Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/534375/Gau-8607.inp" -scrdir="/scratch/webmo-13362/534375/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8608. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 17-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=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=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- C8H12SCl2 Discussion 8 1d right isomer C2 ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 1 B7 2 A6 3 D5 0 H 8 B8 1 A7 2 D6 0 H 8 B9 1 A8 2 D7 0 H 7 B10 8 A9 1 D8 0 H 7 B11 8 A10 1 D9 0 H 6 B12 7 A11 8 D10 0 Cl 6 B13 7 A12 8 D11 0 S 1 B14 2 A13 3 D12 0 H 5 B15 6 A14 7 D13 0 H 4 B16 5 A15 6 D14 0 H 4 B17 5 A16 6 D15 0 H 3 B18 4 A17 5 D16 0 H 3 B19 4 A18 5 D17 0 Cl 2 B20 1 A19 8 D18 0 H 2 B21 1 A20 8 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.54114 B2 1.53821 B3 1.54121 B4 1.54596 B5 1.54114 B6 1.53821 B7 1.54596 B8 1.09474 B9 1.09936 B10 1.0944 B11 1.09516 B12 1.83648 B13 1.09436 B14 1.84017 B15 1.09355 B16 1.09474 B17 1.09936 B18 1.0944 B19 1.09516 B20 1.09436 B21 1.83648 B22 1.09355 A1 115.75755 A2 116.30346 A3 116.43815 A4 114.17179 A5 115.75755 A6 114.17179 A7 106.5747 A8 109.34667 A9 108.97862 A10 109.95852 A11 110.07886 A12 108.91848 A13 111.96229 A14 107.73872 A15 106.5747 A16 109.34667 A17 108.97862 A18 109.95852 A19 108.51608 A20 109.4937 A21 107.73872 D1 -41.0406 D2 43.85224 D3 65.74844 D4 -68.19005 D5 -68.19005 D6 -172.27402 D7 -57.26246 D8 166.82599 D9 -78.07042 D10 83.76993 D11 -163.59586 D12 56.69672 D13 171.93766 D14 -172.27402 D15 -57.26246 D16 166.82599 D17 -78.07042 D18 54.5779 D19 166.69834 D20 171.93766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5411 estimate D2E/DX2 ! ! R2 R(1,8) 1.546 estimate D2E/DX2 ! ! R3 R(1,15) 1.8402 estimate D2E/DX2 ! ! R4 R(1,23) 1.0935 estimate D2E/DX2 ! ! R5 R(2,3) 1.5382 estimate D2E/DX2 ! ! R6 R(2,21) 1.0944 estimate D2E/DX2 ! ! R7 R(2,22) 1.8365 estimate D2E/DX2 ! ! R8 R(3,4) 1.5412 estimate D2E/DX2 ! ! R9 R(3,19) 1.0944 estimate D2E/DX2 ! ! R10 R(3,20) 1.0952 estimate D2E/DX2 ! ! R11 R(4,5) 1.546 estimate D2E/DX2 ! ! R12 R(4,17) 1.0947 estimate D2E/DX2 ! ! R13 R(4,18) 1.0994 estimate D2E/DX2 ! ! R14 R(5,6) 1.5411 estimate D2E/DX2 ! ! R15 R(5,15) 1.8402 estimate D2E/DX2 ! ! R16 R(5,16) 1.0935 estimate D2E/DX2 ! ! R17 R(6,7) 1.5382 estimate D2E/DX2 ! ! R18 R(6,13) 1.8365 estimate D2E/DX2 ! ! R19 R(6,14) 1.0944 estimate D2E/DX2 ! ! R20 R(7,8) 1.5412 estimate D2E/DX2 ! ! R21 R(7,11) 1.0944 estimate D2E/DX2 ! ! R22 R(7,12) 1.0952 estimate D2E/DX2 ! ! R23 R(8,9) 1.0947 estimate D2E/DX2 ! ! R24 R(8,10) 1.0994 estimate D2E/DX2 ! ! A1 A(2,1,8) 114.1718 estimate D2E/DX2 ! ! A2 A(2,1,15) 111.9623 estimate D2E/DX2 ! ! A3 A(2,1,23) 107.7387 estimate D2E/DX2 ! ! A4 A(8,1,15) 109.3173 estimate D2E/DX2 ! ! A5 A(8,1,23) 107.941 estimate D2E/DX2 ! ! A6 A(15,1,23) 105.2321 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.7576 estimate D2E/DX2 ! ! A8 A(1,2,21) 108.5161 estimate D2E/DX2 ! ! A9 A(1,2,22) 109.4937 estimate D2E/DX2 ! ! A10 A(3,2,21) 108.9185 estimate D2E/DX2 ! ! A11 A(3,2,22) 110.0789 estimate D2E/DX2 ! ! A12 A(21,2,22) 103.3336 estimate D2E/DX2 ! ! A13 A(2,3,4) 116.3035 estimate D2E/DX2 ! ! A14 A(2,3,19) 108.4978 estimate D2E/DX2 ! ! A15 A(2,3,20) 107.1155 estimate D2E/DX2 ! ! A16 A(4,3,19) 108.9786 estimate D2E/DX2 ! ! A17 A(4,3,20) 109.9585 estimate D2E/DX2 ! ! A18 A(19,3,20) 105.4317 estimate D2E/DX2 ! ! A19 A(3,4,5) 116.4382 estimate D2E/DX2 ! ! A20 A(3,4,17) 109.1164 estimate D2E/DX2 ! ! A21 A(3,4,18) 108.2267 estimate D2E/DX2 ! ! A22 A(5,4,17) 106.5747 estimate D2E/DX2 ! ! A23 A(5,4,18) 109.3467 estimate D2E/DX2 ! ! A24 A(17,4,18) 106.7291 estimate D2E/DX2 ! ! A25 A(4,5,6) 114.1718 estimate D2E/DX2 ! ! A26 A(4,5,15) 109.3173 estimate D2E/DX2 ! ! A27 A(4,5,16) 107.941 estimate D2E/DX2 ! ! A28 A(6,5,15) 111.9623 estimate D2E/DX2 ! ! A29 A(6,5,16) 107.7387 estimate D2E/DX2 ! ! A30 A(15,5,16) 105.2321 estimate D2E/DX2 ! ! A31 A(5,6,7) 115.7576 estimate D2E/DX2 ! ! A32 A(5,6,13) 109.4937 estimate D2E/DX2 ! ! A33 A(5,6,14) 108.5161 estimate D2E/DX2 ! ! A34 A(7,6,13) 110.0789 estimate D2E/DX2 ! ! A35 A(7,6,14) 108.9185 estimate D2E/DX2 ! ! A36 A(13,6,14) 103.3336 estimate D2E/DX2 ! ! A37 A(6,7,8) 116.3035 estimate D2E/DX2 ! ! A38 A(6,7,11) 108.4978 estimate D2E/DX2 ! ! A39 A(6,7,12) 107.1155 estimate D2E/DX2 ! ! A40 A(8,7,11) 108.9786 estimate D2E/DX2 ! ! A41 A(8,7,12) 109.9585 estimate D2E/DX2 ! ! A42 A(11,7,12) 105.4317 estimate D2E/DX2 ! ! A43 A(1,8,7) 116.4382 estimate D2E/DX2 ! ! A44 A(1,8,9) 106.5747 estimate D2E/DX2 ! ! A45 A(1,8,10) 109.3467 estimate D2E/DX2 ! ! A46 A(7,8,9) 109.1164 estimate D2E/DX2 ! ! A47 A(7,8,10) 108.2267 estimate D2E/DX2 ! ! A48 A(9,8,10) 106.7291 estimate D2E/DX2 ! ! A49 A(1,15,5) 93.9624 estimate D2E/DX2 ! ! D1 D(8,1,2,3) -68.1901 estimate D2E/DX2 ! ! D2 D(8,1,2,21) 54.5779 estimate D2E/DX2 ! ! D3 D(8,1,2,22) 166.6983 estimate D2E/DX2 ! ! D4 D(15,1,2,3) 56.6967 estimate D2E/DX2 ! ! D5 D(15,1,2,21) 179.4647 estimate D2E/DX2 ! ! D6 D(15,1,2,22) -68.4149 estimate D2E/DX2 ! ! D7 D(23,1,2,3) 171.9377 estimate D2E/DX2 ! ! D8 D(23,1,2,21) -65.2944 estimate D2E/DX2 ! ! D9 D(23,1,2,22) 46.8261 estimate D2E/DX2 ! ! D10 D(2,1,8,7) 65.7484 estimate D2E/DX2 ! ! D11 D(2,1,8,9) -172.274 estimate D2E/DX2 ! ! D12 D(2,1,8,10) -57.2625 estimate D2E/DX2 ! ! D13 D(15,1,8,7) -60.531 estimate D2E/DX2 ! ! D14 D(15,1,8,9) 61.4466 estimate D2E/DX2 ! ! D15 D(15,1,8,10) 176.4581 estimate D2E/DX2 ! ! D16 D(23,1,8,7) -174.4929 estimate D2E/DX2 ! ! D17 D(23,1,8,9) -52.5153 estimate D2E/DX2 ! ! D18 D(23,1,8,10) 62.4962 estimate D2E/DX2 ! ! D19 D(2,1,15,5) -63.4691 estimate D2E/DX2 ! ! D20 D(8,1,15,5) 64.0634 estimate D2E/DX2 ! ! D21 D(23,1,15,5) 179.769 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -41.0406 estimate D2E/DX2 ! ! D23 D(1,2,3,19) -164.2645 estimate D2E/DX2 ! ! D24 D(1,2,3,20) 82.3691 estimate D2E/DX2 ! ! D25 D(21,2,3,4) -163.5959 estimate D2E/DX2 ! ! D26 D(21,2,3,19) 73.1802 estimate D2E/DX2 ! ! D27 D(21,2,3,20) -40.1861 estimate D2E/DX2 ! ! D28 D(22,2,3,4) 83.7699 estimate D2E/DX2 ! ! D29 D(22,2,3,19) -39.454 estimate D2E/DX2 ! ! D30 D(22,2,3,20) -152.8203 estimate D2E/DX2 ! ! D31 D(2,3,4,5) 43.8522 estimate D2E/DX2 ! ! D32 D(2,3,4,17) -76.7796 estimate D2E/DX2 ! ! D33 D(2,3,4,18) 167.4431 estimate D2E/DX2 ! ! D34 D(19,3,4,5) 166.826 estimate D2E/DX2 ! ! D35 D(19,3,4,17) 46.1942 estimate D2E/DX2 ! ! D36 D(19,3,4,18) -69.5831 estimate D2E/DX2 ! ! D37 D(20,3,4,5) -78.0704 estimate D2E/DX2 ! ! D38 D(20,3,4,17) 161.2978 estimate D2E/DX2 ! ! D39 D(20,3,4,18) 45.5205 estimate D2E/DX2 ! ! D40 D(3,4,5,6) 65.7484 estimate D2E/DX2 ! ! D41 D(3,4,5,15) -60.531 estimate D2E/DX2 ! ! D42 D(3,4,5,16) -174.4929 estimate D2E/DX2 ! ! D43 D(17,4,5,6) -172.274 estimate D2E/DX2 ! ! D44 D(17,4,5,15) 61.4466 estimate D2E/DX2 ! ! D45 D(17,4,5,16) -52.5153 estimate D2E/DX2 ! ! D46 D(18,4,5,6) -57.2625 estimate D2E/DX2 ! ! D47 D(18,4,5,15) 176.4581 estimate D2E/DX2 ! ! D48 D(18,4,5,16) 62.4962 estimate D2E/DX2 ! ! D49 D(4,5,6,7) -68.1901 estimate D2E/DX2 ! ! D50 D(4,5,6,13) 166.6983 estimate D2E/DX2 ! ! D51 D(4,5,6,14) 54.5779 estimate D2E/DX2 ! ! D52 D(15,5,6,7) 56.6967 estimate D2E/DX2 ! ! D53 D(15,5,6,13) -68.4149 estimate D2E/DX2 ! ! D54 D(15,5,6,14) 179.4647 estimate D2E/DX2 ! ! D55 D(16,5,6,7) 171.9377 estimate D2E/DX2 ! ! D56 D(16,5,6,13) 46.8261 estimate D2E/DX2 ! ! D57 D(16,5,6,14) -65.2944 estimate D2E/DX2 ! ! D58 D(4,5,15,1) 64.0634 estimate D2E/DX2 ! ! D59 D(6,5,15,1) -63.4691 estimate D2E/DX2 ! ! D60 D(16,5,15,1) 179.769 estimate D2E/DX2 ! ! D61 D(5,6,7,8) -41.0406 estimate D2E/DX2 ! ! D62 D(5,6,7,11) -164.2645 estimate D2E/DX2 ! ! D63 D(5,6,7,12) 82.3691 estimate D2E/DX2 ! ! D64 D(13,6,7,8) 83.7699 estimate D2E/DX2 ! ! D65 D(13,6,7,11) -39.454 estimate D2E/DX2 ! ! D66 D(13,6,7,12) -152.8203 estimate D2E/DX2 ! ! D67 D(14,6,7,8) -163.5959 estimate D2E/DX2 ! ! D68 D(14,6,7,11) 73.1802 estimate D2E/DX2 ! ! D69 D(14,6,7,12) -40.1861 estimate D2E/DX2 ! ! D70 D(6,7,8,1) 43.8522 estimate D2E/DX2 ! ! D71 D(6,7,8,9) -76.7796 estimate D2E/DX2 ! ! D72 D(6,7,8,10) 167.4431 estimate D2E/DX2 ! ! D73 D(11,7,8,1) 166.826 estimate D2E/DX2 ! ! D74 D(11,7,8,9) 46.1942 estimate D2E/DX2 ! ! D75 D(11,7,8,10) -69.5831 estimate D2E/DX2 ! ! D76 D(12,7,8,1) -78.0704 estimate D2E/DX2 ! ! D77 D(12,7,8,9) 161.2978 estimate D2E/DX2 ! ! D78 D(12,7,8,10) 45.5205 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.541145 3 6 0 1.385375 0.000000 2.209596 4 6 0 2.453321 -0.907171 1.567833 5 6 0 2.542929 -0.879417 0.024723 6 6 0 3.001081 0.472363 -0.556583 7 6 0 2.011005 1.638696 -0.396872 8 6 0 0.524009 1.309457 -0.633030 9 1 0 0.340726 1.231113 -1.709472 10 1 0 -0.077269 2.155361 -0.270390 11 1 0 2.309655 2.443155 -1.076118 12 1 0 2.148838 2.042662 0.611686 13 1 0 3.444797 0.259793 -2.325935 14 17 0 3.951673 0.747363 -0.089275 15 16 0 0.937062 -1.426363 -0.688218 16 1 0 3.267649 -1.637787 -0.284308 17 1 0 2.257791 -1.946516 1.850654 18 1 0 3.431240 -0.641792 1.994267 19 1 0 1.263981 -0.281464 3.260196 20 1 0 1.736054 1.037391 2.224481 21 17 0 -0.561649 0.872580 1.888682 22 1 0 -0.995744 -1.416191 2.153986 23 1 0 -1.031260 -0.146079 -0.333178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541145 0.000000 3 C 2.607983 1.538210 0.000000 4 C 3.049564 2.615808 1.541209 0.000000 5 C 2.690812 3.088591 2.624304 1.545959 0.000000 6 C 3.088591 3.691893 3.238113 2.591582 1.541145 7 C 2.624304 3.238113 3.141721 3.246098 2.607983 8 C 1.545959 2.591582 3.246098 3.671441 3.049564 9 H 2.134017 3.492598 4.238634 4.447026 3.508770 10 H 2.173629 2.816596 3.596559 4.377448 4.020250 11 H 3.530091 4.260701 4.197525 4.270339 3.507955 12 H 3.027232 3.107067 2.703453 3.115837 3.006389 13 H 4.164624 5.185405 4.987961 4.184049 2.763469 14 Cl 4.022716 4.339647 3.525513 2.780027 2.154987 15 S 1.840175 2.807607 3.260801 2.767376 1.840175 16 H 3.666157 4.085603 3.527726 2.151129 1.093546 17 H 3.508770 2.997055 2.163070 1.094741 2.134017 18 H 4.020250 3.520032 2.154954 1.099362 2.173629 19 H 3.507955 2.152210 1.094404 2.161048 3.530091 20 H 3.006389 2.134715 1.095160 2.174161 3.027232 21 Cl 2.154987 1.094362 2.157611 3.515750 4.022716 22 H 2.763469 1.836485 2.770996 3.535354 4.164624 23 H 1.093546 2.144277 3.511006 4.041709 3.666157 6 7 8 9 10 6 C 0.000000 7 C 1.538210 0.000000 8 C 2.615808 1.541209 0.000000 9 H 2.997055 2.163070 1.094741 0.000000 10 H 3.520032 2.154954 1.099362 1.760657 0.000000 11 H 2.152210 1.094404 2.161048 2.397262 2.535632 12 H 2.134715 1.095160 2.174161 3.052156 2.397146 13 H 1.836485 2.770996 3.535354 3.310400 4.497043 14 Cl 1.094362 2.157611 3.515750 3.987229 4.271725 15 S 2.807607 3.260801 2.767376 2.908738 3.745958 16 H 2.144277 3.511006 4.041709 4.339188 5.057335 17 H 3.492598 4.238634 4.447026 5.142660 5.174624 18 H 2.816596 3.596559 4.377448 5.174624 5.026169 19 H 4.260701 4.197525 4.270339 5.276163 4.494676 20 H 3.107067 2.703453 3.115837 4.178571 3.280606 21 Cl 4.339647 3.525513 2.780027 3.726867 2.557684 22 H 5.185405 4.987961 4.184049 4.870388 4.413296 23 H 4.085603 3.527726 2.151129 2.381845 2.492121 11 12 13 14 15 11 H 0.000000 12 H 1.742107 0.000000 13 H 2.760011 3.672567 0.000000 14 Cl 2.558475 2.327952 2.344632 0.000000 15 S 4.124033 3.897729 3.437146 3.764531 0.000000 16 H 4.266005 3.949714 2.792925 2.488948 2.374758 17 H 5.276163 4.178571 4.870388 3.726867 2.908738 18 H 4.494676 3.280606 4.413296 2.557684 3.745958 19 H 5.226912 3.633062 6.021112 4.416009 4.124033 20 H 3.633062 1.944754 4.922474 3.216605 3.897729 21 Cl 4.416009 3.216605 5.847232 4.929307 3.764531 22 H 6.021112 4.922474 6.526639 5.847232 3.437146 23 H 4.291597 3.974465 4.916391 5.068269 2.374758 16 17 18 19 20 16 H 0.000000 17 H 2.381845 0.000000 18 H 2.492121 1.760657 0.000000 19 H 4.291597 2.397262 2.535632 0.000000 20 H 3.974465 3.052156 2.397146 1.742107 0.000000 21 Cl 5.068269 3.987229 4.271725 2.558475 2.327952 22 H 4.916391 3.310400 4.497043 2.760011 3.672567 23 H 4.550626 4.339188 5.057335 4.266005 3.949714 21 22 23 21 Cl 0.000000 22 H 2.344632 0.000000 23 H 2.488948 2.792925 0.000000 Stoichiometry C8H12Cl2S Framework group C2[C2(S),X(C8H12Cl2)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961554 -0.941027 0.763316 2 6 0 -1.845867 -0.017181 -0.096698 3 6 0 -1.110003 1.111529 -0.838730 4 6 0 -0.000000 1.835721 -0.052115 5 6 0 0.961554 0.941027 0.763316 6 6 0 1.845867 0.017181 -0.096698 7 6 0 1.110003 -1.111529 -0.838730 8 6 0 -0.000000 -1.835721 -0.052115 9 1 0 0.459103 -2.530013 0.658970 10 1 0 -0.580945 -2.445015 -0.759124 11 1 0 1.848526 -1.847458 -1.171464 12 1 0 0.696621 -0.678407 -1.755735 13 1 0 3.191268 -0.681958 0.939535 14 17 0 2.382561 0.630809 -0.826800 15 16 0 0.000000 0.000000 2.018755 16 1 0 1.623174 1.594476 1.338735 17 1 0 -0.459103 2.530013 0.658970 18 1 0 0.580945 2.445015 -0.759124 19 1 0 -1.848526 1.847458 -1.171464 20 1 0 -0.696621 0.678407 -1.755735 21 17 0 -2.382561 -0.630809 -0.826800 22 1 0 -3.191268 0.681958 0.939535 23 1 0 -1.623174 -1.594476 1.338735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2554082 0.6616721 0.6219492 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 102 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 201 basis functions, 428 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1072.6238351649 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 201 RedAO= T EigKep= 1.86D-03 NBF= 102 99 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 102 99 ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=309165774. 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) = -1629.02605152 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.9992 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55552-101.55552 -88.85852 -10.27822 -10.27822 Alpha occ. eigenvalues -- -10.23151 -10.23150 -10.20969 -10.20968 -10.20544 Alpha occ. eigenvalues -- -10.20543 -9.52211 -9.52210 -7.92032 -7.28632 Alpha occ. eigenvalues -- -7.28632 -7.26955 -7.26953 -7.26694 -7.26693 Alpha occ. eigenvalues -- -5.88526 -5.88218 -5.87457 -1.14355 -1.14225 Alpha occ. eigenvalues -- -0.84672 -0.81326 -0.77199 -0.73446 -0.68983 Alpha occ. eigenvalues -- -0.66609 -0.63583 -0.58833 -0.58477 -0.57441 Alpha occ. eigenvalues -- -0.54910 -0.51515 -0.50957 -0.49887 -0.49479 Alpha occ. eigenvalues -- -0.45171 -0.45064 -0.42079 -0.41168 -0.38659 Alpha occ. eigenvalues -- -0.38619 -0.36046 -0.35312 -0.33273 -0.32487 Alpha occ. eigenvalues -- -0.26438 -0.25035 -0.20773 -0.20506 -0.20284 Alpha virt. eigenvalues -- -0.05128 -0.04343 0.03948 0.06796 0.08318 Alpha virt. eigenvalues -- 0.09826 0.10507 0.12701 0.12841 0.13569 Alpha virt. eigenvalues -- 0.14185 0.14198 0.14711 0.15443 0.16477 Alpha virt. eigenvalues -- 0.18601 0.18922 0.19962 0.20535 0.20585 Alpha virt. eigenvalues -- 0.22198 0.24656 0.24720 0.26883 0.34358 Alpha virt. eigenvalues -- 0.36942 0.37786 0.40508 0.41372 0.42752 Alpha virt. eigenvalues -- 0.43733 0.44650 0.45091 0.46014 0.46370 Alpha virt. eigenvalues -- 0.48469 0.50804 0.51666 0.54035 0.56336 Alpha virt. eigenvalues -- 0.57089 0.59514 0.59766 0.63725 0.64608 Alpha virt. eigenvalues -- 0.65063 0.65661 0.67848 0.68699 0.70801 Alpha virt. eigenvalues -- 0.71191 0.73070 0.75646 0.76271 0.78232 Alpha virt. eigenvalues -- 0.80933 0.82183 0.82710 0.84355 0.84455 Alpha virt. eigenvalues -- 0.85356 0.86066 0.87206 0.87374 0.87819 Alpha virt. eigenvalues -- 0.88758 0.90085 0.92315 0.93374 0.94631 Alpha virt. eigenvalues -- 0.95558 0.96766 0.97536 0.99893 1.00756 Alpha virt. eigenvalues -- 1.01196 1.03013 1.05839 1.07917 1.08268 Alpha virt. eigenvalues -- 1.13940 1.14916 1.17391 1.17562 1.18731 Alpha virt. eigenvalues -- 1.28185 1.29462 1.33721 1.35817 1.46509 Alpha virt. eigenvalues -- 1.55030 1.56774 1.60318 1.65580 1.67637 Alpha virt. eigenvalues -- 1.69340 1.70815 1.72035 1.76958 1.80044 Alpha virt. eigenvalues -- 1.85378 1.86277 1.87485 1.91768 1.92348 Alpha virt. eigenvalues -- 1.93504 1.94035 1.98689 2.05387 2.07772 Alpha virt. eigenvalues -- 2.08381 2.12446 2.14380 2.19606 2.20269 Alpha virt. eigenvalues -- 2.27708 2.30058 2.31732 2.32946 2.34308 Alpha virt. eigenvalues -- 2.36236 2.38770 2.45180 2.47774 2.50064 Alpha virt. eigenvalues -- 2.54102 2.56942 2.59539 2.60350 2.69397 Alpha virt. eigenvalues -- 2.71584 2.80297 2.81400 3.25987 3.26083 Alpha virt. eigenvalues -- 3.93973 4.11657 4.20027 4.24954 4.31912 Alpha virt. eigenvalues -- 4.34056 4.36844 4.50110 4.61085 4.63955 Alpha virt. eigenvalues -- 4.67519 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.526405 0.430878 -0.078897 -0.006346 -0.003648 -0.014183 2 C 0.430878 5.161790 0.446357 -0.029508 -0.014183 -0.002311 3 C -0.078897 0.446357 5.394069 0.314088 -0.041077 -0.000244 4 C -0.006346 -0.029508 0.314088 5.145154 0.324441 -0.060017 5 C -0.003648 -0.014183 -0.041077 0.324441 5.526405 0.430878 6 C -0.014183 -0.002311 -0.000244 -0.060017 0.430878 5.161790 7 C -0.041077 -0.000244 0.006843 -0.008549 -0.078897 0.446357 8 C 0.324441 -0.060017 -0.008549 0.000013 -0.006346 -0.029508 9 H -0.031478 0.005333 -0.000239 0.000144 -0.001278 -0.002689 10 H -0.038014 -0.010181 0.000371 -0.000111 0.000201 0.004515 11 H 0.003485 -0.000051 0.000112 0.000044 0.003553 -0.027109 12 H -0.004405 0.000920 -0.007385 0.001812 -0.004540 -0.064079 13 H -0.000592 0.000016 -0.000113 0.002175 -0.029785 0.261747 14 Cl 0.000763 0.001010 -0.008588 0.025901 -0.288647 0.000838 15 S 0.232640 -0.044515 -0.015642 -0.047354 0.232640 -0.044515 16 H 0.002814 0.000190 0.004886 -0.038229 0.363253 -0.032842 17 H -0.001278 -0.002689 -0.031176 0.378632 -0.031478 0.005333 18 H 0.000201 0.004515 -0.035460 0.347363 -0.038014 -0.010181 19 H 0.003553 -0.027109 0.355601 -0.019885 0.003485 -0.000051 20 H -0.004540 -0.064079 0.357463 -0.039332 -0.004405 0.000920 21 Cl -0.288647 0.000838 -0.275233 0.015106 0.000763 0.001010 22 H -0.029785 0.261747 -0.021347 0.000096 -0.000592 0.000016 23 H 0.363253 -0.032842 0.004451 0.000043 0.002814 0.000190 7 8 9 10 11 12 1 C -0.041077 0.324441 -0.031478 -0.038014 0.003485 -0.004405 2 C -0.000244 -0.060017 0.005333 -0.010181 -0.000051 0.000920 3 C 0.006843 -0.008549 -0.000239 0.000371 0.000112 -0.007385 4 C -0.008549 0.000013 0.000144 -0.000111 0.000044 0.001812 5 C -0.078897 -0.006346 -0.001278 0.000201 0.003553 -0.004540 6 C 0.446357 -0.029508 -0.002689 0.004515 -0.027109 -0.064079 7 C 5.394069 0.314088 -0.031176 -0.035460 0.355601 0.357463 8 C 0.314088 5.145154 0.378632 0.347363 -0.019885 -0.039332 9 H -0.031176 0.378632 0.529598 -0.030935 -0.006228 0.004982 10 H -0.035460 0.347363 -0.030935 0.600120 -0.001646 -0.005141 11 H 0.355601 -0.019885 -0.006228 -0.001646 0.532255 -0.033267 12 H 0.357463 -0.039332 0.004982 -0.005141 -0.033267 0.610338 13 H -0.021347 0.000096 0.001261 -0.000011 0.000719 0.002641 14 Cl -0.275233 0.015106 0.000373 -0.001109 0.011523 0.022977 15 S -0.015642 -0.047354 0.001759 0.006868 -0.000524 0.000669 16 H 0.004451 0.000043 -0.000020 0.000009 -0.000142 -0.000093 17 H -0.000239 0.000144 -0.000001 -0.000003 0.000004 0.000020 18 H 0.000371 -0.000111 -0.000003 -0.000000 -0.000008 0.000080 19 H 0.000112 0.000044 0.000004 -0.000008 -0.000006 0.000282 20 H -0.007385 0.001812 0.000020 0.000080 0.000282 0.009310 21 Cl -0.008588 0.025901 -0.001308 0.012901 -0.000145 0.003300 22 H -0.000113 0.002175 0.000005 0.000016 0.000000 0.000018 23 H 0.004886 -0.038229 -0.004231 -0.002702 -0.000096 -0.000106 13 14 15 16 17 18 1 C -0.000592 0.000763 0.232640 0.002814 -0.001278 0.000201 2 C 0.000016 0.001010 -0.044515 0.000190 -0.002689 0.004515 3 C -0.000113 -0.008588 -0.015642 0.004886 -0.031176 -0.035460 4 C 0.002175 0.025901 -0.047354 -0.038229 0.378632 0.347363 5 C -0.029785 -0.288647 0.232640 0.363253 -0.031478 -0.038014 6 C 0.261747 0.000838 -0.044515 -0.032842 0.005333 -0.010181 7 C -0.021347 -0.275233 -0.015642 0.004451 -0.000239 0.000371 8 C 0.000096 0.015106 -0.047354 0.000043 0.000144 -0.000111 9 H 0.001261 0.000373 0.001759 -0.000020 -0.000001 -0.000003 10 H -0.000011 -0.001109 0.006868 0.000009 -0.000003 -0.000000 11 H 0.000719 0.011523 -0.000524 -0.000142 0.000004 -0.000008 12 H 0.002641 0.022977 0.000669 -0.000093 0.000020 0.000080 13 H 1.122705 -0.134962 0.006248 0.000113 0.000005 0.000016 14 Cl -0.134962 17.256553 0.021002 0.007122 -0.001308 0.012901 15 S 0.006248 0.021002 15.628173 -0.033735 0.001759 0.006868 16 H 0.000113 0.007122 -0.033735 0.535796 -0.004231 -0.002702 17 H 0.000005 -0.001308 0.001759 -0.004231 0.529598 -0.030935 18 H 0.000016 0.012901 0.006868 -0.002702 -0.030935 0.600120 19 H 0.000000 -0.000145 -0.000524 -0.000096 -0.006228 -0.001646 20 H 0.000018 0.003300 0.000669 -0.000106 0.004982 -0.005141 21 Cl -0.000002 -0.000119 0.021002 -0.000023 0.000373 -0.001109 22 H -0.000000 -0.000002 0.006248 -0.000018 0.001261 -0.000011 23 H -0.000018 -0.000023 -0.033735 -0.000063 -0.000020 0.000009 19 20 21 22 23 1 C 0.003553 -0.004540 -0.288647 -0.029785 0.363253 2 C -0.027109 -0.064079 0.000838 0.261747 -0.032842 3 C 0.355601 0.357463 -0.275233 -0.021347 0.004451 4 C -0.019885 -0.039332 0.015106 0.000096 0.000043 5 C 0.003485 -0.004405 0.000763 -0.000592 0.002814 6 C -0.000051 0.000920 0.001010 0.000016 0.000190 7 C 0.000112 -0.007385 -0.008588 -0.000113 0.004886 8 C 0.000044 0.001812 0.025901 0.002175 -0.038229 9 H 0.000004 0.000020 -0.001308 0.000005 -0.004231 10 H -0.000008 0.000080 0.012901 0.000016 -0.002702 11 H -0.000006 0.000282 -0.000145 0.000000 -0.000096 12 H 0.000282 0.009310 0.003300 0.000018 -0.000106 13 H 0.000000 0.000018 -0.000002 -0.000000 -0.000018 14 Cl -0.000145 0.003300 -0.000119 -0.000002 -0.000023 15 S -0.000524 0.000669 0.021002 0.006248 -0.033735 16 H -0.000096 -0.000106 -0.000023 -0.000018 -0.000063 17 H -0.006228 0.004982 0.000373 0.001261 -0.000020 18 H -0.001646 -0.005141 -0.001109 -0.000011 0.000009 19 H 0.532255 -0.033267 0.011523 0.000719 -0.000142 20 H -0.033267 0.610338 0.022977 0.002641 -0.000093 21 Cl 0.011523 0.022977 17.256553 -0.134962 0.007122 22 H 0.000719 0.002641 -0.134962 1.122705 0.000113 23 H -0.000142 -0.000093 0.007122 0.000113 0.535796 Mulliken charges: 1 1 C -0.345541 2 C -0.025865 3 C -0.360292 4 C -0.305681 5 C -0.345541 6 C -0.025865 7 C -0.360292 8 C -0.305681 9 H 0.187476 10 H 0.152880 11 H 0.181527 12 H 0.143535 13 H -0.210929 14 Cl 0.330769 15 S 0.116994 16 H 0.193623 17 H 0.187476 18 H 0.152880 19 H 0.181527 20 H 0.143535 21 Cl 0.330769 22 H -0.210929 23 H 0.193623 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.151918 2 C -0.236794 3 C -0.035230 4 C 0.034675 5 C -0.151918 6 C -0.236794 7 C -0.035230 8 C 0.034675 14 Cl 0.330769 15 S 0.116994 21 Cl 0.330769 Electronic spatial extent (au): = 2103.4220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -4.1394 Tot= 4.1394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.6069 YY= -82.2626 ZZ= -92.3069 XY= 5.9593 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2148 YY= 8.1296 ZZ= -1.9148 XY= 5.9593 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -26.9074 XYY= 0.0000 XXY= -0.0000 XXZ= -23.8784 XZZ= 0.0000 YZZ= -0.0000 YYZ= -4.1228 XYZ= 12.3817 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1575.5712 YYYY= -637.4180 ZZZZ= -698.9467 XXXY= -26.6770 XXXZ= -0.0000 YYYX= -76.7690 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -354.5822 XXZZ= -376.6322 YYZZ= -212.2733 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.0781 N-N= 1.072623835165D+03 E-N=-6.000616485815D+03 KE= 1.630376475215D+03 Symmetry A KE= 9.375250020015D+02 Symmetry B KE= 6.928514732139D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.026901248 -0.052427675 -0.046189415 2 6 0.961268326 -1.503442752 -0.593395795 3 6 0.050795566 -0.055144745 -0.005627717 4 6 0.004518580 0.000712452 0.006686544 5 6 -0.058765180 -0.041587047 -0.020566273 6 6 -1.630719535 -0.471777104 -0.809120285 7 6 -0.068348309 0.003355268 -0.031145695 8 6 -0.001591342 0.007924383 -0.000553911 9 1 -0.000543101 -0.001215704 0.001559937 10 1 -0.000891200 0.000502095 -0.002170740 11 1 0.002308678 -0.002355564 -0.001965721 12 1 0.001636462 -0.002613620 0.000098901 13 1 -0.033102058 -0.001468636 0.029346421 14 17 1.791156903 0.512496944 0.834463053 15 16 -0.002399740 -0.007080448 -0.005027512 16 1 0.001922203 0.002952941 -0.002087016 17 1 0.000420794 0.000854835 -0.001816174 18 1 0.000329636 -0.002158995 0.000994249 19 1 -0.003551658 -0.001311856 -0.000638351 20 1 -0.002469098 0.000156923 -0.001843293 21 17 -1.074357779 1.602423225 0.667248027 22 1 0.036514166 0.011536082 -0.022197974 23 1 -0.001033562 -0.000331000 0.003948740 ------------------------------------------------------------------- Cartesian Forces: Max 1.791156903 RMS 0.472952342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.040959759 RMS 0.235280476 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00366 0.00373 0.00498 0.00918 0.01881 Eigenvalues --- 0.02125 0.02926 0.03465 0.03530 0.03873 Eigenvalues --- 0.04099 0.04307 0.04593 0.04617 0.04735 Eigenvalues --- 0.04877 0.05088 0.05317 0.05506 0.05718 Eigenvalues --- 0.05718 0.05855 0.06681 0.07235 0.07412 Eigenvalues --- 0.08271 0.08506 0.08878 0.08882 0.08922 Eigenvalues --- 0.08923 0.09462 0.09864 0.11050 0.11787 Eigenvalues --- 0.13702 0.15187 0.15766 0.17925 0.20302 Eigenvalues --- 0.20443 0.22253 0.23076 0.25791 0.26431 Eigenvalues --- 0.27115 0.27918 0.28164 0.28203 0.28308 Eigenvalues --- 0.28335 0.33753 0.33753 0.34223 0.34223 Eigenvalues --- 0.34270 0.34270 0.34309 0.34309 0.34406 Eigenvalues --- 0.34406 10.65036 10.65036 RFO step: Lambda=-7.61309934D-01 EMin= 3.66313961D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03312524 RMS(Int)= 0.00061831 Iteration 2 RMS(Cart)= 0.00057329 RMS(Int)= 0.00016169 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00016169 ClnCor: largest displacement from symmetrization is 8.66D-10 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91234 0.04916 0.00000 0.04733 0.04744 2.95978 R2 2.92144 0.00025 0.00000 -0.00005 -0.00015 2.92129 R3 3.47743 0.00524 0.00000 0.00427 0.00417 3.48159 R4 2.06650 -0.00018 0.00000 -0.00017 -0.00017 2.06634 R5 2.90680 0.04350 0.00000 0.04214 0.04226 2.94905 R6 2.06804 2.04096 0.00000 0.17885 0.17885 2.24689 R7 3.47045 -0.03610 0.00000 -0.04411 -0.04411 3.42635 R8 2.91246 0.00031 0.00000 0.00077 0.00077 2.91323 R9 2.06812 0.00012 0.00000 0.00011 0.00011 2.06823 R10 2.06955 -0.00067 0.00000 -0.00060 -0.00060 2.06895 R11 2.92144 0.00025 0.00000 -0.00005 -0.00015 2.92129 R12 2.06876 -0.00136 0.00000 -0.00123 -0.00123 2.06753 R13 2.07749 0.00016 0.00000 0.00014 0.00014 2.07764 R14 2.91234 0.04916 0.00000 0.04733 0.04744 2.95978 R15 3.47743 0.00524 0.00000 0.00427 0.00417 3.48159 R16 2.06650 -0.00018 0.00000 -0.00017 -0.00017 2.06634 R17 2.90680 0.04350 0.00000 0.04214 0.04226 2.94905 R18 3.47045 -0.03610 0.00000 -0.04411 -0.04411 3.42635 R19 2.06804 2.04096 0.00000 0.17885 0.17885 2.24689 R20 2.91246 0.00031 0.00000 0.00077 0.00077 2.91323 R21 2.06812 0.00012 0.00000 0.00011 0.00011 2.06823 R22 2.06955 -0.00067 0.00000 -0.00060 -0.00060 2.06895 R23 2.06876 -0.00136 0.00000 -0.00123 -0.00123 2.06753 R24 2.07749 0.00016 0.00000 0.00014 0.00014 2.07764 A1 1.99267 0.00325 0.00000 0.00339 0.00338 1.99605 A2 1.95411 0.00810 0.00000 0.01041 0.01066 1.96477 A3 1.88040 -0.00714 0.00000 -0.00789 -0.00791 1.87249 A4 1.90795 -0.00522 0.00000 -0.00653 -0.00679 1.90116 A5 1.88393 0.00085 0.00000 0.00114 0.00121 1.88514 A6 1.83665 -0.00040 0.00000 -0.00121 -0.00124 1.83540 A7 2.02035 -0.02625 0.00000 -0.02682 -0.02707 1.99328 A8 1.89396 0.02545 0.00000 0.02955 0.02968 1.92364 A9 1.91103 -0.00691 0.00000 -0.01076 -0.01153 1.89950 A10 1.90099 0.02441 0.00000 0.02791 0.02800 1.92898 A11 1.92124 -0.00946 0.00000 -0.01317 -0.01383 1.90741 A12 1.80351 -0.00382 0.00000 -0.00290 -0.00264 1.80088 A13 2.02988 0.01579 0.00000 0.01784 0.01807 2.04795 A14 1.89364 -0.00845 0.00000 -0.00903 -0.00906 1.88459 A15 1.86952 -0.00532 0.00000 -0.00653 -0.00667 1.86284 A16 1.90204 -0.00475 0.00000 -0.00546 -0.00549 1.89655 A17 1.91914 -0.00169 0.00000 -0.00157 -0.00163 1.91751 A18 1.84013 0.00337 0.00000 0.00356 0.00355 1.84368 A19 2.03223 0.00677 0.00000 0.00601 0.00588 2.03811 A20 1.90444 -0.00296 0.00000 -0.00222 -0.00215 1.90229 A21 1.88891 0.00007 0.00000 0.00004 0.00005 1.88896 A22 1.86008 -0.00232 0.00000 -0.00292 -0.00292 1.85716 A23 1.90846 -0.00249 0.00000 -0.00148 -0.00141 1.90705 A24 1.86277 0.00045 0.00000 0.00012 0.00010 1.86287 A25 1.99267 0.00325 0.00000 0.00339 0.00338 1.99605 A26 1.90795 -0.00522 0.00000 -0.00653 -0.00679 1.90116 A27 1.88393 0.00085 0.00000 0.00114 0.00121 1.88514 A28 1.95411 0.00810 0.00000 0.01041 0.01066 1.96477 A29 1.88040 -0.00714 0.00000 -0.00789 -0.00791 1.87249 A30 1.83665 -0.00040 0.00000 -0.00121 -0.00124 1.83540 A31 2.02035 -0.02625 0.00000 -0.02682 -0.02707 1.99328 A32 1.91103 -0.00691 0.00000 -0.01076 -0.01153 1.89950 A33 1.89396 0.02545 0.00000 0.02955 0.02968 1.92364 A34 1.92124 -0.00946 0.00000 -0.01317 -0.01383 1.90741 A35 1.90099 0.02441 0.00000 0.02791 0.02800 1.92898 A36 1.80351 -0.00382 0.00000 -0.00290 -0.00264 1.80088 A37 2.02988 0.01579 0.00000 0.01784 0.01807 2.04795 A38 1.89364 -0.00845 0.00000 -0.00903 -0.00906 1.88459 A39 1.86952 -0.00532 0.00000 -0.00653 -0.00667 1.86284 A40 1.90204 -0.00475 0.00000 -0.00546 -0.00549 1.89655 A41 1.91914 -0.00169 0.00000 -0.00157 -0.00163 1.91751 A42 1.84013 0.00337 0.00000 0.00356 0.00355 1.84368 A43 2.03223 0.00677 0.00000 0.00601 0.00588 2.03811 A44 1.86008 -0.00232 0.00000 -0.00292 -0.00292 1.85716 A45 1.90846 -0.00249 0.00000 -0.00148 -0.00141 1.90705 A46 1.90444 -0.00296 0.00000 -0.00222 -0.00215 1.90229 A47 1.88891 0.00007 0.00000 0.00004 0.00005 1.88896 A48 1.86277 0.00045 0.00000 0.00012 0.00010 1.86287 A49 1.63995 0.00926 0.00000 0.00918 0.00914 1.64909 D1 -1.19014 -0.02557 0.00000 -0.03052 -0.03024 -1.22038 D2 0.95256 0.00807 0.00000 0.01056 0.01064 0.96321 D3 2.90943 0.01328 0.00000 0.01702 0.01694 2.92637 D4 0.98954 -0.02333 0.00000 -0.02804 -0.02785 0.96169 D5 3.13225 0.01030 0.00000 0.01304 0.01304 -3.13790 D6 -1.19407 0.01551 0.00000 0.01950 0.01933 -1.17474 D7 3.00088 -0.02367 0.00000 -0.02856 -0.02833 2.97255 D8 -1.13960 0.00996 0.00000 0.01252 0.01256 -1.12705 D9 0.81727 0.01517 0.00000 0.01899 0.01885 0.83612 D10 1.14753 0.00787 0.00000 0.00862 0.00863 1.15615 D11 -3.00675 0.00672 0.00000 0.00746 0.00746 -2.99929 D12 -0.99942 0.00480 0.00000 0.00533 0.00535 -0.99407 D13 -1.05646 -0.00119 0.00000 -0.00257 -0.00267 -1.05914 D14 1.07244 -0.00234 0.00000 -0.00373 -0.00384 1.06861 D15 3.07978 -0.00426 0.00000 -0.00587 -0.00595 3.07383 D16 -3.04548 0.00150 0.00000 0.00159 0.00160 -3.04387 D17 -0.91657 0.00034 0.00000 0.00042 0.00043 -0.91613 D18 1.09076 -0.00158 0.00000 -0.00171 -0.00168 1.08909 D19 -1.10774 -0.00324 0.00000 -0.00288 -0.00279 -1.11053 D20 1.11812 0.00307 0.00000 0.00433 0.00438 1.12250 D21 3.13756 0.00139 0.00000 0.00195 0.00197 3.13953 D22 -0.71629 0.02059 0.00000 0.02549 0.02532 -0.69098 D23 -2.86696 0.02232 0.00000 0.02716 0.02697 -2.83998 D24 1.43761 0.02511 0.00000 0.03062 0.03042 1.46804 D25 -2.85529 -0.01357 0.00000 -0.01645 -0.01645 -2.87174 D26 1.27724 -0.01184 0.00000 -0.01478 -0.01480 1.26244 D27 -0.70138 -0.00904 0.00000 -0.01131 -0.01134 -0.71272 D28 1.46206 -0.01724 0.00000 -0.02115 -0.02094 1.44113 D29 -0.68860 -0.01551 0.00000 -0.01947 -0.01928 -0.70788 D30 -2.66722 -0.01271 0.00000 -0.01601 -0.01583 -2.68305 D31 0.76537 0.00253 0.00000 0.00163 0.00156 0.76693 D32 -1.34006 0.00318 0.00000 0.00303 0.00300 -1.33706 D33 2.92243 0.00418 0.00000 0.00405 0.00400 2.92644 D34 2.91166 -0.00105 0.00000 -0.00182 -0.00184 2.90983 D35 0.80624 -0.00040 0.00000 -0.00042 -0.00040 0.80584 D36 -1.21445 0.00060 0.00000 0.00060 0.00060 -1.21385 D37 -1.36259 -0.00062 0.00000 -0.00149 -0.00155 -1.36414 D38 2.81518 0.00004 0.00000 -0.00009 -0.00011 2.81506 D39 0.79448 0.00104 0.00000 0.00093 0.00089 0.79537 D40 1.14753 0.00787 0.00000 0.00862 0.00863 1.15615 D41 -1.05646 -0.00119 0.00000 -0.00257 -0.00267 -1.05914 D42 -3.04548 0.00150 0.00000 0.00159 0.00160 -3.04387 D43 -3.00675 0.00672 0.00000 0.00746 0.00746 -2.99929 D44 1.07244 -0.00234 0.00000 -0.00373 -0.00384 1.06861 D45 -0.91657 0.00034 0.00000 0.00042 0.00043 -0.91613 D46 -0.99942 0.00480 0.00000 0.00533 0.00535 -0.99407 D47 3.07978 -0.00426 0.00000 -0.00587 -0.00595 3.07383 D48 1.09076 -0.00158 0.00000 -0.00171 -0.00168 1.08909 D49 -1.19014 -0.02557 0.00000 -0.03052 -0.03024 -1.22038 D50 2.90943 0.01328 0.00000 0.01702 0.01694 2.92637 D51 0.95256 0.00807 0.00000 0.01056 0.01064 0.96321 D52 0.98954 -0.02333 0.00000 -0.02804 -0.02785 0.96169 D53 -1.19407 0.01551 0.00000 0.01950 0.01933 -1.17474 D54 3.13225 0.01030 0.00000 0.01304 0.01304 -3.13790 D55 3.00088 -0.02367 0.00000 -0.02856 -0.02833 2.97255 D56 0.81727 0.01517 0.00000 0.01899 0.01885 0.83612 D57 -1.13960 0.00996 0.00000 0.01252 0.01256 -1.12705 D58 1.11812 0.00307 0.00000 0.00433 0.00438 1.12250 D59 -1.10774 -0.00324 0.00000 -0.00288 -0.00279 -1.11053 D60 3.13756 0.00139 0.00000 0.00195 0.00197 3.13953 D61 -0.71629 0.02059 0.00000 0.02549 0.02532 -0.69098 D62 -2.86696 0.02232 0.00000 0.02716 0.02697 -2.83998 D63 1.43761 0.02511 0.00000 0.03062 0.03042 1.46804 D64 1.46206 -0.01724 0.00000 -0.02115 -0.02094 1.44113 D65 -0.68860 -0.01551 0.00000 -0.01947 -0.01928 -0.70788 D66 -2.66722 -0.01271 0.00000 -0.01601 -0.01583 -2.68305 D67 -2.85529 -0.01357 0.00000 -0.01645 -0.01645 -2.87174 D68 1.27724 -0.01184 0.00000 -0.01478 -0.01480 1.26244 D69 -0.70138 -0.00904 0.00000 -0.01131 -0.01134 -0.71272 D70 0.76537 0.00253 0.00000 0.00163 0.00156 0.76693 D71 -1.34006 0.00318 0.00000 0.00303 0.00300 -1.33706 D72 2.92243 0.00418 0.00000 0.00405 0.00400 2.92644 D73 2.91166 -0.00105 0.00000 -0.00182 -0.00184 2.90983 D74 0.80624 -0.00040 0.00000 -0.00042 -0.00040 0.80584 D75 -1.21445 0.00060 0.00000 0.00060 0.00060 -1.21385 D76 -1.36259 -0.00062 0.00000 -0.00149 -0.00155 -1.36414 D77 2.81518 0.00004 0.00000 -0.00009 -0.00011 2.81506 D78 0.79448 0.00104 0.00000 0.00093 0.00089 0.79537 Item Value Threshold Converged? Maximum Force 2.040960 0.000450 NO RMS Force 0.235280 0.000300 NO Maximum Displacement 0.236740 0.001800 NO RMS Displacement 0.033318 0.001200 NO Predicted change in Energy=-4.185085D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007767 -0.000079 -0.002882 2 6 0 -0.024902 0.013239 1.563216 3 6 0 1.390905 -0.017521 2.218905 4 6 0 2.454013 -0.923075 1.565944 5 6 0 2.548704 -0.885215 0.023432 6 6 0 3.034553 0.484412 -0.560699 7 6 0 2.001692 1.645054 -0.414108 8 6 0 0.516195 1.304347 -0.646062 9 1 0 0.335496 1.213025 -1.721256 10 1 0 -0.089965 2.151332 -0.293994 11 1 0 2.290040 2.443180 -1.105263 12 1 0 2.135589 2.061270 0.589641 13 1 0 3.440702 0.262028 -2.313719 14 17 0 4.076951 0.790557 -0.077569 15 16 0 0.937309 -1.425636 -0.687702 16 1 0 3.269035 -1.645895 -0.289841 17 1 0 2.251203 -1.963298 1.837679 18 1 0 3.433430 -0.668759 1.995861 19 1 0 1.272159 -0.315235 3.265380 20 1 0 1.748660 1.016886 2.245179 21 17 0 -0.647586 0.945461 1.959396 22 1 0 -0.987663 -1.406664 2.150122 23 1 0 -1.037489 -0.152260 -0.337791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566248 0.000000 3 C 2.625438 1.560571 0.000000 4 C 3.061616 2.649851 1.541618 0.000000 5 C 2.705495 3.130751 2.629353 1.545879 0.000000 6 C 3.130751 3.754102 3.267983 2.615464 1.566248 7 C 2.629353 3.267983 3.173322 3.274215 2.625438 8 C 1.545879 2.615464 3.274215 3.689107 3.061616 9 H 2.131259 3.515272 4.260634 4.456088 3.513522 10 H 2.172573 2.832827 3.634771 4.402632 4.035337 11 H 3.530535 4.287697 4.232444 4.300454 3.524070 12 H 3.032197 3.132092 2.744162 3.156085 3.028701 13 H 4.159400 5.206048 4.982419 4.174902 2.752108 14 Cl 4.161202 4.485710 3.625137 2.876038 2.270231 15 S 1.842379 2.839515 3.261426 2.762585 1.842379 16 H 3.678109 4.127538 3.531683 2.151899 1.093458 17 H 3.513522 3.026992 2.161364 1.094091 2.131259 18 H 4.035337 3.551389 2.155405 1.099438 2.172573 19 H 3.524070 2.165092 1.094461 2.157390 3.530535 20 H 3.028701 2.148930 1.094841 2.173092 3.032197 21 Cl 2.270231 1.189005 2.269389 3.642272 4.161202 22 H 2.752108 1.813144 2.755365 3.524238 4.159400 23 H 1.093458 2.160221 3.528732 4.050796 3.678109 6 7 8 9 10 6 C 0.000000 7 C 1.560571 0.000000 8 C 2.649851 1.541618 0.000000 9 H 3.026992 2.161364 1.094091 0.000000 10 H 3.551389 2.155405 1.099438 1.760260 0.000000 11 H 2.165092 1.094461 2.157390 2.390182 2.531354 12 H 2.148930 1.094841 2.173092 3.049606 2.396249 13 H 1.813144 2.755365 3.524238 3.301168 4.484904 14 Cl 1.189005 2.269389 3.642272 4.108366 4.388819 15 S 2.839515 3.261426 2.762585 2.897058 3.742325 16 H 2.160221 3.528732 4.050796 4.339127 5.069697 17 H 3.515272 4.260634 4.456088 5.140523 5.191847 18 H 2.832827 3.634771 4.402632 5.191847 5.060698 19 H 4.287697 4.232444 4.300454 5.299006 4.539657 20 H 3.132092 2.744162 3.156085 4.215223 3.333903 21 Cl 4.485710 3.625137 2.876038 3.819063 2.615881 22 H 5.206048 4.982419 4.174902 4.858095 4.408957 23 H 4.127538 3.531683 2.151899 2.379720 2.491236 11 12 13 14 15 11 H 0.000000 12 H 1.744251 0.000000 13 H 2.746236 3.656514 0.000000 14 Cl 2.642039 2.414284 2.384224 0.000000 15 S 4.119705 3.902049 3.429157 3.891159 0.000000 16 H 4.282976 3.975080 2.786705 2.575672 2.375658 17 H 5.299006 4.215223 4.858095 3.819063 2.897058 18 H 4.539657 3.333903 4.408957 2.615881 3.742325 19 H 5.267585 3.681422 6.013498 4.501659 4.119705 20 H 3.681422 1.995308 4.921013 3.296561 3.902049 21 Cl 4.501659 3.296561 5.953208 5.147277 3.891159 22 H 6.013498 4.921013 6.505446 5.953208 3.429157 23 H 4.289262 3.978476 4.912242 5.207121 2.375658 16 17 18 19 20 16 H 0.000000 17 H 2.379720 0.000000 18 H 2.491236 1.760260 0.000000 19 H 4.289262 2.390182 2.531354 0.000000 20 H 3.978476 3.049606 2.396249 1.744251 0.000000 21 Cl 5.207121 4.108366 4.388819 2.642039 2.414284 22 H 4.912242 3.301168 4.484904 2.746236 3.656514 23 H 4.558442 4.339127 5.069697 4.282976 3.975080 21 22 23 21 Cl 0.000000 22 H 2.384224 0.000000 23 H 2.575672 2.786705 0.000000 Stoichiometry C8H12Cl2S Framework group C2[C2(S),X(C8H12Cl2)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933822 -0.978725 0.787926 2 6 0 -0.000000 -1.877051 -0.091916 3 6 0 -1.145336 -1.098043 -0.810758 4 6 0 -1.844396 0.024114 -0.017874 5 6 0 -0.933822 0.978725 0.787926 6 6 0 0.000000 1.877051 -0.091916 7 6 0 1.145336 1.098043 -0.810758 8 6 0 1.844396 -0.024114 -0.017874 9 1 0 2.534803 0.425462 0.702025 10 1 0 2.455474 -0.610993 -0.718532 11 1 0 1.899745 1.824234 -1.129124 12 1 0 0.719103 0.691523 -1.733657 13 1 0 0.720495 3.171923 0.952922 14 17 0 -0.644414 2.491655 -0.879776 15 16 0 -0.000000 0.000000 2.038700 16 1 0 -1.574955 1.647533 1.368698 17 1 0 -2.534803 -0.425462 0.702025 18 1 0 -2.455474 0.610993 -0.718532 19 1 0 -1.899745 -1.824234 -1.129124 20 1 0 -0.719103 -0.691523 -1.733657 21 17 0 0.644414 -2.491655 -0.879776 22 1 0 -0.720495 -3.171923 0.952922 23 1 0 1.574955 -1.647533 1.368698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210555 0.6256222 0.5861129 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 102 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 201 basis functions, 428 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1046.8244672451 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 201 RedAO= T EigKep= 2.47D-03 NBF= 102 99 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 102 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/534375/Gau-8608.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.710537 -0.000000 0.000000 -0.703660 Ang= -89.44 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 symmetry-blocked form, NReq=309165774. 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) = -1629.63390562 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.018270881 -0.037469246 -0.020962776 2 6 0.603227186 -0.928850208 -0.383546125 3 6 0.024251155 -0.038531030 -0.007965778 4 6 0.002064847 0.001070918 0.004111600 5 6 -0.037597399 -0.019553763 -0.019526736 6 6 -1.020534111 -0.302416410 -0.490721732 7 6 -0.039309873 -0.005899808 -0.023582591 8 6 -0.000101189 0.004722867 0.000002310 9 1 -0.000716681 -0.000805591 0.000666842 10 1 -0.000007780 0.000420123 -0.001711602 11 1 0.001923531 -0.001086845 -0.001033126 12 1 0.001676037 -0.001790722 0.001025490 13 1 -0.032071795 0.000018931 0.039840545 14 17 1.122390340 0.327277070 0.496750981 15 16 -0.000839555 -0.002477111 -0.001758887 16 1 0.001687924 0.001707024 -0.001267760 17 1 0.000475946 0.000095301 -0.001171187 18 1 -0.000326255 -0.001405697 0.001011789 19 1 -0.002412744 -0.000356582 0.000008213 20 1 -0.001883077 0.001179850 -0.001459243 21 17 -0.678429370 0.982632466 0.433357726 22 1 0.039372592 0.021522115 -0.024545203 23 1 -0.001110608 -0.000003650 0.002477250 ------------------------------------------------------------------- Cartesian Forces: Max 1.122390340 RMS 0.294606932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.270111336 RMS 0.146474789 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.08D-01 DEPred=-4.19D-01 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4633D-01 Trust test= 1.45D+00 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.577 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05304668 RMS(Int)= 0.01799641 Iteration 2 RMS(Cart)= 0.01789775 RMS(Int)= 0.00099297 Iteration 3 RMS(Cart)= 0.00007852 RMS(Int)= 0.00098970 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00098970 ClnCor: largest displacement from symmetrization is 3.13D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95978 0.02151 0.09488 0.00000 0.09547 3.05525 R2 2.92129 -0.00126 -0.00030 0.00000 -0.00087 2.92042 R3 3.48159 -0.00002 0.00833 0.00000 0.00765 3.48924 R4 2.06634 0.00029 -0.00033 0.00000 -0.00033 2.06600 R5 2.94905 0.01831 0.08451 0.00000 0.08520 3.03426 R6 2.24689 1.27011 0.35770 0.00000 0.35770 2.60459 R7 3.42635 -0.04571 -0.08822 0.00000 -0.08822 3.33813 R8 2.91323 -0.00138 0.00154 0.00000 0.00158 2.91482 R9 2.06823 0.00037 0.00021 0.00000 0.00021 2.06845 R10 2.06895 0.00046 -0.00121 0.00000 -0.00121 2.06774 R11 2.92129 -0.00126 -0.00030 0.00000 -0.00087 2.92042 R12 2.06753 -0.00047 -0.00246 0.00000 -0.00246 2.06508 R13 2.07764 -0.00022 0.00029 0.00000 0.00029 2.07792 R14 2.95978 0.02151 0.09488 0.00000 0.09547 3.05525 R15 3.48159 -0.00002 0.00833 0.00000 0.00765 3.48924 R16 2.06634 0.00029 -0.00033 0.00000 -0.00033 2.06600 R17 2.94905 0.01831 0.08451 0.00000 0.08520 3.03426 R18 3.42635 -0.04571 -0.08822 0.00000 -0.08822 3.33813 R19 2.24689 1.27011 0.35770 0.00000 0.35770 2.60459 R20 2.91323 -0.00138 0.00154 0.00000 0.00158 2.91482 R21 2.06823 0.00037 0.00021 0.00000 0.00021 2.06845 R22 2.06895 0.00046 -0.00121 0.00000 -0.00121 2.06774 R23 2.06753 -0.00047 -0.00246 0.00000 -0.00246 2.06508 R24 2.07764 -0.00022 0.00029 0.00000 0.00029 2.07792 A1 1.99605 0.00111 0.00676 0.00000 0.00671 2.00276 A2 1.96477 0.00630 0.02132 0.00000 0.02275 1.98751 A3 1.87249 -0.00415 -0.01581 0.00000 -0.01589 1.85660 A4 1.90116 -0.00387 -0.01357 0.00000 -0.01511 1.88605 A5 1.88514 0.00106 0.00242 0.00000 0.00281 1.88795 A6 1.83540 -0.00078 -0.00248 0.00000 -0.00264 1.83276 A7 1.99328 -0.01371 -0.05414 0.00000 -0.05561 1.93767 A8 1.92364 0.01603 0.05935 0.00000 0.05986 1.98350 A9 1.89950 -0.00874 -0.02306 0.00000 -0.02765 1.87185 A10 1.92898 0.01430 0.05599 0.00000 0.05625 1.98523 A11 1.90741 -0.00913 -0.02765 0.00000 -0.03158 1.87583 A12 1.80088 0.00220 -0.00527 0.00000 -0.00345 1.79743 A13 2.04795 0.01017 0.03614 0.00000 0.03749 2.08544 A14 1.88459 -0.00488 -0.01811 0.00000 -0.01822 1.86637 A15 1.86284 -0.00457 -0.01335 0.00000 -0.01420 1.84864 A16 1.89655 -0.00322 -0.01098 0.00000 -0.01111 1.88544 A17 1.91751 -0.00026 -0.00326 0.00000 -0.00358 1.91392 A18 1.84368 0.00208 0.00710 0.00000 0.00704 1.85072 A19 2.03811 0.00240 0.01176 0.00000 0.01092 2.04903 A20 1.90229 -0.00063 -0.00430 0.00000 -0.00385 1.89844 A21 1.88896 -0.00024 0.00010 0.00000 0.00016 1.88912 A22 1.85716 -0.00164 -0.00584 0.00000 -0.00581 1.85135 A23 1.90705 -0.00003 -0.00283 0.00000 -0.00238 1.90467 A24 1.86287 -0.00006 0.00019 0.00000 0.00006 1.86293 A25 1.99605 0.00111 0.00676 0.00000 0.00671 2.00276 A26 1.90116 -0.00387 -0.01357 0.00000 -0.01511 1.88605 A27 1.88514 0.00106 0.00242 0.00000 0.00281 1.88795 A28 1.96477 0.00630 0.02132 0.00000 0.02275 1.98751 A29 1.87249 -0.00415 -0.01581 0.00000 -0.01589 1.85660 A30 1.83540 -0.00078 -0.00248 0.00000 -0.00264 1.83276 A31 1.99328 -0.01371 -0.05414 0.00000 -0.05561 1.93767 A32 1.89950 -0.00874 -0.02306 0.00000 -0.02765 1.87185 A33 1.92364 0.01603 0.05935 0.00000 0.05986 1.98350 A34 1.90741 -0.00913 -0.02765 0.00000 -0.03158 1.87583 A35 1.92898 0.01430 0.05599 0.00000 0.05625 1.98523 A36 1.80088 0.00220 -0.00527 0.00000 -0.00345 1.79743 A37 2.04795 0.01017 0.03614 0.00000 0.03749 2.08544 A38 1.88459 -0.00488 -0.01811 0.00000 -0.01822 1.86637 A39 1.86284 -0.00457 -0.01335 0.00000 -0.01420 1.84864 A40 1.89655 -0.00322 -0.01098 0.00000 -0.01111 1.88544 A41 1.91751 -0.00026 -0.00326 0.00000 -0.00358 1.91392 A42 1.84368 0.00208 0.00710 0.00000 0.00704 1.85072 A43 2.03811 0.00240 0.01176 0.00000 0.01092 2.04903 A44 1.85716 -0.00164 -0.00584 0.00000 -0.00581 1.85135 A45 1.90705 -0.00003 -0.00283 0.00000 -0.00238 1.90467 A46 1.90229 -0.00063 -0.00430 0.00000 -0.00385 1.89844 A47 1.88896 -0.00024 0.00010 0.00000 0.00016 1.88912 A48 1.86287 -0.00006 0.00019 0.00000 0.00006 1.86293 A49 1.64909 0.00452 0.01828 0.00000 0.01797 1.66707 D1 -1.22038 -0.01653 -0.06049 0.00000 -0.05871 -1.27909 D2 0.96321 0.00506 0.02129 0.00000 0.02191 0.98511 D3 2.92637 0.01130 0.03387 0.00000 0.03320 2.95957 D4 0.96169 -0.01560 -0.05570 0.00000 -0.05442 0.90727 D5 -3.13790 0.00598 0.02608 0.00000 0.02619 -3.11171 D6 -1.17474 0.01223 0.03866 0.00000 0.03749 -1.13725 D7 2.97255 -0.01565 -0.05666 0.00000 -0.05523 2.91732 D8 -1.12705 0.00593 0.02511 0.00000 0.02539 -1.10166 D9 0.83612 0.01218 0.03769 0.00000 0.03669 0.87280 D10 1.15615 0.00446 0.01725 0.00000 0.01722 1.17338 D11 -2.99929 0.00395 0.01491 0.00000 0.01487 -2.98442 D12 -0.99407 0.00302 0.01069 0.00000 0.01078 -0.98329 D13 -1.05914 -0.00165 -0.00534 0.00000 -0.00594 -1.06508 D14 1.06861 -0.00216 -0.00768 0.00000 -0.00829 1.06031 D15 3.07383 -0.00310 -0.01190 0.00000 -0.01238 3.06144 D16 -3.04387 0.00067 0.00321 0.00000 0.00329 -3.04058 D17 -0.91613 0.00016 0.00087 0.00000 0.00094 -0.91519 D18 1.08909 -0.00078 -0.00335 0.00000 -0.00315 1.08594 D19 -1.11053 -0.00082 -0.00558 0.00000 -0.00503 -1.11557 D20 1.12250 0.00236 0.00876 0.00000 0.00905 1.13155 D21 3.13953 0.00139 0.00394 0.00000 0.00405 -3.13961 D22 -0.69098 0.01411 0.05063 0.00000 0.04955 -0.64143 D23 -2.83998 0.01510 0.05395 0.00000 0.05277 -2.78722 D24 1.46804 0.01718 0.06085 0.00000 0.05958 1.52761 D25 -2.87174 -0.00839 -0.03291 0.00000 -0.03298 -2.90472 D26 1.26244 -0.00740 -0.02959 0.00000 -0.02976 1.23268 D27 -0.71272 -0.00532 -0.02269 0.00000 -0.02295 -0.73568 D28 1.44113 -0.01365 -0.04187 0.00000 -0.04047 1.40065 D29 -0.70788 -0.01266 -0.03856 0.00000 -0.03725 -0.74513 D30 -2.68305 -0.01057 -0.03166 0.00000 -0.03044 -2.71349 D31 0.76693 0.00043 0.00312 0.00000 0.00268 0.76960 D32 -1.33706 0.00142 0.00600 0.00000 0.00580 -1.33126 D33 2.92644 0.00196 0.00801 0.00000 0.00769 2.93413 D34 2.90983 -0.00134 -0.00368 0.00000 -0.00380 2.90602 D35 0.80584 -0.00035 -0.00080 0.00000 -0.00068 0.80516 D36 -1.21385 0.00018 0.00121 0.00000 0.00121 -1.21264 D37 -1.36414 -0.00080 -0.00311 0.00000 -0.00348 -1.36762 D38 2.81506 0.00019 -0.00023 0.00000 -0.00036 2.81470 D39 0.79537 0.00072 0.00178 0.00000 0.00153 0.79690 D40 1.15615 0.00446 0.01725 0.00000 0.01722 1.17338 D41 -1.05914 -0.00165 -0.00534 0.00000 -0.00594 -1.06508 D42 -3.04387 0.00067 0.00321 0.00000 0.00329 -3.04058 D43 -2.99929 0.00395 0.01491 0.00000 0.01487 -2.98442 D44 1.06861 -0.00216 -0.00768 0.00000 -0.00829 1.06031 D45 -0.91613 0.00016 0.00087 0.00000 0.00094 -0.91519 D46 -0.99407 0.00302 0.01069 0.00000 0.01078 -0.98329 D47 3.07383 -0.00310 -0.01190 0.00000 -0.01238 3.06144 D48 1.08909 -0.00078 -0.00335 0.00000 -0.00315 1.08594 D49 -1.22038 -0.01653 -0.06049 0.00000 -0.05871 -1.27909 D50 2.92637 0.01130 0.03387 0.00000 0.03320 2.95957 D51 0.96321 0.00506 0.02129 0.00000 0.02191 0.98511 D52 0.96169 -0.01560 -0.05570 0.00000 -0.05442 0.90727 D53 -1.17474 0.01223 0.03866 0.00000 0.03749 -1.13725 D54 -3.13790 0.00598 0.02608 0.00000 0.02619 -3.11171 D55 2.97255 -0.01565 -0.05666 0.00000 -0.05523 2.91732 D56 0.83612 0.01218 0.03769 0.00000 0.03669 0.87280 D57 -1.12705 0.00593 0.02511 0.00000 0.02539 -1.10166 D58 1.12250 0.00236 0.00876 0.00000 0.00905 1.13155 D59 -1.11053 -0.00082 -0.00558 0.00000 -0.00503 -1.11557 D60 3.13953 0.00139 0.00394 0.00000 0.00405 -3.13961 D61 -0.69098 0.01411 0.05063 0.00000 0.04955 -0.64143 D62 -2.83998 0.01510 0.05395 0.00000 0.05277 -2.78722 D63 1.46804 0.01718 0.06085 0.00000 0.05958 1.52761 D64 1.44113 -0.01365 -0.04187 0.00000 -0.04047 1.40065 D65 -0.70788 -0.01266 -0.03856 0.00000 -0.03725 -0.74513 D66 -2.68305 -0.01057 -0.03166 0.00000 -0.03044 -2.71349 D67 -2.87174 -0.00839 -0.03291 0.00000 -0.03298 -2.90472 D68 1.26244 -0.00740 -0.02959 0.00000 -0.02976 1.23268 D69 -0.71272 -0.00532 -0.02269 0.00000 -0.02295 -0.73568 D70 0.76693 0.00043 0.00312 0.00000 0.00268 0.76960 D71 -1.33706 0.00142 0.00600 0.00000 0.00580 -1.33126 D72 2.92644 0.00196 0.00801 0.00000 0.00769 2.93413 D73 2.90983 -0.00134 -0.00368 0.00000 -0.00380 2.90602 D74 0.80584 -0.00035 -0.00080 0.00000 -0.00068 0.80516 D75 -1.21385 0.00018 0.00121 0.00000 0.00121 -1.21264 D76 -1.36414 -0.00080 -0.00311 0.00000 -0.00348 -1.36762 D77 2.81506 0.00019 -0.00023 0.00000 -0.00036 2.81470 D78 0.79537 0.00072 0.00178 0.00000 0.00153 0.79690 Item Value Threshold Converged? Maximum Force 1.270111 0.000450 NO RMS Force 0.146475 0.000300 NO Maximum Displacement 0.482183 0.001800 NO RMS Displacement 0.067729 0.001200 NO Predicted change in Energy=-3.780784D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022716 -0.000015 -0.006684 2 6 0 -0.075113 0.042837 1.608667 3 6 0 1.400026 -0.052973 2.235507 4 6 0 2.454468 -0.954366 1.561110 5 6 0 2.560428 -0.894793 0.020478 6 6 0 3.103542 0.510220 -0.566808 7 6 0 1.983957 1.655093 -0.448754 8 6 0 0.501267 1.292935 -0.671550 9 1 0 0.325413 1.174598 -1.743587 10 1 0 -0.113853 2.142570 -0.341631 11 1 0 2.252493 2.438641 -1.164320 12 1 0 2.109820 2.096676 0.544442 13 1 0 3.434434 0.266925 -2.284862 14 17 0 4.332111 0.881468 -0.064338 15 16 0 0.938223 -1.422939 -0.685787 16 1 0 3.272115 -1.659435 -0.302152 17 1 0 2.237128 -1.996148 1.809399 18 1 0 3.436099 -0.722605 1.999042 19 1 0 1.284921 -0.383823 3.272513 20 1 0 1.772159 0.974783 2.285623 21 17 0 -0.824544 1.085286 2.110000 22 1 0 -0.971655 -1.382825 2.141669 23 1 0 -1.049461 -0.164955 -0.344108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.616768 0.000000 3 C 2.656015 1.605659 0.000000 4 C 3.083051 2.719458 1.542455 0.000000 5 C 2.733862 3.216764 2.638474 1.545420 0.000000 6 C 3.216764 3.880076 3.327480 2.663522 1.616768 7 C 2.638474 3.327480 3.234767 3.327193 2.656015 8 C 1.545420 2.663522 3.327193 3.721576 3.083051 9 H 2.125498 3.560746 4.300571 4.470614 3.519886 10 H 2.170522 2.866015 3.708621 4.450585 4.063062 11 H 3.530403 4.341323 4.300426 4.356749 3.551106 12 H 3.040981 3.181943 2.825685 3.234386 3.070256 13 H 4.148884 5.246589 4.967382 4.152516 2.725448 14 Cl 4.443518 4.788096 3.841821 3.088351 2.510210 15 S 1.846428 2.905145 3.259452 2.750837 1.846428 16 H 3.700931 4.213418 3.539089 2.153466 1.093282 17 H 3.519886 3.089371 2.158296 1.092791 2.125498 18 H 4.063062 3.614817 2.156366 1.099590 2.170522 19 H 3.551106 2.190917 1.094575 2.149944 3.530403 20 H 3.070256 2.176971 1.094201 2.170732 3.040981 21 Cl 2.510210 1.378290 2.502018 3.900433 4.443518 22 H 2.725448 1.766463 2.720695 3.501277 4.148884 23 H 1.093282 2.192227 3.559064 4.065777 3.700931 6 7 8 9 10 6 C 0.000000 7 C 1.605659 0.000000 8 C 2.719458 1.542455 0.000000 9 H 3.089371 2.158296 1.092791 0.000000 10 H 3.614817 2.156366 1.099590 1.759377 0.000000 11 H 2.190917 1.094575 2.149944 2.376341 2.522710 12 H 2.176971 1.094201 2.170732 3.044572 2.394149 13 H 1.766463 2.720695 3.501277 3.283727 4.459207 14 Cl 1.378290 2.502018 3.900433 4.354243 4.629672 15 S 2.905145 3.259452 2.750837 2.870832 3.733384 16 H 2.192227 3.559064 4.065777 4.335035 5.091324 17 H 3.560746 4.300571 4.470614 5.131471 5.223316 18 H 2.866015 3.708621 4.450585 5.223316 5.127391 19 H 4.341323 4.300426 4.356749 5.339532 4.626150 20 H 3.181943 2.825685 3.234386 4.285736 3.438492 21 Cl 4.788096 3.841821 3.088351 4.022501 2.762866 22 H 5.246589 4.967382 4.152516 4.828873 4.396704 23 H 4.213418 3.539089 2.153466 2.375547 2.489988 11 12 13 14 15 11 H 0.000000 12 H 1.748474 0.000000 13 H 2.714581 3.620435 0.000000 14 Cl 2.821269 2.604980 2.472693 0.000000 15 S 4.107080 3.908170 3.412294 4.149092 0.000000 16 H 4.310127 4.021943 2.769178 2.763392 2.377006 17 H 5.339532 4.285736 4.828873 4.022501 2.870832 18 H 4.626150 3.438492 4.396704 2.762866 3.733384 19 H 5.346773 3.778320 5.994022 4.692643 4.107080 20 H 3.778320 2.098659 4.914626 3.476259 3.908170 21 Cl 4.692643 3.476259 6.174417 5.600034 4.149092 22 H 5.994022 4.914626 6.459835 6.174417 3.412294 23 H 4.284199 3.985668 4.904932 5.489498 2.377006 16 17 18 19 20 16 H 0.000000 17 H 2.375547 0.000000 18 H 2.489988 1.759377 0.000000 19 H 4.284199 2.376341 2.522710 0.000000 20 H 3.985668 3.044572 2.394149 1.748474 0.000000 21 Cl 5.489498 4.354243 4.629672 2.821269 2.604980 22 H 4.904932 3.283727 4.459207 2.714581 3.620435 23 H 4.572882 4.335035 5.091324 4.310127 4.021943 21 22 23 21 Cl 0.000000 22 H 2.472693 0.000000 23 H 2.763392 2.769178 0.000000 Stoichiometry C8H12Cl2S Framework group C2[C2(S),X(C8H12Cl2)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935587 -0.996583 0.835866 2 6 0 -0.000000 -1.940038 -0.085278 3 6 0 -1.190739 -1.094564 -0.752703 4 6 0 -1.860383 0.038801 0.051181 5 6 0 -0.935587 0.996583 0.835866 6 6 0 0.000000 1.940038 -0.085278 7 6 0 1.190739 1.094564 -0.752703 8 6 0 1.860383 -0.038801 0.051181 9 1 0 2.533737 0.403948 0.789259 10 1 0 2.486255 -0.625357 -0.636814 11 1 0 1.967330 1.810141 -1.040714 12 1 0 0.787054 0.694002 -1.687509 13 1 0 0.735410 3.145082 0.976527 14 17 0 -0.706163 2.709507 -0.984686 15 16 0 0.000000 0.000000 2.077155 16 1 0 -1.563412 1.668399 1.427275 17 1 0 -2.533737 -0.403948 0.789259 18 1 0 -2.486255 0.625357 -0.636814 19 1 0 -1.967330 -1.810141 -1.040714 20 1 0 -0.787054 -0.694002 -1.687509 21 17 0 0.706163 -2.709507 -0.984686 22 1 0 -0.735410 -3.145082 0.976527 23 1 0 1.563412 -1.668399 1.427275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1556161 0.5589963 0.5202028 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 102 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 201 basis functions, 428 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1000.8370250856 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 201 RedAO= T EigKep= 3.55D-03 NBF= 102 99 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 102 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/534375/Gau-8608.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 0.001595 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 symmetry-blocked form, NReq=309165774. 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) = -1630.23491655 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003741238 -0.014249438 0.011951782 2 6 0.230765959 -0.368378534 -0.156070773 3 6 -0.012313256 -0.011481843 -0.005775486 4 6 -0.001640698 0.001691851 -0.000988537 5 6 -0.005623170 0.008696786 -0.015894475 6 6 -0.398647028 -0.126955580 -0.195644028 7 6 0.004041969 -0.012922640 -0.011553056 8 6 0.001822343 -0.001155906 0.001369089 9 1 -0.000951944 -0.000212688 -0.000954248 10 1 0.001536714 0.000554694 -0.000689468 11 1 0.001303205 0.000561424 0.000524083 12 1 0.001722455 -0.000327986 0.002314065 13 1 -0.027196722 0.003565835 0.057753731 14 17 0.408588637 0.124820462 0.168608744 15 16 0.001500579 0.004427468 0.003143749 16 1 0.000913615 0.000003301 -0.000171080 17 1 0.000444139 -0.001285592 -0.000109615 18 1 -0.001291388 0.000169144 0.001203433 19 1 -0.000727431 0.001137401 0.000682178 20 1 -0.000927435 0.002673699 -0.000648478 21 17 -0.248227837 0.348325053 0.167350917 22 1 0.041999504 0.040109866 -0.026741552 23 1 -0.000833451 0.000233223 0.000339025 ------------------------------------------------------------------- Cartesian Forces: Max 0.408588637 RMS 0.111520589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.459294990 RMS 0.053524641 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.158 exceeds DXMaxT= 0.505 scaled by 0.871 Quartic linear search produced a step of 1.74280. Iteration 1 RMS(Cart)= 0.08343307 RMS(Int)= 0.04813265 Iteration 2 RMS(Cart)= 0.02383214 RMS(Int)= 0.02510758 Iteration 3 RMS(Cart)= 0.02243559 RMS(Int)= 0.00378177 Iteration 4 RMS(Cart)= 0.00182899 RMS(Int)= 0.00328467 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00328467 ClnCor: largest displacement from symmetrization is 1.66D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05525 -0.01842 0.16638 0.00000 0.16804 3.22329 R2 2.92042 -0.00280 -0.00151 0.00000 -0.00313 2.91730 R3 3.48924 -0.00793 0.01334 0.00000 0.01109 3.50034 R4 2.06600 0.00064 -0.00058 0.00000 -0.00058 2.06542 R5 3.03426 -0.01775 0.14849 0.00000 0.15058 3.18484 R6 2.60459 0.45929 0.62339 0.00000 0.62339 3.22798 R7 3.33813 -0.06176 -0.15374 0.00000 -0.15374 3.18439 R8 2.91482 -0.00329 0.00276 0.00000 0.00296 2.91777 R9 2.06845 0.00038 0.00037 0.00000 0.00037 2.06882 R10 2.06774 0.00217 -0.00211 0.00000 -0.00211 2.06563 R11 2.92042 -0.00280 -0.00151 0.00000 -0.00313 2.91730 R12 2.06508 0.00111 -0.00428 0.00000 -0.00428 2.06080 R13 2.07792 -0.00064 0.00050 0.00000 0.00050 2.07842 R14 3.05525 -0.01842 0.16638 0.00000 0.16804 3.22329 R15 3.48924 -0.00793 0.01334 0.00000 0.01109 3.50034 R16 2.06600 0.00064 -0.00058 0.00000 -0.00058 2.06542 R17 3.03426 -0.01775 0.14849 0.00000 0.15058 3.18484 R18 3.33813 -0.06176 -0.15374 0.00000 -0.15374 3.18439 R19 2.60459 0.45929 0.62339 0.00000 0.62339 3.22798 R20 2.91482 -0.00329 0.00276 0.00000 0.00296 2.91777 R21 2.06845 0.00038 0.00037 0.00000 0.00037 2.06882 R22 2.06774 0.00217 -0.00211 0.00000 -0.00211 2.06563 R23 2.06508 0.00111 -0.00428 0.00000 -0.00428 2.06080 R24 2.07792 -0.00064 0.00050 0.00000 0.00050 2.07842 A1 2.00276 -0.00268 0.01169 0.00000 0.01183 2.01458 A2 1.98751 0.00169 0.03964 0.00000 0.04382 2.03133 A3 1.85660 0.00122 -0.02770 0.00000 -0.02791 1.82868 A4 1.88605 0.00036 -0.02634 0.00000 -0.03115 1.85490 A5 1.88795 0.00105 0.00490 0.00000 0.00605 1.89400 A6 1.83276 -0.00155 -0.00460 0.00000 -0.00499 1.82777 A7 1.93767 0.00699 -0.09692 0.00000 -0.10128 1.83639 A8 1.98350 0.00059 0.10432 0.00000 0.10430 2.08779 A9 1.87185 -0.00937 -0.04818 0.00000 -0.06250 1.80935 A10 1.98523 -0.00176 0.09802 0.00000 0.09690 2.08213 A11 1.87583 -0.00697 -0.05504 0.00000 -0.06733 1.80850 A12 1.79743 0.00926 -0.00601 0.00000 0.00125 1.79868 A13 2.08544 -0.00118 0.06534 0.00000 0.06929 2.15473 A14 1.86637 0.00148 -0.03175 0.00000 -0.03200 1.83437 A15 1.84864 -0.00262 -0.02475 0.00000 -0.02733 1.82132 A16 1.88544 -0.00025 -0.01936 0.00000 -0.01959 1.86585 A17 1.91392 0.00285 -0.00625 0.00000 -0.00720 1.90672 A18 1.85072 -0.00024 0.01226 0.00000 0.01190 1.86262 A19 2.04903 -0.00338 0.01904 0.00000 0.01608 2.06511 A20 1.89844 0.00289 -0.00671 0.00000 -0.00523 1.89321 A21 1.88912 -0.00147 0.00027 0.00000 0.00055 1.88967 A22 1.85135 -0.00109 -0.01013 0.00000 -0.00993 1.84142 A23 1.90467 0.00386 -0.00415 0.00000 -0.00265 1.90202 A24 1.86293 -0.00060 0.00010 0.00000 -0.00035 1.86257 A25 2.00276 -0.00268 0.01169 0.00000 0.01183 2.01458 A26 1.88605 0.00036 -0.02634 0.00000 -0.03115 1.85490 A27 1.88795 0.00105 0.00490 0.00000 0.00605 1.89400 A28 1.98751 0.00169 0.03964 0.00000 0.04382 2.03133 A29 1.85660 0.00122 -0.02770 0.00000 -0.02791 1.82868 A30 1.83276 -0.00155 -0.00460 0.00000 -0.00499 1.82777 A31 1.93767 0.00699 -0.09692 0.00000 -0.10128 1.83639 A32 1.87185 -0.00937 -0.04818 0.00000 -0.06250 1.80935 A33 1.98350 0.00059 0.10432 0.00000 0.10430 2.08779 A34 1.87583 -0.00697 -0.05504 0.00000 -0.06733 1.80850 A35 1.98523 -0.00176 0.09802 0.00000 0.09690 2.08213 A36 1.79743 0.00926 -0.00601 0.00000 0.00125 1.79868 A37 2.08544 -0.00118 0.06534 0.00000 0.06929 2.15473 A38 1.86637 0.00148 -0.03175 0.00000 -0.03200 1.83437 A39 1.84864 -0.00262 -0.02475 0.00000 -0.02733 1.82132 A40 1.88544 -0.00025 -0.01936 0.00000 -0.01959 1.86585 A41 1.91392 0.00285 -0.00625 0.00000 -0.00720 1.90672 A42 1.85072 -0.00024 0.01226 0.00000 0.01190 1.86262 A43 2.04903 -0.00338 0.01904 0.00000 0.01608 2.06511 A44 1.85135 -0.00109 -0.01013 0.00000 -0.00993 1.84142 A45 1.90467 0.00386 -0.00415 0.00000 -0.00265 1.90202 A46 1.89844 0.00289 -0.00671 0.00000 -0.00523 1.89321 A47 1.88912 -0.00147 0.00027 0.00000 0.00055 1.88967 A48 1.86293 -0.00060 0.00010 0.00000 -0.00035 1.86257 A49 1.66707 -0.00242 0.03132 0.00000 0.02991 1.69698 D1 -1.27909 -0.00316 -0.10232 0.00000 -0.09611 -1.37521 D2 0.98511 0.00112 0.03818 0.00000 0.04062 1.02574 D3 2.95957 0.00694 0.05787 0.00000 0.05474 3.01431 D4 0.90727 -0.00351 -0.09485 0.00000 -0.09010 0.81717 D5 -3.11171 0.00077 0.04565 0.00000 0.04663 -3.06508 D6 -1.13725 0.00659 0.06534 0.00000 0.06074 -1.07650 D7 2.91732 -0.00372 -0.09625 0.00000 -0.09119 2.82613 D8 -1.10166 0.00055 0.04424 0.00000 0.04555 -1.05611 D9 0.87280 0.00638 0.06394 0.00000 0.05966 0.93246 D10 1.17338 -0.00161 0.03002 0.00000 0.02976 1.20313 D11 -2.98442 -0.00092 0.02592 0.00000 0.02560 -2.95882 D12 -0.98329 -0.00034 0.01879 0.00000 0.01891 -0.96438 D13 -1.06508 -0.00210 -0.01035 0.00000 -0.01211 -1.07718 D14 1.06031 -0.00141 -0.01446 0.00000 -0.01626 1.04405 D15 3.06144 -0.00083 -0.02158 0.00000 -0.02296 3.03848 D16 -3.04058 -0.00100 0.00574 0.00000 0.00601 -3.03457 D17 -0.91519 -0.00031 0.00164 0.00000 0.00185 -0.91334 D18 1.08594 0.00027 -0.00549 0.00000 -0.00484 1.08109 D19 -1.11557 0.00331 -0.00877 0.00000 -0.00713 -1.12270 D20 1.13155 0.00132 0.01577 0.00000 0.01651 1.14805 D21 -3.13961 0.00193 0.00706 0.00000 0.00744 -3.13217 D22 -0.64143 0.00412 0.08635 0.00000 0.08254 -0.55889 D23 -2.78722 0.00403 0.09197 0.00000 0.08789 -2.69933 D24 1.52761 0.00484 0.10383 0.00000 0.09927 1.62689 D25 -2.90472 -0.00141 -0.05748 0.00000 -0.05802 -2.96275 D26 1.23268 -0.00149 -0.05187 0.00000 -0.05268 1.18000 D27 -0.73568 -0.00069 -0.04000 0.00000 -0.04129 -0.77697 D28 1.40065 -0.00745 -0.07054 0.00000 -0.06525 1.33540 D29 -0.74513 -0.00754 -0.06492 0.00000 -0.05991 -0.80504 D30 -2.71349 -0.00673 -0.05306 0.00000 -0.04852 -2.76201 D31 0.76960 -0.00314 0.00466 0.00000 0.00329 0.77289 D32 -1.33126 -0.00165 0.01011 0.00000 0.00949 -1.32176 D33 2.93413 -0.00169 0.01340 0.00000 0.01237 2.94650 D34 2.90602 -0.00221 -0.00663 0.00000 -0.00701 2.89901 D35 0.80516 -0.00073 -0.00118 0.00000 -0.00081 0.80436 D36 -1.21264 -0.00076 0.00211 0.00000 0.00207 -1.21057 D37 -1.36762 -0.00113 -0.00607 0.00000 -0.00722 -1.37484 D38 2.81470 0.00035 -0.00063 0.00000 -0.00102 2.81368 D39 0.79690 0.00032 0.00266 0.00000 0.00186 0.79876 D40 1.17338 -0.00161 0.03002 0.00000 0.02976 1.20313 D41 -1.06508 -0.00210 -0.01035 0.00000 -0.01211 -1.07718 D42 -3.04058 -0.00100 0.00574 0.00000 0.00601 -3.03457 D43 -2.98442 -0.00092 0.02592 0.00000 0.02560 -2.95882 D44 1.06031 -0.00141 -0.01446 0.00000 -0.01626 1.04405 D45 -0.91519 -0.00031 0.00164 0.00000 0.00185 -0.91334 D46 -0.98329 -0.00034 0.01879 0.00000 0.01891 -0.96438 D47 3.06144 -0.00083 -0.02158 0.00000 -0.02296 3.03848 D48 1.08594 0.00027 -0.00549 0.00000 -0.00484 1.08109 D49 -1.27909 -0.00316 -0.10232 0.00000 -0.09611 -1.37521 D50 2.95957 0.00694 0.05787 0.00000 0.05474 3.01431 D51 0.98511 0.00112 0.03818 0.00000 0.04062 1.02574 D52 0.90727 -0.00351 -0.09485 0.00000 -0.09010 0.81717 D53 -1.13725 0.00659 0.06534 0.00000 0.06074 -1.07650 D54 -3.11171 0.00077 0.04565 0.00000 0.04663 -3.06508 D55 2.91732 -0.00372 -0.09625 0.00000 -0.09119 2.82613 D56 0.87280 0.00638 0.06394 0.00000 0.05966 0.93246 D57 -1.10166 0.00055 0.04424 0.00000 0.04555 -1.05611 D58 1.13155 0.00132 0.01577 0.00000 0.01651 1.14805 D59 -1.11557 0.00331 -0.00877 0.00000 -0.00713 -1.12270 D60 -3.13961 0.00193 0.00706 0.00000 0.00744 -3.13217 D61 -0.64143 0.00412 0.08635 0.00000 0.08254 -0.55889 D62 -2.78722 0.00403 0.09197 0.00000 0.08789 -2.69933 D63 1.52761 0.00484 0.10383 0.00000 0.09927 1.62689 D64 1.40065 -0.00745 -0.07054 0.00000 -0.06525 1.33540 D65 -0.74513 -0.00754 -0.06492 0.00000 -0.05991 -0.80504 D66 -2.71349 -0.00673 -0.05306 0.00000 -0.04852 -2.76201 D67 -2.90472 -0.00141 -0.05748 0.00000 -0.05802 -2.96275 D68 1.23268 -0.00149 -0.05187 0.00000 -0.05268 1.18000 D69 -0.73568 -0.00069 -0.04000 0.00000 -0.04129 -0.77697 D70 0.76960 -0.00314 0.00466 0.00000 0.00329 0.77289 D71 -1.33126 -0.00165 0.01011 0.00000 0.00949 -1.32176 D72 2.93413 -0.00169 0.01340 0.00000 0.01237 2.94650 D73 2.90602 -0.00221 -0.00663 0.00000 -0.00701 2.89901 D74 0.80516 -0.00073 -0.00118 0.00000 -0.00081 0.80436 D75 -1.21264 -0.00076 0.00211 0.00000 0.00207 -1.21057 D76 -1.36762 -0.00113 -0.00607 0.00000 -0.00722 -1.37484 D77 2.81470 0.00035 -0.00063 0.00000 -0.00102 2.81368 D78 0.79690 0.00032 0.00266 0.00000 0.00186 0.79876 Item Value Threshold Converged? Maximum Force 0.459295 0.000450 NO RMS Force 0.053525 0.000300 NO Maximum Displacement 0.860153 0.001800 NO RMS Displacement 0.121057 0.001200 NO Predicted change in Energy=-3.387567D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046627 0.000634 -0.006997 2 6 0 -0.163349 0.103810 1.691565 3 6 0 1.409092 -0.115112 2.257149 4 6 0 2.452013 -1.006685 1.549046 5 6 0 2.581124 -0.904926 0.014057 6 6 0 3.229430 0.560337 -0.570826 7 6 0 1.956596 1.663251 -0.508727 8 6 0 0.477882 1.269015 -0.713619 9 1 0 0.309429 1.100628 -1.777817 10 1 0 -0.150199 2.124651 -0.425380 11 1 0 2.193670 2.415449 -1.268016 12 1 0 2.068081 2.151284 0.462989 13 1 0 3.429074 0.277261 -2.219945 14 17 0 4.787284 1.052845 -0.072441 15 16 0 0.941064 -1.414556 -0.679835 16 1 0 3.278385 -1.674223 -0.327416 17 1 0 2.209699 -2.050268 1.752678 18 1 0 3.434889 -0.815498 2.004110 19 1 0 1.294861 -0.504862 3.273797 20 1 0 1.806624 0.898712 2.351836 21 17 0 -1.145787 1.309070 2.398690 22 1 0 -0.943430 -1.325696 2.124655 23 1 0 -1.068543 -0.187968 -0.345685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.705692 0.000000 3 C 2.694229 1.685343 0.000000 4 C 3.111135 2.844930 1.544020 0.000000 5 C 2.779489 3.371011 2.651213 1.543766 0.000000 6 C 3.371011 4.103386 3.430351 2.748416 1.705692 7 C 2.651213 3.430351 3.333527 3.407113 2.694229 8 C 1.543766 2.748416 3.407113 3.767712 3.111135 9 H 2.114844 3.640574 4.355253 4.483241 3.520463 10 H 2.167307 2.926676 3.826734 4.524945 4.102630 11 H 3.527099 4.433772 4.409772 4.439998 3.580325 12 H 3.052568 3.268154 2.964765 3.361502 3.131322 13 H 4.129668 5.313709 4.927337 4.099812 2.665961 14 Cl 4.947537 5.340520 4.266532 3.510609 2.950846 15 S 1.852298 3.024682 3.245532 2.723460 1.852298 16 H 3.736779 4.368434 3.550360 2.156294 1.092975 17 H 3.520463 3.205487 2.154134 1.090526 2.114844 18 H 4.102630 3.726946 2.158338 1.099854 2.167307 19 H 3.580325 2.236138 1.094773 2.136725 3.527099 20 H 3.131322 2.224549 1.093086 2.165996 3.052568 21 Cl 2.950846 1.708175 2.928435 4.362199 4.947537 22 H 2.665961 1.685106 2.649043 3.458631 4.129668 23 H 1.092975 2.248311 3.594263 4.081007 3.736779 6 7 8 9 10 6 C 0.000000 7 C 1.685343 0.000000 8 C 2.844930 1.544020 0.000000 9 H 3.205487 2.154134 1.090526 0.000000 10 H 3.726946 2.158338 1.099854 1.757545 0.000000 11 H 2.236138 1.094773 2.136725 2.353511 2.507652 12 H 2.224549 1.093086 2.165996 3.036107 2.389702 13 H 1.685106 2.649043 3.458631 3.256623 4.409593 14 Cl 1.708175 2.928435 4.362199 4.791845 5.064787 15 S 3.024682 3.245532 2.723460 2.816146 3.712356 16 H 2.248311 3.594263 4.081007 4.314877 5.118225 17 H 3.640574 4.355253 4.483241 5.099369 5.267163 18 H 2.926676 3.826734 4.524945 5.267163 5.234477 19 H 4.433772 4.409772 4.439998 5.391426 4.763030 20 H 3.268154 2.964765 3.361502 4.397317 3.611788 21 Cl 5.340520 4.266532 3.510609 4.427676 3.103505 22 H 5.313709 4.927337 4.099812 4.762982 4.363117 23 H 4.368434 3.550360 2.156294 2.368605 2.489561 11 12 13 14 15 11 H 0.000000 12 H 1.755544 0.000000 13 H 2.646553 3.544348 0.000000 14 Cl 3.164321 2.981161 2.656697 0.000000 15 S 4.072336 3.910426 3.379997 4.609816 0.000000 16 H 4.334369 4.089509 2.722620 3.127089 2.377961 17 H 5.391426 4.397317 4.762982 4.427676 2.816146 18 H 4.763030 3.611788 4.363117 3.103505 3.712356 19 H 5.473951 3.943809 5.945400 5.081415 4.072336 20 H 3.943809 2.281456 4.890780 3.845154 3.910426 21 Cl 5.081415 3.845154 6.582232 6.432221 4.609816 22 H 5.945400 4.890780 6.368973 6.582232 3.379997 23 H 4.274401 3.995556 4.894676 5.992077 2.377961 16 17 18 19 20 16 H 0.000000 17 H 2.368605 0.000000 18 H 2.489561 1.757545 0.000000 19 H 4.274401 2.353511 2.507652 0.000000 20 H 3.995556 3.036107 2.389702 1.755544 0.000000 21 Cl 5.992077 4.791845 5.064787 3.164321 2.981161 22 H 4.894676 3.256623 4.409593 2.646553 3.544348 23 H 4.594026 4.314877 5.118225 4.334369 4.089509 21 22 23 21 Cl 0.000000 22 H 2.656697 0.000000 23 H 3.127089 2.722620 0.000000 Stoichiometry C8H12Cl2S Framework group C2[C2(S),X(C8H12Cl2)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654628 -1.225909 0.914836 2 6 0 -0.498399 -1.990237 -0.083019 3 6 0 -1.489302 -0.748385 -0.645423 4 6 0 -1.810334 0.521158 0.172620 5 6 0 -0.654628 1.225909 0.914836 6 6 0 0.498399 1.990237 -0.083019 7 6 0 1.489302 0.748385 -0.645423 8 6 0 1.810334 -0.521158 0.172620 9 1 0 2.536292 -0.260988 0.943687 10 1 0 2.301981 -1.245319 -0.493378 11 1 0 2.445625 1.228802 -0.876017 12 1 0 1.044543 0.458465 -1.600919 13 1 0 1.480856 2.819223 1.006541 14 17 0 0.000000 3.216111 -1.163156 15 16 0 0.000000 0.000000 2.139424 16 1 0 -1.073193 2.030893 1.524260 17 1 0 -2.536292 0.260988 0.943687 18 1 0 -2.301981 1.245319 -0.493378 19 1 0 -2.445625 -1.228802 -0.876017 20 1 0 -1.044543 -0.458465 -1.600919 21 17 0 -0.000000 -3.216111 -1.163156 22 1 0 -1.480856 -2.819223 1.006541 23 1 0 1.073193 -2.030893 1.524260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0525359 0.4601348 0.4234892 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 102 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 201 basis functions, 428 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 934.8548866433 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 201 RedAO= T EigKep= 4.12D-03 NBF= 102 99 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 102 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/534375/Gau-8608.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.991736 -0.000000 0.000000 0.128295 Ang= 14.74 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 symmetry-blocked form, NReq=309165774. 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) = -1630.44722982 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.012807335 0.011417388 0.032695657 2 6 0.043485177 -0.126761320 -0.036329823 3 6 -0.039592858 0.020765949 0.009036736 4 6 -0.005540674 0.001490078 -0.009189292 5 6 0.025489900 0.026002600 -0.006125382 6 6 -0.101186199 -0.043485897 -0.084555181 7 6 0.045355256 -0.003763959 0.003035623 8 6 0.002646522 -0.010029292 0.003125975 9 1 -0.001123615 0.000341354 -0.003231995 10 1 0.003918313 0.001386712 0.000761420 11 1 0.000951631 0.001800620 0.002604547 12 1 0.000752118 0.001851140 0.002650139 13 1 -0.013294971 0.010317334 0.077658631 14 17 0.011344574 0.006780529 0.016304902 15 16 0.003984040 0.011754936 0.008346659 16 1 -0.000440351 -0.001296574 0.000800631 17 1 0.000146284 -0.003224977 0.001184463 18 1 -0.002555379 0.002634631 0.002093958 19 1 0.000711552 0.003106611 0.000879861 20 1 0.000917460 0.003074959 0.000847665 21 17 -0.002048862 0.020646527 0.003169835 22 1 0.038814379 0.064977833 -0.024194869 23 1 0.000073039 0.000212818 -0.001570158 ------------------------------------------------------------------- Cartesian Forces: Max 0.126761320 RMS 0.029370733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079310090 RMS 0.014477122 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00332 0.00342 0.00494 0.00991 0.01712 Eigenvalues --- 0.01926 0.02689 0.02986 0.03066 0.03840 Eigenvalues --- 0.03989 0.04429 0.04544 0.04568 0.04689 Eigenvalues --- 0.04915 0.05388 0.05466 0.05566 0.05718 Eigenvalues --- 0.05880 0.06200 0.06483 0.06750 0.07025 Eigenvalues --- 0.07170 0.07598 0.09157 0.09179 0.09424 Eigenvalues --- 0.09814 0.10058 0.10063 0.11112 0.12298 Eigenvalues --- 0.13982 0.15354 0.17117 0.18241 0.20567 Eigenvalues --- 0.20830 0.22255 0.23135 0.25827 0.26959 Eigenvalues --- 0.27408 0.27869 0.28217 0.28381 0.28391 Eigenvalues --- 0.28657 0.33753 0.33753 0.34223 0.34223 Eigenvalues --- 0.34270 0.34272 0.34309 0.34309 0.34406 Eigenvalues --- 0.34406 0.72058 10.65036 RFO step: Lambda=-1.20285944D-01 EMin= 3.31581287D-03 Quartic linear search produced a step of -0.07526. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.05367219 RMS(Int)= 0.01119956 Iteration 2 RMS(Cart)= 0.01128095 RMS(Int)= 0.00029051 Iteration 3 RMS(Cart)= 0.00001166 RMS(Int)= 0.00029029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029029 ClnCor: largest displacement from symmetrization is 7.99D-10 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.22329 -0.05355 -0.01265 -0.08857 -0.10099 3.12230 R2 2.91730 -0.00281 0.00024 -0.00594 -0.00592 2.91138 R3 3.50034 -0.01628 -0.00083 -0.02626 -0.02751 3.47282 R4 2.06542 0.00038 0.00004 0.00062 0.00066 2.06608 R5 3.18484 -0.04829 -0.01133 -0.08298 -0.09396 3.09088 R6 3.22798 0.01706 -0.04692 0.04503 -0.00189 3.22610 R7 3.18439 -0.07931 0.01157 -0.30724 -0.29567 2.88872 R8 2.91777 -0.00380 -0.00022 -0.01077 -0.01090 2.90688 R9 2.06882 -0.00036 -0.00003 -0.00047 -0.00050 2.06832 R10 2.06563 0.00326 0.00016 0.00494 0.00510 2.07073 R11 2.91730 -0.00281 0.00024 -0.00594 -0.00592 2.91138 R12 2.06080 0.00328 0.00032 0.00480 0.00512 2.06592 R13 2.07842 -0.00096 -0.00004 -0.00147 -0.00151 2.07691 R14 3.22329 -0.05355 -0.01265 -0.08857 -0.10099 3.12230 R15 3.50034 -0.01628 -0.00083 -0.02626 -0.02751 3.47282 R16 2.06542 0.00038 0.00004 0.00062 0.00066 2.06608 R17 3.18484 -0.04829 -0.01133 -0.08298 -0.09396 3.09088 R18 3.18439 -0.07931 0.01157 -0.30724 -0.29567 2.88872 R19 3.22798 0.01706 -0.04692 0.04503 -0.00189 3.22610 R20 2.91777 -0.00380 -0.00022 -0.01077 -0.01090 2.90688 R21 2.06882 -0.00036 -0.00003 -0.00047 -0.00050 2.06832 R22 2.06563 0.00326 0.00016 0.00494 0.00510 2.07073 R23 2.06080 0.00328 0.00032 0.00480 0.00512 2.06592 R24 2.07842 -0.00096 -0.00004 -0.00147 -0.00151 2.07691 A1 2.01458 -0.00588 -0.00089 -0.01399 -0.01483 1.99975 A2 2.03133 -0.00826 -0.00330 -0.02724 -0.02981 2.00153 A3 1.82868 0.00800 0.00210 0.01743 0.01959 1.84828 A4 1.85490 0.00924 0.00234 0.02545 0.02685 1.88174 A5 1.89400 -0.00026 -0.00046 0.00115 0.00090 1.89490 A6 1.82777 -0.00248 0.00038 -0.00098 -0.00074 1.82703 A7 1.83639 0.03183 0.00762 0.06738 0.07522 1.91161 A8 2.08779 -0.01704 -0.00785 -0.04514 -0.05267 2.03512 A9 1.80935 -0.00413 0.00470 -0.00156 0.00230 1.81165 A10 2.08213 -0.01937 -0.00729 -0.04791 -0.05500 2.02713 A11 1.80850 -0.00009 0.00507 0.00935 0.01426 1.82275 A12 1.79868 0.01063 -0.00009 0.02753 0.02761 1.82629 A13 2.15473 -0.01950 -0.00522 -0.04584 -0.05033 2.10440 A14 1.83437 0.00978 0.00241 0.01849 0.02095 1.85533 A15 1.82132 0.00228 0.00206 0.00789 0.00960 1.83091 A16 1.86585 0.00425 0.00147 0.01199 0.01339 1.87923 A17 1.90672 0.00783 0.00054 0.01633 0.01655 1.92327 A18 1.86262 -0.00343 -0.00090 -0.00560 -0.00663 1.85599 A19 2.06511 -0.00704 -0.00121 -0.01036 -0.01205 2.05307 A20 1.89321 0.00637 0.00039 0.00910 0.00980 1.90301 A21 1.88967 -0.00476 -0.00004 -0.01174 -0.01173 1.87793 A22 1.84142 -0.00168 0.00075 0.00083 0.00156 1.84298 A23 1.90202 0.00838 0.00020 0.01274 0.01316 1.91518 A24 1.86257 -0.00065 0.00003 0.00081 0.00076 1.86334 A25 2.01458 -0.00588 -0.00089 -0.01399 -0.01483 1.99975 A26 1.85490 0.00924 0.00234 0.02545 0.02685 1.88174 A27 1.89400 -0.00026 -0.00046 0.00115 0.00090 1.89490 A28 2.03133 -0.00826 -0.00330 -0.02724 -0.02981 2.00153 A29 1.82868 0.00800 0.00210 0.01743 0.01959 1.84828 A30 1.82777 -0.00248 0.00038 -0.00098 -0.00074 1.82703 A31 1.83639 0.03183 0.00762 0.06738 0.07522 1.91161 A32 1.80935 -0.00413 0.00470 -0.00156 0.00230 1.81165 A33 2.08779 -0.01704 -0.00785 -0.04514 -0.05267 2.03512 A34 1.80850 -0.00009 0.00507 0.00935 0.01426 1.82275 A35 2.08213 -0.01937 -0.00729 -0.04791 -0.05500 2.02713 A36 1.79868 0.01063 -0.00009 0.02753 0.02761 1.82629 A37 2.15473 -0.01950 -0.00522 -0.04584 -0.05033 2.10440 A38 1.83437 0.00978 0.00241 0.01849 0.02095 1.85533 A39 1.82132 0.00228 0.00206 0.00789 0.00960 1.83091 A40 1.86585 0.00425 0.00147 0.01199 0.01339 1.87923 A41 1.90672 0.00783 0.00054 0.01633 0.01655 1.92327 A42 1.86262 -0.00343 -0.00090 -0.00560 -0.00663 1.85599 A43 2.06511 -0.00704 -0.00121 -0.01036 -0.01205 2.05307 A44 1.84142 -0.00168 0.00075 0.00083 0.00156 1.84298 A45 1.90202 0.00838 0.00020 0.01274 0.01316 1.91518 A46 1.89321 0.00637 0.00039 0.00910 0.00980 1.90301 A47 1.88967 -0.00476 -0.00004 -0.01174 -0.01173 1.87793 A48 1.86257 -0.00065 0.00003 0.00081 0.00076 1.86334 A49 1.69698 -0.00802 -0.00225 -0.01332 -0.01583 1.68115 D1 -1.37521 0.00948 0.00723 0.03246 0.04025 -1.33496 D2 1.02574 -0.00154 -0.00306 -0.01079 -0.01374 1.01200 D3 3.01431 0.00003 -0.00412 -0.00059 -0.00460 3.00971 D4 0.81717 0.00961 0.00678 0.03069 0.03792 0.85509 D5 -3.06508 -0.00140 -0.00351 -0.01257 -0.01607 -3.08114 D6 -1.07650 0.00016 -0.00457 -0.00237 -0.00693 -1.08343 D7 2.82613 0.00760 0.00686 0.02691 0.03418 2.86031 D8 -1.05611 -0.00341 -0.00343 -0.01635 -0.01980 -1.07592 D9 0.93246 -0.00185 -0.00449 -0.00615 -0.01066 0.92180 D10 1.20313 -0.00989 -0.00224 -0.02528 -0.02773 1.17540 D11 -2.95882 -0.00750 -0.00193 -0.01946 -0.02156 -2.98038 D12 -0.96438 -0.00524 -0.00142 -0.01226 -0.01375 -0.97813 D13 -1.07718 -0.00209 0.00091 0.00060 0.00121 -1.07598 D14 1.04405 0.00030 0.00122 0.00641 0.00738 1.05143 D15 3.03848 0.00256 0.00173 0.01361 0.01520 3.05368 D16 -3.03457 -0.00357 -0.00045 -0.01102 -0.01152 -3.04609 D17 -0.91334 -0.00117 -0.00014 -0.00521 -0.00535 -0.91869 D18 1.08109 0.00108 0.00036 0.00199 0.00247 1.08356 D19 -1.12270 0.00754 0.00054 0.01668 0.01771 -1.10499 D20 1.14805 0.00113 -0.00124 -0.00155 -0.00267 1.14538 D21 -3.13217 0.00366 -0.00056 0.01010 0.00964 -3.12253 D22 -0.55889 -0.00670 -0.00621 -0.02875 -0.03533 -0.59421 D23 -2.69933 -0.00756 -0.00661 -0.02928 -0.03628 -2.73561 D24 1.62689 -0.00845 -0.00747 -0.03335 -0.04117 1.58571 D25 -2.96275 0.00317 0.00437 0.01315 0.01756 -2.94519 D26 1.18000 0.00232 0.00396 0.01261 0.01661 1.19660 D27 -0.77697 0.00143 0.00311 0.00854 0.01171 -0.76526 D28 1.33540 -0.00021 0.00491 -0.00365 0.00157 1.33697 D29 -0.80504 -0.00106 0.00451 -0.00418 0.00062 -0.80442 D30 -2.76201 -0.00195 0.00365 -0.00825 -0.00427 -2.76628 D31 0.77289 -0.00725 -0.00025 -0.01046 -0.01114 0.76175 D32 -1.32176 -0.00530 -0.00071 -0.01177 -0.01273 -1.33450 D33 2.94650 -0.00537 -0.00093 -0.01131 -0.01251 2.93399 D34 2.89901 -0.00419 0.00053 -0.00774 -0.00739 2.89162 D35 0.80436 -0.00224 0.00006 -0.00905 -0.00898 0.79537 D36 -1.21057 -0.00231 -0.00016 -0.00859 -0.00876 -1.21933 D37 -1.37484 -0.00205 0.00054 0.00019 0.00058 -1.37426 D38 2.81368 -0.00010 0.00008 -0.00112 -0.00101 2.81268 D39 0.79876 -0.00017 -0.00014 -0.00066 -0.00079 0.79797 D40 1.20313 -0.00989 -0.00224 -0.02528 -0.02773 1.17540 D41 -1.07718 -0.00209 0.00091 0.00060 0.00121 -1.07598 D42 -3.03457 -0.00357 -0.00045 -0.01102 -0.01152 -3.04609 D43 -2.95882 -0.00750 -0.00193 -0.01946 -0.02156 -2.98038 D44 1.04405 0.00030 0.00122 0.00641 0.00738 1.05143 D45 -0.91334 -0.00117 -0.00014 -0.00521 -0.00535 -0.91869 D46 -0.96438 -0.00524 -0.00142 -0.01226 -0.01375 -0.97813 D47 3.03848 0.00256 0.00173 0.01361 0.01520 3.05368 D48 1.08109 0.00108 0.00036 0.00199 0.00247 1.08356 D49 -1.37521 0.00948 0.00723 0.03246 0.04025 -1.33496 D50 3.01431 0.00003 -0.00412 -0.00059 -0.00460 3.00971 D51 1.02574 -0.00154 -0.00306 -0.01079 -0.01374 1.01200 D52 0.81717 0.00961 0.00678 0.03069 0.03792 0.85509 D53 -1.07650 0.00016 -0.00457 -0.00237 -0.00693 -1.08343 D54 -3.06508 -0.00140 -0.00351 -0.01257 -0.01607 -3.08114 D55 2.82613 0.00760 0.00686 0.02691 0.03418 2.86031 D56 0.93246 -0.00185 -0.00449 -0.00615 -0.01066 0.92180 D57 -1.05611 -0.00341 -0.00343 -0.01635 -0.01980 -1.07592 D58 1.14805 0.00113 -0.00124 -0.00155 -0.00267 1.14538 D59 -1.12270 0.00754 0.00054 0.01668 0.01771 -1.10499 D60 -3.13217 0.00366 -0.00056 0.01010 0.00964 -3.12253 D61 -0.55889 -0.00670 -0.00621 -0.02875 -0.03533 -0.59421 D62 -2.69933 -0.00756 -0.00661 -0.02928 -0.03628 -2.73561 D63 1.62689 -0.00845 -0.00747 -0.03335 -0.04117 1.58571 D64 1.33540 -0.00021 0.00491 -0.00365 0.00157 1.33697 D65 -0.80504 -0.00106 0.00451 -0.00418 0.00062 -0.80442 D66 -2.76201 -0.00195 0.00365 -0.00825 -0.00427 -2.76628 D67 -2.96275 0.00317 0.00437 0.01315 0.01756 -2.94519 D68 1.18000 0.00232 0.00396 0.01261 0.01661 1.19660 D69 -0.77697 0.00143 0.00311 0.00854 0.01171 -0.76526 D70 0.77289 -0.00725 -0.00025 -0.01046 -0.01114 0.76175 D71 -1.32176 -0.00530 -0.00071 -0.01177 -0.01273 -1.33450 D72 2.94650 -0.00537 -0.00093 -0.01131 -0.01251 2.93399 D73 2.89901 -0.00419 0.00053 -0.00774 -0.00739 2.89162 D74 0.80436 -0.00224 0.00006 -0.00905 -0.00898 0.79537 D75 -1.21057 -0.00231 -0.00016 -0.00859 -0.00876 -1.21933 D76 -1.37484 -0.00205 0.00054 0.00019 0.00058 -1.37426 D77 2.81368 -0.00010 0.00008 -0.00112 -0.00101 2.81268 D78 0.79876 -0.00017 -0.00014 -0.00066 -0.00079 0.79797 Item Value Threshold Converged? Maximum Force 0.079310 0.000450 NO RMS Force 0.014477 0.000300 NO Maximum Displacement 0.294301 0.001800 NO RMS Displacement 0.059956 0.001200 NO Predicted change in Energy=-7.172739D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031063 -0.017719 -0.020783 2 6 0 -0.091537 0.056325 1.628699 3 6 0 1.418228 -0.098151 2.238617 4 6 0 2.454977 -0.996699 1.542924 5 6 0 2.555987 -0.914821 0.007786 6 6 0 3.129239 0.524087 -0.567416 7 6 0 1.950348 1.654812 -0.484144 8 6 0 0.477700 1.267236 -0.701669 9 1 0 0.301176 1.122947 -1.770869 10 1 0 -0.140097 2.121431 -0.390867 11 1 0 2.205434 2.419694 -1.224301 12 1 0 2.077252 2.122412 0.498703 13 1 0 3.310628 0.272175 -2.064208 14 17 0 4.673226 1.005383 -0.020687 15 16 0 0.935945 -1.429661 -0.690560 16 1 0 3.260643 -1.676849 -0.335915 17 1 0 2.228191 -2.042378 1.767179 18 1 0 3.435132 -0.781754 1.991271 19 1 0 1.299539 -0.460594 3.264528 20 1 0 1.797283 0.927084 2.315767 21 17 0 -1.052399 1.295544 2.303632 22 1 0 -0.797623 -1.239882 2.026240 23 1 0 -1.056944 -0.203469 -0.350058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.652250 0.000000 3 C 2.685480 1.635621 0.000000 4 C 3.095799 2.756982 1.538254 0.000000 5 C 2.738327 3.252670 2.634018 1.540634 0.000000 6 C 3.252670 3.926209 3.344930 2.687183 1.652250 7 C 2.634018 3.344930 3.281685 3.375524 2.685480 8 C 1.540634 2.687183 3.375524 3.751429 3.095799 9 H 2.115254 3.584545 4.337611 4.484749 3.521404 10 H 2.173664 2.888887 3.777448 4.494073 4.080027 11 H 3.520135 4.359036 4.353279 4.403583 3.572102 12 H 3.048773 3.201445 2.896983 3.310880 3.113674 13 H 3.927660 5.025821 4.715148 3.918364 2.504316 14 Cl 4.814257 5.130707 4.113059 3.372512 2.858443 15 S 1.837739 2.939870 3.253551 2.735574 1.837739 16 H 3.699641 4.254493 3.537654 2.154469 1.093324 17 H 3.521404 3.131273 2.158313 1.093237 2.115254 18 H 4.080027 3.642971 2.143921 1.099055 2.173664 19 H 3.572102 2.208673 1.094507 2.141580 3.520135 20 H 3.113674 2.190417 1.095784 2.175037 3.048773 21 Cl 2.858443 1.707177 2.837360 4.258490 4.814257 22 H 2.504316 1.528643 2.501729 3.297292 3.927660 23 H 1.093324 2.216975 3.583128 4.067700 3.699641 6 7 8 9 10 6 C 0.000000 7 C 1.635621 0.000000 8 C 2.756982 1.538254 0.000000 9 H 3.131273 2.158313 1.093237 0.000000 10 H 3.642971 2.143921 1.099055 1.759573 0.000000 11 H 2.208673 1.094507 2.141580 2.367803 2.507008 12 H 2.190417 1.095784 2.175037 3.050301 2.389137 13 H 1.528643 2.501729 3.297292 3.141124 4.257619 14 Cl 1.707177 2.837360 4.258490 4.710815 4.954864 15 S 2.939870 3.253551 2.735574 2.843555 3.722625 16 H 2.216975 3.583128 4.067700 4.319305 5.098528 17 H 3.584545 4.337611 4.484749 5.123520 5.253881 18 H 2.888887 3.777448 4.494073 5.253881 5.185107 19 H 4.359036 4.353279 4.403583 5.372109 4.701205 20 H 3.201445 2.896983 3.310880 4.356293 3.536351 21 Cl 5.130707 4.113059 3.372512 4.296918 2.962213 22 H 5.025821 4.715148 3.918364 4.605252 4.192037 23 H 4.254493 3.537654 2.154469 2.371196 2.499486 11 12 13 14 15 11 H 0.000000 12 H 1.753154 0.000000 13 H 2.557095 3.393097 0.000000 14 Cl 3.088520 2.873430 2.563249 0.000000 15 S 4.088278 3.915884 3.228355 4.510592 0.000000 16 H 4.322541 4.065880 2.605415 3.047807 2.364550 17 H 5.372109 4.356293 4.605252 4.296918 2.843555 18 H 4.701205 3.536351 4.192037 2.962213 3.722625 19 H 5.409833 3.863489 5.742548 4.931885 4.088278 20 H 3.863489 2.192923 4.680095 3.706236 3.915884 21 Cl 4.931885 3.706236 6.257899 6.186229 4.510592 22 H 5.742548 4.680095 5.991310 6.257899 3.228355 23 H 4.276493 3.994158 4.715955 5.865548 2.364550 16 17 18 19 20 16 H 0.000000 17 H 2.371196 0.000000 18 H 2.499486 1.759573 0.000000 19 H 4.276493 2.367803 2.507008 0.000000 20 H 3.994158 3.050301 2.389137 1.753154 0.000000 21 Cl 5.865548 4.710815 4.954864 3.088520 2.873430 22 H 4.715955 3.141124 4.257619 2.557095 3.393097 23 H 4.562084 4.319305 5.098528 4.322541 4.065880 21 22 23 21 Cl 0.000000 22 H 2.563249 0.000000 23 H 3.047807 2.605415 0.000000 Stoichiometry C8H12Cl2S Framework group C2[C2(S),X(C8H12Cl2)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635230 -1.212885 0.913390 2 6 0 -0.523266 -1.892081 -0.049164 3 6 0 -1.476071 -0.716644 -0.670263 4 6 0 -1.794352 0.546448 0.147981 5 6 0 -0.635230 1.212885 0.913390 6 6 0 0.523266 1.892081 -0.049164 7 6 0 1.476071 0.716644 -0.670263 8 6 0 1.794352 -0.546448 0.147981 9 1 0 2.543975 -0.301336 0.905050 10 1 0 2.257318 -1.275088 -0.532216 11 1 0 2.426655 1.194956 -0.926298 12 1 0 1.003035 0.442886 -1.620018 13 1 0 1.426583 2.634162 0.935763 14 17 0 0.000000 3.093114 -1.143772 15 16 0 0.000000 -0.000000 2.139227 16 1 0 -1.040402 2.029955 1.516375 17 1 0 -2.543975 0.301336 0.905050 18 1 0 -2.257318 1.275088 -0.532216 19 1 0 -2.426655 -1.194956 -0.926298 20 1 0 -1.003035 -0.442886 -1.620018 21 17 0 -0.000000 -3.093114 -1.143772 22 1 0 -1.426583 -2.634162 0.935763 23 1 0 1.040402 -2.029955 1.516375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0662768 0.4915282 0.4497014 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 102 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 201 basis functions, 428 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 952.3988627073 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 201 RedAO= T EigKep= 3.93D-03 NBF= 102 99 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 102 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/534375/Gau-8608.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 -0.000000 0.003044 Ang= 0.35 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 symmetry-blocked form, NReq=309165774. 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) = -1630.53122345 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.009621491 0.012290986 0.030211915 2 6 0.025586927 -0.127673656 -0.023263841 3 6 -0.033333124 0.017860285 0.001826036 4 6 -0.003657208 -0.001772053 -0.004654426 5 6 0.022383506 0.025363417 -0.003475192 6 6 -0.082325392 -0.039733529 -0.095604582 7 6 0.036623651 -0.008151566 0.005067695 8 6 0.001012680 -0.006030642 -0.000885922 9 1 -0.000115527 0.001137552 -0.001913555 10 1 0.001392179 -0.000336334 0.000509964 11 1 0.001059600 0.001305576 0.001678412 12 1 -0.001460281 0.001158689 0.000790525 13 1 -0.012640833 0.011466447 0.082305946 14 17 0.021698625 0.008823356 0.016510952 15 16 0.002235969 0.006597240 0.004684408 16 1 0.000515031 -0.000499806 0.000895246 17 1 0.000006533 -0.001459140 0.001685210 18 1 -0.001183842 0.000951031 -0.000073495 19 1 0.000136322 0.002222997 0.000827071 20 1 0.001973187 0.000354644 0.000284026 21 17 -0.010017163 0.025642868 0.007961987 22 1 0.040115717 0.069598365 -0.024745415 23 1 -0.000385065 0.000883272 -0.000622963 ------------------------------------------------------------------- Cartesian Forces: Max 0.127673656 RMS 0.028521473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083981747 RMS 0.012784726 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.40D-02 DEPred=-7.17D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-01 DXNew= 8.4853D-01 1.5846D+00 Trust test= 1.17D+00 RLast= 5.28D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.006 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09609098 RMS(Int)= 0.04593905 Iteration 2 RMS(Cart)= 0.02470513 RMS(Int)= 0.02279775 Iteration 3 RMS(Cart)= 0.02210524 RMS(Int)= 0.00258532 Iteration 4 RMS(Cart)= 0.00002053 RMS(Int)= 0.00258524 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00258524 ClnCor: largest displacement from symmetrization is 2.75D-09 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12230 -0.03999 -0.20198 0.00000 -0.19964 2.92267 R2 2.91138 -0.00170 -0.01184 0.00000 -0.01403 2.89735 R3 3.47282 -0.00914 -0.05502 0.00000 -0.05814 3.41469 R4 2.06608 0.00040 0.00132 0.00000 0.00132 2.06740 R5 3.09088 -0.03540 -0.18792 0.00000 -0.18489 2.90599 R6 3.22610 0.02740 -0.00377 0.00000 -0.00377 3.22233 R7 2.88872 -0.08398 -0.59135 0.00000 -0.59135 2.29737 R8 2.90688 -0.00076 -0.02179 0.00000 -0.02133 2.88555 R9 2.06832 0.00002 -0.00100 0.00000 -0.00100 2.06731 R10 2.07073 0.00103 0.01020 0.00000 0.01020 2.08093 R11 2.91138 -0.00170 -0.01184 0.00000 -0.01403 2.89735 R12 2.06592 0.00174 0.01025 0.00000 0.01025 2.07616 R13 2.07691 -0.00090 -0.00302 0.00000 -0.00302 2.07389 R14 3.12230 -0.03999 -0.20198 0.00000 -0.19964 2.92267 R15 3.47282 -0.00914 -0.05502 0.00000 -0.05814 3.41469 R16 2.06608 0.00040 0.00132 0.00000 0.00132 2.06740 R17 3.09088 -0.03540 -0.18792 0.00000 -0.18489 2.90599 R18 2.88872 -0.08398 -0.59135 0.00000 -0.59135 2.29737 R19 3.22610 0.02740 -0.00377 0.00000 -0.00377 3.22233 R20 2.90688 -0.00076 -0.02179 0.00000 -0.02133 2.88555 R21 2.06832 0.00002 -0.00100 0.00000 -0.00100 2.06731 R22 2.07073 0.00103 0.01020 0.00000 0.01020 2.08093 R23 2.06592 0.00174 0.01025 0.00000 0.01025 2.07616 R24 2.07691 -0.00090 -0.00302 0.00000 -0.00302 2.07389 A1 1.99975 -0.00050 -0.02967 0.00000 -0.02989 1.96986 A2 2.00153 -0.00553 -0.05961 0.00000 -0.05329 1.94824 A3 1.84828 0.00402 0.03919 0.00000 0.03948 1.88776 A4 1.88174 0.00322 0.05369 0.00000 0.04633 1.92808 A5 1.89490 -0.00044 0.00179 0.00000 0.00356 1.89846 A6 1.82703 -0.00062 -0.00148 0.00000 -0.00243 1.82460 A7 1.91161 0.02138 0.15044 0.00000 0.15033 2.06194 A8 2.03512 -0.01155 -0.10535 0.00000 -0.10228 1.93284 A9 1.81165 -0.00309 0.00459 0.00000 -0.00504 1.80661 A10 2.02713 -0.01306 -0.11000 0.00000 -0.10776 1.91937 A11 1.82275 0.00034 0.02851 0.00000 0.02328 1.84603 A12 1.82629 0.00718 0.05521 0.00000 0.05781 1.88410 A13 2.10440 -0.01085 -0.10067 0.00000 -0.09464 2.00976 A14 1.85533 0.00567 0.04191 0.00000 0.04200 1.89732 A15 1.83091 0.00216 0.01920 0.00000 0.01615 1.84706 A16 1.87923 0.00248 0.02677 0.00000 0.02611 1.90535 A17 1.92327 0.00330 0.03311 0.00000 0.03076 1.95403 A18 1.85599 -0.00206 -0.01325 0.00000 -0.01398 1.84201 A19 2.05307 -0.00588 -0.02409 0.00000 -0.02765 2.02542 A20 1.90301 0.00374 0.01960 0.00000 0.02183 1.92484 A21 1.87793 -0.00138 -0.02347 0.00000 -0.02310 1.85483 A22 1.84298 0.00011 0.00312 0.00000 0.00301 1.84599 A23 1.91518 0.00460 0.02632 0.00000 0.02802 1.94320 A24 1.86334 -0.00075 0.00153 0.00000 0.00102 1.86435 A25 1.99975 -0.00050 -0.02967 0.00000 -0.02989 1.96986 A26 1.88174 0.00322 0.05369 0.00000 0.04633 1.92808 A27 1.89490 -0.00044 0.00179 0.00000 0.00356 1.89846 A28 2.00153 -0.00553 -0.05961 0.00000 -0.05329 1.94824 A29 1.84828 0.00402 0.03919 0.00000 0.03948 1.88776 A30 1.82703 -0.00062 -0.00148 0.00000 -0.00243 1.82460 A31 1.91161 0.02138 0.15044 0.00000 0.15033 2.06194 A32 1.81165 -0.00309 0.00459 0.00000 -0.00504 1.80661 A33 2.03512 -0.01155 -0.10535 0.00000 -0.10228 1.93284 A34 1.82275 0.00034 0.02851 0.00000 0.02328 1.84603 A35 2.02713 -0.01306 -0.11000 0.00000 -0.10776 1.91937 A36 1.82629 0.00718 0.05521 0.00000 0.05781 1.88410 A37 2.10440 -0.01085 -0.10067 0.00000 -0.09464 2.00976 A38 1.85533 0.00567 0.04191 0.00000 0.04200 1.89732 A39 1.83091 0.00216 0.01920 0.00000 0.01615 1.84706 A40 1.87923 0.00248 0.02677 0.00000 0.02611 1.90535 A41 1.92327 0.00330 0.03311 0.00000 0.03076 1.95403 A42 1.85599 -0.00206 -0.01325 0.00000 -0.01398 1.84201 A43 2.05307 -0.00588 -0.02409 0.00000 -0.02765 2.02542 A44 1.84298 0.00011 0.00312 0.00000 0.00301 1.84599 A45 1.91518 0.00460 0.02632 0.00000 0.02802 1.94320 A46 1.90301 0.00374 0.01960 0.00000 0.02183 1.92484 A47 1.87793 -0.00138 -0.02347 0.00000 -0.02310 1.85483 A48 1.86334 -0.00075 0.00153 0.00000 0.00102 1.86435 A49 1.68115 -0.00523 -0.03166 0.00000 -0.03328 1.64787 D1 -1.33496 0.00789 0.08050 0.00000 0.08531 -1.24965 D2 1.01200 -0.00057 -0.02748 0.00000 -0.02622 0.98578 D3 3.00971 0.00043 -0.00919 0.00000 -0.00870 3.00102 D4 0.85509 0.00708 0.07584 0.00000 0.07924 0.93433 D5 -3.08114 -0.00139 -0.03214 0.00000 -0.03229 -3.11343 D6 -1.08343 -0.00039 -0.01385 0.00000 -0.01477 -1.09819 D7 2.86031 0.00597 0.06837 0.00000 0.07199 2.93231 D8 -1.07592 -0.00250 -0.03961 0.00000 -0.03954 -1.11546 D9 0.92180 -0.00150 -0.02133 0.00000 -0.02201 0.89978 D10 1.17540 -0.00635 -0.05547 0.00000 -0.05660 1.11880 D11 -2.98038 -0.00523 -0.04313 0.00000 -0.04398 -3.02437 D12 -0.97813 -0.00387 -0.02749 0.00000 -0.02752 -1.00564 D13 -1.07598 -0.00122 0.00242 0.00000 -0.00011 -1.07608 D14 1.05143 -0.00010 0.01476 0.00000 0.01251 1.06394 D15 3.05368 0.00126 0.03039 0.00000 0.02898 3.08266 D16 -3.04609 -0.00189 -0.02304 0.00000 -0.02320 -3.06929 D17 -0.91869 -0.00077 -0.01069 0.00000 -0.01058 -0.92927 D18 1.08356 0.00059 0.00494 0.00000 0.00589 1.08945 D19 -1.10499 0.00367 0.03542 0.00000 0.03907 -1.06592 D20 1.14538 0.00139 -0.00534 0.00000 -0.00429 1.14109 D21 -3.12253 0.00202 0.01928 0.00000 0.01993 -3.10260 D22 -0.59421 -0.00536 -0.07065 0.00000 -0.07375 -0.66797 D23 -2.73561 -0.00592 -0.07256 0.00000 -0.07593 -2.81154 D24 1.58571 -0.00686 -0.08234 0.00000 -0.08550 1.50021 D25 -2.94519 0.00240 0.03512 0.00000 0.03546 -2.90973 D26 1.19660 0.00185 0.03321 0.00000 0.03328 1.22989 D27 -0.76526 0.00091 0.02343 0.00000 0.02371 -0.74155 D28 1.33697 0.00002 0.00314 0.00000 0.00632 1.34329 D29 -0.80442 -0.00054 0.00124 0.00000 0.00414 -0.80028 D30 -2.76628 -0.00147 -0.00855 0.00000 -0.00543 -2.77171 D31 0.76175 -0.00432 -0.02229 0.00000 -0.02539 0.73636 D32 -1.33450 -0.00335 -0.02547 0.00000 -0.02713 -1.36163 D33 2.93399 -0.00367 -0.02502 0.00000 -0.02691 2.90708 D34 2.89162 -0.00236 -0.01479 0.00000 -0.01597 2.87564 D35 0.79537 -0.00139 -0.01797 0.00000 -0.01771 0.77766 D36 -1.21933 -0.00170 -0.01752 0.00000 -0.01749 -1.23682 D37 -1.37426 -0.00167 0.00116 0.00000 -0.00024 -1.37450 D38 2.81268 -0.00070 -0.00202 0.00000 -0.00198 2.81070 D39 0.79797 -0.00101 -0.00157 0.00000 -0.00176 0.79622 D40 1.17540 -0.00635 -0.05547 0.00000 -0.05660 1.11880 D41 -1.07598 -0.00122 0.00242 0.00000 -0.00011 -1.07608 D42 -3.04609 -0.00189 -0.02304 0.00000 -0.02320 -3.06929 D43 -2.98038 -0.00523 -0.04313 0.00000 -0.04398 -3.02437 D44 1.05143 -0.00010 0.01476 0.00000 0.01251 1.06394 D45 -0.91869 -0.00077 -0.01069 0.00000 -0.01058 -0.92927 D46 -0.97813 -0.00387 -0.02749 0.00000 -0.02752 -1.00564 D47 3.05368 0.00126 0.03039 0.00000 0.02898 3.08266 D48 1.08356 0.00059 0.00494 0.00000 0.00589 1.08945 D49 -1.33496 0.00789 0.08050 0.00000 0.08531 -1.24965 D50 3.00971 0.00043 -0.00919 0.00000 -0.00870 3.00102 D51 1.01200 -0.00057 -0.02748 0.00000 -0.02622 0.98578 D52 0.85509 0.00708 0.07584 0.00000 0.07924 0.93433 D53 -1.08343 -0.00039 -0.01385 0.00000 -0.01477 -1.09819 D54 -3.08114 -0.00139 -0.03214 0.00000 -0.03229 -3.11343 D55 2.86031 0.00597 0.06837 0.00000 0.07199 2.93231 D56 0.92180 -0.00150 -0.02133 0.00000 -0.02201 0.89978 D57 -1.07592 -0.00250 -0.03961 0.00000 -0.03954 -1.11546 D58 1.14538 0.00139 -0.00534 0.00000 -0.00429 1.14109 D59 -1.10499 0.00367 0.03542 0.00000 0.03907 -1.06592 D60 -3.12253 0.00202 0.01928 0.00000 0.01993 -3.10260 D61 -0.59421 -0.00536 -0.07065 0.00000 -0.07375 -0.66797 D62 -2.73561 -0.00592 -0.07256 0.00000 -0.07593 -2.81154 D63 1.58571 -0.00686 -0.08234 0.00000 -0.08550 1.50021 D64 1.33697 0.00002 0.00314 0.00000 0.00632 1.34329 D65 -0.80442 -0.00054 0.00124 0.00000 0.00414 -0.80028 D66 -2.76628 -0.00147 -0.00855 0.00000 -0.00543 -2.77171 D67 -2.94519 0.00240 0.03512 0.00000 0.03546 -2.90973 D68 1.19660 0.00185 0.03321 0.00000 0.03328 1.22989 D69 -0.76526 0.00091 0.02343 0.00000 0.02371 -0.74155 D70 0.76175 -0.00432 -0.02229 0.00000 -0.02539 0.73636 D71 -1.33450 -0.00335 -0.02547 0.00000 -0.02713 -1.36163 D72 2.93399 -0.00367 -0.02502 0.00000 -0.02691 2.90708 D73 2.89162 -0.00236 -0.01479 0.00000 -0.01597 2.87564 D74 0.79537 -0.00139 -0.01797 0.00000 -0.01771 0.77766 D75 -1.21933 -0.00170 -0.01752 0.00000 -0.01749 -1.23682 D76 -1.37426 -0.00167 0.00116 0.00000 -0.00024 -1.37450 D77 2.81268 -0.00070 -0.00202 0.00000 -0.00198 2.81070 D78 0.79797 -0.00101 -0.00157 0.00000 -0.00176 0.79622 Item Value Threshold Converged? Maximum Force 0.083982 0.000450 NO RMS Force 0.012785 0.000300 NO Maximum Displacement 0.604828 0.001800 NO RMS Displacement 0.119999 0.001200 NO Predicted change in Energy=-1.369602D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001937 -0.054843 -0.037785 2 6 0 0.050961 -0.026842 1.507792 3 6 0 1.428326 -0.065185 2.190556 4 6 0 2.458438 -0.973483 1.523107 5 6 0 2.507072 -0.924652 -0.008553 6 6 0 2.936198 0.458128 -0.552397 7 6 0 1.941197 1.624640 -0.434098 8 6 0 0.478559 1.256766 -0.672803 9 1 0 0.281849 1.156176 -1.749018 10 1 0 -0.114686 2.109967 -0.319934 11 1 0 2.234056 2.408483 -1.138802 12 1 0 2.099587 2.054135 0.567421 13 1 0 3.076888 0.263436 -1.744147 14 17 0 4.449017 0.915837 0.087541 15 16 0 0.927532 -1.454483 -0.708185 16 1 0 3.227320 -1.668503 -0.361844 17 1 0 2.265183 -2.023485 1.782338 18 1 0 3.429614 -0.711595 1.962014 19 1 0 1.295701 -0.376256 3.230954 20 1 0 1.769960 0.980645 2.236599 21 17 0 -0.865322 1.275535 2.117612 22 1 0 -0.505561 -1.059064 1.828365 23 1 0 -1.032564 -0.238200 -0.342863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546608 0.000000 3 C 2.645788 1.537781 0.000000 4 C 3.051996 2.586950 1.526965 0.000000 5 C 2.652004 3.022887 2.595854 1.533210 0.000000 6 C 3.022887 3.578291 3.173535 2.566219 1.546608 7 C 2.595854 3.173535 3.163441 3.293696 2.645788 8 C 1.533210 2.566219 3.293696 3.703506 3.051996 9 H 2.115002 3.472701 4.280931 4.469876 3.508658 10 H 2.186232 2.816731 3.662613 4.418759 4.022374 11 H 3.501794 4.207276 4.225264 4.309733 3.530126 12 H 3.035490 3.067839 2.752577 3.195088 3.061203 13 H 3.531047 4.451472 4.278742 3.547872 2.179112 14 Cl 4.553509 4.716848 3.809153 3.097222 2.677272 15 S 1.806974 2.777965 3.253251 2.748399 1.806974 16 H 3.621051 4.034829 3.510236 2.151110 1.094023 17 H 3.508658 2.994117 2.168388 1.098659 2.115002 18 H 4.022374 3.477140 2.115474 1.097455 2.186232 19 H 3.530126 2.154242 1.093976 2.150669 3.501794 20 H 3.061203 2.121592 1.101179 2.191275 3.035490 21 Cl 2.677272 1.705181 2.657757 4.056957 4.553509 22 H 2.179112 1.215716 2.204291 2.980906 3.531047 23 H 1.094023 2.154907 3.536118 4.026113 3.621051 6 7 8 9 10 6 C 0.000000 7 C 1.537781 0.000000 8 C 2.586950 1.526965 0.000000 9 H 2.994117 2.168388 1.098659 0.000000 10 H 3.477140 2.115474 1.097455 1.763303 0.000000 11 H 2.154242 1.093976 2.150669 2.398280 2.505244 12 H 2.121592 1.101179 2.191275 3.078375 2.386111 13 H 1.215716 2.204291 2.980906 2.934153 3.952746 14 Cl 1.705181 2.657757 4.056957 4.560264 4.734910 15 S 2.777965 3.253251 2.748399 2.883709 3.733934 16 H 2.154907 3.536118 4.026113 4.310321 5.044561 17 H 3.472701 4.280931 4.469876 5.149207 5.212365 18 H 2.816731 3.662613 4.418759 5.212365 5.072531 19 H 4.207276 4.225264 4.309733 5.308142 4.558432 20 H 3.067839 2.752577 3.195088 4.257985 3.370924 21 Cl 4.716848 3.809153 3.097222 4.034982 2.683536 22 H 4.451472 4.278742 3.547872 4.280767 3.848471 23 H 4.034829 3.510236 2.151110 2.376812 2.521292 11 12 13 14 15 11 H 0.000000 12 H 1.747811 0.000000 13 H 2.382862 3.083029 0.000000 14 Cl 2.939042 2.654398 2.379799 0.000000 15 S 4.100603 3.912964 2.940102 4.318849 0.000000 16 H 4.267558 3.999169 2.380290 2.893666 2.335547 17 H 5.308142 4.257985 4.280767 4.034982 2.883709 18 H 4.558432 3.370924 3.848471 2.683536 3.733934 19 H 5.265933 3.694244 5.322919 4.636157 4.100603 20 H 3.694244 2.011763 4.250740 3.435112 3.912964 21 Cl 4.636157 3.435112 5.610575 5.700243 4.318849 22 H 5.322919 4.250740 5.229320 5.610575 2.940102 23 H 4.278932 3.986702 4.370679 5.618255 2.335547 16 17 18 19 20 16 H 0.000000 17 H 2.376812 0.000000 18 H 2.521292 1.763303 0.000000 19 H 4.278932 2.398280 2.505244 0.000000 20 H 3.986702 3.078375 2.386111 1.747811 0.000000 21 Cl 5.618255 4.560264 4.734910 2.939042 2.654398 22 H 4.370679 2.934153 3.952746 2.382862 3.083029 23 H 4.493634 4.310321 5.044561 4.267558 3.999169 21 22 23 21 Cl 0.000000 22 H 2.379799 0.000000 23 H 2.893666 2.380290 0.000000 Stoichiometry C8H12Cl2S Framework group C2[C2(S),X(C8H12Cl2)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584948 -1.190007 0.908238 2 6 0 -0.568245 -1.696508 0.010686 3 6 0 -1.440577 -0.653128 -0.707066 4 6 0 -1.751075 0.602265 0.104847 5 6 0 -0.584948 1.190007 0.908238 6 6 0 0.568245 1.696508 0.010686 7 6 0 1.440577 0.653128 -0.707066 8 6 0 1.751075 -0.602265 0.104847 9 1 0 2.543962 -0.396029 0.836864 10 1 0 2.156571 -1.334856 -0.604583 11 1 0 2.379259 1.127670 -1.007848 12 1 0 0.915367 0.417014 -1.645682 13 1 0 1.307288 2.264386 0.791260 14 17 0 0.000000 2.850122 -1.109097 15 16 0 -0.000000 0.000000 2.135785 16 1 0 -0.953938 2.034254 1.498136 17 1 0 -2.543962 0.396029 0.836864 18 1 0 -2.156571 1.334856 -0.604583 19 1 0 -2.379259 -1.127670 -1.007848 20 1 0 -0.915367 -0.417014 -1.645682 21 17 0 -0.000000 -2.850122 -1.109097 22 1 0 -1.307288 -2.264386 0.791260 23 1 0 0.953938 -2.034254 1.498136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0998866 0.5641800 0.5079133 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 102 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 201 basis functions, 428 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 991.6176802985 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 201 RedAO= T EigKep= 3.45D-03 NBF= 102 99 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 102 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/534375/Gau-8608.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999975 -0.000000 0.000000 0.007023 Ang= 0.80 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 symmetry-blocked form, NReq=309165774. 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) = -1630.64427958 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002979720 0.017121924 0.007066876 2 6 -0.007078832 -0.097799553 0.000973117 3 6 -0.003974091 0.012561826 -0.004609605 4 6 0.002091770 -0.011007351 0.006669057 5 6 0.011826207 0.008979690 0.011466724 6 6 -0.034582244 -0.025121703 -0.088254053 7 6 0.007299110 -0.002751337 0.011575598 8 6 -0.004420838 0.004135421 -0.011548510 9 1 0.002160029 0.002738243 0.000425352 10 1 -0.003366469 -0.003851436 -0.000847453 11 1 0.001484951 -0.000143449 -0.000502950 12 1 -0.006859344 0.001043482 -0.003778808 13 1 -0.003108144 0.009107857 0.050486050 14 17 0.047906836 0.014230921 0.015144002 15 16 -0.002654192 -0.007831211 -0.005560596 16 1 0.002435567 0.001599113 0.000808984 17 1 -0.000580652 0.001921719 0.002883481 18 1 0.001024356 -0.003058984 -0.004059330 19 1 -0.001483814 0.000146803 0.000505332 20 1 0.005199527 -0.005940782 0.000301452 21 17 -0.030648849 0.036688874 0.021011888 22 1 0.021488803 0.045124389 -0.011978136 23 1 -0.001179966 0.002105544 0.001821529 ------------------------------------------------------------------- Cartesian Forces: Max 0.097799553 RMS 0.021443516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052006979 RMS 0.009254202 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00356 0.00363 0.00487 0.00904 0.01911 Eigenvalues --- 0.02140 0.02813 0.03403 0.03482 0.03899 Eigenvalues --- 0.04163 0.04478 0.04591 0.04618 0.04717 Eigenvalues --- 0.04874 0.04910 0.05178 0.05493 0.05590 Eigenvalues --- 0.05718 0.05809 0.06834 0.07122 0.07388 Eigenvalues --- 0.08114 0.08328 0.08737 0.08754 0.08803 Eigenvalues --- 0.08812 0.09259 0.09661 0.11177 0.11802 Eigenvalues --- 0.14005 0.15983 0.16277 0.18540 0.20762 Eigenvalues --- 0.20984 0.22306 0.23390 0.24825 0.25835 Eigenvalues --- 0.26510 0.27722 0.28178 0.28195 0.28354 Eigenvalues --- 0.28414 0.33753 0.33758 0.34223 0.34256 Eigenvalues --- 0.34266 0.34270 0.34309 0.34309 0.34406 Eigenvalues --- 0.34406 0.72083 10.65036 RFO step: Lambda=-5.53743087D-02 EMin= 3.56394454D-03 Quartic linear search produced a step of 0.21659. Iteration 1 RMS(Cart)= 0.04750192 RMS(Int)= 0.03003558 Iteration 2 RMS(Cart)= 0.02249629 RMS(Int)= 0.00701306 Iteration 3 RMS(Cart)= 0.00683215 RMS(Int)= 0.00038610 Iteration 4 RMS(Cart)= 0.00000171 RMS(Int)= 0.00038609 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038609 ClnCor: largest displacement from symmetrization is 3.98D-10 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92267 0.00703 -0.04324 0.06513 0.02214 2.94481 R2 2.89735 0.00476 -0.00304 0.02029 0.01701 2.91435 R3 3.41469 0.00993 -0.01259 0.04804 0.03499 3.44968 R4 2.06740 0.00025 0.00029 0.00027 0.00055 2.06796 R5 2.90599 0.00728 -0.04004 0.06280 0.02313 2.92911 R6 3.22233 0.05201 -0.00082 0.09412 0.09330 3.31563 R7 2.29737 -0.05131 -0.12808 -0.33216 -0.46024 1.83713 R8 2.88555 0.00755 -0.00462 0.02760 0.02312 2.90867 R9 2.06731 0.00062 -0.00022 0.00162 0.00140 2.06871 R10 2.08093 -0.00402 0.00221 -0.01246 -0.01025 2.07067 R11 2.89735 0.00476 -0.00304 0.02029 0.01701 2.91435 R12 2.07616 -0.00105 0.00222 -0.00445 -0.00224 2.07393 R13 2.07389 -0.00145 -0.00065 -0.00344 -0.00410 2.06979 R14 2.92267 0.00703 -0.04324 0.06513 0.02214 2.94481 R15 3.41469 0.00993 -0.01259 0.04804 0.03499 3.44968 R16 2.06740 0.00025 0.00029 0.00027 0.00055 2.06796 R17 2.90599 0.00728 -0.04004 0.06280 0.02313 2.92911 R18 2.29737 -0.05131 -0.12808 -0.33216 -0.46024 1.83713 R19 3.22233 0.05201 -0.00082 0.09412 0.09330 3.31563 R20 2.88555 0.00755 -0.00462 0.02760 0.02312 2.90867 R21 2.06731 0.00062 -0.00022 0.00162 0.00140 2.06871 R22 2.08093 -0.00402 0.00221 -0.01246 -0.01025 2.07067 R23 2.07616 -0.00105 0.00222 -0.00445 -0.00224 2.07393 R24 2.07389 -0.00145 -0.00065 -0.00344 -0.00410 2.06979 A1 1.96986 0.01667 -0.00647 0.07785 0.07151 2.04137 A2 1.94824 -0.00486 -0.01154 -0.01638 -0.02698 1.92126 A3 1.88776 -0.00603 0.00855 -0.03184 -0.02349 1.86426 A4 1.92808 -0.00801 0.01003 -0.03560 -0.02630 1.90178 A5 1.89846 -0.00313 0.00077 -0.01142 -0.01036 1.88810 A6 1.82460 0.00438 -0.00053 0.01199 0.01086 1.83547 A7 2.06194 -0.00548 0.03256 -0.05495 -0.02268 2.03927 A8 1.93284 0.00251 -0.02215 0.03054 0.00902 1.94186 A9 1.80661 0.00279 -0.00109 0.02621 0.02394 1.83054 A10 1.91937 0.00169 -0.02334 0.02498 0.00232 1.92169 A11 1.84603 0.00196 0.00504 0.01545 0.01993 1.86596 A12 1.88410 -0.00355 0.01252 -0.04568 -0.03302 1.85108 A13 2.00976 0.00598 -0.02050 0.03560 0.01568 2.02544 A14 1.89732 -0.00390 0.00910 -0.02630 -0.01692 1.88040 A15 1.84706 0.00339 0.00350 0.03113 0.03440 1.88146 A16 1.90535 -0.00134 0.00566 -0.01286 -0.00732 1.89803 A17 1.95403 -0.00538 0.00666 -0.03153 -0.02557 1.92846 A18 1.84201 0.00092 -0.00303 0.00193 -0.00129 1.84072 A19 2.02542 -0.00028 -0.00599 0.00499 -0.00155 2.02387 A20 1.92484 -0.00312 0.00473 -0.02282 -0.01770 1.90714 A21 1.85483 0.00445 -0.00500 0.03157 0.02669 1.88152 A22 1.84599 0.00312 0.00065 0.01520 0.01581 1.86179 A23 1.94320 -0.00374 0.00607 -0.02560 -0.01926 1.92394 A24 1.86435 -0.00069 0.00022 -0.00567 -0.00538 1.85897 A25 1.96986 0.01667 -0.00647 0.07785 0.07151 2.04137 A26 1.92808 -0.00801 0.01003 -0.03560 -0.02630 1.90178 A27 1.89846 -0.00313 0.00077 -0.01142 -0.01036 1.88810 A28 1.94824 -0.00486 -0.01154 -0.01638 -0.02698 1.92126 A29 1.88776 -0.00603 0.00855 -0.03184 -0.02349 1.86426 A30 1.82460 0.00438 -0.00053 0.01199 0.01086 1.83547 A31 2.06194 -0.00548 0.03256 -0.05495 -0.02268 2.03927 A32 1.80661 0.00279 -0.00109 0.02621 0.02394 1.83054 A33 1.93284 0.00251 -0.02215 0.03054 0.00902 1.94186 A34 1.84603 0.00196 0.00504 0.01545 0.01993 1.86596 A35 1.91937 0.00169 -0.02334 0.02498 0.00232 1.92169 A36 1.88410 -0.00355 0.01252 -0.04568 -0.03302 1.85108 A37 2.00976 0.00598 -0.02050 0.03560 0.01568 2.02544 A38 1.89732 -0.00390 0.00910 -0.02630 -0.01692 1.88040 A39 1.84706 0.00339 0.00350 0.03113 0.03440 1.88146 A40 1.90535 -0.00134 0.00566 -0.01286 -0.00732 1.89803 A41 1.95403 -0.00538 0.00666 -0.03153 -0.02557 1.92846 A42 1.84201 0.00092 -0.00303 0.00193 -0.00129 1.84072 A43 2.02542 -0.00028 -0.00599 0.00499 -0.00155 2.02387 A44 1.84599 0.00312 0.00065 0.01520 0.01581 1.86179 A45 1.94320 -0.00374 0.00607 -0.02560 -0.01926 1.92394 A46 1.92484 -0.00312 0.00473 -0.02282 -0.01770 1.90714 A47 1.85483 0.00445 -0.00500 0.03157 0.02669 1.88152 A48 1.86435 -0.00069 0.00022 -0.00567 -0.00538 1.85897 A49 1.64787 0.00445 -0.00721 0.02099 0.01292 1.66079 D1 -1.24965 0.00257 0.01848 0.01498 0.03410 -1.21554 D2 0.98578 0.00255 -0.00568 0.03149 0.02588 1.01166 D3 3.00102 0.00105 -0.00188 0.00619 0.00448 3.00550 D4 0.93433 0.00101 0.01716 0.01518 0.03249 0.96682 D5 -3.11343 0.00099 -0.00699 0.03169 0.02427 -3.08916 D6 -1.09819 -0.00051 -0.00320 0.00639 0.00287 -1.09532 D7 2.93231 0.00014 0.01559 0.00213 0.01839 2.95070 D8 -1.11546 0.00011 -0.00856 0.01864 0.01017 -1.10529 D9 0.89978 -0.00139 -0.00477 -0.00666 -0.01123 0.88855 D10 1.11880 0.00123 -0.01226 0.01861 0.00597 1.12477 D11 -3.02437 -0.00059 -0.00953 0.00403 -0.00584 -3.03021 D12 -1.00564 -0.00152 -0.00596 -0.00687 -0.01305 -1.01870 D13 -1.07608 0.00127 -0.00002 0.00897 0.00873 -1.06735 D14 1.06394 -0.00055 0.00271 -0.00561 -0.00308 1.06086 D15 3.08266 -0.00147 0.00628 -0.01651 -0.01029 3.07237 D16 -3.06929 0.00211 -0.00502 0.02029 0.01529 -3.05401 D17 -0.92927 0.00029 -0.00229 0.00570 0.00347 -0.92580 D18 1.08945 -0.00063 0.00128 -0.00519 -0.00374 1.08571 D19 -1.06592 -0.00783 0.00846 -0.04828 -0.03950 -1.10541 D20 1.14109 0.00425 -0.00093 0.01435 0.01368 1.15476 D21 -3.10260 -0.00084 0.00432 -0.00950 -0.00505 -3.10765 D22 -0.66797 -0.00181 -0.01597 -0.01799 -0.03464 -0.70261 D23 -2.81154 -0.00124 -0.01645 -0.00582 -0.02281 -2.83435 D24 1.50021 -0.00220 -0.01852 -0.01135 -0.03015 1.47006 D25 -2.90973 -0.00221 0.00768 -0.03743 -0.02987 -2.93959 D26 1.22989 -0.00164 0.00721 -0.02525 -0.01804 1.21185 D27 -0.74155 -0.00260 0.00514 -0.03078 -0.02537 -0.76692 D28 1.34329 0.00005 0.00137 -0.00461 -0.00305 1.34024 D29 -0.80028 0.00062 0.00090 0.00757 0.00878 -0.79150 D30 -2.77171 -0.00034 -0.00118 0.00204 0.00144 -2.77027 D31 0.73636 0.00316 -0.00550 0.02580 0.01965 0.75601 D32 -1.36163 0.00167 -0.00588 0.01998 0.01368 -1.34795 D33 2.90708 0.00160 -0.00583 0.02074 0.01454 2.92162 D34 2.87564 0.00125 -0.00346 0.00657 0.00277 2.87841 D35 0.77766 -0.00024 -0.00384 0.00074 -0.00320 0.77445 D36 -1.23682 -0.00031 -0.00379 0.00150 -0.00234 -1.23917 D37 -1.37450 -0.00162 -0.00005 -0.01766 -0.01777 -1.39227 D38 2.81070 -0.00311 -0.00043 -0.02349 -0.02374 2.78695 D39 0.79622 -0.00318 -0.00038 -0.02273 -0.02288 0.77333 D40 1.11880 0.00123 -0.01226 0.01861 0.00597 1.12477 D41 -1.07608 0.00127 -0.00002 0.00897 0.00873 -1.06735 D42 -3.06929 0.00211 -0.00502 0.02029 0.01529 -3.05401 D43 -3.02437 -0.00059 -0.00953 0.00403 -0.00584 -3.03021 D44 1.06394 -0.00055 0.00271 -0.00561 -0.00308 1.06086 D45 -0.92927 0.00029 -0.00229 0.00570 0.00347 -0.92580 D46 -1.00564 -0.00152 -0.00596 -0.00687 -0.01305 -1.01870 D47 3.08266 -0.00147 0.00628 -0.01651 -0.01029 3.07237 D48 1.08945 -0.00063 0.00128 -0.00519 -0.00374 1.08571 D49 -1.24965 0.00257 0.01848 0.01498 0.03410 -1.21554 D50 3.00102 0.00105 -0.00188 0.00619 0.00448 3.00550 D51 0.98578 0.00255 -0.00568 0.03149 0.02588 1.01166 D52 0.93433 0.00101 0.01716 0.01518 0.03249 0.96682 D53 -1.09819 -0.00051 -0.00320 0.00639 0.00287 -1.09532 D54 -3.11343 0.00099 -0.00699 0.03169 0.02427 -3.08916 D55 2.93231 0.00014 0.01559 0.00213 0.01839 2.95070 D56 0.89978 -0.00139 -0.00477 -0.00666 -0.01123 0.88855 D57 -1.11546 0.00011 -0.00856 0.01864 0.01017 -1.10529 D58 1.14109 0.00425 -0.00093 0.01435 0.01368 1.15476 D59 -1.06592 -0.00783 0.00846 -0.04828 -0.03950 -1.10541 D60 -3.10260 -0.00084 0.00432 -0.00950 -0.00505 -3.10765 D61 -0.66797 -0.00181 -0.01597 -0.01799 -0.03464 -0.70261 D62 -2.81154 -0.00124 -0.01645 -0.00582 -0.02281 -2.83435 D63 1.50021 -0.00220 -0.01852 -0.01135 -0.03015 1.47006 D64 1.34329 0.00005 0.00137 -0.00461 -0.00305 1.34024 D65 -0.80028 0.00062 0.00090 0.00757 0.00878 -0.79150 D66 -2.77171 -0.00034 -0.00118 0.00204 0.00144 -2.77027 D67 -2.90973 -0.00221 0.00768 -0.03743 -0.02987 -2.93959 D68 1.22989 -0.00164 0.00721 -0.02525 -0.01804 1.21185 D69 -0.74155 -0.00260 0.00514 -0.03078 -0.02537 -0.76692 D70 0.73636 0.00316 -0.00550 0.02580 0.01965 0.75601 D71 -1.36163 0.00167 -0.00588 0.01998 0.01368 -1.34795 D72 2.90708 0.00160 -0.00583 0.02074 0.01454 2.92162 D73 2.87564 0.00125 -0.00346 0.00657 0.00277 2.87841 D74 0.77766 -0.00024 -0.00384 0.00074 -0.00320 0.77445 D75 -1.23682 -0.00031 -0.00379 0.00150 -0.00234 -1.23917 D76 -1.37450 -0.00162 -0.00005 -0.01766 -0.01777 -1.39227 D77 2.81070 -0.00311 -0.00043 -0.02349 -0.02374 2.78695 D78 0.79622 -0.00318 -0.00038 -0.02273 -0.02288 0.77333 Item Value Threshold Converged? Maximum Force 0.052007 0.000450 NO RMS Force 0.009254 0.000300 NO Maximum Displacement 0.343069 0.001800 NO RMS Displacement 0.061266 0.001200 NO Predicted change in Energy=-4.943342D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013156 -0.032020 -0.021775 2 6 0 0.010755 -0.069975 1.535904 3 6 0 1.404238 -0.104299 2.213834 4 6 0 2.462362 -0.995561 1.539178 5 6 0 2.534339 -0.911558 0.000940 6 6 0 2.960997 0.455804 -0.612786 7 6 0 1.952411 1.625770 -0.484347 8 6 0 0.470725 1.267310 -0.697063 9 1 0 0.275756 1.155366 -1.771265 10 1 0 -0.131402 2.117220 -0.358315 11 1 0 2.236834 2.392722 -1.211872 12 1 0 2.098129 2.087235 0.498755 13 1 0 3.070559 0.279862 -1.562602 14 17 0 4.538285 0.952085 -0.025987 15 16 0 0.932580 -1.439590 -0.697610 16 1 0 3.257799 -1.654728 -0.348102 17 1 0 2.263459 -2.045740 1.788208 18 1 0 3.435585 -0.750552 1.977884 19 1 0 1.264997 -0.442892 3.245517 20 1 0 1.764656 0.927593 2.291099 21 17 0 -0.960497 1.221859 2.218766 22 1 0 -0.439283 -0.898612 1.772413 23 1 0 -1.048866 -0.210145 -0.326903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558325 0.000000 3 C 2.648052 1.550020 0.000000 4 C 3.081099 2.620515 1.539199 0.000000 5 C 2.695150 3.071295 2.612603 1.542210 0.000000 6 C 3.071295 3.687444 3.275209 2.643113 1.558325 7 C 2.612603 3.275209 3.251741 3.350535 2.648052 8 C 1.542210 2.643113 3.350535 3.753395 3.081099 9 H 2.134027 3.536814 4.329116 4.512955 3.537524 10 H 2.178640 2.896912 3.729516 4.474092 4.050769 11 H 3.515417 4.309359 4.320161 4.370309 3.532377 12 H 3.036398 3.175903 2.868066 3.273954 3.070970 13 H 3.461317 4.368699 4.145561 3.408467 2.037567 14 Cl 4.656619 4.897208 3.994371 3.248465 2.736730 15 S 1.825492 2.777443 3.237587 2.746018 1.825492 16 H 3.665899 4.074828 3.521794 2.151522 1.094316 17 H 3.537524 3.006988 2.165320 1.097476 2.134027 18 H 4.050769 3.519658 2.144687 1.095288 2.178640 19 H 3.532377 2.152897 1.094716 2.156553 3.515417 20 H 3.070970 2.154444 1.095752 2.179610 3.036398 21 Cl 2.736730 1.754556 2.711216 4.134580 4.656619 22 H 2.037567 0.972168 2.055324 2.912618 3.461317 23 H 1.094316 2.147672 3.533309 4.053129 3.665899 6 7 8 9 10 6 C 0.000000 7 C 1.550020 0.000000 8 C 2.620515 1.539199 0.000000 9 H 3.006988 2.165320 1.097476 0.000000 10 H 3.519658 2.144687 1.095288 1.757091 0.000000 11 H 2.152897 1.094716 2.156553 2.385330 2.532390 12 H 2.154444 1.095752 2.179610 3.056536 2.388781 13 H 0.972168 2.055324 2.912618 2.936148 3.883136 14 Cl 1.754556 2.711216 4.134580 4.610474 4.824309 15 S 2.777443 3.237587 2.746018 2.884085 3.728012 16 H 2.147672 3.533309 4.053129 4.337580 5.070935 17 H 3.536814 4.329116 4.512955 5.183424 5.260528 18 H 2.896912 3.729516 4.474092 5.260528 5.138612 19 H 4.309359 4.320161 4.370309 5.357343 4.635915 20 H 3.175903 2.868066 3.273954 4.332609 3.468377 21 Cl 4.897208 3.994371 3.248465 4.177690 2.851389 22 H 4.368699 4.145561 3.408467 4.157855 3.705406 23 H 4.074828 3.521794 2.151522 2.388603 2.501870 11 12 13 14 15 11 H 0.000000 12 H 1.743217 0.000000 13 H 2.298323 2.908850 0.000000 14 Cl 2.962843 2.741949 2.228742 0.000000 15 S 4.080705 3.902343 2.876748 4.378618 0.000000 16 H 4.262665 4.008028 2.291878 2.922135 2.361162 17 H 5.357343 4.332609 4.157855 4.177690 2.884085 18 H 4.635915 3.468377 3.705406 2.851389 3.728012 19 H 5.371544 3.826272 5.186563 4.833541 4.080705 20 H 3.826272 2.160664 4.120188 3.614209 3.902343 21 Cl 4.833541 3.614209 5.606738 5.945444 4.378618 22 H 5.186563 4.120188 4.982983 5.606738 2.876748 23 H 4.284146 3.982868 4.328593 5.714682 2.361162 16 17 18 19 20 16 H 0.000000 17 H 2.388603 0.000000 18 H 2.501870 1.757091 0.000000 19 H 4.284146 2.385330 2.532390 0.000000 20 H 3.982868 3.056536 2.388781 1.743217 0.000000 21 Cl 5.714682 4.610474 4.824309 2.962843 2.741949 22 H 4.328593 2.936148 3.883136 2.298323 2.908850 23 H 4.542536 4.337580 5.070935 4.262665 4.008028 21 22 23 21 Cl 0.000000 22 H 2.228742 0.000000 23 H 2.922135 2.291878 0.000000 Stoichiometry C8H12Cl2S Framework group C2[C2(S),X(C8H12Cl2)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625290 -1.193721 0.881330 2 6 0 -0.555651 -1.758000 0.035548 3 6 0 -1.455970 -0.723605 -0.686957 4 6 0 -1.794237 0.550189 0.108128 5 6 0 -0.625290 1.193721 0.881330 6 6 0 0.555651 1.758000 0.035548 7 6 0 1.455970 0.723605 -0.686957 8 6 0 1.794237 -0.550189 0.108128 9 1 0 2.571899 -0.319857 0.847481 10 1 0 2.231462 -1.273542 -0.588470 11 1 0 2.389344 1.226543 -0.959483 12 1 0 0.974536 0.466258 -1.637045 13 1 0 1.119280 2.225925 0.674671 14 17 0 0.000000 2.972722 -1.102066 15 16 0 0.000000 0.000000 2.112777 16 1 0 -1.022014 2.028336 1.467466 17 1 0 -2.571899 0.319857 0.847481 18 1 0 -2.231462 1.273542 -0.588470 19 1 0 -2.389344 -1.226543 -0.959483 20 1 0 -0.974536 -0.466258 -1.637045 21 17 0 -0.000000 -2.972722 -1.102066 22 1 0 -1.119280 -2.225925 0.674671 23 1 0 1.022014 -2.028336 1.467466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1014132 0.5276294 0.4840084 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 102 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 201 basis functions, 428 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 978.6193149408 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 201 RedAO= T EigKep= 3.68D-03 NBF= 102 99 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 102 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/534375/Gau-8608.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000000 -0.000000 -0.006288 Ang= -0.72 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 symmetry-blocked form, NReq=309165774. 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) = -1630.64756507 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000030659 0.014235745 0.004193190 2 6 0.069981800 0.059292486 -0.040960115 3 6 -0.001582189 0.011171824 -0.003645949 4 6 -0.001435615 -0.003248135 -0.000166503 5 6 0.007180345 0.007040366 0.010914032 6 6 -0.047404058 0.007323278 0.088261017 7 6 0.004951136 -0.001231726 0.010703973 8 6 -0.000177496 -0.001511359 -0.003213002 9 1 -0.000131679 -0.000015363 0.000779395 10 1 -0.001290916 -0.000394799 0.001035082 11 1 0.000858957 0.000296068 -0.000563092 12 1 -0.002799714 -0.000121696 -0.000152723 13 1 0.015999557 -0.020530160 -0.110248785 14 17 0.025900602 0.007693640 0.009671473 15 16 -0.001931209 -0.005698045 -0.004045929 16 1 0.000488996 -0.000297231 0.000065280 17 1 0.000338261 0.000624883 -0.000346602 18 1 0.001250155 0.000274535 -0.001120477 19 1 -0.000780513 -0.000064620 0.000727433 20 1 0.002306088 -0.001334752 -0.000881436 21 17 -0.016129108 0.021137212 0.010800038 22 1 -0.055099413 -0.094834203 0.028333664 23 1 -0.000524644 0.000192051 -0.000139963 ------------------------------------------------------------------- Cartesian Forces: Max 0.110248785 RMS 0.026462584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113231356 RMS 0.013512444 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.29D-03 DEPred=-4.94D-02 R= 6.65D-02 Trust test= 6.65D-02 RLast= 7.09D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00370 0.00501 0.00904 0.01880 Eigenvalues --- 0.02132 0.02878 0.03416 0.03466 0.03774 Eigenvalues --- 0.04023 0.04355 0.04586 0.04622 0.04862 Eigenvalues --- 0.04964 0.04967 0.05179 0.05643 0.05718 Eigenvalues --- 0.05863 0.06729 0.07232 0.07635 0.08248 Eigenvalues --- 0.08355 0.08807 0.08808 0.08857 0.08884 Eigenvalues --- 0.09116 0.09613 0.11136 0.11835 0.13848 Eigenvalues --- 0.15634 0.15919 0.18330 0.19627 0.20585 Eigenvalues --- 0.22251 0.22286 0.23991 0.25998 0.26494 Eigenvalues --- 0.27433 0.27810 0.28200 0.28281 0.28344 Eigenvalues --- 0.33733 0.33753 0.34179 0.34223 0.34257 Eigenvalues --- 0.34270 0.34297 0.34309 0.34401 0.34406 Eigenvalues --- 0.35549 0.62556 10.65036 RFO step: Lambda=-2.32404886D-02 EMin= 3.63574379D-03 Quartic linear search produced a step of -0.42585. Iteration 1 RMS(Cart)= 0.05409529 RMS(Int)= 0.00436077 Iteration 2 RMS(Cart)= 0.00445574 RMS(Int)= 0.00038337 Iteration 3 RMS(Cart)= 0.00000635 RMS(Int)= 0.00038329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038329 ClnCor: largest displacement from symmetrization is 7.57D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94481 -0.00342 -0.00943 0.01646 0.00681 2.95162 R2 2.91435 -0.00362 -0.00724 0.01058 0.00355 2.91791 R3 3.44968 0.00427 -0.01490 0.04540 0.03060 3.48028 R4 2.06796 0.00050 -0.00024 0.00115 0.00091 2.06887 R5 2.92911 -0.00008 -0.00985 0.02355 0.01344 2.94256 R6 3.31563 0.02870 -0.03973 0.08730 0.04757 3.36320 R7 1.83713 0.11323 0.19599 0.04067 0.23667 2.07380 R8 2.90867 0.00104 -0.00985 0.02025 0.01054 2.91921 R9 2.06871 0.00080 -0.00060 0.00243 0.00184 2.07055 R10 2.07067 -0.00056 0.00437 -0.00956 -0.00520 2.06547 R11 2.91435 -0.00362 -0.00724 0.01058 0.00355 2.91791 R12 2.07393 -0.00074 0.00095 -0.00360 -0.00265 2.07128 R13 2.06979 0.00072 0.00174 -0.00187 -0.00012 2.06967 R14 2.94481 -0.00342 -0.00943 0.01646 0.00681 2.95162 R15 3.44968 0.00427 -0.01490 0.04540 0.03060 3.48028 R16 2.06796 0.00050 -0.00024 0.00115 0.00091 2.06887 R17 2.92911 -0.00008 -0.00985 0.02355 0.01344 2.94256 R18 1.83713 0.11323 0.19599 0.04067 0.23667 2.07380 R19 3.31563 0.02870 -0.03973 0.08730 0.04757 3.36320 R20 2.90867 0.00104 -0.00985 0.02025 0.01054 2.91921 R21 2.06871 0.00080 -0.00060 0.00243 0.00184 2.07055 R22 2.07067 -0.00056 0.00437 -0.00956 -0.00520 2.06547 R23 2.07393 -0.00074 0.00095 -0.00360 -0.00265 2.07128 R24 2.06979 0.00072 0.00174 -0.00187 -0.00012 2.06967 A1 2.04137 0.00014 -0.03045 0.06402 0.03361 2.07497 A2 1.92126 -0.00073 0.01149 -0.04368 -0.03278 1.88849 A3 1.86426 -0.00013 0.01001 -0.02146 -0.01145 1.85282 A4 1.90178 0.00074 0.01120 -0.01097 0.00041 1.90219 A5 1.88810 0.00016 0.00441 -0.00126 0.00313 1.89122 A6 1.83547 -0.00021 -0.00463 0.00921 0.00472 1.84019 A7 2.03927 -0.00078 0.00966 -0.03802 -0.03055 2.00871 A8 1.94186 -0.00172 -0.00384 -0.00418 -0.00802 1.93384 A9 1.83054 0.00179 -0.01019 0.04649 0.03694 1.86748 A10 1.92169 -0.00029 -0.00099 -0.00698 -0.00789 1.91380 A11 1.86596 0.00226 -0.00849 0.04932 0.04137 1.90732 A12 1.85108 -0.00097 0.01406 -0.04246 -0.02838 1.82271 A13 2.02544 0.00080 -0.00668 0.00563 -0.00224 2.02320 A14 1.88040 -0.00113 0.00720 -0.02826 -0.02067 1.85973 A15 1.88146 0.00173 -0.01465 0.05820 0.04370 1.92516 A16 1.89803 -0.00044 0.00312 -0.01245 -0.00931 1.88872 A17 1.92846 -0.00137 0.01089 -0.02464 -0.01351 1.91494 A18 1.84072 0.00039 0.00055 0.00099 0.00154 1.84225 A19 2.02387 -0.00097 0.00066 -0.00518 -0.00524 2.01863 A20 1.90714 0.00024 0.00754 -0.01776 -0.00987 1.89727 A21 1.88152 0.00135 -0.01137 0.03387 0.02253 1.90405 A22 1.86179 0.00054 -0.00673 0.02273 0.01602 1.87782 A23 1.92394 -0.00108 0.00820 -0.03006 -0.02136 1.90259 A24 1.85897 -0.00003 0.00229 -0.00447 -0.00225 1.85673 A25 2.04137 0.00014 -0.03045 0.06402 0.03361 2.07497 A26 1.90178 0.00074 0.01120 -0.01097 0.00041 1.90219 A27 1.88810 0.00016 0.00441 -0.00126 0.00313 1.89122 A28 1.92126 -0.00073 0.01149 -0.04368 -0.03278 1.88849 A29 1.86426 -0.00013 0.01001 -0.02146 -0.01145 1.85282 A30 1.83547 -0.00021 -0.00463 0.00921 0.00472 1.84019 A31 2.03927 -0.00078 0.00966 -0.03802 -0.03055 2.00871 A32 1.83054 0.00179 -0.01019 0.04649 0.03694 1.86748 A33 1.94186 -0.00172 -0.00384 -0.00418 -0.00802 1.93384 A34 1.86596 0.00226 -0.00849 0.04932 0.04137 1.90732 A35 1.92169 -0.00029 -0.00099 -0.00698 -0.00789 1.91380 A36 1.85108 -0.00097 0.01406 -0.04246 -0.02838 1.82271 A37 2.02544 0.00080 -0.00668 0.00563 -0.00224 2.02320 A38 1.88040 -0.00113 0.00720 -0.02826 -0.02067 1.85973 A39 1.88146 0.00173 -0.01465 0.05820 0.04370 1.92516 A40 1.89803 -0.00044 0.00312 -0.01245 -0.00931 1.88872 A41 1.92846 -0.00137 0.01089 -0.02464 -0.01351 1.91494 A42 1.84072 0.00039 0.00055 0.00099 0.00154 1.84225 A43 2.02387 -0.00097 0.00066 -0.00518 -0.00524 2.01863 A44 1.86179 0.00054 -0.00673 0.02273 0.01602 1.87782 A45 1.92394 -0.00108 0.00820 -0.03006 -0.02136 1.90259 A46 1.90714 0.00024 0.00754 -0.01776 -0.00987 1.89727 A47 1.88152 0.00135 -0.01137 0.03387 0.02253 1.90405 A48 1.85897 -0.00003 0.00229 -0.00447 -0.00225 1.85673 A49 1.66079 -0.00118 -0.00550 0.01102 0.00438 1.66517 D1 -1.21554 0.00265 -0.01452 0.10532 0.09081 -1.12473 D2 1.01166 -0.00006 -0.01102 0.05795 0.04716 1.05882 D3 3.00550 -0.00102 -0.00191 0.03172 0.03012 3.03562 D4 0.96682 0.00314 -0.01384 0.10326 0.08892 1.05574 D5 -3.08916 0.00043 -0.01034 0.05589 0.04527 -3.04390 D6 -1.09532 -0.00054 -0.00122 0.02966 0.02823 -1.06709 D7 2.95070 0.00246 -0.00783 0.08124 0.07318 3.02387 D8 -1.10529 -0.00025 -0.00433 0.03387 0.02953 -1.07576 D9 0.88855 -0.00121 0.00478 0.00764 0.01249 0.90104 D10 1.12477 0.00007 -0.00254 0.00718 0.00428 1.12905 D11 -3.03021 0.00015 0.00249 -0.00186 0.00022 -3.02999 D12 -1.01870 -0.00013 0.00556 -0.00984 -0.00464 -1.02333 D13 -1.06735 0.00032 -0.00372 0.02624 0.02257 -1.04478 D14 1.06086 0.00041 0.00131 0.01719 0.01851 1.07938 D15 3.07237 0.00012 0.00438 0.00921 0.01366 3.08603 D16 -3.05401 0.00011 -0.00651 0.02168 0.01517 -3.03884 D17 -0.92580 0.00019 -0.00148 0.01263 0.01111 -0.91469 D18 1.08571 -0.00009 0.00159 0.00465 0.00625 1.09197 D19 -1.10541 -0.00058 0.01682 -0.05185 -0.03497 -1.14039 D20 1.15476 -0.00039 -0.00582 -0.00952 -0.01553 1.13923 D21 -3.10765 0.00003 0.00215 -0.01137 -0.00928 -3.11693 D22 -0.70261 -0.00365 0.01475 -0.11949 -0.10447 -0.80708 D23 -2.83435 -0.00274 0.00971 -0.08508 -0.07530 -2.90965 D24 1.47006 -0.00348 0.01284 -0.10078 -0.08786 1.38221 D25 -2.93959 -0.00028 0.01272 -0.07425 -0.06143 -3.00102 D26 1.21185 0.00063 0.00768 -0.03984 -0.03225 1.17960 D27 -0.76692 -0.00011 0.01080 -0.05554 -0.04481 -0.81173 D28 1.34024 -0.00021 0.00130 -0.04751 -0.04621 1.29403 D29 -0.79150 0.00070 -0.00374 -0.01310 -0.01704 -0.80854 D30 -2.77027 -0.00005 -0.00061 -0.02881 -0.02960 -2.79987 D31 0.75601 0.00156 -0.00837 0.05308 0.04425 0.80027 D32 -1.34795 0.00134 -0.00583 0.04059 0.03450 -1.31344 D33 2.92162 0.00052 -0.00619 0.03686 0.03026 2.95188 D34 2.87841 0.00029 -0.00118 0.01013 0.00872 2.88713 D35 0.77445 0.00007 0.00136 -0.00237 -0.00103 0.77342 D36 -1.23917 -0.00076 0.00100 -0.00610 -0.00528 -1.24445 D37 -1.39227 -0.00025 0.00757 -0.00944 -0.00195 -1.39422 D38 2.78695 -0.00047 0.01011 -0.02193 -0.01170 2.77525 D39 0.77333 -0.00129 0.00974 -0.02567 -0.01595 0.75739 D40 1.12477 0.00007 -0.00254 0.00718 0.00428 1.12905 D41 -1.06735 0.00032 -0.00372 0.02624 0.02257 -1.04478 D42 -3.05401 0.00011 -0.00651 0.02168 0.01517 -3.03884 D43 -3.03021 0.00015 0.00249 -0.00186 0.00022 -3.02999 D44 1.06086 0.00041 0.00131 0.01719 0.01851 1.07938 D45 -0.92580 0.00019 -0.00148 0.01263 0.01111 -0.91469 D46 -1.01870 -0.00013 0.00556 -0.00984 -0.00464 -1.02333 D47 3.07237 0.00012 0.00438 0.00921 0.01366 3.08603 D48 1.08571 -0.00009 0.00159 0.00465 0.00625 1.09197 D49 -1.21554 0.00265 -0.01452 0.10532 0.09081 -1.12473 D50 3.00550 -0.00102 -0.00191 0.03172 0.03012 3.03562 D51 1.01166 -0.00006 -0.01102 0.05795 0.04716 1.05882 D52 0.96682 0.00314 -0.01384 0.10326 0.08892 1.05574 D53 -1.09532 -0.00054 -0.00122 0.02966 0.02823 -1.06709 D54 -3.08916 0.00043 -0.01034 0.05589 0.04527 -3.04390 D55 2.95070 0.00246 -0.00783 0.08124 0.07318 3.02387 D56 0.88855 -0.00121 0.00478 0.00764 0.01249 0.90104 D57 -1.10529 -0.00025 -0.00433 0.03387 0.02953 -1.07576 D58 1.15476 -0.00039 -0.00582 -0.00952 -0.01553 1.13923 D59 -1.10541 -0.00058 0.01682 -0.05185 -0.03497 -1.14039 D60 -3.10765 0.00003 0.00215 -0.01137 -0.00928 -3.11693 D61 -0.70261 -0.00365 0.01475 -0.11949 -0.10447 -0.80708 D62 -2.83435 -0.00274 0.00971 -0.08508 -0.07530 -2.90965 D63 1.47006 -0.00348 0.01284 -0.10078 -0.08786 1.38221 D64 1.34024 -0.00021 0.00130 -0.04751 -0.04621 1.29403 D65 -0.79150 0.00070 -0.00374 -0.01310 -0.01704 -0.80854 D66 -2.77027 -0.00005 -0.00061 -0.02881 -0.02960 -2.79987 D67 -2.93959 -0.00028 0.01272 -0.07425 -0.06143 -3.00102 D68 1.21185 0.00063 0.00768 -0.03984 -0.03225 1.17960 D69 -0.76692 -0.00011 0.01080 -0.05554 -0.04481 -0.81173 D70 0.75601 0.00156 -0.00837 0.05308 0.04425 0.80027 D71 -1.34795 0.00134 -0.00583 0.04059 0.03450 -1.31344 D72 2.92162 0.00052 -0.00619 0.03686 0.03026 2.95188 D73 2.87841 0.00029 -0.00118 0.01013 0.00872 2.88713 D74 0.77445 0.00007 0.00136 -0.00237 -0.00103 0.77342 D75 -1.23917 -0.00076 0.00100 -0.00610 -0.00528 -1.24445 D76 -1.39227 -0.00025 0.00757 -0.00944 -0.00195 -1.39422 D77 2.78695 -0.00047 0.01011 -0.02193 -0.01170 2.77525 D78 0.77333 -0.00129 0.00974 -0.02567 -0.01595 0.75739 Item Value Threshold Converged? Maximum Force 0.113231 0.000450 NO RMS Force 0.013512 0.000300 NO Maximum Displacement 0.322005 0.001800 NO RMS Displacement 0.057324 0.001200 NO Predicted change in Energy=-3.660232D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019714 -0.006155 -0.019951 2 6 0 -0.022307 -0.111346 1.538431 3 6 0 1.384087 -0.068821 2.205451 4 6 0 2.464275 -0.965947 1.561480 5 6 0 2.551338 -0.906619 0.020989 6 6 0 2.972798 0.434444 -0.659856 7 6 0 1.982064 1.618328 -0.456056 8 6 0 0.488113 1.294640 -0.678931 9 1 0 0.302725 1.214468 -1.756234 10 1 0 -0.117503 2.134891 -0.322953 11 1 0 2.274184 2.396339 -1.170127 12 1 0 2.119655 2.061997 0.533327 13 1 0 3.077682 0.230329 -1.733000 14 17 0 4.603406 0.922205 -0.139629 15 16 0 0.935684 -1.430431 -0.691106 16 1 0 3.274195 -1.658079 -0.312733 17 1 0 2.269530 -2.007358 1.842396 18 1 0 3.441569 -0.709558 1.984176 19 1 0 1.246871 -0.389789 3.244047 20 1 0 1.745896 0.960991 2.262321 21 17 0 -1.062670 1.142414 2.254782 22 1 0 -0.516790 -1.056745 1.795357 23 1 0 -1.053824 -0.173046 -0.338309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561931 0.000000 3 C 2.631919 1.557135 0.000000 4 C 3.097148 2.629441 1.544778 0.000000 5 C 2.724485 3.091720 2.614622 1.544089 0.000000 6 C 3.091720 3.755130 3.314703 2.674700 1.561931 7 C 2.614622 3.314703 3.207439 3.313828 2.631919 8 C 1.544089 2.674700 3.313828 3.746320 3.097148 9 H 2.146757 3.566265 4.302455 4.520369 3.565640 10 H 2.164590 2.918800 3.674771 4.453297 4.061008 11 H 3.515231 4.347256 4.273618 4.336217 3.522087 12 H 3.026594 3.212734 2.806679 3.216257 3.043275 13 H 3.547439 4.519837 4.297574 3.558222 2.155497 14 Cl 4.716929 5.028055 4.104332 3.321863 2.753430 15 S 1.841683 2.761986 3.231886 2.761608 1.841683 16 H 3.696541 4.084864 3.526967 2.155851 1.094799 17 H 3.565640 2.989945 2.161885 1.096074 2.146757 18 H 4.061008 3.543301 2.166272 1.095222 2.164590 19 H 3.522087 2.144171 1.095688 2.155241 3.515231 20 H 3.043275 2.190997 1.093002 2.172633 3.026594 21 Cl 2.753430 1.779727 2.730594 4.167156 4.716929 22 H 2.155497 1.097407 2.181170 2.991603 3.547439 23 H 1.094799 2.142426 3.524909 4.076139 3.696541 6 7 8 9 10 6 C 0.000000 7 C 1.557135 0.000000 8 C 2.629441 1.544778 0.000000 9 H 2.989945 2.161885 1.096074 0.000000 10 H 3.543301 2.166272 1.095222 1.754441 0.000000 11 H 2.144171 1.095688 2.155241 2.372128 2.550730 12 H 2.190997 1.093002 2.172633 3.043292 2.396540 13 H 1.097407 2.181170 2.991603 2.944394 3.978039 14 Cl 1.779727 2.730594 4.167156 4.603769 4.877621 15 S 2.761986 3.231886 2.761608 2.920723 3.735807 16 H 2.142426 3.524909 4.076139 4.377769 5.088255 17 H 3.566265 4.302455 4.520369 5.215230 5.248322 18 H 2.918800 3.674771 4.453297 5.248322 5.106929 19 H 4.347256 4.273618 4.336217 5.335528 4.578101 20 H 3.212734 2.806679 3.216257 4.277357 3.396165 21 Cl 5.028055 4.104332 3.321863 4.237658 2.919429 22 H 4.519837 4.297574 3.558222 4.294625 3.851389 23 H 4.084864 3.526967 2.155851 2.403316 2.490683 11 12 13 14 15 11 H 0.000000 12 H 1.742819 0.000000 13 H 2.377821 3.067419 0.000000 14 Cl 2.942834 2.814430 2.312003 0.000000 15 S 4.082304 3.885624 2.903759 4.392176 0.000000 16 H 4.263033 3.985944 2.371046 2.907686 2.379837 17 H 5.335528 4.277357 4.294625 4.237658 2.920723 18 H 4.578101 3.396165 3.851389 2.919429 3.735807 19 H 5.320039 3.757794 5.339233 4.943371 4.082304 20 H 3.757794 2.083587 4.274355 3.733126 3.885624 21 Cl 4.943371 3.733126 5.820379 6.155169 4.392176 22 H 5.339233 4.274355 5.198662 5.820379 2.903759 23 H 4.285941 3.978207 4.379179 5.765700 2.379837 16 17 18 19 20 16 H 0.000000 17 H 2.403316 0.000000 18 H 2.490683 1.754441 0.000000 19 H 4.285941 2.372128 2.550730 0.000000 20 H 3.978207 3.043292 2.396540 1.742819 0.000000 21 Cl 5.765700 4.603769 4.877621 2.942834 2.814430 22 H 4.379179 2.944394 3.978039 2.377821 3.067419 23 H 4.575776 4.377769 5.088255 4.263033 3.985944 21 22 23 21 Cl 0.000000 22 H 2.312003 0.000000 23 H 2.907686 2.371046 0.000000 Stoichiometry C8H12Cl2S Framework group C2[C2(S),X(C8H12Cl2)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978344 -0.947918 0.846156 2 6 0 0.000000 -1.877565 0.059883 3 6 0 -1.127850 -1.140119 -0.720370 4 6 0 -1.872887 -0.031964 0.056323 5 6 0 -0.978344 0.947918 0.846156 6 6 0 -0.000000 1.877565 0.059883 7 6 0 1.127850 1.140119 -0.720370 8 6 0 1.872887 0.031964 0.056323 9 1 0 2.558620 0.503108 0.769885 10 1 0 2.496286 -0.537344 -0.641369 11 1 0 1.857326 1.904218 -1.011145 12 1 0 0.738162 0.735153 -1.657813 13 1 0 0.451705 2.559782 0.791214 14 17 0 -0.895261 2.944492 -1.048089 15 16 0 0.000000 0.000000 2.085547 16 1 0 -1.624917 1.610614 1.430419 17 1 0 -2.558620 -0.503108 0.769885 18 1 0 -2.496286 0.537344 -0.641369 19 1 0 -1.857326 -1.904218 -1.011145 20 1 0 -0.738162 -0.735153 -1.657813 21 17 0 0.895261 -2.944492 -1.048089 22 1 0 -0.451705 -2.559782 0.791214 23 1 0 1.624917 -1.610614 1.430419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1350766 0.5028833 0.4674659 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 102 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 201 basis functions, 428 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 969.9008653254 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 201 RedAO= T EigKep= 3.83D-03 NBF= 102 99 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 102 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/534375/Gau-8608.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.988541 0.000000 -0.000000 -0.150955 Ang= -17.36 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 symmetry-blocked form, NReq=309165774. 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) = -1630.67421565 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001709741 0.001815079 0.004934728 2 6 0.020972531 -0.014557931 -0.013762939 3 6 -0.004737722 -0.000287756 0.001837420 4 6 -0.002131037 0.001907167 -0.003519004 5 6 0.003694050 0.004039637 -0.000777553 6 6 -0.028183006 -0.006716618 -0.001343175 7 6 0.004491201 -0.000439606 -0.002353888 8 6 0.001580994 -0.003530074 0.002366649 9 1 -0.001423952 -0.002138782 0.000668194 10 1 0.000904210 0.001565707 0.001194938 11 1 -0.000241832 0.001317410 0.000626106 12 1 0.001953480 -0.002378491 0.000864478 13 1 -0.002795195 -0.000307280 0.003360410 14 17 0.017281453 0.005246525 0.006973334 15 16 -0.001037473 -0.003061071 -0.002173531 16 1 -0.001109505 -0.001496362 0.000560633 17 1 0.000525089 -0.000513318 -0.002551332 18 1 0.000234844 0.001795079 0.001191407 19 1 0.000945207 0.000757903 0.000847482 20 1 -0.002415099 0.001016481 -0.001831581 21 17 -0.010559642 0.014586221 0.007109020 22 1 0.003268896 0.001704936 -0.002367996 23 1 0.000492249 -0.000324855 -0.001853799 ------------------------------------------------------------------- Cartesian Forces: Max 0.028183006 RMS 0.006250238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019310643 RMS 0.003099655 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.67D-02 DEPred=-3.66D-02 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 5.32D-01 DXNew= 7.1352D-01 1.5954D+00 Trust test= 7.28D-01 RLast= 5.32D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00387 0.00396 0.00528 0.00909 0.01883 Eigenvalues --- 0.02168 0.02955 0.03532 0.03544 0.03705 Eigenvalues --- 0.03994 0.04207 0.04589 0.04593 0.04801 Eigenvalues --- 0.04893 0.05059 0.05228 0.05718 0.05736 Eigenvalues --- 0.05980 0.06729 0.07364 0.07854 0.08303 Eigenvalues --- 0.08307 0.08763 0.08768 0.08806 0.08888 Eigenvalues --- 0.08996 0.09547 0.10933 0.11739 0.13535 Eigenvalues --- 0.15228 0.15661 0.17880 0.19817 0.20159 Eigenvalues --- 0.22233 0.22343 0.24166 0.25997 0.26404 Eigenvalues --- 0.27525 0.27790 0.28208 0.28256 0.28298 Eigenvalues --- 0.33749 0.33753 0.34154 0.34223 0.34263 Eigenvalues --- 0.34270 0.34306 0.34309 0.34405 0.34406 Eigenvalues --- 0.47595 0.58995 10.65036 RFO step: Lambda=-4.45505228D-03 EMin= 3.87078069D-03 Quartic linear search produced a step of -0.02865. Iteration 1 RMS(Cart)= 0.03709847 RMS(Int)= 0.00057805 Iteration 2 RMS(Cart)= 0.00067467 RMS(Int)= 0.00009679 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00009679 ClnCor: largest displacement from symmetrization is 8.58D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95162 -0.00878 -0.00020 -0.03083 -0.03105 2.92057 R2 2.91791 -0.00464 -0.00010 -0.01311 -0.01318 2.90472 R3 3.48028 -0.00010 -0.00088 0.00529 0.00436 3.48464 R4 2.06887 0.00012 -0.00003 0.00045 0.00043 2.06930 R5 2.94256 -0.00796 -0.00039 -0.02808 -0.02843 2.91413 R6 3.36320 0.01931 -0.00136 0.02940 0.02804 3.39124 R7 2.07380 -0.00350 -0.00678 0.00398 -0.00281 2.07099 R8 2.91921 -0.00131 -0.00030 -0.00204 -0.00231 2.91690 R9 2.07055 0.00046 -0.00005 0.00146 0.00140 2.07195 R10 2.06547 0.00006 0.00015 -0.00053 -0.00038 2.06510 R11 2.91791 -0.00464 -0.00010 -0.01311 -0.01318 2.90472 R12 2.07128 -0.00026 0.00008 -0.00073 -0.00066 2.07062 R13 2.06967 0.00109 0.00000 0.00274 0.00275 2.07242 R14 2.95162 -0.00878 -0.00020 -0.03083 -0.03105 2.92057 R15 3.48028 -0.00010 -0.00088 0.00529 0.00436 3.48464 R16 2.06887 0.00012 -0.00003 0.00045 0.00043 2.06930 R17 2.94256 -0.00796 -0.00039 -0.02808 -0.02843 2.91413 R18 2.07380 -0.00350 -0.00678 0.00398 -0.00281 2.07099 R19 3.36320 0.01931 -0.00136 0.02940 0.02804 3.39124 R20 2.91921 -0.00131 -0.00030 -0.00204 -0.00231 2.91690 R21 2.07055 0.00046 -0.00005 0.00146 0.00140 2.07195 R22 2.06547 0.00006 0.00015 -0.00053 -0.00038 2.06510 R23 2.07128 -0.00026 0.00008 -0.00073 -0.00066 2.07062 R24 2.06967 0.00109 0.00000 0.00274 0.00275 2.07242 A1 2.07497 -0.00618 -0.00096 -0.02233 -0.02327 2.05171 A2 1.88849 0.00137 0.00094 -0.00623 -0.00525 1.88324 A3 1.85282 0.00300 0.00033 0.01810 0.01853 1.87135 A4 1.90219 0.00310 -0.00001 0.01702 0.01688 1.91907 A5 1.89122 0.00109 -0.00009 0.00265 0.00266 1.89388 A6 1.84019 -0.00211 -0.00014 -0.00827 -0.00843 1.83175 A7 2.00871 0.00418 0.00088 0.00877 0.00936 2.01807 A8 1.93384 -0.00186 0.00023 -0.01451 -0.01414 1.91969 A9 1.86748 -0.00173 -0.00106 0.00171 0.00061 1.86809 A10 1.91380 -0.00224 0.00023 -0.01214 -0.01188 1.90192 A11 1.90732 -0.00040 -0.00119 0.00630 0.00520 1.91252 A12 1.82271 0.00191 0.00081 0.01103 0.01184 1.83454 A13 2.02320 -0.00240 0.00006 -0.01802 -0.01801 2.00519 A14 1.85973 0.00208 0.00059 0.01791 0.01865 1.87839 A15 1.92516 -0.00193 -0.00125 -0.01869 -0.02002 1.90515 A16 1.88872 0.00031 0.00027 0.00727 0.00763 1.89635 A17 1.91494 0.00240 0.00039 0.00982 0.00977 1.92471 A18 1.84225 -0.00025 -0.00004 0.00461 0.00460 1.84686 A19 2.01863 -0.00056 0.00015 0.00172 0.00172 2.02035 A20 1.89727 0.00222 0.00028 0.01474 0.01512 1.91239 A21 1.90405 -0.00145 -0.00065 -0.01087 -0.01149 1.89256 A22 1.87782 -0.00190 -0.00046 -0.01466 -0.01510 1.86272 A23 1.90259 0.00136 0.00061 0.00226 0.00293 1.90551 A24 1.85673 0.00043 0.00006 0.00753 0.00761 1.86434 A25 2.07497 -0.00618 -0.00096 -0.02233 -0.02327 2.05171 A26 1.90219 0.00310 -0.00001 0.01702 0.01688 1.91907 A27 1.89122 0.00109 -0.00009 0.00265 0.00266 1.89388 A28 1.88849 0.00137 0.00094 -0.00623 -0.00525 1.88324 A29 1.85282 0.00300 0.00033 0.01810 0.01853 1.87135 A30 1.84019 -0.00211 -0.00014 -0.00827 -0.00843 1.83175 A31 2.00871 0.00418 0.00088 0.00877 0.00936 2.01807 A32 1.86748 -0.00173 -0.00106 0.00171 0.00061 1.86809 A33 1.93384 -0.00186 0.00023 -0.01451 -0.01414 1.91969 A34 1.90732 -0.00040 -0.00119 0.00630 0.00520 1.91252 A35 1.91380 -0.00224 0.00023 -0.01214 -0.01188 1.90192 A36 1.82271 0.00191 0.00081 0.01103 0.01184 1.83454 A37 2.02320 -0.00240 0.00006 -0.01802 -0.01801 2.00519 A38 1.85973 0.00208 0.00059 0.01791 0.01865 1.87839 A39 1.92516 -0.00193 -0.00125 -0.01869 -0.02002 1.90515 A40 1.88872 0.00031 0.00027 0.00727 0.00763 1.89635 A41 1.91494 0.00240 0.00039 0.00982 0.00977 1.92471 A42 1.84225 -0.00025 -0.00004 0.00461 0.00460 1.84686 A43 2.01863 -0.00056 0.00015 0.00172 0.00172 2.02035 A44 1.87782 -0.00190 -0.00046 -0.01466 -0.01510 1.86272 A45 1.90259 0.00136 0.00061 0.00226 0.00293 1.90551 A46 1.89727 0.00222 0.00028 0.01474 0.01512 1.91239 A47 1.90405 -0.00145 -0.00065 -0.01087 -0.01149 1.89256 A48 1.85673 0.00043 0.00006 0.00753 0.00761 1.86434 A49 1.66517 -0.00372 -0.00013 -0.01376 -0.01392 1.65125 D1 -1.12473 0.00118 -0.00260 0.04485 0.04228 -1.08245 D2 1.05882 -0.00011 -0.00135 0.02312 0.02173 1.08055 D3 3.03562 0.00028 -0.00086 0.02985 0.02898 3.06460 D4 1.05574 0.00185 -0.00255 0.04526 0.04285 1.09859 D5 -3.04390 0.00056 -0.00130 0.02353 0.02231 -3.02159 D6 -1.06709 0.00095 -0.00081 0.03027 0.02955 -1.03754 D7 3.02387 0.00149 -0.00210 0.04163 0.03961 3.06349 D8 -1.07576 0.00019 -0.00085 0.01990 0.01907 -1.05670 D9 0.90104 0.00058 -0.00036 0.02663 0.02631 0.92736 D10 1.12905 -0.00097 -0.00012 0.00153 0.00127 1.13032 D11 -3.02999 0.00008 -0.00001 0.01063 0.01049 -3.01949 D12 -1.02333 0.00028 0.00013 0.01289 0.01293 -1.01040 D13 -1.04478 -0.00076 -0.00065 0.01259 0.01196 -1.03281 D14 1.07938 0.00029 -0.00053 0.02169 0.02119 1.10056 D15 3.08603 0.00049 -0.00039 0.02395 0.02362 3.10965 D16 -3.03884 -0.00045 -0.00043 0.01209 0.01165 -3.02719 D17 -0.91469 0.00060 -0.00032 0.02119 0.02087 -0.89381 D18 1.09197 0.00080 -0.00018 0.02346 0.02331 1.11527 D19 -1.14039 0.00315 0.00100 0.00155 0.00274 -1.13765 D20 1.13923 -0.00153 0.00044 -0.01932 -0.01878 1.12045 D21 -3.11693 0.00012 0.00027 -0.01242 -0.01208 -3.12901 D22 -0.80708 -0.00035 0.00299 -0.03926 -0.03633 -0.84341 D23 -2.90965 -0.00077 0.00216 -0.05042 -0.04828 -2.95793 D24 1.38221 -0.00065 0.00252 -0.05629 -0.05362 1.32859 D25 -3.00102 0.00078 0.00176 -0.01637 -0.01465 -3.01567 D26 1.17960 0.00036 0.00092 -0.02753 -0.02660 1.15299 D27 -0.81173 0.00048 0.00128 -0.03340 -0.03194 -0.84367 D28 1.29403 -0.00006 0.00132 -0.02638 -0.02510 1.26893 D29 -0.80854 -0.00048 0.00049 -0.03754 -0.03706 -0.84560 D30 -2.79987 -0.00036 0.00085 -0.04341 -0.04240 -2.84226 D31 0.80027 -0.00167 -0.00127 0.00174 0.00038 0.80065 D32 -1.31344 -0.00050 -0.00099 0.00840 0.00732 -1.30612 D33 2.95188 -0.00144 -0.00087 -0.00272 -0.00367 2.94820 D34 2.88713 -0.00032 -0.00025 0.01848 0.01820 2.90532 D35 0.77342 0.00084 0.00003 0.02514 0.02514 0.79855 D36 -1.24445 -0.00009 0.00015 0.01402 0.01414 -1.23030 D37 -1.39422 0.00082 0.00006 0.03309 0.03321 -1.36101 D38 2.77525 0.00198 0.00034 0.03975 0.04015 2.81540 D39 0.75739 0.00105 0.00046 0.02863 0.02916 0.78655 D40 1.12905 -0.00097 -0.00012 0.00153 0.00127 1.13032 D41 -1.04478 -0.00076 -0.00065 0.01259 0.01196 -1.03281 D42 -3.03884 -0.00045 -0.00043 0.01209 0.01165 -3.02719 D43 -3.02999 0.00008 -0.00001 0.01063 0.01049 -3.01949 D44 1.07938 0.00029 -0.00053 0.02169 0.02119 1.10056 D45 -0.91469 0.00060 -0.00032 0.02119 0.02087 -0.89381 D46 -1.02333 0.00028 0.00013 0.01289 0.01293 -1.01040 D47 3.08603 0.00049 -0.00039 0.02395 0.02362 3.10965 D48 1.09197 0.00080 -0.00018 0.02346 0.02331 1.11527 D49 -1.12473 0.00118 -0.00260 0.04485 0.04228 -1.08245 D50 3.03562 0.00028 -0.00086 0.02985 0.02898 3.06460 D51 1.05882 -0.00011 -0.00135 0.02312 0.02173 1.08055 D52 1.05574 0.00185 -0.00255 0.04526 0.04285 1.09859 D53 -1.06709 0.00095 -0.00081 0.03027 0.02955 -1.03754 D54 -3.04390 0.00056 -0.00130 0.02353 0.02231 -3.02159 D55 3.02387 0.00149 -0.00210 0.04163 0.03961 3.06349 D56 0.90104 0.00058 -0.00036 0.02663 0.02631 0.92736 D57 -1.07576 0.00019 -0.00085 0.01990 0.01907 -1.05670 D58 1.13923 -0.00153 0.00044 -0.01932 -0.01878 1.12045 D59 -1.14039 0.00315 0.00100 0.00155 0.00274 -1.13765 D60 -3.11693 0.00012 0.00027 -0.01242 -0.01208 -3.12901 D61 -0.80708 -0.00035 0.00299 -0.03926 -0.03633 -0.84341 D62 -2.90965 -0.00077 0.00216 -0.05042 -0.04828 -2.95793 D63 1.38221 -0.00065 0.00252 -0.05629 -0.05362 1.32859 D64 1.29403 -0.00006 0.00132 -0.02638 -0.02510 1.26893 D65 -0.80854 -0.00048 0.00049 -0.03754 -0.03706 -0.84560 D66 -2.79987 -0.00036 0.00085 -0.04341 -0.04240 -2.84226 D67 -3.00102 0.00078 0.00176 -0.01637 -0.01465 -3.01567 D68 1.17960 0.00036 0.00092 -0.02753 -0.02660 1.15299 D69 -0.81173 0.00048 0.00128 -0.03340 -0.03194 -0.84367 D70 0.80027 -0.00167 -0.00127 0.00174 0.00038 0.80065 D71 -1.31344 -0.00050 -0.00099 0.00840 0.00732 -1.30612 D72 2.95188 -0.00144 -0.00087 -0.00272 -0.00367 2.94820 D73 2.88713 -0.00032 -0.00025 0.01848 0.01820 2.90532 D74 0.77342 0.00084 0.00003 0.02514 0.02514 0.79855 D75 -1.24445 -0.00009 0.00015 0.01402 0.01414 -1.23030 D76 -1.39422 0.00082 0.00006 0.03309 0.03321 -1.36101 D77 2.77525 0.00198 0.00034 0.03975 0.04015 2.81540 D78 0.75739 0.00105 0.00046 0.02863 0.02916 0.78655 Item Value Threshold Converged? Maximum Force 0.019311 0.000450 NO RMS Force 0.003100 0.000300 NO Maximum Displacement 0.145870 0.001800 NO RMS Displacement 0.037053 0.001200 NO Predicted change in Energy=-2.533875D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015971 -0.016943 -0.028826 2 6 0 -0.008075 -0.127029 1.512726 3 6 0 1.378934 -0.037297 2.180710 4 6 0 2.462760 -0.938007 1.550942 5 6 0 2.540970 -0.915374 0.015987 6 6 0 2.946378 0.414166 -0.659685 7 6 0 1.992329 1.601887 -0.420606 8 6 0 0.497977 1.291338 -0.650900 9 1 0 0.297472 1.229243 -1.726334 10 1 0 -0.093971 2.130324 -0.265678 11 1 0 2.291266 2.409596 -1.099136 12 1 0 2.147460 1.988760 0.589581 13 1 0 3.025065 0.216958 -1.734843 14 17 0 4.601247 0.882905 -0.147673 15 16 0 0.929438 -1.448858 -0.704191 16 1 0 3.260098 -1.675498 -0.306733 17 1 0 2.289112 -1.979856 1.842515 18 1 0 3.436491 -0.650542 1.965563 19 1 0 1.258868 -0.317249 3.233976 20 1 0 1.708098 1.004742 2.185130 21 17 0 -1.079663 1.125208 2.222703 22 1 0 -0.477785 -1.083536 1.768682 23 1 0 -1.047236 -0.177782 -0.360042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545498 0.000000 3 C 2.613087 1.542092 0.000000 4 C 3.080282 2.600803 1.543556 0.000000 5 C 2.710559 3.059305 2.609093 1.537113 0.000000 6 C 3.059305 3.706893 3.275445 2.636120 1.545498 7 C 2.609093 3.275445 3.135287 3.249518 2.613087 8 C 1.537113 2.636120 3.249518 3.698440 3.080282 9 H 2.129028 3.524818 4.247196 4.486200 3.559263 10 H 2.161698 2.875020 3.585086 4.387669 4.037143 11 H 3.515251 4.306188 4.192496 4.273028 3.515861 12 H 3.014250 3.158337 2.688351 3.096708 2.986278 13 H 3.494724 4.457014 4.255108 3.527962 2.140544 14 Cl 4.705587 5.002274 4.080618 3.282399 2.739587 15 S 1.843990 2.746067 3.243024 2.774468 1.843990 16 H 3.682481 4.048351 3.522761 2.151882 1.095026 17 H 3.559263 2.969646 2.171712 1.095727 2.129028 18 H 4.037143 3.513426 2.157753 1.096676 2.161698 19 H 3.515861 2.145701 1.096430 2.160394 3.515251 20 H 2.986278 2.162934 1.092801 2.178528 3.014250 21 Cl 2.739587 1.794565 2.719904 4.154140 4.705587 22 H 2.140544 1.095923 2.170665 2.952185 3.494724 23 H 1.095026 2.142356 3.515886 4.068154 3.682481 6 7 8 9 10 6 C 0.000000 7 C 1.542092 0.000000 8 C 2.600803 1.543556 0.000000 9 H 2.969646 2.171712 1.095727 0.000000 10 H 3.513426 2.157753 1.096676 1.760311 0.000000 11 H 2.145701 1.096430 2.160394 2.400380 2.542046 12 H 2.162934 1.092801 2.178528 3.059867 2.403231 13 H 1.095923 2.170665 2.952185 2.909391 3.943070 14 Cl 1.794565 2.719904 4.154140 4.597239 4.859532 15 S 2.746067 3.243024 2.774468 2.935368 3.748361 16 H 2.142356 3.515886 4.068154 4.385196 5.073041 17 H 3.524818 4.247196 4.486200 5.196309 5.197801 18 H 2.875020 3.585086 4.387669 5.197801 5.017551 19 H 4.306188 4.192496 4.273028 5.283995 4.479773 20 H 3.158337 2.688351 3.096708 4.164111 3.243586 21 Cl 5.002274 4.080618 3.282399 4.183566 2.859001 22 H 4.457014 4.255108 3.527962 4.262055 3.822935 23 H 4.048351 3.522761 2.151882 2.377964 2.498995 11 12 13 14 15 11 H 0.000000 12 H 1.746295 0.000000 13 H 2.397967 3.051626 0.000000 14 Cl 2.927811 2.790615 2.333869 0.000000 15 S 4.110745 3.869709 2.868595 4.385090 0.000000 16 H 4.272532 3.932955 2.382463 2.892993 2.375145 17 H 5.283995 4.164111 4.262055 4.183566 2.935368 18 H 4.479773 3.243586 3.822935 2.859001 3.748361 19 H 5.222776 3.619406 5.300377 4.903817 4.110745 20 H 3.619406 1.925385 4.209655 3.718485 3.869709 21 Cl 4.903817 3.718485 5.773723 6.160368 4.385090 22 H 5.300377 4.209655 5.122102 5.773723 2.868595 23 H 4.287934 3.975144 4.316195 5.751132 2.375145 16 17 18 19 20 16 H 0.000000 17 H 2.377964 0.000000 18 H 2.498995 1.760311 0.000000 19 H 4.287934 2.400380 2.542046 0.000000 20 H 3.975144 3.059867 2.403231 1.746295 0.000000 21 Cl 5.751132 4.597239 4.859532 2.927811 2.790615 22 H 4.316195 2.909391 3.943070 2.397967 3.051626 23 H 4.560606 4.385196 5.073041 4.272532 3.932955 21 22 23 21 Cl 0.000000 22 H 2.333869 0.000000 23 H 2.892993 2.382463 0.000000 Stoichiometry C8H12Cl2S Framework group C2[C2(S),X(C8H12Cl2)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976074 -0.940246 0.844021 2 6 0 -0.000000 -1.853447 0.068193 3 6 0 -1.090344 -1.126347 -0.744534 4 6 0 -1.849052 -0.024948 0.026080 5 6 0 -0.976074 0.940246 0.844021 6 6 0 0.000000 1.853447 0.068193 7 6 0 1.090344 1.126347 -0.744534 8 6 0 1.849052 0.024948 0.026080 9 1 0 2.552232 0.486330 0.728419 10 1 0 2.447719 -0.550113 -0.690579 11 1 0 1.812259 1.880176 -1.080298 12 1 0 0.645239 0.714454 -1.653622 13 1 0 0.470498 2.517462 0.802197 14 17 0 -0.916172 2.940776 -1.026708 15 16 0 0.000000 0.000000 2.094427 16 1 0 -1.633013 1.591556 1.429947 17 1 0 -2.552232 -0.486330 0.728419 18 1 0 -2.447719 0.550113 -0.690579 19 1 0 -1.812259 -1.880176 -1.080298 20 1 0 -0.645239 -0.714454 -1.653622 21 17 0 0.916172 -2.940776 -1.026708 22 1 0 -0.470498 -2.517462 0.802197 23 1 0 1.633013 -1.591556 1.429947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1531661 0.5070400 0.4687731 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 102 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 201 basis functions, 428 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 973.6726661185 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 201 RedAO= T EigKep= 3.59D-03 NBF= 102 99 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 102 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/534375/Gau-8608.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000000 0.000000 -0.002286 Ang= -0.26 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 symmetry-blocked form, NReq=309165774. 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) = -1630.67704249 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001874270 0.000518164 0.002353244 2 6 0.011055802 -0.012257032 -0.007141945 3 6 -0.001995694 -0.000703500 0.001630685 4 6 -0.000758659 0.000217638 -0.000210437 5 6 0.002524828 0.001401310 -0.000990311 6 6 -0.016741832 -0.004519634 -0.004770422 7 6 0.001902743 0.000429248 -0.001825419 8 6 0.000679567 -0.000451000 0.000044737 9 1 0.000311291 0.000251841 -0.000176769 10 1 0.000082797 -0.000018068 -0.000020819 11 1 -0.000222342 0.000030252 0.000516860 12 1 0.000201436 -0.000085553 -0.001087428 13 1 -0.000402434 0.000588660 0.002162248 14 17 0.014354662 0.003896499 0.003732045 15 16 -0.000301978 -0.000890989 -0.000632652 16 1 -0.000318304 -0.000191057 0.000422068 17 1 -0.000214230 0.000034536 0.000380112 18 1 -0.000084802 0.000012152 0.000016619 19 1 0.000357110 0.000367382 -0.000234518 20 1 -0.000531942 -0.000889607 0.000395010 21 17 -0.009576945 0.010200184 0.006277384 22 1 0.001234578 0.001866586 -0.000418887 23 1 0.000318620 0.000191988 -0.000421407 ------------------------------------------------------------------- Cartesian Forces: Max 0.016741832 RMS 0.004113086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015319384 RMS 0.001861169 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.83D-03 DEPred=-2.53D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 1.2000D+00 8.0158D-01 Trust test= 1.12D+00 RLast= 2.67D-01 DXMaxT set to 8.02D-01 ITU= 1 1 -1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00404 0.00421 0.00554 0.00902 0.01950 Eigenvalues --- 0.02203 0.02899 0.03598 0.03634 0.03724 Eigenvalues --- 0.04081 0.04202 0.04587 0.04601 0.04732 Eigenvalues --- 0.04952 0.05074 0.05272 0.05714 0.05718 Eigenvalues --- 0.05919 0.06813 0.07439 0.07799 0.08274 Eigenvalues --- 0.08286 0.08667 0.08694 0.08766 0.08767 Eigenvalues --- 0.08866 0.09598 0.10537 0.11652 0.13326 Eigenvalues --- 0.14457 0.15193 0.17717 0.20091 0.21530 Eigenvalues --- 0.22249 0.22685 0.25252 0.25938 0.26332 Eigenvalues --- 0.27654 0.27935 0.28210 0.28278 0.29278 Eigenvalues --- 0.33688 0.33753 0.34173 0.34223 0.34270 Eigenvalues --- 0.34283 0.34309 0.34395 0.34406 0.34591 Eigenvalues --- 0.42544 0.47908 10.65036 RFO step: Lambda=-1.89215570D-03 EMin= 4.04388354D-03 Quartic linear search produced a step of 0.25301. Iteration 1 RMS(Cart)= 0.03247707 RMS(Int)= 0.00046925 Iteration 2 RMS(Cart)= 0.00052091 RMS(Int)= 0.00011926 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00011926 ClnCor: largest displacement from symmetrization is 6.47D-10 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92057 -0.00036 -0.00786 -0.00660 -0.01442 2.90615 R2 2.90472 0.00117 -0.00334 0.00562 0.00225 2.90697 R3 3.48464 0.00023 0.00110 0.00660 0.00766 3.49230 R4 2.06930 -0.00020 0.00011 -0.00057 -0.00046 2.06884 R5 2.91413 -0.00146 -0.00719 -0.00988 -0.01698 2.89715 R6 3.39124 0.01532 0.00709 0.04047 0.04756 3.43880 R7 2.07099 -0.00226 -0.00071 -0.00338 -0.00409 2.06691 R8 2.91690 0.00008 -0.00058 0.00232 0.00171 2.91861 R9 2.07195 -0.00036 0.00036 -0.00086 -0.00050 2.07145 R10 2.06510 -0.00101 -0.00010 -0.00457 -0.00467 2.06043 R11 2.90472 0.00117 -0.00334 0.00562 0.00225 2.90697 R12 2.07062 0.00010 -0.00017 -0.00001 -0.00018 2.07044 R13 2.07242 -0.00007 0.00070 0.00006 0.00076 2.07318 R14 2.92057 -0.00036 -0.00786 -0.00660 -0.01442 2.90615 R15 3.48464 0.00023 0.00110 0.00660 0.00766 3.49230 R16 2.06930 -0.00020 0.00011 -0.00057 -0.00046 2.06884 R17 2.91413 -0.00146 -0.00719 -0.00988 -0.01698 2.89715 R18 2.07099 -0.00226 -0.00071 -0.00338 -0.00409 2.06691 R19 3.39124 0.01532 0.00709 0.04047 0.04756 3.43880 R20 2.91690 0.00008 -0.00058 0.00232 0.00171 2.91861 R21 2.07195 -0.00036 0.00036 -0.00086 -0.00050 2.07145 R22 2.06510 -0.00101 -0.00010 -0.00457 -0.00467 2.06043 R23 2.07062 0.00010 -0.00017 -0.00001 -0.00018 2.07044 R24 2.07242 -0.00007 0.00070 0.00006 0.00076 2.07318 A1 2.05171 0.00207 -0.00589 0.01669 0.01080 2.06251 A2 1.88324 -0.00071 -0.00133 -0.01449 -0.01574 1.86750 A3 1.87135 -0.00028 0.00469 0.00169 0.00639 1.87774 A4 1.91907 -0.00093 0.00427 0.00302 0.00713 1.92620 A5 1.89388 -0.00043 0.00067 -0.00487 -0.00417 1.88971 A6 1.83175 0.00010 -0.00213 -0.00422 -0.00632 1.82543 A7 2.01807 0.00109 0.00237 0.01028 0.01228 2.03035 A8 1.91969 0.00011 -0.00358 -0.00203 -0.00542 1.91428 A9 1.86809 -0.00056 0.00015 0.00110 0.00121 1.86930 A10 1.90192 -0.00050 -0.00301 -0.00187 -0.00483 1.89708 A11 1.91252 -0.00016 0.00132 -0.00007 0.00135 1.91388 A12 1.83454 -0.00008 0.00299 -0.00922 -0.00627 1.82827 A13 2.00519 -0.00049 -0.00456 -0.00737 -0.01210 1.99309 A14 1.87839 0.00070 0.00472 0.00698 0.01183 1.89021 A15 1.90515 -0.00031 -0.00506 -0.00102 -0.00608 1.89907 A16 1.89635 0.00016 0.00193 0.00112 0.00320 1.89955 A17 1.92471 0.00024 0.00247 0.00350 0.00577 1.93048 A18 1.84686 -0.00028 0.00116 -0.00279 -0.00163 1.84522 A19 2.02035 0.00049 0.00043 0.01545 0.01541 2.03576 A20 1.91239 -0.00035 0.00383 -0.00955 -0.00555 1.90684 A21 1.89256 -0.00024 -0.00291 -0.00070 -0.00352 1.88904 A22 1.86272 -0.00015 -0.00382 -0.00413 -0.00781 1.85490 A23 1.90551 0.00015 0.00074 -0.00106 -0.00018 1.90533 A24 1.86434 0.00008 0.00192 -0.00120 0.00064 1.86498 A25 2.05171 0.00207 -0.00589 0.01669 0.01080 2.06251 A26 1.91907 -0.00093 0.00427 0.00302 0.00713 1.92620 A27 1.89388 -0.00043 0.00067 -0.00487 -0.00417 1.88971 A28 1.88324 -0.00071 -0.00133 -0.01449 -0.01574 1.86750 A29 1.87135 -0.00028 0.00469 0.00169 0.00639 1.87774 A30 1.83175 0.00010 -0.00213 -0.00422 -0.00632 1.82543 A31 2.01807 0.00109 0.00237 0.01028 0.01228 2.03035 A32 1.86809 -0.00056 0.00015 0.00110 0.00121 1.86930 A33 1.91969 0.00011 -0.00358 -0.00203 -0.00542 1.91428 A34 1.91252 -0.00016 0.00132 -0.00007 0.00135 1.91388 A35 1.90192 -0.00050 -0.00301 -0.00187 -0.00483 1.89708 A36 1.83454 -0.00008 0.00299 -0.00922 -0.00627 1.82827 A37 2.00519 -0.00049 -0.00456 -0.00737 -0.01210 1.99309 A38 1.87839 0.00070 0.00472 0.00698 0.01183 1.89021 A39 1.90515 -0.00031 -0.00506 -0.00102 -0.00608 1.89907 A40 1.89635 0.00016 0.00193 0.00112 0.00320 1.89955 A41 1.92471 0.00024 0.00247 0.00350 0.00577 1.93048 A42 1.84686 -0.00028 0.00116 -0.00279 -0.00163 1.84522 A43 2.02035 0.00049 0.00043 0.01545 0.01541 2.03576 A44 1.86272 -0.00015 -0.00382 -0.00413 -0.00781 1.85490 A45 1.90551 0.00015 0.00074 -0.00106 -0.00018 1.90533 A46 1.91239 -0.00035 0.00383 -0.00955 -0.00555 1.90684 A47 1.89256 -0.00024 -0.00291 -0.00070 -0.00352 1.88904 A48 1.86434 0.00008 0.00192 -0.00120 0.00064 1.86498 A49 1.65125 -0.00025 -0.00352 -0.00657 -0.01045 1.64080 D1 -1.08245 0.00074 0.01070 0.02414 0.03508 -1.04738 D2 1.08055 0.00098 0.00550 0.02777 0.03342 1.11397 D3 3.06460 0.00065 0.00733 0.01654 0.02405 3.08865 D4 1.09859 0.00044 0.01084 0.02842 0.03928 1.13787 D5 -3.02159 0.00068 0.00564 0.03205 0.03762 -2.98397 D6 -1.03754 0.00034 0.00748 0.02081 0.02826 -1.00928 D7 3.06349 0.00009 0.01002 0.01756 0.02766 3.09115 D8 -1.05670 0.00033 0.00482 0.02119 0.02601 -1.03069 D9 0.92736 -0.00001 0.00666 0.00995 0.01664 0.94400 D10 1.13032 -0.00025 0.00032 0.02581 0.02610 1.15642 D11 -3.01949 -0.00050 0.00265 0.02052 0.02308 -2.99641 D12 -1.01040 -0.00041 0.00327 0.01643 0.01967 -0.99074 D13 -1.03281 -0.00010 0.00303 0.02995 0.03300 -0.99981 D14 1.10056 -0.00034 0.00536 0.02466 0.02998 1.13054 D15 3.10965 -0.00025 0.00598 0.02057 0.02657 3.13622 D16 -3.02719 0.00051 0.00295 0.03604 0.03905 -2.98814 D17 -0.89381 0.00026 0.00528 0.03075 0.03603 -0.85779 D18 1.11527 0.00035 0.00590 0.02666 0.03261 1.14789 D19 -1.13765 -0.00078 0.00069 -0.01826 -0.01725 -1.15490 D20 1.12045 0.00069 -0.00475 -0.00534 -0.00994 1.11052 D21 -3.12901 -0.00020 -0.00306 -0.01186 -0.01482 3.13935 D22 -0.84341 0.00059 -0.00919 0.00399 -0.00514 -0.84855 D23 -2.95793 0.00019 -0.01221 0.00224 -0.00994 -2.96787 D24 1.32859 0.00031 -0.01357 0.00237 -0.01112 1.31747 D25 -3.01567 0.00005 -0.00371 0.00057 -0.00306 -3.01873 D26 1.15299 -0.00036 -0.00673 -0.00118 -0.00786 1.14513 D27 -0.84367 -0.00024 -0.00808 -0.00106 -0.00904 -0.85272 D28 1.26893 0.00050 -0.00635 0.01261 0.00630 1.27522 D29 -0.84560 0.00009 -0.00938 0.01086 0.00149 -0.84410 D30 -2.84226 0.00021 -0.01073 0.01099 0.00032 -2.84195 D31 0.80065 -0.00085 0.00010 -0.03775 -0.03777 0.76288 D32 -1.30612 -0.00072 0.00185 -0.03576 -0.03395 -1.34007 D33 2.94820 -0.00050 -0.00093 -0.02871 -0.02975 2.91845 D34 2.90532 -0.00015 0.00460 -0.03285 -0.02828 2.87704 D35 0.79855 -0.00002 0.00636 -0.03086 -0.02447 0.77409 D36 -1.23030 0.00020 0.00358 -0.02381 -0.02027 -1.25058 D37 -1.36101 -0.00027 0.00840 -0.03363 -0.02520 -1.38621 D38 2.81540 -0.00014 0.01016 -0.03164 -0.02138 2.79402 D39 0.78655 0.00009 0.00738 -0.02459 -0.01719 0.76936 D40 1.13032 -0.00025 0.00032 0.02581 0.02610 1.15642 D41 -1.03281 -0.00010 0.00303 0.02995 0.03300 -0.99981 D42 -3.02719 0.00051 0.00295 0.03604 0.03905 -2.98814 D43 -3.01949 -0.00050 0.00265 0.02052 0.02308 -2.99641 D44 1.10056 -0.00034 0.00536 0.02466 0.02998 1.13054 D45 -0.89381 0.00026 0.00528 0.03075 0.03603 -0.85779 D46 -1.01040 -0.00041 0.00327 0.01643 0.01967 -0.99074 D47 3.10965 -0.00025 0.00598 0.02057 0.02657 3.13622 D48 1.11527 0.00035 0.00590 0.02666 0.03261 1.14789 D49 -1.08245 0.00074 0.01070 0.02414 0.03508 -1.04738 D50 3.06460 0.00065 0.00733 0.01654 0.02405 3.08865 D51 1.08055 0.00098 0.00550 0.02777 0.03342 1.11397 D52 1.09859 0.00044 0.01084 0.02842 0.03928 1.13787 D53 -1.03754 0.00034 0.00748 0.02081 0.02826 -1.00928 D54 -3.02159 0.00068 0.00564 0.03205 0.03762 -2.98397 D55 3.06349 0.00009 0.01002 0.01756 0.02766 3.09115 D56 0.92736 -0.00001 0.00666 0.00995 0.01664 0.94400 D57 -1.05670 0.00033 0.00482 0.02119 0.02601 -1.03069 D58 1.12045 0.00069 -0.00475 -0.00534 -0.00994 1.11052 D59 -1.13765 -0.00078 0.00069 -0.01826 -0.01725 -1.15490 D60 -3.12901 -0.00020 -0.00306 -0.01186 -0.01482 3.13935 D61 -0.84341 0.00059 -0.00919 0.00399 -0.00514 -0.84855 D62 -2.95793 0.00019 -0.01221 0.00224 -0.00994 -2.96787 D63 1.32859 0.00031 -0.01357 0.00237 -0.01112 1.31747 D64 1.26893 0.00050 -0.00635 0.01261 0.00630 1.27522 D65 -0.84560 0.00009 -0.00938 0.01086 0.00149 -0.84410 D66 -2.84226 0.00021 -0.01073 0.01099 0.00032 -2.84195 D67 -3.01567 0.00005 -0.00371 0.00057 -0.00306 -3.01873 D68 1.15299 -0.00036 -0.00673 -0.00118 -0.00786 1.14513 D69 -0.84367 -0.00024 -0.00808 -0.00106 -0.00904 -0.85272 D70 0.80065 -0.00085 0.00010 -0.03775 -0.03777 0.76288 D71 -1.30612 -0.00072 0.00185 -0.03576 -0.03395 -1.34007 D72 2.94820 -0.00050 -0.00093 -0.02871 -0.02975 2.91845 D73 2.90532 -0.00015 0.00460 -0.03285 -0.02828 2.87704 D74 0.79855 -0.00002 0.00636 -0.03086 -0.02447 0.77409 D75 -1.23030 0.00020 0.00358 -0.02381 -0.02027 -1.25058 D76 -1.36101 -0.00027 0.00840 -0.03363 -0.02520 -1.38621 D77 2.81540 -0.00014 0.01016 -0.03164 -0.02138 2.79402 D78 0.78655 0.00009 0.00738 -0.02459 -0.01719 0.76936 Item Value Threshold Converged? Maximum Force 0.015319 0.000450 NO RMS Force 0.001861 0.000300 NO Maximum Displacement 0.123804 0.001800 NO RMS Displacement 0.032476 0.001200 NO Predicted change in Energy=-1.134854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009216 -0.008411 -0.025926 2 6 0 -0.009325 -0.152439 1.505181 3 6 0 1.353603 -0.042819 2.198597 4 6 0 2.460072 -0.911196 1.560627 5 6 0 2.539608 -0.907994 0.024385 6 6 0 2.934569 0.401046 -0.679498 7 6 0 2.017072 1.605672 -0.439727 8 6 0 0.514389 1.305015 -0.631835 9 1 0 0.288938 1.260389 -1.703092 10 1 0 -0.059065 2.145122 -0.220800 11 1 0 2.309499 2.404151 -1.131458 12 1 0 2.205302 1.997392 0.560246 13 1 0 2.988096 0.186779 -1.750729 14 17 0 4.632788 0.859349 -0.213188 15 16 0 0.929517 -1.448627 -0.704027 16 1 0 3.254166 -1.677989 -0.283939 17 1 0 2.316385 -1.955713 1.858531 18 1 0 3.426075 -0.593083 1.971992 19 1 0 1.231333 -0.339247 3.246813 20 1 0 1.653356 1.005259 2.220961 21 17 0 -1.136066 1.075406 2.236129 22 1 0 -0.463420 -1.120049 1.737213 23 1 0 -1.036413 -0.160859 -0.372588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537867 0.000000 3 C 2.609016 1.533106 0.000000 4 C 3.070757 2.583932 1.544461 0.000000 5 C 2.703384 3.043137 2.623421 1.538302 0.000000 6 C 3.043137 3.707518 3.313594 2.639183 1.537867 7 C 2.623421 3.313594 3.180954 3.245348 2.609016 8 C 1.538302 2.639183 3.245348 3.674801 3.070757 9 H 2.124061 3.518247 4.249122 4.481234 3.570936 10 H 2.162907 2.874069 3.554743 4.342880 4.016807 11 H 3.524074 4.343382 4.241541 4.273350 3.515570 12 H 3.044820 3.227886 2.751735 3.086349 2.973243 13 H 3.463658 4.438531 4.280358 3.528376 2.133237 14 Cl 4.726126 5.052298 4.169373 3.316917 2.749790 15 S 1.848043 2.728027 3.252902 2.785693 1.848043 16 H 3.674742 4.022267 3.528301 2.149647 1.094783 17 H 3.570936 2.964048 2.168354 1.095632 2.124061 18 H 4.016807 3.494861 2.156219 1.097078 2.162907 19 H 3.515570 2.146488 1.096164 2.163364 3.524074 20 H 2.973243 2.148747 1.090330 2.181658 3.044820 21 Cl 2.749790 1.819734 2.729521 4.163544 4.726126 22 H 2.133237 1.093760 2.162146 2.936257 3.463658 23 H 1.094783 2.140327 3.512421 4.065185 3.674742 6 7 8 9 10 6 C 0.000000 7 C 1.533106 0.000000 8 C 2.583932 1.544461 0.000000 9 H 2.964048 2.168354 1.095632 0.000000 10 H 3.494861 2.156219 1.097078 1.760979 0.000000 11 H 2.146488 1.096164 2.163364 2.391155 2.550782 12 H 2.148747 1.090330 2.181658 3.055867 2.399836 13 H 1.093760 2.162146 2.936257 2.905231 3.932046 14 Cl 1.819734 2.729521 4.163544 4.609738 4.864849 15 S 2.728027 3.252902 2.785693 2.957574 3.758435 16 H 2.140327 3.512421 4.065185 4.409155 5.059414 17 H 3.518247 4.249122 4.481234 5.209512 5.175252 18 H 2.874069 3.554743 4.342880 5.175252 4.944927 19 H 4.343382 4.241541 4.273350 5.286634 4.456631 20 H 3.227886 2.751735 3.086349 4.162322 3.192785 21 Cl 5.052298 4.169373 3.316917 4.193127 2.888031 22 H 4.438531 4.280358 3.528376 4.250674 3.828664 23 H 4.022267 3.528301 2.149647 2.355152 2.509143 11 12 13 14 15 11 H 0.000000 12 H 1.743035 0.000000 13 H 2.400153 3.038370 0.000000 14 Cl 2.937227 2.790346 2.349765 0.000000 15 S 4.114724 3.886008 2.829821 4.391115 0.000000 16 H 4.274875 3.914229 2.387389 2.888544 2.373411 17 H 5.286634 4.162322 4.250674 4.193127 2.957574 18 H 4.456631 3.192785 3.828664 2.888031 3.758435 19 H 5.278061 3.691360 5.323377 4.997812 4.114724 20 H 3.691360 2.011702 4.269165 3.850115 3.886008 21 Cl 4.997812 3.850115 5.804603 6.271005 4.391115 22 H 5.323377 4.269165 5.078042 5.804603 2.829821 23 H 4.283724 4.004615 4.268114 5.762471 2.373411 16 17 18 19 20 16 H 0.000000 17 H 2.355152 0.000000 18 H 2.509143 1.760979 0.000000 19 H 4.283724 2.391155 2.550782 0.000000 20 H 4.004615 3.055867 2.399836 1.743035 0.000000 21 Cl 5.762471 4.609738 4.864849 2.937227 2.790346 22 H 4.268114 2.905231 3.932046 2.400153 3.038370 23 H 4.551771 4.409155 5.059414 4.274875 3.914229 21 22 23 21 Cl 0.000000 22 H 2.349765 0.000000 23 H 2.888544 2.387389 0.000000 Stoichiometry C8H12Cl2S Framework group C2[C2(S),X(C8H12Cl2)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980946 -0.929955 0.821294 2 6 0 -0.000000 -1.853759 0.080102 3 6 0 -1.084078 -1.163783 -0.756033 4 6 0 -1.836988 -0.038918 -0.012283 5 6 0 -0.980946 0.929955 0.821294 6 6 0 0.000000 1.853759 0.080102 7 6 0 1.084078 1.163783 -0.756033 8 6 0 1.836988 0.038918 -0.012283 9 1 0 2.559302 0.484486 0.680640 10 1 0 2.414283 -0.533211 -0.749153 11 1 0 1.807584 1.922790 -1.075443 12 1 0 0.632027 0.782482 -1.672046 13 1 0 0.468069 2.495504 0.832024 14 17 0 -0.925364 2.995844 -0.992641 15 16 0 0.000000 0.000000 2.081529 16 1 0 -1.653281 1.564070 1.408161 17 1 0 -2.559302 -0.484486 0.680640 18 1 0 -2.414283 0.533211 -0.749153 19 1 0 -1.807584 -1.922790 -1.075443 20 1 0 -0.632027 -0.782482 -1.672046 21 17 0 0.925364 -2.995844 -0.992641 22 1 0 -0.468069 -2.495504 0.832024 23 1 0 1.653281 -1.564070 1.408161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1719569 0.4949102 0.4612072 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 102 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 201 basis functions, 428 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 970.4591532957 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 201 RedAO= T EigKep= 3.61D-03 NBF= 102 99 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 102 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/534375/Gau-8608.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000684 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 symmetry-blocked form, NReq=309165774. 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) = -1630.67827062 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000798734 -0.000534027 0.000065842 2 6 0.002834326 -0.006661025 -0.002031899 3 6 -0.000033799 -0.000255733 -0.001035982 4 6 0.000277026 -0.000441369 0.000591738 5 6 0.000481387 -0.000402308 -0.000730692 6 6 -0.005824965 -0.002162873 -0.004233560 7 6 -0.000386042 -0.000983011 0.000156405 8 6 -0.000246594 0.000531161 -0.000527981 9 1 0.000250965 0.000603739 -0.000293336 10 1 -0.000433453 -0.000522086 -0.000205796 11 1 -0.000173172 -0.000499836 0.000165792 12 1 -0.000440851 0.000558972 0.001612391 13 1 0.000777779 0.000326235 0.001052887 14 17 0.007416113 0.001809145 0.001474204 15 16 0.000214920 0.000634123 0.000450263 16 1 0.000271089 0.000489976 0.000352312 17 1 -0.000049788 -0.000010165 0.000714806 18 1 0.000092185 -0.000484826 -0.000509168 19 1 -0.000011381 -0.000044689 -0.000552435 20 1 0.001091653 0.001361221 -0.000248947 21 17 -0.005168091 0.004823658 0.003235456 22 1 -0.000217826 0.001325910 0.000120228 23 1 0.000077252 0.000537808 0.000377472 ------------------------------------------------------------------- Cartesian Forces: Max 0.007416113 RMS 0.001916206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007753840 RMS 0.001037533 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -1.23D-03 DEPred=-1.13D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 1.3481D+00 7.1868D-01 Trust test= 1.08D+00 RLast= 2.40D-01 DXMaxT set to 8.02D-01 ITU= 1 1 1 -1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00399 0.00442 0.00574 0.00881 0.01942 Eigenvalues --- 0.02205 0.02863 0.03538 0.03568 0.03680 Eigenvalues --- 0.03899 0.04116 0.04585 0.04596 0.04701 Eigenvalues --- 0.04977 0.05034 0.05267 0.05718 0.05780 Eigenvalues --- 0.05984 0.06840 0.07393 0.07944 0.08309 Eigenvalues --- 0.08336 0.08563 0.08582 0.08909 0.08932 Eigenvalues --- 0.09260 0.09728 0.10764 0.11692 0.13719 Eigenvalues --- 0.15323 0.16118 0.18135 0.20187 0.21207 Eigenvalues --- 0.22070 0.22226 0.23609 0.25962 0.26329 Eigenvalues --- 0.26484 0.28084 0.28210 0.28281 0.28316 Eigenvalues --- 0.33394 0.33753 0.34112 0.34223 0.34270 Eigenvalues --- 0.34299 0.34309 0.34406 0.34407 0.34953 Eigenvalues --- 0.36094 0.47950 10.65036 RFO step: Lambda=-1.00361894D-03 EMin= 3.98658288D-03 Quartic linear search produced a step of 0.19237. Iteration 1 RMS(Cart)= 0.02280090 RMS(Int)= 0.00026788 Iteration 2 RMS(Cart)= 0.00033703 RMS(Int)= 0.00006768 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006768 ClnCor: largest displacement from symmetrization is 8.72D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90615 0.00028 -0.00277 -0.00301 -0.00581 2.90034 R2 2.90697 0.00003 0.00043 -0.00180 -0.00134 2.90563 R3 3.49230 0.00046 0.00147 0.00863 0.01015 3.50244 R4 2.06884 -0.00027 -0.00009 -0.00096 -0.00105 2.06779 R5 2.89715 0.00123 -0.00327 0.00027 -0.00304 2.89411 R6 3.43880 0.00775 0.00915 0.03846 0.04761 3.48641 R7 2.06691 -0.00106 -0.00079 -0.00605 -0.00683 2.06008 R8 2.91861 0.00054 0.00033 0.00228 0.00260 2.92121 R9 2.07145 -0.00051 -0.00010 -0.00157 -0.00167 2.06978 R10 2.06043 0.00160 -0.00090 0.00363 0.00273 2.06315 R11 2.90697 0.00003 0.00043 -0.00180 -0.00134 2.90563 R12 2.07044 0.00021 -0.00003 0.00026 0.00022 2.07067 R13 2.07318 -0.00025 0.00015 -0.00023 -0.00008 2.07310 R14 2.90615 0.00028 -0.00277 -0.00301 -0.00581 2.90034 R15 3.49230 0.00046 0.00147 0.00863 0.01015 3.50244 R16 2.06884 -0.00027 -0.00009 -0.00096 -0.00105 2.06779 R17 2.89715 0.00123 -0.00327 0.00027 -0.00304 2.89411 R18 2.06691 -0.00106 -0.00079 -0.00605 -0.00683 2.06008 R19 3.43880 0.00775 0.00915 0.03846 0.04761 3.48641 R20 2.91861 0.00054 0.00033 0.00228 0.00260 2.92121 R21 2.07145 -0.00051 -0.00010 -0.00157 -0.00167 2.06978 R22 2.06043 0.00160 -0.00090 0.00363 0.00273 2.06315 R23 2.07044 0.00021 -0.00003 0.00026 0.00022 2.07067 R24 2.07318 -0.00025 0.00015 -0.00023 -0.00008 2.07310 A1 2.06251 -0.00064 0.00208 -0.00684 -0.00479 2.05772 A2 1.86750 0.00049 -0.00303 -0.00456 -0.00767 1.85982 A3 1.87774 -0.00006 0.00123 0.00634 0.00762 1.88536 A4 1.92620 -0.00024 0.00137 -0.00369 -0.00241 1.92379 A5 1.88971 0.00019 -0.00080 0.00287 0.00206 1.89178 A6 1.82543 0.00038 -0.00122 0.00795 0.00680 1.83223 A7 2.03035 -0.00140 0.00236 -0.01024 -0.00822 2.02212 A8 1.91428 0.00020 -0.00104 -0.00337 -0.00435 1.90993 A9 1.86930 0.00075 0.00023 0.01139 0.01169 1.88099 A10 1.89708 0.00086 -0.00093 -0.00097 -0.00185 1.89523 A11 1.91388 0.00031 0.00026 0.01287 0.01319 1.92707 A12 1.82827 -0.00068 -0.00121 -0.00957 -0.01078 1.81750 A13 1.99309 0.00103 -0.00233 -0.00317 -0.00575 1.98735 A14 1.89021 -0.00070 0.00227 0.00067 0.00304 1.89325 A15 1.89907 0.00040 -0.00117 0.00334 0.00221 1.90128 A16 1.89955 -0.00046 0.00062 -0.00184 -0.00114 1.89841 A17 1.93048 -0.00062 0.00111 -0.00221 -0.00105 1.92943 A18 1.84522 0.00030 -0.00031 0.00380 0.00344 1.84866 A19 2.03576 -0.00030 0.00296 -0.00475 -0.00198 2.03378 A20 1.90684 -0.00052 -0.00107 0.00135 0.00034 1.90718 A21 1.88904 0.00077 -0.00068 0.00246 0.00180 1.89084 A22 1.85490 0.00097 -0.00150 0.00840 0.00694 1.86185 A23 1.90533 -0.00073 -0.00003 -0.00738 -0.00734 1.89799 A24 1.86498 -0.00020 0.00012 0.00033 0.00044 1.86542 A25 2.06251 -0.00064 0.00208 -0.00684 -0.00479 2.05772 A26 1.92620 -0.00024 0.00137 -0.00369 -0.00241 1.92379 A27 1.88971 0.00019 -0.00080 0.00287 0.00206 1.89178 A28 1.86750 0.00049 -0.00303 -0.00456 -0.00767 1.85982 A29 1.87774 -0.00006 0.00123 0.00634 0.00762 1.88536 A30 1.82543 0.00038 -0.00122 0.00795 0.00680 1.83223 A31 2.03035 -0.00140 0.00236 -0.01024 -0.00822 2.02212 A32 1.86930 0.00075 0.00023 0.01139 0.01169 1.88099 A33 1.91428 0.00020 -0.00104 -0.00337 -0.00435 1.90993 A34 1.91388 0.00031 0.00026 0.01287 0.01319 1.92707 A35 1.89708 0.00086 -0.00093 -0.00097 -0.00185 1.89523 A36 1.82827 -0.00068 -0.00121 -0.00957 -0.01078 1.81750 A37 1.99309 0.00103 -0.00233 -0.00317 -0.00575 1.98735 A38 1.89021 -0.00070 0.00227 0.00067 0.00304 1.89325 A39 1.89907 0.00040 -0.00117 0.00334 0.00221 1.90128 A40 1.89955 -0.00046 0.00062 -0.00184 -0.00114 1.89841 A41 1.93048 -0.00062 0.00111 -0.00221 -0.00105 1.92943 A42 1.84522 0.00030 -0.00031 0.00380 0.00344 1.84866 A43 2.03576 -0.00030 0.00296 -0.00475 -0.00198 2.03378 A44 1.85490 0.00097 -0.00150 0.00840 0.00694 1.86185 A45 1.90533 -0.00073 -0.00003 -0.00738 -0.00734 1.89799 A46 1.90684 -0.00052 -0.00107 0.00135 0.00034 1.90718 A47 1.88904 0.00077 -0.00068 0.00246 0.00180 1.89084 A48 1.86498 -0.00020 0.00012 0.00033 0.00044 1.86542 A49 1.64080 0.00076 -0.00201 0.00705 0.00488 1.64568 D1 -1.04738 -0.00020 0.00675 0.03052 0.03727 -1.01011 D2 1.11397 0.00006 0.00643 0.01859 0.02504 1.13901 D3 3.08865 -0.00024 0.00463 0.01169 0.01636 3.10501 D4 1.13787 -0.00059 0.00756 0.01639 0.02389 1.16177 D5 -2.98397 -0.00032 0.00724 0.00445 0.01166 -2.97230 D6 -1.00928 -0.00063 0.00544 -0.00244 0.00298 -1.00630 D7 3.09115 0.00005 0.00532 0.02626 0.03155 3.12270 D8 -1.03069 0.00032 0.00500 0.01433 0.01932 -1.01137 D9 0.94400 0.00001 0.00320 0.00744 0.01064 0.95464 D10 1.15642 0.00030 0.00502 -0.02129 -0.01630 1.14012 D11 -2.99641 0.00017 0.00444 -0.01616 -0.01178 -3.00819 D12 -0.99074 0.00009 0.00378 -0.01499 -0.01125 -1.00199 D13 -0.99981 0.00035 0.00635 -0.00621 0.00018 -0.99963 D14 1.13054 0.00022 0.00577 -0.00108 0.00470 1.13524 D15 3.13622 0.00014 0.00511 0.00009 0.00522 3.14144 D16 -2.98814 -0.00009 0.00751 -0.01531 -0.00778 -2.99592 D17 -0.85779 -0.00022 0.00693 -0.01018 -0.00326 -0.86105 D18 1.14789 -0.00030 0.00627 -0.00901 -0.00273 1.14515 D19 -1.15490 -0.00000 -0.00332 0.00414 0.00087 -1.15403 D20 1.11052 -0.00063 -0.00191 -0.01058 -0.01247 1.09805 D21 3.13935 -0.00031 -0.00285 -0.00468 -0.00751 3.13184 D22 -0.84855 -0.00053 -0.00099 -0.04097 -0.04192 -0.89047 D23 -2.96787 -0.00011 -0.00191 -0.03699 -0.03887 -3.00674 D24 1.31747 -0.00030 -0.00214 -0.04355 -0.04569 1.27178 D25 -3.01873 -0.00047 -0.00059 -0.02798 -0.02854 -3.04727 D26 1.14513 -0.00005 -0.00151 -0.02400 -0.02549 1.11964 D27 -0.85272 -0.00024 -0.00174 -0.03056 -0.03231 -0.88503 D28 1.27522 -0.00029 0.00121 -0.02291 -0.02170 1.25352 D29 -0.84410 0.00012 0.00029 -0.01894 -0.01865 -0.86275 D30 -2.84195 -0.00006 0.00006 -0.02549 -0.02547 -2.86741 D31 0.76288 0.00109 -0.00726 0.03608 0.02875 0.79163 D32 -1.34007 0.00043 -0.00653 0.02726 0.02070 -1.31937 D33 2.91845 0.00052 -0.00572 0.02479 0.01901 2.93746 D34 2.87704 0.00054 -0.00544 0.03347 0.02798 2.90502 D35 0.77409 -0.00011 -0.00471 0.02464 0.01994 0.79403 D36 -1.25058 -0.00002 -0.00390 0.02218 0.01825 -1.23233 D37 -1.38621 0.00028 -0.00485 0.03574 0.03088 -1.35533 D38 2.79402 -0.00037 -0.00411 0.02692 0.02284 2.81686 D39 0.76936 -0.00028 -0.00331 0.02445 0.02115 0.79050 D40 1.15642 0.00030 0.00502 -0.02129 -0.01630 1.14012 D41 -0.99981 0.00035 0.00635 -0.00621 0.00018 -0.99963 D42 -2.98814 -0.00009 0.00751 -0.01531 -0.00778 -2.99592 D43 -2.99641 0.00017 0.00444 -0.01616 -0.01178 -3.00819 D44 1.13054 0.00022 0.00577 -0.00108 0.00470 1.13524 D45 -0.85779 -0.00022 0.00693 -0.01018 -0.00326 -0.86105 D46 -0.99074 0.00009 0.00378 -0.01499 -0.01125 -1.00199 D47 3.13622 0.00014 0.00511 0.00009 0.00522 3.14144 D48 1.14789 -0.00030 0.00627 -0.00901 -0.00273 1.14515 D49 -1.04738 -0.00020 0.00675 0.03052 0.03727 -1.01011 D50 3.08865 -0.00024 0.00463 0.01169 0.01636 3.10501 D51 1.11397 0.00006 0.00643 0.01859 0.02504 1.13901 D52 1.13787 -0.00059 0.00756 0.01639 0.02389 1.16177 D53 -1.00928 -0.00063 0.00544 -0.00244 0.00298 -1.00630 D54 -2.98397 -0.00032 0.00724 0.00445 0.01166 -2.97230 D55 3.09115 0.00005 0.00532 0.02626 0.03155 3.12270 D56 0.94400 0.00001 0.00320 0.00744 0.01064 0.95464 D57 -1.03069 0.00032 0.00500 0.01433 0.01932 -1.01137 D58 1.11052 -0.00063 -0.00191 -0.01058 -0.01247 1.09805 D59 -1.15490 -0.00000 -0.00332 0.00414 0.00087 -1.15403 D60 3.13935 -0.00031 -0.00285 -0.00468 -0.00751 3.13184 D61 -0.84855 -0.00053 -0.00099 -0.04097 -0.04192 -0.89047 D62 -2.96787 -0.00011 -0.00191 -0.03699 -0.03887 -3.00674 D63 1.31747 -0.00030 -0.00214 -0.04355 -0.04569 1.27178 D64 1.27522 -0.00029 0.00121 -0.02291 -0.02170 1.25352 D65 -0.84410 0.00012 0.00029 -0.01894 -0.01865 -0.86275 D66 -2.84195 -0.00006 0.00006 -0.02549 -0.02547 -2.86741 D67 -3.01873 -0.00047 -0.00059 -0.02798 -0.02854 -3.04727 D68 1.14513 -0.00005 -0.00151 -0.02400 -0.02549 1.11964 D69 -0.85272 -0.00024 -0.00174 -0.03056 -0.03231 -0.88503 D70 0.76288 0.00109 -0.00726 0.03608 0.02875 0.79163 D71 -1.34007 0.00043 -0.00653 0.02726 0.02070 -1.31937 D72 2.91845 0.00052 -0.00572 0.02479 0.01901 2.93746 D73 2.87704 0.00054 -0.00544 0.03347 0.02798 2.90502 D74 0.77409 -0.00011 -0.00471 0.02464 0.01994 0.79403 D75 -1.25058 -0.00002 -0.00390 0.02218 0.01825 -1.23233 D76 -1.38621 0.00028 -0.00485 0.03574 0.03088 -1.35533 D77 2.79402 -0.00037 -0.00411 0.02692 0.02284 2.81686 D78 0.76936 -0.00028 -0.00331 0.02445 0.02115 0.79050 Item Value Threshold Converged? Maximum Force 0.007754 0.000450 NO RMS Force 0.001038 0.000300 NO Maximum Displacement 0.111760 0.001800 NO RMS Displacement 0.022876 0.001200 NO Predicted change in Energy=-5.537631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017913 -0.012156 -0.029006 2 6 0 -0.011236 -0.164723 1.498169 3 6 0 1.353556 -0.020586 2.177913 4 6 0 2.458978 -0.903440 1.554840 5 6 0 2.544588 -0.915218 0.019677 6 6 0 2.928982 0.391205 -0.688196 7 6 0 2.020272 1.592741 -0.412438 8 6 0 0.516854 1.301306 -0.623176 9 1 0 0.301314 1.271341 -1.697101 10 1 0 -0.058497 2.137018 -0.205992 11 1 0 2.316931 2.411859 -1.076272 12 1 0 2.202816 1.949282 0.603203 13 1 0 2.976774 0.188287 -1.758223 14 17 0 4.659217 0.846901 -0.238322 15 16 0 0.927565 -1.454385 -0.708115 16 1 0 3.260811 -1.686199 -0.280239 17 1 0 2.312131 -1.942700 1.869557 18 1 0 3.426597 -0.581764 1.959467 19 1 0 1.244588 -0.285917 3.234967 20 1 0 1.648117 1.030578 2.161821 21 17 0 -1.171429 1.061496 2.242548 22 1 0 -0.455301 -1.131008 1.737996 23 1 0 -1.044452 -0.156764 -0.379209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534791 0.000000 3 C 2.598362 1.531498 0.000000 4 C 3.072124 2.578929 1.545836 0.000000 5 C 2.717407 3.046542 2.622386 1.537594 0.000000 6 C 3.046542 3.705959 3.296380 2.632152 1.534791 7 C 2.622386 3.296380 3.123660 3.208359 2.598362 8 C 1.537594 2.632152 3.208359 3.657391 3.072124 9 H 2.128805 3.517061 4.218059 4.467696 3.572204 10 H 2.156831 2.864334 3.511716 4.322337 4.017850 11 H 3.524785 4.322833 4.175476 4.234871 3.510323 12 H 3.029614 3.189359 2.661078 3.018154 2.943241 13 H 3.463888 4.433612 4.262820 3.526523 2.136688 14 Cl 4.759972 5.084478 4.185466 3.334693 2.764649 15 S 1.853414 2.722548 3.250601 2.787424 1.853414 16 H 3.689928 4.022924 3.529079 2.150155 1.094229 17 H 3.572204 2.949095 2.169901 1.095751 2.128805 18 H 4.017850 3.493625 2.158735 1.097035 2.156831 19 H 3.510323 2.146683 1.095279 2.163077 3.524785 20 H 2.943241 2.150031 1.091774 2.183196 3.029614 21 Cl 2.764649 1.844928 2.747841 4.184946 4.759972 22 H 2.136688 1.090145 2.167608 2.928882 3.463888 23 H 1.094229 2.142929 3.508256 4.070884 3.689928 6 7 8 9 10 6 C 0.000000 7 C 1.531498 0.000000 8 C 2.578929 1.545836 0.000000 9 H 2.949095 2.169901 1.095751 0.000000 10 H 3.493625 2.158735 1.097035 1.761325 0.000000 11 H 2.146683 1.095279 2.163077 2.397691 2.544717 12 H 2.150031 1.091774 2.183196 3.060508 2.409062 13 H 1.090145 2.167608 2.928882 2.887010 3.926811 14 Cl 1.844928 2.747841 4.184946 4.615138 4.891040 15 S 2.722548 3.250601 2.787424 2.966457 3.758007 16 H 2.142929 3.508256 4.070884 4.417370 5.063626 17 H 3.517061 4.218059 4.467696 5.205236 5.154791 18 H 2.864334 3.511716 4.322337 5.154791 4.922079 19 H 4.322833 4.175476 4.234871 5.257386 4.405547 20 H 3.189359 2.661078 3.018154 4.094279 3.121423 21 Cl 5.084478 4.185466 3.334693 4.211157 2.896673 22 H 4.433612 4.262820 3.526523 4.259535 3.823158 23 H 4.022924 3.529079 2.150155 2.363770 2.502708 11 12 13 14 15 11 H 0.000000 12 H 1.745748 0.000000 13 H 2.417586 3.045726 0.000000 14 Cl 2.938972 2.820871 2.361035 0.000000 15 S 4.124768 3.864035 2.828489 4.409291 0.000000 16 H 4.280029 3.888000 2.403915 2.893768 2.383454 17 H 5.257386 4.094279 4.259535 4.211157 2.966457 18 H 4.405547 3.121423 3.823158 2.896673 3.758007 19 H 5.197566 3.583363 5.306343 5.000670 4.124768 20 H 3.583363 1.892352 4.223923 3.855016 3.864035 21 Cl 5.000670 3.855016 5.828915 6.340126 4.409291 22 H 5.306343 4.223923 5.073778 5.828915 2.828489 23 H 4.287495 3.993158 4.265091 5.793016 2.383454 16 17 18 19 20 16 H 0.000000 17 H 2.363770 0.000000 18 H 2.502708 1.761325 0.000000 19 H 4.287495 2.397691 2.544717 0.000000 20 H 3.993158 3.060508 2.409062 1.745748 0.000000 21 Cl 5.793016 4.615138 4.891040 2.938972 2.820871 22 H 4.265091 2.887010 3.926811 2.417586 3.045726 23 H 4.569929 4.417370 5.063626 4.280029 3.888000 21 22 23 21 Cl 0.000000 22 H 2.361035 0.000000 23 H 2.893768 2.403915 0.000000 Stoichiometry C8H12Cl2S Framework group C2[C2(S),X(C8H12Cl2)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986375 -0.934419 0.821253 2 6 0 -0.000000 -1.852980 0.087159 3 6 0 -1.057244 -1.149586 -0.768970 4 6 0 -1.828312 -0.037420 -0.021877 5 6 0 -0.986375 0.934419 0.821253 6 6 0 0.000000 1.852980 0.087159 7 6 0 1.057244 1.149586 -0.768970 8 6 0 1.828312 0.037420 -0.021877 9 1 0 2.555016 0.495493 0.658374 10 1 0 2.401109 -0.539807 -0.758218 11 1 0 1.773620 1.899459 -1.121295 12 1 0 0.578518 0.748710 -1.664565 13 1 0 0.476540 2.491729 0.831017 14 17 0 -0.936234 3.028657 -0.982891 15 16 0 0.000000 0.000000 2.081835 16 1 0 -1.665883 1.563937 1.403759 17 1 0 -2.555016 -0.495493 0.658374 18 1 0 -2.401109 0.539807 -0.758218 19 1 0 -1.773620 -1.899459 -1.121295 20 1 0 -0.578518 -0.748710 -1.664565 21 17 0 0.936234 -3.028657 -0.982891 22 1 0 -0.476540 -2.491729 0.831017 23 1 0 1.665883 -1.563937 1.403759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1825049 0.4891806 0.4552262 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 102 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 201 basis functions, 428 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 968.4061697243 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 201 RedAO= T EigKep= 3.58D-03 NBF= 102 99 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 102 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/534375/Gau-8608.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000317 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 symmetry-blocked form, NReq=309165774. 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) = -1630.67859463 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001026186 -0.001516506 -0.000487946 2 6 -0.000028220 0.000760855 -0.000069751 3 6 -0.000041762 -0.000620496 0.000067266 4 6 0.000814307 0.000434502 0.000654727 5 6 -0.001660547 -0.000355179 -0.000841054 6 6 0.000322029 0.000106028 0.000685286 7 6 -0.000203951 -0.000104482 -0.000582041 8 6 -0.000322207 0.001017441 0.000376233 9 1 0.000242766 0.000292975 -0.000104653 10 1 -0.000107127 0.000002496 -0.000375481 11 1 -0.000051638 -0.000198838 -0.000253008 12 1 0.000053399 0.000777651 -0.001083133 13 1 0.000580505 0.000163856 -0.000860974 14 17 0.000672175 0.000230396 -0.000042616 15 16 0.000224659 0.000662857 0.000470665 16 1 -0.000151908 0.000102527 -0.000241020 17 1 -0.000116769 0.000078780 0.000368620 18 1 -0.000018652 -0.000373608 0.000111971 19 1 -0.000114151 -0.000290325 -0.000094325 20 1 -0.000042236 -0.000744713 0.001106521 21 17 -0.000493003 0.000298252 0.000417985 22 1 -0.000685481 -0.000473589 0.000641047 23 1 0.000101627 -0.000250881 0.000135680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660547 RMS 0.000541113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002172869 RMS 0.000519248 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 11 DE= -3.24D-04 DEPred=-5.54D-04 R= 5.85D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 1.3481D+00 6.4499D-01 Trust test= 5.85D-01 RLast= 2.15D-01 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 -1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00413 0.00509 0.00733 0.00877 0.01996 Eigenvalues --- 0.02221 0.02794 0.03603 0.03691 0.03720 Eigenvalues --- 0.03986 0.04079 0.04599 0.04614 0.04734 Eigenvalues --- 0.04986 0.05054 0.05289 0.05718 0.05769 Eigenvalues --- 0.05959 0.07035 0.07508 0.07971 0.08271 Eigenvalues --- 0.08316 0.08488 0.08521 0.08890 0.08901 Eigenvalues --- 0.09165 0.09724 0.10521 0.11632 0.13604 Eigenvalues --- 0.14536 0.15128 0.17505 0.19993 0.21246 Eigenvalues --- 0.22247 0.22547 0.23100 0.25914 0.26063 Eigenvalues --- 0.26268 0.28021 0.28209 0.28209 0.28260 Eigenvalues --- 0.32384 0.33753 0.33897 0.34223 0.34270 Eigenvalues --- 0.34284 0.34309 0.34393 0.34406 0.34502 Eigenvalues --- 0.35877 0.48154 10.65036 RFO step: Lambda=-2.16902557D-04 EMin= 4.12500907D-03 Quartic linear search produced a step of -0.28410. Iteration 1 RMS(Cart)= 0.01547034 RMS(Int)= 0.00011769 Iteration 2 RMS(Cart)= 0.00014942 RMS(Int)= 0.00000635 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000635 ClnCor: largest displacement from symmetrization is 2.09D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90034 0.00150 0.00165 -0.00052 0.00113 2.90146 R2 2.90563 0.00170 0.00038 0.00088 0.00126 2.90689 R3 3.50244 -0.00069 -0.00288 -0.00005 -0.00292 3.49952 R4 2.06779 -0.00011 0.00030 -0.00055 -0.00025 2.06754 R5 2.89411 0.00045 0.00086 -0.00050 0.00036 2.89447 R6 3.48641 0.00068 -0.01353 0.01772 0.00419 3.49060 R7 2.06008 0.00084 0.00194 -0.00076 0.00118 2.06126 R8 2.92121 0.00015 -0.00074 0.00129 0.00055 2.92176 R9 2.06978 -0.00001 0.00047 -0.00049 -0.00001 2.06976 R10 2.06315 -0.00074 -0.00078 0.00046 -0.00031 2.06284 R11 2.90563 0.00170 0.00038 0.00088 0.00126 2.90689 R12 2.07067 0.00005 -0.00006 0.00014 0.00007 2.07074 R13 2.07310 -0.00008 0.00002 0.00005 0.00007 2.07317 R14 2.90034 0.00150 0.00165 -0.00052 0.00113 2.90146 R15 3.50244 -0.00069 -0.00288 -0.00005 -0.00292 3.49952 R16 2.06779 -0.00011 0.00030 -0.00055 -0.00025 2.06754 R17 2.89411 0.00045 0.00086 -0.00050 0.00036 2.89447 R18 2.06008 0.00084 0.00194 -0.00076 0.00118 2.06126 R19 3.48641 0.00068 -0.01353 0.01772 0.00419 3.49060 R20 2.92121 0.00015 -0.00074 0.00129 0.00055 2.92176 R21 2.06978 -0.00001 0.00047 -0.00049 -0.00001 2.06976 R22 2.06315 -0.00074 -0.00078 0.00046 -0.00031 2.06284 R23 2.07067 0.00005 -0.00006 0.00014 0.00007 2.07074 R24 2.07310 -0.00008 0.00002 0.00005 0.00007 2.07317 A1 2.05772 0.00217 0.00136 0.00258 0.00394 2.06167 A2 1.85982 -0.00052 0.00218 0.00130 0.00347 1.86329 A3 1.88536 -0.00076 -0.00216 -0.00077 -0.00293 1.88243 A4 1.92379 -0.00081 0.00069 -0.00068 0.00001 1.92379 A5 1.89178 -0.00051 -0.00059 -0.00189 -0.00248 1.88929 A6 1.83223 0.00025 -0.00193 -0.00087 -0.00281 1.82943 A7 2.02212 0.00007 0.00234 0.00343 0.00576 2.02789 A8 1.90993 0.00046 0.00124 -0.00196 -0.00071 1.90921 A9 1.88099 -0.00017 -0.00332 0.00279 -0.00053 1.88046 A10 1.89523 -0.00002 0.00053 -0.00204 -0.00150 1.89373 A11 1.92707 -0.00014 -0.00375 0.00297 -0.00078 1.92629 A12 1.81750 -0.00023 0.00306 -0.00626 -0.00321 1.81429 A13 1.98735 -0.00005 0.00163 0.00195 0.00356 1.99091 A14 1.89325 0.00000 -0.00086 -0.00113 -0.00198 1.89127 A15 1.90128 0.00021 -0.00063 0.00178 0.00116 1.90244 A16 1.89841 0.00019 0.00032 -0.00225 -0.00192 1.89650 A17 1.92943 -0.00017 0.00030 0.00042 0.00071 1.93015 A18 1.84866 -0.00021 -0.00098 -0.00104 -0.00202 1.84664 A19 2.03378 0.00024 0.00056 0.00187 0.00242 2.03619 A20 1.90718 -0.00032 -0.00010 -0.00265 -0.00274 1.90444 A21 1.89084 -0.00000 -0.00051 0.00204 0.00153 1.89237 A22 1.86185 -0.00011 -0.00197 -0.00033 -0.00230 1.85955 A23 1.89799 0.00025 0.00209 0.00003 0.00211 1.90011 A24 1.86542 -0.00008 -0.00012 -0.00127 -0.00140 1.86402 A25 2.05772 0.00217 0.00136 0.00258 0.00394 2.06167 A26 1.92379 -0.00081 0.00069 -0.00068 0.00001 1.92379 A27 1.89178 -0.00051 -0.00059 -0.00189 -0.00248 1.88929 A28 1.85982 -0.00052 0.00218 0.00130 0.00347 1.86329 A29 1.88536 -0.00076 -0.00216 -0.00077 -0.00293 1.88243 A30 1.83223 0.00025 -0.00193 -0.00087 -0.00281 1.82943 A31 2.02212 0.00007 0.00234 0.00343 0.00576 2.02789 A32 1.88099 -0.00017 -0.00332 0.00279 -0.00053 1.88046 A33 1.90993 0.00046 0.00124 -0.00196 -0.00071 1.90921 A34 1.92707 -0.00014 -0.00375 0.00297 -0.00078 1.92629 A35 1.89523 -0.00002 0.00053 -0.00204 -0.00150 1.89373 A36 1.81750 -0.00023 0.00306 -0.00626 -0.00321 1.81429 A37 1.98735 -0.00005 0.00163 0.00195 0.00356 1.99091 A38 1.89325 0.00000 -0.00086 -0.00113 -0.00198 1.89127 A39 1.90128 0.00021 -0.00063 0.00178 0.00116 1.90244 A40 1.89841 0.00019 0.00032 -0.00225 -0.00192 1.89650 A41 1.92943 -0.00017 0.00030 0.00042 0.00071 1.93015 A42 1.84866 -0.00021 -0.00098 -0.00104 -0.00202 1.84664 A43 2.03378 0.00024 0.00056 0.00187 0.00242 2.03619 A44 1.86185 -0.00011 -0.00197 -0.00033 -0.00230 1.85955 A45 1.89799 0.00025 0.00209 0.00003 0.00211 1.90011 A46 1.90718 -0.00032 -0.00010 -0.00265 -0.00274 1.90444 A47 1.89084 -0.00000 -0.00051 0.00204 0.00153 1.89237 A48 1.86542 -0.00008 -0.00012 -0.00127 -0.00140 1.86402 A49 1.64568 0.00041 -0.00139 -0.00088 -0.00228 1.64340 D1 -1.01011 -0.00024 -0.01059 -0.00807 -0.01866 -1.02877 D2 1.13901 0.00016 -0.00711 -0.00985 -0.01697 1.12203 D3 3.10501 0.00003 -0.00465 -0.01670 -0.02135 3.08367 D4 1.16177 -0.00020 -0.00679 -0.00602 -0.01281 1.14895 D5 -2.97230 0.00021 -0.00331 -0.00781 -0.01113 -2.98343 D6 -1.00630 0.00007 -0.00085 -0.01466 -0.01550 -1.02180 D7 3.12270 -0.00051 -0.00896 -0.00676 -0.01572 3.10698 D8 -1.01137 -0.00010 -0.00549 -0.00854 -0.01404 -1.02541 D9 0.95464 -0.00024 -0.00302 -0.01539 -0.01841 0.93622 D10 1.14012 0.00021 0.00463 0.00531 0.00994 1.15006 D11 -3.00819 -0.00013 0.00335 0.00285 0.00619 -3.00199 D12 -1.00199 -0.00016 0.00320 0.00122 0.00441 -0.99758 D13 -0.99963 -0.00006 -0.00005 0.00212 0.00208 -0.99755 D14 1.13524 -0.00040 -0.00133 -0.00033 -0.00167 1.13357 D15 3.14144 -0.00043 -0.00148 -0.00197 -0.00345 3.13799 D16 -2.99592 0.00036 0.00221 0.00458 0.00679 -2.98913 D17 -0.86105 0.00002 0.00093 0.00212 0.00304 -0.85800 D18 1.14515 -0.00002 0.00078 0.00048 0.00126 1.14641 D19 -1.15403 -0.00094 -0.00025 -0.00111 -0.00136 -1.15538 D20 1.09805 0.00088 0.00354 0.00261 0.00614 1.10420 D21 3.13184 0.00003 0.00213 -0.00041 0.00172 3.13357 D22 -0.89047 0.00074 0.01191 0.01237 0.02428 -0.86619 D23 -3.00674 0.00052 0.01104 0.01477 0.02581 -2.98093 D24 1.27178 0.00065 0.01298 0.01566 0.02865 1.30043 D25 -3.04727 0.00009 0.00811 0.01413 0.02225 -3.02503 D26 1.11964 -0.00013 0.00724 0.01653 0.02378 1.14342 D27 -0.88503 0.00001 0.00918 0.01743 0.02661 -0.85841 D28 1.25352 0.00045 0.00617 0.02114 0.02730 1.28082 D29 -0.86275 0.00024 0.00530 0.02354 0.02883 -0.83392 D30 -2.86741 0.00037 0.00724 0.02443 0.03167 -2.83575 D31 0.79163 -0.00049 -0.00817 -0.01000 -0.01817 0.77346 D32 -1.31937 -0.00026 -0.00588 -0.00879 -0.01467 -1.33404 D33 2.93746 0.00001 -0.00540 -0.00697 -0.01237 2.92509 D34 2.90502 -0.00038 -0.00795 -0.01178 -0.01973 2.88529 D35 0.79403 -0.00015 -0.00566 -0.01056 -0.01623 0.77780 D36 -1.23233 0.00012 -0.00518 -0.00874 -0.01393 -1.24626 D37 -1.35533 -0.00061 -0.00877 -0.01411 -0.02288 -1.37821 D38 2.81686 -0.00038 -0.00649 -0.01289 -0.01938 2.79748 D39 0.79050 -0.00011 -0.00601 -0.01107 -0.01708 0.77343 D40 1.14012 0.00021 0.00463 0.00531 0.00994 1.15006 D41 -0.99963 -0.00006 -0.00005 0.00212 0.00208 -0.99755 D42 -2.99592 0.00036 0.00221 0.00458 0.00679 -2.98913 D43 -3.00819 -0.00013 0.00335 0.00285 0.00619 -3.00199 D44 1.13524 -0.00040 -0.00133 -0.00033 -0.00167 1.13357 D45 -0.86105 0.00002 0.00093 0.00212 0.00304 -0.85800 D46 -1.00199 -0.00016 0.00320 0.00122 0.00441 -0.99758 D47 3.14144 -0.00043 -0.00148 -0.00197 -0.00345 3.13799 D48 1.14515 -0.00002 0.00078 0.00048 0.00126 1.14641 D49 -1.01011 -0.00024 -0.01059 -0.00807 -0.01866 -1.02877 D50 3.10501 0.00003 -0.00465 -0.01670 -0.02135 3.08367 D51 1.13901 0.00016 -0.00711 -0.00985 -0.01697 1.12203 D52 1.16177 -0.00020 -0.00679 -0.00602 -0.01281 1.14895 D53 -1.00630 0.00007 -0.00085 -0.01466 -0.01550 -1.02180 D54 -2.97230 0.00021 -0.00331 -0.00781 -0.01113 -2.98343 D55 3.12270 -0.00051 -0.00896 -0.00676 -0.01572 3.10698 D56 0.95464 -0.00024 -0.00302 -0.01539 -0.01841 0.93622 D57 -1.01137 -0.00010 -0.00549 -0.00854 -0.01404 -1.02541 D58 1.09805 0.00088 0.00354 0.00261 0.00614 1.10420 D59 -1.15403 -0.00094 -0.00025 -0.00111 -0.00136 -1.15538 D60 3.13184 0.00003 0.00213 -0.00041 0.00172 3.13357 D61 -0.89047 0.00074 0.01191 0.01237 0.02428 -0.86619 D62 -3.00674 0.00052 0.01104 0.01477 0.02581 -2.98093 D63 1.27178 0.00065 0.01298 0.01566 0.02865 1.30043 D64 1.25352 0.00045 0.00617 0.02114 0.02730 1.28082 D65 -0.86275 0.00024 0.00530 0.02354 0.02883 -0.83392 D66 -2.86741 0.00037 0.00724 0.02443 0.03167 -2.83575 D67 -3.04727 0.00009 0.00811 0.01413 0.02225 -3.02503 D68 1.11964 -0.00013 0.00724 0.01653 0.02378 1.14342 D69 -0.88503 0.00001 0.00918 0.01743 0.02661 -0.85841 D70 0.79163 -0.00049 -0.00817 -0.01000 -0.01817 0.77346 D71 -1.31937 -0.00026 -0.00588 -0.00879 -0.01467 -1.33404 D72 2.93746 0.00001 -0.00540 -0.00697 -0.01237 2.92509 D73 2.90502 -0.00038 -0.00795 -0.01178 -0.01973 2.88529 D74 0.79403 -0.00015 -0.00566 -0.01056 -0.01623 0.77780 D75 -1.23233 0.00012 -0.00518 -0.00874 -0.01393 -1.24626 D76 -1.35533 -0.00061 -0.00877 -0.01411 -0.02288 -1.37821 D77 2.81686 -0.00038 -0.00649 -0.01289 -0.01938 2.79748 D78 0.79050 -0.00011 -0.00601 -0.01107 -0.01708 0.77343 Item Value Threshold Converged? Maximum Force 0.002173 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.074277 0.001800 NO RMS Displacement 0.015467 0.001200 NO Predicted change in Energy=-1.789618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014953 -0.011320 -0.025820 2 6 0 -0.010505 -0.161357 1.502214 3 6 0 1.352430 -0.036040 2.189799 4 6 0 2.460954 -0.907913 1.556137 5 6 0 2.543345 -0.910988 0.020088 6 6 0 2.930966 0.395851 -0.686552 7 6 0 2.018300 1.599058 -0.430811 8 6 0 0.513671 1.302218 -0.627001 9 1 0 0.291903 1.266017 -1.699504 10 1 0 -0.061813 2.139111 -0.212272 11 1 0 2.308781 2.403933 -1.114490 12 1 0 2.206426 1.980535 0.574520 13 1 0 2.995944 0.189066 -1.755571 14 17 0 4.656410 0.858572 -0.216790 15 16 0 0.928292 -1.452240 -0.706593 16 1 0 3.258752 -1.681259 -0.283096 17 1 0 2.317263 -1.950001 1.862996 18 1 0 3.428451 -0.588168 1.962686 19 1 0 1.236902 -0.324716 3.240008 20 1 0 1.649578 1.014284 2.201126 21 17 0 -1.157732 1.081953 2.243829 22 1 0 -0.470636 -1.120472 1.743378 23 1 0 -1.041466 -0.158970 -0.374411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535389 0.000000 3 C 2.603712 1.531689 0.000000 4 C 3.071902 2.582317 1.546129 0.000000 5 C 2.712268 3.046439 2.625158 1.538261 0.000000 6 C 3.046439 3.708561 3.309335 2.636355 1.535389 7 C 2.625158 3.309335 3.159830 3.229367 2.603712 8 C 1.538261 2.636355 3.229367 3.666426 3.071902 9 H 2.127668 3.518500 4.236360 4.475484 3.572862 10 H 2.159008 2.869538 3.535719 4.333126 4.017952 11 H 3.523974 4.336697 4.217393 4.257198 3.511551 12 H 3.043423 3.219177 2.721215 3.061289 2.963413 13 H 3.478174 4.446874 4.279924 3.529446 2.137271 14 Cl 4.755503 5.076940 4.184290 3.329229 2.766315 15 S 1.851867 2.725169 3.251861 2.786627 1.851867 16 H 3.684023 4.023117 3.529308 2.148796 1.094095 17 H 3.572862 2.957687 2.168167 1.095790 2.127668 18 H 4.017952 3.495800 2.160159 1.097073 2.159008 19 H 3.511551 2.145376 1.095272 2.161907 3.523974 20 H 2.963413 2.150927 1.091607 2.183847 3.043423 21 Cl 2.766315 1.847145 2.748408 4.186571 4.755503 22 H 2.137271 1.090772 2.167684 2.945243 3.478174 23 H 1.094095 2.141169 3.510131 4.068768 3.684023 6 7 8 9 10 6 C 0.000000 7 C 1.531689 0.000000 8 C 2.582317 1.546129 0.000000 9 H 2.957687 2.168167 1.095790 0.000000 10 H 3.495800 2.160159 1.097073 1.760473 0.000000 11 H 2.145376 1.095272 2.161907 2.388492 2.550264 12 H 2.150927 1.091607 2.183847 3.057306 2.406055 13 H 1.090772 2.167684 2.945243 2.911152 3.941361 14 Cl 1.847145 2.748408 4.186571 4.627459 4.888908 15 S 2.725169 3.251861 2.786627 2.963071 3.757986 16 H 2.141169 3.510131 4.068768 4.415296 5.062251 17 H 3.518500 4.236360 4.475484 5.209248 5.166002 18 H 2.869538 3.535719 4.333126 5.166002 4.934616 19 H 4.336697 4.217393 4.257198 5.274679 4.435690 20 H 3.219177 2.721215 3.061289 4.137821 3.165215 21 Cl 5.076940 4.184290 3.329229 4.205377 2.889819 22 H 4.446874 4.279924 3.529446 4.257961 3.823164 23 H 4.023117 3.529308 2.148796 2.358884 2.503434 11 12 13 14 15 11 H 0.000000 12 H 1.744276 0.000000 13 H 2.405996 3.043357 0.000000 14 Cl 2.950486 2.808450 2.360769 0.000000 15 S 4.116091 3.880570 2.840674 4.413459 0.000000 16 H 4.275799 3.905334 2.394862 2.899756 2.379672 17 H 5.274679 4.137821 4.257961 4.205377 2.963071 18 H 4.435690 3.165215 3.823164 2.889819 3.757986 19 H 5.249391 3.654995 5.321091 5.004264 4.116091 20 H 3.654995 1.972199 4.260181 3.861555 3.880570 21 Cl 5.004264 3.861555 5.834850 6.317341 4.413459 22 H 5.321091 4.260181 5.096539 5.834850 2.840674 23 H 4.282563 4.003343 4.281286 5.790166 2.379672 16 17 18 19 20 16 H 0.000000 17 H 2.358884 0.000000 18 H 2.503434 1.760473 0.000000 19 H 4.282563 2.388492 2.550264 0.000000 20 H 4.003343 3.057306 2.406055 1.744276 0.000000 21 Cl 5.790166 4.627459 4.888908 2.950486 2.808450 22 H 4.281286 2.911152 3.941361 2.405996 3.043357 23 H 4.562628 4.415296 5.062251 4.275799 3.905334 21 22 23 21 Cl 0.000000 22 H 2.360769 0.000000 23 H 2.899756 2.394862 0.000000 Stoichiometry C8H12Cl2S Framework group C2[C2(S),X(C8H12Cl2)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983771 -0.933431 0.824371 2 6 0 0.000000 -1.854281 0.088402 3 6 0 -1.072371 -1.160238 -0.756817 4 6 0 -1.832819 -0.038021 -0.013271 5 6 0 -0.983771 0.933431 0.824371 6 6 0 0.000000 1.854281 0.088402 7 6 0 1.072371 1.160238 -0.756817 8 6 0 1.832819 0.038021 -0.013271 9 1 0 2.558181 0.489668 0.672746 10 1 0 2.408060 -0.537456 -0.749135 11 1 0 1.794864 1.915069 -1.085228 12 1 0 0.611719 0.773429 -1.667743 13 1 0 0.463965 2.505676 0.830159 14 17 0 -0.941468 3.015101 -0.996991 15 16 0 0.000000 0.000000 2.085447 16 1 0 -1.660750 1.564065 1.408360 17 1 0 -2.558181 -0.489668 0.672746 18 1 0 -2.408060 0.537456 -0.749135 19 1 0 -1.794864 -1.915069 -1.085228 20 1 0 -0.611719 -0.773429 -1.667743 21 17 0 0.941468 -3.015101 -0.996991 22 1 0 -0.463965 -2.505676 0.830159 23 1 0 1.660750 -1.564065 1.408360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1718754 0.4904810 0.4562981 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 102 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 201 basis functions, 428 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 967.8571130966 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 201 RedAO= T EigKep= 3.62D-03 NBF= 102 99 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 102 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/534375/Gau-8608.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000826 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 symmetry-blocked form, NReq=309165774. 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) = -1630.67876171 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000356476 -0.000901116 -0.000437021 2 6 -0.000548153 0.000518089 0.000088461 3 6 0.000388474 -0.000203766 -0.000474666 4 6 0.000337093 -0.000019648 0.000571168 5 6 -0.000813082 -0.000446103 -0.000519579 6 6 0.000713578 -0.000030001 0.000258108 7 6 -0.000559770 -0.000301644 0.000115797 8 6 -0.000127690 0.000637495 -0.000132463 9 1 0.000108366 0.000183988 -0.000088223 10 1 0.000052897 -0.000167749 -0.000203739 11 1 0.000057795 -0.000072436 -0.000076069 12 1 -0.000258266 0.000169170 0.000235757 13 1 0.000281999 0.000045202 -0.000404233 14 17 0.000198534 0.000043934 -0.000252383 15 16 0.000306305 0.000903754 0.000641716 16 1 0.000144228 0.000126144 -0.000131961 17 1 -0.000042186 0.000011278 0.000226873 18 1 -0.000176190 -0.000196029 -0.000054563 19 1 -0.000102535 -0.000059569 -0.000017662 20 1 0.000362531 0.000138465 -0.000017319 21 17 -0.000226997 -0.000127914 0.000192752 22 1 -0.000343230 -0.000225863 0.000275954 23 1 -0.000110179 -0.000025681 0.000203295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903754 RMS 0.000337133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000561624 RMS 0.000189730 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -1.67D-04 DEPred=-1.79D-04 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 1.3481D+00 4.6521D-01 Trust test= 9.34D-01 RLast= 1.55D-01 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 1 -1 0 1 0 0 1 0 Eigenvalues --- 0.00404 0.00552 0.00751 0.00877 0.01994 Eigenvalues --- 0.02209 0.02982 0.03585 0.03678 0.03714 Eigenvalues --- 0.04002 0.04069 0.04450 0.04595 0.04702 Eigenvalues --- 0.04972 0.05048 0.05273 0.05718 0.05776 Eigenvalues --- 0.05980 0.07010 0.07457 0.07959 0.08341 Eigenvalues --- 0.08342 0.08518 0.08565 0.08916 0.08936 Eigenvalues --- 0.09388 0.09780 0.10996 0.11675 0.13717 Eigenvalues --- 0.15219 0.16140 0.17891 0.19929 0.20099 Eigenvalues --- 0.22232 0.22560 0.23001 0.25604 0.25939 Eigenvalues --- 0.26298 0.27881 0.28087 0.28209 0.28273 Eigenvalues --- 0.30360 0.33753 0.33793 0.34223 0.34267 Eigenvalues --- 0.34270 0.34309 0.34360 0.34406 0.34432 Eigenvalues --- 0.36047 0.47868 10.65036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 RFO step: Lambda=-3.88285763D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01068 -0.01068 Iteration 1 RMS(Cart)= 0.00468460 RMS(Int)= 0.00000971 Iteration 2 RMS(Cart)= 0.00001308 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 ClnCor: largest displacement from symmetrization is 1.90D-11 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90146 0.00035 0.00001 0.00204 0.00205 2.90351 R2 2.90689 0.00044 0.00001 0.00120 0.00121 2.90811 R3 3.49952 -0.00044 -0.00003 -0.00246 -0.00249 3.49703 R4 2.06754 0.00004 -0.00000 0.00014 0.00014 2.06768 R5 2.89447 0.00056 0.00000 0.00238 0.00238 2.89685 R6 3.49060 0.00013 0.00004 -0.00087 -0.00082 3.48977 R7 2.06126 0.00041 0.00001 0.00074 0.00075 2.06201 R8 2.92176 -0.00006 0.00001 -0.00061 -0.00060 2.92116 R9 2.06976 0.00001 -0.00000 0.00012 0.00012 2.06988 R10 2.06284 0.00023 -0.00000 0.00036 0.00036 2.06320 R11 2.90689 0.00044 0.00001 0.00120 0.00121 2.90811 R12 2.07074 0.00006 0.00000 0.00012 0.00012 2.07086 R13 2.07317 -0.00023 0.00000 -0.00059 -0.00059 2.07257 R14 2.90146 0.00035 0.00001 0.00204 0.00205 2.90351 R15 3.49952 -0.00044 -0.00003 -0.00246 -0.00249 3.49703 R16 2.06754 0.00004 -0.00000 0.00014 0.00014 2.06768 R17 2.89447 0.00056 0.00000 0.00238 0.00238 2.89685 R18 2.06126 0.00041 0.00001 0.00074 0.00075 2.06201 R19 3.49060 0.00013 0.00004 -0.00087 -0.00082 3.48977 R20 2.92176 -0.00006 0.00001 -0.00061 -0.00060 2.92116 R21 2.06976 0.00001 -0.00000 0.00012 0.00012 2.06988 R22 2.06284 0.00023 -0.00000 0.00036 0.00036 2.06320 R23 2.07074 0.00006 0.00000 0.00012 0.00012 2.07086 R24 2.07317 -0.00023 0.00000 -0.00059 -0.00059 2.07257 A1 2.06167 0.00009 0.00004 0.00023 0.00027 2.06194 A2 1.86329 0.00005 0.00004 0.00112 0.00116 1.86445 A3 1.88243 -0.00018 -0.00003 -0.00147 -0.00150 1.88093 A4 1.92379 -0.00015 0.00000 -0.00172 -0.00172 1.92208 A5 1.88929 0.00004 -0.00003 0.00116 0.00114 1.89043 A6 1.82943 0.00015 -0.00003 0.00074 0.00071 1.83013 A7 2.02789 -0.00039 0.00006 -0.00018 -0.00013 2.02776 A8 1.90921 0.00018 -0.00001 0.00234 0.00233 1.91154 A9 1.88046 0.00025 -0.00001 -0.00014 -0.00015 1.88031 A10 1.89373 0.00030 -0.00002 0.00158 0.00156 1.89529 A11 1.92629 -0.00007 -0.00001 -0.00126 -0.00126 1.92503 A12 1.81429 -0.00026 -0.00003 -0.00261 -0.00264 1.81164 A13 1.99091 0.00028 0.00004 0.00161 0.00164 1.99255 A14 1.89127 -0.00025 -0.00002 -0.00177 -0.00179 1.88948 A15 1.90244 0.00021 0.00001 0.00190 0.00191 1.90435 A16 1.89650 -0.00008 -0.00002 -0.00036 -0.00037 1.89612 A17 1.93015 -0.00024 0.00001 -0.00162 -0.00162 1.92853 A18 1.84664 0.00007 -0.00002 0.00011 0.00009 1.84673 A19 2.03619 -0.00014 0.00003 -0.00254 -0.00252 2.03367 A20 1.90444 -0.00014 -0.00003 -0.00040 -0.00043 1.90401 A21 1.89237 0.00014 0.00002 0.00059 0.00061 1.89298 A22 1.85955 0.00026 -0.00002 0.00189 0.00187 1.86141 A23 1.90011 -0.00003 0.00002 0.00098 0.00101 1.90111 A24 1.86402 -0.00007 -0.00001 -0.00038 -0.00040 1.86362 A25 2.06167 0.00009 0.00004 0.00023 0.00027 2.06194 A26 1.92379 -0.00015 0.00000 -0.00172 -0.00172 1.92208 A27 1.88929 0.00004 -0.00003 0.00116 0.00114 1.89043 A28 1.86329 0.00005 0.00004 0.00112 0.00116 1.86445 A29 1.88243 -0.00018 -0.00003 -0.00147 -0.00150 1.88093 A30 1.82943 0.00015 -0.00003 0.00074 0.00071 1.83013 A31 2.02789 -0.00039 0.00006 -0.00018 -0.00013 2.02776 A32 1.88046 0.00025 -0.00001 -0.00014 -0.00015 1.88031 A33 1.90921 0.00018 -0.00001 0.00234 0.00233 1.91154 A34 1.92629 -0.00007 -0.00001 -0.00126 -0.00126 1.92503 A35 1.89373 0.00030 -0.00002 0.00158 0.00156 1.89529 A36 1.81429 -0.00026 -0.00003 -0.00261 -0.00264 1.81164 A37 1.99091 0.00028 0.00004 0.00161 0.00164 1.99255 A38 1.89127 -0.00025 -0.00002 -0.00177 -0.00179 1.88948 A39 1.90244 0.00021 0.00001 0.00190 0.00191 1.90435 A40 1.89650 -0.00008 -0.00002 -0.00036 -0.00037 1.89612 A41 1.93015 -0.00024 0.00001 -0.00162 -0.00162 1.92853 A42 1.84664 0.00007 -0.00002 0.00011 0.00009 1.84673 A43 2.03619 -0.00014 0.00003 -0.00254 -0.00252 2.03367 A44 1.85955 0.00026 -0.00002 0.00189 0.00187 1.86141 A45 1.90011 -0.00003 0.00002 0.00098 0.00101 1.90111 A46 1.90444 -0.00014 -0.00003 -0.00040 -0.00043 1.90401 A47 1.89237 0.00014 0.00002 0.00059 0.00061 1.89298 A48 1.86402 -0.00007 -0.00001 -0.00038 -0.00040 1.86362 A49 1.64340 0.00044 -0.00002 0.00265 0.00262 1.64602 D1 -1.02877 -0.00023 -0.00020 -0.00555 -0.00574 -1.03451 D2 1.12203 0.00002 -0.00018 -0.00166 -0.00184 1.12020 D3 3.08367 -0.00007 -0.00023 -0.00363 -0.00385 3.07981 D4 1.14895 -0.00033 -0.00014 -0.00674 -0.00688 1.14208 D5 -2.98343 -0.00007 -0.00012 -0.00285 -0.00297 -2.98640 D6 -1.02180 -0.00016 -0.00017 -0.00482 -0.00499 -1.02678 D7 3.10698 -0.00021 -0.00017 -0.00604 -0.00621 3.10077 D8 -1.02541 0.00005 -0.00015 -0.00215 -0.00230 -1.02771 D9 0.93622 -0.00004 -0.00020 -0.00412 -0.00432 0.93191 D10 1.15006 0.00010 0.00011 -0.00464 -0.00454 1.14553 D11 -3.00199 0.00003 0.00007 -0.00538 -0.00532 -3.00731 D12 -0.99758 0.00006 0.00005 -0.00438 -0.00433 -1.00191 D13 -0.99755 0.00009 0.00002 -0.00486 -0.00484 -1.00239 D14 1.13357 0.00001 -0.00002 -0.00560 -0.00562 1.12796 D15 3.13799 0.00004 -0.00004 -0.00460 -0.00463 3.13336 D16 -2.98913 -0.00003 0.00007 -0.00547 -0.00540 -2.99453 D17 -0.85800 -0.00011 0.00003 -0.00621 -0.00618 -0.86419 D18 1.14641 -0.00008 0.00001 -0.00521 -0.00520 1.14122 D19 -1.15538 -0.00008 -0.00001 0.00261 0.00260 -1.15279 D20 1.10420 -0.00003 0.00007 0.00252 0.00258 1.10678 D21 3.13357 0.00003 0.00002 0.00345 0.00347 3.13704 D22 -0.86619 -0.00005 0.00026 0.00138 0.00165 -0.86454 D23 -2.98093 0.00005 0.00028 0.00206 0.00234 -2.97859 D24 1.30043 -0.00001 0.00031 0.00188 0.00219 1.30261 D25 -3.02503 -0.00025 0.00024 -0.00288 -0.00264 -3.02767 D26 1.14342 -0.00014 0.00025 -0.00220 -0.00195 1.14147 D27 -0.85841 -0.00020 0.00028 -0.00238 -0.00210 -0.86051 D28 1.28082 -0.00006 0.00029 0.00001 0.00030 1.28113 D29 -0.83392 0.00004 0.00031 0.00069 0.00100 -0.83292 D30 -2.83575 -0.00002 0.00034 0.00051 0.00085 -2.83490 D31 0.77346 0.00026 -0.00019 0.00473 0.00454 0.77799 D32 -1.33404 0.00014 -0.00016 0.00433 0.00418 -1.32986 D33 2.92509 0.00023 -0.00013 0.00468 0.00455 2.92964 D34 2.88529 0.00006 -0.00021 0.00328 0.00307 2.88836 D35 0.77780 -0.00007 -0.00017 0.00288 0.00270 0.78050 D36 -1.24626 0.00002 -0.00015 0.00323 0.00308 -1.24318 D37 -1.37821 -0.00003 -0.00024 0.00230 0.00205 -1.37616 D38 2.79748 -0.00016 -0.00021 0.00190 0.00169 2.79917 D39 0.77343 -0.00007 -0.00018 0.00225 0.00206 0.77549 D40 1.15006 0.00010 0.00011 -0.00464 -0.00454 1.14553 D41 -0.99755 0.00009 0.00002 -0.00486 -0.00484 -1.00239 D42 -2.98913 -0.00003 0.00007 -0.00547 -0.00540 -2.99453 D43 -3.00199 0.00003 0.00007 -0.00538 -0.00532 -3.00731 D44 1.13357 0.00001 -0.00002 -0.00560 -0.00562 1.12796 D45 -0.85800 -0.00011 0.00003 -0.00621 -0.00618 -0.86419 D46 -0.99758 0.00006 0.00005 -0.00438 -0.00433 -1.00191 D47 3.13799 0.00004 -0.00004 -0.00460 -0.00463 3.13336 D48 1.14641 -0.00008 0.00001 -0.00521 -0.00520 1.14122 D49 -1.02877 -0.00023 -0.00020 -0.00555 -0.00574 -1.03451 D50 3.08367 -0.00007 -0.00023 -0.00363 -0.00385 3.07981 D51 1.12203 0.00002 -0.00018 -0.00166 -0.00184 1.12020 D52 1.14895 -0.00033 -0.00014 -0.00674 -0.00688 1.14208 D53 -1.02180 -0.00016 -0.00017 -0.00482 -0.00499 -1.02678 D54 -2.98343 -0.00007 -0.00012 -0.00285 -0.00297 -2.98640 D55 3.10698 -0.00021 -0.00017 -0.00604 -0.00621 3.10077 D56 0.93622 -0.00004 -0.00020 -0.00412 -0.00432 0.93191 D57 -1.02541 0.00005 -0.00015 -0.00215 -0.00230 -1.02771 D58 1.10420 -0.00003 0.00007 0.00252 0.00258 1.10678 D59 -1.15538 -0.00008 -0.00001 0.00261 0.00260 -1.15279 D60 3.13357 0.00003 0.00002 0.00345 0.00347 3.13704 D61 -0.86619 -0.00005 0.00026 0.00138 0.00165 -0.86454 D62 -2.98093 0.00005 0.00028 0.00206 0.00234 -2.97859 D63 1.30043 -0.00001 0.00031 0.00188 0.00219 1.30261 D64 1.28082 -0.00006 0.00029 0.00001 0.00030 1.28113 D65 -0.83392 0.00004 0.00031 0.00069 0.00100 -0.83292 D66 -2.83575 -0.00002 0.00034 0.00051 0.00085 -2.83490 D67 -3.02503 -0.00025 0.00024 -0.00288 -0.00264 -3.02767 D68 1.14342 -0.00014 0.00025 -0.00220 -0.00195 1.14147 D69 -0.85841 -0.00020 0.00028 -0.00238 -0.00210 -0.86051 D70 0.77346 0.00026 -0.00019 0.00473 0.00454 0.77799 D71 -1.33404 0.00014 -0.00016 0.00433 0.00418 -1.32986 D72 2.92509 0.00023 -0.00013 0.00468 0.00455 2.92964 D73 2.88529 0.00006 -0.00021 0.00328 0.00307 2.88836 D74 0.77780 -0.00007 -0.00017 0.00288 0.00270 0.78050 D75 -1.24626 0.00002 -0.00015 0.00323 0.00308 -1.24318 D76 -1.37821 -0.00003 -0.00024 0.00230 0.00205 -1.37616 D77 2.79748 -0.00016 -0.00021 0.00190 0.00169 2.79917 D78 0.77343 -0.00007 -0.00018 0.00225 0.00206 0.77549 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.021095 0.001800 NO RMS Displacement 0.004687 0.001200 NO Predicted change in Energy=-1.943855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015699 -0.011384 -0.025928 2 6 0 -0.009765 -0.157627 1.503558 3 6 0 1.355958 -0.036997 2.189254 4 6 0 2.461280 -0.913042 1.556532 5 6 0 2.543927 -0.911410 0.019851 6 6 0 2.932292 0.398217 -0.683568 7 6 0 2.014711 1.599833 -0.430396 8 6 0 0.511361 1.301495 -0.631551 9 1 0 0.294360 1.261523 -1.704960 10 1 0 -0.066656 2.139116 -0.222689 11 1 0 2.306469 2.404461 -1.113920 12 1 0 2.197131 1.983233 0.575459 13 1 0 3.001143 0.193276 -1.753106 14 17 0 4.656049 0.864127 -0.212479 15 16 0 0.928922 -1.450382 -0.705273 16 1 0 3.259653 -1.680121 -0.286780 17 1 0 2.311651 -1.954815 1.861842 18 1 0 3.429512 -0.599331 1.965179 19 1 0 1.239276 -0.325060 3.239569 20 1 0 1.658963 1.011851 2.200375 21 17 0 -1.153815 1.086890 2.246968 22 1 0 -0.472602 -1.115143 1.747687 23 1 0 -1.042858 -0.161556 -0.371756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536473 0.000000 3 C 2.605596 1.532948 0.000000 4 C 3.074507 2.584477 1.545810 0.000000 5 C 2.713637 3.048100 2.623391 1.538903 0.000000 6 C 3.048100 3.707854 3.305654 2.638049 1.536473 7 C 2.623391 3.305654 3.158439 3.234478 2.605596 8 C 1.538903 2.638049 3.234478 3.673427 3.074507 9 H 2.129689 3.521515 4.240053 4.479018 3.571716 10 H 2.160083 2.873707 3.546374 4.344163 4.022397 11 H 3.523138 4.333639 4.216059 4.261586 3.512382 12 H 3.039207 3.211703 2.719051 3.069314 2.967815 13 H 3.482294 4.449108 4.278068 3.531161 2.138400 14 Cl 4.756737 5.075291 4.179826 3.332378 2.769038 15 S 1.850550 2.726038 3.249355 2.784353 1.850550 16 H 3.685194 4.026461 3.529115 2.150258 1.094168 17 H 3.571716 2.957570 2.167619 1.095853 2.129689 18 H 4.022397 3.498118 2.160106 1.096759 2.160083 19 H 3.512382 2.145198 1.095333 2.161395 3.523138 20 H 2.967815 2.153575 1.091796 2.182535 3.039207 21 Cl 2.769038 1.846709 2.750530 4.188716 4.756737 22 H 2.138400 1.091171 2.168182 2.947041 3.482294 23 H 1.094168 2.141050 3.511211 4.069645 3.685194 6 7 8 9 10 6 C 0.000000 7 C 1.532948 0.000000 8 C 2.584477 1.545810 0.000000 9 H 2.957570 2.167619 1.095853 0.000000 10 H 3.498118 2.160106 1.096759 1.760008 0.000000 11 H 2.145198 1.095333 2.161395 2.388350 2.548809 12 H 2.153575 1.091796 2.182535 3.056421 2.405425 13 H 1.091171 2.168182 2.947041 2.910351 3.942063 14 Cl 1.846709 2.750530 4.188716 4.627067 4.891793 15 S 2.726038 3.249355 2.784353 2.959134 3.756136 16 H 2.141050 3.511211 4.069645 4.411061 5.065077 17 H 3.521515 4.240053 4.479018 5.209257 5.173188 18 H 2.873707 3.546374 4.344163 5.173188 4.950662 19 H 4.333639 4.216059 4.261586 5.278113 4.445768 20 H 3.211703 2.719051 3.069314 4.144408 3.181152 21 Cl 5.075291 4.179826 3.332378 4.212534 2.896256 22 H 4.449108 4.278068 3.531161 4.261167 3.825882 23 H 4.026461 3.529115 2.150258 2.364474 2.503653 11 12 13 14 15 11 H 0.000000 12 H 1.744532 0.000000 13 H 2.404261 3.045095 0.000000 14 Cl 2.950551 2.814165 2.358450 0.000000 15 S 4.113933 3.877930 2.844937 4.414892 0.000000 16 H 4.275106 3.910572 2.393022 2.903212 2.379122 17 H 5.278113 4.144408 4.261167 4.212534 2.959134 18 H 4.445768 3.181152 3.825882 2.896256 3.756136 19 H 5.248052 3.652832 5.319741 5.000513 4.113933 20 H 3.652832 1.968136 4.254589 3.850482 3.877930 21 Cl 5.000513 3.850482 5.836336 6.312925 4.414892 22 H 5.319741 4.254589 5.102393 5.836336 2.844937 23 H 4.284068 3.999358 4.288120 5.792662 2.379122 16 17 18 19 20 16 H 0.000000 17 H 2.364474 0.000000 18 H 2.503653 1.760008 0.000000 19 H 4.284068 2.388350 2.548809 0.000000 20 H 3.999358 3.056421 2.405425 1.744532 0.000000 21 Cl 5.792662 4.627067 4.891793 2.950551 2.814165 22 H 4.288120 2.910351 3.942063 2.404261 3.045095 23 H 4.563426 4.411061 5.065077 4.275106 3.910572 21 22 23 21 Cl 0.000000 22 H 2.358450 0.000000 23 H 2.903212 2.393022 0.000000 Stoichiometry C8H12Cl2S Framework group C2[C2(S),X(C8H12Cl2)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983676 -0.934525 0.826919 2 6 0 -0.000000 -1.853927 0.086764 3 6 0 -1.075213 -1.156655 -0.754461 4 6 0 -1.836326 -0.037728 -0.007308 5 6 0 -0.983676 0.934525 0.826919 6 6 0 0.000000 1.853927 0.086764 7 6 0 1.075213 1.156655 -0.754461 8 6 0 1.836326 0.037728 -0.007308 9 1 0 2.557601 0.492717 0.680908 10 1 0 2.416488 -0.536514 -0.739796 11 1 0 1.797196 1.911963 -1.083105 12 1 0 0.618313 0.765558 -1.665671 13 1 0 0.463623 2.508716 0.826330 14 17 0 -0.938749 3.013637 -1.001426 15 16 0 -0.000000 0.000000 2.085323 16 1 0 -1.657527 1.568062 1.411521 17 1 0 -2.557601 -0.492717 0.680908 18 1 0 -2.416488 0.536514 -0.739796 19 1 0 -1.797196 -1.911963 -1.083105 20 1 0 -0.618313 -0.765558 -1.665671 21 17 0 0.938749 -3.013637 -1.001426 22 1 0 -0.463623 -2.508716 0.826330 23 1 0 1.657527 -1.568062 1.411521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1690837 0.4907704 0.4564909 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 102 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 201 basis functions, 428 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 967.7115802860 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 201 RedAO= T EigKep= 3.63D-03 NBF= 102 99 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 102 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/534375/Gau-8608.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000343 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 symmetry-blocked form, NReq=309165774. 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) = -1630.67878414 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000192250 -0.000321361 -0.000074018 2 6 -0.000018321 0.000080528 -0.000075186 3 6 0.000009039 0.000006599 -0.000161645 4 6 0.000104778 -0.000006877 0.000123236 5 6 -0.000321519 -0.000060047 -0.000196803 6 6 0.000027085 -0.000054670 0.000093546 7 6 -0.000053047 -0.000136446 0.000069446 8 6 -0.000056154 0.000150343 -0.000021367 9 1 -0.000020057 -0.000004776 -0.000009612 10 1 0.000016042 -0.000021475 -0.000017600 11 1 0.000046969 -0.000024564 -0.000009105 12 1 -0.000055992 0.000049572 0.000067608 13 1 0.000020860 -0.000012438 -0.000138416 14 17 0.000053918 0.000020179 0.000042198 15 16 0.000109165 0.000322093 0.000228704 16 1 0.000055439 0.000030589 -0.000020621 17 1 0.000012354 -0.000017952 -0.000006526 18 1 -0.000027989 -0.000013774 -0.000007429 19 1 -0.000053295 0.000005899 -0.000004149 20 1 0.000088900 0.000047523 0.000001334 21 17 -0.000025274 0.000064335 0.000017811 22 1 -0.000064256 -0.000115601 0.000047501 23 1 -0.000040896 0.000012321 0.000051090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322093 RMS 0.000099056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209879 RMS 0.000047605 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -2.24D-05 DEPred=-1.94D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 1.3481D+00 1.0871D-01 Trust test= 1.15D+00 RLast= 3.62D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 1 1 -1 0 1 0 0 1 0 Eigenvalues --- 0.00404 0.00521 0.00725 0.00878 0.01994 Eigenvalues --- 0.02206 0.02922 0.03587 0.03678 0.03719 Eigenvalues --- 0.04006 0.04077 0.04569 0.04595 0.04768 Eigenvalues --- 0.04961 0.05045 0.05270 0.05718 0.05764 Eigenvalues --- 0.05999 0.07025 0.07465 0.07949 0.08336 Eigenvalues --- 0.08361 0.08535 0.08581 0.08894 0.08950 Eigenvalues --- 0.09247 0.09771 0.10473 0.11675 0.13742 Eigenvalues --- 0.15238 0.16019 0.17880 0.18826 0.20093 Eigenvalues --- 0.22235 0.22501 0.22920 0.25944 0.26234 Eigenvalues --- 0.26296 0.27894 0.28185 0.28210 0.28273 Eigenvalues --- 0.31962 0.33753 0.33800 0.34223 0.34265 Eigenvalues --- 0.34270 0.34309 0.34368 0.34406 0.34490 Eigenvalues --- 0.36329 0.47404 10.65036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 RFO step: Lambda=-3.41074895D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34084 -0.29992 -0.04091 Iteration 1 RMS(Cart)= 0.00211475 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 ClnCor: largest displacement from symmetrization is 1.55D-11 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90351 -0.00010 0.00074 -0.00076 -0.00002 2.90350 R2 2.90811 0.00003 0.00047 -0.00034 0.00013 2.90823 R3 3.49703 -0.00021 -0.00097 -0.00040 -0.00136 3.49567 R4 2.06768 0.00002 0.00004 0.00004 0.00007 2.06775 R5 2.89685 0.00001 0.00083 -0.00052 0.00031 2.89716 R6 3.48977 0.00007 -0.00011 0.00034 0.00023 3.49000 R7 2.06201 0.00014 0.00031 0.00001 0.00032 2.06233 R8 2.92116 -0.00000 -0.00018 0.00007 -0.00011 2.92105 R9 2.06988 0.00000 0.00004 -0.00003 0.00001 2.06989 R10 2.06320 0.00007 0.00011 0.00003 0.00014 2.06333 R11 2.90811 0.00003 0.00047 -0.00034 0.00013 2.90823 R12 2.07086 0.00001 0.00004 0.00000 0.00005 2.07091 R13 2.07257 -0.00003 -0.00020 0.00006 -0.00014 2.07244 R14 2.90351 -0.00010 0.00074 -0.00076 -0.00002 2.90350 R15 3.49703 -0.00021 -0.00097 -0.00040 -0.00136 3.49567 R16 2.06768 0.00002 0.00004 0.00004 0.00007 2.06775 R17 2.89685 0.00001 0.00083 -0.00052 0.00031 2.89716 R18 2.06201 0.00014 0.00031 0.00001 0.00032 2.06233 R19 3.48977 0.00007 -0.00011 0.00034 0.00023 3.49000 R20 2.92116 -0.00000 -0.00018 0.00007 -0.00011 2.92105 R21 2.06988 0.00000 0.00004 -0.00003 0.00001 2.06989 R22 2.06320 0.00007 0.00011 0.00003 0.00014 2.06333 R23 2.07086 0.00001 0.00004 0.00000 0.00005 2.07091 R24 2.07257 -0.00003 -0.00020 0.00006 -0.00014 2.07244 A1 2.06194 -0.00009 0.00025 -0.00059 -0.00034 2.06160 A2 1.86445 0.00005 0.00054 0.00021 0.00074 1.86519 A3 1.88093 -0.00001 -0.00063 0.00006 -0.00057 1.88036 A4 1.92208 0.00002 -0.00059 0.00022 -0.00037 1.92171 A5 1.89043 0.00002 0.00029 -0.00011 0.00017 1.89060 A6 1.83013 0.00002 0.00013 0.00032 0.00045 1.83058 A7 2.02776 -0.00004 0.00019 0.00001 0.00019 2.02795 A8 1.91154 -0.00002 0.00077 -0.00082 -0.00006 1.91149 A9 1.88031 0.00005 -0.00007 0.00032 0.00025 1.88056 A10 1.89529 0.00004 0.00047 -0.00064 -0.00017 1.89512 A11 1.92503 -0.00003 -0.00046 0.00032 -0.00013 1.92490 A12 1.81164 0.00000 -0.00103 0.00091 -0.00012 1.81153 A13 1.99255 0.00003 0.00070 -0.00015 0.00055 1.99310 A14 1.88948 -0.00007 -0.00069 -0.00012 -0.00080 1.88868 A15 1.90435 0.00007 0.00070 0.00008 0.00078 1.90514 A16 1.89612 0.00002 -0.00021 0.00035 0.00015 1.89627 A17 1.92853 -0.00005 -0.00052 -0.00007 -0.00059 1.92794 A18 1.84673 0.00001 -0.00005 -0.00010 -0.00015 1.84657 A19 2.03367 -0.00008 -0.00076 -0.00036 -0.00113 2.03255 A20 1.90401 0.00003 -0.00026 0.00070 0.00045 1.90446 A21 1.89298 0.00003 0.00027 -0.00015 0.00013 1.89311 A22 1.86141 0.00002 0.00054 -0.00024 0.00030 1.86172 A23 1.90111 0.00001 0.00043 -0.00017 0.00027 1.90138 A24 1.86362 -0.00001 -0.00019 0.00027 0.00007 1.86369 A25 2.06194 -0.00009 0.00025 -0.00059 -0.00034 2.06160 A26 1.92208 0.00002 -0.00059 0.00022 -0.00037 1.92171 A27 1.89043 0.00002 0.00029 -0.00011 0.00017 1.89060 A28 1.86445 0.00005 0.00054 0.00021 0.00074 1.86519 A29 1.88093 -0.00001 -0.00063 0.00006 -0.00057 1.88036 A30 1.83013 0.00002 0.00013 0.00032 0.00045 1.83058 A31 2.02776 -0.00004 0.00019 0.00001 0.00019 2.02795 A32 1.88031 0.00005 -0.00007 0.00032 0.00025 1.88056 A33 1.91154 -0.00002 0.00077 -0.00082 -0.00006 1.91149 A34 1.92503 -0.00003 -0.00046 0.00032 -0.00013 1.92490 A35 1.89529 0.00004 0.00047 -0.00064 -0.00017 1.89512 A36 1.81164 0.00000 -0.00103 0.00091 -0.00012 1.81153 A37 1.99255 0.00003 0.00070 -0.00015 0.00055 1.99310 A38 1.88948 -0.00007 -0.00069 -0.00012 -0.00080 1.88868 A39 1.90435 0.00007 0.00070 0.00008 0.00078 1.90514 A40 1.89612 0.00002 -0.00021 0.00035 0.00015 1.89627 A41 1.92853 -0.00005 -0.00052 -0.00007 -0.00059 1.92794 A42 1.84673 0.00001 -0.00005 -0.00010 -0.00015 1.84657 A43 2.03367 -0.00008 -0.00076 -0.00036 -0.00113 2.03255 A44 1.86141 0.00002 0.00054 -0.00024 0.00030 1.86172 A45 1.90111 0.00001 0.00043 -0.00017 0.00027 1.90138 A46 1.90401 0.00003 -0.00026 0.00070 0.00045 1.90446 A47 1.89298 0.00003 0.00027 -0.00015 0.00013 1.89311 A48 1.86362 -0.00001 -0.00019 0.00027 0.00007 1.86369 A49 1.64602 0.00008 0.00080 -0.00008 0.00072 1.64674 D1 -1.03451 -0.00006 -0.00272 0.00014 -0.00258 -1.03709 D2 1.12020 -0.00005 -0.00132 -0.00138 -0.00270 1.11749 D3 3.07981 -0.00003 -0.00219 -0.00056 -0.00274 3.07707 D4 1.14208 -0.00006 -0.00287 0.00019 -0.00268 1.13940 D5 -2.98640 -0.00006 -0.00147 -0.00134 -0.00281 -2.98921 D6 -1.02678 -0.00004 -0.00233 -0.00051 -0.00284 -1.02963 D7 3.10077 -0.00002 -0.00276 0.00068 -0.00208 3.09869 D8 -1.02771 -0.00001 -0.00136 -0.00085 -0.00221 -1.02992 D9 0.93191 0.00001 -0.00222 -0.00002 -0.00224 0.92966 D10 1.14553 0.00002 -0.00114 -0.00025 -0.00139 1.14413 D11 -3.00731 0.00003 -0.00156 0.00024 -0.00132 -3.00864 D12 -1.00191 0.00003 -0.00130 0.00034 -0.00095 -1.00286 D13 -1.00239 0.00001 -0.00156 -0.00027 -0.00184 -1.00423 D14 1.12796 0.00002 -0.00198 0.00022 -0.00177 1.12619 D15 3.13336 0.00002 -0.00172 0.00032 -0.00140 3.13196 D16 -2.99453 -0.00004 -0.00156 -0.00071 -0.00227 -2.99680 D17 -0.86419 -0.00003 -0.00198 -0.00022 -0.00220 -0.86638 D18 1.14122 -0.00003 -0.00172 -0.00011 -0.00183 1.13939 D19 -1.15279 0.00004 0.00083 0.00030 0.00113 -1.15166 D20 1.10678 -0.00003 0.00113 -0.00014 0.00099 1.10777 D21 3.13704 0.00001 0.00125 -0.00000 0.00126 3.13829 D22 -0.86454 -0.00004 0.00155 -0.00058 0.00098 -0.86356 D23 -2.97859 -0.00002 0.00185 -0.00084 0.00101 -2.97758 D24 1.30261 -0.00003 0.00192 -0.00071 0.00121 1.30383 D25 -3.02767 -0.00001 0.00001 0.00104 0.00105 -3.02662 D26 1.14147 -0.00000 0.00031 0.00077 0.00108 1.14255 D27 -0.86051 -0.00001 0.00037 0.00091 0.00128 -0.85923 D28 1.28113 -0.00002 0.00122 0.00013 0.00135 1.28248 D29 -0.83292 -0.00001 0.00152 -0.00014 0.00138 -0.83154 D30 -2.83490 -0.00001 0.00158 0.00000 0.00159 -2.83332 D31 0.77799 0.00006 0.00080 0.00053 0.00134 0.77933 D32 -1.32986 0.00006 0.00082 0.00055 0.00137 -1.32849 D33 2.92964 0.00005 0.00104 -0.00007 0.00098 2.93062 D34 2.88836 -0.00000 0.00024 0.00054 0.00078 2.88913 D35 0.78050 -0.00000 0.00026 0.00056 0.00081 0.78132 D36 -1.24318 -0.00002 0.00048 -0.00006 0.00042 -1.24276 D37 -1.37616 -0.00001 -0.00024 0.00059 0.00035 -1.37581 D38 2.79917 -0.00001 -0.00022 0.00060 0.00039 2.79956 D39 0.77549 -0.00003 0.00000 -0.00001 -0.00001 0.77548 D40 1.14553 0.00002 -0.00114 -0.00025 -0.00139 1.14413 D41 -1.00239 0.00001 -0.00156 -0.00027 -0.00184 -1.00423 D42 -2.99453 -0.00004 -0.00156 -0.00071 -0.00227 -2.99680 D43 -3.00731 0.00003 -0.00156 0.00024 -0.00132 -3.00864 D44 1.12796 0.00002 -0.00198 0.00022 -0.00177 1.12619 D45 -0.86419 -0.00003 -0.00198 -0.00022 -0.00220 -0.86638 D46 -1.00191 0.00003 -0.00130 0.00034 -0.00095 -1.00286 D47 3.13336 0.00002 -0.00172 0.00032 -0.00140 3.13196 D48 1.14122 -0.00003 -0.00172 -0.00011 -0.00183 1.13939 D49 -1.03451 -0.00006 -0.00272 0.00014 -0.00258 -1.03709 D50 3.07981 -0.00003 -0.00219 -0.00056 -0.00274 3.07707 D51 1.12020 -0.00005 -0.00132 -0.00138 -0.00270 1.11749 D52 1.14208 -0.00006 -0.00287 0.00019 -0.00268 1.13940 D53 -1.02678 -0.00004 -0.00233 -0.00051 -0.00284 -1.02963 D54 -2.98640 -0.00006 -0.00147 -0.00134 -0.00281 -2.98921 D55 3.10077 -0.00002 -0.00276 0.00068 -0.00208 3.09869 D56 0.93191 0.00001 -0.00222 -0.00002 -0.00224 0.92966 D57 -1.02771 -0.00001 -0.00136 -0.00085 -0.00221 -1.02992 D58 1.10678 -0.00003 0.00113 -0.00014 0.00099 1.10777 D59 -1.15279 0.00004 0.00083 0.00030 0.00113 -1.15166 D60 3.13704 0.00001 0.00125 -0.00000 0.00126 3.13829 D61 -0.86454 -0.00004 0.00155 -0.00058 0.00098 -0.86356 D62 -2.97859 -0.00002 0.00185 -0.00084 0.00101 -2.97758 D63 1.30261 -0.00003 0.00192 -0.00071 0.00121 1.30383 D64 1.28113 -0.00002 0.00122 0.00013 0.00135 1.28248 D65 -0.83292 -0.00001 0.00152 -0.00014 0.00138 -0.83154 D66 -2.83490 -0.00001 0.00158 0.00000 0.00159 -2.83332 D67 -3.02767 -0.00001 0.00001 0.00104 0.00105 -3.02662 D68 1.14147 -0.00000 0.00031 0.00077 0.00108 1.14255 D69 -0.86051 -0.00001 0.00037 0.00091 0.00128 -0.85923 D70 0.77799 0.00006 0.00080 0.00053 0.00134 0.77933 D71 -1.32986 0.00006 0.00082 0.00055 0.00137 -1.32849 D72 2.92964 0.00005 0.00104 -0.00007 0.00098 2.93062 D73 2.88836 -0.00000 0.00024 0.00054 0.00078 2.88913 D74 0.78050 -0.00000 0.00026 0.00056 0.00081 0.78132 D75 -1.24318 -0.00002 0.00048 -0.00006 0.00042 -1.24276 D76 -1.37616 -0.00001 -0.00024 0.00059 0.00035 -1.37581 D77 2.79917 -0.00001 -0.00022 0.00060 0.00039 2.79956 D78 0.77549 -0.00003 0.00000 -0.00001 -0.00001 0.77548 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.010099 0.001800 NO RMS Displacement 0.002115 0.001200 NO Predicted change in Energy=-1.704729D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015815 -0.011950 -0.025944 2 6 0 -0.009045 -0.156327 1.503707 3 6 0 1.357414 -0.037431 2.188606 4 6 0 2.461602 -0.914957 1.556097 5 6 0 2.543784 -0.911606 0.019326 6 6 0 2.932263 0.398956 -0.682269 7 6 0 2.013088 1.599772 -0.430099 8 6 0 0.510154 1.300798 -0.632971 9 1 0 0.294172 1.259401 -1.706557 10 1 0 -0.068748 2.138438 -0.225596 11 1 0 2.305533 2.404239 -1.113528 12 1 0 2.193453 1.984020 0.575882 13 1 0 3.003672 0.195130 -1.752024 14 17 0 4.654670 0.866225 -0.207135 15 16 0 0.929053 -1.449996 -0.704999 16 1 0 3.259912 -1.679500 -0.288546 17 1 0 2.310449 -1.956794 1.860528 18 1 0 3.430159 -0.602916 1.965060 19 1 0 1.240104 -0.325160 3.238948 20 1 0 1.662574 1.010866 2.199812 21 17 0 -1.150165 1.091494 2.246382 22 1 0 -0.473674 -1.112699 1.749657 23 1 0 -1.043346 -0.162850 -0.370467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536465 0.000000 3 C 2.605885 1.533112 0.000000 4 C 3.075040 2.585026 1.545753 0.000000 5 C 2.713480 3.048076 2.622486 1.538971 0.000000 6 C 3.048076 3.706497 3.303408 2.637835 1.536465 7 C 2.622486 3.303408 3.157207 3.235738 2.605885 8 C 1.538971 2.637835 3.235738 3.675559 3.075040 9 H 2.129997 3.521651 4.240820 4.480011 3.571092 10 H 2.160286 2.874022 3.549185 4.347450 4.023441 11 H 3.522708 4.331707 4.214828 4.262431 3.512115 12 H 3.037590 3.208261 2.717739 3.071936 2.969366 13 H 3.484183 4.449693 4.277010 3.531260 2.138700 14 Cl 4.755781 5.071768 4.174694 3.330337 2.769081 15 S 1.849828 2.726167 3.248351 2.783438 1.849828 16 H 3.685115 4.027196 3.528764 2.150473 1.094206 17 H 3.571092 2.957880 2.167918 1.095878 2.129997 18 H 4.023441 3.498630 2.160098 1.096687 2.160286 19 H 3.512115 2.144746 1.095339 2.161459 3.522708 20 H 2.969366 2.154347 1.091868 2.182111 3.037590 21 Cl 2.769081 1.846829 2.750593 4.188938 4.755781 22 H 2.138700 1.091338 2.168354 2.948289 3.484183 23 H 1.094206 2.140643 3.511158 4.069641 3.685115 6 7 8 9 10 6 C 0.000000 7 C 1.533112 0.000000 8 C 2.585026 1.545753 0.000000 9 H 2.957880 2.167918 1.095878 0.000000 10 H 3.498630 2.160098 1.096687 1.760017 0.000000 11 H 2.144746 1.095339 2.161459 2.389124 2.548781 12 H 2.154347 1.091868 2.182111 3.056446 2.404945 13 H 1.091338 2.168354 2.948289 2.911379 3.942865 14 Cl 1.846829 2.750593 4.188938 4.627829 4.891783 15 S 2.726167 3.248351 2.783438 2.957537 3.755301 16 H 2.140643 3.511158 4.069641 4.409480 5.065629 17 H 3.521651 4.240820 4.480011 5.208971 5.175270 18 H 2.874022 3.549185 4.347450 5.175270 4.955436 19 H 4.331707 4.214828 4.262431 5.278602 4.448087 20 H 3.208261 2.717739 3.071936 4.146567 3.186142 21 Cl 5.071768 4.174694 3.330337 4.211892 2.894172 22 H 4.449693 4.277010 3.531260 4.261673 3.825635 23 H 4.027196 3.528764 2.150473 2.365774 2.503349 11 12 13 14 15 11 H 0.000000 12 H 1.744492 0.000000 13 H 2.403172 3.045607 0.000000 14 Cl 2.950505 2.814280 2.358568 0.000000 15 S 4.112994 3.877089 2.847234 4.415084 0.000000 16 H 4.274151 3.912282 2.392000 2.903910 2.378868 17 H 5.278602 4.146567 4.261673 4.211892 2.957537 18 H 4.448087 3.186142 3.825635 2.894172 3.755301 19 H 5.246790 3.651453 5.318898 4.995413 4.112994 20 H 3.651453 1.966218 4.252173 3.842780 3.877089 21 Cl 4.995413 3.842780 5.834816 6.306077 4.415084 22 H 5.318898 4.252173 5.105302 5.834816 2.847234 23 H 4.284516 3.997685 4.291293 5.792500 2.378868 16 17 18 19 20 16 H 0.000000 17 H 2.365774 0.000000 18 H 2.503349 1.760017 0.000000 19 H 4.284516 2.389124 2.548781 0.000000 20 H 3.997685 3.056446 2.404945 1.744492 0.000000 21 Cl 5.792500 4.627829 4.891783 2.950505 2.814280 22 H 4.291293 2.911379 3.942865 2.403172 3.045607 23 H 4.563438 4.409480 5.065629 4.274151 3.912282 21 22 23 21 Cl 0.000000 22 H 2.358568 0.000000 23 H 2.903910 2.392000 0.000000 Stoichiometry C8H12Cl2S Framework group C2[C2(S),X(C8H12Cl2)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983258 -0.934851 0.828606 2 6 0 -0.000000 -1.853249 0.086668 3 6 0 -1.076078 -1.155009 -0.752945 4 6 0 -1.837403 -0.037207 -0.004445 5 6 0 -0.983258 0.934851 0.828606 6 6 0 0.000000 1.853249 0.086668 7 6 0 1.076078 1.155009 -0.752945 8 6 0 1.837403 0.037207 -0.004445 9 1 0 2.557443 0.492779 0.684718 10 1 0 2.418837 -0.536951 -0.735882 11 1 0 1.797654 1.910666 -1.081699 12 1 0 0.620674 0.762408 -1.664344 13 1 0 0.463125 2.510287 0.824797 14 17 0 -0.939370 3.009856 -1.004488 15 16 0 0.000000 0.000000 2.086032 16 1 0 -1.656012 1.569671 1.413151 17 1 0 -2.557443 -0.492779 0.684718 18 1 0 -2.418837 0.536951 -0.735882 19 1 0 -1.797654 -1.910666 -1.081699 20 1 0 -0.620674 -0.762408 -1.664344 21 17 0 0.939370 -3.009856 -1.004488 22 1 0 -0.463125 -2.510287 0.824797 23 1 0 1.656012 -1.569671 1.413151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1673964 0.4914874 0.4569372 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 102 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 201 basis functions, 428 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 967.8539419573 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 201 RedAO= T EigKep= 3.63D-03 NBF= 102 99 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 102 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/534375/Gau-8608.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000104 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=309165774. 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) = -1630.67878584 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000034101 -0.000090227 -0.000035109 2 6 0.000050052 0.000060713 -0.000040305 3 6 0.000000319 -0.000006475 0.000011358 4 6 0.000017966 -0.000000770 0.000043643 5 6 -0.000077475 -0.000037747 -0.000055760 6 6 -0.000029513 -0.000000112 0.000083335 7 6 0.000000392 0.000008572 -0.000009869 8 6 -0.000002765 0.000045621 -0.000011796 9 1 -0.000011346 -0.000020804 0.000009967 10 1 0.000017390 0.000004204 0.000003053 11 1 0.000014560 0.000011802 0.000000365 12 1 -0.000004929 -0.000011318 -0.000001856 13 1 -0.000020510 -0.000007807 -0.000030260 14 17 0.000023092 0.000005365 0.000004712 15 16 0.000018316 0.000054042 0.000038373 16 1 0.000007808 -0.000010065 0.000003563 17 1 0.000003989 -0.000000903 -0.000025380 18 1 -0.000012255 0.000010948 0.000007706 19 1 -0.000007445 0.000009193 0.000014543 20 1 -0.000001061 -0.000006355 -0.000010693 21 17 -0.000016169 0.000015063 0.000009793 22 1 0.000005335 -0.000036966 -0.000001531 23 1 -0.000009855 0.000004026 -0.000007851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090227 RMS 0.000027856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053312 RMS 0.000012754 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -1.70D-06 DEPred=-1.70D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 1.3481D+00 4.5799D-02 Trust test= 9.97D-01 RLast= 1.53D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 1 1 1 -1 0 1 0 0 1 0 Eigenvalues --- 0.00404 0.00532 0.00781 0.00879 0.01993 Eigenvalues --- 0.02205 0.02806 0.03588 0.03680 0.03717 Eigenvalues --- 0.04003 0.04079 0.04552 0.04595 0.04796 Eigenvalues --- 0.04990 0.05047 0.05269 0.05718 0.05760 Eigenvalues --- 0.06079 0.07019 0.07465 0.07942 0.08334 Eigenvalues --- 0.08367 0.08536 0.08587 0.08883 0.08962 Eigenvalues --- 0.09094 0.09770 0.10131 0.11673 0.13749 Eigenvalues --- 0.15239 0.16593 0.17921 0.18512 0.20091 Eigenvalues --- 0.22138 0.22235 0.22809 0.25945 0.25952 Eigenvalues --- 0.26295 0.27877 0.28196 0.28210 0.28273 Eigenvalues --- 0.31235 0.33753 0.33787 0.34223 0.34270 Eigenvalues --- 0.34274 0.34309 0.34377 0.34406 0.34479 Eigenvalues --- 0.36290 0.47037 10.65036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 RFO step: Lambda=-1.77116683D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91952 0.11923 -0.04301 0.00426 Iteration 1 RMS(Cart)= 0.00015298 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 1.21D-11 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90350 -0.00001 0.00008 -0.00009 -0.00001 2.90348 R2 2.90823 0.00002 0.00003 0.00006 0.00009 2.90832 R3 3.49567 -0.00005 0.00003 -0.00031 -0.00028 3.49539 R4 2.06775 0.00001 0.00000 0.00003 0.00003 2.06778 R5 2.89716 -0.00001 0.00007 -0.00007 -0.00001 2.89715 R6 3.49000 0.00002 -0.00007 0.00013 0.00006 3.49006 R7 2.06233 0.00003 -0.00000 0.00008 0.00008 2.06241 R8 2.92105 -0.00001 -0.00002 -0.00000 -0.00002 2.92103 R9 2.06989 0.00001 0.00000 0.00002 0.00003 2.06992 R10 2.06333 -0.00001 0.00000 -0.00002 -0.00001 2.06332 R11 2.90823 0.00002 0.00003 0.00006 0.00009 2.90832 R12 2.07091 -0.00001 0.00000 -0.00002 -0.00002 2.07089 R13 2.07244 -0.00000 -0.00001 -0.00001 -0.00002 2.07242 R14 2.90350 -0.00001 0.00008 -0.00009 -0.00001 2.90348 R15 3.49567 -0.00005 0.00003 -0.00031 -0.00028 3.49539 R16 2.06775 0.00001 0.00000 0.00003 0.00003 2.06778 R17 2.89716 -0.00001 0.00007 -0.00007 -0.00001 2.89715 R18 2.06233 0.00003 -0.00000 0.00008 0.00008 2.06241 R19 3.49000 0.00002 -0.00007 0.00013 0.00006 3.49006 R20 2.92105 -0.00001 -0.00002 -0.00000 -0.00002 2.92103 R21 2.06989 0.00001 0.00000 0.00002 0.00003 2.06992 R22 2.06333 -0.00001 0.00000 -0.00002 -0.00001 2.06332 R23 2.07091 -0.00001 0.00000 -0.00002 -0.00002 2.07089 R24 2.07244 -0.00000 -0.00001 -0.00001 -0.00002 2.07242 A1 2.06160 -0.00003 0.00002 -0.00013 -0.00011 2.06149 A2 1.86519 0.00000 -0.00003 0.00001 -0.00002 1.86517 A3 1.88036 0.00001 0.00000 -0.00000 -0.00000 1.88036 A4 1.92171 0.00002 -0.00004 0.00017 0.00013 1.92184 A5 1.89060 -0.00000 0.00004 -0.00006 -0.00002 1.89058 A6 1.83058 -0.00001 0.00000 0.00004 0.00004 1.83062 A7 2.02795 0.00003 -0.00005 0.00020 0.00016 2.02811 A8 1.91149 -0.00001 0.00010 -0.00001 0.00008 1.91157 A9 1.88056 -0.00001 -0.00002 -0.00010 -0.00012 1.88044 A10 1.89512 -0.00001 0.00008 -0.00002 0.00006 1.89518 A11 1.92490 -0.00002 -0.00003 -0.00018 -0.00021 1.92468 A12 1.81153 0.00001 -0.00008 0.00010 0.00002 1.81155 A13 1.99310 -0.00002 0.00000 -0.00007 -0.00006 1.99303 A14 1.88868 0.00001 0.00000 0.00001 0.00002 1.88870 A15 1.90514 0.00000 0.00001 0.00000 0.00001 1.90515 A16 1.89627 0.00001 -0.00002 0.00016 0.00014 1.89641 A17 1.92794 0.00001 -0.00002 -0.00007 -0.00009 1.92785 A18 1.84657 -0.00000 0.00002 -0.00003 -0.00001 1.84657 A19 2.03255 -0.00001 -0.00002 -0.00014 -0.00016 2.03239 A20 1.90446 0.00002 -0.00004 0.00022 0.00018 1.90464 A21 1.89311 -0.00001 0.00001 -0.00007 -0.00006 1.89305 A22 1.86172 -0.00002 0.00006 -0.00017 -0.00012 1.86160 A23 1.90138 0.00002 0.00001 0.00009 0.00010 1.90148 A24 1.86369 0.00000 -0.00002 0.00010 0.00009 1.86377 A25 2.06160 -0.00003 0.00002 -0.00013 -0.00011 2.06149 A26 1.92171 0.00002 -0.00004 0.00017 0.00013 1.92184 A27 1.89060 -0.00000 0.00004 -0.00006 -0.00002 1.89058 A28 1.86519 0.00000 -0.00003 0.00001 -0.00002 1.86517 A29 1.88036 0.00001 0.00000 -0.00000 -0.00000 1.88036 A30 1.83058 -0.00001 0.00000 0.00004 0.00004 1.83062 A31 2.02795 0.00003 -0.00005 0.00020 0.00016 2.02811 A32 1.88056 -0.00001 -0.00002 -0.00010 -0.00012 1.88044 A33 1.91149 -0.00001 0.00010 -0.00001 0.00008 1.91157 A34 1.92490 -0.00002 -0.00003 -0.00018 -0.00021 1.92468 A35 1.89512 -0.00001 0.00008 -0.00002 0.00006 1.89518 A36 1.81153 0.00001 -0.00008 0.00010 0.00002 1.81155 A37 1.99310 -0.00002 0.00000 -0.00007 -0.00006 1.99303 A38 1.88868 0.00001 0.00000 0.00001 0.00002 1.88870 A39 1.90514 0.00000 0.00001 0.00000 0.00001 1.90515 A40 1.89627 0.00001 -0.00002 0.00016 0.00014 1.89641 A41 1.92794 0.00001 -0.00002 -0.00007 -0.00009 1.92785 A42 1.84657 -0.00000 0.00002 -0.00003 -0.00001 1.84657 A43 2.03255 -0.00001 -0.00002 -0.00014 -0.00016 2.03239 A44 1.86172 -0.00002 0.00006 -0.00017 -0.00012 1.86160 A45 1.90138 0.00002 0.00001 0.00009 0.00010 1.90148 A46 1.90446 0.00002 -0.00004 0.00022 0.00018 1.90464 A47 1.89311 -0.00001 0.00001 -0.00007 -0.00006 1.89305 A48 1.86369 0.00000 -0.00002 0.00010 0.00009 1.86377 A49 1.64674 0.00000 0.00005 -0.00001 0.00004 1.64678 D1 -1.03709 -0.00001 0.00006 -0.00022 -0.00016 -1.03724 D2 1.11749 -0.00000 0.00022 -0.00012 0.00010 1.11760 D3 3.07707 -0.00000 0.00016 -0.00006 0.00011 3.07718 D4 1.13940 -0.00000 0.00000 -0.00009 -0.00008 1.13932 D5 -2.98921 0.00000 0.00016 0.00002 0.00018 -2.98903 D6 -1.02963 0.00001 0.00010 0.00008 0.00018 -1.02945 D7 3.09869 -0.00000 -0.00001 -0.00004 -0.00005 3.09865 D8 -1.02992 0.00001 0.00015 0.00007 0.00022 -1.02970 D9 0.92966 0.00001 0.00009 0.00013 0.00022 0.92988 D10 1.14413 -0.00000 -0.00011 0.00005 -0.00006 1.14407 D11 -3.00864 0.00000 -0.00013 0.00010 -0.00003 -3.00867 D12 -1.00286 0.00000 -0.00011 0.00017 0.00006 -1.00280 D13 -1.00423 -0.00000 -0.00005 -0.00001 -0.00006 -1.00428 D14 1.12619 0.00000 -0.00007 0.00004 -0.00003 1.12616 D15 3.13196 0.00001 -0.00005 0.00012 0.00006 3.13203 D16 -2.99680 -0.00001 -0.00006 -0.00011 -0.00016 -2.99696 D17 -0.86638 0.00000 -0.00008 -0.00005 -0.00013 -0.86651 D18 1.13939 0.00000 -0.00006 0.00002 -0.00004 1.13935 D19 -1.15166 0.00002 0.00002 0.00013 0.00015 -1.15152 D20 1.10777 0.00000 -0.00001 0.00009 0.00008 1.10785 D21 3.13829 0.00001 0.00003 0.00011 0.00014 3.13843 D22 -0.86356 0.00000 -0.00012 0.00011 -0.00001 -0.86357 D23 -2.97758 -0.00000 -0.00010 -0.00006 -0.00016 -2.97774 D24 1.30383 -0.00000 -0.00013 -0.00004 -0.00017 1.30366 D25 -3.02662 -0.00000 -0.00028 -0.00000 -0.00028 -3.02690 D26 1.14255 -0.00001 -0.00026 -0.00017 -0.00044 1.14211 D27 -0.85923 -0.00001 -0.00030 -0.00015 -0.00044 -0.85967 D28 1.28248 -0.00000 -0.00021 -0.00002 -0.00023 1.28225 D29 -0.83154 -0.00001 -0.00020 -0.00019 -0.00038 -0.83192 D30 -2.83332 -0.00001 -0.00023 -0.00016 -0.00039 -2.83370 D31 0.77933 -0.00001 0.00015 -0.00018 -0.00004 0.77929 D32 -1.32849 0.00000 0.00011 -0.00003 0.00009 -1.32840 D33 2.93062 -0.00001 0.00015 -0.00023 -0.00008 2.93054 D34 2.88913 -0.00001 0.00014 -0.00010 0.00005 2.88918 D35 0.78132 0.00001 0.00011 0.00006 0.00017 0.78149 D36 -1.24276 -0.00000 0.00014 -0.00014 0.00001 -1.24276 D37 -1.37581 -0.00000 0.00015 -0.00008 0.00007 -1.37574 D38 2.79956 0.00001 0.00012 0.00008 0.00020 2.79976 D39 0.77548 0.00000 0.00015 -0.00012 0.00003 0.77551 D40 1.14413 -0.00000 -0.00011 0.00005 -0.00006 1.14407 D41 -1.00423 -0.00000 -0.00005 -0.00001 -0.00006 -1.00428 D42 -2.99680 -0.00001 -0.00006 -0.00011 -0.00016 -2.99696 D43 -3.00864 0.00000 -0.00013 0.00010 -0.00003 -3.00867 D44 1.12619 0.00000 -0.00007 0.00004 -0.00003 1.12616 D45 -0.86638 0.00000 -0.00008 -0.00005 -0.00013 -0.86651 D46 -1.00286 0.00000 -0.00011 0.00017 0.00006 -1.00280 D47 3.13196 0.00001 -0.00005 0.00012 0.00006 3.13203 D48 1.13939 0.00000 -0.00006 0.00002 -0.00004 1.13935 D49 -1.03709 -0.00001 0.00006 -0.00022 -0.00016 -1.03724 D50 3.07707 -0.00000 0.00016 -0.00006 0.00011 3.07718 D51 1.11749 -0.00000 0.00022 -0.00012 0.00010 1.11760 D52 1.13940 -0.00000 0.00000 -0.00009 -0.00008 1.13932 D53 -1.02963 0.00001 0.00010 0.00008 0.00018 -1.02945 D54 -2.98921 0.00000 0.00016 0.00002 0.00018 -2.98903 D55 3.09869 -0.00000 -0.00001 -0.00004 -0.00005 3.09865 D56 0.92966 0.00001 0.00009 0.00013 0.00022 0.92988 D57 -1.02992 0.00001 0.00015 0.00007 0.00022 -1.02970 D58 1.10777 0.00000 -0.00001 0.00009 0.00008 1.10785 D59 -1.15166 0.00002 0.00002 0.00013 0.00015 -1.15152 D60 3.13829 0.00001 0.00003 0.00011 0.00014 3.13843 D61 -0.86356 0.00000 -0.00012 0.00011 -0.00001 -0.86357 D62 -2.97758 -0.00000 -0.00010 -0.00006 -0.00016 -2.97774 D63 1.30383 -0.00000 -0.00013 -0.00004 -0.00017 1.30366 D64 1.28248 -0.00000 -0.00021 -0.00002 -0.00023 1.28225 D65 -0.83154 -0.00001 -0.00020 -0.00019 -0.00038 -0.83192 D66 -2.83332 -0.00001 -0.00023 -0.00016 -0.00039 -2.83370 D67 -3.02662 -0.00000 -0.00028 -0.00000 -0.00028 -3.02690 D68 1.14255 -0.00001 -0.00026 -0.00017 -0.00044 1.14211 D69 -0.85923 -0.00001 -0.00030 -0.00015 -0.00044 -0.85967 D70 0.77933 -0.00001 0.00015 -0.00018 -0.00004 0.77929 D71 -1.32849 0.00000 0.00011 -0.00003 0.00009 -1.32840 D72 2.93062 -0.00001 0.00015 -0.00023 -0.00008 2.93054 D73 2.88913 -0.00001 0.00014 -0.00010 0.00005 2.88918 D74 0.78132 0.00001 0.00011 0.00006 0.00017 0.78149 D75 -1.24276 -0.00000 0.00014 -0.00014 0.00001 -1.24276 D76 -1.37581 -0.00000 0.00015 -0.00008 0.00007 -1.37574 D77 2.79956 0.00001 0.00012 0.00008 0.00020 2.79976 D78 0.77548 0.00000 0.00015 -0.00012 0.00003 0.77551 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000659 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-8.809735D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5365 -DE/DX = 0.0 ! ! R2 R(1,8) 1.539 -DE/DX = 0.0 ! ! R3 R(1,15) 1.8498 -DE/DX = -0.0001 ! ! R4 R(1,23) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5331 -DE/DX = 0.0 ! ! R6 R(2,21) 1.8468 -DE/DX = 0.0 ! ! R7 R(2,22) 1.0913 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5458 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0953 -DE/DX = 0.0 ! ! R10 R(3,20) 1.0919 -DE/DX = 0.0 ! ! R11 R(4,5) 1.539 -DE/DX = 0.0 ! ! R12 R(4,17) 1.0959 -DE/DX = 0.0 ! ! R13 R(4,18) 1.0967 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5365 -DE/DX = 0.0 ! ! R15 R(5,15) 1.8498 -DE/DX = -0.0001 ! ! R16 R(5,16) 1.0942 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5331 -DE/DX = 0.0 ! ! R18 R(6,13) 1.0913 -DE/DX = 0.0 ! ! R19 R(6,14) 1.8468 -DE/DX = 0.0 ! ! R20 R(7,8) 1.5458 -DE/DX = 0.0 ! ! R21 R(7,11) 1.0953 -DE/DX = 0.0 ! ! R22 R(7,12) 1.0919 -DE/DX = 0.0 ! ! R23 R(8,9) 1.0959 -DE/DX = 0.0 ! ! R24 R(8,10) 1.0967 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.121 -DE/DX = 0.0 ! ! A2 A(2,1,15) 106.8677 -DE/DX = 0.0 ! ! A3 A(2,1,23) 107.7368 -DE/DX = 0.0 ! ! A4 A(8,1,15) 110.1059 -DE/DX = 0.0 ! ! A5 A(8,1,23) 108.3236 -DE/DX = 0.0 ! ! A6 A(15,1,23) 104.8845 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.193 -DE/DX = 0.0 ! ! A8 A(1,2,21) 109.5203 -DE/DX = 0.0 ! ! A9 A(1,2,22) 107.7483 -DE/DX = 0.0 ! ! A10 A(3,2,21) 108.5824 -DE/DX = 0.0 ! ! A11 A(3,2,22) 110.2884 -DE/DX = 0.0 ! ! A12 A(21,2,22) 103.7928 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.196 -DE/DX = 0.0 ! ! A14 A(2,3,19) 108.2134 -DE/DX = 0.0 ! ! A15 A(2,3,20) 109.1563 -DE/DX = 0.0 ! ! A16 A(4,3,19) 108.6484 -DE/DX = 0.0 ! ! A17 A(4,3,20) 110.4629 -DE/DX = 0.0 ! ! A18 A(19,3,20) 105.8008 -DE/DX = 0.0 ! ! A19 A(3,4,5) 116.4564 -DE/DX = 0.0 ! ! A20 A(3,4,17) 109.1176 -DE/DX = 0.0 ! ! A21 A(3,4,18) 108.4671 -DE/DX = 0.0 ! ! A22 A(5,4,17) 106.6685 -DE/DX = 0.0 ! ! A23 A(5,4,18) 108.9409 -DE/DX = 0.0 ! ! A24 A(17,4,18) 106.7814 -DE/DX = 0.0 ! ! A25 A(4,5,6) 118.121 -DE/DX = 0.0 ! ! A26 A(4,5,15) 110.1059 -DE/DX = 0.0 ! ! A27 A(4,5,16) 108.3236 -DE/DX = 0.0 ! ! A28 A(6,5,15) 106.8677 -DE/DX = 0.0 ! ! A29 A(6,5,16) 107.7368 -DE/DX = 0.0 ! ! A30 A(15,5,16) 104.8845 -DE/DX = 0.0 ! ! A31 A(5,6,7) 116.193 -DE/DX = 0.0 ! ! A32 A(5,6,13) 107.7483 -DE/DX = 0.0 ! ! A33 A(5,6,14) 109.5203 -DE/DX = 0.0 ! ! A34 A(7,6,13) 110.2884 -DE/DX = 0.0 ! ! A35 A(7,6,14) 108.5824 -DE/DX = 0.0 ! ! A36 A(13,6,14) 103.7928 -DE/DX = 0.0 ! ! A37 A(6,7,8) 114.196 -DE/DX = 0.0 ! ! A38 A(6,7,11) 108.2134 -DE/DX = 0.0 ! ! A39 A(6,7,12) 109.1563 -DE/DX = 0.0 ! ! A40 A(8,7,11) 108.6484 -DE/DX = 0.0 ! ! A41 A(8,7,12) 110.4629 -DE/DX = 0.0 ! ! A42 A(11,7,12) 105.8008 -DE/DX = 0.0 ! ! A43 A(1,8,7) 116.4564 -DE/DX = 0.0 ! ! A44 A(1,8,9) 106.6685 -DE/DX = 0.0 ! ! A45 A(1,8,10) 108.9409 -DE/DX = 0.0 ! ! A46 A(7,8,9) 109.1176 -DE/DX = 0.0 ! ! A47 A(7,8,10) 108.4671 -DE/DX = 0.0 ! ! A48 A(9,8,10) 106.7814 -DE/DX = 0.0 ! ! A49 A(1,15,5) 94.3513 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -59.4206 -DE/DX = 0.0 ! ! D2 D(8,1,2,21) 64.0276 -DE/DX = 0.0 ! ! D3 D(8,1,2,22) 176.3032 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 65.2829 -DE/DX = 0.0 ! ! D5 D(15,1,2,21) -171.2689 -DE/DX = 0.0 ! ! D6 D(15,1,2,22) -58.9933 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) 177.542 -DE/DX = 0.0 ! ! D8 D(23,1,2,21) -59.0098 -DE/DX = 0.0 ! ! D9 D(23,1,2,22) 53.2658 -DE/DX = 0.0 ! ! D10 D(2,1,8,7) 65.554 -DE/DX = 0.0 ! ! D11 D(2,1,8,9) -172.3822 -DE/DX = 0.0 ! ! D12 D(2,1,8,10) -57.4599 -DE/DX = 0.0 ! ! D13 D(15,1,8,7) -57.5379 -DE/DX = 0.0 ! ! D14 D(15,1,8,9) 64.5259 -DE/DX = 0.0 ! ! D15 D(15,1,8,10) 179.4482 -DE/DX = 0.0 ! ! D16 D(23,1,8,7) -171.7039 -DE/DX = 0.0 ! ! D17 D(23,1,8,9) -49.6402 -DE/DX = 0.0 ! ! D18 D(23,1,8,10) 65.2822 -DE/DX = 0.0 ! ! D19 D(2,1,15,5) -65.9853 -DE/DX = 0.0 ! ! D20 D(8,1,15,5) 63.4704 -DE/DX = 0.0 ! ! D21 D(23,1,15,5) 179.811 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -49.4785 -DE/DX = 0.0 ! ! D23 D(1,2,3,19) -170.6028 -DE/DX = 0.0 ! ! D24 D(1,2,3,20) 74.7039 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) -173.4126 -DE/DX = 0.0 ! ! D26 D(21,2,3,19) 65.4632 -DE/DX = 0.0 ! ! D27 D(21,2,3,20) -49.2302 -DE/DX = 0.0 ! ! D28 D(22,2,3,4) 73.4806 -DE/DX = 0.0 ! ! D29 D(22,2,3,19) -47.6436 -DE/DX = 0.0 ! ! D30 D(22,2,3,20) -162.337 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) 44.6522 -DE/DX = 0.0 ! ! D32 D(2,3,4,17) -76.1168 -DE/DX = 0.0 ! ! D33 D(2,3,4,18) 167.9119 -DE/DX = 0.0 ! ! D34 D(19,3,4,5) 165.5352 -DE/DX = 0.0 ! ! D35 D(19,3,4,17) 44.7661 -DE/DX = 0.0 ! ! D36 D(19,3,4,18) -71.2051 -DE/DX = 0.0 ! ! D37 D(20,3,4,5) -78.8279 -DE/DX = 0.0 ! ! D38 D(20,3,4,17) 160.403 -DE/DX = 0.0 ! ! D39 D(20,3,4,18) 44.4318 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 65.554 -DE/DX = 0.0 ! ! D41 D(3,4,5,15) -57.5379 -DE/DX = 0.0 ! ! D42 D(3,4,5,16) -171.7039 -DE/DX = 0.0 ! ! D43 D(17,4,5,6) -172.3822 -DE/DX = 0.0 ! ! D44 D(17,4,5,15) 64.5259 -DE/DX = 0.0 ! ! D45 D(17,4,5,16) -49.6402 -DE/DX = 0.0 ! ! D46 D(18,4,5,6) -57.4599 -DE/DX = 0.0 ! ! D47 D(18,4,5,15) 179.4482 -DE/DX = 0.0 ! ! D48 D(18,4,5,16) 65.2822 -DE/DX = 0.0 ! ! D49 D(4,5,6,7) -59.4206 -DE/DX = 0.0 ! ! D50 D(4,5,6,13) 176.3032 -DE/DX = 0.0 ! ! D51 D(4,5,6,14) 64.0276 -DE/DX = 0.0 ! ! D52 D(15,5,6,7) 65.2829 -DE/DX = 0.0 ! ! D53 D(15,5,6,13) -58.9933 -DE/DX = 0.0 ! ! D54 D(15,5,6,14) -171.2689 -DE/DX = 0.0 ! ! D55 D(16,5,6,7) 177.542 -DE/DX = 0.0 ! ! D56 D(16,5,6,13) 53.2658 -DE/DX = 0.0 ! ! D57 D(16,5,6,14) -59.0098 -DE/DX = 0.0 ! ! D58 D(4,5,15,1) 63.4704 -DE/DX = 0.0 ! ! D59 D(6,5,15,1) -65.9853 -DE/DX = 0.0 ! ! D60 D(16,5,15,1) 179.811 -DE/DX = 0.0 ! ! D61 D(5,6,7,8) -49.4785 -DE/DX = 0.0 ! ! D62 D(5,6,7,11) -170.6028 -DE/DX = 0.0 ! ! D63 D(5,6,7,12) 74.7039 -DE/DX = 0.0 ! ! D64 D(13,6,7,8) 73.4806 -DE/DX = 0.0 ! ! D65 D(13,6,7,11) -47.6436 -DE/DX = 0.0 ! ! D66 D(13,6,7,12) -162.337 -DE/DX = 0.0 ! ! D67 D(14,6,7,8) -173.4126 -DE/DX = 0.0 ! ! D68 D(14,6,7,11) 65.4632 -DE/DX = 0.0 ! ! D69 D(14,6,7,12) -49.2302 -DE/DX = 0.0 ! ! D70 D(6,7,8,1) 44.6522 -DE/DX = 0.0 ! ! D71 D(6,7,8,9) -76.1168 -DE/DX = 0.0 ! ! D72 D(6,7,8,10) 167.9119 -DE/DX = 0.0 ! ! D73 D(11,7,8,1) 165.5352 -DE/DX = 0.0 ! ! D74 D(11,7,8,9) 44.7661 -DE/DX = 0.0 ! ! D75 D(11,7,8,10) -71.2051 -DE/DX = 0.0 ! ! D76 D(12,7,8,1) -78.8279 -DE/DX = 0.0 ! ! D77 D(12,7,8,9) 160.403 -DE/DX = 0.0 ! ! D78 D(12,7,8,10) 44.4318 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015815 -0.011950 -0.025944 2 6 0 -0.009045 -0.156327 1.503707 3 6 0 1.357414 -0.037431 2.188606 4 6 0 2.461602 -0.914957 1.556097 5 6 0 2.543784 -0.911606 0.019326 6 6 0 2.932263 0.398956 -0.682269 7 6 0 2.013088 1.599772 -0.430099 8 6 0 0.510154 1.300798 -0.632971 9 1 0 0.294172 1.259401 -1.706557 10 1 0 -0.068748 2.138438 -0.225596 11 1 0 2.305533 2.404239 -1.113528 12 1 0 2.193453 1.984020 0.575882 13 1 0 3.003672 0.195130 -1.752024 14 17 0 4.654670 0.866225 -0.207135 15 16 0 0.929053 -1.449996 -0.704999 16 1 0 3.259912 -1.679500 -0.288546 17 1 0 2.310449 -1.956794 1.860528 18 1 0 3.430159 -0.602916 1.965060 19 1 0 1.240104 -0.325160 3.238948 20 1 0 1.662574 1.010866 2.199812 21 17 0 -1.150165 1.091494 2.246382 22 1 0 -0.473674 -1.112699 1.749657 23 1 0 -1.043346 -0.162850 -0.370467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536465 0.000000 3 C 2.605885 1.533112 0.000000 4 C 3.075040 2.585026 1.545753 0.000000 5 C 2.713480 3.048076 2.622486 1.538971 0.000000 6 C 3.048076 3.706497 3.303408 2.637835 1.536465 7 C 2.622486 3.303408 3.157207 3.235738 2.605885 8 C 1.538971 2.637835 3.235738 3.675559 3.075040 9 H 2.129997 3.521651 4.240820 4.480011 3.571092 10 H 2.160286 2.874022 3.549185 4.347450 4.023441 11 H 3.522708 4.331707 4.214828 4.262431 3.512115 12 H 3.037590 3.208261 2.717739 3.071936 2.969366 13 H 3.484183 4.449693 4.277010 3.531260 2.138700 14 Cl 4.755781 5.071768 4.174694 3.330337 2.769081 15 S 1.849828 2.726167 3.248351 2.783438 1.849828 16 H 3.685115 4.027196 3.528764 2.150473 1.094206 17 H 3.571092 2.957880 2.167918 1.095878 2.129997 18 H 4.023441 3.498630 2.160098 1.096687 2.160286 19 H 3.512115 2.144746 1.095339 2.161459 3.522708 20 H 2.969366 2.154347 1.091868 2.182111 3.037590 21 Cl 2.769081 1.846829 2.750593 4.188938 4.755781 22 H 2.138700 1.091338 2.168354 2.948289 3.484183 23 H 1.094206 2.140643 3.511158 4.069641 3.685115 6 7 8 9 10 6 C 0.000000 7 C 1.533112 0.000000 8 C 2.585026 1.545753 0.000000 9 H 2.957880 2.167918 1.095878 0.000000 10 H 3.498630 2.160098 1.096687 1.760017 0.000000 11 H 2.144746 1.095339 2.161459 2.389124 2.548781 12 H 2.154347 1.091868 2.182111 3.056446 2.404945 13 H 1.091338 2.168354 2.948289 2.911379 3.942865 14 Cl 1.846829 2.750593 4.188938 4.627829 4.891783 15 S 2.726167 3.248351 2.783438 2.957537 3.755301 16 H 2.140643 3.511158 4.069641 4.409480 5.065629 17 H 3.521651 4.240820 4.480011 5.208971 5.175270 18 H 2.874022 3.549185 4.347450 5.175270 4.955436 19 H 4.331707 4.214828 4.262431 5.278602 4.448087 20 H 3.208261 2.717739 3.071936 4.146567 3.186142 21 Cl 5.071768 4.174694 3.330337 4.211892 2.894172 22 H 4.449693 4.277010 3.531260 4.261673 3.825635 23 H 4.027196 3.528764 2.150473 2.365774 2.503349 11 12 13 14 15 11 H 0.000000 12 H 1.744492 0.000000 13 H 2.403172 3.045607 0.000000 14 Cl 2.950505 2.814280 2.358568 0.000000 15 S 4.112994 3.877089 2.847234 4.415084 0.000000 16 H 4.274151 3.912282 2.392000 2.903910 2.378868 17 H 5.278602 4.146567 4.261673 4.211892 2.957537 18 H 4.448087 3.186142 3.825635 2.894172 3.755301 19 H 5.246790 3.651453 5.318898 4.995413 4.112994 20 H 3.651453 1.966218 4.252173 3.842780 3.877089 21 Cl 4.995413 3.842780 5.834816 6.306077 4.415084 22 H 5.318898 4.252173 5.105302 5.834816 2.847234 23 H 4.284516 3.997685 4.291293 5.792500 2.378868 16 17 18 19 20 16 H 0.000000 17 H 2.365774 0.000000 18 H 2.503349 1.760017 0.000000 19 H 4.284516 2.389124 2.548781 0.000000 20 H 3.997685 3.056446 2.404945 1.744492 0.000000 21 Cl 5.792500 4.627829 4.891783 2.950505 2.814280 22 H 4.291293 2.911379 3.942865 2.403172 3.045607 23 H 4.563438 4.409480 5.065629 4.274151 3.912282 21 22 23 21 Cl 0.000000 22 H 2.358568 0.000000 23 H 2.903910 2.392000 0.000000 Stoichiometry C8H12Cl2S Framework group C2[C2(S),X(C8H12Cl2)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983258 -0.934851 0.828606 2 6 0 -0.000000 -1.853249 0.086668 3 6 0 -1.076078 -1.155009 -0.752945 4 6 0 -1.837403 -0.037207 -0.004445 5 6 0 -0.983258 0.934851 0.828606 6 6 0 0.000000 1.853249 0.086668 7 6 0 1.076078 1.155009 -0.752945 8 6 0 1.837403 0.037207 -0.004445 9 1 0 2.557443 0.492779 0.684718 10 1 0 2.418837 -0.536951 -0.735882 11 1 0 1.797654 1.910666 -1.081699 12 1 0 0.620674 0.762408 -1.664344 13 1 0 0.463125 2.510287 0.824797 14 17 0 -0.939370 3.009856 -1.004488 15 16 0 -0.000000 -0.000000 2.086032 16 1 0 -1.656012 1.569671 1.413151 17 1 0 -2.557443 -0.492779 0.684718 18 1 0 -2.418837 0.536951 -0.735882 19 1 0 -1.797654 -1.910666 -1.081699 20 1 0 -0.620674 -0.762408 -1.664344 21 17 0 0.939370 -3.009856 -1.004488 22 1 0 -0.463125 -2.510287 0.824797 23 1 0 1.656012 -1.569671 1.413151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1673964 0.4914874 0.4569372 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53389-101.53389 -88.88498 -10.26314 -10.26314 Alpha occ. eigenvalues -- -10.24155 -10.24153 -10.20657 -10.20657 -10.20607 Alpha occ. eigenvalues -- -10.20606 -9.45030 -9.45030 -7.94666 -7.21389 Alpha occ. eigenvalues -- -7.21388 -7.20467 -7.20466 -7.20452 -7.20452 Alpha occ. eigenvalues -- -5.91143 -5.90839 -5.90123 -0.89337 -0.86251 Alpha occ. eigenvalues -- -0.81977 -0.79833 -0.75660 -0.75591 -0.68560 Alpha occ. eigenvalues -- -0.64479 -0.61682 -0.59704 -0.54556 -0.51008 Alpha occ. eigenvalues -- -0.48029 -0.46642 -0.45124 -0.44844 -0.44737 Alpha occ. eigenvalues -- -0.42977 -0.39713 -0.39340 -0.38504 -0.37840 Alpha occ. eigenvalues -- -0.37550 -0.36153 -0.33217 -0.32628 -0.31894 Alpha occ. eigenvalues -- -0.30145 -0.29922 -0.29759 -0.29506 -0.24084 Alpha virt. eigenvalues -- -0.00515 0.00674 0.03868 0.06347 0.06692 Alpha virt. eigenvalues -- 0.09663 0.10813 0.11160 0.13124 0.14187 Alpha virt. eigenvalues -- 0.15742 0.15861 0.16161 0.16230 0.16856 Alpha virt. eigenvalues -- 0.17563 0.19971 0.20303 0.21655 0.22552 Alpha virt. eigenvalues -- 0.23230 0.24690 0.26678 0.28136 0.34306 Alpha virt. eigenvalues -- 0.37569 0.38750 0.40209 0.40634 0.40872 Alpha virt. eigenvalues -- 0.44356 0.44855 0.46491 0.46553 0.48203 Alpha virt. eigenvalues -- 0.49029 0.49703 0.50894 0.51926 0.52644 Alpha virt. eigenvalues -- 0.55520 0.56194 0.56855 0.58749 0.61307 Alpha virt. eigenvalues -- 0.62118 0.62731 0.62822 0.67435 0.69061 Alpha virt. eigenvalues -- 0.69902 0.70444 0.75186 0.77394 0.79258 Alpha virt. eigenvalues -- 0.80471 0.82009 0.82141 0.83016 0.85198 Alpha virt. eigenvalues -- 0.85256 0.86097 0.86283 0.87624 0.89349 Alpha virt. eigenvalues -- 0.89694 0.91671 0.92089 0.92719 0.93214 Alpha virt. eigenvalues -- 0.94922 0.95163 0.95522 0.97674 0.98396 Alpha virt. eigenvalues -- 0.99782 1.00919 1.02385 1.03701 1.05600 Alpha virt. eigenvalues -- 1.06538 1.06770 1.07982 1.11603 1.13348 Alpha virt. eigenvalues -- 1.16426 1.20748 1.25045 1.30877 1.34348 Alpha virt. eigenvalues -- 1.39860 1.50863 1.50900 1.52135 1.55193 Alpha virt. eigenvalues -- 1.62131 1.65043 1.65101 1.66163 1.69747 Alpha virt. eigenvalues -- 1.75687 1.77562 1.78489 1.83913 1.87901 Alpha virt. eigenvalues -- 1.90411 1.94227 1.94954 1.97045 1.98225 Alpha virt. eigenvalues -- 1.98269 2.02747 2.03090 2.13360 2.19513 Alpha virt. eigenvalues -- 2.20114 2.21657 2.23231 2.25773 2.26933 Alpha virt. eigenvalues -- 2.28100 2.30799 2.34449 2.34856 2.37313 Alpha virt. eigenvalues -- 2.40624 2.42990 2.56574 2.57134 2.61111 Alpha virt. eigenvalues -- 2.61703 2.68800 2.71004 2.71036 2.75271 Alpha virt. eigenvalues -- 3.92064 4.08129 4.13973 4.19785 4.26891 Alpha virt. eigenvalues -- 4.31679 4.36655 4.45050 4.52805 4.61685 Alpha virt. eigenvalues -- 4.61968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.254442 0.322752 -0.040980 -0.012210 -0.003650 -0.012914 2 C 0.322752 5.188988 0.345791 -0.030707 -0.012914 -0.000924 3 C -0.040980 0.345791 5.097257 0.349442 -0.041573 -0.002586 4 C -0.012210 -0.030707 0.349442 5.070134 0.351128 -0.048618 5 C -0.003650 -0.012914 -0.041573 0.351128 5.254442 0.322752 6 C -0.012914 -0.000924 -0.002586 -0.048618 0.322752 5.188988 7 C -0.041573 -0.002586 -0.000548 -0.004538 -0.040980 0.345791 8 C 0.351128 -0.048618 -0.004538 -0.000114 -0.012210 -0.030707 9 H -0.037691 0.005298 -0.000135 0.000092 -0.001074 -0.002795 10 H -0.033142 -0.004633 0.000052 -0.000102 0.000183 0.004135 11 H 0.004249 -0.000060 0.000162 -0.000079 0.004983 -0.034225 12 H -0.003002 0.001869 -0.004228 0.002462 -0.005410 -0.042501 13 H -0.001164 0.000101 -0.000145 0.004939 -0.046272 0.372086 14 Cl 0.000060 -0.000090 -0.000046 -0.005283 -0.056944 0.225861 15 S 0.240620 -0.039772 -0.022664 -0.049130 0.240620 -0.039772 16 H 0.002693 0.000198 0.004233 -0.033261 0.371583 -0.038929 17 H -0.001074 -0.002795 -0.034822 0.372958 -0.037691 0.005298 18 H 0.000183 0.004135 -0.033025 0.365003 -0.033142 -0.004633 19 H 0.004983 -0.034225 0.373590 -0.031134 0.004249 -0.000060 20 H -0.005410 -0.042501 0.378859 -0.036440 -0.003002 0.001869 21 Cl -0.056944 0.225861 -0.064467 0.004877 0.000060 -0.000090 22 H -0.046272 0.372086 -0.039353 -0.000204 -0.001164 0.000101 23 H 0.371583 -0.038929 0.004842 -0.000009 0.002693 0.000198 7 8 9 10 11 12 1 C -0.041573 0.351128 -0.037691 -0.033142 0.004249 -0.003002 2 C -0.002586 -0.048618 0.005298 -0.004633 -0.000060 0.001869 3 C -0.000548 -0.004538 -0.000135 0.000052 0.000162 -0.004228 4 C -0.004538 -0.000114 0.000092 -0.000102 -0.000079 0.002462 5 C -0.040980 -0.012210 -0.001074 0.000183 0.004983 -0.005410 6 C 0.345791 -0.030707 -0.002795 0.004135 -0.034225 -0.042501 7 C 5.097257 0.349442 -0.034822 -0.033025 0.373590 0.378859 8 C 0.349442 5.070134 0.372958 0.365003 -0.031134 -0.036440 9 H -0.034822 0.372958 0.573899 -0.032228 -0.006714 0.005041 10 H -0.033025 0.365003 -0.032228 0.554769 -0.001004 -0.006060 11 H 0.373590 -0.031134 -0.006714 -0.001004 0.565164 -0.032136 12 H 0.378859 -0.036440 0.005041 -0.006060 -0.032136 0.558465 13 H -0.039353 -0.000204 0.002436 -0.000139 -0.006799 0.005463 14 Cl -0.064467 0.004877 -0.000102 -0.000095 0.000506 -0.000911 15 S -0.022664 -0.049130 0.001583 0.006115 -0.000752 0.000296 16 H 0.004842 -0.000009 -0.000019 0.000010 -0.000125 -0.000105 17 H -0.000135 0.000092 0.000000 -0.000002 0.000004 -0.000020 18 H 0.000052 -0.000102 -0.000002 -0.000003 -0.000017 0.000198 19 H 0.000162 -0.000079 0.000004 -0.000017 -0.000005 0.000209 20 H -0.004228 0.002462 -0.000020 0.000198 0.000209 0.007644 21 Cl -0.000046 -0.005283 -0.000116 0.008442 -0.000008 0.000336 22 H -0.000145 0.004939 -0.000144 0.000063 0.000004 -0.000015 23 H 0.004233 -0.033261 -0.004545 -0.002670 -0.000112 -0.000102 13 14 15 16 17 18 1 C -0.001164 0.000060 0.240620 0.002693 -0.001074 0.000183 2 C 0.000101 -0.000090 -0.039772 0.000198 -0.002795 0.004135 3 C -0.000145 -0.000046 -0.022664 0.004233 -0.034822 -0.033025 4 C 0.004939 -0.005283 -0.049130 -0.033261 0.372958 0.365003 5 C -0.046272 -0.056944 0.240620 0.371583 -0.037691 -0.033142 6 C 0.372086 0.225861 -0.039772 -0.038929 0.005298 -0.004633 7 C -0.039353 -0.064467 -0.022664 0.004842 -0.000135 0.000052 8 C -0.000204 0.004877 -0.049130 -0.000009 0.000092 -0.000102 9 H 0.002436 -0.000102 0.001583 -0.000019 0.000000 -0.000002 10 H -0.000139 -0.000095 0.006115 0.000010 -0.000002 -0.000003 11 H -0.006799 0.000506 -0.000752 -0.000125 0.000004 -0.000017 12 H 0.005463 -0.000911 0.000296 -0.000105 -0.000020 0.000198 13 H 0.556941 -0.048274 0.003142 -0.004279 -0.000144 0.000063 14 Cl -0.048274 17.035876 0.006748 -0.001019 -0.000116 0.008442 15 S 0.003142 0.006748 15.692206 -0.040045 0.001583 0.006115 16 H -0.004279 -0.001019 -0.040045 0.554108 -0.004545 -0.002670 17 H -0.000144 -0.000116 0.001583 -0.004545 0.573899 -0.032228 18 H 0.000063 0.008442 0.006115 -0.002670 -0.032228 0.554769 19 H 0.000004 -0.000008 -0.000752 -0.000112 -0.006714 -0.001004 20 H -0.000015 0.000336 0.000296 -0.000102 0.005041 -0.006060 21 Cl -0.000001 -0.000002 0.006748 0.000009 -0.000102 -0.000095 22 H -0.000001 -0.000001 0.003142 -0.000028 0.002436 -0.000139 23 H -0.000028 0.000009 -0.040045 -0.000069 -0.000019 0.000010 19 20 21 22 23 1 C 0.004983 -0.005410 -0.056944 -0.046272 0.371583 2 C -0.034225 -0.042501 0.225861 0.372086 -0.038929 3 C 0.373590 0.378859 -0.064467 -0.039353 0.004842 4 C -0.031134 -0.036440 0.004877 -0.000204 -0.000009 5 C 0.004249 -0.003002 0.000060 -0.001164 0.002693 6 C -0.000060 0.001869 -0.000090 0.000101 0.000198 7 C 0.000162 -0.004228 -0.000046 -0.000145 0.004233 8 C -0.000079 0.002462 -0.005283 0.004939 -0.033261 9 H 0.000004 -0.000020 -0.000116 -0.000144 -0.004545 10 H -0.000017 0.000198 0.008442 0.000063 -0.002670 11 H -0.000005 0.000209 -0.000008 0.000004 -0.000112 12 H 0.000209 0.007644 0.000336 -0.000015 -0.000102 13 H 0.000004 -0.000015 -0.000001 -0.000001 -0.000028 14 Cl -0.000008 0.000336 -0.000002 -0.000001 0.000009 15 S -0.000752 0.000296 0.006748 0.003142 -0.040045 16 H -0.000112 -0.000102 0.000009 -0.000028 -0.000069 17 H -0.006714 0.005041 -0.000102 0.002436 -0.000019 18 H -0.001004 -0.006060 -0.000095 -0.000139 0.000010 19 H 0.565164 -0.032136 0.000506 -0.006799 -0.000125 20 H -0.032136 0.558465 -0.000911 0.005463 -0.000105 21 Cl 0.000506 -0.000911 17.035876 -0.048274 -0.001019 22 H -0.006799 0.005463 -0.048274 0.556941 -0.004279 23 H -0.000125 -0.000105 -0.001019 -0.004279 0.554108 Mulliken charges: 1 1 C -0.256669 2 C -0.208325 3 C -0.265118 4 C -0.269207 5 C -0.256669 6 C -0.208325 7 C -0.265118 8 C -0.269207 9 H 0.159097 10 H 0.174151 11 H 0.164298 12 H 0.170091 13 H 0.201643 14 Cl -0.105356 15 S 0.095511 16 H 0.187641 17 H 0.159097 18 H 0.174151 19 H 0.164298 20 H 0.170091 21 Cl -0.105356 22 H 0.201643 23 H 0.187641 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.069028 2 C -0.006683 3 C 0.069271 4 C 0.064040 5 C -0.069028 6 C -0.006683 7 C 0.069271 8 C 0.064040 14 Cl -0.105356 15 S 0.095511 21 Cl -0.105356 Electronic spatial extent (au): = 2600.2395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.7623 Tot= 0.7623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.9240 YY= -98.1744 ZZ= -92.0851 XY= 4.7481 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4705 YY= -6.7799 ZZ= -0.6906 XY= 4.7481 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -15.7727 XYY= -0.0000 XXY= 0.0000 XXZ= 0.3372 XZZ= -0.0000 YZZ= 0.0000 YYZ= 18.0385 XYZ= -7.9445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -711.2515 YYYY= -2071.5730 ZZZZ= -758.9987 XXXY= 197.3870 XXXZ= -0.0000 YYYX= 235.5283 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -442.6086 XXZZ= -234.8285 YYZZ= -445.8710 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 53.0904 N-N= 9.678539419573D+02 E-N=-5.790545983135D+03 KE= 1.623437047371D+03 Symmetry A KE= 9.341035756172D+02 Symmetry B KE= 6.893334717540D+02 B after Tr= -0.021806 -0.063936 -0.025546 Rot= 0.999995 -0.000864 -0.002550 -0.001811 Ang= -0.37 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,1,B7,2,A6,3,D5,0 H,8,B8,1,A7,2,D6,0 H,8,B9,1,A8,2,D7,0 H,7,B10,8,A9,1,D8,0 H,7,B11,8,A10,1,D9,0 H,6,B12,7,A11,8,D10,0 Cl,6,B13,7,A12,8,D11,0 S,1,B14,2,A13,3,D12,0 H,5,B15,6,A14,7,D13,0 H,4,B16,5,A15,6,D14,0 H,4,B17,5,A16,6,D15,0 H,3,B18,4,A17,5,D16,0 H,3,B19,4,A18,5,D17,0 Cl,2,B20,1,A19,8,D18,0 H,2,B21,1,A20,8,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.53646452 B2=1.53311171 B3=1.54575269 B4=1.53897133 B5=1.53646452 B6=1.53311171 B7=1.53897133 B8=1.09587826 B9=1.0966872 B10=1.09533911 B11=1.09186784 B12=1.09133814 B13=1.84682949 B14=1.84982827 B15=1.09420579 B16=1.09587826 B17=1.0966872 B18=1.09533911 B19=1.09186784 B20=1.84682949 B21=1.09133814 B22=1.09420579 A1=116.19304135 A2=114.19597987 A3=116.4563879 A4=118.1210243 A5=116.19304135 A6=118.1210243 A7=106.66850385 A8=108.9409402 A9=108.6483925 A10=110.46291214 A11=110.28836211 A12=108.58240242 A13=106.8677184 A14=107.73677022 A15=106.66850385 A16=108.9409402 A17=108.6483925 A18=110.46291214 A19=109.52026648 A20=107.74825392 A21=107.73677022 D1=-49.47852392 D2=44.65224138 D3=65.55403384 D4=-59.42061591 D5=-59.42061591 D6=-172.38221019 D7=-57.45986854 D8=165.53521735 D9=-78.82790152 D10=73.48059969 D11=-173.41257405 D12=65.2828943 D13=177.54196333 D14=-172.38221019 D15=-57.45986854 D16=165.53521735 D17=-78.82790152 D18=64.02763716 D19=176.30319371 D20=177.54196333 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-31G(d)\C8H12Cl2S1\BESSELMAN\17-Oct- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H12SCl2 Discus sion 8 1d right isomer C2\\0,1\C,-0.0158149993,-0.0119502964,-0.025944 0421\C,-0.009044799,-0.1563265606,1.503707187\C,1.3574136549,-0.037430 7223,2.1886061591\C,2.4616019992,-0.9149568564,1.5560973745\C,2.543783 7755,-0.9116059988,0.0193255374\C,2.9322629062,0.3989558164,-0.6822690 161\C,2.0130876146,1.5997716639,-0.4300992084\C,0.5101541215,1.3007978 154,-0.6329709201\H,0.2941719229,1.2594014638,-1.7065570613\H,-0.06874 76814,2.1384381877,-0.2255962533\H,2.3055331518,2.404239367,-1.1135281 276\H,2.1934525926,1.9840198591,0.575881502\H,3.0036717712,0.195130019 1,-1.7520235505\Cl,4.6546701052,0.8662246411,-0.207134877\S,0.92905289 54,-1.4499955502,-0.7049986331\H,3.259912481,-1.6795000252,-0.28854579 34\H,2.3104494286,-1.95679387,1.8605275108\H,3.4301592448,-0.602916478 8,1.9650600554\H,1.2401035305,-0.3251603265,3.2389479008\H,1.662573987 5,1.0108664595,2.1998124318\Cl,-1.1501653996,1.0914942522,2.2463821884 \H,-0.4736736807,-1.1126988101,1.7496565072\H,-1.0433457219,-0.1628498 122,-0.3704672855\\Version=ES64L-G16RevC.01\State=1-A\HF=-1630.6787858 \RMSD=3.045e-09\RMSF=2.786e-05\Dipole=-0.0798898,-0.2357153,-0.167371\ Quadrupole=-4.6134427,2.2032614,2.4101812,-1.1384688,3.5603667,-3.2826 375\PG=C02 [C2(S1),X(C8H12Cl2)]\\@ The archive entry for this job was punched. SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 39 minutes 50.9 seconds. Elapsed time: 0 days 0 hours 3 minutes 35.5 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Oct 17 09:47:53 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/534375/Gau-8608.chk" ----------------------------------------- C8H12SCl2 Discussion 8 1d right isomer C2 ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0158149993,-0.0119502964,-0.0259440421 C,0,-0.009044799,-0.1563265606,1.503707187 C,0,1.3574136549,-0.0374307223,2.1886061591 C,0,2.4616019992,-0.9149568564,1.5560973745 C,0,2.5437837755,-0.9116059988,0.0193255374 C,0,2.9322629062,0.3989558164,-0.6822690161 C,0,2.0130876146,1.5997716639,-0.4300992084 C,0,0.5101541215,1.3007978154,-0.6329709201 H,0,0.2941719229,1.2594014638,-1.7065570613 H,0,-0.0687476814,2.1384381877,-0.2255962533 H,0,2.3055331518,2.404239367,-1.1135281276 H,0,2.1934525926,1.9840198591,0.575881502 H,0,3.0036717712,0.1951300191,-1.7520235505 Cl,0,4.6546701052,0.8662246411,-0.207134877 S,0,0.9290528954,-1.4499955502,-0.7049986331 H,0,3.259912481,-1.6795000252,-0.2885457934 H,0,2.3104494286,-1.95679387,1.8605275108 H,0,3.4301592448,-0.6029164788,1.9650600554 H,0,1.2401035305,-0.3251603265,3.2389479008 H,0,1.6625739875,1.0108664595,2.1998124318 Cl,0,-1.1501653996,1.0914942522,2.2463821884 H,0,-0.4736736807,-1.1126988101,1.7496565072 H,0,-1.0433457219,-0.1628498122,-0.3704672855 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5365 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.539 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.8498 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0942 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5331 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.8468 calculate D2E/DX2 analytically ! ! R7 R(2,22) 1.0913 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5458 calculate D2E/DX2 analytically ! ! R9 R(3,19) 1.0953 calculate D2E/DX2 analytically ! ! R10 R(3,20) 1.0919 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.539 calculate D2E/DX2 analytically ! ! R12 R(4,17) 1.0959 calculate D2E/DX2 analytically ! ! R13 R(4,18) 1.0967 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5365 calculate D2E/DX2 analytically ! ! R15 R(5,15) 1.8498 calculate D2E/DX2 analytically ! ! R16 R(5,16) 1.0942 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.5331 calculate D2E/DX2 analytically ! ! R18 R(6,13) 1.0913 calculate D2E/DX2 analytically ! ! R19 R(6,14) 1.8468 calculate D2E/DX2 analytically ! ! R20 R(7,8) 1.5458 calculate D2E/DX2 analytically ! ! R21 R(7,11) 1.0953 calculate D2E/DX2 analytically ! ! R22 R(7,12) 1.0919 calculate D2E/DX2 analytically ! ! R23 R(8,9) 1.0959 calculate D2E/DX2 analytically ! ! R24 R(8,10) 1.0967 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 118.121 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 106.8677 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 107.7368 calculate D2E/DX2 analytically ! ! A4 A(8,1,15) 110.1059 calculate D2E/DX2 analytically ! ! A5 A(8,1,23) 108.3236 calculate D2E/DX2 analytically ! ! A6 A(15,1,23) 104.8845 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.193 calculate D2E/DX2 analytically ! ! A8 A(1,2,21) 109.5203 calculate D2E/DX2 analytically ! ! A9 A(1,2,22) 107.7483 calculate D2E/DX2 analytically ! ! A10 A(3,2,21) 108.5824 calculate D2E/DX2 analytically ! ! A11 A(3,2,22) 110.2884 calculate D2E/DX2 analytically ! ! A12 A(21,2,22) 103.7928 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.196 calculate D2E/DX2 analytically ! ! A14 A(2,3,19) 108.2134 calculate D2E/DX2 analytically ! ! A15 A(2,3,20) 109.1563 calculate D2E/DX2 analytically ! ! A16 A(4,3,19) 108.6484 calculate D2E/DX2 analytically ! ! A17 A(4,3,20) 110.4629 calculate D2E/DX2 analytically ! ! A18 A(19,3,20) 105.8008 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 116.4564 calculate D2E/DX2 analytically ! ! A20 A(3,4,17) 109.1176 calculate D2E/DX2 analytically ! ! A21 A(3,4,18) 108.4671 calculate D2E/DX2 analytically ! ! A22 A(5,4,17) 106.6685 calculate D2E/DX2 analytically ! ! A23 A(5,4,18) 108.9409 calculate D2E/DX2 analytically ! ! A24 A(17,4,18) 106.7814 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 118.121 calculate D2E/DX2 analytically ! ! A26 A(4,5,15) 110.1059 calculate D2E/DX2 analytically ! ! A27 A(4,5,16) 108.3236 calculate D2E/DX2 analytically ! ! A28 A(6,5,15) 106.8677 calculate D2E/DX2 analytically ! ! A29 A(6,5,16) 107.7368 calculate D2E/DX2 analytically ! ! A30 A(15,5,16) 104.8845 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 116.193 calculate D2E/DX2 analytically ! ! A32 A(5,6,13) 107.7483 calculate D2E/DX2 analytically ! ! A33 A(5,6,14) 109.5203 calculate D2E/DX2 analytically ! ! A34 A(7,6,13) 110.2884 calculate D2E/DX2 analytically ! ! A35 A(7,6,14) 108.5824 calculate D2E/DX2 analytically ! ! A36 A(13,6,14) 103.7928 calculate D2E/DX2 analytically ! ! A37 A(6,7,8) 114.196 calculate D2E/DX2 analytically ! ! A38 A(6,7,11) 108.2134 calculate D2E/DX2 analytically ! ! A39 A(6,7,12) 109.1563 calculate D2E/DX2 analytically ! ! A40 A(8,7,11) 108.6484 calculate D2E/DX2 analytically ! ! A41 A(8,7,12) 110.4629 calculate D2E/DX2 analytically ! ! A42 A(11,7,12) 105.8008 calculate D2E/DX2 analytically ! ! A43 A(1,8,7) 116.4564 calculate D2E/DX2 analytically ! ! A44 A(1,8,9) 106.6685 calculate D2E/DX2 analytically ! ! A45 A(1,8,10) 108.9409 calculate D2E/DX2 analytically ! ! A46 A(7,8,9) 109.1176 calculate D2E/DX2 analytically ! ! A47 A(7,8,10) 108.4671 calculate D2E/DX2 analytically ! ! A48 A(9,8,10) 106.7814 calculate D2E/DX2 analytically ! ! A49 A(1,15,5) 94.3513 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -59.4206 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,21) 64.0276 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,22) 176.3032 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) 65.2829 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,21) -171.2689 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,22) -58.9933 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) 177.542 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,21) -59.0098 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,22) 53.2658 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,7) 65.554 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,9) -172.3822 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,10) -57.4599 calculate D2E/DX2 analytically ! ! D13 D(15,1,8,7) -57.5379 calculate D2E/DX2 analytically ! ! D14 D(15,1,8,9) 64.5259 calculate D2E/DX2 analytically ! ! D15 D(15,1,8,10) 179.4482 calculate D2E/DX2 analytically ! ! D16 D(23,1,8,7) -171.7039 calculate D2E/DX2 analytically ! ! D17 D(23,1,8,9) -49.6402 calculate D2E/DX2 analytically ! ! D18 D(23,1,8,10) 65.2822 calculate D2E/DX2 analytically ! ! D19 D(2,1,15,5) -65.9853 calculate D2E/DX2 analytically ! ! D20 D(8,1,15,5) 63.4704 calculate D2E/DX2 analytically ! ! D21 D(23,1,15,5) 179.811 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -49.4785 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,19) -170.6028 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,20) 74.7039 calculate D2E/DX2 analytically ! ! D25 D(21,2,3,4) -173.4126 calculate D2E/DX2 analytically ! ! D26 D(21,2,3,19) 65.4632 calculate D2E/DX2 analytically ! ! D27 D(21,2,3,20) -49.2302 calculate D2E/DX2 analytically ! ! D28 D(22,2,3,4) 73.4806 calculate D2E/DX2 analytically ! ! D29 D(22,2,3,19) -47.6436 calculate D2E/DX2 analytically ! ! D30 D(22,2,3,20) -162.337 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,5) 44.6522 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,17) -76.1168 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,18) 167.9119 calculate D2E/DX2 analytically ! ! D34 D(19,3,4,5) 165.5352 calculate D2E/DX2 analytically ! ! D35 D(19,3,4,17) 44.7661 calculate D2E/DX2 analytically ! ! D36 D(19,3,4,18) -71.2051 calculate D2E/DX2 analytically ! ! D37 D(20,3,4,5) -78.8279 calculate D2E/DX2 analytically ! ! D38 D(20,3,4,17) 160.403 calculate D2E/DX2 analytically ! ! D39 D(20,3,4,18) 44.4318 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) 65.554 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,15) -57.5379 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,16) -171.7039 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,6) -172.3822 calculate D2E/DX2 analytically ! ! D44 D(17,4,5,15) 64.5259 calculate D2E/DX2 analytically ! ! D45 D(17,4,5,16) -49.6402 calculate D2E/DX2 analytically ! ! D46 D(18,4,5,6) -57.4599 calculate D2E/DX2 analytically ! ! D47 D(18,4,5,15) 179.4482 calculate D2E/DX2 analytically ! ! D48 D(18,4,5,16) 65.2822 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,7) -59.4206 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,13) 176.3032 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,14) 64.0276 calculate D2E/DX2 analytically ! ! D52 D(15,5,6,7) 65.2829 calculate D2E/DX2 analytically ! ! D53 D(15,5,6,13) -58.9933 calculate D2E/DX2 analytically ! ! D54 D(15,5,6,14) -171.2689 calculate D2E/DX2 analytically ! ! D55 D(16,5,6,7) 177.542 calculate D2E/DX2 analytically ! ! D56 D(16,5,6,13) 53.2658 calculate D2E/DX2 analytically ! ! D57 D(16,5,6,14) -59.0098 calculate D2E/DX2 analytically ! ! D58 D(4,5,15,1) 63.4704 calculate D2E/DX2 analytically ! ! D59 D(6,5,15,1) -65.9853 calculate D2E/DX2 analytically ! ! D60 D(16,5,15,1) 179.811 calculate D2E/DX2 analytically ! ! D61 D(5,6,7,8) -49.4785 calculate D2E/DX2 analytically ! ! D62 D(5,6,7,11) -170.6028 calculate D2E/DX2 analytically ! ! D63 D(5,6,7,12) 74.7039 calculate D2E/DX2 analytically ! ! D64 D(13,6,7,8) 73.4806 calculate D2E/DX2 analytically ! ! D65 D(13,6,7,11) -47.6436 calculate D2E/DX2 analytically ! ! D66 D(13,6,7,12) -162.337 calculate D2E/DX2 analytically ! ! D67 D(14,6,7,8) -173.4126 calculate D2E/DX2 analytically ! ! D68 D(14,6,7,11) 65.4632 calculate D2E/DX2 analytically ! ! D69 D(14,6,7,12) -49.2302 calculate D2E/DX2 analytically ! ! D70 D(6,7,8,1) 44.6522 calculate D2E/DX2 analytically ! ! D71 D(6,7,8,9) -76.1168 calculate D2E/DX2 analytically ! ! D72 D(6,7,8,10) 167.9119 calculate D2E/DX2 analytically ! ! D73 D(11,7,8,1) 165.5352 calculate D2E/DX2 analytically ! ! D74 D(11,7,8,9) 44.7661 calculate D2E/DX2 analytically ! ! D75 D(11,7,8,10) -71.2051 calculate D2E/DX2 analytically ! ! D76 D(12,7,8,1) -78.8279 calculate D2E/DX2 analytically ! ! D77 D(12,7,8,9) 160.403 calculate D2E/DX2 analytically ! ! D78 D(12,7,8,10) 44.4318 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015815 -0.011950 -0.025944 2 6 0 -0.009045 -0.156327 1.503707 3 6 0 1.357414 -0.037431 2.188606 4 6 0 2.461602 -0.914957 1.556097 5 6 0 2.543784 -0.911606 0.019326 6 6 0 2.932263 0.398956 -0.682269 7 6 0 2.013088 1.599772 -0.430099 8 6 0 0.510154 1.300798 -0.632971 9 1 0 0.294172 1.259401 -1.706557 10 1 0 -0.068748 2.138438 -0.225596 11 1 0 2.305533 2.404239 -1.113528 12 1 0 2.193453 1.984020 0.575882 13 1 0 3.003672 0.195130 -1.752024 14 17 0 4.654670 0.866225 -0.207135 15 16 0 0.929053 -1.449996 -0.704999 16 1 0 3.259912 -1.679500 -0.288546 17 1 0 2.310449 -1.956794 1.860528 18 1 0 3.430159 -0.602916 1.965060 19 1 0 1.240104 -0.325160 3.238948 20 1 0 1.662574 1.010866 2.199812 21 17 0 -1.150165 1.091494 2.246382 22 1 0 -0.473674 -1.112699 1.749657 23 1 0 -1.043346 -0.162850 -0.370467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536465 0.000000 3 C 2.605885 1.533112 0.000000 4 C 3.075040 2.585026 1.545753 0.000000 5 C 2.713480 3.048076 2.622486 1.538971 0.000000 6 C 3.048076 3.706497 3.303408 2.637835 1.536465 7 C 2.622486 3.303408 3.157207 3.235738 2.605885 8 C 1.538971 2.637835 3.235738 3.675559 3.075040 9 H 2.129997 3.521651 4.240820 4.480011 3.571092 10 H 2.160286 2.874022 3.549185 4.347450 4.023441 11 H 3.522708 4.331707 4.214828 4.262431 3.512115 12 H 3.037590 3.208261 2.717739 3.071936 2.969366 13 H 3.484183 4.449693 4.277010 3.531260 2.138700 14 Cl 4.755781 5.071768 4.174694 3.330337 2.769081 15 S 1.849828 2.726167 3.248351 2.783438 1.849828 16 H 3.685115 4.027196 3.528764 2.150473 1.094206 17 H 3.571092 2.957880 2.167918 1.095878 2.129997 18 H 4.023441 3.498630 2.160098 1.096687 2.160286 19 H 3.512115 2.144746 1.095339 2.161459 3.522708 20 H 2.969366 2.154347 1.091868 2.182111 3.037590 21 Cl 2.769081 1.846829 2.750593 4.188938 4.755781 22 H 2.138700 1.091338 2.168354 2.948289 3.484183 23 H 1.094206 2.140643 3.511158 4.069641 3.685115 6 7 8 9 10 6 C 0.000000 7 C 1.533112 0.000000 8 C 2.585026 1.545753 0.000000 9 H 2.957880 2.167918 1.095878 0.000000 10 H 3.498630 2.160098 1.096687 1.760017 0.000000 11 H 2.144746 1.095339 2.161459 2.389124 2.548781 12 H 2.154347 1.091868 2.182111 3.056446 2.404945 13 H 1.091338 2.168354 2.948289 2.911379 3.942865 14 Cl 1.846829 2.750593 4.188938 4.627829 4.891783 15 S 2.726167 3.248351 2.783438 2.957537 3.755301 16 H 2.140643 3.511158 4.069641 4.409480 5.065629 17 H 3.521651 4.240820 4.480011 5.208971 5.175270 18 H 2.874022 3.549185 4.347450 5.175270 4.955436 19 H 4.331707 4.214828 4.262431 5.278602 4.448087 20 H 3.208261 2.717739 3.071936 4.146567 3.186142 21 Cl 5.071768 4.174694 3.330337 4.211892 2.894172 22 H 4.449693 4.277010 3.531260 4.261673 3.825635 23 H 4.027196 3.528764 2.150473 2.365774 2.503349 11 12 13 14 15 11 H 0.000000 12 H 1.744492 0.000000 13 H 2.403172 3.045607 0.000000 14 Cl 2.950505 2.814280 2.358568 0.000000 15 S 4.112994 3.877089 2.847234 4.415084 0.000000 16 H 4.274151 3.912282 2.392000 2.903910 2.378868 17 H 5.278602 4.146567 4.261673 4.211892 2.957537 18 H 4.448087 3.186142 3.825635 2.894172 3.755301 19 H 5.246790 3.651453 5.318898 4.995413 4.112994 20 H 3.651453 1.966218 4.252173 3.842780 3.877089 21 Cl 4.995413 3.842780 5.834816 6.306077 4.415084 22 H 5.318898 4.252173 5.105302 5.834816 2.847234 23 H 4.284516 3.997685 4.291293 5.792500 2.378868 16 17 18 19 20 16 H 0.000000 17 H 2.365774 0.000000 18 H 2.503349 1.760017 0.000000 19 H 4.284516 2.389124 2.548781 0.000000 20 H 3.997685 3.056446 2.404945 1.744492 0.000000 21 Cl 5.792500 4.627829 4.891783 2.950505 2.814280 22 H 4.291293 2.911379 3.942865 2.403172 3.045607 23 H 4.563438 4.409480 5.065629 4.274151 3.912282 21 22 23 21 Cl 0.000000 22 H 2.358568 0.000000 23 H 2.903910 2.392000 0.000000 Stoichiometry C8H12Cl2S Framework group C2[C2(S),X(C8H12Cl2)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983258 -0.934851 0.828606 2 6 0 -0.000000 -1.853249 0.086668 3 6 0 -1.076078 -1.155009 -0.752945 4 6 0 -1.837403 -0.037207 -0.004445 5 6 0 -0.983258 0.934851 0.828606 6 6 0 0.000000 1.853249 0.086668 7 6 0 1.076078 1.155009 -0.752945 8 6 0 1.837403 0.037207 -0.004445 9 1 0 2.557443 0.492779 0.684718 10 1 0 2.418837 -0.536951 -0.735882 11 1 0 1.797654 1.910666 -1.081699 12 1 0 0.620674 0.762408 -1.664344 13 1 0 0.463125 2.510287 0.824797 14 17 0 -0.939370 3.009856 -1.004488 15 16 0 0.000000 0.000000 2.086032 16 1 0 -1.656012 1.569671 1.413151 17 1 0 -2.557443 -0.492779 0.684718 18 1 0 -2.418837 0.536951 -0.735882 19 1 0 -1.797654 -1.910666 -1.081699 20 1 0 -0.620674 -0.762408 -1.664344 21 17 0 0.939370 -3.009856 -1.004488 22 1 0 -0.463125 -2.510287 0.824797 23 1 0 1.656012 -1.569671 1.413151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1673964 0.4914874 0.4569372 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 102 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 201 basis functions, 428 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 967.8539419573 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 201 RedAO= T EigKep= 3.63D-03 NBF= 102 99 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 102 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/534375/Gau-8608.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=309165774. 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) = -1630.67878584 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 201 NBasis= 201 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 201 NOA= 55 NOB= 55 NVA= 146 NVB= 146 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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 symmetry-blocked form, NReq=309175307. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 2.06D-14 2.56D-09 XBig12= 9.31D+01 3.12D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.06D-14 2.56D-09 XBig12= 1.23D+01 1.15D+00. 39 vectors produced by pass 2 Test12= 2.06D-14 2.56D-09 XBig12= 6.56D-01 1.37D-01. 39 vectors produced by pass 3 Test12= 2.06D-14 2.56D-09 XBig12= 8.15D-03 1.00D-02. 39 vectors produced by pass 4 Test12= 2.06D-14 2.56D-09 XBig12= 3.03D-05 5.56D-04. 39 vectors produced by pass 5 Test12= 2.06D-14 2.56D-09 XBig12= 6.84D-08 3.44D-05. 16 vectors produced by pass 6 Test12= 2.06D-14 2.56D-09 XBig12= 1.03D-10 9.36D-07. 3 vectors produced by pass 7 Test12= 2.06D-14 2.56D-09 XBig12= 1.23D-13 3.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 253 with 39 vectors. Isotropic polarizability for W= 0.000000 115.68 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) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53389-101.53389 -88.88498 -10.26314 -10.26314 Alpha occ. eigenvalues -- -10.24155 -10.24153 -10.20657 -10.20657 -10.20607 Alpha occ. eigenvalues -- -10.20606 -9.45030 -9.45030 -7.94666 -7.21389 Alpha occ. eigenvalues -- -7.21388 -7.20467 -7.20466 -7.20452 -7.20452 Alpha occ. eigenvalues -- -5.91143 -5.90839 -5.90123 -0.89337 -0.86251 Alpha occ. eigenvalues -- -0.81977 -0.79833 -0.75660 -0.75591 -0.68560 Alpha occ. eigenvalues -- -0.64479 -0.61682 -0.59704 -0.54556 -0.51008 Alpha occ. eigenvalues -- -0.48029 -0.46642 -0.45124 -0.44844 -0.44737 Alpha occ. eigenvalues -- -0.42977 -0.39713 -0.39340 -0.38504 -0.37840 Alpha occ. eigenvalues -- -0.37550 -0.36153 -0.33217 -0.32628 -0.31894 Alpha occ. eigenvalues -- -0.30145 -0.29922 -0.29759 -0.29506 -0.24084 Alpha virt. eigenvalues -- -0.00515 0.00674 0.03868 0.06347 0.06692 Alpha virt. eigenvalues -- 0.09663 0.10813 0.11160 0.13124 0.14187 Alpha virt. eigenvalues -- 0.15742 0.15861 0.16161 0.16230 0.16856 Alpha virt. eigenvalues -- 0.17563 0.19971 0.20303 0.21655 0.22552 Alpha virt. eigenvalues -- 0.23230 0.24690 0.26678 0.28136 0.34306 Alpha virt. eigenvalues -- 0.37569 0.38750 0.40209 0.40634 0.40872 Alpha virt. eigenvalues -- 0.44356 0.44855 0.46491 0.46553 0.48203 Alpha virt. eigenvalues -- 0.49029 0.49703 0.50894 0.51926 0.52644 Alpha virt. eigenvalues -- 0.55520 0.56194 0.56855 0.58749 0.61307 Alpha virt. eigenvalues -- 0.62118 0.62731 0.62822 0.67435 0.69061 Alpha virt. eigenvalues -- 0.69902 0.70444 0.75186 0.77394 0.79258 Alpha virt. eigenvalues -- 0.80471 0.82009 0.82141 0.83016 0.85198 Alpha virt. eigenvalues -- 0.85256 0.86097 0.86283 0.87624 0.89349 Alpha virt. eigenvalues -- 0.89694 0.91671 0.92089 0.92719 0.93214 Alpha virt. eigenvalues -- 0.94922 0.95163 0.95522 0.97674 0.98396 Alpha virt. eigenvalues -- 0.99782 1.00919 1.02385 1.03701 1.05600 Alpha virt. eigenvalues -- 1.06538 1.06770 1.07982 1.11603 1.13348 Alpha virt. eigenvalues -- 1.16426 1.20748 1.25045 1.30877 1.34348 Alpha virt. eigenvalues -- 1.39860 1.50863 1.50900 1.52135 1.55193 Alpha virt. eigenvalues -- 1.62131 1.65043 1.65101 1.66163 1.69747 Alpha virt. eigenvalues -- 1.75687 1.77562 1.78489 1.83913 1.87901 Alpha virt. eigenvalues -- 1.90411 1.94227 1.94954 1.97045 1.98225 Alpha virt. eigenvalues -- 1.98270 2.02747 2.03090 2.13360 2.19513 Alpha virt. eigenvalues -- 2.20114 2.21657 2.23231 2.25773 2.26933 Alpha virt. eigenvalues -- 2.28100 2.30799 2.34449 2.34856 2.37313 Alpha virt. eigenvalues -- 2.40624 2.42990 2.56574 2.57134 2.61111 Alpha virt. eigenvalues -- 2.61703 2.68800 2.71004 2.71036 2.75271 Alpha virt. eigenvalues -- 3.92064 4.08129 4.13973 4.19785 4.26891 Alpha virt. eigenvalues -- 4.31679 4.36655 4.45050 4.52805 4.61685 Alpha virt. eigenvalues -- 4.61968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.254442 0.322752 -0.040980 -0.012210 -0.003650 -0.012914 2 C 0.322752 5.188988 0.345791 -0.030707 -0.012914 -0.000924 3 C -0.040980 0.345791 5.097256 0.349442 -0.041573 -0.002586 4 C -0.012210 -0.030707 0.349442 5.070134 0.351128 -0.048618 5 C -0.003650 -0.012914 -0.041573 0.351128 5.254442 0.322752 6 C -0.012914 -0.000924 -0.002586 -0.048618 0.322752 5.188988 7 C -0.041573 -0.002586 -0.000548 -0.004538 -0.040980 0.345791 8 C 0.351128 -0.048618 -0.004538 -0.000114 -0.012210 -0.030707 9 H -0.037691 0.005298 -0.000135 0.000092 -0.001074 -0.002795 10 H -0.033142 -0.004633 0.000052 -0.000102 0.000183 0.004135 11 H 0.004249 -0.000060 0.000162 -0.000079 0.004983 -0.034225 12 H -0.003002 0.001869 -0.004228 0.002462 -0.005410 -0.042501 13 H -0.001164 0.000101 -0.000145 0.004939 -0.046272 0.372086 14 Cl 0.000060 -0.000090 -0.000046 -0.005283 -0.056944 0.225861 15 S 0.240620 -0.039772 -0.022664 -0.049130 0.240620 -0.039772 16 H 0.002693 0.000198 0.004233 -0.033261 0.371583 -0.038929 17 H -0.001074 -0.002795 -0.034822 0.372958 -0.037691 0.005298 18 H 0.000183 0.004135 -0.033025 0.365003 -0.033142 -0.004633 19 H 0.004983 -0.034225 0.373590 -0.031134 0.004249 -0.000060 20 H -0.005410 -0.042501 0.378859 -0.036440 -0.003002 0.001869 21 Cl -0.056944 0.225861 -0.064467 0.004877 0.000060 -0.000090 22 H -0.046272 0.372086 -0.039353 -0.000204 -0.001164 0.000101 23 H 0.371583 -0.038929 0.004842 -0.000009 0.002693 0.000198 7 8 9 10 11 12 1 C -0.041573 0.351128 -0.037691 -0.033142 0.004249 -0.003002 2 C -0.002586 -0.048618 0.005298 -0.004633 -0.000060 0.001869 3 C -0.000548 -0.004538 -0.000135 0.000052 0.000162 -0.004228 4 C -0.004538 -0.000114 0.000092 -0.000102 -0.000079 0.002462 5 C -0.040980 -0.012210 -0.001074 0.000183 0.004983 -0.005410 6 C 0.345791 -0.030707 -0.002795 0.004135 -0.034225 -0.042501 7 C 5.097256 0.349442 -0.034822 -0.033025 0.373590 0.378859 8 C 0.349442 5.070134 0.372958 0.365003 -0.031134 -0.036440 9 H -0.034822 0.372958 0.573899 -0.032228 -0.006714 0.005041 10 H -0.033025 0.365003 -0.032228 0.554769 -0.001004 -0.006060 11 H 0.373590 -0.031134 -0.006714 -0.001004 0.565164 -0.032136 12 H 0.378859 -0.036440 0.005041 -0.006060 -0.032136 0.558465 13 H -0.039353 -0.000204 0.002436 -0.000139 -0.006799 0.005463 14 Cl -0.064467 0.004877 -0.000102 -0.000095 0.000506 -0.000911 15 S -0.022664 -0.049130 0.001583 0.006115 -0.000752 0.000296 16 H 0.004842 -0.000009 -0.000019 0.000010 -0.000125 -0.000105 17 H -0.000135 0.000092 0.000000 -0.000002 0.000004 -0.000020 18 H 0.000052 -0.000102 -0.000002 -0.000003 -0.000017 0.000198 19 H 0.000162 -0.000079 0.000004 -0.000017 -0.000005 0.000209 20 H -0.004228 0.002462 -0.000020 0.000198 0.000209 0.007644 21 Cl -0.000046 -0.005283 -0.000116 0.008442 -0.000008 0.000336 22 H -0.000145 0.004939 -0.000144 0.000063 0.000004 -0.000015 23 H 0.004233 -0.033261 -0.004545 -0.002670 -0.000112 -0.000102 13 14 15 16 17 18 1 C -0.001164 0.000060 0.240620 0.002693 -0.001074 0.000183 2 C 0.000101 -0.000090 -0.039772 0.000198 -0.002795 0.004135 3 C -0.000145 -0.000046 -0.022664 0.004233 -0.034822 -0.033025 4 C 0.004939 -0.005283 -0.049130 -0.033261 0.372958 0.365003 5 C -0.046272 -0.056944 0.240620 0.371583 -0.037691 -0.033142 6 C 0.372086 0.225861 -0.039772 -0.038929 0.005298 -0.004633 7 C -0.039353 -0.064467 -0.022664 0.004842 -0.000135 0.000052 8 C -0.000204 0.004877 -0.049130 -0.000009 0.000092 -0.000102 9 H 0.002436 -0.000102 0.001583 -0.000019 0.000000 -0.000002 10 H -0.000139 -0.000095 0.006115 0.000010 -0.000002 -0.000003 11 H -0.006799 0.000506 -0.000752 -0.000125 0.000004 -0.000017 12 H 0.005463 -0.000911 0.000296 -0.000105 -0.000020 0.000198 13 H 0.556941 -0.048274 0.003142 -0.004279 -0.000144 0.000063 14 Cl -0.048274 17.035876 0.006748 -0.001019 -0.000116 0.008442 15 S 0.003142 0.006748 15.692206 -0.040045 0.001583 0.006115 16 H -0.004279 -0.001019 -0.040045 0.554108 -0.004545 -0.002670 17 H -0.000144 -0.000116 0.001583 -0.004545 0.573899 -0.032228 18 H 0.000063 0.008442 0.006115 -0.002670 -0.032228 0.554769 19 H 0.000004 -0.000008 -0.000752 -0.000112 -0.006714 -0.001004 20 H -0.000015 0.000336 0.000296 -0.000102 0.005041 -0.006060 21 Cl -0.000001 -0.000002 0.006748 0.000009 -0.000102 -0.000095 22 H -0.000001 -0.000001 0.003142 -0.000028 0.002436 -0.000139 23 H -0.000028 0.000009 -0.040045 -0.000069 -0.000019 0.000010 19 20 21 22 23 1 C 0.004983 -0.005410 -0.056944 -0.046272 0.371583 2 C -0.034225 -0.042501 0.225861 0.372086 -0.038929 3 C 0.373590 0.378859 -0.064467 -0.039353 0.004842 4 C -0.031134 -0.036440 0.004877 -0.000204 -0.000009 5 C 0.004249 -0.003002 0.000060 -0.001164 0.002693 6 C -0.000060 0.001869 -0.000090 0.000101 0.000198 7 C 0.000162 -0.004228 -0.000046 -0.000145 0.004233 8 C -0.000079 0.002462 -0.005283 0.004939 -0.033261 9 H 0.000004 -0.000020 -0.000116 -0.000144 -0.004545 10 H -0.000017 0.000198 0.008442 0.000063 -0.002670 11 H -0.000005 0.000209 -0.000008 0.000004 -0.000112 12 H 0.000209 0.007644 0.000336 -0.000015 -0.000102 13 H 0.000004 -0.000015 -0.000001 -0.000001 -0.000028 14 Cl -0.000008 0.000336 -0.000002 -0.000001 0.000009 15 S -0.000752 0.000296 0.006748 0.003142 -0.040045 16 H -0.000112 -0.000102 0.000009 -0.000028 -0.000069 17 H -0.006714 0.005041 -0.000102 0.002436 -0.000019 18 H -0.001004 -0.006060 -0.000095 -0.000139 0.000010 19 H 0.565164 -0.032136 0.000506 -0.006799 -0.000125 20 H -0.032136 0.558465 -0.000911 0.005463 -0.000105 21 Cl 0.000506 -0.000911 17.035876 -0.048274 -0.001019 22 H -0.006799 0.005463 -0.048274 0.556941 -0.004279 23 H -0.000125 -0.000105 -0.001019 -0.004279 0.554108 Mulliken charges: 1 1 C -0.256669 2 C -0.208326 3 C -0.265118 4 C -0.269207 5 C -0.256669 6 C -0.208326 7 C -0.265118 8 C -0.269207 9 H 0.159097 10 H 0.174151 11 H 0.164298 12 H 0.170091 13 H 0.201643 14 Cl -0.105356 15 S 0.095511 16 H 0.187641 17 H 0.159097 18 H 0.174151 19 H 0.164298 20 H 0.170091 21 Cl -0.105356 22 H 0.201643 23 H 0.187641 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.069028 2 C -0.006683 3 C 0.069271 4 C 0.064040 5 C -0.069028 6 C -0.006683 7 C 0.069271 8 C 0.064040 14 Cl -0.105356 15 S 0.095511 21 Cl -0.105356 APT charges: 1 1 C 0.129265 2 C 0.477426 3 C 0.024701 4 C 0.073217 5 C 0.129265 6 C 0.477426 7 C 0.024701 8 C 0.073217 9 H -0.025477 10 H -0.016609 11 H -0.020011 12 H -0.003387 13 H -0.043676 14 Cl -0.448497 15 S -0.260634 16 H -0.016633 17 H -0.025477 18 H -0.016609 19 H -0.020011 20 H -0.003387 21 Cl -0.448497 22 H -0.043676 23 H -0.016633 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.112632 2 C 0.433750 3 C 0.001303 4 C 0.031130 5 C 0.112632 6 C 0.433750 7 C 0.001303 8 C 0.031130 14 Cl -0.448497 15 S -0.260634 21 Cl -0.448497 Electronic spatial extent (au): = 2600.2395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.7623 Tot= 0.7623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.9240 YY= -98.1744 ZZ= -92.0851 XY= 4.7481 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4705 YY= -6.7799 ZZ= -0.6906 XY= 4.7481 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -15.7727 XYY= -0.0000 XXY= -0.0000 XXZ= 0.3372 XZZ= -0.0000 YZZ= -0.0000 YYZ= 18.0385 XYZ= -7.9445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -711.2515 YYYY= -2071.5730 ZZZZ= -758.9987 XXXY= 197.3870 XXXZ= 0.0000 YYYX= 235.5283 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -442.6086 XXZZ= -234.8285 YYZZ= -445.8710 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 53.0904 N-N= 9.678539419573D+02 E-N=-5.790545978941D+03 KE= 1.623437045795D+03 Symmetry A KE= 9.341035748249D+02 Symmetry B KE= 6.893334709699D+02 Exact polarizability: 107.806 -16.237 129.577 0.000 0.000 109.651 Approx polarizability: 162.772 -26.438 180.619 0.000 0.000 177.945 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.5087 -0.0048 -0.0045 -0.0037 5.4274 9.7051 Low frequencies --- 66.9570 122.3129 215.6577 Diagonal vibrational polarizability: 5.9224855 16.0448111 10.8264629 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 B A Frequencies -- 66.9566 122.3060 215.6576 Red. masses -- 10.4919 4.5901 5.5696 Frc consts -- 0.0277 0.0405 0.1526 IR Inten -- 0.8467 2.4642 2.2270 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.10 -0.03 -0.01 0.04 -0.11 -0.05 -0.01 2 6 0.03 -0.05 0.00 0.01 -0.07 0.08 -0.13 0.04 -0.06 3 6 0.10 -0.09 -0.11 -0.12 -0.17 0.14 -0.04 0.13 -0.12 4 6 0.07 -0.04 -0.20 -0.06 -0.05 0.04 0.05 0.17 -0.09 5 6 -0.02 -0.03 -0.10 -0.03 -0.01 -0.04 0.11 0.05 -0.01 6 6 -0.03 0.05 0.00 0.01 -0.07 -0.08 0.13 -0.04 -0.06 7 6 -0.10 0.09 -0.11 -0.12 -0.17 -0.14 0.04 -0.13 -0.12 8 6 -0.07 0.04 -0.20 -0.06 -0.05 -0.04 -0.05 -0.17 -0.09 9 1 0.02 0.02 -0.27 -0.09 0.06 -0.08 0.03 -0.21 -0.15 10 1 -0.16 0.03 -0.26 -0.03 -0.09 0.02 -0.14 -0.27 -0.08 11 1 -0.10 0.08 -0.11 -0.15 -0.22 -0.32 0.10 -0.20 -0.15 12 1 -0.17 0.15 -0.10 -0.23 -0.29 -0.03 -0.02 -0.10 -0.10 13 1 0.02 -0.06 0.07 0.13 -0.16 -0.07 0.23 -0.04 -0.12 14 17 -0.03 0.25 0.21 0.11 0.11 0.04 -0.10 -0.11 0.11 15 16 -0.00 0.00 -0.10 -0.06 0.02 -0.00 0.00 -0.00 0.00 16 1 -0.09 -0.10 -0.10 -0.01 0.04 -0.07 0.15 0.12 -0.04 17 1 -0.02 -0.02 -0.27 -0.09 0.06 0.08 -0.03 0.21 -0.15 18 1 0.16 -0.03 -0.26 -0.03 -0.09 -0.02 0.14 0.27 -0.08 19 1 0.10 -0.08 -0.11 -0.15 -0.22 0.32 -0.10 0.20 -0.15 20 1 0.17 -0.15 -0.10 -0.23 -0.29 0.03 0.02 0.10 -0.10 21 17 0.03 -0.25 0.21 0.11 0.11 -0.04 0.10 0.11 0.11 22 1 -0.02 0.06 0.07 0.13 -0.16 0.07 -0.23 0.04 -0.12 23 1 0.09 0.10 -0.10 -0.01 0.04 0.07 -0.15 -0.12 -0.04 4 5 6 B B A Frequencies -- 228.9057 264.1391 266.8204 Red. masses -- 3.4014 5.6966 4.1925 Frc consts -- 0.1050 0.2342 0.1759 IR Inten -- 4.4439 3.0015 0.9584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.06 -0.06 -0.05 0.11 0.07 0.11 -0.06 2 6 -0.09 -0.00 -0.07 -0.01 -0.07 0.04 0.01 0.16 -0.07 3 6 -0.04 0.06 -0.08 0.11 -0.05 -0.06 -0.04 0.06 -0.09 4 6 -0.09 -0.09 0.12 0.01 -0.17 -0.04 -0.14 -0.12 0.04 5 6 -0.08 -0.04 0.06 -0.06 -0.05 -0.11 -0.07 -0.11 -0.06 6 6 -0.09 -0.00 0.07 -0.01 -0.07 -0.04 -0.01 -0.16 -0.07 7 6 -0.04 0.06 0.08 0.11 -0.05 0.06 0.04 -0.06 -0.09 8 6 -0.09 -0.09 -0.12 0.01 -0.17 0.04 0.14 0.12 0.04 9 1 0.08 -0.24 -0.19 0.11 -0.25 -0.01 -0.04 0.26 0.13 10 1 -0.27 -0.11 -0.25 -0.10 -0.24 0.01 0.33 0.15 0.17 11 1 -0.01 0.10 0.23 0.18 -0.04 0.24 -0.07 0.03 -0.13 12 1 -0.01 0.23 -0.02 0.24 0.05 -0.06 0.11 -0.18 -0.07 13 1 -0.15 -0.00 0.11 -0.06 -0.11 0.02 0.02 -0.25 -0.01 14 17 0.08 0.02 -0.06 -0.04 0.01 0.09 0.06 -0.05 0.09 15 16 0.07 0.01 0.00 0.04 0.27 0.00 0.00 0.00 -0.05 16 1 -0.08 -0.07 0.10 -0.12 -0.03 -0.21 -0.01 -0.04 -0.07 17 1 0.08 -0.24 0.19 0.11 -0.25 0.01 0.04 -0.26 0.13 18 1 -0.27 -0.11 0.25 -0.10 -0.24 -0.01 -0.33 -0.15 0.17 19 1 -0.01 0.10 -0.23 0.18 -0.04 -0.24 0.07 -0.03 -0.13 20 1 -0.01 0.23 0.02 0.24 0.05 0.06 -0.11 0.18 -0.07 21 17 0.08 0.02 0.06 -0.04 0.01 -0.09 -0.06 0.05 0.09 22 1 -0.15 -0.00 -0.11 -0.06 -0.11 -0.02 -0.02 0.25 -0.01 23 1 -0.08 -0.07 -0.10 -0.12 -0.03 0.21 0.01 0.04 -0.07 7 8 9 A A B Frequencies -- 293.2227 308.9775 325.1103 Red. masses -- 3.2032 3.6881 3.3170 Frc consts -- 0.1623 0.2074 0.2066 IR Inten -- 0.0459 0.1255 3.1820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.02 0.03 0.03 0.07 -0.04 -0.01 -0.04 2 6 -0.03 -0.01 -0.11 0.06 0.04 0.02 -0.05 0.01 -0.10 3 6 -0.01 0.09 -0.06 0.21 0.11 -0.09 -0.12 -0.06 -0.09 4 6 0.01 -0.01 0.15 0.09 -0.02 -0.05 -0.01 0.07 -0.12 5 6 0.06 0.06 0.02 -0.03 -0.03 0.07 -0.04 -0.01 0.04 6 6 0.03 0.01 -0.11 -0.06 -0.04 0.02 -0.05 0.01 0.10 7 6 0.01 -0.09 -0.06 -0.21 -0.11 -0.09 -0.12 -0.06 0.09 8 6 -0.01 0.01 0.15 -0.09 0.02 -0.05 -0.01 0.07 0.12 9 1 -0.22 0.14 0.29 -0.06 0.14 -0.17 -0.18 0.15 0.24 10 1 0.22 0.07 0.29 -0.11 -0.03 -0.04 0.17 0.19 0.16 11 1 0.03 -0.15 -0.13 -0.27 -0.14 -0.28 -0.20 -0.08 -0.12 12 1 0.04 -0.21 -0.02 -0.33 -0.18 0.01 -0.23 -0.20 0.20 13 1 0.10 0.03 -0.16 0.05 -0.06 -0.04 -0.04 0.01 0.09 14 17 -0.06 0.10 -0.03 0.05 -0.01 -0.03 0.04 -0.05 0.02 15 16 0.00 0.00 0.04 0.00 0.00 0.13 0.12 0.10 0.00 16 1 0.09 0.10 0.01 -0.08 -0.06 0.05 -0.08 -0.08 0.06 17 1 0.22 -0.14 0.29 0.06 -0.14 -0.17 -0.18 0.15 -0.24 18 1 -0.22 -0.07 0.29 0.11 0.03 -0.04 0.17 0.19 -0.16 19 1 -0.03 0.15 -0.13 0.27 0.14 -0.28 -0.20 -0.08 0.12 20 1 -0.04 0.21 -0.02 0.33 0.18 0.01 -0.23 -0.20 -0.20 21 17 0.06 -0.10 -0.03 -0.05 0.01 -0.03 0.04 -0.05 -0.02 22 1 -0.10 -0.03 -0.16 -0.05 0.06 -0.04 -0.04 0.01 -0.09 23 1 -0.09 -0.10 0.01 0.08 0.06 0.05 -0.08 -0.08 -0.06 10 11 12 B A A Frequencies -- 332.2091 398.4291 433.9464 Red. masses -- 8.7443 5.7622 4.2049 Frc consts -- 0.5686 0.5389 0.4665 IR Inten -- 12.6941 1.2048 1.0971 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.16 0.05 -0.16 0.08 -0.05 0.07 0.08 0.03 2 6 -0.08 -0.04 0.07 -0.10 -0.05 -0.05 0.03 0.13 -0.04 3 6 0.03 -0.08 -0.06 -0.08 -0.20 -0.12 -0.12 0.01 -0.02 4 6 0.03 -0.07 -0.16 0.14 -0.15 -0.03 -0.13 0.06 -0.07 5 6 0.03 -0.16 -0.05 0.16 -0.08 -0.05 -0.07 -0.08 0.03 6 6 -0.08 -0.04 -0.07 0.10 0.05 -0.05 -0.03 -0.13 -0.04 7 6 0.03 -0.08 0.06 0.08 0.20 -0.12 0.12 -0.01 -0.02 8 6 0.03 -0.07 0.16 -0.14 0.15 -0.03 0.13 -0.06 -0.07 9 1 -0.12 -0.02 0.28 -0.23 0.14 0.08 0.35 -0.15 -0.24 10 1 0.20 0.05 0.20 -0.03 0.13 0.08 -0.12 -0.22 -0.15 11 1 0.07 -0.10 0.10 0.15 0.18 -0.01 0.07 0.09 0.13 12 1 0.14 -0.13 0.03 0.09 0.27 -0.17 0.24 0.03 -0.11 13 1 -0.14 0.01 -0.08 0.07 0.03 -0.02 -0.07 -0.11 -0.03 14 17 -0.10 0.20 -0.11 0.04 -0.04 0.01 -0.04 0.07 -0.04 15 16 0.20 -0.14 -0.00 -0.00 -0.00 0.20 -0.00 -0.00 0.19 16 1 0.02 -0.26 0.04 0.04 -0.06 -0.21 -0.03 0.00 -0.02 17 1 -0.12 -0.02 -0.28 0.23 -0.14 0.08 -0.35 0.15 -0.24 18 1 0.20 0.05 -0.20 0.03 -0.13 0.08 0.12 0.22 -0.15 19 1 0.07 -0.10 -0.10 -0.15 -0.18 -0.01 -0.07 -0.09 0.13 20 1 0.14 -0.13 -0.03 -0.09 -0.27 -0.17 -0.24 -0.03 -0.11 21 17 -0.10 0.20 0.11 -0.04 0.04 0.01 0.04 -0.07 -0.04 22 1 -0.14 0.01 0.08 -0.07 -0.03 -0.02 0.07 0.11 -0.03 23 1 0.02 -0.26 -0.04 -0.04 0.06 -0.21 0.03 -0.00 -0.02 13 14 15 B B A Frequencies -- 471.9105 623.0607 647.4617 Red. masses -- 2.2592 4.6874 2.4853 Frc consts -- 0.2964 1.0721 0.6138 IR Inten -- 7.0314 33.1578 0.0121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.01 0.04 0.03 0.23 -0.04 0.05 0.08 2 6 -0.06 -0.07 0.09 0.02 0.17 0.09 0.12 0.09 -0.09 3 6 0.03 0.07 0.09 -0.05 0.05 -0.03 0.02 0.00 -0.00 4 6 -0.09 0.07 -0.01 -0.17 -0.01 -0.09 0.13 0.04 0.05 5 6 -0.04 -0.03 0.01 0.04 0.03 -0.23 0.04 -0.05 0.08 6 6 -0.06 -0.07 -0.09 0.02 0.17 -0.09 -0.12 -0.09 -0.09 7 6 0.03 0.07 -0.09 -0.05 0.05 0.03 -0.02 -0.00 -0.00 8 6 -0.09 0.07 0.01 -0.17 -0.01 0.09 -0.13 -0.04 0.05 9 1 -0.29 0.15 0.16 0.10 -0.05 -0.16 -0.05 -0.03 -0.04 10 1 0.14 0.13 0.15 -0.45 -0.14 -0.02 -0.21 -0.13 0.06 11 1 0.08 0.14 0.20 0.10 -0.13 -0.06 0.09 0.07 0.40 12 1 0.24 0.20 -0.26 -0.12 0.03 0.07 0.28 0.16 -0.23 13 1 -0.02 -0.13 -0.07 -0.03 0.11 -0.00 -0.06 -0.10 -0.12 14 17 0.03 -0.02 0.02 0.02 -0.04 0.03 0.02 0.00 0.01 15 16 0.05 -0.00 -0.00 0.09 -0.08 0.00 0.00 -0.00 -0.06 16 1 0.05 0.04 0.04 0.10 -0.01 -0.14 0.04 -0.06 0.10 17 1 -0.29 0.15 -0.16 0.10 -0.05 0.16 0.05 0.03 -0.04 18 1 0.14 0.13 -0.15 -0.45 -0.14 0.02 0.21 0.13 0.06 19 1 0.08 0.14 -0.20 0.10 -0.13 0.06 -0.09 -0.07 0.40 20 1 0.24 0.20 0.26 -0.12 0.03 -0.07 -0.28 -0.16 -0.23 21 17 0.03 -0.02 -0.02 0.02 -0.04 -0.03 -0.02 -0.00 0.01 22 1 -0.02 -0.13 0.07 -0.03 0.11 0.00 0.06 0.10 -0.12 23 1 0.05 0.04 -0.04 0.10 -0.01 0.14 -0.04 0.06 0.10 16 17 18 A B B Frequencies -- 679.6969 714.3194 740.9149 Red. masses -- 4.8304 5.0479 4.0650 Frc consts -- 1.3148 1.5176 1.3148 IR Inten -- 33.8302 3.0756 54.0567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.23 0.10 -0.24 0.26 -0.07 -0.03 -0.00 -0.01 2 6 -0.13 0.11 0.15 -0.01 0.02 0.02 0.24 -0.04 -0.18 3 6 -0.03 0.00 -0.00 0.10 -0.09 0.01 0.04 -0.01 0.04 4 6 0.02 -0.05 0.03 0.02 -0.03 -0.03 -0.18 -0.04 -0.01 5 6 0.15 -0.23 0.10 -0.24 0.26 0.07 -0.03 -0.00 0.01 6 6 0.13 -0.11 0.15 -0.01 0.02 -0.02 0.24 -0.04 0.18 7 6 0.03 -0.00 -0.00 0.10 -0.09 -0.01 0.04 -0.01 -0.04 8 6 -0.02 0.05 0.03 0.02 -0.03 0.03 -0.18 -0.04 0.01 9 1 0.11 -0.01 -0.07 0.05 -0.14 0.07 -0.32 0.09 0.07 10 1 -0.20 -0.18 0.07 -0.06 -0.24 0.13 0.01 -0.04 0.16 11 1 -0.06 -0.03 -0.25 0.05 -0.05 -0.04 0.21 -0.14 0.02 12 1 -0.17 -0.12 0.15 0.15 -0.17 0.00 -0.12 0.19 -0.05 13 1 0.07 -0.06 0.15 0.09 0.04 -0.09 0.23 -0.04 0.19 14 17 -0.03 0.04 -0.05 -0.00 -0.01 0.01 -0.03 0.02 -0.04 15 16 0.00 -0.00 -0.11 0.10 -0.10 0.00 0.02 0.02 0.00 16 1 0.16 -0.23 0.10 -0.27 0.28 0.02 0.06 0.10 -0.01 17 1 -0.11 0.01 -0.07 0.05 -0.14 -0.07 -0.32 0.09 -0.07 18 1 0.20 0.18 0.07 -0.06 -0.24 -0.13 0.01 -0.04 -0.16 19 1 0.06 0.03 -0.25 0.05 -0.05 0.04 0.21 -0.14 -0.02 20 1 0.17 0.12 0.15 0.15 -0.17 -0.00 -0.12 0.19 0.05 21 17 0.03 -0.04 -0.05 -0.00 -0.01 -0.01 -0.03 0.02 0.04 22 1 -0.07 0.06 0.15 0.09 0.04 0.09 0.23 -0.04 -0.19 23 1 -0.16 0.23 0.10 -0.27 0.28 -0.02 0.06 0.10 0.01 19 20 21 A A B Frequencies -- 762.3804 800.7958 817.3352 Red. masses -- 2.0766 3.4141 3.1185 Frc consts -- 0.7111 1.2900 1.2274 IR Inten -- 18.4841 0.1262 53.6901 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.04 0.06 -0.04 0.21 0.02 -0.06 -0.13 2 6 -0.06 0.11 0.12 -0.00 -0.09 0.05 -0.03 0.22 0.06 3 6 0.02 0.03 -0.01 -0.04 -0.06 -0.18 0.04 -0.04 0.04 4 6 0.05 0.03 -0.05 -0.08 0.02 -0.03 -0.04 -0.11 0.01 5 6 -0.05 0.04 -0.04 -0.06 0.04 0.21 0.02 -0.06 0.13 6 6 0.06 -0.11 0.12 0.00 0.09 0.05 -0.03 0.22 -0.06 7 6 -0.02 -0.03 -0.01 0.04 0.06 -0.18 0.04 -0.04 -0.04 8 6 -0.05 -0.03 -0.05 0.08 -0.02 -0.03 -0.04 -0.11 -0.01 9 1 -0.32 0.15 0.11 -0.02 0.20 -0.06 -0.27 -0.04 0.18 10 1 0.26 0.09 0.10 0.20 -0.10 0.14 0.23 -0.01 0.12 11 1 0.05 0.04 0.31 0.07 0.11 -0.02 0.23 -0.21 -0.05 12 1 0.05 0.25 -0.16 0.04 0.21 -0.25 -0.01 0.04 -0.05 13 1 0.09 -0.12 0.12 0.14 0.10 -0.04 -0.01 0.25 -0.08 14 17 -0.02 0.01 -0.02 0.00 -0.01 -0.00 0.01 -0.01 0.01 15 16 0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.03 0.02 0.00 16 1 -0.07 0.04 -0.07 -0.02 -0.04 0.35 -0.05 -0.17 0.18 17 1 0.32 -0.15 0.11 0.02 -0.20 -0.06 -0.27 -0.04 -0.18 18 1 -0.26 -0.09 0.10 -0.20 0.10 0.14 0.23 -0.01 -0.12 19 1 -0.05 -0.04 0.31 -0.07 -0.11 -0.02 0.23 -0.21 0.05 20 1 -0.05 -0.25 -0.16 -0.04 -0.21 -0.25 -0.01 0.04 0.05 21 17 0.02 -0.01 -0.02 -0.00 0.01 -0.00 0.01 -0.01 -0.01 22 1 -0.09 0.12 0.12 -0.14 -0.10 -0.04 -0.01 0.25 0.08 23 1 0.07 -0.04 -0.07 0.02 0.04 0.35 -0.05 -0.17 -0.18 22 23 24 B B A Frequencies -- 871.5931 911.0790 928.4342 Red. masses -- 2.5867 1.7729 2.2970 Frc consts -- 1.1578 0.8671 1.1666 IR Inten -- 3.9864 13.1721 0.2869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 0.09 0.03 0.06 0.08 -0.04 0.13 -0.05 2 6 -0.02 0.03 -0.07 -0.02 0.03 -0.04 0.09 -0.10 0.02 3 6 0.04 0.12 0.14 -0.09 -0.06 0.00 -0.05 0.07 0.01 4 6 0.09 -0.04 0.01 0.06 -0.06 0.04 -0.01 0.09 -0.06 5 6 -0.10 -0.07 -0.09 0.03 0.06 -0.08 0.04 -0.13 -0.05 6 6 -0.02 0.03 0.07 -0.02 0.03 0.04 -0.09 0.10 0.02 7 6 0.04 0.12 -0.14 -0.09 -0.06 -0.00 0.05 -0.07 0.01 8 6 0.09 -0.04 -0.01 0.06 -0.06 -0.04 0.01 -0.09 -0.06 9 1 -0.01 0.00 0.06 -0.12 0.25 -0.05 -0.26 0.06 0.12 10 1 0.17 -0.12 0.12 0.26 -0.04 0.11 0.30 -0.13 0.20 11 1 -0.08 0.12 -0.39 -0.01 0.03 0.37 0.12 -0.15 0.00 12 1 -0.22 0.03 0.03 0.02 0.31 -0.22 -0.05 0.05 0.00 13 1 -0.15 -0.02 0.20 0.03 0.01 0.03 -0.24 0.14 0.07 14 17 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 15 16 0.02 -0.01 0.00 0.01 -0.02 0.00 -0.00 0.00 0.02 16 1 -0.21 -0.14 -0.14 -0.08 0.00 -0.14 -0.05 -0.29 0.03 17 1 -0.01 0.00 -0.06 -0.12 0.25 0.05 0.26 -0.06 0.12 18 1 0.17 -0.12 -0.12 0.26 -0.04 -0.11 -0.30 0.13 0.20 19 1 -0.08 0.12 0.39 -0.01 0.03 -0.37 -0.12 0.15 0.00 20 1 -0.22 0.03 -0.03 0.02 0.31 0.22 0.05 -0.05 0.00 21 17 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 22 1 -0.15 -0.02 -0.20 0.03 0.01 -0.03 0.24 -0.14 0.07 23 1 -0.21 -0.14 0.14 -0.08 0.00 0.14 0.05 0.29 0.03 25 26 27 A B A Frequencies -- 963.1237 1021.6293 1022.0949 Red. masses -- 2.4951 1.8106 2.1049 Frc consts -- 1.3636 1.1134 1.2956 IR Inten -- 5.4130 6.7185 0.4499 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.02 0.02 -0.01 0.01 0.05 -0.06 0.03 0.04 2 6 -0.05 -0.05 0.01 0.00 -0.03 0.05 -0.06 -0.05 -0.05 3 6 -0.11 0.08 -0.01 0.06 0.00 -0.10 0.05 0.10 0.09 4 6 0.12 -0.08 0.02 -0.02 -0.01 0.12 -0.05 -0.08 -0.08 5 6 -0.15 -0.02 0.02 -0.01 0.01 -0.05 0.06 -0.03 0.04 6 6 0.05 0.05 0.01 0.00 -0.03 -0.05 0.06 0.05 -0.05 7 6 0.11 -0.08 -0.01 0.06 0.00 0.10 -0.05 -0.10 0.09 8 6 -0.12 0.08 0.02 -0.02 -0.01 -0.12 0.05 0.08 -0.08 9 1 0.04 0.07 -0.14 -0.27 0.10 0.07 0.03 0.20 -0.13 10 1 -0.24 0.01 -0.03 0.27 0.20 -0.05 0.08 0.25 -0.20 11 1 0.30 -0.28 -0.05 0.06 -0.10 -0.14 0.06 -0.08 0.35 12 1 0.11 -0.12 0.01 -0.17 -0.04 0.24 0.16 0.07 -0.08 13 1 0.03 0.02 0.05 -0.26 0.03 0.05 0.22 0.08 -0.17 14 17 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 15 16 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 16 1 -0.34 -0.13 -0.09 0.07 0.20 -0.16 0.10 -0.07 0.13 17 1 -0.04 -0.07 -0.14 -0.27 0.10 -0.07 -0.03 -0.20 -0.13 18 1 0.24 -0.01 -0.03 0.27 0.20 0.05 -0.08 -0.25 -0.20 19 1 -0.30 0.28 -0.05 0.06 -0.10 0.14 -0.06 0.08 0.35 20 1 -0.11 0.12 0.01 -0.17 -0.04 -0.24 -0.16 -0.07 -0.08 21 17 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 22 1 -0.03 -0.02 0.05 -0.26 0.03 -0.05 -0.22 -0.08 -0.17 23 1 0.34 0.13 -0.09 0.07 0.20 0.16 -0.10 0.07 0.13 28 29 30 B A B Frequencies -- 1089.8479 1103.5006 1117.9266 Red. masses -- 2.3508 2.3825 1.5834 Frc consts -- 1.6451 1.7093 1.1659 IR Inten -- 0.6862 5.4364 2.4306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.06 0.02 0.06 -0.10 0.08 0.07 0.01 2 6 -0.07 0.04 -0.08 -0.04 -0.10 0.04 -0.08 -0.04 -0.04 3 6 0.10 -0.12 0.03 0.11 0.03 -0.07 0.04 0.01 0.02 4 6 -0.02 0.12 0.05 -0.06 0.01 0.12 -0.03 -0.04 -0.02 5 6 -0.02 -0.03 -0.06 -0.02 -0.06 -0.10 0.08 0.07 -0.01 6 6 -0.07 0.04 0.08 0.04 0.10 0.04 -0.08 -0.04 0.04 7 6 0.10 -0.12 -0.03 -0.11 -0.03 -0.07 0.04 0.01 -0.02 8 6 -0.02 0.12 -0.05 0.06 -0.01 0.12 -0.03 -0.04 0.02 9 1 0.09 0.25 -0.24 0.25 -0.06 -0.05 -0.06 0.00 0.02 10 1 -0.11 0.07 -0.08 -0.18 -0.23 0.10 0.01 -0.34 0.28 11 1 0.24 -0.22 0.03 0.02 -0.00 0.28 -0.07 0.08 -0.09 12 1 0.15 -0.07 -0.08 0.08 0.18 -0.25 -0.08 -0.00 0.04 13 1 -0.19 -0.01 0.20 0.18 -0.14 0.17 -0.23 0.05 0.06 14 17 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 16 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 16 1 -0.00 -0.21 0.16 -0.02 -0.06 -0.10 0.34 0.10 0.26 17 1 0.09 0.25 0.24 -0.25 0.06 -0.05 -0.06 0.00 -0.02 18 1 -0.11 0.07 0.08 0.18 0.23 0.10 0.01 -0.34 -0.28 19 1 0.24 -0.22 -0.03 -0.02 0.00 0.28 -0.07 0.08 0.09 20 1 0.15 -0.07 0.08 -0.08 -0.18 -0.25 -0.08 -0.00 -0.04 21 17 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 -0.19 -0.01 -0.20 -0.18 0.14 0.17 -0.23 0.05 -0.06 23 1 -0.00 -0.21 -0.16 0.02 0.06 -0.10 0.34 0.10 -0.26 31 32 33 A A B Frequencies -- 1158.7854 1192.3463 1200.3840 Red. masses -- 1.6141 1.5466 1.3027 Frc consts -- 1.2770 1.2955 1.1060 IR Inten -- 0.1696 0.2866 15.3601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.02 0.06 0.06 0.02 -0.05 0.01 0.07 2 6 0.07 -0.02 0.09 -0.07 -0.01 -0.06 0.03 0.03 0.02 3 6 -0.03 0.04 -0.04 0.03 -0.05 0.05 -0.00 -0.00 -0.04 4 6 0.01 -0.05 -0.03 0.01 0.06 -0.01 0.01 -0.00 0.05 5 6 0.06 0.05 -0.02 -0.06 -0.06 0.02 -0.05 0.01 -0.07 6 6 -0.07 0.02 0.09 0.07 0.01 -0.06 0.03 0.03 -0.02 7 6 0.03 -0.04 -0.04 -0.03 0.05 0.05 -0.00 -0.00 0.04 8 6 -0.01 0.05 -0.03 -0.01 -0.06 -0.01 0.01 -0.00 -0.05 9 1 0.02 -0.24 0.14 -0.11 -0.17 0.17 -0.08 -0.06 0.08 10 1 -0.05 0.05 -0.06 0.09 -0.07 0.09 0.09 0.00 0.01 11 1 -0.19 0.19 0.01 -0.20 0.19 -0.01 -0.19 0.17 0.02 12 1 0.35 -0.31 -0.08 0.03 -0.07 0.07 0.08 -0.09 0.03 13 1 0.17 -0.03 -0.02 0.34 -0.00 -0.22 0.25 -0.19 0.04 14 17 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 16 1 -0.12 -0.20 0.05 -0.29 -0.23 -0.05 0.17 -0.24 0.44 17 1 -0.02 0.24 0.14 0.11 0.17 0.17 -0.08 -0.06 -0.08 18 1 0.05 -0.05 -0.06 -0.09 0.07 0.09 0.09 0.00 -0.01 19 1 0.19 -0.19 0.01 0.20 -0.19 -0.01 -0.19 0.17 -0.02 20 1 -0.35 0.31 -0.08 -0.03 0.07 0.07 0.08 -0.09 -0.03 21 17 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 22 1 -0.17 0.03 -0.02 -0.34 0.00 -0.22 0.25 -0.19 -0.04 23 1 0.12 0.20 0.05 0.29 0.23 -0.05 0.17 -0.24 -0.44 34 35 36 A B B Frequencies -- 1221.9212 1244.4028 1284.8020 Red. masses -- 1.1398 1.2232 1.2341 Frc consts -- 1.0027 1.1160 1.2003 IR Inten -- 0.0676 13.5526 0.7634 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 -0.05 -0.02 -0.00 0.03 -0.01 0.02 2 6 0.00 -0.01 -0.01 0.05 -0.04 0.03 -0.01 0.01 -0.05 3 6 0.01 -0.04 -0.01 0.01 -0.01 -0.02 0.03 -0.02 0.00 4 6 0.02 0.04 0.01 0.01 0.02 -0.00 -0.05 -0.00 0.04 5 6 -0.03 -0.02 -0.02 -0.05 -0.02 0.00 0.03 -0.01 -0.02 6 6 -0.00 0.01 -0.01 0.05 -0.04 -0.03 -0.01 0.01 0.05 7 6 -0.01 0.04 -0.01 0.01 -0.01 0.02 0.03 -0.02 -0.00 8 6 -0.02 -0.04 0.01 0.01 0.02 0.00 -0.05 -0.00 -0.04 9 1 -0.04 -0.11 0.08 0.04 0.21 -0.15 -0.09 -0.02 0.02 10 1 0.04 0.27 -0.18 -0.03 -0.14 0.09 0.02 -0.01 0.02 11 1 0.15 -0.14 -0.07 -0.05 0.04 0.02 -0.27 0.28 0.01 12 1 0.04 -0.07 0.01 -0.20 0.20 0.04 0.25 -0.27 -0.00 13 1 0.13 -0.28 0.17 -0.13 0.36 -0.29 0.05 0.28 -0.23 14 17 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 16 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 1 0.21 -0.12 0.36 -0.05 -0.19 0.18 -0.14 -0.04 -0.20 17 1 0.04 0.11 0.08 0.04 0.21 0.15 -0.09 -0.02 -0.02 18 1 -0.04 -0.27 -0.18 -0.03 -0.14 -0.09 0.02 -0.01 -0.02 19 1 -0.15 0.14 -0.07 -0.05 0.04 -0.02 -0.27 0.28 -0.01 20 1 -0.04 0.07 0.01 -0.20 0.20 -0.04 0.25 -0.27 0.00 21 17 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 22 1 -0.13 0.28 0.17 -0.13 0.36 0.29 0.05 0.28 0.23 23 1 -0.21 0.12 0.36 -0.05 -0.19 -0.18 -0.14 -0.04 0.20 37 38 39 A A B Frequencies -- 1288.2086 1299.2154 1312.4678 Red. masses -- 1.2092 1.2696 1.2296 Frc consts -- 1.1823 1.2626 1.2480 IR Inten -- 13.8966 0.7634 6.4322 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.04 0.01 -0.05 -0.06 -0.01 0.03 0.04 2 6 -0.03 0.04 0.03 -0.02 0.01 -0.03 0.02 -0.02 -0.03 3 6 0.02 0.01 -0.04 -0.04 0.02 0.03 -0.03 -0.01 0.05 4 6 -0.00 0.00 0.04 0.02 -0.03 0.00 0.01 -0.03 -0.02 5 6 -0.02 -0.01 -0.04 -0.01 0.05 -0.06 -0.01 0.03 -0.04 6 6 0.03 -0.04 0.03 0.02 -0.01 -0.03 0.02 -0.02 0.03 7 6 -0.02 -0.01 -0.04 0.04 -0.02 0.03 -0.03 -0.01 -0.05 8 6 0.00 -0.00 0.04 -0.02 0.03 0.00 0.01 -0.03 0.02 9 1 0.04 -0.16 0.10 0.01 0.19 -0.15 0.02 -0.27 0.18 10 1 -0.05 0.14 -0.12 -0.07 -0.23 0.16 0.03 0.34 -0.24 11 1 0.04 -0.03 0.03 -0.19 0.18 -0.00 0.06 -0.05 0.04 12 1 -0.04 0.08 -0.07 -0.13 0.10 0.06 0.04 0.01 -0.10 13 1 -0.21 0.45 -0.28 -0.00 -0.07 0.04 -0.24 0.27 -0.08 14 17 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 15 16 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 16 1 0.02 -0.18 0.20 0.08 -0.28 0.39 0.15 0.01 0.17 17 1 -0.04 0.16 0.10 -0.01 -0.19 -0.15 0.02 -0.27 -0.18 18 1 0.05 -0.14 -0.12 0.07 0.23 0.16 0.03 0.34 0.24 19 1 -0.04 0.03 0.03 0.19 -0.18 -0.00 0.06 -0.05 -0.04 20 1 0.04 -0.08 -0.07 0.13 -0.10 0.06 0.04 0.01 0.10 21 17 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 22 1 0.21 -0.45 -0.28 0.00 0.07 0.04 -0.24 0.27 0.08 23 1 -0.02 0.18 0.20 -0.08 0.28 0.39 0.15 0.01 -0.17 40 41 42 B A A Frequencies -- 1326.6433 1350.1204 1378.9239 Red. masses -- 1.6230 1.2309 1.3073 Frc consts -- 1.6830 1.3220 1.4646 IR Inten -- 1.9224 0.0131 0.0707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.09 -0.01 0.06 0.04 -0.02 -0.00 -0.02 -0.03 2 6 0.05 0.06 0.02 -0.03 -0.03 0.02 0.05 0.03 0.03 3 6 -0.02 -0.06 -0.00 0.02 -0.02 0.01 0.03 -0.05 0.02 4 6 0.03 0.06 0.02 0.03 0.02 -0.02 -0.02 -0.04 -0.03 5 6 -0.06 -0.09 0.01 -0.06 -0.04 -0.02 0.00 0.02 -0.03 6 6 0.05 0.06 -0.02 0.03 0.03 0.02 -0.05 -0.03 0.03 7 6 -0.02 -0.06 0.00 -0.02 0.02 0.01 -0.03 0.05 0.02 8 6 0.03 0.06 -0.02 -0.03 -0.02 -0.02 0.02 0.04 -0.03 9 1 0.05 -0.15 0.10 -0.08 0.15 -0.08 0.01 0.00 0.01 10 1 -0.05 -0.20 0.12 -0.01 -0.12 0.09 -0.01 -0.28 0.19 11 1 -0.18 0.13 0.11 -0.10 0.10 0.01 0.32 -0.30 -0.03 12 1 0.05 0.07 -0.10 0.32 -0.32 -0.01 -0.00 -0.05 0.06 13 1 -0.21 0.07 0.14 -0.09 0.16 -0.03 0.31 0.05 -0.27 14 17 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 16 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 16 1 0.29 0.38 -0.09 0.32 0.25 0.08 0.06 -0.01 0.06 17 1 0.05 -0.15 -0.10 0.08 -0.15 -0.08 -0.01 -0.00 0.01 18 1 -0.05 -0.20 -0.12 0.01 0.12 0.09 0.01 0.28 0.19 19 1 -0.18 0.13 -0.11 0.10 -0.10 0.01 -0.32 0.30 -0.03 20 1 0.05 0.07 0.10 -0.32 0.32 -0.01 0.00 0.05 0.06 21 17 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 1 -0.21 0.07 -0.14 0.09 -0.16 -0.03 -0.31 -0.05 -0.27 23 1 0.29 0.38 0.09 -0.32 -0.25 0.08 -0.06 0.01 0.06 43 44 45 B A B Frequencies -- 1387.9485 1407.9699 1410.5090 Red. masses -- 1.3601 1.3673 1.3133 Frc consts -- 1.5438 1.5969 1.5394 IR Inten -- 5.3459 3.2124 0.5596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.02 -0.05 -0.02 -0.02 -0.03 -0.01 -0.03 2 6 -0.02 -0.01 -0.04 0.01 0.02 0.02 0.02 0.02 0.01 3 6 -0.06 0.07 -0.01 0.01 -0.05 -0.00 0.01 0.01 0.00 4 6 0.03 -0.00 0.03 -0.01 0.08 0.05 -0.00 -0.09 -0.06 5 6 -0.04 -0.04 -0.02 0.05 0.02 -0.02 -0.03 -0.01 0.03 6 6 -0.02 -0.01 0.04 -0.01 -0.02 0.02 0.02 0.02 -0.01 7 6 -0.06 0.07 0.01 -0.01 0.05 -0.00 0.01 0.01 -0.00 8 6 0.03 -0.00 -0.03 0.01 -0.08 0.05 -0.00 -0.09 0.06 9 1 0.00 0.11 -0.06 0.03 0.43 -0.31 0.03 0.41 -0.30 10 1 0.06 -0.14 0.10 0.02 0.15 -0.12 0.01 0.20 -0.16 11 1 0.28 -0.27 -0.01 0.06 -0.03 -0.03 -0.14 0.15 -0.03 12 1 0.24 -0.26 0.01 0.13 -0.19 0.03 0.13 -0.13 -0.01 13 1 0.16 0.13 -0.21 0.02 0.04 -0.06 -0.11 -0.03 0.12 14 17 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 16 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 1 0.20 0.16 0.05 -0.23 -0.22 -0.08 0.16 0.16 0.06 17 1 0.00 0.11 0.06 -0.03 -0.43 -0.31 0.03 0.41 0.30 18 1 0.06 -0.14 -0.10 -0.02 -0.15 -0.12 0.01 0.20 0.16 19 1 0.28 -0.27 0.01 -0.06 0.03 -0.03 -0.14 0.15 0.03 20 1 0.24 -0.26 -0.01 -0.13 0.19 0.03 0.13 -0.13 0.01 21 17 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 1 0.16 0.13 0.21 -0.02 -0.04 -0.06 -0.11 -0.03 -0.12 23 1 0.20 0.16 -0.05 0.23 0.22 -0.08 0.16 0.16 -0.06 46 47 48 B A B Frequencies -- 1412.1153 1420.0625 1509.6988 Red. masses -- 1.3208 1.4568 1.0758 Frc consts -- 1.5518 1.7309 1.4446 IR Inten -- 1.1573 0.1978 8.3357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 0.02 0.05 -0.03 -0.01 -0.00 -0.00 2 6 -0.07 0.01 -0.04 0.07 -0.02 0.04 0.01 0.00 0.01 3 6 0.06 -0.03 -0.00 -0.08 0.03 -0.01 -0.00 0.01 0.02 4 6 -0.00 -0.01 -0.02 0.03 0.03 0.04 -0.05 0.01 0.00 5 6 -0.02 -0.03 -0.02 -0.02 -0.05 -0.03 -0.01 -0.00 0.00 6 6 -0.07 0.01 0.04 -0.07 0.02 0.04 0.01 0.00 -0.01 7 6 0.06 -0.03 0.00 0.08 -0.03 -0.01 -0.00 0.01 -0.02 8 6 -0.00 -0.01 0.02 -0.03 -0.03 0.04 -0.05 0.01 -0.00 9 1 0.07 -0.02 -0.03 0.03 0.09 -0.11 0.32 -0.18 -0.24 10 1 0.03 0.16 -0.08 -0.00 0.18 -0.10 0.36 0.12 0.22 11 1 -0.06 0.05 -0.08 -0.13 0.16 -0.04 0.05 0.05 0.23 12 1 -0.23 0.26 0.01 -0.21 0.17 0.04 -0.14 -0.14 0.12 13 1 0.39 0.02 -0.26 0.38 0.05 -0.27 -0.02 -0.01 0.02 14 17 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 15 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 0.21 0.22 -0.04 0.19 0.20 -0.06 -0.01 0.00 0.00 17 1 0.07 -0.02 0.03 -0.03 -0.09 -0.11 0.32 -0.18 0.24 18 1 0.03 0.16 0.08 0.00 -0.18 -0.10 0.36 0.12 -0.22 19 1 -0.06 0.05 0.08 0.13 -0.16 -0.04 0.05 0.05 -0.23 20 1 -0.23 0.26 -0.01 0.21 -0.17 0.04 -0.14 -0.14 -0.12 21 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 1 0.39 0.02 0.26 -0.38 -0.05 -0.27 -0.02 -0.01 -0.02 23 1 0.21 0.22 0.04 -0.19 -0.20 -0.06 -0.01 0.00 -0.00 49 50 51 A B A Frequencies -- 1511.7230 1523.1049 1554.4114 Red. masses -- 1.0801 1.0944 1.0832 Frc consts -- 1.4543 1.4959 1.5420 IR Inten -- 0.7713 8.4653 9.9918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 3 6 0.01 -0.00 -0.01 0.02 0.01 0.05 -0.01 -0.01 -0.05 4 6 0.06 -0.01 -0.00 0.03 -0.00 0.00 -0.01 -0.00 -0.01 5 6 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 7 6 -0.01 0.00 -0.01 0.02 0.01 -0.05 0.01 0.01 -0.05 8 6 -0.06 0.01 -0.00 0.03 -0.00 -0.00 0.01 0.00 -0.01 9 1 0.36 -0.21 -0.27 -0.16 0.10 0.12 -0.05 0.01 0.05 10 1 0.41 0.13 0.25 -0.19 -0.06 -0.13 -0.05 -0.02 -0.04 11 1 0.02 0.00 0.07 0.11 0.11 0.41 0.11 0.11 0.46 12 1 -0.02 -0.06 0.03 -0.28 -0.24 0.23 -0.30 -0.31 0.26 13 1 -0.03 0.01 0.00 0.03 -0.00 -0.02 -0.01 -0.01 0.01 14 17 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 1 0.01 -0.01 0.01 0.03 0.03 -0.00 0.00 0.01 0.00 17 1 -0.36 0.21 -0.27 -0.16 0.10 -0.12 0.05 -0.01 0.05 18 1 -0.41 -0.13 0.25 -0.19 -0.06 0.13 0.05 0.02 -0.04 19 1 -0.02 -0.00 0.07 0.11 0.11 -0.41 -0.11 -0.11 0.46 20 1 0.02 0.06 0.03 -0.28 -0.24 -0.23 0.30 0.31 0.26 21 17 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 22 1 0.03 -0.01 0.00 0.03 -0.00 0.02 0.01 0.01 0.01 23 1 -0.01 0.01 0.01 0.03 0.03 0.00 -0.00 -0.01 0.00 52 53 54 A B B Frequencies -- 3058.5368 3058.5793 3081.3774 Red. masses -- 1.0611 1.0608 1.0651 Frc consts -- 5.8483 5.8468 5.9586 IR Inten -- 0.1939 32.1801 22.6081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.02 -0.02 -0.04 4 6 -0.05 0.00 -0.00 0.05 -0.00 0.00 -0.01 -0.00 0.01 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.04 8 6 0.05 -0.00 -0.00 0.05 -0.00 -0.00 -0.01 -0.00 -0.01 9 1 -0.31 -0.21 -0.31 -0.31 -0.21 -0.31 0.08 0.05 0.08 10 1 -0.25 0.26 0.33 -0.25 0.26 0.33 0.01 -0.02 -0.02 11 1 0.08 0.08 -0.03 0.08 0.08 -0.03 0.41 0.43 -0.17 12 1 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.14 -0.13 -0.26 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 14 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 0.05 0.05 0.06 -0.05 -0.05 -0.02 0.02 0.02 17 1 0.31 0.21 -0.31 -0.31 -0.21 0.31 0.08 0.05 -0.08 18 1 0.25 -0.26 0.33 -0.25 0.26 -0.33 0.01 -0.02 0.02 19 1 -0.08 -0.08 -0.03 0.08 0.08 0.03 0.41 0.43 0.17 20 1 0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.14 -0.13 0.26 21 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 23 1 0.06 -0.05 0.05 0.06 -0.05 0.05 -0.02 0.02 -0.02 55 56 57 A B A Frequencies -- 3084.0225 3095.0822 3095.3499 Red. masses -- 1.0699 1.0997 1.0957 Frc consts -- 5.9954 6.2068 6.1854 IR Inten -- 15.8761 10.1840 5.1028 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.02 -0.02 0.02 0.03 -0.02 0.02 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 3 6 0.03 0.03 0.03 0.01 0.01 -0.00 -0.01 -0.01 0.00 4 6 0.01 0.00 -0.00 0.00 -0.03 0.04 -0.00 0.03 -0.04 5 6 -0.00 0.00 0.00 0.02 -0.02 -0.02 -0.03 0.02 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 7 6 -0.03 -0.03 0.03 0.01 0.01 0.00 0.01 0.01 0.00 8 6 -0.01 -0.00 -0.00 0.00 -0.03 -0.04 0.00 -0.03 -0.04 9 1 0.07 0.04 0.06 0.25 0.15 0.23 0.19 0.12 0.18 10 1 0.03 -0.03 -0.03 -0.25 0.24 0.31 -0.21 0.21 0.27 11 1 0.43 0.45 -0.18 -0.09 -0.09 0.04 -0.06 -0.06 0.03 12 1 -0.10 -0.09 -0.18 -0.04 -0.04 -0.09 -0.03 -0.03 -0.07 13 1 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 0.04 0.05 0.06 14 17 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 16 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 1 0.05 -0.04 -0.04 -0.21 0.20 0.18 0.29 -0.28 -0.26 17 1 -0.07 -0.04 0.06 0.25 0.15 -0.23 -0.19 -0.12 0.18 18 1 -0.03 0.03 -0.03 -0.25 0.24 -0.31 0.21 -0.21 0.27 19 1 -0.43 -0.45 -0.18 -0.09 -0.09 -0.04 0.06 0.06 0.03 20 1 0.10 0.09 -0.18 -0.04 -0.04 0.09 0.03 0.03 -0.07 21 17 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 0.01 0.02 -0.02 -0.00 -0.00 0.00 -0.04 -0.05 0.06 23 1 -0.05 0.04 -0.04 -0.21 0.20 -0.18 -0.29 0.28 -0.26 58 59 60 B A B Frequencies -- 3097.8811 3098.5368 3119.3696 Red. masses -- 1.0892 1.0948 1.0943 Frc consts -- 6.1584 6.1927 6.2735 IR Inten -- 8.0130 8.6298 7.4955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 0.03 -0.02 0.02 -0.01 0.01 -0.01 2 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.02 0.02 -0.03 3 6 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.03 0.03 4 6 -0.01 -0.02 0.02 -0.01 -0.03 0.04 -0.00 -0.01 0.01 5 6 -0.03 0.03 0.03 -0.03 0.02 0.02 -0.01 0.01 0.01 6 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.02 0.03 7 6 0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.03 -0.03 -0.03 8 6 -0.01 -0.02 -0.02 0.01 0.03 0.04 -0.00 -0.01 -0.01 9 1 0.18 0.11 0.17 -0.26 -0.16 -0.24 0.11 0.07 0.10 10 1 -0.09 0.09 0.11 0.16 -0.15 -0.20 -0.06 0.06 0.07 11 1 -0.05 -0.05 0.02 0.01 0.01 -0.00 0.12 0.13 -0.06 12 1 -0.05 -0.05 -0.11 0.04 0.03 0.07 0.19 0.17 0.37 13 1 0.05 0.08 0.09 0.03 0.04 0.05 -0.19 -0.28 -0.30 14 17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 0.37 -0.35 -0.32 0.30 -0.29 -0.27 0.07 -0.07 -0.06 17 1 0.18 0.11 -0.17 0.26 0.16 -0.24 0.11 0.07 -0.10 18 1 -0.09 0.09 -0.11 -0.16 0.15 -0.20 -0.06 0.06 -0.07 19 1 -0.05 -0.05 -0.02 -0.01 -0.01 -0.00 0.12 0.13 0.06 20 1 -0.05 -0.05 0.11 -0.04 -0.03 0.07 0.19 0.17 -0.37 21 17 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 1 0.05 0.08 -0.09 -0.03 -0.04 0.05 -0.19 -0.28 0.30 23 1 0.37 -0.35 0.32 -0.30 0.29 -0.27 0.07 -0.07 0.06 61 62 63 A B A Frequencies -- 3124.8425 3135.1284 3150.5263 Red. masses -- 1.0868 1.0936 1.0929 Frc consts -- 6.2523 6.3330 6.3912 IR Inten -- 0.6468 24.9075 18.8519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.02 0.03 -0.04 -0.02 -0.03 0.03 0.01 0.02 -0.02 3 6 -0.01 -0.01 0.02 -0.03 -0.02 0.02 0.03 0.03 -0.04 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 5 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.02 -0.03 -0.04 -0.02 -0.03 -0.03 -0.01 -0.02 -0.02 7 6 0.01 0.01 0.02 -0.03 -0.02 -0.02 -0.03 -0.03 -0.04 8 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 9 1 -0.03 -0.02 -0.03 0.06 0.03 0.05 0.07 0.04 0.07 10 1 0.03 -0.03 -0.03 -0.03 0.03 0.03 -0.03 0.03 0.04 11 1 -0.03 -0.03 0.02 0.14 0.14 -0.07 0.13 0.14 -0.07 12 1 -0.12 -0.10 -0.22 0.17 0.15 0.34 0.25 0.23 0.50 13 1 0.27 0.39 0.43 0.22 0.33 0.35 0.11 0.17 0.19 14 17 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 16 1 -0.06 0.06 0.06 -0.03 0.03 0.03 -0.02 0.01 0.01 17 1 0.03 0.02 -0.03 0.06 0.03 -0.05 -0.07 -0.04 0.07 18 1 -0.03 0.03 -0.03 -0.03 0.03 -0.03 0.03 -0.03 0.04 19 1 0.03 0.03 0.02 0.14 0.14 0.07 -0.13 -0.14 -0.07 20 1 0.12 0.10 -0.22 0.17 0.15 -0.34 -0.25 -0.23 0.50 21 17 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 -0.27 -0.39 0.43 0.22 0.33 -0.35 -0.11 -0.17 0.19 23 1 0.06 -0.06 0.06 -0.03 0.03 -0.03 0.02 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 17 and mass 34.96885 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 17 and mass 34.96885 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 210.00368 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1545.954074 3671.998896 3949.648343 X -0.284233 0.000000 0.958755 Y 0.958755 -0.000000 0.284233 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05603 0.02359 0.02193 Rotational constants (GHZ): 1.16740 0.49149 0.45694 Zero-point vibrational energy 503261.7 (Joules/Mol) 120.28243 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 96.34 175.97 310.28 329.34 380.04 (Kelvin) 383.90 421.88 444.55 467.76 477.97 573.25 624.35 678.97 896.45 931.55 977.93 1027.75 1066.01 1096.90 1152.17 1175.96 1254.03 1310.84 1335.81 1385.72 1469.90 1470.57 1568.05 1587.69 1608.45 1667.23 1715.52 1727.08 1758.07 1790.42 1848.54 1853.44 1869.28 1888.35 1908.74 1942.52 1983.96 1996.95 2025.75 2029.41 2031.72 2043.15 2172.12 2175.03 2191.41 2236.45 4400.55 4400.61 4433.41 4437.22 4453.13 4453.52 4457.16 4458.10 4488.08 4495.95 4510.75 4532.90 Zero-point correction= 0.191682 (Hartree/Particle) Thermal correction to Energy= 0.201839 Thermal correction to Enthalpy= 0.202783 Thermal correction to Gibbs Free Energy= 0.156184 Sum of electronic and zero-point Energies= -1630.487104 Sum of electronic and thermal Energies= -1630.476947 Sum of electronic and thermal Enthalpies= -1630.476003 Sum of electronic and thermal Free Energies= -1630.522602 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.656 40.266 98.077 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.930 Rotational 0.889 2.981 30.106 Vibrational 124.878 34.304 26.041 Vibration 1 0.598 1.970 4.241 Vibration 2 0.610 1.931 3.064 Vibration 3 0.645 1.817 1.995 Vibration 4 0.652 1.797 1.888 Vibration 5 0.671 1.739 1.634 Vibration 6 0.672 1.734 1.617 Vibration 7 0.688 1.686 1.455 Vibration 8 0.698 1.657 1.368 Vibration 9 0.709 1.625 1.284 Vibration 10 0.714 1.611 1.249 Vibration 11 0.765 1.473 0.968 Vibration 12 0.795 1.396 0.846 Vibration 13 0.829 1.312 0.732 Q Log10(Q) Ln(Q) Total Bot 0.144756D-71 -71.839363 -165.416246 Total V=0 0.212948D+17 16.328274 37.597240 Vib (Bot) 0.142790D-85 -85.845301 -197.666111 Vib (Bot) 1 0.308149D+01 0.488761 1.125413 Vib (Bot) 2 0.166997D+01 0.222708 0.512805 Vib (Bot) 3 0.918866D+00 -0.036748 -0.084615 Vib (Bot) 4 0.860844D+00 -0.065075 -0.149841 Vib (Bot) 5 0.733831D+00 -0.134404 -0.309476 Vib (Bot) 6 0.725480D+00 -0.139374 -0.320921 Vib (Bot) 7 0.651026D+00 -0.186402 -0.429206 Vib (Bot) 8 0.612358D+00 -0.212995 -0.490439 Vib (Bot) 9 0.576434D+00 -0.239250 -0.550894 Vib (Bot) 10 0.561669D+00 -0.250519 -0.576842 Vib (Bot) 11 0.447861D+00 -0.348857 -0.803273 Vib (Bot) 12 0.400282D+00 -0.397634 -0.915587 Vib (Bot) 13 0.356852D+00 -0.447512 -1.030434 Vib (V=0) 0.210056D+03 2.322335 5.347374 Vib (V=0) 1 0.362179D+01 0.558923 1.286968 Vib (V=0) 2 0.224321D+01 0.350871 0.807910 Vib (V=0) 3 0.154609D+01 0.189236 0.435732 Vib (V=0) 4 0.149552D+01 0.174791 0.402472 Vib (V=0) 5 0.138798D+01 0.142383 0.327849 Vib (V=0) 6 0.138109D+01 0.140222 0.322874 Vib (V=0) 7 0.132087D+01 0.120862 0.278294 Vib (V=0) 8 0.129056D+01 0.110778 0.255075 Vib (V=0) 9 0.126307D+01 0.101428 0.233546 Vib (V=0) 10 0.125198D+01 0.097597 0.224725 Vib (V=0) 11 0.117125D+01 0.068650 0.158073 Vib (V=0) 12 0.114049D+01 0.057091 0.131457 Vib (V=0) 13 0.111428D+01 0.046995 0.108211 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.119617D+09 8.077794 18.599809 Rotational 0.847509D+06 5.928144 13.650057 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034118 -0.000090217 -0.000035120 2 6 0.000050049 0.000060727 -0.000040284 3 6 0.000000331 -0.000006474 0.000011350 4 6 0.000017964 -0.000000759 0.000043644 5 6 -0.000077488 -0.000037748 -0.000055742 6 6 -0.000029498 -0.000000092 0.000083338 7 6 0.000000379 0.000008571 -0.000009861 8 6 -0.000002758 0.000045624 -0.000011787 9 1 -0.000011348 -0.000020806 0.000009964 10 1 0.000017391 0.000004199 0.000003051 11 1 0.000014562 0.000011800 0.000000364 12 1 -0.000004928 -0.000011322 -0.000001865 13 1 -0.000020511 -0.000007811 -0.000030266 14 17 0.000023087 0.000005360 0.000004710 15 16 0.000018315 0.000054040 0.000038371 16 1 0.000007814 -0.000010071 0.000003557 17 1 0.000003989 -0.000000907 -0.000025381 18 1 -0.000012258 0.000010946 0.000007703 19 1 -0.000007447 0.000009192 0.000014541 20 1 -0.000001066 -0.000006363 -0.000010693 21 17 -0.000016167 0.000015059 0.000009788 22 1 0.000005333 -0.000036972 -0.000001533 23 1 -0.000009864 0.000004022 -0.000007852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090217 RMS 0.000027855 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053312 RMS 0.000012754 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00310 0.00493 0.00743 0.01078 0.01870 Eigenvalues --- 0.02177 0.02555 0.03058 0.03483 0.03576 Eigenvalues --- 0.03786 0.03804 0.04060 0.04141 0.04381 Eigenvalues --- 0.04565 0.04946 0.04998 0.05569 0.05902 Eigenvalues --- 0.06621 0.06784 0.07103 0.07613 0.07740 Eigenvalues --- 0.07915 0.08034 0.08658 0.08897 0.08949 Eigenvalues --- 0.09151 0.09374 0.10477 0.11969 0.13649 Eigenvalues --- 0.15291 0.15722 0.16191 0.16619 0.18229 Eigenvalues --- 0.20477 0.20498 0.22845 0.23726 0.24898 Eigenvalues --- 0.25776 0.26033 0.26766 0.27242 0.27319 Eigenvalues --- 0.31358 0.33311 0.33373 0.33647 0.33805 Eigenvalues --- 0.33914 0.33923 0.34109 0.34191 0.34629 Eigenvalues --- 0.34654 0.34694 0.35898 Angle between quadratic step and forces= 53.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019212 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.52D-11 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90350 -0.00001 0.00000 -0.00001 -0.00001 2.90349 R2 2.90823 0.00002 0.00000 0.00014 0.00014 2.90838 R3 3.49567 -0.00005 0.00000 -0.00039 -0.00039 3.49528 R4 2.06775 0.00001 0.00000 0.00003 0.00003 2.06778 R5 2.89716 -0.00001 0.00000 -0.00004 -0.00004 2.89712 R6 3.49000 0.00002 0.00000 0.00010 0.00010 3.49010 R7 2.06233 0.00003 0.00000 0.00010 0.00010 2.06243 R8 2.92105 -0.00001 0.00000 -0.00002 -0.00002 2.92103 R9 2.06989 0.00001 0.00000 0.00003 0.00003 2.06992 R10 2.06333 -0.00001 0.00000 -0.00002 -0.00002 2.06331 R11 2.90823 0.00002 0.00000 0.00014 0.00014 2.90838 R12 2.07091 -0.00001 0.00000 -0.00002 -0.00002 2.07089 R13 2.07244 -0.00000 0.00000 -0.00003 -0.00003 2.07241 R14 2.90350 -0.00001 0.00000 -0.00001 -0.00001 2.90349 R15 3.49567 -0.00005 0.00000 -0.00039 -0.00039 3.49528 R16 2.06775 0.00001 0.00000 0.00003 0.00003 2.06778 R17 2.89716 -0.00001 0.00000 -0.00004 -0.00004 2.89712 R18 2.06233 0.00003 0.00000 0.00010 0.00010 2.06243 R19 3.49000 0.00002 0.00000 0.00010 0.00010 3.49010 R20 2.92105 -0.00001 0.00000 -0.00002 -0.00002 2.92103 R21 2.06989 0.00001 0.00000 0.00003 0.00003 2.06992 R22 2.06333 -0.00001 0.00000 -0.00002 -0.00002 2.06331 R23 2.07091 -0.00001 0.00000 -0.00002 -0.00002 2.07089 R24 2.07244 -0.00000 0.00000 -0.00003 -0.00003 2.07241 A1 2.06160 -0.00003 0.00000 -0.00015 -0.00015 2.06146 A2 1.86519 0.00000 0.00000 -0.00004 -0.00004 1.86515 A3 1.88036 0.00001 0.00000 -0.00001 -0.00001 1.88035 A4 1.92171 0.00002 0.00000 0.00020 0.00020 1.92191 A5 1.89060 -0.00000 0.00000 -0.00006 -0.00006 1.89054 A6 1.83058 -0.00001 0.00000 0.00008 0.00008 1.83066 A7 2.02795 0.00003 0.00000 0.00019 0.00019 2.02814 A8 1.91149 -0.00001 0.00000 0.00006 0.00006 1.91155 A9 1.88056 -0.00001 0.00000 -0.00014 -0.00014 1.88043 A10 1.89512 -0.00001 0.00000 0.00003 0.00003 1.89515 A11 1.92490 -0.00002 0.00000 -0.00024 -0.00024 1.92466 A12 1.81153 0.00001 0.00000 0.00009 0.00009 1.81161 A13 1.99310 -0.00002 0.00000 -0.00012 -0.00012 1.99298 A14 1.88868 0.00001 0.00000 0.00002 0.00002 1.88870 A15 1.90514 0.00000 0.00000 0.00001 0.00001 1.90515 A16 1.89627 0.00001 0.00000 0.00020 0.00020 1.89648 A17 1.92794 0.00001 0.00000 -0.00011 -0.00011 1.92783 A18 1.84657 -0.00000 0.00000 0.00000 0.00000 1.84657 A19 2.03255 -0.00001 0.00000 -0.00018 -0.00018 2.03237 A20 1.90446 0.00002 0.00000 0.00022 0.00022 1.90468 A21 1.89311 -0.00001 0.00000 -0.00006 -0.00006 1.89305 A22 1.86172 -0.00002 0.00000 -0.00015 -0.00015 1.86156 A23 1.90138 0.00002 0.00000 0.00007 0.00007 1.90145 A24 1.86369 0.00000 0.00000 0.00013 0.00013 1.86382 A25 2.06160 -0.00003 0.00000 -0.00015 -0.00015 2.06146 A26 1.92171 0.00002 0.00000 0.00020 0.00020 1.92191 A27 1.89060 -0.00000 0.00000 -0.00006 -0.00006 1.89054 A28 1.86519 0.00000 0.00000 -0.00004 -0.00004 1.86515 A29 1.88036 0.00001 0.00000 -0.00001 -0.00001 1.88035 A30 1.83058 -0.00001 0.00000 0.00008 0.00008 1.83066 A31 2.02795 0.00003 0.00000 0.00019 0.00019 2.02814 A32 1.88056 -0.00001 0.00000 -0.00014 -0.00014 1.88043 A33 1.91149 -0.00001 0.00000 0.00006 0.00006 1.91155 A34 1.92490 -0.00002 0.00000 -0.00024 -0.00024 1.92466 A35 1.89512 -0.00001 0.00000 0.00003 0.00003 1.89515 A36 1.81153 0.00001 0.00000 0.00009 0.00009 1.81161 A37 1.99310 -0.00002 0.00000 -0.00012 -0.00012 1.99298 A38 1.88868 0.00001 0.00000 0.00002 0.00002 1.88870 A39 1.90514 0.00000 0.00000 0.00001 0.00001 1.90515 A40 1.89627 0.00001 0.00000 0.00020 0.00020 1.89648 A41 1.92794 0.00001 0.00000 -0.00011 -0.00011 1.92783 A42 1.84657 -0.00000 0.00000 0.00000 0.00000 1.84657 A43 2.03255 -0.00001 0.00000 -0.00018 -0.00018 2.03237 A44 1.86172 -0.00002 0.00000 -0.00015 -0.00015 1.86156 A45 1.90138 0.00002 0.00000 0.00007 0.00007 1.90145 A46 1.90446 0.00002 0.00000 0.00022 0.00022 1.90468 A47 1.89311 -0.00001 0.00000 -0.00006 -0.00006 1.89305 A48 1.86369 0.00000 0.00000 0.00013 0.00013 1.86382 A49 1.64674 0.00000 0.00000 0.00003 0.00003 1.64677 D1 -1.03709 -0.00001 0.00000 -0.00012 -0.00012 -1.03720 D2 1.11749 -0.00000 0.00000 0.00011 0.00011 1.11760 D3 3.07707 -0.00000 0.00000 0.00017 0.00017 3.07724 D4 1.13940 -0.00000 0.00000 0.00001 0.00001 1.13941 D5 -2.98921 0.00000 0.00000 0.00024 0.00024 -2.98897 D6 -1.02963 0.00001 0.00000 0.00030 0.00030 -1.02933 D7 3.09869 -0.00000 0.00000 0.00008 0.00008 3.09877 D8 -1.02992 0.00001 0.00000 0.00031 0.00031 -1.02961 D9 0.92966 0.00001 0.00000 0.00037 0.00037 0.93003 D10 1.14413 -0.00000 0.00000 0.00000 0.00000 1.14414 D11 -3.00864 0.00000 0.00000 0.00005 0.00005 -3.00858 D12 -1.00286 0.00000 0.00000 0.00016 0.00016 -1.00271 D13 -1.00423 -0.00000 0.00000 0.00000 0.00000 -1.00422 D14 1.12619 0.00000 0.00000 0.00005 0.00005 1.12624 D15 3.13196 0.00001 0.00000 0.00016 0.00016 3.13212 D16 -2.99680 -0.00001 0.00000 -0.00017 -0.00017 -2.99697 D17 -0.86638 0.00000 0.00000 -0.00012 -0.00012 -0.86651 D18 1.13939 0.00000 0.00000 -0.00002 -0.00002 1.13937 D19 -1.15166 0.00002 0.00000 0.00014 0.00014 -1.15152 D20 1.10777 0.00000 0.00000 0.00007 0.00007 1.10783 D21 3.13829 0.00001 0.00000 0.00014 0.00014 3.13843 D22 -0.86356 0.00000 0.00000 -0.00006 -0.00006 -0.86362 D23 -2.97758 -0.00000 0.00000 -0.00026 -0.00026 -2.97784 D24 1.30383 -0.00000 0.00000 -0.00027 -0.00027 1.30355 D25 -3.02662 -0.00000 0.00000 -0.00030 -0.00030 -3.02692 D26 1.14255 -0.00001 0.00000 -0.00050 -0.00050 1.14205 D27 -0.85923 -0.00001 0.00000 -0.00052 -0.00052 -0.85975 D28 1.28248 -0.00000 0.00000 -0.00029 -0.00029 1.28218 D29 -0.83154 -0.00001 0.00000 -0.00049 -0.00049 -0.83203 D30 -2.83332 -0.00001 0.00000 -0.00051 -0.00051 -2.83382 D31 0.77933 -0.00001 0.00000 -0.00011 -0.00011 0.77922 D32 -1.32849 0.00000 0.00000 0.00005 0.00005 -1.32844 D33 2.93062 -0.00001 0.00000 -0.00019 -0.00019 2.93042 D34 2.88913 -0.00001 0.00000 -0.00001 -0.00001 2.88913 D35 0.78132 0.00001 0.00000 0.00015 0.00015 0.78146 D36 -1.24276 -0.00000 0.00000 -0.00010 -0.00010 -1.24286 D37 -1.37581 -0.00000 0.00000 0.00005 0.00005 -1.37576 D38 2.79956 0.00001 0.00000 0.00021 0.00021 2.79977 D39 0.77548 0.00000 0.00000 -0.00004 -0.00004 0.77544 D40 1.14413 -0.00000 0.00000 0.00000 0.00000 1.14414 D41 -1.00423 -0.00000 0.00000 0.00000 0.00000 -1.00422 D42 -2.99680 -0.00001 0.00000 -0.00017 -0.00017 -2.99697 D43 -3.00864 0.00000 0.00000 0.00005 0.00005 -3.00858 D44 1.12619 0.00000 0.00000 0.00005 0.00005 1.12624 D45 -0.86638 0.00000 0.00000 -0.00012 -0.00012 -0.86651 D46 -1.00286 0.00000 0.00000 0.00016 0.00016 -1.00271 D47 3.13196 0.00001 0.00000 0.00016 0.00016 3.13212 D48 1.13939 0.00000 0.00000 -0.00002 -0.00002 1.13937 D49 -1.03709 -0.00001 0.00000 -0.00012 -0.00012 -1.03720 D50 3.07707 -0.00000 0.00000 0.00017 0.00017 3.07724 D51 1.11749 -0.00000 0.00000 0.00011 0.00011 1.11760 D52 1.13940 -0.00000 0.00000 0.00001 0.00001 1.13941 D53 -1.02963 0.00001 0.00000 0.00030 0.00030 -1.02933 D54 -2.98921 0.00000 0.00000 0.00024 0.00024 -2.98897 D55 3.09869 -0.00000 0.00000 0.00008 0.00008 3.09877 D56 0.92966 0.00001 0.00000 0.00037 0.00037 0.93003 D57 -1.02992 0.00001 0.00000 0.00031 0.00031 -1.02961 D58 1.10777 0.00000 0.00000 0.00007 0.00007 1.10783 D59 -1.15166 0.00002 0.00000 0.00014 0.00014 -1.15152 D60 3.13829 0.00001 0.00000 0.00014 0.00014 3.13843 D61 -0.86356 0.00000 0.00000 -0.00006 -0.00006 -0.86362 D62 -2.97758 -0.00000 0.00000 -0.00026 -0.00026 -2.97784 D63 1.30383 -0.00000 0.00000 -0.00027 -0.00027 1.30355 D64 1.28248 -0.00000 0.00000 -0.00029 -0.00029 1.28218 D65 -0.83154 -0.00001 0.00000 -0.00049 -0.00049 -0.83203 D66 -2.83332 -0.00001 0.00000 -0.00051 -0.00051 -2.83382 D67 -3.02662 -0.00000 0.00000 -0.00030 -0.00030 -3.02692 D68 1.14255 -0.00001 0.00000 -0.00050 -0.00050 1.14205 D69 -0.85923 -0.00001 0.00000 -0.00052 -0.00052 -0.85975 D70 0.77933 -0.00001 0.00000 -0.00011 -0.00011 0.77922 D71 -1.32849 0.00000 0.00000 0.00005 0.00005 -1.32844 D72 2.93062 -0.00001 0.00000 -0.00019 -0.00019 2.93042 D73 2.88913 -0.00001 0.00000 -0.00001 -0.00001 2.88913 D74 0.78132 0.00001 0.00000 0.00015 0.00015 0.78146 D75 -1.24276 -0.00000 0.00000 -0.00010 -0.00010 -1.24286 D76 -1.37581 -0.00000 0.00000 0.00005 0.00005 -1.37576 D77 2.79956 0.00001 0.00000 0.00021 0.00021 2.79977 D78 0.77548 0.00000 0.00000 -0.00004 -0.00004 0.77544 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000978 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-1.080970D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5365 -DE/DX = 0.0 ! ! R2 R(1,8) 1.539 -DE/DX = 0.0 ! ! R3 R(1,15) 1.8498 -DE/DX = -0.0001 ! ! R4 R(1,23) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5331 -DE/DX = 0.0 ! ! R6 R(2,21) 1.8468 -DE/DX = 0.0 ! ! R7 R(2,22) 1.0913 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5458 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0953 -DE/DX = 0.0 ! ! R10 R(3,20) 1.0919 -DE/DX = 0.0 ! ! R11 R(4,5) 1.539 -DE/DX = 0.0 ! ! R12 R(4,17) 1.0959 -DE/DX = 0.0 ! ! R13 R(4,18) 1.0967 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5365 -DE/DX = 0.0 ! ! R15 R(5,15) 1.8498 -DE/DX = -0.0001 ! ! R16 R(5,16) 1.0942 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5331 -DE/DX = 0.0 ! ! R18 R(6,13) 1.0913 -DE/DX = 0.0 ! ! R19 R(6,14) 1.8468 -DE/DX = 0.0 ! ! R20 R(7,8) 1.5458 -DE/DX = 0.0 ! ! R21 R(7,11) 1.0953 -DE/DX = 0.0 ! ! R22 R(7,12) 1.0919 -DE/DX = 0.0 ! ! R23 R(8,9) 1.0959 -DE/DX = 0.0 ! ! R24 R(8,10) 1.0967 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.121 -DE/DX = 0.0 ! ! A2 A(2,1,15) 106.8677 -DE/DX = 0.0 ! ! A3 A(2,1,23) 107.7368 -DE/DX = 0.0 ! ! A4 A(8,1,15) 110.1059 -DE/DX = 0.0 ! ! A5 A(8,1,23) 108.3236 -DE/DX = 0.0 ! ! A6 A(15,1,23) 104.8845 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.193 -DE/DX = 0.0 ! ! A8 A(1,2,21) 109.5203 -DE/DX = 0.0 ! ! A9 A(1,2,22) 107.7483 -DE/DX = 0.0 ! ! A10 A(3,2,21) 108.5824 -DE/DX = 0.0 ! ! A11 A(3,2,22) 110.2884 -DE/DX = 0.0 ! ! A12 A(21,2,22) 103.7928 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.196 -DE/DX = 0.0 ! ! A14 A(2,3,19) 108.2134 -DE/DX = 0.0 ! ! A15 A(2,3,20) 109.1563 -DE/DX = 0.0 ! ! A16 A(4,3,19) 108.6484 -DE/DX = 0.0 ! ! A17 A(4,3,20) 110.4629 -DE/DX = 0.0 ! ! A18 A(19,3,20) 105.8008 -DE/DX = 0.0 ! ! A19 A(3,4,5) 116.4564 -DE/DX = 0.0 ! ! A20 A(3,4,17) 109.1176 -DE/DX = 0.0 ! ! A21 A(3,4,18) 108.4671 -DE/DX = 0.0 ! ! A22 A(5,4,17) 106.6685 -DE/DX = 0.0 ! ! A23 A(5,4,18) 108.9409 -DE/DX = 0.0 ! ! A24 A(17,4,18) 106.7814 -DE/DX = 0.0 ! ! A25 A(4,5,6) 118.121 -DE/DX = 0.0 ! ! A26 A(4,5,15) 110.1059 -DE/DX = 0.0 ! ! A27 A(4,5,16) 108.3236 -DE/DX = 0.0 ! ! A28 A(6,5,15) 106.8677 -DE/DX = 0.0 ! ! A29 A(6,5,16) 107.7368 -DE/DX = 0.0 ! ! A30 A(15,5,16) 104.8845 -DE/DX = 0.0 ! ! A31 A(5,6,7) 116.193 -DE/DX = 0.0 ! ! A32 A(5,6,13) 107.7483 -DE/DX = 0.0 ! ! A33 A(5,6,14) 109.5203 -DE/DX = 0.0 ! ! A34 A(7,6,13) 110.2884 -DE/DX = 0.0 ! ! A35 A(7,6,14) 108.5824 -DE/DX = 0.0 ! ! A36 A(13,6,14) 103.7928 -DE/DX = 0.0 ! ! A37 A(6,7,8) 114.196 -DE/DX = 0.0 ! ! A38 A(6,7,11) 108.2134 -DE/DX = 0.0 ! ! A39 A(6,7,12) 109.1563 -DE/DX = 0.0 ! ! A40 A(8,7,11) 108.6484 -DE/DX = 0.0 ! ! A41 A(8,7,12) 110.4629 -DE/DX = 0.0 ! ! A42 A(11,7,12) 105.8008 -DE/DX = 0.0 ! ! A43 A(1,8,7) 116.4564 -DE/DX = 0.0 ! ! A44 A(1,8,9) 106.6685 -DE/DX = 0.0 ! ! A45 A(1,8,10) 108.9409 -DE/DX = 0.0 ! ! A46 A(7,8,9) 109.1176 -DE/DX = 0.0 ! ! A47 A(7,8,10) 108.4671 -DE/DX = 0.0 ! ! A48 A(9,8,10) 106.7814 -DE/DX = 0.0 ! ! A49 A(1,15,5) 94.3513 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -59.4206 -DE/DX = 0.0 ! ! D2 D(8,1,2,21) 64.0276 -DE/DX = 0.0 ! ! D3 D(8,1,2,22) 176.3032 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 65.2829 -DE/DX = 0.0 ! ! D5 D(15,1,2,21) -171.2689 -DE/DX = 0.0 ! ! D6 D(15,1,2,22) -58.9933 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) 177.542 -DE/DX = 0.0 ! ! D8 D(23,1,2,21) -59.0098 -DE/DX = 0.0 ! ! D9 D(23,1,2,22) 53.2658 -DE/DX = 0.0 ! ! D10 D(2,1,8,7) 65.554 -DE/DX = 0.0 ! ! D11 D(2,1,8,9) -172.3822 -DE/DX = 0.0 ! ! D12 D(2,1,8,10) -57.4599 -DE/DX = 0.0 ! ! D13 D(15,1,8,7) -57.5379 -DE/DX = 0.0 ! ! D14 D(15,1,8,9) 64.5259 -DE/DX = 0.0 ! ! D15 D(15,1,8,10) 179.4482 -DE/DX = 0.0 ! ! D16 D(23,1,8,7) -171.7039 -DE/DX = 0.0 ! ! D17 D(23,1,8,9) -49.6402 -DE/DX = 0.0 ! ! D18 D(23,1,8,10) 65.2822 -DE/DX = 0.0 ! ! D19 D(2,1,15,5) -65.9853 -DE/DX = 0.0 ! ! D20 D(8,1,15,5) 63.4704 -DE/DX = 0.0 ! ! D21 D(23,1,15,5) 179.811 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -49.4785 -DE/DX = 0.0 ! ! D23 D(1,2,3,19) -170.6028 -DE/DX = 0.0 ! ! D24 D(1,2,3,20) 74.7039 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) -173.4126 -DE/DX = 0.0 ! ! D26 D(21,2,3,19) 65.4632 -DE/DX = 0.0 ! ! D27 D(21,2,3,20) -49.2302 -DE/DX = 0.0 ! ! D28 D(22,2,3,4) 73.4806 -DE/DX = 0.0 ! ! D29 D(22,2,3,19) -47.6436 -DE/DX = 0.0 ! ! D30 D(22,2,3,20) -162.337 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) 44.6522 -DE/DX = 0.0 ! ! D32 D(2,3,4,17) -76.1168 -DE/DX = 0.0 ! ! D33 D(2,3,4,18) 167.9119 -DE/DX = 0.0 ! ! D34 D(19,3,4,5) 165.5352 -DE/DX = 0.0 ! ! D35 D(19,3,4,17) 44.7661 -DE/DX = 0.0 ! ! D36 D(19,3,4,18) -71.2051 -DE/DX = 0.0 ! ! D37 D(20,3,4,5) -78.8279 -DE/DX = 0.0 ! ! D38 D(20,3,4,17) 160.403 -DE/DX = 0.0 ! ! D39 D(20,3,4,18) 44.4318 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 65.554 -DE/DX = 0.0 ! ! D41 D(3,4,5,15) -57.5379 -DE/DX = 0.0 ! ! D42 D(3,4,5,16) -171.7039 -DE/DX = 0.0 ! ! D43 D(17,4,5,6) -172.3822 -DE/DX = 0.0 ! ! D44 D(17,4,5,15) 64.5259 -DE/DX = 0.0 ! ! D45 D(17,4,5,16) -49.6402 -DE/DX = 0.0 ! ! D46 D(18,4,5,6) -57.4599 -DE/DX = 0.0 ! ! D47 D(18,4,5,15) 179.4482 -DE/DX = 0.0 ! ! D48 D(18,4,5,16) 65.2822 -DE/DX = 0.0 ! ! D49 D(4,5,6,7) -59.4206 -DE/DX = 0.0 ! ! D50 D(4,5,6,13) 176.3032 -DE/DX = 0.0 ! ! D51 D(4,5,6,14) 64.0276 -DE/DX = 0.0 ! ! D52 D(15,5,6,7) 65.2829 -DE/DX = 0.0 ! ! D53 D(15,5,6,13) -58.9933 -DE/DX = 0.0 ! ! D54 D(15,5,6,14) -171.2689 -DE/DX = 0.0 ! ! D55 D(16,5,6,7) 177.542 -DE/DX = 0.0 ! ! D56 D(16,5,6,13) 53.2658 -DE/DX = 0.0 ! ! D57 D(16,5,6,14) -59.0098 -DE/DX = 0.0 ! ! D58 D(4,5,15,1) 63.4704 -DE/DX = 0.0 ! ! D59 D(6,5,15,1) -65.9853 -DE/DX = 0.0 ! ! D60 D(16,5,15,1) 179.811 -DE/DX = 0.0 ! ! D61 D(5,6,7,8) -49.4785 -DE/DX = 0.0 ! ! D62 D(5,6,7,11) -170.6028 -DE/DX = 0.0 ! ! D63 D(5,6,7,12) 74.7039 -DE/DX = 0.0 ! ! D64 D(13,6,7,8) 73.4806 -DE/DX = 0.0 ! ! D65 D(13,6,7,11) -47.6436 -DE/DX = 0.0 ! ! D66 D(13,6,7,12) -162.337 -DE/DX = 0.0 ! ! D67 D(14,6,7,8) -173.4126 -DE/DX = 0.0 ! ! D68 D(14,6,7,11) 65.4632 -DE/DX = 0.0 ! ! D69 D(14,6,7,12) -49.2302 -DE/DX = 0.0 ! ! D70 D(6,7,8,1) 44.6522 -DE/DX = 0.0 ! ! D71 D(6,7,8,9) -76.1168 -DE/DX = 0.0 ! ! D72 D(6,7,8,10) 167.9119 -DE/DX = 0.0 ! ! D73 D(11,7,8,1) 165.5352 -DE/DX = 0.0 ! ! D74 D(11,7,8,9) 44.7661 -DE/DX = 0.0 ! ! D75 D(11,7,8,10) -71.2051 -DE/DX = 0.0 ! ! D76 D(12,7,8,1) -78.8279 -DE/DX = 0.0 ! ! D77 D(12,7,8,9) 160.403 -DE/DX = 0.0 ! ! D78 D(12,7,8,10) 44.4318 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.299928D+00 0.762341D+00 0.254289D+01 x -0.798896D-01 -0.203059D+00 -0.677332D+00 y -0.235715D+00 -0.599127D+00 -0.199847D+01 z -0.167371D+00 -0.425414D+00 -0.141903D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.115678D+03 0.171417D+02 0.190728D+02 aniso 0.350446D+02 0.519308D+01 0.577808D+01 xx 0.135746D+03 0.201154D+02 0.223814D+02 yx -0.342461D+01 -0.507475D+00 -0.564642D+00 yy 0.106516D+03 0.157840D+02 0.175621D+02 zx -0.763233D+01 -0.113099D+01 -0.125840D+01 zy 0.605059D+01 0.896605D+00 0.997608D+00 zz 0.104773D+03 0.155258D+02 0.172748D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01243189 -0.02891573 0.05306736 6 -0.73351731 2.40923105 -1.34899247 6 1.35619298 3.63773947 -2.93563083 6 3.88896723 3.97962370 -1.52117036 6 4.80988361 1.71433884 0.05306736 6 5.53096903 -0.72380794 -1.34899247 6 3.44125874 -1.95231637 -2.93563083 6 0.90848449 -2.29420060 -1.52117036 1 1.06982628 -3.89625357 -0.21884074 1 -0.55339589 -2.79157748 -2.90338711 1 4.10848518 -3.81062218 -3.55688508 1 3.16265401 -0.85076358 -4.65792479 1 6.24998262 -2.06193624 0.04586882 17 8.27982771 -0.11380531 -3.41097847 16 2.39872586 0.84271155 2.42925856 1 6.45148245 2.31478275 1.15769733 1 3.72762544 5.58167667 -0.21884074 1 5.35084761 4.47700058 -2.90338711 1 0.68896654 5.49604528 -3.55688508 1 1.63479771 2.53618668 -4.65792479 17 -3.48237599 1.79922841 -3.41097847 1 -1.45253090 3.74735934 0.04586882 1 -1.65403073 -0.62935965 1.15769733 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.299928D+00 0.762341D+00 0.254289D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.299928D+00 0.762341D+00 0.254289D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.115678D+03 0.171417D+02 0.190728D+02 aniso 0.350446D+02 0.519308D+01 0.577808D+01 xx 0.138213D+03 0.204810D+02 0.227882D+02 yx 0.102980D+01 0.152601D+00 0.169792D+00 yy 0.991705D+02 0.146956D+02 0.163510D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.109651D+03 0.162487D+02 0.180791D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-31G(d)\C8H12Cl2S1\BESSELMAN\17-Oct- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C8H12SCl2 Discussion 8 1d right isomer C2\\0,1\C,-0.0158149993 ,-0.0119502964,-0.0259440421\C,-0.009044799,-0.1563265606,1.503707187\ C,1.3574136549,-0.0374307223,2.1886061591\C,2.4616019992,-0.9149568564 ,1.5560973745\C,2.5437837755,-0.9116059988,0.0193255374\C,2.9322629062 ,0.3989558164,-0.6822690161\C,2.0130876146,1.5997716639,-0.4300992084\ C,0.5101541215,1.3007978154,-0.6329709201\H,0.2941719229,1.2594014638, -1.7065570613\H,-0.0687476814,2.1384381877,-0.2255962533\H,2.305533151 8,2.404239367,-1.1135281276\H,2.1934525926,1.9840198591,0.575881502\H, 3.0036717712,0.1951300191,-1.7520235505\Cl,4.6546701052,0.8662246411,- 0.207134877\S,0.9290528954,-1.4499955502,-0.7049986331\H,3.259912481,- 1.6795000252,-0.2885457934\H,2.3104494286,-1.95679387,1.8605275108\H,3 .4301592448,-0.6029164788,1.9650600554\H,1.2401035305,-0.3251603265,3. 2389479008\H,1.6625739875,1.0108664595,2.1998124318\Cl,-1.1501653996,1 .0914942522,2.2463821884\H,-0.4736736807,-1.1126988101,1.7496565072\H, -1.0433457219,-0.1628498122,-0.3704672855\\Version=ES64L-G16RevC.01\St ate=1-A\HF=-1630.6787858\RMSD=1.097e-09\RMSF=2.786e-05\ZeroPoint=0.191 6822\Thermal=0.2018388\ETot=-1630.476947\HTot=-1630.4760028\GTot=-1630 .5226023\Dipole=-0.0798896,-0.2357148,-0.1673706\DipoleDeriv=0.0794442 ,-0.1434487,-0.098897,-0.0438755,0.1953627,-0.0059632,-0.1006119,0.013 5593,0.1129874,0.6121843,-0.3020719,-0.2690023,-0.3795537,0.3739549,0. 2954506,-0.3473148,0.2578406,0.4461384,-0.0015821,0.0354793,0.0107984, 0.090147,0.0470387,-0.0158686,0.0503926,-0.0717784,0.028647,-0.0061246 ,-0.0079359,-0.0508944,-0.1268329,0.128581,-0.0020128,-0.046879,0.0217 09,0.097195,0.2218656,0.1021103,0.1048909,0.07186,0.0215173,-0.0425775 ,0.0089756,-0.0290106,0.1444114,1.0267189,0.2134683,0.0140664,0.300203 1,0.2919607,-0.0076429,0.0793476,0.0343837,0.113598,-0.0620393,0.00860 63,-0.0092807,-0.0633639,0.0411243,-0.0230118,-0.0245071,0.0246391,0.0 950186,0.1024288,0.052832,0.013432,0.1012089,0.0357058,-0.0054741,0.10 87329,-0.0628566,0.0815167,0.0025716,-0.0287601,-0.0009512,-0.0491603, 0.0448619,-0.0098358,-0.046005,0.0229746,-0.1238657,-0.0404714,0.04246 3,0.0119565,0.0687349,-0.0860766,-0.0396586,0.0209775,-0.0486918,0.076 7196,0.0123953,-0.0461675,0.0364418,-0.028268,-0.0632431,0.0734842,0.0 418537,0.1008278,-0.009186,0.0110244,0.0154827,-0.038827,0.027696,0.05 62888,-0.0468489,-0.0317534,-0.0658817,-0.0774746,-0.0645254,-0.028042 3,-0.0300815,-0.0167161,-0.0018495,-0.0171998,-0.0104024,-0.0203331,-0 .0646535,-0.8844905,-0.1755145,-0.0049877,-0.2140219,-0.2836671,0.0129 117,-0.1088205,-0.0164038,-0.1773349,-0.2781065,-0.0021823,0.0326551,- 0.0722375,-0.2186073,0.0379665,0.1313167,0.0045276,-0.2851888,-0.03773 9,0.0620475,0.0240701,0.037513,-0.0113358,-0.0097275,0.0299715,-0.0100 118,-0.0008242,0.0404181,-0.0386281,0.0484062,0.0183386,-0.1145698,0.0 432616,0.0419622,0.0279051,-0.0022805,-0.0974555,0.005182,-0.0540035,- 0.0153254,0.0519793,-0.0581423,-0.0711428,-0.0463575,-0.0043523,0.0256 941,0.0031068,0.0360541,-0.0002629,0.0489986,0.0488073,0.0101794,0.028 399,-0.1347264,-0.0004009,-0.0134296,-0.006814,-0.0298988,-0.0994876,- 0.0024325,-0.0078938,0.0145689,0.0897271,-0.548136,0.2353062,0.2292627 ,0.3321906,-0.3880638,-0.2307375,0.2508811,-0.1735575,-0.4092926,-0.03 18146,0.0224807,0.0288151,0.000016,-0.0881761,-0.0105684,0.0248229,-0. 0127518,-0.0110376,-0.0818595,-0.0123845,-0.0271102,-0.008391,0.017702 7,0.0158204,-0.0040828,0.0063,0.0142578\Polar=135.7455971,-3.4246119,1 06.5157846,-7.6323265,6.050591,104.7731382\Quadrupole=-4.6134425,2.203 2613,2.4101812,-1.1384685,3.5603663,-3.2826373\PG=C02 [C2(S1),X(C8H12C l2)]\NImag=0\\0.54579304,0.06038285,0.37927162,0.06971391,-0.03440685, 0.42885824,-0.07856950,-0.01777778,-0.00526135,0.41477325,-0.01437516, -0.07028474,0.02170162,0.11909476,0.48628649,-0.01457016,0.02208797,-0 .17304819,0.03090509,-0.06727098,0.42061145,0.00541079,-0.00048573,-0. 00551343,-0.15366945,-0.01871232,-0.04140487,0.44996245,0.00480628,0.0 0246965,0.00190241,-0.02072157,-0.08174490,-0.00026936,0.04360743,0.57 827905,-0.03004374,-0.00331733,-0.01393476,-0.04804147,-0.00259329,-0. 10484759,-0.00885321,-0.03199860,0.56614623,0.00348168,-0.00082307,0.0 0022789,-0.02491632,0.01615667,0.01067733,-0.12635203,0.03945246,0.025 81440,0.53853511,0.00048688,-0.00041571,0.00129829,0.00404668,0.000956 43,0.00386886,0.03543558,-0.11471101,-0.02325130,0.05091007,0.56639107 ,0.00135938,0.00029849,0.00050746,-0.00302046,0.00834117,0.00957524,0. 02073905,-0.01856457,-0.09590524,0.03374737,-0.01548107,0.46288209,-0. 02296651,0.00168609,-0.00492423,0.00140265,-0.00098251,0.00108071,-0.0 0028760,-0.00340472,0.02373161,-0.07300855,0.00334636,0.01156763,0.418 75110,0.02157271,0.00655629,0.00749724,-0.00172587,0.00177106,0.001118 13,-0.00091817,0.00251934,-0.02036204,0.00658292,-0.08443877,-0.001325 37,-0.10733870,0.49550660,0.00717808,0.00154223,0.00680382,0.00081455, 0.00091412,0.00146647,0.00621806,-0.00390097,-0.01410218,0.00576800,0. 00297908,-0.17390946,-0.06078483,0.01446975,0.43966520,0.00221535,0.00 016450,0.00181120,-0.00119616,0.00076668,0.00132911,-0.00024654,-0.000 74823,-0.00067537,0.00070678,-0.00122172,0.00403930,-0.06340642,-0.011 08870,0.02456976,0.30973880,-0.00028869,0.00232076,0.00028468,-0.00066 998,0.00003763,0.00085686,0.00007819,0.00165090,-0.00014742,0.00075742 ,0.00418536,0.00511022,-0.00409228,-0.15221086,0.03753261,-0.04342698, 0.44161963,0.00113639,0.00021917,0.00010407,-0.00002245,-0.00012110,-0 .00051472,-0.00035986,0.00041866,0.00116725,0.00841885,0.03113132,-0.0 1229552,0.01923318,0.04210995,-0.10628515,-0.04339190,0.02228622,0.570 31276,-0.01012329,-0.00832032,0.00226362,0.00074956,0.00073886,0.00010 557,0.00077314,0.00010581,0.00177419,-0.00050530,-0.00036267,-0.000619 00,0.01052778,-0.00351657,-0.00355211,-0.10011915,0.04486593,0.0141624 6,0.44794086,-0.02763757,-0.00519540,-0.00553879,0.00115903,0.00055602 ,-0.00036962,-0.00035886,0.00088197,0.00412939,-0.00017973,0.00199121, -0.00022596,0.01445179,-0.02255955,-0.00373315,0.05075408,-0.14944900, -0.01758919,0.03334750,0.53533400,0.01545724,0.00051487,0.00344826,0.0 0099321,0.00000255,0.00126603,-0.00024334,-0.00084986,-0.00067129,-0.0 0090995,0.00022843,0.00105085,-0.01178033,0.01258927,0.00597745,0.0153 3625,-0.01341378,-0.09069379,-0.00023908,-0.01558112,0.61111288,-0.091 71293,-0.03007903,0.00465161,0.00166693,0.00254113,0.00151141,0.000655 03,0.00130035,0.00038821,-0.00081716,-0.00010739,-0.00009293,0.0024502 9,-0.00041263,-0.00035093,-0.02502485,0.00258153,-0.00127028,-0.165605 41,-0.01935389,-0.01540397,0.47908049,-0.03522487,-0.14358405,0.034496 36,-0.00060648,0.00290486,0.00610474,0.00097906,0.00021574,-0.00030280 ,0.00041801,-0.00040379,0.00026524,-0.00219641,0.00185700,0.00034435,0 .02049353,0.01037418,0.00374474,-0.01199375,-0.08644032,-0.00159191,-0 .04630589,0.51029983,0.01065725,0.03479971,-0.09605980,0.01311119,0.02 967873,-0.01197518,0.00080737,-0.00008909,0.00166599,0.00012346,-0.000 19701,-0.00038226,-0.00081511,0.00111798,-0.00073386,0.00425629,0.0020 4186,0.00026602,-0.01503705,-0.00468284,-0.08492256,-0.00095577,0.0459 6891,0.57842794,0.00104033,-0.00015072,0.01143935,-0.00029073,-0.00196 273,0.00053952,-0.00016353,-0.00025948,0.00010077,0.00006988,-0.000046 05,0.00005222,-0.00037533,-0.00014499,0.00008624,0.00102369,-0.0010203 0,-0.00120946,-0.00893799,-0.00347686,-0.03352339,-0.05819876,-0.00022 127,-0.04911720,0.06688487,0.00430852,-0.00311069,0.03222135,-0.002028 38,-0.00602221,0.00012820,-0.00032494,-0.00001130,-0.00022908,-0.00021 518,0.00010775,0.00003589,0.00030082,-0.00014429,-0.00004871,0.0001942 8,-0.00004664,0.00055675,-0.00220335,-0.00151566,-0.00589744,0.0003751 6,-0.04863535,-0.01332329,0.00708860,0.05548516,-0.00133334,-0.0003244 1,-0.01494774,0.00158356,0.00235262,0.00090702,0.00012479,-0.00020658, 0.00023374,0.00016163,-0.00008447,-0.00002430,-0.00037138,0.00007662,- 0.00017038,0.00016177,-0.00023726,0.00014405,-0.00121446,-0.00091290,- 0.00299841,-0.04863951,-0.01042502,-0.30106527,0.05235425,0.01060531,0 .32519601,0.00568305,-0.00657987,-0.00481957,0.00027605,0.00058810,0.0 0008381,0.00001523,0.00016714,-0.00000464,0.00009478,0.00010544,0.0000 5107,-0.00025204,-0.00045713,0.00003189,-0.00314455,-0.00428511,-0.000 77639,-0.02049456,0.02528216,0.01110065,-0.11976115,0.10388573,0.05184 322,0.00360543,-0.00564643,-0.00178507,0.13266293,0.01319952,-0.022240 11,-0.00959022,0.00144267,-0.00078712,-0.00135672,-0.00002900,-0.00006 979,0.00021497,0.00023524,0.00001492,-0.00022391,-0.00104671,0.0002491 5,-0.00054757,-0.00115391,-0.00002231,0.00016012,-0.00421729,0.0061028 8,0.00222786,0.10419245,-0.20031883,-0.07438445,-0.00028325,-0.0001013 7,-0.00058736,-0.11121234,0.21873146,-0.00721526,0.01029120,0.00465208 ,-0.00079179,0.00004528,0.00052044,0.00002247,0.00010704,-0.00011139,- 0.00001232,-0.00001644,0.00013630,0.00029256,-0.00021725,0.00009991,-0 .00119989,-0.00046340,0.00051189,-0.00514876,0.00521639,0.00186482,0.0 5248961,-0.07520334,-0.08799657,0.01741349,-0.02504346,-0.01149310,-0. 05638357,0.08253952,0.09179053,-0.00609722,0.00151778,-0.00178788,-0.0 0003929,-0.00017558,-0.00053152,-0.00000431,0.00002925,-0.00005555,0.0 0004059,0.00008151,0.00025664,-0.00299758,0.00228281,0.00116314,0.0042 5135,0.01710461,-0.01366164,-0.06550045,-0.05180340,0.04524838,-0.0104 3986,-0.02554657,0.01960582,0.00158554,-0.00024264,-0.00013195,0.00068 645,0.00055414,0.00032631,0.07560075,-0.00117393,0.00106723,-0.0007209 7,0.00007410,-0.00004378,-0.00020736,0.00003220,-0.00001452,-0.0003020 0,-0.00002036,-0.00008731,-0.00042703,0.00467904,-0.00195824,-0.002256 14,-0.00679687,-0.02336589,0.01764133,-0.04923057,-0.18741819,0.120351 98,-0.00269543,-0.00435594,0.00338870,0.00015095,0.00027128,-0.0002623 8,-0.00024266,0.00021316,-0.00011326,0.05306970,0.20487796,-0.00139143 ,-0.00080180,0.00071961,-0.00051320,-0.00016333,-0.00014217,-0.0001331 2,-0.00079380,-0.00093547,0.00015816,-0.00047837,-0.00002318,0.0010149 1,-0.00120953,0.00055086,-0.00084193,-0.00653601,0.00409523,0.04438764 ,0.12310875,-0.15775636,-0.00286790,-0.00531485,0.00330404,0.00015835, -0.00055610,0.00117538,0.00044129,0.00013279,-0.00014453,-0.04768634,- 0.13104264,0.16702302,0.00054474,0.00037808,-0.00030744,-0.00020243,-0 .00068693,-0.00003922,-0.00031605,-0.00086451,0.00006807,0.00054693,0. 00026731,-0.00018377,-0.00011090,-0.00069173,-0.00060398,-0.00034698,0 .00817628,0.02094961,-0.05298750,-0.01618304,-0.04061504,-0.00730522,- 0.00952554,-0.03165508,-0.00618256,-0.00183338,-0.00058400,0.00145729, 0.00012754,0.00000255,0.00126512,0.00319447,0.00802920,0.06440953,0.00 015164,-0.00031073,-0.00069398,-0.00058056,0.00021645,-0.00016175,-0.0 0047759,-0.00163314,0.00037937,0.00009498,-0.00057027,0.00008316,-0.00 008187,0.00074073,-0.00054190,-0.00313671,-0.00995556,-0.02827258,-0.0 1450770,-0.08259817,-0.08379648,-0.00052929,-0.00210253,-0.00525127,-0 .00066722,0.00077797,-0.00000548,0.00043173,0.00069520,0.00060808,0.00 389142,0.00934049,0.02296987,0.01326002,0.08731480,-0.00021926,0.00026 115,0.00015784,-0.00022573,-0.00073980,0.00004370,0.00084351,0.0017545 4,-0.00330015,-0.00016220,-0.00090142,0.00008872,0.00036226,0.00000733 ,0.00036160,-0.00040362,-0.00245759,-0.00572239,-0.03901170,-0.0857640 0,-0.27995423,-0.00101652,-0.00008356,-0.00207818,-0.00049059,-0.00024 200,0.00153956,-0.00036406,0.00026769,0.00062889,-0.00297719,-0.006866 13,-0.01965247,0.04162838,0.09086735,0.30721143,-0.00026801,0.00028903 ,-0.00018978,0.00023518,-0.00000981,0.00004046,0.00011104,0.00019160,- 0.00009038,0.00016334,-0.00201941,-0.00010166,0.00038970,0.00045142,0. 00830147,-0.04135565,0.00789425,0.02149760,0.00128699,0.00573724,0.020 87440,0.00102204,-0.00059246,0.00004755,-0.00038123,-0.00000104,-0.000 36729,0.00010610,0.00008563,-0.00027285,0.00050528,-0.00063702,-0.0006 8902,-0.00224819,0.00333719,0.00032839,0.05820497,-0.00011853,-0.00007 096,-0.00007999,0.00022861,-0.00011617,0.00009170,0.00010635,-0.000397 62,-0.00004839,-0.00164107,-0.00521670,0.00019698,-0.00390546,0.001913 71,0.03109304,0.00769623,-0.05835673,-0.05149447,0.00263629,-0.0066065 4,-0.02622716,-0.00036079,0.00016762,-0.00007524,0.00046011,0.00016988 ,0.00032380,0.00005240,-0.00003821,0.00032773,-0.00074519,0.00093255,- 0.00022729,0.00381159,-0.00363851,-0.00098351,-0.00408019,0.07034758,0 .00037417,-0.00026051,-0.00017125,-0.00018497,-0.00012932,-0.00015518, -0.00011793,-0.00008142,0.00016689,0.00046156,0.00326307,0.00113468,0. 00168114,-0.00175006,-0.01660841,0.02464340,-0.04840542,-0.31747240,0. 00074611,-0.00093172,-0.00326796,0.00014694,-0.00015864,-0.00004653,0. 00043208,-0.00000876,0.00002074,0.00017296,0.00008726,0.00006516,-0.00 015174,-0.00013285,0.00108720,0.00045216,-0.00033336,0.00138246,-0.023 56358,0.05102943,0.33355476,0.00080454,0.00017206,-0.00091181,0.000204 25,-0.00057052,-0.00121405,-0.00020888,-0.00002405,0.00009285,0.000050 12,0.00013539,-0.00049682,-0.02426770,-0.00924343,-0.00709060,-0.06897 434,-0.00972270,-0.01730185,-0.03728497,-0.00732188,-0.00874073,0.0017 0461,0.00666767,0.00150657,-0.00052953,-0.00007052,-0.00011676,-0.0017 7498,-0.00049749,-0.00035173,0.00095884,-0.00013082,-0.00048636,0.0009 9202,-0.00104221,0.00003132,-0.01762474,-0.00476052,-0.00410291,0.1472 4121,0.00061256,-0.00104926,-0.00030920,0.00016463,-0.00005381,-0.0005 4126,-0.00014683,-0.00047559,-0.00017134,-0.00027495,0.00032997,0.0002 7304,-0.02242379,-0.00618150,-0.00742666,-0.01169539,-0.03500955,-0.00 530270,0.01478724,0.00500811,0.00399339,0.00081033,-0.00171018,-0.0001 8157,0.00022518,-0.00000842,0.00014848,0.00078686,0.00030690,0.0000457 8,0.00020316,0.00110694,-0.00036760,0.00037600,0.00088961,0.00099840,- 0.00949872,-0.00103544,-0.00135958,0.03169496,0.03998671,-0.00006884,- 0.00003095,-0.00024496,-0.00013875,-0.00015039,-0.00038743,0.00005201, 0.00018721,0.00034921,0.00051406,0.00060004,-0.00149331,0.00367679,0.0 0050015,0.00211377,-0.01470466,-0.00368296,-0.04229131,-0.00056263,-0. 00067336,0.00058383,0.00069749,0.00037739,0.00150550,0.00050919,-0.000 01061,0.00003476,-0.00031212,-0.00014704,0.00002743,-0.00003156,-0.000 43456,-0.00004878,0.00109293,0.00088183,0.00123099,-0.02723741,-0.0063 2490,-0.00144373,0.03384842,0.00820317,0.03718960,-0.05230164,0.030519 54,0.01303478,-0.00483891,0.00655704,0.00732606,-0.00044815,0.00017152 ,0.00078832,-0.01366137,-0.00416068,-0.01064532,-0.08118107,-0.0299539 1,-0.03128320,-0.02106864,-0.00983566,-0.00528274,0.00006546,0.0000570 5,-0.00026309,0.00096986,0.00295372,-0.00075305,0.00003679,-0.00019226 ,-0.00008677,0.00096766,-0.00058847,-0.00004381,-0.00001854,0.00031439 ,0.00003886,-0.00025457,-0.00001614,0.00006480,-0.00011437,0.00048406, -0.00072690,-0.00244982,-0.00407189,0.00035800,0.20235020,0.00682383,- 0.08312477,-0.03043921,0.00901727,-0.01068730,-0.00859203,-0.00028220, -0.00044035,0.00047788,-0.00579264,-0.00036205,-0.00332985,-0.00826594 ,-0.05466499,-0.01429834,-0.02061964,-0.00521024,-0.00756228,0.0020312 5,0.00157657,-0.00095240,0.01914373,-0.03316795,-0.01234149,0.00021019 ,0.00118128,-0.00095255,-0.00275880,-0.00554717,0.00257663,0.00028436, 0.00053312,0.00020024,-0.00007139,-0.00003908,0.00006421,-0.00068401,0 .00035459,-0.00098231,-0.00548575,-0.00410941,-0.00005063,-0.00950667, 0.17997899,0.00028198,-0.02517703,-0.04937414,0.01501319,-0.01906505,- 0.01013878,-0.00126784,0.00047634,0.00217009,-0.03066835,-0.01001810,- 0.01539796,-0.01570282,-0.02051885,-0.04895448,-0.00124719,-0.00106237 ,0.00061389,-0.00034828,-0.00022510,-0.00036043,-0.00123271,0.00129564 ,0.00277671,-0.00030854,0.00060134,0.00148325,0.00037063,0.00151818,0. 00065863,0.00004022,0.00013480,0.00007504,0.00014881,0.00022065,0.0000 8946,0.00150379,0.00074486,0.00178749,0.00308834,0.00169248,0.00169134 ,0.02440259,0.06854076,0.11724811,-0.00528256,-0.00258016,-0.00289278, 0.00031467,-0.00040868,-0.00069762,0.00086739,-0.00016517,0.00006192,0 .00049086,0.00045665,0.00041075,-0.16034298,0.12925760,0.05212213,0.00 571130,-0.00820661,-0.00181840,-0.00027730,-0.00172017,0.00094547,0.00 009404,-0.00054778,-0.00006430,0.00003128,0.00004635,0.00001367,0.0000 8950,0.00001563,0.00006401,0.00045431,-0.00049787,-0.00002639,0.000013 64,0.00001876,0.00000347,0.00007408,0.00032468,-0.00045234,0.00126155, -0.00057622,0.00009747,-0.01775333,0.01380402,0.00416224,0.17425530,-0 .00296510,-0.00095433,-0.00106994,-0.00003726,-0.00005317,-0.00042270, -0.00040106,0.00121620,0.00006396,-0.00007848,0.00006040,0.00049999,0. 12379004,-0.17993026,-0.05344266,0.02003793,-0.02458481,-0.00644704,-0 .00340257,-0.00264776,0.00397275,-0.00072834,-0.00005504,-0.00004778,0 .00008890,0.00001129,0.00001561,0.00015040,0.00012782,-0.00003817,0.00 116603,-0.00139495,-0.00026882,-0.00007578,0.00003704,-0.00008388,-0.0 0025371,0.00099331,0.00002310,0.00019689,0.00132113,-0.00025270,-0.005 74483,0.00731146,0.00296178,-0.13079143,0.19649140,-0.00278038,-0.0011 4390,-0.00173311,-0.00099969,0.00005122,-0.00067090,-0.00171064,0.0020 3040,-0.00564234,0.02382203,-0.02273026,-0.01250840,0.05088888,-0.0532 6596,-0.06781394,-0.00976009,0.01246795,0.00356591,0.00180385,0.001632 26,-0.00088278,0.00015987,-0.00022234,0.00008502,-0.00005104,-0.000006 96,0.00000461,-0.00000009,0.00003478,-0.00002493,-0.00034355,0.0006051 9,0.00018489,-0.00004014,0.00035715,0.00006963,-0.00074001,-0.00007197 ,0.00061483,-0.00015528,-0.00044577,0.00000478,-0.00779185,0.00728567, 0.00293288,-0.05354158,0.05382324,0.07962717,-0.00029649,0.00003454,0. 00023119,0.00136212,0.00102356,-0.00002925,0.00294251,0.02544685,-0.00 586217,-0.05605953,-0.03698243,0.01014758,-0.00120201,-0.00075824,-0.0 0067015,0.00001151,-0.00020890,-0.00010647,-0.00000354,-0.00004487,0.0 0019217,0.00010144,-0.00006116,0.00003584,-0.00000598,-0.00000215,-0.0 0001762,0.00002724,-0.00005511,0.00004389,0.00002271,-0.00006869,-0.00 009698,-0.00014943,-0.00008326,-0.00000211,0.00018916,-0.00002721,0.00 008250,0.00035924,0.00001807,0.00055009,0.00041592,0.00078940,-0.00037 491,-0.00001470,-0.00054631,0.00035313,0.05855084,0.00030504,-0.000288 46,-0.00009951,-0.00087336,-0.00011249,-0.00028974,-0.00189073,-0.0186 7925,0.00293421,-0.03676479,-0.28530404,0.07050536,-0.00091217,-0.0007 8618,-0.00058451,-0.00043861,0.00121194,-0.00031546,-0.00003456,0.0000 8589,-0.00034001,-0.00012912,0.00004229,-0.00002726,0.00003889,0.00000 240,0.00004675,0.00000518,0.00007114,-0.00001648,-0.00001876,0.0000452 3,0.00009095,0.00006247,0.00018688,-0.00001493,0.00003305,-0.00005891, 0.00004660,0.00013359,0.00005233,0.00018788,0.00028474,0.00099711,-0.0 0093873,-0.00018992,0.00096728,0.00019586,0.03779093,0.30921176,-0.000 31999,0.00011706,-0.00010504,-0.00043952,0.00017858,-0.00012853,-0.001 46401,-0.01449128,0.00228467,0.00852341,0.06799566,-0.06653580,0.00603 919,0.03401627,-0.01502991,-0.00073453,-0.00268087,-0.00662936,0.00024 582,-0.00038884,-0.00002344,0.00026032,-0.00002007,0.00000959,-0.00000 224,0.00000615,-0.00000511,-0.00012180,-0.00005756,-0.00002501,-0.0001 0735,0.00014372,0.00011599,-0.00000247,0.00014132,0.00000545,0.0007281 1,0.00180965,-0.00097852,-0.00019507,-0.00025509,0.00045352,0.00068084 ,0.00018218,0.00128829,0.00021661,0.00009368,0.00107232,-0.01494133,-0 .07211280,0.07980344,0.00022923,-0.00015390,0.00042438,0.00014630,0.00 238533,0.00331475,-0.02201598,-0.00520633,-0.00814747,-0.25106237,-0.0 6742860,-0.08481173,0.00147650,0.00055019,-0.00154294,-0.00060091,-0.0 0056355,-0.00049770,-0.00002496,0.00001250,-0.00015198,-0.00007774,-0. 00010044,-0.00003755,0.00005891,0.00005484,-0.00001953,0.00001861,-0.0 0001358,0.00003414,0.00005012,0.00002156,0.00000578,-0.00007402,0.0000 8236,0.00000034,-0.00003673,0.00012100,-0.00002410,-0.00028041,-0.0007 2708,0.00179722,0.00142722,0.00018484,0.00019364,0.00044037,0.00006758 ,-0.00045456,-0.00342518,-0.00166829,-0.00092984,0.27335902,-0.0000619 6,-0.00014036,-0.00030139,0.00139036,-0.00148275,-0.00278066,0.0210618 3,0.00397734,0.00780103,-0.06835470,-0.07184329,-0.02745336,0.00110125 ,-0.00027879,0.00073362,0.00029891,0.00007462,-0.00004784,0.00003061,- 0.00000028,0.00015356,-0.00003212,0.00012049,0.00002090,-0.00005554,-0 .00005934,0.00004750,-0.00001218,0.00006496,-0.00001044,-0.00003423,-0 .00000372,-0.00004314,0.00005705,-0.00007955,-0.00003741,-0.00003734,0 .00009770,-0.00009895,-0.00048466,-0.00063282,0.00075729,0.00004438,0. 00100459,-0.00051893,-0.00011309,-0.00007891,-0.00017496,-0.02780111,- 0.00835054,-0.01225568,0.07228601,0.07672958,0.00086455,-0.00086924,0. 00000815,0.00072969,-0.00113746,-0.00131854,0.01265271,0.00327014,0.00 551179,-0.08458583,-0.02693012,-0.08517089,-0.02777945,-0.00944363,-0. 01310270,-0.00204027,-0.00063027,0.00053566,0.00007162,0.00017652,-0.0 0014071,-0.00025318,-0.00009199,0.00020326,0.00005514,-0.00007504,0.00 007379,0.00010127,0.00018468,-0.00003256,-0.00000079,0.00006315,0.0000 1627,-0.00003283,0.00011154,0.00004484,0.00012294,-0.00024581,0.000185 55,0.00153784,0.00052684,0.00041004,-0.00225068,-0.00060847,-0.0063527 0,0.00028455,-0.00021164,0.00109757,0.00912233,0.00228662,0.00378669,0 .09130888,0.03304440,0.09309632,-0.00598990,-0.00027535,-0.00064497,0. 00077546,0.00879285,-0.03283073,-0.05129038,-0.00996056,0.03009962,-0. 00252203,-0.00537228,0.02375690,-0.00374098,0.00282270,-0.00021875,0.0 0020766,0.00026978,-0.00007597,-0.00019872,-0.00038525,-0.00010638,-0. 00022794,-0.00041301,-0.00006396,0.00014766,0.00014616,-0.00003892,0.0 0004346,0.00001805,-0.00000849,0.00008933,0.00003568,0.00016981,0.0001 7850,0.00013382,0.00030820,-0.00006913,-0.00012668,0.00005842,0.000044 06,0.00000077,-0.00000814,-0.00010716,0.00011451,0.00006458,0.00006962 ,0.00020103,0.00140259,0.00124325,-0.00017720,-0.00036751,0.00022476,- 0.00064070,-0.00033078,0.05991817,-0.00073803,0.00056036,-0.00044324,- 0.00062368,0.00058351,-0.00449845,-0.00935650,-0.07001756,0.07135472,0 .00313338,0.00343783,-0.02109512,0.00346623,-0.00190397,-0.00093480,0. 00017263,-0.00058884,-0.00018332,-0.00046453,-0.00101065,-0.00029089,- 0.00030347,-0.00004406,-0.00030621,0.00014021,0.00006050,0.00001097,-0 .00004036,0.00002581,-0.00004814,0.00002677,0.00018453,0.00047248,0.00 025169,0.00049826,0.00085723,-0.00009255,0.00023453,-0.00003211,-0.000 07103,0.00007297,0.00001031,0.00012384,0.00024116,0.00035518,0.0000799 1,-0.00007799,-0.00104913,-0.00066761,0.00102896,-0.00055651,-0.000367 86,0.00033753,0.00053952,0.00782898,0.07443645,-0.00321984,-0.00056693 ,0.00102458,0.00127265,0.00377550,-0.01637829,0.02648622,0.07011434,-0 .28936706,0.00206957,0.00257570,-0.01240756,0.00226935,-0.00183161,0.0 0133457,-0.00030910,-0.00015455,0.00015594,0.00007868,0.00016448,0.000 25508,0.00002372,-0.00025121,0.00020210,0.00002941,0.00003707,-0.00002 422,-0.00001139,0.00005690,-0.00000660,-0.00000061,-0.00001169,-0.0000 0615,0.00001591,0.00001615,-0.00015923,0.00000623,0.00003272,-0.000016 87,0.00013823,0.00005082,0.00003623,0.00001051,0.00030853,0.00045560,- 0.00005039,0.00003510,-0.00079247,-0.00052146,-0.00030900,0.00075998,0 .00029215,0.00004337,0.00019278,-0.02923994,-0.07445678,0.31314712,0.0 0035319,0.00063361,0.00069422,-0.01338278,-0.03092150,0.00109883,-0.06 800153,-0.07243207,-0.00077262,0.00535143,0.02547083,-0.00109998,0.000 25077,-0.00026739,-0.00047766,0.00030348,0.00003265,0.00037099,-0.0002 9542,-0.00050124,0.00093635,0.00016686,-0.00018124,-0.00087026,-0.0000 5242,0.00009876,0.00002156,-0.00009705,0.00009646,-0.00008601,0.000092 23,0.00000836,0.00023587,0.00061479,-0.00058166,0.00132741,-0.00006153 ,-0.00007326,0.00005054,-0.00003447,-0.00003972,-0.00018400,-0.0001739 9,0.00010410,0.00012807,-0.00004909,-0.00011481,-0.00001219,-0.0031383 4,0.00331201,0.00269247,0.00125079,-0.00004636,-0.00028681,-0.00099811 ,-0.00308060,0.00030894,0.08173524,-0.00028067,0.00002447,0.00000326,- 0.00025056,-0.00331515,-0.00021660,-0.07505523,-0.29650271,-0.00028224 ,-0.00326012,-0.01708520,0.00094498,0.00002462,-0.00003084,0.00035478, -0.00001572,-0.00039810,-0.00089533,-0.00091852,-0.00204184,0.00188996 ,-0.00042785,-0.00012768,-0.00068833,0.00010696,0.00001070,0.00001109, 0.00001354,0.00003422,-0.00004716,0.00004647,0.00027362,0.00101545,-0. 00024512,0.00034657,0.00312635,-0.00005740,0.00013436,0.00003097,0.000 05022,0.00018854,0.00001955,0.00011044,0.00015065,-0.00007348,0.000065 88,0.00015073,-0.00016425,0.00271991,-0.00054821,-0.00205963,0.0000592 7,0.00088085,0.00025047,-0.00255914,-0.00850398,0.00066705,0.07878861, 0.32317104,0.00015671,-0.00069127,0.00061377,-0.00481051,-0.01679162,0 .00067300,-0.00104110,0.00123286,-0.05103566,-0.00394538,-0.01364252,0 .00024784,-0.00065818,-0.00056905,0.00017192,0.00047582,-0.00028960,0. 00015233,0.00020368,0.00050029,-0.00291208,-0.00030181,0.00009628,0.00 002620,0.00021489,0.00010170,0.00008462,-0.00003804,0.00007429,-0.0000 4589,0.00005590,0.00013630,0.00015168,0.00120014,0.00204577,-0.0022025 7,-0.00017597,0.00017871,0.00002542,-0.00009793,0.00010853,-0.00000780 ,0.00012534,0.00011236,-0.00018086,0.00010305,0.00018206,-0.00009267,0 .00179060,-0.00154910,-0.00017848,-0.00049737,0.00078648,0.00064974,0. 00959939,0.03108462,0.00045525,-0.00064734,-0.00368029,0.05402947,-0.0 0738036,0.00969860,0.00718300,-0.04592157,0.01920396,0.00832056,-0.026 42047,0.02603920,0.01495126,-0.00213600,-0.00267992,-0.00547299,0.0003 1278,0.00017836,-0.00087680,0.00051156,0.00065156,0.00006253,-0.000179 89,-0.00001487,-0.00005017,0.00011718,0.00012974,0.00013768,0.00016036 ,0.00010530,-0.00014683,-0.00053677,-0.00057162,0.00083830,0.00004810, -0.00007039,0.00010374,0.00009107,0.00010385,-0.00002384,-0.00004483,- 0.00011564,0.00000085,-0.00034435,-0.00033891,0.00006831,0.00038415,-0 .00035176,0.00329909,0.00016646,-0.00005858,0.00029808,-0.00052683,0.0 0045723,0.00019019,-0.00119799,0.00114586,0.00084780,0.00090204,0.0000 1063,0.00007565,0.00118175,0.00086933,0.00094583,0.08071425,0.00758223 ,-0.00877248,-0.00683606,0.01815150,-0.06228340,-0.00967159,0.00913928 ,-0.00780494,-0.00509347,0.00040525,0.00294884,0.00211677,-0.00064446, -0.00045856,0.00020034,-0.00045270,-0.00094476,0.00003238,0.00017386,0 .00024536,-0.00010065,-0.00050494,-0.00094906,0.00124879,-0.00037304,0 .00054622,0.00029722,-0.00063918,0.00160166,0.00023164,0.00001887,0.00 009310,-0.00003800,0.00018682,-0.00007767,0.00002576,-0.00001161,0.000 08047,0.00010026,0.00045034,0.00049821,0.00004659,0.00099161,0.0013072 2,-0.00459545,0.00003471,0.00014526,-0.00008586,-0.00025064,0.00012126 ,0.00004058,0.00056934,-0.00050921,-0.00043734,-0.00053417,-0.00015679 ,0.00009697,-0.00063142,0.00190548,0.00041324,-0.05778300,0.09112566,0 .01795861,-0.02206433,-0.01218259,0.00998383,-0.01273530,-0.03807023,- 0.00056315,0.00205974,0.00253238,-0.00075975,0.00023460,0.00068708,-0. 00118132,-0.00026040,-0.00034391,-0.00049293,-0.00053469,0.00019622,-0 .00010220,-0.00042772,-0.00040072,0.00059855,0.00042298,-0.00028134,-0 .00005563,-0.00042922,0.00015851,0.00101549,-0.00014678,-0.00156808,0. 00002328,0.00007938,0.00001205,0.00007206,0.00011142,0.00013287,-0.000 05150,-0.00004644,0.00013950,0.00073935,0.00037301,0.00017784,0.002146 31,-0.00153626,-0.00655927,0.00009880,0.00020552,0.00027992,0.00014471 ,0.00000293,-0.00009761,-0.00018869,0.00009335,0.00026654,-0.00008225, 0.00006330,0.00127175,0.00000047,0.00049041,0.00002539,-0.03216684,0.0 3719469,0.05257760,0.00150111,0.00019896,-0.00089119,-0.09854294,-0.10 932708,0.02438037,-0.01240307,-0.02797665,0.00434308,0.00104158,-0.000 36265,0.00020596,-0.00037559,0.00010732,-0.00025443,0.00009267,-0.0001 2319,-0.00010087,-0.00004325,-0.00002571,-0.00037729,0.00096005,0.0002 7791,0.00005870,0.00006464,-0.00021030,-0.00001910,-0.00009170,-0.0000 9278,0.00011829,0.00005106,0.00005237,0.00015318,0.00008552,0.00024725 ,0.00002363,-0.00002938,0.00002899,0.00002266,0.00005876,0.00007131,0. 00003657,-0.00001999,-0.00025243,0.00058276,-0.00001204,0.00001140,0.0 0011029,-0.00039135,0.00068849,0.00008125,0.00010473,0.00032035,-0.000 20836,0.00129783,0.00059877,0.00024319,-0.00510234,0.00022868,-0.00274 042,-0.00112567,0.02450902,0.00230031,0.11232379,-0.00211439,-0.003221 96,0.00085232,-0.11109334,-0.25686509,0.06164062,-0.00163211,0.0005050 7,0.00067811,-0.00056200,0.00008188,-0.00015018,-0.00028727,-0.0001684 2,0.00004072,-0.00008109,-0.00012387,-0.00009322,0.00002080,0.00005191 ,-0.00012048,0.00055267,0.00109844,0.00034129,-0.00014540,-0.00004158, 0.00012713,0.00002014,0.00011511,-0.00013105,0.00000019,-0.00000984,-0 .00001083,0.00001063,0.00000055,0.00003439,0.00000807,0.00000750,0.000 06117,0.00010824,0.00008389,0.00004213,0.00075013,0.00159138,-0.001998 63,0.00003525,0.00001503,0.00000473,-0.00028547,0.00009257,0.00014774, -0.00012964,0.00012917,0.00014511,0.00019639,0.00045739,-0.00040319,0. 00013445,0.00118718,-0.00009913,0.00390602,-0.01875709,-0.00300404,0.1 1021440,0.27367075,0.01512309,0.03051158,-0.01258415,0.02400095,0.0576 1399,-0.06177673,-0.00826352,-0.01352267,0.00331048,0.00006106,-0.0000 5135,0.00001967,0.00031132,-0.00016165,0.00003379,-0.00027050,0.000261 69,-0.00000496,-0.00029518,-0.00010594,-0.00012835,-0.00142432,-0.0024 1305,-0.00597718,0.00061999,0.00189239,-0.00087133,-0.00011669,-0.0001 4844,0.00022312,0.00022254,0.00001281,0.00010731,0.00015270,0.00006161 ,0.00001217,-0.00000378,0.00002698,-0.00002151,0.00007872,-0.00013659, 0.00003249,-0.00024354,0.00076462,0.00045632,0.00003053,-0.00001053,0. 00006261,0.00000408,0.00023553,0.00010817,0.00002636,0.00015493,-0.000 10085,0.00042495,-0.00074133,0.00076980,-0.00339960,-0.00056782,-0.000 58907,0.00150887,-0.01554198,-0.00022114,-0.02831479,-0.05806814,0.076 11278,-0.28606866,-0.03844971,-0.08353070,-0.00033632,0.00028388,0.000 60383,0.00109036,0.00044546,0.00033229,0.00046758,0.00000109,0.0002107 9,-0.00104633,0.00271143,0.00145306,0.00071004,0.00003177,0.00004435,0 .00123791,-0.00179402,0.00132063,-0.00981781,-0.00228848,-0.00282162,0 .00040869,0.00025179,0.00045127,0.00041903,-0.00020581,-0.00013113,-0. 00060453,-0.00006823,-0.00016413,-0.00002130,-0.00004881,-0.00002491,- 0.00005410,0.00000422,-0.00000102,0.00009500,0.00004242,-0.00005045,-0 .01222571,0.00156373,-0.00212928,-0.00060237,-0.00051198,-0.00045762,- 0.00001256,-0.00001410,-0.00003253,0.00000972,-0.00006263,0.00006967,0 .00000254,-0.00002680,0.00003232,0.00008654,-0.00001359,0.00008271,0.0 0122502,-0.00038765,0.00056251,0.00055558,0.00037333,-0.00023324,0.304 48168,-0.03525315,-0.04950638,-0.00972819,0.00221920,0.00053963,0.0007 5175,-0.00036864,0.00078739,0.00006565,-0.00017933,-0.00006752,-0.0003 9487,0.00273604,-0.00539867,-0.00248923,0.00029751,-0.00120784,0.00002 389,0.00043429,-0.00435057,0.00323757,-0.02952718,-0.00518568,-0.00701 104,0.00029685,0.00107242,-0.00006469,0.00038524,0.00077054,-0.0006406 9,-0.00171068,-0.00028684,-0.00013842,0.00001747,-0.00003934,-0.000090 15,-0.00005220,0.00010200,0.00002314,-0.00018380,0.00042067,-0.0000554 4,0.02070804,0.00112519,0.00564973,0.00165766,0.00092887,0.00087290,0. 00001991,0.00001104,0.00000573,-0.00003555,0.00004272,0.00008204,-0.00 011639,0.00014404,0.00001026,0.00019142,0.00009533,0.00025910,-0.00051 497,0.00009520,-0.00014615,0.00081556,0.00010004,-0.00006665,0.0381626 9,0.05980775,-0.07909911,-0.01098888,-0.07251213,-0.03395801,-0.003757 74,-0.01551092,0.00298983,0.00121451,-0.00568559,0.00049500,-0.0003926 0,-0.00027604,0.00184811,-0.00258726,-0.00152500,-0.00055092,-0.000145 90,0.00008839,0.00028718,0.00222216,-0.00044609,0.01288210,0.00296215, 0.00304636,0.00075321,-0.00031547,0.00054379,-0.00047886,-0.00030901,0 .00026946,0.00052545,0.00021965,0.00009053,0.00025145,0.00020154,0.000 06960,0.00003228,-0.00003043,0.00001770,0.00020026,0.00008343,0.000075 98,0.01039454,0.00113273,0.00359152,0.00092913,0.00041910,0.00055940,- 0.00007564,0.00006484,0.00004870,-0.00009417,0.00008634,0.00013995,-0. 00186768,-0.00011230,-0.00090233,-0.00002927,-0.00012920,-0.00006156,- 0.00009425,0.00035517,0.00126724,0.00024620,-0.00003658,0.00102660,0.0 8441318,0.00984375,0.08608443\\-0.00003412,0.00009022,0.00003512,-0.00 005005,-0.00006073,0.00004028,-0.00000033,0.00000647,-0.00001135,-0.00 001796,0.00000076,-0.00004364,0.00007749,0.00003775,0.00005574,0.00002 950,0.00000009,-0.00008334,-0.00000038,-0.00000857,0.00000986,0.000002 76,-0.00004562,0.00001179,0.00001135,0.00002081,-0.00000996,-0.0000173 9,-0.00000420,-0.00000305,-0.00001456,-0.00001180,-0.00000036,0.000004 93,0.00001132,0.00000187,0.00002051,0.00000781,0.00003027,-0.00002309, -0.00000536,-0.00000471,-0.00001832,-0.00005404,-0.00003837,-0.0000078 1,0.00001007,-0.00000356,-0.00000399,0.00000091,0.00002538,0.00001226, -0.00001095,-0.00000770,0.00000745,-0.00000919,-0.00001454,0.00000107, 0.00000636,0.00001069,0.00001617,-0.00001506,-0.00000979,-0.00000533,0 .00003697,0.00000153,0.00000986,-0.00000402,0.00000785\\\@ The archive entry for this job was punched. If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 27 minutes 55.6 seconds. Elapsed time: 0 days 0 hours 2 minutes 20.2 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Oct 17 09:50:14 2020.