241 0.785126 10 6 0 0.362209 1.551720 -1.074892 11 1 0 0.358788 2.629008 -0.933605 12 1 0 1.138386 1.171013 -1.725556 13 6 0 0.536720 -1.313625 -0.960793 14 1 0 1.138153 -0.978420 -1.800462 15 1 0 0.623592 -2.377870 -0.752006 16 6 0 -0.658443 -0.656188 -0.618564 17 16 0 1.983381 -0.141350 0.410703 18 8 0 1.632918 -0.374813 1.823538 19 8 0 3.355263 -0.462717 -0.030625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370225 0.000000 3 C 2.831737 2.475598 0.000000 4 C 2.421028 2.813189 1.440505 0.000000 5 C 1.427200 2.430990 2.445540 1.365153 0.000000 6 H 1.086344 2.131741 3.917973 3.395220 2.176611 7 H 2.136220 1.086397 3.456024 3.899420 3.419964 8 H 3.413928 3.899697 2.174680 1.086626 2.134514 9 H 2.177758 3.404582 3.432775 2.130524 1.086122 10 C 4.210464 3.746415 1.384815 2.450728 3.698030 11 H 4.827691 4.601363 2.143778 2.670191 4.025555 12 H 4.915711 4.200439 2.176388 3.440541 4.608490 13 C 3.719459 2.467586 2.479904 3.771377 4.240528 14 H 4.589692 3.412429 2.815008 4.228899 4.924253 15 H 4.038777 2.677259 3.453905 4.620905 4.850817 16 C 2.439649 1.427692 1.458480 2.487988 2.841900 17 S 4.859343 3.935859 3.065364 4.222816 4.983930 18 O 4.688838 3.956312 3.627305 4.419890 4.899217 19 O 6.222945 5.170074 4.320482 5.585587 6.405779 6 7 8 9 10 6 H 0.000000 7 H 2.462155 0.000000 8 H 4.300377 4.985835 0.000000 9 H 2.494557 4.304462 2.466714 0.000000 10 C 5.296185 4.625168 2.664988 4.578087 0.000000 11 H 5.891553 5.553556 2.428466 4.721319 1.086518 12 H 5.991588 4.915695 3.713141 5.547491 1.082013 13 C 4.596163 2.684209 4.643462 5.326065 2.872922 14 H 5.518131 3.677341 4.949058 6.000249 2.744113 15 H 4.729501 2.437243 5.569846 5.914254 3.951488 16 C 3.423158 2.164828 3.466103 3.927731 2.474838 17 S 5.780238 4.332140 4.780704 5.962128 2.775190 18 O 5.451523 4.274989 5.012885 5.765466 3.705015 19 O 7.127512 5.402951 6.084140 7.404451 3.755906 11 12 13 14 15 11 H 0.000000 12 H 1.833223 0.000000 13 C 3.946740 2.668387 0.000000 14 H 3.791093 2.150738 1.085877 0.000000 15 H 5.017162 3.715828 1.088005 1.822770 0.000000 16 C 3.453479 2.791538 1.406328 2.174506 2.150723 17 S 3.481572 2.645735 2.312588 2.510846 2.864077 18 O 4.271790 3.902590 3.136163 3.707089 3.415318 19 O 4.399204 3.233637 3.087627 2.883375 3.413242 16 17 18 19 16 C 0.000000 17 S 2.881611 0.000000 18 O 3.360561 1.474257 0.000000 19 O 4.061150 1.476518 2.532216 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 -2.792139 -1.056199 0.269162 2 6 0 -1.643311 -1.426049 -0.379624 3 6 0 -0.891053 0.932383 -0.401767 4 6 0 -2.094144 1.261496 0.318865 5 6 0 -3.023334 0.307766 0.619944 6 1 0 -3.533676 -1.806232 0.529387 7 1 0 -1.463856 -2.468321 -0.628063 8 1 0 -2.253871 2.298673 0.600836 9 1 0 -3.936808 0.578204 1.141566 10 6 0 0.097167 1.885234 -0.584006 11 1 0 -0.011632 2.869435 -0.136756 12 1 0 0.880999 1.795562 -1.324491 13 6 0 0.571143 -0.854711 -1.306311 14 1 0 1.099602 -0.228295 -2.018674 15 1 0 0.775970 -1.917666 -1.415532 16 6 0 -0.670372 -0.459659 -0.776846 17 16 0 1.944374 0.027650 0.331901 18 8 0 1.678467 -0.638550 1.619886 19 8 0 3.322726 0.000385 -0.196785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9616668 0.6431423 0.5965875 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.9760759659 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001429 -0.000121 0.000292 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=151356049. 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(RB3LYP) = -858.191097190 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0067 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 0.000003763 -0.000003356 -0.000001447 2 6 -0.000000110 0.000003879 -0.000002760 3 6 0.000018532 0.000011820 0.000005001 4 6 -0.000007824 -0.000003719 0.000001849 5 6 0.000004027 0.000002094 -0.000000881 6 1 0.000000237 -0.000000451 0.000000094 7 1 0.000000110 -0.000000352 -0.000000265 8 1 -0.000000587 -0.000000060 -0.000000358 9 1 -0.000000458 -0.000000644 0.000000591 10 6 -0.000015358 0.000000706 0.000004828 11 1 -0.000001505 0.000000129 0.000002509 12 1 0.000007023 -0.000008692 0.000014993 13 6 -0.000011692 -0.000028294 -0.000015031 14 1 -0.000003697 0.000007103 0.000000838 15 1 -0.000002180 0.000001760 0.000005212 16 6 0.000001870 -0.000003762 -0.000002215 17 16 -0.000017927 0.000043265 -0.000039118 18 8 -0.000008769 -0.000003122 0.000025046 19 8 0.000034544 -0.000018304 0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043265 RMS 0.000012233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035693 RMS 0.000005675 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01205 0.00306 0.00447 0.01088 0.01323 Eigenvalues --- 0.01349 0.01640 0.01764 0.01922 0.02037 Eigenvalues --- 0.02093 0.02110 0.02211 0.02636 0.02704 Eigenvalues --- 0.02724 0.02937 0.03712 0.04025 0.04944 Eigenvalues --- 0.05350 0.08826 0.09834 0.11088 0.11264 Eigenvalues --- 0.11666 0.12427 0.12621 0.15176 0.15764 Eigenvalues --- 0.18563 0.18593 0.19391 0.23839 0.29500 Eigenvalues --- 0.30698 0.32241 0.32528 0.35175 0.35460 Eigenvalues --- 0.35480 0.35635 0.36287 0.36978 0.37008 Eigenvalues --- 0.45978 0.47787 0.54223 0.54611 0.75980 Eigenvalues --- 0.78726 Eigenvectors required to have negative eigenvalues: R19 R14 D40 D21 D39 1 0.53048 0.52518 0.30077 -0.27649 0.25257 D18 R20 R15 A29 D44 1 -0.24563 0.14717 0.13542 -0.10636 0.08688 RFO step: Lambda0=6.303145820D-09 Lambda=-1.01506005D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061539 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58935 -0.00001 0.00000 -0.00002 -0.00002 2.58933 R2 2.69702 0.00000 0.00000 -0.00003 -0.00003 2.69699 R3 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R4 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 R5 2.69795 0.00000 0.00000 0.00000 0.00000 2.69795 R6 2.72216 0.00000 0.00000 -0.00004 -0.00004 2.72212 R7 2.61692 -0.00001 0.00000 0.00005 0.00005 2.61697 R8 2.75613 0.00001 0.00000 -0.00001 -0.00001 2.75612 R9 2.57977 0.00000 0.00000 0.00001 0.00001 2.57978 R10 2.05343 0.00000 0.00000 0.00000 0.00000 2.05343 R11 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R12 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R13 2.04471 0.00001 0.00000 0.00000 0.00000 2.04471 R14 5.24435 -0.00001 0.00000 -0.00197 -0.00197 5.24238 R15 4.99971 -0.00001 0.00000 -0.00080 -0.00080 4.99892 R16 2.05201 0.00000 0.00000 -0.00001 -0.00001 2.05200 R17 2.05603 0.00000 0.00000 -0.00002 -0.00002 2.05602 R18 2.65758 0.00000 0.00000 -0.00006 -0.00006 2.65752 R19 4.37016 0.00001 0.00000 0.00126 0.00126 4.37142 R20 4.74481 0.00000 0.00000 0.00065 0.00065 4.74546 R21 2.78594 0.00003 0.00000 0.00000 0.00000 2.78594 R22 2.79022 0.00004 0.00000 0.00001 0.00001 2.79022 A1 2.10616 0.00000 0.00000 -0.00001 -0.00001 2.10614 A2 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A3 2.08332 0.00000 0.00000 0.00001 0.00001 2.08333 A4 2.10102 0.00000 0.00000 -0.00001 -0.00001 2.10101 A5 2.11811 0.00000 0.00000 0.00001 0.00001 2.11813 A6 2.06372 0.00000 0.00000 -0.00001 -0.00001 2.06372 A7 2.09975 0.00000 0.00000 0.00003 0.00003 2.09978 A8 2.06359 0.00000 0.00000 -0.00001 -0.00001 2.06357 A9 2.11170 0.00000 0.00000 -0.00002 -0.00002 2.11168 A10 2.11669 0.00000 0.00000 0.00002 0.00002 2.11671 A11 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 A12 2.10546 0.00000 0.00000 -0.00001 -0.00001 2.10545 A13 2.09810 0.00000 0.00000 0.00000 0.00000 2.09810 A14 2.08546 0.00000 0.00000 0.00001 0.00001 2.08547 A15 2.09951 0.00000 0.00000 -0.00001 -0.00001 2.09950 A16 2.09168 0.00000 0.00000 -0.00005 -0.00005 2.09163 A17 2.15315 0.00000 0.00000 -0.00007 -0.00007 2.15307 A18 1.54179 0.00000 0.00000 0.00013 0.00013 1.54192 A19 2.01453 0.00000 0.00000 0.00007 0.00007 2.01460 A20 2.13781 0.00000 0.00000 -0.00044 -0.00044 2.13737 A21 1.98900 0.00001 0.00000 0.00016 0.00016 1.98916 A22 2.11130 -0.00001 0.00000 0.00006 0.00006 2.11136 A23 2.06967 0.00000 0.00000 0.00005 0.00005 2.06972 A24 1.90931 0.00000 0.00000 0.00032 0.00032 1.90963 A25 1.72170 -0.00001 0.00000 -0.00057 -0.00057 1.72114 A26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 A27 2.11322 0.00000 0.00000 -0.00006 -0.00006 2.11316 A28 2.09268 0.00000 0.00000 0.00007 0.00007 2.09275 A29 1.18786 0.00000 0.00000 0.00022 0.00022 1.18808 A30 1.08752 0.00000 0.00000 0.00020 0.00020 1.08772 A31 2.06094 -0.00001 0.00000 -0.00104 -0.00104 2.05990 A32 2.11244 0.00001 0.00000 0.00084 0.00084 2.11328 A33 1.12940 0.00000 0.00000 0.00005 0.00005 1.12944 A34 0.85898 0.00000 0.00000 0.00004 0.00004 0.85902 A35 2.45977 0.00000 0.00000 -0.00090 -0.00090 2.45887 A36 1.73490 0.00001 0.00000 0.00079 0.00079 1.73569 A37 1.91704 0.00000 0.00000 0.00013 0.00013 1.91717 A38 1.86882 0.00000 0.00000 0.00045 0.00045 1.86927 A39 2.36191 0.00000 0.00000 0.00011 0.00011 2.36202 A40 1.54778 0.00000 0.00000 0.00073 0.00073 1.54851 A41 2.06332 0.00000 0.00000 -0.00007 -0.00007 2.06325 D1 3.12183 0.00000 0.00000 -0.00001 -0.00001 3.12182 D2 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D3 -0.01012 0.00000 0.00000 0.00000 0.00000 -0.01012 D4 3.10333 0.00000 0.00000 0.00002 0.00002 3.10334 D5 -0.00725 0.00000 0.00000 0.00001 0.00001 -0.00724 D6 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13247 D7 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D8 -0.00047 0.00000 0.00000 -0.00001 -0.00001 -0.00048 D9 0.06387 0.00000 0.00000 -0.00003 -0.00003 0.06384 D10 3.01624 0.00000 0.00000 0.00005 0.00005 3.01630 D11 -3.10528 0.00000 0.00000 -0.00002 -0.00002 -3.10530 D12 -0.15291 0.00000 0.00000 0.00007 0.00007 -0.15284 D13 -3.03219 0.00000 0.00000 -0.00004 -0.00004 -3.03223 D14 0.13090 0.00000 0.00000 -0.00002 -0.00002 0.13089 D15 -0.02609 0.00000 0.00000 -0.00004 -0.00004 -0.02613 D16 3.13700 0.00000 0.00000 -0.00001 -0.00001 3.13699 D17 0.05661 0.00000 0.00000 0.00008 0.00008 0.05669 D18 -2.84136 0.00000 0.00000 0.00035 0.00035 -2.84101 D19 2.27448 0.00000 0.00000 -0.00039 -0.00039 2.27409 D20 -2.94570 0.00000 0.00000 0.00007 0.00007 -2.94563 D21 0.43951 -0.00001 0.00000 0.00034 0.00034 0.43985 D22 -0.72783 0.00000 0.00000 -0.00039 -0.00039 -0.72823 D23 -0.02699 0.00000 0.00000 0.00005 0.00005 -0.02694 D24 -2.98167 0.00000 0.00000 -0.00002 -0.00002 -2.98169 D25 2.97814 0.00000 0.00000 0.00006 0.00006 2.97819 D26 0.02346 0.00000 0.00000 -0.00002 -0.00002 0.02344 D27 0.04406 0.00000 0.00000 0.00001 0.00001 0.04406 D28 -3.11404 0.00000 0.00000 0.00002 0.00002 -3.11402 D29 -3.11958 0.00000 0.00000 -0.00002 -0.00002 -3.11960 D30 0.00551 0.00000 0.00000 -0.00001 -0.00001 0.00550 D31 0.86147 0.00000 0.00000 0.00011 0.00011 0.86158 D32 1.34227 0.00000 0.00000 -0.00003 -0.00003 1.34224 D33 -0.91043 0.00000 0.00000 -0.00046 -0.00046 -0.91089 D34 2.55969 0.00000 0.00000 0.00050 0.00050 2.56019 D35 3.04090 0.00000 0.00000 -0.00003 -0.00003 3.04086 D36 -2.76148 0.00000 0.00000 -0.00017 -0.00017 -2.76166 D37 1.26900 0.00000 0.00000 -0.00061 -0.00061 1.26839 D38 -1.54407 0.00000 0.00000 0.00036 0.00036 -1.54371 D39 2.62635 0.00000 0.00000 0.00020 0.00020 2.62655 D40 -0.70779 0.00000 0.00000 0.00028 0.00028 -0.70750 D41 0.00774 0.00000 0.00000 -0.00041 -0.00041 0.00733 D42 2.95679 0.00000 0.00000 -0.00033 -0.00033 2.95646 D43 -2.04711 -0.00001 0.00000 -0.00043 -0.00043 -2.04755 D44 0.90193 -0.00001 0.00000 -0.00035 -0.00035 0.90158 D45 -3.03759 0.00001 0.00000 0.00010 0.00010 -3.03750 D46 2.81408 0.00000 0.00000 0.00000 0.00000 2.81408 D47 -1.06160 0.00000 0.00000 -0.00104 -0.00104 -1.06264 D48 1.19939 -0.00001 0.00000 -0.00071 -0.00071 1.19868 D49 -0.86444 0.00000 0.00000 -0.00001 -0.00001 -0.86445 D50 -1.29595 0.00000 0.00000 -0.00011 -0.00011 -1.29606 D51 1.11155 0.00000 0.00000 -0.00115 -0.00115 1.11041 D52 -2.91064 -0.00001 0.00000 -0.00082 -0.00082 -2.91146 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004160 0.001800 NO RMS Displacement 0.000615 0.001200 YES Predicted change in Energy=-4.760216D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.843162 -0.701919 0.466137 2 6 0 -1.736333 -1.360431 -0.001605 3 6 0 -0.727008 0.799642 -0.667875 4 6 0 -1.892945 1.445784 -0.121906 5 6 0 -2.924986 0.721450 0.401437 6 1 0 -3.665728 -1.263655 0.899704 7 1 0 -1.671213 -2.442720 0.066726 8 1 0 -1.939353 2.530888 -0.155873 9 1 0 -3.807738 1.224246 0.785632 10 6 0 0.362477 1.551425 -1.074847 11 1 0 0.359247 2.628677 -0.933277 12 1 0 1.138300 1.170727 -1.725943 13 6 0 0.536439 -1.314038 -0.961301 14 1 0 1.137992 -0.978717 -1.800828 15 1 0 0.623264 -2.378264 -0.752443 16 6 0 -0.658495 -0.656397 -0.618784 17 16 0 1.983119 -0.140730 0.410419 18 8 0 1.631805 -0.372612 1.823303 19 8 0 3.355389 -0.462318 -0.029549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370216 0.000000 3 C 2.831744 2.475594 0.000000 4 C 2.421020 2.813155 1.440483 0.000000 5 C 1.427186 2.430960 2.445536 1.365158 0.000000 6 H 1.086344 2.131734 3.917981 3.395219 2.176605 7 H 2.136208 1.086398 3.456020 3.899387 3.419934 8 H 3.413914 3.899664 2.174659 1.086627 2.134510 9 H 2.177750 3.404558 3.432764 2.130525 1.086122 10 C 4.210501 3.746432 1.384841 2.450752 3.698065 11 H 4.827696 4.601352 2.143772 2.670192 4.025563 12 H 4.915695 4.200430 2.176370 3.440499 4.608458 13 C 3.719405 2.467521 2.479927 3.771354 4.240486 14 H 4.589699 3.412426 2.815026 4.228897 4.924259 15 H 4.038710 2.677207 3.453906 4.620847 4.850746 16 C 2.439651 1.427694 1.458476 2.487955 2.841882 17 S 4.859118 3.935956 3.064606 4.221880 4.983264 18 O 4.687822 3.956061 3.625485 4.417495 4.897245 19 O 6.222954 5.170398 4.320413 5.585194 6.405479 6 7 8 9 10 6 H 0.000000 7 H 2.462141 0.000000 8 H 4.300369 4.985803 0.000000 9 H 2.494560 4.304441 2.466700 0.000000 10 C 5.296222 4.625180 2.665011 4.578114 0.000000 11 H 5.891561 5.553543 2.428472 4.721317 1.086519 12 H 5.991571 4.915692 3.713099 5.547447 1.082015 13 C 4.596095 2.684118 4.643459 5.326024 2.872984 14 H 5.518133 3.677322 4.949067 6.000256 2.744102 15 H 4.729418 2.437174 5.569800 5.914181 3.951507 16 C 3.423160 2.164827 3.466074 3.927714 2.474845 17 S 5.780124 4.332600 4.779541 5.961373 2.774146 18 O 5.450766 4.275610 5.010051 5.763275 3.703024 19 O 7.127534 5.403517 6.083546 7.404013 3.755706 11 12 13 14 15 11 H 0.000000 12 H 1.833265 0.000000 13 C 3.946794 2.668515 0.000000 14 H 3.791092 2.150749 1.085869 0.000000 15 H 5.017156 3.715952 1.087997 1.822851 0.000000 16 C 3.453464 2.791532 1.406298 2.174507 2.150720 17 S 3.480244 2.645313 2.313255 2.511190 2.864962 18 O 4.269177 3.901613 3.136898 3.707498 3.416762 19 O 4.398618 3.234204 3.088700 2.884606 3.414371 16 17 18 19 16 C 0.000000 17 S 2.881544 0.000000 18 O 3.360029 1.474256 0.000000 19 O 4.061542 1.476521 2.532163 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 -2.792275 -1.055366 0.270305 2 6 0 -1.643738 -1.426275 -0.378372 3 6 0 -0.890492 0.931814 -0.402831 4 6 0 -2.093274 1.262065 0.317752 5 6 0 -3.022811 0.309002 0.619894 6 1 0 -3.534069 -1.804854 0.531364 7 1 0 -1.464771 -2.468850 -0.625897 8 1 0 -2.252519 2.299565 0.598807 9 1 0 -3.936061 0.580313 1.141456 10 6 0 0.098104 1.884095 -0.586199 11 1 0 -0.010191 2.868726 -0.139773 12 1 0 0.881517 1.793472 -1.327016 13 6 0 0.570703 -0.856797 -1.306058 14 1 0 1.099437 -0.231237 -2.018959 15 1 0 0.775172 -1.919938 -1.414041 16 6 0 -0.670462 -0.460662 -0.776661 17 16 0 1.944161 0.027888 0.331653 18 8 0 1.677092 -0.635416 1.620890 19 8 0 3.322954 -0.000916 -0.195809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9616665 0.6432193 0.5967368 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.9972242690 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000630 0.000031 0.000106 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=151356049. 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(RB3LYP) = -858.191097205 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0067 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 0.000001656 -0.000006400 0.000000663 2 6 -0.000006181 -0.000002956 0.000005239 3 6 0.000007975 0.000004187 -0.000006006 4 6 -0.000004990 0.000002367 0.000004012 5 6 0.000002447 0.000005092 -0.000000412 6 1 -0.000000162 -0.000000263 -0.000000259 7 1 -0.000000040 -0.000000328 -0.000001183 8 1 -0.000000290 -0.000000127 -0.000000021 9 1 -0.000000333 -0.000000548 0.000000200 10 6 -0.000010306 -0.000005243 0.000004462 11 1 0.000004532 -0.000000075 -0.000001179 12 1 0.000000632 0.000002208 0.000004731 13 6 -0.000000672 0.000003868 0.000004997 14 1 0.000001490 0.000000199 -0.000000434 15 1 0.000001217 0.000000128 -0.000000474 16 6 -0.000003681 -0.000003192 -0.000009495 17 16 -0.000003702 0.000005519 -0.000010505 18 8 -0.000008901 -0.000001788 0.000013438 19 8 0.000019308 -0.000002650 -0.000007772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019308 RMS 0.000005191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020781 RMS 0.000003039 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01199 0.00285 0.00438 0.01105 0.01325 Eigenvalues --- 0.01351 0.01635 0.01764 0.01912 0.02030 Eigenvalues --- 0.02092 0.02110 0.02211 0.02635 0.02705 Eigenvalues --- 0.02723 0.02938 0.03707 0.04023 0.04958 Eigenvalues --- 0.05343 0.08833 0.09833 0.11094 0.11227 Eigenvalues --- 0.11666 0.12427 0.12622 0.15179 0.15770 Eigenvalues --- 0.18564 0.18593 0.19391 0.23844 0.29524 Eigenvalues --- 0.30702 0.32240 0.32530 0.35176 0.35460 Eigenvalues --- 0.35480 0.35635 0.36288 0.36978 0.37008 Eigenvalues --- 0.45974 0.47789 0.54223 0.54611 0.75793 Eigenvalues --- 0.78725 Eigenvectors required to have negative eigenvalues: R19 R14 D40 D21 D39 1 0.53759 0.51625 0.30287 -0.27815 0.25239 D18 R20 R15 A29 D44 1 -0.24455 0.15432 0.12524 -0.10443 0.08630 RFO step: Lambda0=3.837618721D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58933 0.00000 0.00000 0.00000 0.00000 2.58933 R2 2.69699 0.00001 0.00000 0.00002 0.00002 2.69701 R3 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R4 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 R5 2.69795 0.00001 0.00000 0.00002 0.00002 2.69797 R6 2.72212 0.00000 0.00000 0.00002 0.00002 2.72213 R7 2.61697 0.00000 0.00000 -0.00001 -0.00001 2.61696 R8 2.75612 0.00000 0.00000 0.00000 0.00000 2.75612 R9 2.57978 0.00000 0.00000 0.00000 0.00000 2.57977 R10 2.05343 0.00000 0.00000 0.00000 0.00000 2.05343 R11 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R12 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R13 2.04471 0.00000 0.00000 -0.00001 -0.00001 2.04470 R14 5.24238 0.00000 0.00000 -0.00015 -0.00015 5.24223 R15 4.99892 0.00000 0.00000 -0.00012 -0.00012 4.99880 R16 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R17 2.05602 0.00000 0.00000 0.00000 0.00000 2.05602 R18 2.65752 0.00000 0.00000 0.00001 0.00001 2.65753 R19 4.37142 0.00000 0.00000 -0.00004 -0.00004 4.37138 R20 4.74546 0.00000 0.00000 0.00001 0.00001 4.74547 R21 2.78594 0.00002 0.00000 0.00002 0.00002 2.78596 R22 2.79022 0.00002 0.00000 0.00002 0.00002 2.79024 A1 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A2 2.09367 0.00000 0.00000 0.00001 0.00001 2.09368 A3 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A4 2.10101 0.00000 0.00000 0.00001 0.00001 2.10102 A5 2.11813 0.00000 0.00000 0.00000 0.00000 2.11812 A6 2.06372 0.00000 0.00000 0.00000 0.00000 2.06371 A7 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A8 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A9 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A10 2.11671 0.00000 0.00000 0.00000 0.00000 2.11671 A11 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 A12 2.10545 0.00000 0.00000 0.00000 0.00000 2.10545 A13 2.09810 0.00000 0.00000 0.00001 0.00001 2.09811 A14 2.08547 0.00000 0.00000 -0.00001 -0.00001 2.08546 A15 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A16 2.09163 0.00000 0.00000 0.00003 0.00003 2.09167 A17 2.15307 0.00000 0.00000 0.00001 0.00001 2.15308 A18 1.54192 0.00000 0.00000 0.00002 0.00002 1.54194 A19 2.01460 0.00000 0.00000 -0.00004 -0.00004 2.01456 A20 2.13737 0.00000 0.00000 -0.00007 -0.00007 2.13731 A21 1.98916 0.00000 0.00000 -0.00001 -0.00001 1.98915 A22 2.11136 0.00000 0.00000 -0.00001 -0.00001 2.11135 A23 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A24 1.90963 0.00000 0.00000 -0.00001 -0.00001 1.90962 A25 1.72114 0.00001 0.00000 0.00002 0.00002 1.72116 A26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 A27 2.11316 0.00000 0.00000 0.00001 0.00001 2.11317 A28 2.09275 0.00000 0.00000 -0.00003 -0.00003 2.09272 A29 1.18808 0.00000 0.00000 0.00001 0.00001 1.18809 A30 1.08772 0.00000 0.00000 0.00001 0.00001 1.08774 A31 2.05990 0.00000 0.00000 -0.00011 -0.00011 2.05979 A32 2.11328 0.00000 0.00000 0.00005 0.00005 2.11333 A33 1.12944 0.00000 0.00000 0.00001 0.00001 1.12946 A34 0.85902 0.00000 0.00000 0.00001 0.00001 0.85903 A35 2.45887 0.00000 0.00000 -0.00010 -0.00010 2.45877 A36 1.73569 0.00000 0.00000 0.00005 0.00005 1.73574 A37 1.91717 0.00000 0.00000 -0.00004 -0.00004 1.91713 A38 1.86927 0.00000 0.00000 0.00007 0.00007 1.86935 A39 2.36202 0.00000 0.00000 -0.00004 -0.00004 2.36198 A40 1.54851 0.00000 0.00000 0.00008 0.00008 1.54859 A41 2.06325 0.00000 0.00000 0.00003 0.00003 2.06328 D1 3.12182 0.00000 0.00000 0.00001 0.00001 3.12182 D2 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D3 -0.01012 0.00000 0.00000 0.00000 0.00000 -0.01012 D4 3.10334 0.00000 0.00000 -0.00001 -0.00001 3.10334 D5 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D6 -3.13247 0.00000 0.00000 -0.00001 -0.00001 -3.13248 D7 3.12475 0.00000 0.00000 0.00000 0.00000 3.12476 D8 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D9 0.06384 0.00000 0.00000 0.00001 0.00001 0.06385 D10 3.01630 0.00000 0.00000 -0.00010 -0.00010 3.01620 D11 -3.10530 0.00000 0.00000 0.00000 0.00000 -3.10530 D12 -0.15284 0.00000 0.00000 -0.00011 -0.00011 -0.15294 D13 -3.03223 0.00000 0.00000 0.00004 0.00004 -3.03219 D14 0.13089 0.00000 0.00000 0.00005 0.00005 0.13094 D15 -0.02613 0.00000 0.00000 0.00001 0.00001 -0.02612 D16 3.13699 0.00000 0.00000 0.00001 0.00001 3.13700 D17 0.05669 0.00000 0.00000 -0.00001 -0.00001 0.05668 D18 -2.84101 0.00000 0.00000 -0.00004 -0.00004 -2.84105 D19 2.27409 0.00000 0.00000 -0.00006 -0.00006 2.27403 D20 -2.94563 0.00000 0.00000 0.00003 0.00003 -2.94560 D21 0.43985 0.00000 0.00000 0.00000 0.00000 0.43985 D22 -0.72823 0.00000 0.00000 -0.00002 -0.00002 -0.72825 D23 -0.02694 0.00000 0.00000 -0.00001 -0.00001 -0.02695 D24 -2.98169 0.00000 0.00000 0.00009 0.00009 -2.98160 D25 2.97819 0.00000 0.00000 -0.00005 -0.00005 2.97815 D26 0.02344 0.00000 0.00000 0.00005 0.00005 0.02350 D27 0.04406 0.00000 0.00000 0.00000 0.00000 0.04406 D28 -3.11402 0.00000 0.00000 0.00000 0.00000 -3.11402 D29 -3.11960 0.00000 0.00000 -0.00001 -0.00001 -3.11961 D30 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D31 0.86158 0.00000 0.00000 0.00000 0.00000 0.86157 D32 1.34224 0.00000 0.00000 -0.00001 -0.00001 1.34224 D33 -0.91089 0.00000 0.00000 0.00001 0.00001 -0.91089 D34 2.56019 0.00000 0.00000 0.00008 0.00008 2.56027 D35 3.04086 0.00000 0.00000 0.00003 0.00003 3.04089 D36 -2.76166 0.00000 0.00000 0.00002 0.00002 -2.76163 D37 1.26839 0.00000 0.00000 0.00004 0.00004 1.26843 D38 -1.54371 0.00000 0.00000 0.00011 0.00011 -1.54360 D39 2.62655 0.00000 0.00000 -0.00001 -0.00001 2.62655 D40 -0.70750 0.00000 0.00000 -0.00011 -0.00011 -0.70761 D41 0.00733 0.00000 0.00000 0.00004 0.00004 0.00737 D42 2.95646 0.00000 0.00000 -0.00006 -0.00006 2.95640 D43 -2.04755 0.00000 0.00000 0.00004 0.00004 -2.04751 D44 0.90158 0.00000 0.00000 -0.00006 -0.00006 0.90152 D45 -3.03750 0.00000 0.00000 0.00000 0.00000 -3.03750 D46 2.81408 0.00000 0.00000 -0.00001 -0.00001 2.81407 D47 -1.06264 0.00000 0.00000 -0.00010 -0.00010 -1.06274 D48 1.19868 0.00000 0.00000 -0.00004 -0.00004 1.19864 D49 -0.86445 0.00000 0.00000 0.00001 0.00001 -0.86444 D50 -1.29606 0.00000 0.00000 0.00000 0.00000 -1.29606 D51 1.11041 0.00000 0.00000 -0.00009 -0.00009 1.11032 D52 -2.91146 0.00000 0.00000 -0.00003 -0.00003 -2.91149 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-2.208181D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3702 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4272 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0864 -DE/DX = 0.0 ! ! R5 R(2,16) 1.4277 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4405 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3848 -DE/DX = 0.0 ! ! R8 R(3,16) 1.4585 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3652 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0866 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0861 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,12) 1.082 -DE/DX = 0.0 ! ! R14 R(10,17) 2.7741 -DE/DX = 0.0 ! ! R15 R(12,17) 2.6453 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(13,15) 1.088 -DE/DX = 0.0 ! ! R18 R(13,16) 1.4063 -DE/DX = 0.0 ! ! R19 R(13,17) 2.3133 -DE/DX = 0.0 ! ! R20 R(14,17) 2.5112 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4743 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4765 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.6732 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.9585 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.366 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.3792 -DE/DX = 0.0 ! ! A5 A(1,2,16) 121.3597 -DE/DX = 0.0 ! ! A6 A(7,2,16) 118.2422 -DE/DX = 0.0 ! ! A7 A(4,3,10) 120.3084 -DE/DX = 0.0 ! ! A8 A(4,3,16) 118.2341 -DE/DX = 0.0 ! ! A9 A(10,3,16) 120.9904 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.2786 -DE/DX = 0.0 ! ! A11 A(3,4,8) 118.0766 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.6332 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.2122 -DE/DX = 0.0 ! ! A14 A(1,5,9) 119.4886 -DE/DX = 0.0 ! ! A15 A(4,5,9) 120.2925 -DE/DX = 0.0 ! ! A16 A(3,10,11) 119.8417 -DE/DX = 0.0 ! ! A17 A(3,10,12) 123.3621 -DE/DX = 0.0 ! ! A18 A(3,10,17) 88.3453 -DE/DX = 0.0 ! ! A19 A(11,10,12) 115.4281 -DE/DX = 0.0 ! ! A20 A(11,10,17) 122.4625 -DE/DX = 0.0 ! ! A21 A(14,13,15) 113.9703 -DE/DX = 0.0 ! ! A22 A(14,13,16) 120.9718 -DE/DX = 0.0 ! ! A23 A(15,13,16) 118.5859 -DE/DX = 0.0 ! ! A24 A(15,13,17) 109.4138 -DE/DX = 0.0 ! ! A25 A(16,13,17) 98.6138 -DE/DX = 0.0 ! ! A26 A(2,16,3) 118.1245 -DE/DX = 0.0 ! ! A27 A(2,16,13) 121.0754 -DE/DX = 0.0 ! ! A28 A(3,16,13) 119.9058 -DE/DX = 0.0 ! ! A29 A(10,17,13) 68.0719 -DE/DX = 0.0 ! ! A30 A(10,17,14) 62.3218 -DE/DX = 0.0 ! ! A31 A(10,17,18) 118.0236 -DE/DX = 0.0 ! ! A32 A(10,17,19) 121.082 -DE/DX = 0.0 ! ! A33 A(12,17,13) 64.7124 -DE/DX = 0.0 ! ! A34 A(12,17,14) 49.218 -DE/DX = 0.0 ! ! A35 A(12,17,18) 140.8827 -DE/DX = 0.0 ! ! A36 A(12,17,19) 99.4477 -DE/DX = 0.0 ! ! A37 A(13,17,18) 109.8458 -DE/DX = 0.0 ! ! A38 A(13,17,19) 107.1015 -DE/DX = 0.0 ! ! A39 A(14,17,18) 135.3339 -DE/DX = 0.0 ! ! A40 A(14,17,19) 88.7232 -DE/DX = 0.0 ! ! A41 A(18,17,19) 118.2154 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) 178.8669 -DE/DX = 0.0 ! ! D2 D(5,1,2,16) -2.7448 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) -0.5799 -DE/DX = 0.0 ! ! D4 D(6,1,2,16) 177.8084 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.415 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -179.4775 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 179.0351 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) -0.0275 -DE/DX = 0.0 ! ! D9 D(1,2,16,3) 3.6576 -DE/DX = 0.0 ! ! D10 D(1,2,16,13) 172.8212 -DE/DX = 0.0 ! ! D11 D(7,2,16,3) -177.9207 -DE/DX = 0.0 ! ! D12 D(7,2,16,13) -8.7571 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) -173.7341 -DE/DX = 0.0 ! ! D14 D(10,3,4,8) 7.4993 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) -1.4972 -DE/DX = 0.0 ! ! D16 D(16,3,4,8) 179.7361 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) 3.2479 -DE/DX = 0.0 ! ! D18 D(4,3,10,12) -162.778 -DE/DX = 0.0 ! ! D19 D(4,3,10,17) 130.296 -DE/DX = 0.0 ! ! D20 D(16,3,10,11) -168.7723 -DE/DX = 0.0 ! ! D21 D(16,3,10,12) 25.2018 -DE/DX = 0.0 ! ! D22 D(16,3,10,17) -41.7242 -DE/DX = 0.0 ! ! D23 D(4,3,16,2) -1.5437 -DE/DX = 0.0 ! ! D24 D(4,3,16,13) -170.8382 -DE/DX = 0.0 ! ! D25 D(10,3,16,2) 170.6379 -DE/DX = 0.0 ! ! D26 D(10,3,16,13) 1.3433 -DE/DX = 0.0 ! ! D27 D(3,4,5,1) 2.5247 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) -178.4204 -DE/DX = 0.0 ! ! D29 D(8,4,5,1) -178.74 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) 0.315 -DE/DX = 0.0 ! ! D31 D(3,10,17,13) 49.3648 -DE/DX = 0.0 ! ! D32 D(3,10,17,14) 76.9048 -DE/DX = 0.0 ! ! D33 D(3,10,17,18) -52.1904 -DE/DX = 0.0 ! ! D34 D(3,10,17,19) 146.6881 -DE/DX = 0.0 ! ! D35 D(11,10,17,13) 174.2287 -DE/DX = 0.0 ! ! D36 D(11,10,17,14) -158.2313 -DE/DX = 0.0 ! ! D37 D(11,10,17,18) 72.6735 -DE/DX = 0.0 ! ! D38 D(11,10,17,19) -88.4479 -DE/DX = 0.0 ! ! D39 D(14,13,16,2) 150.4903 -DE/DX = 0.0 ! ! D40 D(14,13,16,3) -40.5369 -DE/DX = 0.0 ! ! D41 D(15,13,16,2) 0.4198 -DE/DX = 0.0 ! ! D42 D(15,13,16,3) 169.3925 -DE/DX = 0.0 ! ! D43 D(17,13,16,2) -117.3159 -DE/DX = 0.0 ! ! D44 D(17,13,16,3) 51.6569 -DE/DX = 0.0 ! ! D45 D(15,13,17,10) -174.0358 -DE/DX = 0.0 ! ! D46 D(15,13,17,12) 161.2349 -DE/DX = 0.0 ! ! D47 D(15,13,17,18) -60.8846 -DE/DX = 0.0 ! ! D48 D(15,13,17,19) 68.6793 -DE/DX = 0.0 ! ! D49 D(16,13,17,10) -49.5296 -DE/DX = 0.0 ! ! D50 D(16,13,17,12) -74.2589 -DE/DX = 0.0 ! ! D51 D(16,13,17,18) 63.6216 -DE/DX = 0.0 ! ! D52 D(16,13,17,19) -166.8145 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.843162 -0.701919 0.466137 2 6 0 -1.736333 -1.360431 -0.001605 3 6 0 -0.727008 0.799642 -0.667875 4 6 0 -1.892945 1.445784 -0.121906 5 6 0 -2.924986 0.721450 0.401437 6 1 0 -3.665728 -1.263655 0.899704 7 1 0 -1.671213 -2.442720 0.066726 8 1 0 -1.939353 2.530888 -0.155873 9 1 0 -3.807738 1.224246 0.785632 10 6 0 0.362477 1.551425 -1.074847 11 1 0 0.359247 2.628677 -0.933277 12 1 0 1.138300 1.170727 -1.725943 13 6 0 0.536439 -1.314038 -0.961301 14 1 0 1.137992 -0.978717 -1.800828 15 1 0 0.623264 -2.378264 -0.752443 16 6 0 -0.658495 -0.656397 -0.618784 17 16 0 1.983119 -0.140730 0.410419 18 8 0 1.631805 -0.372612 1.823303 19 8 0 3.355389 -0.462318 -0.029549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370216 0.000000 3 C 2.831744 2.475594 0.000000 4 C 2.421020 2.813155 1.440483 0.000000 5 C 1.427186 2.430960 2.445536 1.365158 0.000000 6 H 1.086344 2.131734 3.917981 3.395219 2.176605 7 H 2.136208 1.086398 3.456020 3.899387 3.419934 8 H 3.413914 3.899664 2.174659 1.086627 2.134510 9 H 2.177750 3.404558 3.432764 2.130525 1.086122 10 C 4.210501 3.746432 1.384841 2.450752 3.698065 11 H 4.827696 4.601352 2.143772 2.670192 4.025563 12 H 4.915695 4.200430 2.176370 3.440499 4.608458 13 C 3.719405 2.467521 2.479927 3.771354 4.240486 14 H 4.589699 3.412426 2.815026 4.228897 4.924259 15 H 4.038710 2.677207 3.453906 4.620847 4.850746 16 C 2.439651 1.427694 1.458476 2.487955 2.841882 17 S 4.859118 3.935956 3.064606 4.221880 4.983264 18 O 4.687822 3.956061 3.625485 4.417495 4.897245 19 O 6.222954 5.170398 4.320413 5.585194 6.405479 6 7 8 9 10 6 H 0.000000 7 H 2.462141 0.000000 8 H 4.300369 4.985803 0.000000 9 H 2.494560 4.304441 2.466700 0.000000 10 C 5.296222 4.625180 2.665011 4.578114 0.000000 11 H 5.891561 5.553543 2.428472 4.721317 1.086519 12 H 5.991571 4.915692 3.713099 5.547447 1.082015 13 C 4.596095 2.684118 4.643459 5.326024 2.872984 14 H 5.518133 3.677322 4.949067 6.000256 2.744102 15 H 4.729418 2.437174 5.569800 5.914181 3.951507 16 C 3.423160 2.164827 3.466074 3.927714 2.474845 17 S 5.780124 4.332600 4.779541 5.961373 2.774146 18 O 5.450766 4.275610 5.010051 5.763275 3.703024 19 O 7.127534 5.403517 6.083546 7.404013 3.755706 11 12 13 14 15 11 H 0.000000 12 H 1.833265 0.000000 13 C 3.946794 2.668515 0.000000 14 H 3.791092 2.150749 1.085869 0.000000 15 H 5.017156 3.715952 1.087997 1.822851 0.000000 16 C 3.453464 2.791532 1.406298 2.174507 2.150720 17 S 3.480244 2.645313 2.313255 2.511190 2.864962 18 O 4.269177 3.901613 3.136898 3.707498 3.416762 19 O 4.398618 3.234204 3.088700 2.884606 3.414371 16 17 18 19 16 C 0.000000 17 S 2.881544 0.000000 18 O 3.360029 1.474256 0.000000 19 O 4.061542 1.476521 2.532163 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 -2.792275 -1.055366 0.270305 2 6 0 -1.643738 -1.426275 -0.378372 3 6 0 -0.890492 0.931814 -0.402831 4 6 0 -2.093274 1.262065 0.317752 5 6 0 -3.022811 0.309002 0.619894 6 1 0 -3.534069 -1.804854 0.531364 7 1 0 -1.464771 -2.468850 -0.625897 8 1 0 -2.252519 2.299565 0.598807 9 1 0 -3.936061 0.580313 1.141456 10 6 0 0.098104 1.884095 -0.586199 11 1 0 -0.010191 2.868726 -0.139773 12 1 0 0.881517 1.793472 -1.327016 13 6 0 0.570703 -0.856797 -1.306058 14 1 0 1.099437 -0.231237 -2.018959 15 1 0 0.775172 -1.919938 -1.414041 16 6 0 -0.670462 -0.460662 -0.776661 17 16 0 1.944161 0.027888 0.331653 18 8 0 1.677092 -0.635416 1.620890 19 8 0 3.322954 -0.000916 -0.195809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9616665 0.6432193 0.5967368 ********************************************************************** 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) (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) (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) (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) (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) (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 -- -89.03984 -19.15227 -19.15213 -10.23185 -10.23094 Alpha occ. eigenvalues -- -10.22874 -10.22417 -10.21596 -10.21470 -10.21232 Alpha occ. eigenvalues -- -10.21181 -8.07743 -6.04139 -6.04079 -6.03691 Alpha occ. eigenvalues -- -1.08126 -0.98938 -0.88536 -0.80794 -0.79308 Alpha occ. eigenvalues -- -0.72091 -0.68481 -0.61760 -0.60283 -0.58953 Alpha occ. eigenvalues -- -0.52628 -0.50831 -0.48665 -0.45353 -0.44859 Alpha occ. eigenvalues -- -0.44487 -0.43999 -0.43631 -0.43080 -0.42016 Alpha occ. eigenvalues -- -0.38467 -0.37569 -0.35967 -0.31699 -0.31434 Alpha occ. eigenvalues -- -0.30063 -0.29883 -0.26454 -0.22263 Alpha virt. eigenvalues -- -0.10851 -0.04960 -0.00110 0.02146 0.07544 Alpha virt. eigenvalues -- 0.08160 0.09455 0.10565 0.11942 0.13712 Alpha virt. eigenvalues -- 0.14688 0.15312 0.16145 0.18428 0.20226 Alpha virt. eigenvalues -- 0.23507 0.25588 0.29689 0.30922 0.32486 Alpha virt. eigenvalues -- 0.32749 0.35881 0.39063 0.41594 0.45664 Alpha virt. eigenvalues -- 0.46996 0.47440 0.48591 0.50313 0.51743 Alpha virt. eigenvalues -- 0.55113 0.55594 0.57020 0.58057 0.58219 Alpha virt. eigenvalues -- 0.60185 0.61463 0.61757 0.62351 0.64363 Alpha virt. eigenvalues -- 0.66452 0.66551 0.69676 0.71124 0.76479 Alpha virt. eigenvalues -- 0.79315 0.80604 0.81015 0.81240 0.82108 Alpha virt. eigenvalues -- 0.83087 0.83484 0.85048 0.87544 0.89610 Alpha virt. eigenvalues -- 0.91730 0.92740 0.94211 0.96036 0.97770 Alpha virt. eigenvalues -- 0.98910 1.01538 1.03053 1.04023 1.05437 Alpha virt. eigenvalues -- 1.07356 1.08345 1.09776 1.13587 1.15796 Alpha virt. eigenvalues -- 1.18302 1.19967 1.21526 1.24102 1.27867 Alpha virt. eigenvalues -- 1.32759 1.38631 1.41554 1.43082 1.44989 Alpha virt. eigenvalues -- 1.45638 1.46465 1.48761 1.50269 1.55486 Alpha virt. eigenvalues -- 1.67327 1.73411 1.77776 1.79123 1.80005 Alpha virt. eigenvalues -- 1.80818 1.81455 1.82114 1.84084 1.89119 Alpha virt. eigenvalues -- 1.89625 1.91219 1.91790 1.93970 1.94708 Alpha virt. eigenvalues -- 1.96357 2.01869 2.03145 2.04438 2.06500 Alpha virt. eigenvalues -- 2.08707 2.12202 2.16599 2.19912 2.22611 Alpha virt. eigenvalues -- 2.25554 2.26309 2.28557 2.30875 2.32777 Alpha virt. eigenvalues -- 2.36432 2.48401 2.52527 2.58067 2.61471 Alpha virt. eigenvalues -- 2.63341 2.69390 2.70415 2.74951 2.78552 Alpha virt. eigenvalues -- 2.79915 2.81969 2.93224 3.11190 3.36597 Alpha virt. eigenvalues -- 3.71169 3.76114 3.94941 4.06741 4.10895 Alpha virt. eigenvalues -- 4.15019 4.18444 4.23499 4.35960 4.38978 Alpha virt. eigenvalues -- 4.70310 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881667 0.553949 -0.037081 -0.026103 0.480708 0.358155 2 C 0.553949 4.978360 -0.016309 -0.057145 -0.026166 -0.036738 3 C -0.037081 -0.016309 4.674064 0.447389 -0.016161 0.000819 4 C -0.026103 -0.057145 0.447389 4.998467 0.560790 0.004367 5 C 0.480708 -0.026166 -0.016161 0.560790 4.878688 -0.041152 6 H 0.358155 -0.036738 0.000819 0.004367 -0.041152 0.574651 7 H -0.042281 0.356470 0.004971 0.000425 0.004468 -0.005620 8 H 0.004573 0.000397 -0.041137 0.356731 -0.041991 -0.000177 9 H -0.040929 0.004279 0.003549 -0.036729 0.359016 -0.004741 10 C -0.000242 0.011423 0.479431 -0.076582 0.008074 0.000009 11 H 0.000020 -0.000186 -0.022473 -0.006399 0.000145 0.000000 12 H 0.000006 -0.000130 -0.016882 0.004384 -0.000205 0.000000 13 C 0.007679 -0.075222 -0.072360 0.011358 -0.000323 -0.000203 14 H -0.000192 0.003237 -0.004713 -0.000055 0.000004 0.000002 15 H 0.000181 -0.004166 0.003452 -0.000172 0.000017 -0.000013 16 C -0.017252 0.465972 0.457101 -0.018963 -0.037690 0.003726 17 S 0.000252 -0.000667 -0.026379 -0.001896 0.000038 -0.000002 18 O -0.000042 0.000815 0.002285 0.000114 -0.000006 0.000000 19 O 0.000000 0.000001 0.000624 0.000001 0.000000 0.000000 7 8 9 10 11 12 1 C -0.042281 0.004573 -0.040929 -0.000242 0.000020 0.000006 2 C 0.356470 0.000397 0.004279 0.011423 -0.000186 -0.000130 3 C 0.004971 -0.041137 0.003549 0.479431 -0.022473 -0.016882 4 C 0.000425 0.356731 -0.036729 -0.076582 -0.006399 0.004384 5 C 0.004468 -0.041991 0.359016 0.008074 0.000145 -0.000205 6 H -0.005620 -0.000177 -0.004741 0.000009 0.000000 0.000000 7 H 0.579857 0.000016 -0.000171 -0.000165 0.000002 -0.000005 8 H 0.000016 0.583298 -0.005617 -0.009370 0.006427 0.000027 9 H -0.000171 -0.005617 0.575961 -0.000210 -0.000013 0.000002 10 C -0.000165 -0.009370 -0.000210 5.379307 0.357031 0.344049 11 H 0.000002 0.006427 -0.000013 0.357031 0.520201 -0.035445 12 H -0.000005 0.000027 0.000002 0.344049 -0.035445 0.530196 13 C -0.009793 -0.000151 0.000008 -0.050311 0.000501 0.007016 14 H 0.000031 -0.000003 0.000000 0.001081 -0.000119 0.006507 15 H 0.006207 0.000002 0.000000 0.000709 -0.000001 -0.000144 16 C -0.038445 0.004797 0.000791 -0.067485 0.004090 -0.009762 17 S 0.000048 0.000009 0.000001 0.078425 0.001049 -0.022415 18 O -0.000004 0.000000 0.000000 -0.005770 -0.000071 0.000456 19 O 0.000001 0.000000 0.000000 -0.004869 -0.000027 0.002596 13 14 15 16 17 18 1 C 0.007679 -0.000192 0.000181 -0.017252 0.000252 -0.000042 2 C -0.075222 0.003237 -0.004166 0.465972 -0.000667 0.000815 3 C -0.072360 -0.004713 0.003452 0.457101 -0.026379 0.002285 4 C 0.011358 -0.000055 -0.000172 -0.018963 -0.001896 0.000114 5 C -0.000323 0.000004 0.000017 -0.037690 0.000038 -0.000006 6 H -0.000203 0.000002 -0.000013 0.003726 -0.000002 0.000000 7 H -0.009793 0.000031 0.006207 -0.038445 0.000048 -0.000004 8 H -0.000151 -0.000003 0.000002 0.004797 0.000009 0.000000 9 H 0.000008 0.000000 0.000000 0.000791 0.000001 0.000000 10 C -0.050311 0.001081 0.000709 -0.067485 0.078425 -0.005770 11 H 0.000501 -0.000119 -0.000001 0.004090 0.001049 -0.000071 12 H 0.007016 0.006507 -0.000144 -0.009762 -0.022415 0.000456 13 C 5.642451 0.344194 0.354778 0.400680 0.036661 -0.017008 14 H 0.344194 0.528281 -0.031081 -0.021656 -0.032957 0.001107 15 H 0.354778 -0.031081 0.507722 -0.024609 -0.000231 -0.000496 16 C 0.400680 -0.021656 -0.024609 4.745190 -0.041939 0.003343 17 S 0.036661 -0.032957 -0.000231 -0.041939 14.647643 0.274772 18 O -0.017008 0.001107 -0.000496 0.003343 0.274772 8.256547 19 O -0.015063 0.004320 0.000039 0.001679 0.248457 -0.039492 19 1 C 0.000000 2 C 0.000001 3 C 0.000624 4 C 0.000001 5 C 0.000000 6 H 0.000000 7 H 0.000001 8 H 0.000000 9 H 0.000000 10 C -0.004869 11 H -0.000027 12 H 0.002596 13 C -0.015063 14 H 0.004320 15 H 0.000039 16 C 0.001679 17 S 0.248457 18 O -0.039492 19 O 8.288358 Mulliken charges: 1 1 C -0.123068 2 C -0.158173 3 C 0.179810 4 C -0.159983 5 C -0.128253 6 H 0.146918 7 H 0.143987 8 H 0.142168 9 H 0.144804 10 C -0.444534 11 H 0.175267 12 H 0.189748 13 C -0.564892 14 H 0.202009 15 H 0.187805 16 C 0.190431 17 S 0.839130 18 O -0.476550 19 O -0.486624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023850 2 C -0.014186 3 C 0.179810 4 C -0.017815 5 C 0.016551 10 C -0.079519 13 C -0.175078 16 C 0.190431 17 S 0.839130 18 O -0.476550 19 O -0.486624 Electronic spatial extent (au): = 1985.3683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7774 Y= 1.1302 Z= -2.0805 Tot= 5.3319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.5926 YY= -61.6432 ZZ= -73.5398 XY= 2.5083 XZ= -6.0581 YZ= 3.1251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6674 YY= 9.2820 ZZ= -2.6146 XY= 2.5083 XZ= -6.0581 YZ= 3.1251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.1540 YYY= 0.4604 ZZZ= -2.0724 XYY= 2.2643 XXY= -1.1799 XXZ= 13.8043 XZZ= 7.7430 YZZ= 2.9617 YYZ= 0.1627 XYZ= 1.7702 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1829.6346 YYYY= -465.1179 ZZZZ= -330.0531 XXXY= 16.6336 XXXZ= -30.9996 YYYX= 0.5408 YYYZ= 9.2806 ZZZX= -10.7227 ZZZY= 0.0618 XXYY= -351.7471 XXZZ= -349.2300 YYZZ= -141.6425 XXYZ= 8.0714 YYXZ= -8.1717 ZZXY= 4.0511 N-N= 6.809972242690D+02 E-N=-3.378157514158D+03 KE= 8.524615662493D+02 1\1\GINC-CX1-1-10-1\FTS\RB3LYP\6-31G(d)\C8H8O2S1\SCAN-USER-1\24-Nov-20 16\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine\\Title Card Required\\0,1\C,-2.8431624876,-0.7 019187843,0.4661366323\C,-1.7363325402,-1.3604305794,-0.0016046477\C,- 0.7270083575,0.799641551,-0.6678752922\C,-1.8929450182,1.4457844624,-0 .1219062914\C,-2.9249856496,0.7214498576,0.4014373213\H,-3.6657282979, -1.2636545552,0.899704465\H,-1.6712131477,-2.4427203685,0.066726363\H, -1.9393526042,2.53088808,-0.15587265\H,-3.8077382077,1.2242461198,0.78 56323706\C,0.3624771249,1.5514253118,-1.0748471449\H,0.3592465297,2.62 86766573,-0.9332773396\H,1.138299523,1.1707271628,-1.7259428899\C,0.53 64386684,-1.3140379625,-0.9613009224\H,1.1379918359,-0.9787174941,-1.8 008283891\H,0.6232639527,-2.3782636087,-0.7524430203\C,-0.6584947153,- 0.6563968588,-0.6187844871\S,1.9831188216,-0.140730376,0.4104190926\O, 1.6318047198,-0.3726117637,1.8233025983\O,3.3553888498,-0.4623178515,- 0.0295487684\\Version=ES64L-G09RevD.01\State=1-A\HF=-858.1910972\RMSD= 6.572e-09\RMSF=5.191e-06\Dipole=-1.8108486,0.3806183,-0.9881677\Quadru pole=-4.3199804,7.2172282,-2.8972478,1.7375897,-4.9553243,0.0510447\PG =C01 [X(C8H8O2S1)]\\@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 53 minutes 32.3 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 14:38:47 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8431624876,-0.7019187843,0.4661366323 C,0,-1.7363325402,-1.3604305794,-0.0016046477 C,0,-0.7270083575,0.799641551,-0.6678752922 C,0,-1.8929450182,1.4457844624,-0.1219062914 C,0,-2.9249856496,0.7214498576,0.4014373213 H,0,-3.6657282979,-1.2636545552,0.899704465 H,0,-1.6712131477,-2.4427203685,0.066726363 H,0,-1.9393526042,2.53088808,-0.15587265 H,0,-3.8077382077,1.2242461198,0.7856323706 C,0,0.3624771249,1.5514253118,-1.0748471449 H,0,0.3592465297,2.6286766573,-0.9332773396 H,0,1.138299523,1.1707271628,-1.7259428899 C,0,0.5364386684,-1.3140379625,-0.9613009224 H,0,1.1379918359,-0.9787174941,-1.8008283891 H,0,0.6232639527,-2.3782636087,-0.7524430203 C,0,-0.6584947153,-0.6563968588,-0.6187844871 S,0,1.9831188216,-0.140730376,0.4104190926 O,0,1.6318047198,-0.3726117637,1.8233025983 O,0,3.3553888498,-0.4623178515,-0.0295487684 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3702 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4272 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0864 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.4277 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4405 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3848 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.4585 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3652 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0866 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0861 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0865 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.082 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.7741 calculate D2E/DX2 analytically ! ! R15 R(12,17) 2.6453 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.088 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.4063 calculate D2E/DX2 analytically ! ! R19 R(13,17) 2.3133 calculate D2E/DX2 analytically ! ! R20 R(14,17) 2.5112 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4743 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4765 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.6732 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.9585 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 119.366 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.3792 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 121.3597 calculate D2E/DX2 analytically ! ! A6 A(7,2,16) 118.2422 calculate D2E/DX2 analytically ! ! A7 A(4,3,10) 120.3084 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 118.2341 calculate D2E/DX2 analytically ! ! A9 A(10,3,16) 120.9904 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.2786 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 118.0766 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.6332 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.2122 calculate D2E/DX2 analytically ! ! A14 A(1,5,9) 119.4886 calculate D2E/DX2 analytically ! ! A15 A(4,5,9) 120.2925 calculate D2E/DX2 analytically ! ! A16 A(3,10,11) 119.8417 calculate D2E/DX2 analytically ! ! A17 A(3,10,12) 123.3621 calculate D2E/DX2 analytically ! ! A18 A(3,10,17) 88.3453 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 115.4281 calculate D2E/DX2 analytically ! ! A20 A(11,10,17) 122.4625 calculate D2E/DX2 analytically ! ! A21 A(14,13,15) 113.9703 calculate D2E/DX2 analytically ! ! A22 A(14,13,16) 120.9718 calculate D2E/DX2 analytically ! ! A23 A(15,13,16) 118.5859 calculate D2E/DX2 analytically ! ! A24 A(15,13,17) 109.4138 calculate D2E/DX2 analytically ! ! A25 A(16,13,17) 98.6138 calculate D2E/DX2 analytically ! ! A26 A(2,16,3) 118.1245 calculate D2E/DX2 analytically ! ! A27 A(2,16,13) 121.0754 calculate D2E/DX2 analytically ! ! A28 A(3,16,13) 119.9058 calculate D2E/DX2 analytically ! ! A29 A(10,17,13) 68.0719 calculate D2E/DX2 analytically ! ! A30 A(10,17,14) 62.3218 calculate D2E/DX2 analytically ! ! A31 A(10,17,18) 118.0236 calculate D2E/DX2 analytically ! ! A32 A(10,17,19) 121.082 calculate D2E/DX2 analytically ! ! A33 A(12,17,13) 64.7124 calculate D2E/DX2 analytically ! ! A34 A(12,17,14) 49.218 calculate D2E/DX2 analytically ! ! A35 A(12,17,18) 140.8827 calculate D2E/DX2 analytically ! ! A36 A(12,17,19) 99.4477 calculate D2E/DX2 analytically ! ! A37 A(13,17,18) 109.8458 calculate D2E/DX2 analytically ! ! A38 A(13,17,19) 107.1015 calculate D2E/DX2 analytically ! ! A39 A(14,17,18) 135.3339 calculate D2E/DX2 analytically ! ! A40 A(14,17,19) 88.7232 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 118.2154 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,7) 178.8669 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,16) -2.7448 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,7) -0.5799 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,16) 177.8084 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -0.415 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -179.4775 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) 179.0351 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,9) -0.0275 calculate D2E/DX2 analytically ! ! D9 D(1,2,16,3) 3.6576 calculate D2E/DX2 analytically ! ! D10 D(1,2,16,13) 172.8212 calculate D2E/DX2 analytically ! ! D11 D(7,2,16,3) -177.9207 calculate D2E/DX2 analytically ! ! D12 D(7,2,16,13) -8.7571 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) -173.7341 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,8) 7.4993 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) -1.4972 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,8) 179.7361 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,11) 3.2479 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,12) -162.778 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,17) 130.296 calculate D2E/DX2 analytically ! ! D20 D(16,3,10,11) -168.7723 calculate D2E/DX2 analytically ! ! D21 D(16,3,10,12) 25.2018 calculate D2E/DX2 analytically ! ! D22 D(16,3,10,17) -41.7242 calculate D2E/DX2 analytically ! ! D23 D(4,3,16,2) -1.5437 calculate D2E/DX2 analytically ! ! D24 D(4,3,16,13) -170.8382 calculate D2E/DX2 analytically ! ! D25 D(10,3,16,2) 170.6379 calculate D2E/DX2 analytically ! ! D26 D(10,3,16,13) 1.3433 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,1) 2.5247 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) -178.4204 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,1) -178.74 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) 0.315 calculate D2E/DX2 analytically ! ! D31 D(3,10,17,13) 49.3648 calculate D2E/DX2 analytically ! ! D32 D(3,10,17,14) 76.9048 calculate D2E/DX2 analytically ! ! D33 D(3,10,17,18) -52.1904 calculate D2E/DX2 analytically ! ! D34 D(3,10,17,19) 146.6881 calculate D2E/DX2 analytically ! ! D35 D(11,10,17,13) 174.2287 calculate D2E/DX2 analytically ! ! D36 D(11,10,17,14) -158.2313 calculate D2E/DX2 analytically ! ! D37 D(11,10,17,18) 72.6735 calculate D2E/DX2 analytically ! ! D38 D(11,10,17,19) -88.4479 calculate D2E/DX2 analytically ! ! D39 D(14,13,16,2) 150.4903 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,3) -40.5369 calculate D2E/DX2 analytically ! ! D41 D(15,13,16,2) 0.4198 calculate D2E/DX2 analytically ! ! D42 D(15,13,16,3) 169.3925 calculate D2E/DX2 analytically ! ! D43 D(17,13,16,2) -117.3159 calculate D2E/DX2 analytically ! ! D44 D(17,13,16,3) 51.6569 calculate D2E/DX2 analytically ! ! D45 D(15,13,17,10) -174.0358 calculate D2E/DX2 analytically ! ! D46 D(15,13,17,12) 161.2349 calculate D2E/DX2 analytically ! ! D47 D(15,13,17,18) -60.8846 calculate D2E/DX2 analytically ! ! D48 D(15,13,17,19) 68.6793 calculate D2E/DX2 analytically ! ! D49 D(16,13,17,10) -49.5296 calculate D2E/DX2 analytically ! ! D50 D(16,13,17,12) -74.2589 calculate D2E/DX2 analytically ! ! D51 D(16,13,17,18) 63.6216 calculate D2E/DX2 analytically ! ! D52 D(16,13,17,19) -166.8145 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.843162 -0.701919 0.466137 2 6 0 -1.736333 -1.360431 -0.001605 3 6 0 -0.727008 0.799642 -0.667875 4 6 0 -1.892945 1.445784 -0.121906 5 6 0 -2.924986 0.721450 0.401437 6 1 0 -3.665728 -1.263655 0.899704 7 1 0 -1.671213 -2.442720 0.066726 8 1 0 -1.939353 2.530888 -0.155873 9 1 0 -3.807738 1.224246 0.785632 10 6 0 0.362477 1.551425 -1.074847 11 1 0 0.359247 2.628677 -0.933277 12 1 0 1.138300 1.170727 -1.725943 13 6 0 0.536439 -1.314038 -0.961301 14 1 0 1.137992 -0.978717 -1.800828 15 1 0 0.623264 -2.378264 -0.752443 16 6 0 -0.658495 -0.656397 -0.618784 17 16 0 1.983119 -0.140730 0.410419 18 8 0 1.631805 -0.372612 1.823303 19 8 0 3.355389 -0.462318 -0.029549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370216 0.000000 3 C 2.831744 2.475594 0.000000 4 C 2.421020 2.813155 1.440483 0.000000 5 C 1.427186 2.430960 2.445536 1.365158 0.000000 6 H 1.086344 2.131734 3.917981 3.395219 2.176605 7 H 2.136208 1.086398 3.456020 3.899387 3.419934 8 H 3.413914 3.899664 2.174659 1.086627 2.134510 9 H 2.177750 3.404558 3.432764 2.130525 1.086122 10 C 4.210501 3.746432 1.384841 2.450752 3.698065 11 H 4.827696 4.601352 2.143772 2.670192 4.025563 12 H 4.915695 4.200430 2.176370 3.440499 4.608458 13 C 3.719405 2.467521 2.479927 3.771354 4.240486 14 H 4.589699 3.412426 2.815026 4.228897 4.924259 15 H 4.038710 2.677207 3.453906 4.620847 4.850746 16 C 2.439651 1.427694 1.458476 2.487955 2.841882 17 S 4.859118 3.935956 3.064606 4.221880 4.983264 18 O 4.687822 3.956061 3.625485 4.417495 4.897245 19 O 6.222954 5.170398 4.320413 5.585194 6.405479 6 7 8 9 10 6 H 0.000000 7 H 2.462141 0.000000 8 H 4.300369 4.985803 0.000000 9 H 2.494560 4.304441 2.466700 0.000000 10 C 5.296222 4.625180 2.665011 4.578114 0.000000 11 H 5.891561 5.553543 2.428472 4.721317 1.086519 12 H 5.991571 4.915692 3.713099 5.547447 1.082015 13 C 4.596095 2.684118 4.643459 5.326024 2.872984 14 H 5.518133 3.677322 4.949067 6.000256 2.744102 15 H 4.729418 2.437174 5.569800 5.914181 3.951507 16 C 3.423160 2.164827 3.466074 3.927714 2.474845 17 S 5.780124 4.332600 4.779541 5.961373 2.774146 18 O 5.450766 4.275610 5.010051 5.763275 3.703024 19 O 7.127534 5.403517 6.083546 7.404013 3.755706 11 12 13 14 15 11 H 0.000000 12 H 1.833265 0.000000 13 C 3.946794 2.668515 0.000000 14 H 3.791092 2.150749 1.085869 0.000000 15 H 5.017156 3.715952 1.087997 1.822851 0.000000 16 C 3.453464 2.791532 1.406298 2.174507 2.150720 17 S 3.480244 2.645313 2.313255 2.511190 2.864962 18 O 4.269177 3.901613 3.136898 3.707498 3.416762 19 O 4.398618 3.234204 3.088700 2.884606 3.414371 16 17 18 19 16 C 0.000000 17 S 2.881544 0.000000 18 O 3.360029 1.474256 0.000000 19 O 4.061542 1.476521 2.532163 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 -2.792275 -1.055366 0.270305 2 6 0 -1.643738 -1.426275 -0.378372 3 6 0 -0.890492 0.931814 -0.402831 4 6 0 -2.093274 1.262065 0.317752 5 6 0 -3.022811 0.309002 0.619894 6 1 0 -3.534069 -1.804854 0.531364 7 1 0 -1.464771 -2.468850 -0.625897 8 1 0 -2.252519 2.299565 0.598807 9 1 0 -3.936061 0.580313 1.141456 10 6 0 0.098104 1.884095 -0.586199 11 1 0 -0.010191 2.868726 -0.139773 12 1 0 0.881517 1.793472 -1.327016 13 6 0 0.570703 -0.856797 -1.306058 14 1 0 1.099437 -0.231237 -2.018959 15 1 0 0.775172 -1.919938 -1.414041 16 6 0 -0.670462 -0.460662 -0.776661 17 16 0 1.944161 0.027888 0.331653 18 8 0 1.677092 -0.635416 1.620890 19 8 0 3.322954 -0.000916 -0.195809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9616665 0.6432193 0.5967368 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.9972242690 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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. Keep R1 ints in memory in canonical form, NReq=151356049. 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(RB3LYP) = -858.191097205 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 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. Keep R1 ints in memory in canonical form, NReq=151239617. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 4.84D+02 1.57D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 7.45D+01 1.39D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 1.23D+00 1.61D-01. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 7.72D-03 1.45D-02. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 1.82D-05 6.24D-04. 54 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 2.48D-08 2.05D-05. 7 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 2.02D-11 5.29D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 1.55D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 349 with 60 vectors. Isotropic polarizability for W= 0.000000 121.53 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) (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) (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) (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) (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) (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 -- -89.03984 -19.15227 -19.15213 -10.23185 -10.23094 Alpha occ. eigenvalues -- -10.22874 -10.22417 -10.21596 -10.21470 -10.21232 Alpha occ. eigenvalues -- -10.21181 -8.07743 -6.04139 -6.04079 -6.03691 Alpha occ. eigenvalues -- -1.08126 -0.98938 -0.88536 -0.80794 -0.79308 Alpha occ. eigenvalues -- -0.72091 -0.68481 -0.61760 -0.60283 -0.58953 Alpha occ. eigenvalues -- -0.52628 -0.50831 -0.48665 -0.45353 -0.44859 Alpha occ. eigenvalues -- -0.44487 -0.43999 -0.43631 -0.43080 -0.42016 Alpha occ. eigenvalues -- -0.38467 -0.37569 -0.35967 -0.31699 -0.31434 Alpha occ. eigenvalues -- -0.30063 -0.29883 -0.26454 -0.22263 Alpha virt. eigenvalues -- -0.10851 -0.04960 -0.00110 0.02146 0.07544 Alpha virt. eigenvalues -- 0.08160 0.09455 0.10565 0.11942 0.13712 Alpha virt. eigenvalues -- 0.14688 0.15312 0.16145 0.18428 0.20226 Alpha virt. eigenvalues -- 0.23507 0.25588 0.29689 0.30922 0.32486 Alpha virt. eigenvalues -- 0.32749 0.35881 0.39063 0.41594 0.45664 Alpha virt. eigenvalues -- 0.46996 0.47440 0.48591 0.50313 0.51743 Alpha virt. eigenvalues -- 0.55113 0.55594 0.57020 0.58057 0.58219 Alpha virt. eigenvalues -- 0.60185 0.61463 0.61757 0.62351 0.64363 Alpha virt. eigenvalues -- 0.66452 0.66551 0.69676 0.71124 0.76479 Alpha virt. eigenvalues -- 0.79315 0.80604 0.81015 0.81240 0.82108 Alpha virt. eigenvalues -- 0.83087 0.83484 0.85048 0.87544 0.89610 Alpha virt. eigenvalues -- 0.91730 0.92740 0.94211 0.96036 0.97770 Alpha virt. eigenvalues -- 0.98910 1.01538 1.03053 1.04023 1.05437 Alpha virt. eigenvalues -- 1.07356 1.08345 1.09776 1.13587 1.15796 Alpha virt. eigenvalues -- 1.18302 1.19967 1.21526 1.24102 1.27867 Alpha virt. eigenvalues -- 1.32759 1.38631 1.41554 1.43082 1.44989 Alpha virt. eigenvalues -- 1.45638 1.46465 1.48761 1.50269 1.55486 Alpha virt. eigenvalues -- 1.67327 1.73411 1.77776 1.79123 1.80005 Alpha virt. eigenvalues -- 1.80818 1.81455 1.82114 1.84084 1.89119 Alpha virt. eigenvalues -- 1.89625 1.91219 1.91790 1.93970 1.94708 Alpha virt. eigenvalues -- 1.96357 2.01869 2.03145 2.04438 2.06500 Alpha virt. eigenvalues -- 2.08707 2.12202 2.16599 2.19912 2.22611 Alpha virt. eigenvalues -- 2.25554 2.26309 2.28557 2.30875 2.32777 Alpha virt. eigenvalues -- 2.36432 2.48401 2.52527 2.58067 2.61471 Alpha virt. eigenvalues -- 2.63341 2.69390 2.70415 2.74951 2.78552 Alpha virt. eigenvalues -- 2.79915 2.81969 2.93224 3.11190 3.36597 Alpha virt. eigenvalues -- 3.71169 3.76114 3.94941 4.06741 4.10895 Alpha virt. eigenvalues -- 4.15019 4.18444 4.23499 4.35960 4.38978 Alpha virt. eigenvalues -- 4.70310 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881667 0.553949 -0.037081 -0.026103 0.480708 0.358155 2 C 0.553949 4.978360 -0.016309 -0.057145 -0.026166 -0.036738 3 C -0.037081 -0.016309 4.674065 0.447389 -0.016161 0.000819 4 C -0.026103 -0.057145 0.447389 4.998467 0.560790 0.004367 5 C 0.480708 -0.026166 -0.016161 0.560790 4.878689 -0.041152 6 H 0.358155 -0.036738 0.000819 0.004367 -0.041152 0.574651 7 H -0.042281 0.356470 0.004971 0.000425 0.004468 -0.005620 8 H 0.004573 0.000397 -0.041137 0.356731 -0.041991 -0.000177 9 H -0.040929 0.004279 0.003549 -0.036729 0.359016 -0.004741 10 C -0.000242 0.011423 0.479431 -0.076582 0.008074 0.000009 11 H 0.000020 -0.000186 -0.022473 -0.006399 0.000145 0.000000 12 H 0.000006 -0.000130 -0.016882 0.004384 -0.000205 0.000000 13 C 0.007679 -0.075222 -0.072360 0.011358 -0.000323 -0.000203 14 H -0.000192 0.003237 -0.004713 -0.000055 0.000004 0.000002 15 H 0.000181 -0.004166 0.003452 -0.000172 0.000017 -0.000013 16 C -0.017252 0.465972 0.457101 -0.018963 -0.037690 0.003726 17 S 0.000252 -0.000667 -0.026379 -0.001896 0.000038 -0.000002 18 O -0.000042 0.000815 0.002285 0.000114 -0.000006 0.000000 19 O 0.000000 0.000001 0.000624 0.000001 0.000000 0.000000 7 8 9 10 11 12 1 C -0.042281 0.004573 -0.040929 -0.000242 0.000020 0.000006 2 C 0.356470 0.000397 0.004279 0.011423 -0.000186 -0.000130 3 C 0.004971 -0.041137 0.003549 0.479431 -0.022473 -0.016882 4 C 0.000425 0.356731 -0.036729 -0.076582 -0.006399 0.004384 5 C 0.004468 -0.041991 0.359016 0.008074 0.000145 -0.000205 6 H -0.005620 -0.000177 -0.004741 0.000009 0.000000 0.000000 7 H 0.579857 0.000016 -0.000171 -0.000165 0.000002 -0.000005 8 H 0.000016 0.583298 -0.005617 -0.009370 0.006427 0.000027 9 H -0.000171 -0.005617 0.575961 -0.000210 -0.000013 0.000002 10 C -0.000165 -0.009370 -0.000210 5.379307 0.357031 0.344049 11 H 0.000002 0.006427 -0.000013 0.357031 0.520201 -0.035445 12 H -0.000005 0.000027 0.000002 0.344049 -0.035445 0.530195 13 C -0.009793 -0.000151 0.000008 -0.050311 0.000501 0.007016 14 H 0.000031 -0.000003 0.000000 0.001081 -0.000119 0.006507 15 H 0.006207 0.000002 0.000000 0.000709 -0.000001 -0.000144 16 C -0.038445 0.004797 0.000791 -0.067485 0.004090 -0.009762 17 S 0.000048 0.000009 0.000001 0.078425 0.001049 -0.022415 18 O -0.000004 0.000000 0.000000 -0.005770 -0.000071 0.000456 19 O 0.000001 0.000000 0.000000 -0.004869 -0.000027 0.002596 13 14 15 16 17 18 1 C 0.007679 -0.000192 0.000181 -0.017252 0.000252 -0.000042 2 C -0.075222 0.003237 -0.004166 0.465972 -0.000667 0.000815 3 C -0.072360 -0.004713 0.003452 0.457101 -0.026379 0.002285 4 C 0.011358 -0.000055 -0.000172 -0.018963 -0.001896 0.000114 5 C -0.000323 0.000004 0.000017 -0.037690 0.000038 -0.000006 6 H -0.000203 0.000002 -0.000013 0.003726 -0.000002 0.000000 7 H -0.009793 0.000031 0.006207 -0.038445 0.000048 -0.000004 8 H -0.000151 -0.000003 0.000002 0.004797 0.000009 0.000000 9 H 0.000008 0.000000 0.000000 0.000791 0.000001 0.000000 10 C -0.050311 0.001081 0.000709 -0.067485 0.078425 -0.005770 11 H 0.000501 -0.000119 -0.000001 0.004090 0.001049 -0.000071 12 H 0.007016 0.006507 -0.000144 -0.009762 -0.022415 0.000456 13 C 5.642450 0.344194 0.354778 0.400680 0.036661 -0.017008 14 H 0.344194 0.528281 -0.031081 -0.021656 -0.032957 0.001107 15 H 0.354778 -0.031081 0.507722 -0.024609 -0.000231 -0.000496 16 C 0.400680 -0.021656 -0.024609 4.745189 -0.041939 0.003343 17 S 0.036661 -0.032957 -0.000231 -0.041939 14.647642 0.274773 18 O -0.017008 0.001107 -0.000496 0.003343 0.274773 8.256547 19 O -0.015063 0.004320 0.000039 0.001679 0.248457 -0.039492 19 1 C 0.000000 2 C 0.000001 3 C 0.000624 4 C 0.000001 5 C 0.000000 6 H 0.000000 7 H 0.000001 8 H 0.000000 9 H 0.000000 10 C -0.004869 11 H -0.000027 12 H 0.002596 13 C -0.015063 14 H 0.004320 15 H 0.000039 16 C 0.001679 17 S 0.248457 18 O -0.039492 19 O 8.288358 Mulliken charges: 1 1 C -0.123068 2 C -0.158173 3 C 0.179809 4 C -0.159983 5 C -0.128254 6 H 0.146918 7 H 0.143987 8 H 0.142168 9 H 0.144804 10 C -0.444535 11 H 0.175267 12 H 0.189748 13 C -0.564891 14 H 0.202009 15 H 0.187805 16 C 0.190431 17 S 0.839131 18 O -0.476550 19 O -0.486624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023850 2 C -0.014186 3 C 0.179809 4 C -0.017815 5 C 0.016551 10 C -0.079519 13 C -0.175077 16 C 0.190431 17 S 0.839131 18 O -0.476550 19 O -0.486624 APT charges: 1 1 C 0.083920 2 C -0.099047 3 C -0.071538 4 C 0.010314 5 C -0.010616 6 H 0.023474 7 H 0.024290 8 H 0.024343 9 H 0.021883 10 C 0.077890 11 H 0.041532 12 H 0.023328 13 C -0.223711 14 H 0.040283 15 H 0.045007 16 C 0.092336 17 S 1.370934 18 O -0.658879 19 O -0.815744 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.107394 2 C -0.074757 3 C -0.071538 4 C 0.034657 5 C 0.011267 10 C 0.142749 13 C -0.138420 16 C 0.092336 17 S 1.370934 18 O -0.658879 19 O -0.815744 Electronic spatial extent (au): = 1985.3683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7774 Y= 1.1302 Z= -2.0805 Tot= 5.3319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.5926 YY= -61.6432 ZZ= -73.5398 XY= 2.5083 XZ= -6.0581 YZ= 3.1251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6674 YY= 9.2820 ZZ= -2.6146 XY= 2.5083 XZ= -6.0581 YZ= 3.1251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.1540 YYY= 0.4604 ZZZ= -2.0724 XYY= 2.2643 XXY= -1.1799 XXZ= 13.8043 XZZ= 7.7430 YZZ= 2.9617 YYZ= 0.1627 XYZ= 1.7701 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1829.6347 YYYY= -465.1178 ZZZZ= -330.0531 XXXY= 16.6336 XXXZ= -30.9996 YYYX= 0.5408 YYYZ= 9.2806 ZZZX= -10.7227 ZZZY= 0.0618 XXYY= -351.7471 XXZZ= -349.2300 YYZZ= -141.6425 XXYZ= 8.0714 YYXZ= -8.1717 ZZXY= 4.0511 N-N= 6.809972242690D+02 E-N=-3.378157514774D+03 KE= 8.524615672542D+02 Exact polarizability: 176.136 -0.220 114.828 -13.472 3.076 73.639 Approx polarizability: 354.094 -9.035 225.002 -26.167 0.801 140.397 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 --- -221.1842 -5.5887 -4.3212 -1.9607 -0.0007 0.0010 Low frequencies --- 0.0022 51.0239 60.9347 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 58.7505948 27.8391700 15.5215900 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 -- -221.1841 51.0237 60.9309 Red. masses -- 6.4270 8.6000 5.2860 Frc consts -- 0.1853 0.0132 0.0116 IR Inten -- 4.9225 1.2755 7.1650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.04 0.19 -0.07 0.13 -0.06 0.02 -0.04 2 6 0.02 0.01 -0.02 0.15 0.00 0.02 -0.14 -0.02 -0.15 3 6 0.05 -0.06 0.06 0.01 0.04 -0.04 0.07 -0.08 0.00 4 6 0.07 -0.01 0.01 0.06 -0.03 0.07 0.16 -0.04 0.14 5 6 0.01 -0.01 -0.04 0.15 -0.09 0.16 0.10 0.01 0.12 6 1 -0.03 0.03 -0.08 0.27 -0.12 0.21 -0.11 0.07 -0.06 7 1 0.02 0.01 0.00 0.19 0.01 0.00 -0.25 -0.01 -0.27 8 1 0.08 -0.01 0.03 0.02 -0.04 0.09 0.28 -0.06 0.25 9 1 0.00 0.02 -0.06 0.18 -0.14 0.26 0.17 0.04 0.23 10 6 0.24 -0.15 0.18 -0.05 0.09 -0.11 0.13 -0.14 0.00 11 1 0.40 -0.21 0.33 -0.06 0.08 -0.09 0.24 -0.16 0.09 12 1 0.00 -0.05 -0.10 -0.08 0.12 -0.14 0.02 -0.11 -0.12 13 6 0.24 0.04 0.32 0.07 0.13 -0.11 -0.14 -0.14 -0.20 14 1 0.00 -0.12 -0.01 0.00 0.15 -0.13 -0.02 -0.11 -0.08 15 1 0.26 0.03 0.42 0.11 0.14 -0.13 -0.21 -0.15 -0.25 16 6 0.03 -0.01 0.08 0.06 0.06 -0.06 -0.06 -0.07 -0.11 17 16 -0.15 -0.01 -0.14 -0.06 0.03 -0.07 -0.03 0.01 -0.01 18 8 -0.12 0.07 -0.08 -0.44 0.12 -0.10 -0.03 0.19 0.08 19 8 -0.11 0.09 -0.07 0.03 -0.28 0.18 0.03 0.16 0.13 4 5 6 A A A Frequencies -- 96.1029 164.3762 198.1940 Red. masses -- 9.4365 8.4651 3.9780 Frc consts -- 0.0513 0.1348 0.0921 IR Inten -- 0.3415 0.9915 5.4759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.04 -0.21 -0.15 0.02 -0.03 -0.10 0.04 -0.14 2 6 -0.06 0.00 -0.14 -0.04 -0.03 0.18 -0.08 0.01 -0.10 3 6 -0.02 -0.01 0.12 0.00 -0.05 0.16 -0.01 -0.01 0.01 4 6 -0.04 -0.07 0.12 -0.08 0.00 0.02 0.07 -0.03 0.16 5 6 -0.09 -0.08 -0.05 -0.19 0.05 -0.16 0.03 0.00 0.10 6 1 -0.17 -0.05 -0.38 -0.20 0.05 -0.12 -0.19 0.07 -0.30 7 1 -0.07 0.02 -0.24 -0.02 -0.05 0.26 -0.16 0.02 -0.20 8 1 -0.03 -0.10 0.23 -0.09 0.01 -0.03 0.15 -0.04 0.27 9 1 -0.12 -0.11 -0.09 -0.29 0.10 -0.36 0.08 -0.01 0.20 10 6 -0.06 0.03 0.12 0.00 -0.05 0.14 -0.13 0.04 -0.25 11 1 -0.06 0.01 0.17 0.00 -0.05 0.14 -0.14 0.10 -0.38 12 1 -0.11 0.09 0.06 -0.07 -0.02 0.07 -0.16 -0.05 -0.27 13 6 0.02 0.04 0.08 -0.10 -0.04 -0.04 0.09 -0.04 0.21 14 1 0.03 0.06 0.11 -0.26 -0.03 -0.15 0.07 -0.12 0.12 15 1 0.01 0.04 0.03 -0.11 -0.04 -0.08 0.09 -0.05 0.29 16 6 -0.01 0.02 0.04 -0.02 -0.05 0.17 0.02 -0.03 0.07 17 16 0.09 0.04 -0.02 0.17 0.02 -0.16 0.04 0.05 0.01 18 8 0.10 0.42 0.17 -0.15 0.03 -0.22 -0.03 -0.10 -0.08 19 8 0.03 -0.41 -0.18 0.31 0.05 0.22 0.05 0.02 0.03 7 8 9 A A A Frequencies -- 296.4901 355.0247 385.1105 Red. masses -- 4.8647 6.3742 2.8838 Frc consts -- 0.2520 0.4734 0.2520 IR Inten -- 2.8027 19.5581 3.2336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.13 0.02 -0.04 -0.06 0.04 -0.01 -0.04 2 6 0.13 -0.06 0.19 0.11 0.05 0.05 0.06 0.05 0.00 3 6 0.14 -0.04 0.15 -0.06 0.11 0.06 0.04 0.06 -0.01 4 6 0.16 -0.03 0.17 -0.06 0.02 0.11 0.03 -0.01 0.01 5 6 -0.01 0.04 -0.17 -0.05 -0.06 -0.04 0.03 -0.02 -0.02 6 1 -0.12 0.07 -0.29 0.05 -0.09 -0.11 0.05 -0.03 -0.06 7 1 0.18 -0.08 0.30 0.24 0.07 0.09 0.10 0.05 0.01 8 1 0.23 -0.04 0.26 -0.12 -0.01 0.20 0.01 -0.03 0.05 9 1 -0.11 0.08 -0.36 -0.10 -0.13 -0.09 0.03 -0.03 -0.01 10 6 0.01 0.02 -0.09 0.00 0.01 -0.22 -0.09 0.21 0.08 11 1 -0.06 0.08 -0.23 0.23 0.09 -0.34 -0.24 0.14 0.21 12 1 0.00 -0.02 -0.09 -0.19 -0.19 -0.40 0.00 0.37 0.16 13 6 -0.06 -0.01 -0.17 -0.01 0.15 0.02 -0.03 -0.26 0.03 14 1 -0.07 0.12 -0.06 -0.04 0.15 0.00 0.16 -0.50 -0.04 15 1 -0.03 0.01 -0.29 -0.13 0.15 -0.15 -0.25 -0.33 0.29 16 6 0.10 -0.05 0.13 -0.02 0.14 0.06 0.05 0.04 -0.01 17 16 -0.07 0.05 0.05 -0.05 -0.26 -0.10 -0.02 -0.06 -0.04 18 8 -0.06 -0.03 0.01 0.12 0.11 0.13 -0.03 0.03 0.00 19 8 -0.14 0.00 -0.10 0.04 0.12 0.13 -0.01 0.05 -0.01 10 11 12 A A A Frequencies -- 427.0599 469.4215 501.2570 Red. masses -- 2.8611 3.2739 4.8910 Frc consts -- 0.3074 0.4250 0.7241 IR Inten -- 4.7708 8.3319 4.2399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 0.01 0.03 -0.04 0.05 0.14 0.12 0.09 2 6 -0.04 -0.04 0.03 -0.08 -0.02 -0.12 0.05 0.11 -0.11 3 6 0.00 -0.13 -0.05 0.12 -0.01 0.17 -0.06 -0.10 0.14 4 6 0.08 -0.02 -0.03 -0.04 0.04 -0.14 -0.08 0.03 0.14 5 6 0.01 0.10 0.03 0.08 -0.02 0.05 -0.19 0.10 -0.03 6 1 -0.08 0.15 0.01 -0.06 0.01 -0.05 0.31 0.00 0.24 7 1 -0.16 -0.08 0.10 -0.23 0.03 -0.46 -0.04 0.08 -0.01 8 1 0.22 0.01 -0.05 -0.24 0.09 -0.45 0.01 0.07 0.05 9 1 0.05 0.15 0.06 0.03 0.00 -0.05 -0.31 0.01 -0.22 10 6 -0.17 0.06 0.06 0.01 0.06 -0.03 -0.12 -0.14 -0.02 11 1 -0.48 -0.03 0.18 -0.15 0.17 -0.31 0.06 -0.11 -0.06 12 1 -0.06 0.35 0.14 0.10 -0.04 0.08 -0.25 -0.29 -0.14 13 6 0.14 0.09 -0.03 -0.03 0.01 -0.01 0.15 -0.09 -0.05 14 1 -0.04 0.30 0.02 -0.08 0.16 0.09 0.35 -0.19 0.00 15 1 0.35 0.14 -0.23 -0.04 0.03 -0.23 -0.01 -0.12 -0.03 16 6 0.04 -0.13 -0.02 0.07 -0.03 0.20 0.08 0.01 -0.16 17 16 -0.02 -0.08 -0.04 0.03 -0.06 0.01 0.07 -0.04 0.05 18 8 0.03 0.04 0.04 -0.11 0.03 0.03 -0.13 0.01 0.04 19 8 0.01 0.03 0.04 -0.01 0.07 -0.09 0.01 0.07 -0.13 13 14 15 A A A Frequencies -- 504.9573 526.6715 597.3716 Red. masses -- 5.7108 3.8460 6.2463 Frc consts -- 0.8579 0.6286 1.3133 IR Inten -- 51.9937 10.2587 2.5977 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.15 -0.03 -0.11 0.17 -0.25 -0.04 0.11 2 6 -0.06 0.02 -0.16 -0.13 -0.05 -0.05 -0.09 0.27 0.11 3 6 0.10 -0.06 0.22 0.10 0.02 -0.01 0.16 0.01 -0.04 4 6 0.01 0.01 0.02 0.16 -0.08 0.07 -0.03 -0.29 -0.07 5 6 -0.04 0.03 -0.10 -0.01 -0.02 -0.21 -0.23 -0.09 0.13 6 1 0.18 -0.02 0.28 0.08 -0.10 0.52 -0.11 -0.24 -0.08 7 1 -0.17 0.04 -0.32 0.01 -0.06 0.08 -0.14 0.27 0.05 8 1 -0.11 0.07 -0.25 0.13 -0.11 0.16 -0.08 -0.28 -0.14 9 1 -0.21 0.07 -0.40 -0.06 0.14 -0.37 -0.17 0.17 0.12 10 6 -0.05 0.04 -0.04 0.03 0.13 -0.05 0.14 0.11 -0.07 11 1 -0.06 0.06 -0.10 0.00 0.04 0.13 0.17 0.12 -0.08 12 1 -0.22 0.06 -0.23 -0.05 0.31 -0.17 0.11 0.09 -0.11 13 6 0.02 -0.06 -0.02 -0.04 0.08 0.12 0.16 -0.02 -0.13 14 1 0.06 -0.10 -0.02 -0.01 0.16 0.22 0.15 0.00 -0.13 15 1 -0.04 -0.07 -0.02 0.04 0.10 0.05 0.19 -0.02 -0.14 16 6 0.03 -0.02 0.00 -0.16 0.01 -0.11 0.16 0.05 -0.03 17 16 -0.13 0.09 -0.07 0.05 -0.03 0.02 -0.01 0.01 0.01 18 8 0.25 -0.03 -0.08 -0.07 0.00 0.02 0.01 -0.01 0.01 19 8 -0.05 -0.13 0.22 0.03 0.04 -0.06 -0.02 -0.01 0.00 16 17 18 A A A Frequencies -- 702.9246 756.6235 764.8906 Red. masses -- 1.0885 1.8957 3.8132 Frc consts -- 0.3169 0.6394 1.3144 IR Inten -- 4.3494 10.0412 2.2516 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.06 0.04 0.01 2 6 0.02 -0.01 0.03 0.03 -0.02 0.08 0.07 0.23 0.00 3 6 -0.02 0.00 -0.01 0.05 -0.03 0.11 -0.01 -0.15 -0.04 4 6 0.00 0.01 0.00 0.02 0.00 0.00 0.14 -0.18 -0.09 5 6 0.03 -0.01 0.04 0.07 -0.02 0.07 0.05 -0.01 -0.03 6 1 -0.10 0.04 -0.19 -0.20 0.06 -0.30 0.11 -0.06 -0.16 7 1 -0.06 0.01 -0.10 -0.02 -0.01 -0.02 0.12 0.30 -0.19 8 1 -0.14 0.06 -0.26 -0.21 0.08 -0.43 0.25 -0.14 -0.19 9 1 -0.08 0.03 -0.17 -0.12 0.07 -0.30 0.06 0.16 -0.11 10 6 -0.02 0.02 -0.04 -0.01 0.00 0.01 -0.11 -0.16 0.02 11 1 0.32 -0.21 0.53 -0.13 0.08 -0.20 -0.35 -0.20 0.05 12 1 -0.33 0.25 -0.41 0.01 -0.08 0.05 -0.13 0.01 -0.01 13 6 0.00 -0.01 0.00 0.00 0.05 -0.01 -0.16 0.08 0.08 14 1 0.04 0.05 0.09 0.00 -0.18 -0.22 -0.19 -0.05 -0.06 15 1 -0.06 -0.01 -0.13 0.18 0.03 0.50 -0.41 0.04 0.11 16 6 0.01 -0.01 0.01 -0.10 0.03 -0.18 -0.02 0.14 0.09 17 16 0.01 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.01 18 8 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 767.2913 840.4439 873.5599 Red. masses -- 1.7565 1.2760 1.4313 Frc consts -- 0.6093 0.5310 0.6435 IR Inten -- 12.8650 4.0929 0.2009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.10 0.02 0.01 -0.01 0.01 -0.03 0.07 2 6 0.00 0.02 0.00 0.01 0.01 0.01 0.03 -0.01 0.10 3 6 0.07 -0.05 0.15 0.00 0.01 -0.05 0.01 0.00 0.05 4 6 -0.03 0.00 -0.11 0.01 -0.02 0.06 -0.03 0.02 -0.08 5 6 0.04 -0.01 0.03 0.00 0.00 0.06 0.00 0.01 -0.05 6 1 0.17 -0.06 0.33 -0.02 0.00 -0.14 -0.24 0.06 -0.37 7 1 0.29 -0.05 0.52 0.05 -0.01 0.10 -0.26 0.07 -0.46 8 1 0.04 -0.01 -0.01 -0.15 0.05 -0.26 0.22 -0.07 0.40 9 1 0.21 -0.04 0.35 -0.20 0.04 -0.31 0.15 -0.01 0.20 10 6 -0.02 0.00 0.00 0.02 -0.01 0.01 -0.01 -0.01 0.02 11 1 0.01 0.00 0.01 -0.11 0.04 -0.13 -0.01 0.04 -0.09 12 1 -0.20 0.05 -0.20 0.24 -0.06 0.25 -0.08 -0.06 -0.05 13 6 -0.01 -0.01 0.04 -0.01 -0.03 0.08 0.02 -0.01 0.03 14 1 0.14 0.07 0.23 0.20 0.19 0.44 0.26 0.04 0.25 15 1 -0.18 -0.01 -0.26 -0.22 -0.02 -0.49 -0.14 -0.02 -0.20 16 6 -0.04 0.02 -0.08 -0.01 0.00 -0.05 -0.02 0.02 -0.08 17 16 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 0.00 0.01 -0.04 0.00 0.00 -0.02 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 880.4131 930.9957 967.1957 Red. masses -- 3.9022 1.2993 1.2833 Frc consts -- 1.7821 0.6635 0.7073 IR Inten -- 0.6765 17.0201 19.8859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.16 0.06 0.00 -0.01 -0.01 0.03 -0.01 0.06 2 6 -0.10 0.10 0.02 0.01 0.01 0.02 -0.03 0.01 -0.07 3 6 -0.12 0.05 0.00 0.03 -0.02 0.06 0.01 -0.01 0.02 4 6 0.07 0.11 0.03 0.00 -0.01 0.00 -0.03 0.02 -0.07 5 6 0.23 -0.05 -0.10 -0.01 0.01 -0.02 0.02 -0.02 0.05 6 1 -0.24 -0.05 0.25 0.03 -0.03 0.04 -0.20 0.07 -0.36 7 1 0.14 0.10 0.15 -0.03 0.03 -0.08 0.22 -0.05 0.37 8 1 -0.16 0.11 -0.09 -0.01 0.00 -0.04 0.21 -0.07 0.38 9 1 0.20 0.17 -0.28 0.09 0.00 0.15 -0.17 0.04 -0.32 10 6 -0.13 -0.08 0.06 -0.08 0.02 -0.11 -0.01 0.02 -0.03 11 1 0.06 -0.02 -0.04 0.37 -0.20 0.47 0.07 -0.02 0.08 12 1 -0.14 -0.37 0.11 0.46 -0.22 0.51 0.07 -0.01 0.07 13 6 0.15 -0.02 -0.08 -0.01 0.02 0.01 0.04 0.00 0.03 14 1 0.32 -0.15 -0.08 0.00 0.01 0.02 -0.30 -0.08 -0.31 15 1 -0.13 -0.07 -0.20 0.02 0.02 0.06 -0.18 -0.03 -0.20 16 6 0.09 0.07 0.03 0.00 0.00 -0.02 -0.02 -0.01 -0.01 17 16 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 982.6647 986.5960 995.9748 Red. masses -- 1.2898 1.6259 1.7581 Frc consts -- 0.7338 0.9325 1.0275 IR Inten -- 55.7217 17.3238 1.0769 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.04 0.10 -0.01 0.01 -0.02 0.01 2 6 -0.02 0.01 -0.03 0.00 0.02 0.02 0.00 0.16 0.02 3 6 -0.01 0.03 0.00 -0.05 0.05 0.01 0.02 -0.01 0.02 4 6 0.00 -0.05 -0.06 0.05 -0.10 0.00 -0.04 0.09 0.03 5 6 0.03 -0.01 0.04 0.03 -0.04 -0.05 0.05 -0.06 -0.05 6 1 0.00 0.03 -0.06 0.01 0.14 0.02 0.03 -0.08 -0.14 7 1 0.06 -0.03 0.19 -0.17 0.00 -0.01 0.04 0.18 0.01 8 1 0.16 -0.10 0.22 -0.14 -0.09 -0.18 -0.16 0.05 0.13 9 1 -0.11 0.10 -0.27 0.13 -0.04 0.11 0.05 -0.22 0.02 10 6 -0.04 0.01 0.03 -0.05 0.07 0.07 0.02 -0.04 -0.03 11 1 0.26 0.07 -0.03 0.42 0.24 -0.18 -0.21 -0.10 0.05 12 1 -0.10 -0.25 -0.01 -0.19 -0.45 -0.02 0.07 0.22 -0.01 13 6 -0.08 -0.01 -0.04 0.02 -0.05 0.05 -0.03 -0.11 0.01 14 1 0.32 0.17 0.43 -0.42 0.09 -0.17 -0.39 0.33 0.14 15 1 0.42 0.06 0.33 0.08 -0.01 -0.28 0.62 0.03 -0.07 16 6 0.02 -0.01 0.03 -0.03 -0.05 -0.03 -0.03 -0.04 -0.03 17 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1000.5085 1056.8003 1101.8273 Red. masses -- 1.3038 1.7988 13.5745 Frc consts -- 0.7689 1.1836 9.7096 IR Inten -- 3.9915 0.9972 267.2949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.09 0.05 0.15 0.01 0.01 -0.01 0.00 2 6 0.03 0.00 0.07 -0.07 0.02 0.03 -0.02 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 4 6 -0.03 0.01 -0.04 -0.05 -0.06 0.01 -0.02 0.01 0.01 5 6 0.05 -0.03 0.07 0.09 -0.12 -0.06 0.01 0.00 -0.01 6 1 0.27 -0.08 0.50 -0.11 0.36 0.10 0.02 -0.02 0.00 7 1 -0.23 0.07 -0.38 -0.36 -0.07 0.23 -0.06 -0.01 0.06 8 1 0.14 -0.06 0.31 -0.34 -0.16 0.18 -0.03 0.00 0.05 9 1 -0.24 0.04 -0.46 0.01 -0.37 -0.08 0.00 -0.05 0.00 10 6 0.00 0.01 -0.01 0.04 -0.02 -0.04 -0.01 0.00 0.00 11 1 0.01 0.00 0.01 -0.17 -0.09 0.07 0.01 -0.03 0.06 12 1 0.03 0.00 0.03 0.14 0.20 0.04 -0.10 0.01 -0.10 13 6 0.02 -0.01 0.02 0.02 0.05 -0.03 0.02 0.03 0.03 14 1 -0.15 0.00 -0.10 0.30 -0.14 0.02 -0.35 -0.04 -0.31 15 1 -0.04 -0.01 -0.10 -0.22 -0.01 0.09 -0.03 0.01 0.08 16 6 -0.01 -0.01 -0.01 0.00 0.00 0.02 0.03 -0.01 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.24 -0.15 0.15 18 8 0.00 0.00 0.01 0.00 0.00 0.00 0.07 0.25 -0.47 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.55 0.03 0.18 31 32 33 A A A Frequencies -- 1185.2234 1201.7410 1285.8908 Red. masses -- 1.3970 1.0820 2.0096 Frc consts -- 1.1562 0.9207 1.9578 IR Inten -- 1.5082 0.3543 4.9077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 0.03 -0.02 -0.02 0.03 0.01 -0.01 2 6 0.06 -0.06 -0.03 -0.02 0.01 0.00 -0.02 -0.04 0.00 3 6 -0.02 0.05 0.03 0.00 0.03 0.01 -0.12 0.12 0.10 4 6 -0.03 -0.09 -0.01 -0.01 -0.01 0.00 0.06 -0.05 -0.04 5 6 0.01 0.04 0.00 0.02 0.03 -0.01 -0.01 -0.03 0.00 6 1 -0.28 0.36 0.21 0.33 -0.38 -0.24 0.14 -0.13 -0.10 7 1 0.37 0.03 -0.21 -0.34 -0.09 0.18 -0.37 -0.15 0.18 8 1 -0.34 -0.19 0.16 -0.36 -0.12 0.19 0.57 0.10 -0.31 9 1 0.14 0.46 0.00 0.18 0.55 0.00 0.00 0.01 0.00 10 6 0.01 -0.05 -0.03 0.00 -0.02 0.00 0.03 -0.04 -0.04 11 1 -0.18 -0.11 0.06 -0.05 -0.03 0.02 -0.22 -0.11 0.06 12 1 0.06 0.11 0.01 -0.01 0.03 -0.01 0.14 0.18 0.05 13 6 0.01 -0.05 0.00 0.00 0.02 0.01 0.06 -0.07 -0.03 14 1 -0.09 0.06 0.01 -0.02 -0.02 -0.03 0.03 -0.03 -0.04 15 1 0.20 -0.01 -0.08 -0.07 0.00 0.03 0.30 -0.02 -0.18 16 6 -0.01 0.07 0.00 0.01 -0.03 -0.01 -0.08 0.12 0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.03 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 34 35 36 A A A Frequencies -- 1289.7001 1312.0797 1367.7698 Red. masses -- 13.6235 2.3439 1.6760 Frc consts -- 13.3511 2.3775 1.8474 IR Inten -- 140.8756 9.6396 5.0656 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.01 -0.06 -0.01 0.01 0.03 0.00 2 6 -0.03 -0.05 0.01 -0.02 -0.06 0.00 -0.07 -0.05 0.03 3 6 0.02 0.07 0.01 0.12 0.06 -0.04 0.12 0.06 -0.04 4 6 0.00 -0.02 -0.01 -0.03 0.00 0.01 0.06 0.00 -0.04 5 6 -0.01 0.00 0.01 -0.01 0.03 0.01 -0.02 0.06 0.02 6 1 -0.04 0.04 0.02 -0.22 0.20 0.15 0.23 -0.24 -0.16 7 1 -0.34 -0.14 0.16 -0.51 -0.22 0.26 0.22 0.03 -0.11 8 1 0.22 0.04 -0.12 0.04 0.02 0.00 -0.35 -0.12 0.17 9 1 -0.04 -0.10 0.00 -0.07 -0.15 0.01 -0.17 -0.42 0.01 10 6 -0.02 -0.05 0.00 -0.06 -0.07 0.02 -0.05 -0.04 0.01 11 1 -0.13 -0.09 0.04 -0.15 -0.12 0.08 -0.22 -0.14 0.15 12 1 0.04 -0.05 0.08 -0.15 -0.18 -0.06 -0.16 -0.34 -0.03 13 6 -0.02 -0.04 0.02 -0.06 -0.02 0.06 0.04 -0.02 -0.01 14 1 -0.02 0.12 0.15 -0.44 0.24 0.02 0.12 -0.16 -0.10 15 1 0.14 0.00 -0.02 -0.01 0.00 0.11 0.22 0.02 -0.19 16 6 0.05 0.12 -0.02 0.20 0.15 -0.08 -0.08 0.07 0.05 17 16 0.26 0.11 -0.31 -0.03 -0.01 0.01 0.00 0.00 0.00 18 8 -0.09 -0.22 0.43 0.01 0.01 -0.02 0.00 0.00 0.00 19 8 -0.43 0.01 0.17 0.04 0.00 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1427.5058 1477.0382 1505.9174 Red. masses -- 4.3465 1.5438 2.0814 Frc consts -- 5.2185 1.9843 2.7810 IR Inten -- 8.0811 1.9916 5.1722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.06 0.07 0.05 -0.04 -0.03 -0.05 -0.07 0.01 2 6 0.13 0.04 -0.07 0.05 0.06 -0.02 0.16 0.04 -0.08 3 6 -0.02 0.32 0.09 0.10 0.02 -0.05 -0.05 -0.08 0.01 4 6 0.16 0.03 -0.08 -0.05 0.04 0.03 0.15 0.05 -0.07 5 6 -0.08 -0.08 0.03 -0.04 -0.08 0.01 -0.06 0.04 0.04 6 1 -0.03 -0.06 0.02 -0.20 0.27 0.15 -0.22 0.11 0.13 7 1 0.08 0.01 -0.04 -0.21 0.00 0.11 -0.51 -0.16 0.24 8 1 0.00 -0.01 0.00 0.19 0.12 -0.07 -0.49 -0.12 0.23 9 1 -0.12 -0.20 0.04 0.10 0.37 0.01 -0.16 -0.23 0.04 10 6 -0.02 -0.08 -0.02 0.00 0.02 0.01 -0.01 0.02 0.00 11 1 -0.49 -0.26 0.24 -0.25 -0.10 0.19 0.17 0.08 -0.09 12 1 -0.07 -0.21 -0.03 -0.13 -0.39 -0.06 0.05 0.12 0.05 13 6 -0.04 0.06 0.02 -0.02 0.03 0.02 -0.01 -0.02 -0.01 14 1 -0.05 0.11 0.08 0.23 -0.33 -0.13 0.08 -0.07 0.01 15 1 -0.38 -0.02 0.23 0.22 0.09 -0.24 0.14 0.02 -0.09 16 6 0.07 -0.28 -0.07 -0.08 -0.05 0.04 -0.07 0.04 0.04 17 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1555.7488 1566.4901 1586.5481 Red. masses -- 1.7847 3.8846 2.0917 Frc consts -- 2.5450 5.6164 3.1022 IR Inten -- 12.0755 5.9378 2.1791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.01 -0.18 0.23 0.13 0.04 0.01 -0.02 2 6 0.03 -0.02 -0.02 0.09 -0.13 -0.06 -0.02 0.00 0.01 3 6 0.05 -0.05 -0.04 0.02 -0.10 -0.03 0.14 0.11 -0.04 4 6 0.02 0.06 0.00 0.02 0.11 0.01 0.02 0.04 -0.01 5 6 -0.04 -0.11 0.00 -0.02 -0.23 -0.03 -0.06 -0.08 0.01 6 1 0.04 -0.01 -0.03 0.29 -0.36 -0.20 -0.03 0.11 0.03 7 1 -0.04 -0.04 0.01 0.08 -0.15 -0.06 0.01 0.02 0.00 8 1 -0.01 0.07 0.01 0.02 0.12 0.01 0.03 0.05 0.00 9 1 0.05 0.20 0.01 0.12 0.21 -0.02 0.02 0.17 0.03 10 6 0.00 0.03 0.00 -0.02 0.01 0.01 -0.15 -0.15 0.04 11 1 -0.13 -0.03 0.10 0.09 0.04 -0.05 0.53 0.11 -0.37 12 1 -0.07 -0.29 -0.02 0.00 0.03 0.02 0.04 0.63 0.14 13 6 0.12 -0.06 -0.08 -0.12 0.01 0.06 0.03 0.00 -0.01 14 1 -0.20 0.56 0.24 0.08 -0.32 -0.09 0.02 -0.01 -0.04 15 1 -0.39 -0.20 0.39 0.36 0.14 -0.30 -0.03 -0.02 0.01 16 6 -0.10 0.07 0.05 0.12 0.12 -0.04 -0.06 -0.02 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1680.5973 3160.3773 3187.2407 Red. masses -- 5.2724 1.0569 1.0681 Frc consts -- 8.7738 6.2195 6.3930 IR Inten -- 10.5512 0.6194 0.5883 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.05 -0.12 0.00 0.00 0.00 -0.01 -0.01 0.00 2 6 -0.26 -0.01 0.13 0.00 0.00 0.00 0.00 0.01 0.00 3 6 -0.14 -0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.26 0.16 -0.10 0.00 0.00 0.00 0.00 0.03 0.01 5 6 -0.20 -0.19 0.07 0.00 0.00 0.00 0.02 -0.01 -0.01 6 1 -0.09 0.35 0.09 0.01 0.01 0.00 0.14 0.14 -0.05 7 1 0.29 0.17 -0.12 0.01 -0.04 -0.01 0.02 -0.13 -0.03 8 1 -0.35 0.02 0.18 0.00 0.00 0.00 0.06 -0.41 -0.11 9 1 -0.04 0.38 0.09 0.00 0.00 0.00 -0.24 0.07 0.14 10 6 0.04 0.04 -0.01 0.00 0.00 0.00 -0.02 -0.05 0.00 11 1 -0.10 0.00 0.06 0.00 0.03 0.01 -0.08 0.62 0.29 12 1 0.03 -0.08 -0.01 0.02 0.00 -0.02 0.32 -0.05 -0.30 13 6 -0.04 0.01 0.03 0.04 -0.03 -0.04 0.00 0.00 0.00 14 1 -0.03 -0.06 -0.02 -0.33 -0.41 0.43 0.01 0.02 -0.02 15 1 0.07 0.04 -0.05 -0.13 0.71 0.06 0.01 -0.03 0.00 16 6 0.14 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3189.7513 3194.9835 3206.1246 Red. masses -- 1.0784 1.0867 1.0945 Frc consts -- 6.4643 6.5357 6.6286 IR Inten -- 0.8241 1.6826 23.2284 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 0.02 0.02 -0.01 -0.03 -0.03 0.01 2 6 0.01 -0.03 -0.01 0.01 -0.05 -0.01 0.01 -0.05 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.03 -0.01 -0.01 0.05 0.01 0.00 -0.04 -0.01 5 6 -0.03 0.01 0.02 0.02 -0.01 -0.01 0.04 -0.01 -0.02 6 1 -0.32 -0.32 0.11 -0.27 -0.28 0.10 0.32 0.31 -0.11 7 1 -0.07 0.40 0.10 -0.10 0.58 0.14 -0.09 0.54 0.13 8 1 -0.06 0.35 0.10 0.09 -0.58 -0.16 -0.07 0.43 0.12 9 1 0.36 -0.11 -0.20 -0.21 0.07 0.12 -0.42 0.12 0.24 10 6 -0.02 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 11 1 -0.05 0.40 0.19 0.02 -0.16 -0.07 0.00 0.03 0.01 12 1 0.21 -0.03 -0.20 -0.08 0.01 0.08 0.02 0.00 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 0.01 -0.02 -0.02 0.02 -0.02 -0.02 0.02 15 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3216.2991 3237.8983 3278.5215 Red. masses -- 1.0977 1.1154 1.1141 Frc consts -- 6.6901 6.8901 7.0556 IR Inten -- 20.6256 1.6724 2.0522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.05 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.41 0.42 -0.14 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.06 0.32 0.08 0.00 0.03 0.01 0.00 0.00 0.00 8 1 0.04 -0.30 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.54 -0.16 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.05 0.07 11 1 0.00 -0.02 -0.01 0.00 0.02 0.00 0.05 -0.48 -0.21 12 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.62 -0.08 -0.57 13 6 0.00 0.00 0.00 -0.02 -0.09 0.03 0.00 0.00 0.00 14 1 -0.01 -0.01 0.01 0.36 0.42 -0.47 0.01 0.01 -0.01 15 1 0.00 0.00 0.00 -0.13 0.66 0.07 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 920.004112805.794653024.35069 X 0.99982 0.00528 -0.01848 Y -0.00439 0.99884 0.04799 Z 0.01872 -0.04790 0.99868 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09415 0.03087 0.02864 Rotational constants (GHZ): 1.96167 0.64322 0.59674 1 imaginary frequencies ignored. Zero-point vibrational energy 372972.6 (Joules/Mol) 89.14259 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.41 87.67 138.27 236.50 285.16 (Kelvin) 426.58 510.80 554.09 614.44 675.39 721.20 726.52 757.76 859.48 1011.35 1088.61 1100.51 1103.96 1209.21 1256.86 1266.72 1339.49 1391.58 1413.83 1419.49 1432.98 1439.51 1520.50 1585.28 1705.27 1729.04 1850.11 1855.59 1887.79 1967.91 2053.86 2125.13 2166.68 2238.37 2253.83 2282.69 2418.00 4547.07 4585.72 4589.33 4596.86 4612.89 4627.53 4658.61 4717.06 Zero-point correction= 0.142058 (Hartree/Particle) Thermal correction to Energy= 0.151876 Thermal correction to Enthalpy= 0.152820 Thermal correction to Gibbs Free Energy= 0.105705 Sum of electronic and zero-point Energies= -858.049039 Sum of electronic and thermal Energies= -858.039221 Sum of electronic and thermal Enthalpies= -858.038277 Sum of electronic and thermal Free Energies= -858.085392 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.304 36.871 99.161 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.435 Vibrational 93.526 30.910 27.461 Vibration 1 0.595 1.977 4.777 Vibration 2 0.597 1.973 4.427 Vibration 3 0.603 1.952 3.532 Vibration 4 0.623 1.886 2.499 Vibration 5 0.637 1.842 2.150 Vibration 6 0.690 1.680 1.437 Vibration 7 0.731 1.565 1.144 Vibration 8 0.754 1.502 1.019 Vibration 9 0.789 1.411 0.868 Vibration 10 0.827 1.318 0.739 Vibration 11 0.857 1.247 0.655 Vibration 12 0.860 1.239 0.646 Vibration 13 0.882 1.191 0.595 Vibration 14 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.239368D-48 -48.620935 -111.953839 Total V=0 0.525968D+17 16.720959 38.501431 Vib (Bot) 0.279554D-62 -62.553534 -144.034835 Vib (Bot) 1 0.405111D+01 0.607574 1.398990 Vib (Bot) 2 0.338876D+01 0.530041 1.220465 Vib (Bot) 3 0.213708D+01 0.329820 0.759440 Vib (Bot) 4 0.122822D+01 0.089276 0.205566 Vib (Bot) 5 0.100675D+01 0.002923 0.006731 Vib (Bot) 6 0.642689D+00 -0.191999 -0.442095 Vib (Bot) 7 0.517978D+00 -0.285689 -0.657822 Vib (Bot) 8 0.467806D+00 -0.329935 -0.759702 Vib (Bot) 9 0.408930D+00 -0.388351 -0.894211 Vib (Bot) 10 0.359499D+00 -0.444303 -1.023045 Vib (Bot) 11 0.327516D+00 -0.484767 -1.116218 Vib (Bot) 12 0.324044D+00 -0.489395 -1.126875 Vib (Bot) 13 0.304600D+00 -0.516270 -1.188755 Vib (Bot) 14 0.250637D+00 -0.600955 -1.383751 Vib (V=0) 0.614270D+03 2.788360 6.420435 Vib (V=0) 1 0.458185D+01 0.661041 1.522102 Vib (V=0) 2 0.392545D+01 0.593890 1.367481 Vib (V=0) 3 0.269479D+01 0.430525 0.991320 Vib (V=0) 4 0.182609D+01 0.261523 0.602179 Vib (V=0) 5 0.162408D+01 0.210607 0.484940 Vib (V=0) 6 0.131428D+01 0.118687 0.273287 Vib (V=0) 7 0.121993D+01 0.086335 0.198795 Vib (V=0) 8 0.118472D+01 0.073616 0.169507 Vib (V=0) 9 0.114593D+01 0.059158 0.136215 Vib (V=0) 10 0.111582D+01 0.047596 0.109593 Vib (V=0) 11 0.109772D+01 0.040491 0.093233 Vib (V=0) 12 0.109582D+01 0.039740 0.091505 Vib (V=0) 13 0.108548D+01 0.035620 0.082018 Vib (V=0) 14 0.105930D+01 0.025020 0.057610 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.100020D+07 6.000085 13.815707 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001642 -0.000006446 0.000000672 2 6 -0.000006154 -0.000002974 0.000005227 3 6 0.000007966 0.000004133 -0.000006020 4 6 -0.000004992 0.000002429 0.000004010 5 6 0.000002393 0.000005084 -0.000000392 6 1 -0.000000167 -0.000000259 -0.000000257 7 1 -0.000000047 -0.000000302 -0.000001181 8 1 -0.000000290 -0.000000108 -0.000000022 9 1 -0.000000341 -0.000000541 0.000000203 10 6 -0.000010225 -0.000005225 0.000004443 11 1 0.000004523 -0.000000049 -0.000001175 12 1 0.000000621 0.000002214 0.000004732 13 6 -0.000000675 0.000003867 0.000005015 14 1 0.000001464 0.000000192 -0.000000410 15 1 0.000001212 0.000000185 -0.000000481 16 6 -0.000003612 -0.000003271 -0.000009515 17 16 -0.000003742 0.000005487 -0.000010462 18 8 -0.000008866 -0.000001776 0.000013375 19 8 0.000019288 -0.000002640 -0.000007762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019288 RMS 0.000005181 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020758 RMS 0.000003034 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01218 0.00276 0.00393 0.00882 0.01151 Eigenvalues --- 0.01353 0.01455 0.01583 0.01727 0.01995 Eigenvalues --- 0.02053 0.02113 0.02281 0.02429 0.02653 Eigenvalues --- 0.02738 0.02767 0.03405 0.03556 0.04425 Eigenvalues --- 0.04782 0.08692 0.09608 0.11212 0.11401 Eigenvalues --- 0.11836 0.12529 0.12649 0.13362 0.14725 Eigenvalues --- 0.18740 0.19110 0.19728 0.26141 0.30738 Eigenvalues --- 0.31514 0.33362 0.34698 0.36100 0.36152 Eigenvalues --- 0.36241 0.36270 0.36362 0.36573 0.39121 Eigenvalues --- 0.41866 0.44780 0.50685 0.52527 0.57394 Eigenvalues --- 0.57699 Eigenvectors required to have negative eigenvalues: R19 R14 D40 D21 D39 1 0.53473 0.51826 0.29916 -0.26096 0.23749 D18 R20 R15 A29 D34 1 -0.22066 0.16928 0.15576 -0.10116 -0.09931 Angle between quadratic step and forces= 65.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58933 0.00000 0.00000 -0.00001 -0.00001 2.58933 R2 2.69699 0.00001 0.00000 0.00002 0.00002 2.69701 R3 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R4 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 R5 2.69795 0.00001 0.00000 0.00002 0.00002 2.69797 R6 2.72212 0.00000 0.00000 0.00002 0.00002 2.72214 R7 2.61697 0.00000 0.00000 -0.00002 -0.00002 2.61695 R8 2.75612 0.00000 0.00000 0.00001 0.00001 2.75613 R9 2.57978 0.00000 0.00000 -0.00001 -0.00001 2.57977 R10 2.05343 0.00000 0.00000 0.00000 0.00000 2.05343 R11 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R12 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R13 2.04471 0.00000 0.00000 -0.00001 -0.00001 2.04470 R14 5.24238 0.00000 0.00000 0.00000 0.00000 5.24237 R15 4.99892 0.00000 0.00000 -0.00017 -0.00017 4.99875 R16 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R17 2.05602 0.00000 0.00000 0.00000 0.00000 2.05602 R18 2.65752 0.00000 0.00000 0.00001 0.00001 2.65752 R19 4.37142 0.00000 0.00000 -0.00003 -0.00003 4.37139 R20 4.74546 0.00000 0.00000 -0.00001 -0.00001 4.74546 R21 2.78594 0.00002 0.00000 0.00003 0.00003 2.78597 R22 2.79022 0.00002 0.00000 0.00003 0.00003 2.79026 A1 2.10614 0.00000 0.00000 0.00000 0.00000 2.10615 A2 2.09367 0.00000 0.00000 0.00001 0.00001 2.09368 A3 2.08333 0.00000 0.00000 -0.00001 -0.00001 2.08332 A4 2.10101 0.00000 0.00000 0.00001 0.00001 2.10102 A5 2.11813 0.00000 0.00000 0.00000 0.00000 2.11812 A6 2.06372 0.00000 0.00000 0.00000 0.00000 2.06371 A7 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A8 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A9 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A10 2.11671 0.00000 0.00000 0.00000 0.00000 2.11671 A11 2.06083 0.00000 0.00000 0.00000 0.00000 2.06082 A12 2.10545 0.00000 0.00000 0.00001 0.00001 2.10545 A13 2.09810 0.00000 0.00000 0.00001 0.00001 2.09811 A14 2.08547 0.00000 0.00000 -0.00001 -0.00001 2.08546 A15 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A16 2.09163 0.00000 0.00000 0.00005 0.00005 2.09168 A17 2.15307 0.00000 0.00000 0.00001 0.00001 2.15308 A18 1.54192 0.00000 0.00000 0.00004 0.00004 1.54196 A19 2.01460 0.00000 0.00000 -0.00004 -0.00004 2.01456 A20 2.13737 0.00000 0.00000 -0.00004 -0.00004 2.13734 A21 1.98916 0.00000 0.00000 -0.00002 -0.00002 1.98914 A22 2.11136 0.00000 0.00000 0.00000 0.00000 2.11135 A23 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A24 1.90963 0.00000 0.00000 -0.00004 -0.00004 1.90959 A25 1.72114 0.00001 0.00000 0.00006 0.00006 1.72119 A26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 A27 2.11316 0.00000 0.00000 0.00001 0.00001 2.11317 A28 2.09275 0.00000 0.00000 -0.00002 -0.00002 2.09273 A29 1.18808 0.00000 0.00000 -0.00001 -0.00001 1.18807 A30 1.08772 0.00000 0.00000 0.00000 0.00000 1.08772 A31 2.05990 0.00000 0.00000 -0.00007 -0.00007 2.05983 A32 2.11328 0.00000 0.00000 0.00006 0.00006 2.11334 A33 1.12944 0.00000 0.00000 0.00001 0.00001 1.12945 A34 0.85902 0.00000 0.00000 0.00002 0.00002 0.85903 A35 2.45887 0.00000 0.00000 -0.00007 -0.00007 2.45880 A36 1.73569 0.00000 0.00000 0.00005 0.00005 1.73574 A37 1.91717 0.00000 0.00000 -0.00007 -0.00007 1.91710 A38 1.86927 0.00000 0.00000 0.00005 0.00005 1.86932 A39 2.36202 0.00000 0.00000 -0.00007 -0.00007 2.36195 A40 1.54851 0.00000 0.00000 0.00005 0.00005 1.54856 A41 2.06325 0.00000 0.00000 0.00002 0.00002 2.06327 D1 3.12182 0.00000 0.00000 0.00002 0.00002 3.12183 D2 -0.04791 0.00000 0.00000 0.00001 0.00001 -0.04790 D3 -0.01012 0.00000 0.00000 0.00001 0.00001 -0.01011 D4 3.10334 0.00000 0.00000 0.00000 0.00000 3.10334 D5 -0.00724 0.00000 0.00000 -0.00001 -0.00001 -0.00725 D6 -3.13247 0.00000 0.00000 -0.00001 -0.00001 -3.13249 D7 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D8 -0.00048 0.00000 0.00000 -0.00001 -0.00001 -0.00048 D9 0.06384 0.00000 0.00000 0.00001 0.00001 0.06385 D10 3.01630 0.00000 0.00000 -0.00007 -0.00007 3.01623 D11 -3.10530 0.00000 0.00000 0.00000 0.00000 -3.10530 D12 -0.15284 0.00000 0.00000 -0.00008 -0.00008 -0.15292 D13 -3.03223 0.00000 0.00000 0.00007 0.00007 -3.03216 D14 0.13089 0.00000 0.00000 0.00007 0.00007 0.13095 D15 -0.02613 0.00000 0.00000 0.00003 0.00003 -0.02610 D16 3.13699 0.00000 0.00000 0.00003 0.00003 3.13702 D17 0.05669 0.00000 0.00000 -0.00002 -0.00002 0.05667 D18 -2.84101 0.00000 0.00000 -0.00009 -0.00009 -2.84110 D19 2.27409 0.00000 0.00000 -0.00001 -0.00001 2.27408 D20 -2.94563 0.00000 0.00000 0.00002 0.00002 -2.94561 D21 0.43985 0.00000 0.00000 -0.00005 -0.00005 0.43980 D22 -0.72823 0.00000 0.00000 0.00002 0.00002 -0.72820 D23 -0.02694 0.00000 0.00000 -0.00003 -0.00003 -0.02697 D24 -2.98169 0.00000 0.00000 0.00005 0.00005 -2.98164 D25 2.97819 0.00000 0.00000 -0.00007 -0.00007 2.97813 D26 0.02344 0.00000 0.00000 0.00001 0.00001 0.02346 D27 0.04406 0.00000 0.00000 -0.00001 -0.00001 0.04405 D28 -3.11402 0.00000 0.00000 0.00000 0.00000 -3.11403 D29 -3.11960 0.00000 0.00000 -0.00001 -0.00001 -3.11961 D30 0.00550 0.00000 0.00000 0.00000 0.00000 0.00549 D31 0.86158 0.00000 0.00000 -0.00003 -0.00003 0.86155 D32 1.34224 0.00000 0.00000 -0.00002 -0.00002 1.34222 D33 -0.91089 0.00000 0.00000 0.00004 0.00004 -0.91086 D34 2.56019 0.00000 0.00000 0.00000 0.00000 2.56019 D35 3.04086 0.00000 0.00000 0.00005 0.00005 3.04091 D36 -2.76166 0.00000 0.00000 0.00005 0.00005 -2.76160 D37 1.26839 0.00000 0.00000 0.00011 0.00011 1.26851 D38 -1.54371 0.00000 0.00000 0.00008 0.00008 -1.54363 D39 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 D40 -0.70750 0.00000 0.00000 -0.00008 -0.00008 -0.70758 D41 0.00733 0.00000 0.00000 0.00004 0.00004 0.00737 D42 2.95646 0.00000 0.00000 -0.00004 -0.00004 2.95642 D43 -2.04755 0.00000 0.00000 0.00005 0.00005 -2.04750 D44 0.90158 0.00000 0.00000 -0.00003 -0.00003 0.90155 D45 -3.03750 0.00000 0.00000 0.00001 0.00001 -3.03749 D46 2.81408 0.00000 0.00000 0.00000 0.00000 2.81408 D47 -1.06264 0.00000 0.00000 -0.00005 -0.00005 -1.06269 D48 1.19868 0.00000 0.00000 -0.00004 -0.00004 1.19864 D49 -0.86445 0.00000 0.00000 0.00002 0.00002 -0.86443 D50 -1.29606 0.00000 0.00000 0.00002 0.00002 -1.29604 D51 1.11041 0.00000 0.00000 -0.00004 -0.00004 1.11037 D52 -2.91146 0.00000 0.00000 -0.00002 -0.00002 -2.91148 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000140 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-2.819490D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3702 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4272 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0864 -DE/DX = 0.0 ! ! R5 R(2,16) 1.4277 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4405 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3848 -DE/DX = 0.0 ! ! R8 R(3,16) 1.4585 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3652 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0866 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0861 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R13 R(10,12) 1.082 -DE/DX = 0.0 ! ! R14 R(10,17) 2.7741 -DE/DX = 0.0 ! ! R15 R(12,17) 2.6453 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(13,15) 1.088 -DE/DX = 0.0 ! ! R18 R(13,16) 1.4063 -DE/DX = 0.0 ! ! R19 R(13,17) 2.3133 -DE/DX = 0.0 ! ! R20 R(14,17) 2.5112 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4743 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4765 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.6732 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.9585 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.366 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.3792 -DE/DX = 0.0 ! ! A5 A(1,2,16) 121.3597 -DE/DX = 0.0 ! ! A6 A(7,2,16) 118.2422 -DE/DX = 0.0 ! ! A7 A(4,3,10) 120.3084 -DE/DX = 0.0 ! ! A8 A(4,3,16) 118.2341 -DE/DX = 0.0 ! ! A9 A(10,3,16) 120.9904 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.2786 -DE/DX = 0.0 ! ! A11 A(3,4,8) 118.0766 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.6332 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.2122 -DE/DX = 0.0 ! ! A14 A(1,5,9) 119.4886 -DE/DX = 0.0 ! ! A15 A(4,5,9) 120.2925 -DE/DX = 0.0 ! ! A16 A(3,10,11) 119.8417 -DE/DX = 0.0 ! ! A17 A(3,10,12) 123.3621 -DE/DX = 0.0 ! ! A18 A(3,10,17) 88.3453 -DE/DX = 0.0 ! ! A19 A(11,10,12) 115.4281 -DE/DX = 0.0 ! ! A20 A(11,10,17) 122.4625 -DE/DX = 0.0 ! ! A21 A(14,13,15) 113.9703 -DE/DX = 0.0 ! ! A22 A(14,13,16) 120.9718 -DE/DX = 0.0 ! ! A23 A(15,13,16) 118.5859 -DE/DX = 0.0 ! ! A24 A(15,13,17) 109.4138 -DE/DX = 0.0 ! ! A25 A(16,13,17) 98.6138 -DE/DX = 0.0 ! ! A26 A(2,16,3) 118.1245 -DE/DX = 0.0 ! ! A27 A(2,16,13) 121.0754 -DE/DX = 0.0 ! ! A28 A(3,16,13) 119.9058 -DE/DX = 0.0 ! ! A29 A(10,17,13) 68.0719 -DE/DX = 0.0 ! ! A30 A(10,17,14) 62.3218 -DE/DX = 0.0 ! ! A31 A(10,17,18) 118.0236 -DE/DX = 0.0 ! ! A32 A(10,17,19) 121.082 -DE/DX = 0.0 ! ! A33 A(12,17,13) 64.7124 -DE/DX = 0.0 ! ! A34 A(12,17,14) 49.218 -DE/DX = 0.0 ! ! A35 A(12,17,18) 140.8827 -DE/DX = 0.0 ! ! A36 A(12,17,19) 99.4477 -DE/DX = 0.0 ! ! A37 A(13,17,18) 109.8458 -DE/DX = 0.0 ! ! A38 A(13,17,19) 107.1015 -DE/DX = 0.0 ! ! A39 A(14,17,18) 135.3339 -DE/DX = 0.0 ! ! A40 A(14,17,19) 88.7232 -DE/DX = 0.0 ! ! A41 A(18,17,19) 118.2154 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) 178.8669 -DE/DX = 0.0 ! ! D2 D(5,1,2,16) -2.7448 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) -0.5799 -DE/DX = 0.0 ! ! D4 D(6,1,2,16) 177.8084 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.415 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -179.4775 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 179.0351 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) -0.0275 -DE/DX = 0.0 ! ! D9 D(1,2,16,3) 3.6576 -DE/DX = 0.0 ! ! D10 D(1,2,16,13) 172.8212 -DE/DX = 0.0 ! ! D11 D(7,2,16,3) -177.9207 -DE/DX = 0.0 ! ! D12 D(7,2,16,13) -8.7571 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) -173.7341 -DE/DX = 0.0 ! ! D14 D(10,3,4,8) 7.4993 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) -1.4972 -DE/DX = 0.0 ! ! D16 D(16,3,4,8) 179.7361 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) 3.2479 -DE/DX = 0.0 ! ! D18 D(4,3,10,12) -162.778 -DE/DX = 0.0 ! ! D19 D(4,3,10,17) 130.296 -DE/DX = 0.0 ! ! D20 D(16,3,10,11) -168.7723 -DE/DX = 0.0 ! ! D21 D(16,3,10,12) 25.2018 -DE/DX = 0.0 ! ! D22 D(16,3,10,17) -41.7242 -DE/DX = 0.0 ! ! D23 D(4,3,16,2) -1.5437 -DE/DX = 0.0 ! ! D24 D(4,3,16,13) -170.8382 -DE/DX = 0.0 ! ! D25 D(10,3,16,2) 170.6379 -DE/DX = 0.0 ! ! D26 D(10,3,16,13) 1.3433 -DE/DX = 0.0 ! ! D27 D(3,4,5,1) 2.5247 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) -178.4204 -DE/DX = 0.0 ! ! D29 D(8,4,5,1) -178.74 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) 0.315 -DE/DX = 0.0 ! ! D31 D(3,10,17,13) 49.3648 -DE/DX = 0.0 ! ! D32 D(3,10,17,14) 76.9048 -DE/DX = 0.0 ! ! D33 D(3,10,17,18) -52.1904 -DE/DX = 0.0 ! ! D34 D(3,10,17,19) 146.6881 -DE/DX = 0.0 ! ! D35 D(11,10,17,13) 174.2287 -DE/DX = 0.0 ! ! D36 D(11,10,17,14) -158.2313 -DE/DX = 0.0 ! ! D37 D(11,10,17,18) 72.6735 -DE/DX = 0.0 ! ! D38 D(11,10,17,19) -88.4479 -DE/DX = 0.0 ! ! D39 D(14,13,16,2) 150.4903 -DE/DX = 0.0 ! ! D40 D(14,13,16,3) -40.5369 -DE/DX = 0.0 ! ! D41 D(15,13,16,2) 0.4198 -DE/DX = 0.0 ! ! D42 D(15,13,16,3) 169.3925 -DE/DX = 0.0 ! ! D43 D(17,13,16,2) -117.3159 -DE/DX = 0.0 ! ! D44 D(17,13,16,3) 51.6569 -DE/DX = 0.0 ! ! D45 D(15,13,17,10) -174.0358 -DE/DX = 0.0 ! ! D46 D(15,13,17,12) 161.2349 -DE/DX = 0.0 ! ! D47 D(15,13,17,18) -60.8846 -DE/DX = 0.0 ! ! D48 D(15,13,17,19) 68.6793 -DE/DX = 0.0 ! ! D49 D(16,13,17,10) -49.5296 -DE/DX = 0.0 ! ! D50 D(16,13,17,12) -74.2589 -DE/DX = 0.0 ! ! D51 D(16,13,17,18) 63.6216 -DE/DX = 0.0 ! ! 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OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 25 minutes 47.5 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 14:42:05 2016.