Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273127/Gau-281397.inp" -scrdir="/scratch/webmo-1704971/273127/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 281399. 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 20-Aug-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=4,6=6,7=112,11=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; --------------- C10H10Cl2 trans --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 C 3 B4 2 A3 1 D2 0 C 5 B5 3 A4 2 D3 0 C 6 B6 5 A5 3 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 H 10 B10 9 A9 8 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 7 A11 6 D10 0 H 7 B13 6 A12 5 D11 0 H 6 B14 5 A13 3 D12 0 C 2 B15 1 A14 3 D13 0 H 16 B16 2 A15 1 D14 0 H 16 B17 2 A16 1 D15 0 H 16 B18 2 A17 1 D16 0 H 2 B19 1 A18 3 D17 0 Cl 1 B20 2 A19 3 D18 0 Cl 1 B21 2 A20 3 D19 0 Variables: B1 1.60291 B2 1.57563 B3 1.09203 B4 1.49445 B5 1.34522 B6 1.34189 B7 1.34139 B8 1.34151 B9 1.34252 B10 1.10217 B11 1.1039 B12 1.1038 B13 1.10387 B14 1.10376 B15 1.52384 B16 1.11391 B17 1.1138 B18 1.11399 B19 1.09251 B20 1.1029 B21 1.10136 A1 60.64142 A2 118.64633 A3 119.0471 A4 118.99062 A5 120.96336 A6 119.91692 A7 119.65589 A8 120.15739 A9 118.57394 A10 119.87007 A11 120.16062 A12 120.07135 A13 119.74773 A14 119.88256 A15 109.24786 A16 113.63888 A17 109.81659 A18 118.91181 A19 119.28224 A20 122.82555 D1 109.7036 D2 -107.3348 D3 149.33665 D4 179.81325 D5 -0.37156 D6 -0.14843 D7 0.17615 D8 -179.07188 D9 -179.4686 D10 -179.78642 D11 179.77632 D12 -0.36599 D13 103.80265 D14 -156.29686 D15 -36.53666 D16 84.99334 D17 -110.52744 D18 112.34169 D19 -108.03144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6029 estimate D2E/DX2 ! ! R2 R(1,3) 1.6048 estimate D2E/DX2 ! ! R3 R(1,21) 1.1029 estimate D2E/DX2 ! ! R4 R(1,22) 1.1014 estimate D2E/DX2 ! ! R5 R(2,3) 1.5756 estimate D2E/DX2 ! ! R6 R(2,16) 1.5238 estimate D2E/DX2 ! ! R7 R(2,20) 1.0925 estimate D2E/DX2 ! ! R8 R(3,4) 1.092 estimate D2E/DX2 ! ! R9 R(3,5) 1.4944 estimate D2E/DX2 ! ! R10 R(5,6) 1.3452 estimate D2E/DX2 ! ! R11 R(5,10) 1.3449 estimate D2E/DX2 ! ! R12 R(6,7) 1.3419 estimate D2E/DX2 ! ! R13 R(6,15) 1.1038 estimate D2E/DX2 ! ! R14 R(7,8) 1.3414 estimate D2E/DX2 ! ! R15 R(7,14) 1.1039 estimate D2E/DX2 ! ! R16 R(8,9) 1.3415 estimate D2E/DX2 ! ! R17 R(8,13) 1.1038 estimate D2E/DX2 ! ! R18 R(9,10) 1.3425 estimate D2E/DX2 ! ! R19 R(9,12) 1.1039 estimate D2E/DX2 ! ! R20 R(10,11) 1.1022 estimate D2E/DX2 ! ! R21 R(16,17) 1.1139 estimate D2E/DX2 ! ! R22 R(16,18) 1.1138 estimate D2E/DX2 ! ! R23 R(16,19) 1.114 estimate D2E/DX2 ! ! R24 R(21,22) 1.7725 estimate D2E/DX2 ! ! A1 A(2,1,21) 119.2822 estimate D2E/DX2 ! ! A2 A(2,1,22) 122.8256 estimate D2E/DX2 ! ! A3 A(3,1,21) 122.4667 estimate D2E/DX2 ! ! A4 A(3,1,22) 120.2042 estimate D2E/DX2 ! ! A5 A(1,2,16) 119.8826 estimate D2E/DX2 ! ! A6 A(1,2,20) 118.9118 estimate D2E/DX2 ! ! A7 A(3,2,16) 115.1227 estimate D2E/DX2 ! ! A8 A(3,2,20) 120.3021 estimate D2E/DX2 ! ! A9 A(16,2,20) 112.6995 estimate D2E/DX2 ! ! A10 A(1,3,4) 119.5709 estimate D2E/DX2 ! ! A11 A(1,3,5) 117.755 estimate D2E/DX2 ! ! A12 A(2,3,4) 118.6463 estimate D2E/DX2 ! ! A13 A(2,3,5) 119.0471 estimate D2E/DX2 ! ! A14 A(4,3,5) 112.312 estimate D2E/DX2 ! ! A15 A(3,5,6) 118.9906 estimate D2E/DX2 ! ! A16 A(3,5,10) 122.397 estimate D2E/DX2 ! ! A17 A(6,5,10) 118.6038 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.9634 estimate D2E/DX2 ! ! A19 A(5,6,15) 119.7477 estimate D2E/DX2 ! ! A20 A(7,6,15) 119.2887 estimate D2E/DX2 ! ! A21 A(6,7,8) 119.9169 estimate D2E/DX2 ! ! A22 A(6,7,14) 120.0713 estimate D2E/DX2 ! ! A23 A(8,7,14) 120.0116 estimate D2E/DX2 ! ! A24 A(7,8,9) 119.6559 estimate D2E/DX2 ! ! A25 A(7,8,13) 120.1606 estimate D2E/DX2 ! ! A26 A(9,8,13) 120.1825 estimate D2E/DX2 ! ! A27 A(8,9,10) 120.1574 estimate D2E/DX2 ! ! A28 A(8,9,12) 119.8701 estimate D2E/DX2 ! ! A29 A(10,9,12) 119.9716 estimate D2E/DX2 ! ! A30 A(5,10,9) 120.6971 estimate D2E/DX2 ! ! A31 A(5,10,11) 120.7261 estimate D2E/DX2 ! ! A32 A(9,10,11) 118.5739 estimate D2E/DX2 ! ! A33 A(2,16,17) 109.2479 estimate D2E/DX2 ! ! A34 A(2,16,18) 113.6389 estimate D2E/DX2 ! ! A35 A(2,16,19) 109.8166 estimate D2E/DX2 ! ! A36 A(17,16,18) 107.2847 estimate D2E/DX2 ! ! A37 A(17,16,19) 108.3553 estimate D2E/DX2 ! ! A38 A(18,16,19) 108.3465 estimate D2E/DX2 ! ! D1 D(21,1,2,16) -143.8557 estimate D2E/DX2 ! ! D2 D(21,1,2,20) 1.8143 estimate D2E/DX2 ! ! D3 D(22,1,2,16) -4.2288 estimate D2E/DX2 ! ! D4 D(22,1,2,20) 141.4411 estimate D2E/DX2 ! ! D5 D(21,1,3,4) 144.7739 estimate D2E/DX2 ! ! D6 D(21,1,3,5) 2.4153 estimate D2E/DX2 ! ! D7 D(22,1,3,4) 4.1907 estimate D2E/DX2 ! ! D8 D(22,1,3,5) -138.1679 estimate D2E/DX2 ! ! D9 D(16,2,3,4) -1.8636 estimate D2E/DX2 ! ! D10 D(16,2,3,5) 141.098 estimate D2E/DX2 ! ! D11 D(20,2,3,4) -142.0113 estimate D2E/DX2 ! ! D12 D(20,2,3,5) 0.9503 estimate D2E/DX2 ! ! D13 D(1,2,16,17) -156.2969 estimate D2E/DX2 ! ! D14 D(1,2,16,18) -36.5367 estimate D2E/DX2 ! ! D15 D(1,2,16,19) 84.9933 estimate D2E/DX2 ! ! D16 D(3,2,16,17) -87.0953 estimate D2E/DX2 ! ! D17 D(3,2,16,18) 32.6649 estimate D2E/DX2 ! ! D18 D(3,2,16,19) 154.1949 estimate D2E/DX2 ! ! D19 D(20,2,16,17) 56.0552 estimate D2E/DX2 ! ! D20 D(20,2,16,18) 175.8154 estimate D2E/DX2 ! ! D21 D(20,2,16,19) -62.6546 estimate D2E/DX2 ! ! D22 D(1,3,5,6) 79.4481 estimate D2E/DX2 ! ! D23 D(1,3,5,10) -101.627 estimate D2E/DX2 ! ! D24 D(2,3,5,6) 149.3367 estimate D2E/DX2 ! ! D25 D(2,3,5,10) -31.7384 estimate D2E/DX2 ! ! D26 D(4,3,5,6) -65.5113 estimate D2E/DX2 ! ! D27 D(4,3,5,10) 113.4136 estimate D2E/DX2 ! ! D28 D(3,5,6,7) 179.8133 estimate D2E/DX2 ! ! D29 D(3,5,6,15) -0.366 estimate D2E/DX2 ! ! D30 D(10,5,6,7) 0.8472 estimate D2E/DX2 ! ! D31 D(10,5,6,15) -179.3321 estimate D2E/DX2 ! ! D32 D(3,5,10,9) -179.7462 estimate D2E/DX2 ! ! D33 D(3,5,10,11) -0.3725 estimate D2E/DX2 ! ! D34 D(6,5,10,9) -0.8173 estimate D2E/DX2 ! ! D35 D(6,5,10,11) 178.5564 estimate D2E/DX2 ! ! D36 D(5,6,7,8) -0.3716 estimate D2E/DX2 ! ! D37 D(5,6,7,14) 179.7763 estimate D2E/DX2 ! ! D38 D(15,6,7,8) 179.8069 estimate D2E/DX2 ! ! D39 D(15,6,7,14) -0.0452 estimate D2E/DX2 ! ! D40 D(6,7,8,9) -0.1484 estimate D2E/DX2 ! ! D41 D(6,7,8,13) -179.7864 estimate D2E/DX2 ! ! D42 D(14,7,8,9) 179.7038 estimate D2E/DX2 ! ! D43 D(14,7,8,13) 0.0658 estimate D2E/DX2 ! ! D44 D(7,8,9,10) 0.1761 estimate D2E/DX2 ! ! D45 D(7,8,9,12) -179.4686 estimate D2E/DX2 ! ! D46 D(13,8,9,10) 179.8141 estimate D2E/DX2 ! ! D47 D(13,8,9,12) 0.1693 estimate D2E/DX2 ! ! D48 D(8,9,10,5) 0.315 estimate D2E/DX2 ! ! D49 D(8,9,10,11) -179.0719 estimate D2E/DX2 ! ! D50 D(12,9,10,5) 179.9594 estimate D2E/DX2 ! ! D51 D(12,9,10,11) 0.5725 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= 123 maximum allowed number of steps= 132. 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 1.602905 3 6 0 1.373269 0.000000 0.830416 4 1 0 1.987965 0.902244 0.855364 5 6 0 2.196527 -1.247139 0.813951 6 6 0 2.974248 -1.500924 -0.253920 7 6 0 3.732285 -2.606833 -0.308714 8 6 0 3.726092 -3.473563 0.715035 9 6 0 2.962409 -3.225909 1.789800 10 6 0 2.205686 -2.118059 1.838670 11 1 0 1.600183 -1.932621 2.740757 12 1 0 2.961335 -3.932349 2.638049 13 1 0 4.350760 -4.382744 0.675724 14 1 0 4.362221 -2.802338 -1.193857 15 1 0 2.989716 -0.793173 -1.100762 16 6 0 -0.315220 1.283091 2.362119 17 1 0 0.133830 1.227244 3.379977 18 1 0 0.084853 2.200716 1.873803 19 1 0 -1.418092 1.396251 2.470974 20 1 0 -0.335347 -0.895617 2.131091 21 17 0 -0.365673 -0.889757 -0.539440 22 17 0 -0.286480 0.880050 -0.597031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.602905 0.000000 3 C 1.604823 1.575629 0.000000 4 H 2.344717 2.307567 1.092025 0.000000 5 C 2.653790 2.646230 1.494450 2.159875 0.000000 6 C 3.341168 3.814017 2.447794 2.824621 1.345216 7 C 4.562985 4.937593 3.695694 4.087952 2.338311 8 C 5.143994 5.170852 4.196990 4.710463 2.703020 9 C 4.731357 4.383753 3.721864 4.343312 2.335463 10 C 3.568183 3.067052 2.489110 3.183790 1.344855 11 H 3.715825 2.755053 2.726888 3.426593 2.130280 12 H 5.584996 5.030348 4.610082 5.243920 3.335059 13 H 6.212419 6.244775 5.300738 5.791905 3.806815 14 H 5.320467 5.891006 4.569969 4.853898 3.337689 15 H 3.283170 4.108204 2.640355 2.775675 2.121641 16 C 2.706528 1.523841 2.615995 2.778492 3.886870 17 H 3.598372 2.163798 3.089109 3.149145 4.118468 18 H 2.891624 2.218949 2.755326 2.518944 4.179731 19 H 3.172729 2.171185 3.525995 3.802034 4.774798 20 H 2.335837 1.092505 2.326639 3.202743 2.875553 21 Cl 1.102896 2.348409 2.385810 3.270529 2.919632 22 Cl 1.101365 2.386688 2.359419 2.698712 3.561057 6 7 8 9 10 6 C 0.000000 7 C 1.341885 0.000000 8 C 2.322810 1.341388 0.000000 9 C 2.674416 2.319424 1.341515 0.000000 10 C 2.313110 2.679677 2.326281 1.342517 0.000000 11 H 3.323027 3.781494 3.316254 2.105368 1.102171 12 H 3.778290 3.321863 2.119745 1.103896 2.121712 13 H 3.326245 2.122614 1.103796 2.122957 3.329051 14 H 2.122175 1.103865 2.121101 3.322813 3.783530 15 H 1.103763 2.113790 3.320220 3.778134 3.318175 16 C 5.041330 6.216684 6.455296 5.603703 4.265769 17 H 5.358739 6.423042 6.488747 5.509999 4.226022 18 H 5.155380 6.417138 6.840965 6.142934 4.811546 19 H 5.925481 7.090679 7.298016 6.404463 5.087430 20 H 4.124087 5.042473 5.014609 4.052399 2.834911 21 Cl 3.407362 4.449139 4.999229 4.686053 3.711606 22 Cl 4.052050 5.328409 6.064338 5.754228 4.596976 11 12 13 14 15 11 H 0.000000 12 H 2.421197 0.000000 13 H 4.222930 2.446237 0.000000 14 H 4.885330 4.233545 2.448090 0.000000 15 H 4.241039 4.882002 4.230054 2.434991 0.000000 16 C 3.762039 6.165449 7.531068 7.156406 5.217760 17 H 3.541686 5.930147 7.521133 7.418678 5.684645 18 H 4.486903 6.817089 7.935697 7.262022 5.123440 19 H 4.501572 6.899368 8.360583 8.029393 6.081089 20 H 2.278891 4.510749 6.019779 6.062838 4.638039 21 Cl 3.963816 5.515685 5.993523 5.141907 3.403387 22 Cl 4.755149 6.646294 7.128877 5.960419 3.713068 16 17 18 19 20 16 C 0.000000 17 H 1.113912 0.000000 18 H 1.113799 1.794047 0.000000 19 H 1.113993 1.806464 1.806272 0.000000 20 H 2.191015 2.507266 3.135290 2.557444 0.000000 21 Cl 3.625308 4.482524 3.946864 3.923775 2.670709 22 Cl 2.986610 4.014200 2.826140 3.310538 3.255462 21 22 21 Cl 0.000000 22 Cl 1.772514 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439148 -0.387244 0.141699 2 6 0 -1.303883 1.205080 0.266252 3 6 0 -0.369003 0.426348 -0.734838 4 1 0 -0.532874 0.549285 -1.807475 5 6 0 1.077325 0.260500 -0.397184 6 6 0 1.726180 -0.835782 -0.829341 7 6 0 3.025725 -1.023010 -0.552240 8 6 0 3.697075 -0.105135 0.159178 9 6 0 3.063196 0.997178 0.586690 10 6 0 1.762787 1.178732 0.306823 11 1 0 1.271843 2.101081 0.657574 12 1 0 3.614450 1.759009 1.164893 13 1 0 4.767006 -0.253370 0.386420 14 1 0 3.542739 -1.929881 -0.911126 15 1 0 1.184634 -1.596185 -1.418247 16 6 0 -2.342011 2.108692 -0.387865 17 1 0 -1.891119 3.109731 -0.576054 18 1 0 -2.715952 1.725285 -1.364448 19 1 0 -3.212941 2.238884 0.294419 20 1 0 -0.894408 1.630076 1.185641 21 17 0 -1.145836 -1.021904 0.994667 22 17 0 -2.296683 -0.877276 -0.345646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6774369 0.5208105 0.4538652 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 967.3593643057 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.23D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. 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) = -1306.14311090 A.U. after 17 cycles NFock= 17 Conv=0.25D-08 -V/T= 1.9958 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52278-101.52227 -10.26230 -10.19362 -10.18973 Alpha occ. eigenvalues -- -10.17773 -10.17309 -10.16597 -10.16565 -10.16492 Alpha occ. eigenvalues -- -10.16440 -10.16409 -9.48848 -9.48781 -7.25318 Alpha occ. eigenvalues -- -7.25236 -7.23552 -7.23505 -7.23484 -7.23441 Alpha occ. eigenvalues -- -1.30801 -0.96429 -0.89506 -0.86176 -0.77443 Alpha occ. eigenvalues -- -0.76294 -0.72889 -0.69475 -0.63220 -0.61694 Alpha occ. eigenvalues -- -0.58634 -0.57667 -0.56032 -0.53200 -0.51759 Alpha occ. eigenvalues -- -0.47693 -0.45298 -0.44133 -0.43162 -0.42719 Alpha occ. eigenvalues -- -0.41475 -0.39329 -0.38899 -0.38071 -0.34948 Alpha occ. eigenvalues -- -0.34736 -0.31317 -0.28104 -0.27020 -0.26722 Alpha occ. eigenvalues -- -0.20937 -0.19855 Alpha virt. eigenvalues -- -0.02449 -0.01056 -0.00281 0.00015 0.01404 Alpha virt. eigenvalues -- 0.01614 0.02455 0.03113 0.03393 0.04202 Alpha virt. eigenvalues -- 0.04606 0.05206 0.05436 0.06178 0.06592 Alpha virt. eigenvalues -- 0.07292 0.07821 0.08383 0.08571 0.09190 Alpha virt. eigenvalues -- 0.10035 0.10598 0.11197 0.11986 0.12176 Alpha virt. eigenvalues -- 0.12326 0.13958 0.14290 0.14321 0.14591 Alpha virt. eigenvalues -- 0.15088 0.15441 0.16079 0.16701 0.16990 Alpha virt. eigenvalues -- 0.17690 0.17788 0.18530 0.18677 0.18874 Alpha virt. eigenvalues -- 0.19003 0.19723 0.20036 0.20702 0.20951 Alpha virt. eigenvalues -- 0.21090 0.21552 0.21866 0.22484 0.22944 Alpha virt. eigenvalues -- 0.23238 0.23680 0.23889 0.24231 0.24478 Alpha virt. eigenvalues -- 0.25357 0.25725 0.26156 0.26840 0.27303 Alpha virt. eigenvalues -- 0.27679 0.27940 0.28639 0.29328 0.29903 Alpha virt. eigenvalues -- 0.31267 0.33013 0.33193 0.34218 0.35735 Alpha virt. eigenvalues -- 0.36162 0.37136 0.37907 0.39173 0.40675 Alpha virt. eigenvalues -- 0.42067 0.42934 0.44078 0.44822 0.45533 Alpha virt. eigenvalues -- 0.47244 0.49024 0.49355 0.50911 0.51377 Alpha virt. eigenvalues -- 0.51940 0.52038 0.53167 0.53485 0.53805 Alpha virt. eigenvalues -- 0.54256 0.55242 0.55651 0.56587 0.58316 Alpha virt. eigenvalues -- 0.59194 0.59691 0.60412 0.61401 0.61748 Alpha virt. eigenvalues -- 0.62170 0.62697 0.63325 0.64188 0.64771 Alpha virt. eigenvalues -- 0.65418 0.65955 0.66193 0.66444 0.67885 Alpha virt. eigenvalues -- 0.68516 0.70086 0.70621 0.71147 0.71618 Alpha virt. eigenvalues -- 0.71816 0.72706 0.73963 0.74849 0.76045 Alpha virt. eigenvalues -- 0.78836 0.79167 0.79549 0.80684 0.81668 Alpha virt. eigenvalues -- 0.82522 0.83394 0.83974 0.84351 0.85684 Alpha virt. eigenvalues -- 0.86620 0.87378 0.88311 0.88750 0.89426 Alpha virt. eigenvalues -- 0.90626 0.91840 0.94756 0.95444 0.97671 Alpha virt. eigenvalues -- 1.00757 1.01100 1.04109 1.04899 1.07761 Alpha virt. eigenvalues -- 1.08466 1.10422 1.11501 1.12179 1.13404 Alpha virt. eigenvalues -- 1.14382 1.17097 1.18541 1.20480 1.21069 Alpha virt. eigenvalues -- 1.22726 1.24812 1.26008 1.27555 1.29242 Alpha virt. eigenvalues -- 1.30451 1.31127 1.32650 1.34195 1.36302 Alpha virt. eigenvalues -- 1.36678 1.37333 1.39490 1.40266 1.40838 Alpha virt. eigenvalues -- 1.41698 1.44269 1.44397 1.46935 1.48194 Alpha virt. eigenvalues -- 1.49731 1.49992 1.51488 1.53359 1.55045 Alpha virt. eigenvalues -- 1.56650 1.58304 1.60279 1.62580 1.64486 Alpha virt. eigenvalues -- 1.66077 1.67586 1.69239 1.69777 1.73554 Alpha virt. eigenvalues -- 1.77567 1.79099 1.79796 1.80658 1.85492 Alpha virt. eigenvalues -- 1.87143 1.92605 1.93270 1.94465 1.98627 Alpha virt. eigenvalues -- 2.01156 2.11145 2.15076 2.16934 2.17650 Alpha virt. eigenvalues -- 2.21532 2.21700 2.22778 2.24458 2.28800 Alpha virt. eigenvalues -- 2.31119 2.31762 2.34287 2.36733 2.36920 Alpha virt. eigenvalues -- 2.37550 2.40056 2.44640 2.44824 2.46352 Alpha virt. eigenvalues -- 2.48072 2.48842 2.51428 2.53528 2.54942 Alpha virt. eigenvalues -- 2.57185 2.57411 2.59251 2.60172 2.61890 Alpha virt. eigenvalues -- 2.69110 2.69362 2.69651 2.70694 2.73371 Alpha virt. eigenvalues -- 2.74029 2.75195 2.76388 2.77129 2.79043 Alpha virt. eigenvalues -- 2.79522 2.81559 2.85518 2.86144 2.86328 Alpha virt. eigenvalues -- 2.86961 2.90822 2.91490 2.92210 2.96634 Alpha virt. eigenvalues -- 2.99271 3.01334 3.02730 3.04285 3.07719 Alpha virt. eigenvalues -- 3.10715 3.11781 3.15528 3.16867 3.17565 Alpha virt. eigenvalues -- 3.19117 3.21387 3.24598 3.24836 3.28019 Alpha virt. eigenvalues -- 3.28183 3.29515 3.29969 3.32979 3.35366 Alpha virt. eigenvalues -- 3.35846 3.41123 3.43376 3.45618 3.47333 Alpha virt. eigenvalues -- 3.47700 3.49126 3.49540 3.51185 3.52627 Alpha virt. eigenvalues -- 3.53236 3.55622 3.57610 3.59275 3.61180 Alpha virt. eigenvalues -- 3.61522 3.62305 3.64674 3.65353 3.66861 Alpha virt. eigenvalues -- 3.68202 3.71330 3.73415 3.74039 3.76361 Alpha virt. eigenvalues -- 3.76838 3.77577 3.78817 3.80372 3.81473 Alpha virt. eigenvalues -- 3.84702 3.85743 3.88877 3.89715 3.92616 Alpha virt. eigenvalues -- 3.93595 3.95193 3.97722 3.99910 4.01706 Alpha virt. eigenvalues -- 4.05617 4.08092 4.12748 4.15415 4.20104 Alpha virt. eigenvalues -- 4.20246 4.22713 4.29421 4.40444 4.59014 Alpha virt. eigenvalues -- 4.60448 4.69907 4.78569 4.89188 4.94024 Alpha virt. eigenvalues -- 5.03794 5.10016 5.50727 10.35458 10.46000 Alpha virt. eigenvalues -- 23.60411 23.85600 23.96620 24.08352 24.14179 Alpha virt. eigenvalues -- 24.17443 24.20251 24.24931 24.36509 24.72904 Alpha virt. eigenvalues -- 26.47513 26.72328 27.12456 27.64765 29.10009 Alpha virt. eigenvalues -- 29.54142 216.56019 216.68771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 20.442765 -3.081458 -5.701901 0.093623 1.834011 -0.156925 2 C -3.081458 17.527269 -13.488638 0.256547 6.979042 2.861655 3 C -5.701901 -13.488638 36.592309 -0.171066 -16.914711 -6.428835 4 H 0.093623 0.256547 -0.171066 0.595481 0.125447 0.139770 5 C 1.834011 6.979042 -16.914711 0.125447 25.872849 3.474668 6 C -0.156925 2.861655 -6.428835 0.139770 3.474668 11.846459 7 C -0.697468 1.423525 -4.392880 0.088026 2.096007 -0.850781 8 C 0.218947 -0.399324 0.950041 -0.011169 -2.716371 0.385165 9 C -0.212027 -0.419860 0.341579 -0.019159 -0.041883 -1.729511 10 C 0.688452 -6.151443 14.822186 -0.250883 -14.270173 -4.526012 11 H 0.030278 -0.026377 -0.021407 0.000458 -0.087775 0.005964 12 H 0.000700 -0.004074 0.010814 0.000008 0.006068 -0.007706 13 H -0.000480 0.000088 -0.000357 -0.000003 -0.009448 0.035265 14 H -0.000548 -0.000890 0.001248 -0.000003 0.034629 -0.080721 15 H 0.010065 -0.010360 0.021936 0.001386 -0.104403 0.479193 16 C 0.192663 0.186009 -0.457888 0.016287 0.281438 0.060536 17 H 0.043186 0.061527 -0.175230 0.002505 0.072291 0.008891 18 H -0.042770 -0.154491 0.127096 -0.001717 -0.009120 -0.012175 19 H -0.055186 -0.130431 0.143467 -0.001300 -0.051269 -0.008932 20 H 0.093383 -0.038147 0.483946 -0.001390 -0.363921 -0.098659 21 Cl -2.077221 2.331035 -5.071004 0.090473 1.197138 1.638006 22 Cl -5.235624 -1.586750 5.967316 -0.057016 -3.016438 -0.720158 7 8 9 10 11 12 1 C -0.697468 0.218947 -0.212027 0.688452 0.030278 0.000700 2 C 1.423525 -0.399324 -0.419860 -6.151443 -0.026377 -0.004074 3 C -4.392880 0.950041 0.341579 14.822186 -0.021407 0.010814 4 H 0.088026 -0.011169 -0.019159 -0.250883 0.000458 0.000008 5 C 2.096007 -2.716371 -0.041883 -14.270173 -0.087775 0.006068 6 C -0.850781 0.385165 -1.729511 -4.526012 0.005964 -0.007706 7 C 11.666963 -0.619549 1.772468 -5.672784 -0.007499 0.021883 8 C -0.619549 6.542749 -0.481833 2.051557 0.031649 -0.057225 9 C 1.772468 -0.481833 7.579943 -0.974046 -0.070597 0.429621 10 C -5.672784 2.051557 -0.974046 21.427382 0.474448 -0.063979 11 H -0.007499 0.031649 -0.070597 0.474448 0.607092 -0.008735 12 H 0.021883 -0.057225 0.429621 -0.063979 -0.008735 0.606291 13 H -0.082159 0.437503 -0.079367 0.033224 -0.000534 -0.008348 14 H 0.448186 -0.086403 0.032088 -0.013025 0.000146 -0.000477 15 H -0.126376 0.037707 -0.023726 0.056795 -0.000475 0.000126 16 C 0.037575 -0.026812 -0.032452 -0.293046 0.000147 -0.000045 17 H 0.000686 -0.000250 -0.002195 -0.038580 0.000212 0.000001 18 H -0.002103 0.000487 0.000508 0.024225 -0.000038 0.000000 19 H -0.000867 0.000254 0.001311 0.026318 0.000083 0.000000 20 H -0.026254 0.014594 0.018031 0.284450 0.002774 0.000124 21 Cl 1.404408 -0.266045 0.153263 -2.772163 0.003907 -0.001374 22 Cl -0.220090 0.063611 0.070560 1.795790 -0.009188 0.000186 13 14 15 16 17 18 1 C -0.000480 -0.000548 0.010065 0.192663 0.043186 -0.042770 2 C 0.000088 -0.000890 -0.010360 0.186009 0.061527 -0.154491 3 C -0.000357 0.001248 0.021936 -0.457888 -0.175230 0.127096 4 H -0.000003 -0.000003 0.001386 0.016287 0.002505 -0.001717 5 C -0.009448 0.034629 -0.104403 0.281438 0.072291 -0.009120 6 C 0.035265 -0.080721 0.479193 0.060536 0.008891 -0.012175 7 C -0.082159 0.448186 -0.126376 0.037575 0.000686 -0.002103 8 C 0.437503 -0.086403 0.037707 -0.026812 -0.000250 0.000487 9 C -0.079367 0.032088 -0.023726 -0.032452 -0.002195 0.000508 10 C 0.033224 -0.013025 0.056795 -0.293046 -0.038580 0.024225 11 H -0.000534 0.000146 -0.000475 0.000147 0.000212 -0.000038 12 H -0.008348 -0.000477 0.000126 -0.000045 0.000001 0.000000 13 H 0.606695 -0.008345 -0.000495 -0.000001 -0.000000 -0.000000 14 H -0.008345 0.604928 -0.008380 -0.000011 -0.000000 0.000000 15 H -0.000495 -0.008380 0.594144 0.000262 0.000005 0.000010 16 C -0.000001 -0.000011 0.000262 5.450593 0.425441 0.406911 17 H -0.000000 -0.000000 0.000005 0.425441 0.548333 -0.029178 18 H -0.000000 0.000000 0.000010 0.406911 -0.029178 0.546744 19 H -0.000000 0.000000 -0.000001 0.400772 -0.033121 -0.026806 20 H -0.000000 0.000001 0.000082 -0.037465 -0.005836 0.007991 21 Cl 0.000242 -0.000089 0.002750 0.175380 0.007392 -0.021904 22 Cl -0.000014 0.000174 -0.010342 -0.221544 -0.024005 0.042533 19 20 21 22 1 C -0.055186 0.093383 -2.077221 -5.235624 2 C -0.130431 -0.038147 2.331035 -1.586750 3 C 0.143467 0.483946 -5.071004 5.967316 4 H -0.001300 -0.001390 0.090473 -0.057016 5 C -0.051269 -0.363921 1.197138 -3.016438 6 C -0.008932 -0.098659 1.638006 -0.720158 7 C -0.000867 -0.026254 1.404408 -0.220090 8 C 0.000254 0.014594 -0.266045 0.063611 9 C 0.001311 0.018031 0.153263 0.070560 10 C 0.026318 0.284450 -2.772163 1.795790 11 H 0.000083 0.002774 0.003907 -0.009188 12 H 0.000000 0.000124 -0.001374 0.000186 13 H -0.000000 -0.000000 0.000242 -0.000014 14 H 0.000000 0.000001 -0.000089 0.000174 15 H -0.000001 0.000082 0.002750 -0.010342 16 C 0.400772 -0.037465 0.175380 -0.221544 17 H -0.033121 -0.005836 0.007392 -0.024005 18 H -0.026806 0.007991 -0.021904 0.042533 19 H 0.571414 0.000301 -0.008803 0.040289 20 H 0.000301 0.593764 -0.043134 0.018965 21 Cl -0.008803 -0.043134 23.884807 -3.943322 22 Cl 0.040289 0.018965 -3.943322 23.632862 Mulliken charges: 1 1 C -0.386466 2 C -0.134452 3 C -0.638020 4 H 0.103696 5 C 1.611925 6 C -0.315155 7 C -0.260915 8 C -0.069284 9 C -0.312715 10 C -0.658693 11 H 0.075470 12 H 0.076142 13 H 0.076534 14 H 0.077492 15 H 0.080097 16 C -0.564750 17 H 0.137926 18 H 0.143798 19 H 0.132508 20 H 0.096401 21 Cl 0.316257 22 Cl 0.412205 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.386466 2 C -0.038052 3 C -0.534324 5 C 1.611925 6 C -0.235058 7 C -0.183424 8 C 0.007250 9 C -0.236573 10 C -0.583223 16 C -0.150518 21 Cl 0.316257 22 Cl 0.412205 Electronic spatial extent (au): = 2512.5133 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4066 Y= 1.0326 Z= -0.2075 Tot= 1.1290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.6194 YY= -81.6314 ZZ= -85.0226 XY= -2.6637 XZ= 0.4039 YZ= 3.1690 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4717 YY= 1.4598 ZZ= -1.9314 XY= -2.6637 XZ= 0.4039 YZ= 3.1690 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6656 YYY= -9.6096 ZZZ= 2.4841 XYY= -4.0669 XXY= -4.9274 XXZ= 10.9725 XZZ= -11.9787 YZZ= -2.9303 YYZ= 2.5575 XYZ= 6.2741 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2344.4425 YYYY= -708.0386 ZZZZ= -315.1095 XXXY= -1.5794 XXXZ= 19.9871 YYYX= 17.7681 YYYZ= 9.1029 ZZZX= -1.3174 ZZZY= -3.9145 XXYY= -513.7175 XXZZ= -473.0166 YYZZ= -165.0093 XXYZ= 23.4367 YYXZ= -0.7947 ZZXY= 5.1051 N-N= 9.673593643057D+02 E-N=-5.023168668473D+03 KE= 1.311613287790D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.986029468 0.003001718 1.739105046 2 6 0.040614328 0.031417089 0.028982815 3 6 0.010068013 -0.027450406 0.047176666 4 1 -0.010663427 0.002264531 -0.002765845 5 6 -0.032647326 0.050938767 0.003228744 6 6 0.005092994 0.037579374 -0.052311538 7 6 0.036527276 -0.010731491 -0.051961669 8 6 0.037458746 -0.054848995 -0.002761340 9 6 -0.000397407 -0.040021336 0.049561385 10 6 -0.033605897 0.004446520 0.052996762 11 1 0.004893602 -0.000279456 -0.010027840 12 1 -0.000120877 0.007679775 -0.008622027 13 1 -0.006720805 0.009472952 0.000337648 14 1 -0.006825027 0.002297907 0.009162026 15 1 -0.000202888 -0.006318258 0.008604277 16 6 -0.007228790 0.001393524 0.002480101 17 1 -0.005800294 0.001303222 -0.009765532 18 1 -0.005401428 -0.013051424 0.003916869 19 1 0.011966332 0.001697598 0.001417493 20 1 0.004002500 -0.000982716 -0.010149045 21 17 -0.587104116 -1.792944572 -0.837321363 22 17 -0.439934977 1.793135673 -0.961283633 ------------------------------------------------------------------- Cartesian Forces: Max 1.793135673 RMS 0.437322659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.165423138 RMS 0.199601941 Search for a local minimum. Step number 1 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00451 0.00839 0.01694 0.02010 0.02055 Eigenvalues --- 0.02588 0.02821 0.02833 0.02836 0.02848 Eigenvalues --- 0.02855 0.02860 0.02861 0.02863 0.03975 Eigenvalues --- 0.04053 0.04163 0.05365 0.05815 0.09112 Eigenvalues --- 0.10667 0.14960 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17827 0.21914 0.21999 0.22000 0.22699 Eigenvalues --- 0.23477 0.23916 0.24385 0.24996 0.30000 Eigenvalues --- 0.32181 0.32189 0.32201 0.32967 0.33255 Eigenvalues --- 0.33258 0.33266 0.33269 0.33443 0.34525 Eigenvalues --- 0.34580 0.47028 0.49988 0.50244 0.56207 Eigenvalues --- 0.56506 0.56710 0.56856 6.16577 9.83700 RFO step: Lambda=-6.99082391D-01 EMin= 4.50576577D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.804 Iteration 1 RMS(Cart)= 0.02583985 RMS(Int)= 0.00065842 Iteration 2 RMS(Cart)= 0.00043608 RMS(Int)= 0.00003675 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00003675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02905 0.07300 0.00000 0.02795 0.02797 3.05702 R2 3.03268 0.07335 0.00000 0.03158 0.03163 3.06430 R3 2.08417 1.14705 0.00000 0.13324 0.13333 2.21750 R4 2.08128 1.16542 0.00000 0.13269 0.13278 2.21405 R5 2.97751 -0.10685 0.00000 -0.02383 -0.02390 2.95361 R6 2.87964 -0.00692 0.00000 -0.00557 -0.00557 2.87407 R7 2.06454 -0.00533 0.00000 -0.00410 -0.00410 2.06043 R8 2.06363 -0.00419 0.00000 -0.00323 -0.00323 2.06040 R9 2.82410 0.00174 0.00000 0.00136 0.00136 2.82546 R10 2.54209 0.05839 0.00000 0.03731 0.03732 2.57941 R11 2.54141 0.05587 0.00000 0.03567 0.03567 2.57708 R12 2.53580 0.05257 0.00000 0.03338 0.03338 2.56918 R13 2.08581 -0.01066 0.00000 -0.00830 -0.00830 2.07751 R14 2.53486 0.05385 0.00000 0.03413 0.03413 2.56899 R15 2.08600 -0.01165 0.00000 -0.00908 -0.00908 2.07692 R16 2.53510 0.05423 0.00000 0.03436 0.03436 2.56945 R17 2.08587 -0.01162 0.00000 -0.00905 -0.00905 2.07682 R18 2.53699 0.05245 0.00000 0.03331 0.03331 2.57030 R19 2.08606 -0.01154 0.00000 -0.00899 -0.00899 2.07707 R20 2.08280 -0.01094 0.00000 -0.00851 -0.00851 2.07429 R21 2.10499 -0.01133 0.00000 -0.00892 -0.00892 2.09607 R22 2.10477 -0.01441 0.00000 -0.01135 -0.01135 2.09343 R23 2.10514 -0.01154 0.00000 -0.00909 -0.00909 2.09605 R24 3.34957 1.12328 0.00000 0.20850 0.20838 3.55795 A1 2.08187 0.25931 0.00000 0.01091 0.01076 2.09263 A2 2.14371 0.24973 0.00000 0.00047 0.00046 2.14417 A3 2.13745 0.25288 0.00000 -0.00244 -0.00242 2.13503 A4 2.09796 0.25828 0.00000 0.01150 0.01137 2.10933 A5 2.09235 -0.01138 0.00000 -0.00336 -0.00339 2.08896 A6 2.07540 -0.01084 0.00000 -0.00612 -0.00606 2.06934 A7 2.00927 -0.00781 0.00000 0.00464 0.00478 2.01405 A8 2.09967 -0.01421 0.00000 -0.01173 -0.01178 2.08789 A9 1.96698 0.01381 0.00000 0.00584 0.00580 1.97278 A10 2.08691 -0.01432 0.00000 -0.00878 -0.00872 2.07818 A11 2.05521 -0.00777 0.00000 0.00058 0.00057 2.05578 A12 2.07077 -0.01510 0.00000 -0.01132 -0.01136 2.05941 A13 2.07776 -0.00442 0.00000 0.00577 0.00588 2.08365 A14 1.96021 0.01227 0.00000 0.00493 0.00490 1.96511 A15 2.07678 0.00018 0.00000 0.00012 0.00012 2.07690 A16 2.13623 0.00216 0.00000 0.00180 0.00180 2.13803 A17 2.07003 -0.00234 0.00000 -0.00192 -0.00192 2.06811 A18 2.11121 0.00052 0.00000 0.00052 0.00052 2.11173 A19 2.08999 -0.00083 0.00000 -0.00079 -0.00079 2.08920 A20 2.08198 0.00030 0.00000 0.00027 0.00027 2.08225 A21 2.09295 0.00047 0.00000 0.00039 0.00039 2.09334 A22 2.09564 -0.00058 0.00000 -0.00052 -0.00052 2.09512 A23 2.09460 0.00011 0.00000 0.00013 0.00013 2.09472 A24 2.08839 -0.00021 0.00000 -0.00027 -0.00028 2.08811 A25 2.09720 0.00011 0.00000 0.00014 0.00014 2.09734 A26 2.09758 0.00010 0.00000 0.00013 0.00013 2.09771 A27 2.09714 0.00065 0.00000 0.00049 0.00048 2.09763 A28 2.09213 0.00007 0.00000 0.00013 0.00013 2.09225 A29 2.09390 -0.00072 0.00000 -0.00061 -0.00061 2.09329 A30 2.10656 0.00092 0.00000 0.00080 0.00080 2.10736 A31 2.10707 -0.00268 0.00000 -0.00248 -0.00248 2.10459 A32 2.06951 0.00177 0.00000 0.00169 0.00168 2.07119 A33 1.90673 0.00173 0.00000 0.00163 0.00163 1.90837 A34 1.98337 -0.00482 0.00000 -0.00454 -0.00454 1.97884 A35 1.91666 0.00586 0.00000 0.00550 0.00550 1.92216 A36 1.87247 0.00126 0.00000 0.00116 0.00116 1.87363 A37 1.89116 -0.00317 0.00000 -0.00291 -0.00292 1.88824 A38 1.89100 -0.00102 0.00000 -0.00098 -0.00098 1.89003 D1 -2.51075 0.18583 0.00000 -0.00255 -0.00262 -2.51337 D2 0.03166 0.17506 0.00000 -0.00726 -0.00727 0.02439 D3 -0.07381 -0.17671 0.00000 0.00759 0.00756 -0.06625 D4 2.46861 -0.18748 0.00000 0.00288 0.00290 2.47152 D5 2.52678 -0.18573 0.00000 0.00134 0.00135 2.52813 D6 0.04216 -0.17447 0.00000 0.00472 0.00469 0.04684 D7 0.07314 0.17291 0.00000 -0.00530 -0.00531 0.06783 D8 -2.41148 0.18417 0.00000 -0.00192 -0.00197 -2.41345 D9 -0.03253 0.00211 0.00000 0.00014 0.00013 -0.03240 D10 2.46262 -0.00545 0.00000 0.00085 0.00087 2.46349 D11 -2.47857 0.00853 0.00000 -0.00067 -0.00072 -2.47929 D12 0.01659 0.00097 0.00000 0.00004 0.00002 0.01660 D13 -2.72789 -0.01649 0.00000 -0.00682 -0.00678 -2.73467 D14 -0.63768 -0.01681 0.00000 -0.00716 -0.00712 -0.64481 D15 1.48341 -0.01716 0.00000 -0.00753 -0.00750 1.47592 D16 -1.52010 0.01727 0.00000 0.00748 0.00744 -1.51266 D17 0.57011 0.01695 0.00000 0.00713 0.00710 0.57721 D18 2.69121 0.01660 0.00000 0.00676 0.00672 2.69793 D19 0.97835 0.00095 0.00000 0.00124 0.00124 0.97959 D20 3.06856 0.00063 0.00000 0.00089 0.00090 3.06945 D21 -1.09353 0.00028 0.00000 0.00053 0.00052 -1.09301 D22 1.38663 -0.01775 0.00000 -0.00629 -0.00625 1.38038 D23 -1.77372 -0.01767 0.00000 -0.00620 -0.00615 -1.77988 D24 2.60642 0.01794 0.00000 0.00675 0.00671 2.61313 D25 -0.55394 0.01802 0.00000 0.00685 0.00681 -0.54713 D26 -1.14339 0.00171 0.00000 0.00169 0.00169 -1.14170 D27 1.97944 0.00180 0.00000 0.00179 0.00179 1.98123 D28 3.13833 -0.00000 0.00000 -0.00001 -0.00001 3.13833 D29 -0.00639 0.00020 0.00000 0.00022 0.00022 -0.00617 D30 0.01479 -0.00013 0.00000 -0.00014 -0.00014 0.01465 D31 -3.12994 0.00007 0.00000 0.00008 0.00008 -3.12985 D32 -3.13716 0.00019 0.00000 0.00021 0.00021 -3.13695 D33 -0.00650 0.00021 0.00000 0.00023 0.00023 -0.00627 D34 -0.01426 0.00030 0.00000 0.00033 0.00033 -0.01393 D35 3.11640 0.00032 0.00000 0.00035 0.00035 3.11674 D36 -0.00648 -0.00004 0.00000 -0.00004 -0.00004 -0.00653 D37 3.13769 -0.00002 0.00000 -0.00002 -0.00002 3.13767 D38 3.13822 -0.00024 0.00000 -0.00026 -0.00026 3.13796 D39 -0.00079 -0.00022 0.00000 -0.00024 -0.00024 -0.00103 D40 -0.00259 0.00002 0.00000 0.00002 0.00002 -0.00257 D41 -3.13786 -0.00004 0.00000 -0.00004 -0.00004 -3.13791 D42 3.13642 -0.00001 0.00000 -0.00001 -0.00001 3.13642 D43 0.00115 -0.00006 0.00000 -0.00007 -0.00007 0.00108 D44 0.00307 0.00016 0.00000 0.00017 0.00017 0.00325 D45 -3.13232 -0.00001 0.00000 -0.00002 -0.00002 -3.13234 D46 3.13835 0.00021 0.00000 0.00023 0.00023 3.13858 D47 0.00295 0.00004 0.00000 0.00004 0.00004 0.00300 D48 0.00550 -0.00031 0.00000 -0.00034 -0.00034 0.00516 D49 -3.12539 -0.00029 0.00000 -0.00033 -0.00033 -3.12572 D50 3.14088 -0.00013 0.00000 -0.00014 -0.00014 3.14074 D51 0.00999 -0.00012 0.00000 -0.00013 -0.00013 0.00986 Item Value Threshold Converged? Maximum Force 1.165423 0.000450 NO RMS Force 0.199602 0.000300 NO Maximum Displacement 0.121763 0.001800 NO RMS Displacement 0.026001 0.001200 NO Predicted change in Energy=-3.675957D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017416 0.009531 -0.006419 2 6 0 0.003801 0.011495 1.611149 3 6 0 1.364446 0.004932 0.842047 4 1 0 1.972251 0.909702 0.869540 5 6 0 2.190174 -1.241394 0.822624 6 6 0 2.981695 -1.493917 -0.260359 7 6 0 3.751835 -2.612768 -0.318963 8 6 0 3.745924 -3.495433 0.714946 9 6 0 2.969807 -3.250128 1.804093 10 6 0 2.200586 -2.129656 1.857343 11 1 0 1.595187 -1.948651 2.754895 12 1 0 2.968708 -3.956738 2.645996 13 1 0 4.369650 -4.399325 0.673049 14 1 0 4.380561 -2.802426 -1.200251 15 1 0 2.997102 -0.785451 -1.100864 16 6 0 -0.312017 1.292880 2.367074 17 1 0 0.141398 1.244170 3.378186 18 1 0 0.080477 2.203128 1.872500 19 1 0 -1.409109 1.406204 2.484704 20 1 0 -0.321948 -0.885861 2.137900 21 17 0 -0.401553 -0.936208 -0.585212 22 17 0 -0.330989 0.944484 -0.639066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.617708 0.000000 3 C 1.621560 1.562983 0.000000 4 H 2.352953 2.287259 1.090317 0.000000 5 C 2.669378 2.640403 1.495171 2.162615 0.000000 6 C 3.364448 3.825788 2.465227 2.841308 1.364963 7 C 4.602324 4.965868 3.728261 4.121559 2.371217 8 C 5.193060 5.206266 4.235582 4.751319 2.740920 9 C 4.777743 4.412777 3.754748 4.378663 2.367724 10 C 3.601286 3.077499 2.507274 3.203995 1.363730 11 H 3.749642 2.771793 2.743850 3.444840 2.141937 12 H 5.628812 5.060479 4.639258 5.275505 3.362126 13 H 6.256679 6.276624 5.334538 5.828542 3.839924 14 H 5.354861 5.914232 4.598825 4.885067 3.365507 15 H 3.304107 4.117036 2.658040 2.793985 2.135140 16 C 2.714267 1.520892 2.606731 2.758137 3.881860 17 H 3.606259 2.158898 3.076290 3.123651 4.111741 18 H 2.889946 2.208493 2.746357 2.501538 4.173464 19 H 3.176980 2.169016 3.514896 3.780062 4.767298 20 H 2.343623 1.090333 2.305791 3.177441 2.857816 21 Cl 1.173450 2.426202 2.457960 3.340454 2.965163 22 Cl 1.171627 2.458866 2.439458 2.753546 3.642920 6 7 8 9 10 6 C 0.000000 7 C 1.359550 0.000000 8 C 2.354003 1.359449 0.000000 9 C 2.710420 2.350567 1.359697 0.000000 10 C 2.344985 2.715894 2.357645 1.360145 0.000000 11 H 3.349767 3.813238 3.343591 2.118359 1.097666 12 H 3.809534 3.348212 2.132093 1.099136 2.133123 13 H 3.352471 2.134846 1.099004 2.135293 3.355412 14 H 2.133640 1.099061 2.133308 3.349141 3.814943 15 H 1.099369 2.126048 3.346925 3.809744 3.345491 16 C 5.051553 6.243699 6.490328 5.632605 4.276301 17 H 5.366881 6.448266 6.522982 5.538626 4.235082 18 H 5.160843 6.440050 6.873794 6.171783 4.823703 19 H 5.935085 7.116743 7.330243 6.428029 5.091737 20 H 4.127401 5.061037 5.038081 4.066551 2.826467 21 Cl 3.444261 4.486911 5.043968 4.735934 3.763179 22 Cl 4.130750 5.424570 6.177980 5.870183 4.700135 11 12 13 14 15 11 H 0.000000 12 H 2.435330 0.000000 13 H 4.247062 2.459887 0.000000 14 H 4.912272 4.256686 2.461597 0.000000 15 H 4.264420 4.908852 4.253321 2.447861 0.000000 16 C 3.780920 6.196728 7.562337 7.177578 5.224589 17 H 3.563159 5.964833 7.552809 7.436903 5.686501 18 H 4.506688 6.847198 7.964175 7.279292 5.126324 19 H 4.511524 6.924770 8.389298 8.050574 6.088871 20 H 2.277194 4.529554 6.041632 6.077011 4.638510 21 Cl 4.020985 5.560841 6.028331 5.170072 3.440854 22 Cl 4.857917 6.760296 7.236985 6.045905 3.779170 16 17 18 19 20 16 C 0.000000 17 H 1.109191 0.000000 18 H 1.107794 1.786169 0.000000 19 H 1.109184 1.796841 1.796872 0.000000 20 H 2.190783 2.507994 3.126378 2.560421 0.000000 21 Cl 3.700385 4.556026 4.015985 3.990796 2.724741 22 Cl 3.026322 4.056018 2.839271 3.336686 3.325927 21 22 21 Cl 0.000000 22 Cl 1.882786 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451637 -0.369518 0.138297 2 6 0 -1.285508 1.234210 0.270352 3 6 0 -0.364279 0.463380 -0.729685 4 1 0 -0.535375 0.605870 -1.797024 5 6 0 1.081967 0.276203 -0.399731 6 6 0 1.727318 -0.834891 -0.860295 7 6 0 3.042755 -1.043895 -0.587681 8 6 0 3.736098 -0.134584 0.147526 9 6 0 3.107434 0.981590 0.603281 10 6 0 1.791058 1.185493 0.328378 11 1 0 1.312223 2.102356 0.695732 12 1 0 3.666460 1.723603 1.190652 13 1 0 4.800445 -0.298041 0.367199 14 1 0 3.545961 -1.945898 -0.963326 15 1 0 1.177560 -1.575355 -1.458702 16 6 0 -2.315723 2.153303 -0.367644 17 1 0 -1.857960 3.146787 -0.551348 18 1 0 -2.696127 1.780146 -1.338856 19 1 0 -3.179237 2.290830 0.314793 20 1 0 -0.862333 1.640587 1.189377 21 17 0 -1.141904 -1.065149 1.031128 22 17 0 -2.375067 -0.872417 -0.378498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6120197 0.5075541 0.4427743 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 947.0315457660 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.42D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999966 -0.007148 -0.001466 0.003871 Ang= -0.95 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. 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) = -1306.61913260 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.697165439 0.000763511 1.229225462 2 6 0.034658011 0.027898254 0.011053105 3 6 -0.001047989 -0.026006704 0.033541664 4 1 -0.009117158 0.002599806 -0.003421728 5 6 -0.019687004 0.033228660 0.001382441 6 6 0.003640340 0.023436948 -0.033371887 7 6 0.023291533 -0.006433136 -0.032857025 8 6 0.024010075 -0.035154116 -0.001646126 9 6 0.000194974 -0.025666970 0.031151831 10 6 -0.021344606 0.001926582 0.033538752 11 1 0.003730471 -0.000088969 -0.007949822 12 1 -0.000105139 0.006123720 -0.006764289 13 1 -0.005377223 0.007452556 0.000289258 14 1 -0.005412109 0.001785447 0.007200082 15 1 -0.000328285 -0.005034634 0.006924662 16 6 -0.007027920 0.000024341 0.002290054 17 1 -0.004512321 0.001152243 -0.007510434 18 1 -0.004110396 -0.009891058 0.002849987 19 1 0.009273640 0.001657694 0.001150092 20 1 0.002497808 -0.001576668 -0.009267991 21 17 -0.403368721 -1.282113465 -0.589143159 22 17 -0.317023419 1.283915959 -0.668664929 ------------------------------------------------------------------- Cartesian Forces: Max 1.283915959 RMS 0.310459426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.840248041 RMS 0.142011937 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.76D-01 DEPred=-3.68D-01 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0330D-01 Trust test= 1.29D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04451205 RMS(Int)= 0.02140567 Iteration 2 RMS(Cart)= 0.01276754 RMS(Int)= 0.00024043 Iteration 3 RMS(Cart)= 0.00011880 RMS(Int)= 0.00021469 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00021469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05702 0.04188 0.05595 0.00000 0.05605 3.11307 R2 3.06430 0.04374 0.06326 0.00000 0.06350 3.12781 R3 2.21750 0.82519 0.26666 0.00000 0.26715 2.48465 R4 2.21405 0.84025 0.26555 0.00000 0.26605 2.48010 R5 2.95361 -0.07910 -0.04780 0.00000 -0.04817 2.90544 R6 2.87407 -0.00523 -0.01114 0.00000 -0.01114 2.86293 R7 2.06043 -0.00393 -0.00821 0.00000 -0.00821 2.05222 R8 2.06040 -0.00301 -0.00646 0.00000 -0.00646 2.05394 R9 2.82546 0.00016 0.00272 0.00000 0.00272 2.82819 R10 2.57941 0.03554 0.07463 0.00000 0.07465 2.65406 R11 2.57708 0.03380 0.07134 0.00000 0.07135 2.64843 R12 2.56918 0.03169 0.06676 0.00000 0.06677 2.63595 R13 2.07751 -0.00854 -0.01661 0.00000 -0.01661 2.06090 R14 2.56899 0.03267 0.06826 0.00000 0.06824 2.63723 R15 2.07692 -0.00918 -0.01816 0.00000 -0.01816 2.05877 R16 2.56945 0.03255 0.06872 0.00000 0.06870 2.63815 R17 2.07682 -0.00919 -0.01811 0.00000 -0.01811 2.05871 R18 2.57030 0.03186 0.06662 0.00000 0.06662 2.63692 R19 2.07707 -0.00912 -0.01799 0.00000 -0.01799 2.05908 R20 2.07429 -0.00857 -0.01703 0.00000 -0.01703 2.05726 R21 2.09607 -0.00874 -0.01784 0.00000 -0.01784 2.07823 R22 2.09343 -0.01086 -0.02270 0.00000 -0.02270 2.07073 R23 2.09605 -0.00888 -0.01817 0.00000 -0.01817 2.07788 R24 3.55795 0.78530 0.41677 0.00000 0.41615 3.97410 A1 2.09263 0.18422 0.02152 0.00000 0.02060 2.11323 A2 2.14417 0.17513 0.00092 0.00000 0.00086 2.14503 A3 2.13503 0.17708 -0.00484 0.00000 -0.00470 2.13032 A4 2.10933 0.18279 0.02274 0.00000 0.02192 2.13124 A5 2.08896 -0.00807 -0.00677 0.00000 -0.00693 2.08203 A6 2.06934 -0.00808 -0.01212 0.00000 -0.01176 2.05758 A7 2.01405 -0.00287 0.00956 0.00000 0.01038 2.02443 A8 2.08789 -0.01183 -0.02356 0.00000 -0.02385 2.06404 A9 1.97278 0.00992 0.01161 0.00000 0.01138 1.98416 A10 2.07818 -0.01114 -0.01744 0.00000 -0.01710 2.06108 A11 2.05578 -0.00421 0.00114 0.00000 0.00104 2.05682 A12 2.05941 -0.01209 -0.02273 0.00000 -0.02295 2.03645 A13 2.08365 -0.00048 0.01176 0.00000 0.01242 2.09606 A14 1.96511 0.00853 0.00980 0.00000 0.00962 1.97474 A15 2.07690 0.00055 0.00023 0.00000 0.00022 2.07711 A16 2.13803 0.00131 0.00360 0.00000 0.00358 2.14161 A17 2.06811 -0.00186 -0.00383 0.00000 -0.00380 2.06431 A18 2.11173 0.00050 0.00104 0.00000 0.00106 2.11279 A19 2.08920 -0.00087 -0.00157 0.00000 -0.00159 2.08762 A20 2.08225 0.00037 0.00053 0.00000 0.00052 2.08277 A21 2.09334 0.00044 0.00079 0.00000 0.00077 2.09411 A22 2.09512 -0.00052 -0.00104 0.00000 -0.00103 2.09409 A23 2.09472 0.00008 0.00025 0.00000 0.00026 2.09498 A24 2.08811 -0.00038 -0.00055 0.00000 -0.00059 2.08753 A25 2.09734 0.00022 0.00029 0.00000 0.00030 2.09765 A26 2.09771 0.00016 0.00027 0.00000 0.00028 2.09800 A27 2.09763 0.00047 0.00097 0.00000 0.00094 2.09857 A28 2.09225 0.00011 0.00025 0.00000 0.00027 2.09252 A29 2.09329 -0.00058 -0.00122 0.00000 -0.00121 2.09208 A30 2.10736 0.00083 0.00160 0.00000 0.00161 2.10897 A31 2.10459 -0.00232 -0.00497 0.00000 -0.00497 2.09961 A32 2.07119 0.00150 0.00337 0.00000 0.00336 2.07455 A33 1.90837 0.00156 0.00326 0.00000 0.00324 1.91161 A34 1.97884 -0.00404 -0.00907 0.00000 -0.00905 1.96979 A35 1.92216 0.00505 0.01100 0.00000 0.01100 1.93316 A36 1.87363 0.00095 0.00231 0.00000 0.00232 1.87595 A37 1.88824 -0.00269 -0.00584 0.00000 -0.00588 1.88236 A38 1.89003 -0.00097 -0.00195 0.00000 -0.00191 1.88811 D1 -2.51337 0.12961 -0.00524 0.00000 -0.00564 -2.51901 D2 0.02439 0.12176 -0.01455 0.00000 -0.01465 0.00974 D3 -0.06625 -0.12221 0.01511 0.00000 0.01493 -0.05132 D4 2.47152 -0.13005 0.00580 0.00000 0.00592 2.47744 D5 2.52813 -0.12968 0.00270 0.00000 0.00278 2.53091 D6 0.04684 -0.12206 0.00937 0.00000 0.00920 0.05604 D7 0.06783 0.12107 -0.01061 0.00000 -0.01067 0.05717 D8 -2.41345 0.12869 -0.00394 0.00000 -0.00425 -2.41770 D9 -0.03240 0.00100 0.00026 0.00000 0.00017 -0.03223 D10 2.46349 -0.00262 0.00173 0.00000 0.00181 2.46530 D11 -2.47929 0.00388 -0.00144 0.00000 -0.00173 -2.48101 D12 0.01660 0.00026 0.00003 0.00000 -0.00008 0.01652 D13 -2.73467 -0.01166 -0.01356 0.00000 -0.01334 -2.74802 D14 -0.64481 -0.01199 -0.01425 0.00000 -0.01404 -0.65885 D15 1.47592 -0.01236 -0.01499 0.00000 -0.01481 1.46110 D16 -1.51266 0.01215 0.01488 0.00000 0.01468 -1.49798 D17 0.57721 0.01182 0.01419 0.00000 0.01399 0.59119 D18 2.69793 0.01145 0.01345 0.00000 0.01321 2.71114 D19 0.97959 0.00122 0.00248 0.00000 0.00251 0.98210 D20 3.06945 0.00089 0.00179 0.00000 0.00181 3.07127 D21 -1.09301 0.00053 0.00105 0.00000 0.00104 -1.09197 D22 1.38038 -0.01220 -0.01251 0.00000 -0.01226 1.36812 D23 -1.77988 -0.01212 -0.01231 0.00000 -0.01206 -1.79194 D24 2.61313 0.01214 0.01342 0.00000 0.01316 2.62629 D25 -0.54713 0.01222 0.01362 0.00000 0.01336 -0.53377 D26 -1.14170 0.00174 0.00339 0.00000 0.00339 -1.13830 D27 1.98123 0.00182 0.00358 0.00000 0.00359 1.98482 D28 3.13833 -0.00007 -0.00001 0.00000 -0.00002 3.13831 D29 -0.00617 0.00011 0.00043 0.00000 0.00043 -0.00574 D30 0.01465 -0.00018 -0.00028 0.00000 -0.00028 0.01436 D31 -3.12985 -0.00000 0.00016 0.00000 0.00016 -3.12969 D32 -3.13695 0.00020 0.00043 0.00000 0.00043 -3.13652 D33 -0.00627 0.00021 0.00046 0.00000 0.00046 -0.00582 D34 -0.01393 0.00031 0.00067 0.00000 0.00067 -0.01327 D35 3.11674 0.00032 0.00069 0.00000 0.00069 3.11743 D36 -0.00653 0.00002 -0.00009 0.00000 -0.00009 -0.00661 D37 3.13767 -0.00000 -0.00004 0.00000 -0.00004 3.13763 D38 3.13796 -0.00016 -0.00053 0.00000 -0.00053 3.13743 D39 -0.00103 -0.00018 -0.00048 0.00000 -0.00048 -0.00151 D40 -0.00257 0.00001 0.00004 0.00000 0.00004 -0.00253 D41 -3.13791 -0.00007 -0.00008 0.00000 -0.00008 -3.13799 D42 3.13642 0.00002 -0.00001 0.00000 -0.00001 3.13640 D43 0.00108 -0.00005 -0.00013 0.00000 -0.00013 0.00095 D44 0.00325 0.00013 0.00035 0.00000 0.00035 0.00360 D45 -3.13234 -0.00003 -0.00004 0.00000 -0.00004 -3.13238 D46 3.13858 0.00020 0.00047 0.00000 0.00047 3.13905 D47 0.00300 0.00005 0.00008 0.00000 0.00008 0.00308 D48 0.00516 -0.00027 -0.00068 0.00000 -0.00068 0.00447 D49 -3.12572 -0.00026 -0.00066 0.00000 -0.00066 -3.12638 D50 3.14074 -0.00012 -0.00029 0.00000 -0.00029 3.14045 D51 0.00986 -0.00010 -0.00026 0.00000 -0.00027 0.00959 Item Value Threshold Converged? Maximum Force 0.840248 0.000450 NO RMS Force 0.142012 0.000300 NO Maximum Displacement 0.243224 0.001800 NO RMS Displacement 0.052024 0.001200 NO Predicted change in Energy=-4.688614D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052033 0.028710 -0.018621 2 6 0 0.011627 0.034970 1.627505 3 6 0 1.346987 0.014551 0.865747 4 1 0 1.941244 0.924037 0.898089 5 6 0 2.177525 -1.230201 0.840345 6 6 0 2.996514 -1.479951 -0.272941 7 6 0 3.790911 -2.624591 -0.339502 8 6 0 3.785827 -3.539320 0.714461 9 6 0 2.985012 -3.298969 1.832443 10 6 0 2.190743 -2.153372 1.894742 11 1 0 1.585865 -1.980964 2.783318 12 1 0 2.984010 -4.005709 2.661769 13 1 0 4.407524 -4.432694 0.667417 14 1 0 4.416899 -2.802804 -1.213163 15 1 0 3.011616 -0.770247 -1.100864 16 6 0 -0.305877 1.312904 2.376695 17 1 0 0.155337 1.278336 3.374461 18 1 0 0.071755 2.208276 1.870291 19 1 0 -1.391284 1.426676 2.510843 20 1 0 -0.295429 -0.865494 2.151199 21 17 0 -0.471821 -1.028767 -0.677618 22 17 0 -0.422382 1.073192 -0.721704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.647368 0.000000 3 C 1.655163 1.537492 0.000000 4 H 2.369625 2.246311 1.086900 0.000000 5 C 2.700668 2.628953 1.496612 2.167927 0.000000 6 C 3.410921 3.849186 2.500217 2.874729 1.404466 7 C 4.680939 5.022486 3.793476 4.188754 2.437084 8 C 5.291259 5.277669 4.312868 4.832987 2.816827 9 C 4.870681 4.471931 3.820608 4.449298 2.432302 10 C 3.667763 3.099807 2.543746 3.244382 1.401489 11 H 3.817376 2.806799 2.777809 3.481295 2.165375 12 H 5.716518 5.121704 4.697662 5.338570 3.416349 13 H 6.345268 6.340797 5.402242 5.901722 3.906247 14 H 5.423630 5.960602 4.656577 4.947282 3.421224 15 H 3.345972 4.134284 2.693410 2.830567 2.162304 16 C 2.729676 1.514995 2.588560 2.717913 3.872343 17 H 3.621819 2.149062 3.051365 3.073664 4.099237 18 H 2.886835 2.187651 2.729057 2.467678 4.161512 19 H 3.185292 2.164553 3.492645 3.736224 4.752468 20 H 2.359441 1.085990 2.263714 3.126566 2.822561 21 Cl 1.314822 2.584347 2.603565 3.481261 3.060036 22 Cl 1.312413 2.604813 2.602189 2.869269 3.808561 6 7 8 9 10 6 C 0.000000 7 C 1.394883 0.000000 8 C 2.416398 1.395562 0.000000 9 C 2.782374 2.412800 1.396051 0.000000 10 C 2.408654 2.788266 2.420374 1.395399 0.000000 11 H 3.403185 3.876659 3.398305 2.144508 1.088655 12 H 3.871967 3.400912 2.156951 1.089616 2.156097 13 H 3.404984 2.159476 1.089421 2.160129 3.408190 14 H 2.156722 1.089452 2.157879 3.401793 3.877706 15 H 1.090579 2.150712 3.400379 3.872910 3.400077 16 C 5.072120 6.298036 6.561185 5.691707 4.298890 17 H 5.383677 6.499520 6.592866 5.597911 4.255475 18 H 5.172105 6.486286 6.940111 6.230429 4.849193 19 H 5.954049 7.168847 7.395308 6.476412 5.101690 20 H 4.134115 5.098646 5.086277 4.096914 2.811664 21 Cl 3.520892 4.564193 5.135010 4.837760 3.869240 22 Cl 4.290545 5.618854 6.406783 6.103261 4.907639 11 12 13 14 15 11 H 0.000000 12 H 2.463570 0.000000 13 H 4.295321 2.487197 0.000000 14 H 4.966089 4.302935 2.488617 0.000000 15 H 4.311087 4.962497 4.299872 2.473604 0.000000 16 C 3.820156 6.260372 7.625594 7.220162 5.238196 17 H 3.608171 6.035765 7.617418 7.474150 5.690656 18 H 4.547073 6.908058 8.021738 7.314293 5.132460 19 H 4.533174 6.976875 8.447284 8.092695 6.103804 20 H 2.276646 4.569065 6.086403 6.105583 4.639131 21 Cl 4.137491 5.653004 6.099496 5.228154 3.518565 22 Cl 5.064198 6.989036 7.454692 6.219607 3.915913 16 17 18 19 20 16 C 0.000000 17 H 1.099750 0.000000 18 H 1.095784 1.770395 0.000000 19 H 1.099567 1.777604 1.778114 0.000000 20 H 2.190062 2.509097 3.108342 2.565986 0.000000 21 Cl 3.852245 4.704827 4.155209 4.128062 2.839011 22 Cl 3.109841 4.141788 2.872460 3.393093 3.468168 21 22 21 Cl 0.000000 22 Cl 2.103003 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475450 -0.334086 0.132613 2 6 0 -1.248399 1.290680 0.282297 3 6 0 -0.353436 0.538047 -0.715935 4 1 0 -0.538541 0.720693 -1.771268 5 6 0 1.092153 0.309239 -0.403258 6 6 0 1.729794 -0.828701 -0.923863 7 6 0 3.076453 -1.081671 -0.662680 8 6 0 3.813909 -0.192799 0.120684 9 6 0 3.196349 0.948253 0.636026 10 6 0 1.848653 1.197177 0.373559 11 1 0 1.393377 2.101071 0.774643 12 1 0 3.769932 1.649825 1.241057 13 1 0 4.866725 -0.385397 0.323962 14 1 0 3.552641 -1.971777 -1.072388 15 1 0 1.164561 -1.528380 -1.540567 16 6 0 -2.263701 2.239653 -0.320879 17 1 0 -1.793995 3.218812 -0.494299 18 1 0 -2.656653 1.888251 -1.281528 19 1 0 -3.111855 2.389018 0.362769 20 1 0 -0.798941 1.658407 1.199977 21 17 0 -1.133825 -1.158933 1.097847 22 17 0 -2.533540 -0.856083 -0.442185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4918809 0.4818932 0.4212233 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 910.6955375642 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.86D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999853 -0.015088 -0.003148 0.007448 Ang= -1.96 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. 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) = -1307.18481333 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.345208764 -0.001709194 0.610141287 2 6 0.022030039 0.020706987 -0.015959315 3 6 -0.015751567 -0.022893676 0.010340404 4 1 -0.005915433 0.003305515 -0.004935095 5 6 0.002297871 0.002675934 -0.002259027 6 6 0.001605634 -0.001974482 -0.000594568 7 6 -0.000589081 0.000877137 0.001064976 8 6 -0.000179576 -0.000190215 0.000593517 9 6 0.001116163 0.000436847 -0.001181091 10 6 0.000484045 -0.002126940 -0.000572207 11 1 0.001169263 0.000226076 -0.003532053 12 1 -0.000098069 0.002766059 -0.002813454 13 1 -0.002458322 0.003133229 0.000144397 14 1 -0.002384729 0.000793770 0.002990405 15 1 -0.000538839 -0.002222665 0.003328295 16 6 -0.006785945 -0.002667731 0.001506137 17 1 -0.001645647 0.000612880 -0.002695442 18 1 -0.001472347 -0.003439875 0.000198641 19 1 0.003728856 0.001403399 0.000774855 20 1 -0.000703201 -0.002818683 -0.007484404 21 17 -0.182132651 -0.633822944 -0.279083357 22 17 -0.156985226 0.636928572 -0.309972900 ------------------------------------------------------------------- Cartesian Forces: Max 0.636928572 RMS 0.152406563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.417115963 RMS 0.068932527 Search for a local minimum. Step number 3 out of a maximum of 123 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 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68165. Iteration 1 RMS(Cart)= 0.06523932 RMS(Int)= 0.05714321 Iteration 2 RMS(Cart)= 0.02218956 RMS(Int)= 0.02612462 Iteration 3 RMS(Cart)= 0.01393311 RMS(Int)= 0.00297432 Iteration 4 RMS(Cart)= 0.00218341 RMS(Int)= 0.00060978 Iteration 5 RMS(Cart)= 0.00000584 RMS(Int)= 0.00060976 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11307 -0.00321 0.09426 0.00000 0.09445 3.20753 R2 3.12781 0.00046 0.10679 0.00000 0.10739 3.23519 R3 2.48465 0.40735 0.44926 0.00000 0.45051 2.93517 R4 2.48010 0.41712 0.44740 0.00000 0.44865 2.92875 R5 2.90544 -0.03941 -0.08101 0.00000 -0.08192 2.82352 R6 2.86293 -0.00226 -0.01874 0.00000 -0.01874 2.84418 R7 2.05222 -0.00107 -0.01380 0.00000 -0.01380 2.03842 R8 2.05394 -0.00062 -0.01086 0.00000 -0.01086 2.04309 R9 2.82819 -0.00337 0.00458 0.00000 0.00458 2.83277 R10 2.65406 -0.00373 0.12554 0.00000 0.12558 2.77964 R11 2.64843 -0.00433 0.11999 0.00000 0.12003 2.76846 R12 2.63595 -0.00490 0.11228 0.00000 0.11229 2.74824 R13 2.06090 -0.00398 -0.02793 0.00000 -0.02793 2.03297 R14 2.63723 -0.00401 0.11476 0.00000 0.11472 2.75195 R15 2.05877 -0.00390 -0.03054 0.00000 -0.03054 2.02823 R16 2.63815 -0.00496 0.11553 0.00000 0.11548 2.75363 R17 2.05871 -0.00398 -0.03045 0.00000 -0.03045 2.02825 R18 2.63692 -0.00417 0.11203 0.00000 0.11202 2.74894 R19 2.05908 -0.00394 -0.03025 0.00000 -0.03025 2.02882 R20 2.05726 -0.00350 -0.02863 0.00000 -0.02863 2.02862 R21 2.07823 -0.00315 -0.03000 0.00000 -0.03000 2.04822 R22 2.07073 -0.00341 -0.03817 0.00000 -0.03817 2.03257 R23 2.07788 -0.00344 -0.03056 0.00000 -0.03056 2.04732 R24 3.97410 0.37515 0.69982 0.00000 0.69824 4.67234 A1 2.11323 0.08591 0.03465 0.00000 0.03189 2.14512 A2 2.14503 0.07894 0.00145 0.00000 0.00133 2.14636 A3 2.13032 0.07955 -0.00791 0.00000 -0.00749 2.12283 A4 2.13124 0.08456 0.03686 0.00000 0.03437 2.16562 A5 2.08203 -0.00330 -0.01166 0.00000 -0.01214 2.06989 A6 2.05758 -0.00436 -0.01978 0.00000 -0.01877 2.03882 A7 2.02443 0.00302 0.01745 0.00000 0.01978 2.04421 A8 2.06404 -0.00750 -0.04011 0.00000 -0.04096 2.02307 A9 1.98416 0.00437 0.01914 0.00000 0.01850 2.00266 A10 2.06108 -0.00651 -0.02876 0.00000 -0.02776 2.03332 A11 2.05682 0.00040 0.00174 0.00000 0.00140 2.05822 A12 2.03645 -0.00689 -0.03860 0.00000 -0.03926 1.99719 A13 2.09606 0.00394 0.02088 0.00000 0.02274 2.11881 A14 1.97474 0.00326 0.01618 0.00000 0.01571 1.99044 A15 2.07711 0.00117 0.00037 0.00000 0.00032 2.07743 A16 2.14161 -0.00040 0.00603 0.00000 0.00598 2.14759 A17 2.06431 -0.00077 -0.00639 0.00000 -0.00629 2.05802 A18 2.11279 0.00019 0.00179 0.00000 0.00185 2.11464 A19 2.08762 -0.00080 -0.00267 0.00000 -0.00270 2.08492 A20 2.08277 0.00060 0.00088 0.00000 0.00085 2.08362 A21 2.09411 0.00040 0.00130 0.00000 0.00127 2.09538 A22 2.09409 -0.00044 -0.00174 0.00000 -0.00172 2.09237 A23 2.09498 0.00004 0.00044 0.00000 0.00045 2.09543 A24 2.08753 -0.00045 -0.00099 0.00000 -0.00108 2.08645 A25 2.09765 0.00030 0.00051 0.00000 0.00056 2.09820 A26 2.09800 0.00015 0.00048 0.00000 0.00052 2.09852 A27 2.09857 0.00019 0.00159 0.00000 0.00153 2.10010 A28 2.09252 0.00019 0.00045 0.00000 0.00048 2.09300 A29 2.09208 -0.00038 -0.00203 0.00000 -0.00200 2.09008 A30 2.10897 0.00044 0.00270 0.00000 0.00273 2.11170 A31 2.09961 -0.00145 -0.00836 0.00000 -0.00838 2.09124 A32 2.07455 0.00101 0.00566 0.00000 0.00564 2.08019 A33 1.91161 0.00085 0.00545 0.00000 0.00540 1.91701 A34 1.96979 -0.00266 -0.01522 0.00000 -0.01514 1.95465 A35 1.93316 0.00330 0.01850 0.00000 0.01850 1.95166 A36 1.87595 0.00066 0.00390 0.00000 0.00392 1.87987 A37 1.88236 -0.00155 -0.00989 0.00000 -0.01002 1.87234 A38 1.88811 -0.00068 -0.00322 0.00000 -0.00310 1.88501 D1 -2.51901 0.06031 -0.00948 0.00000 -0.01063 -2.52964 D2 0.00974 0.05612 -0.02463 0.00000 -0.02494 -0.01519 D3 -0.05132 -0.05489 0.02511 0.00000 0.02460 -0.02672 D4 2.47744 -0.05907 0.00996 0.00000 0.01030 2.48774 D5 2.53091 -0.05996 0.00468 0.00000 0.00495 2.53586 D6 0.05604 -0.05681 0.01547 0.00000 0.01503 0.07107 D7 0.05717 0.05660 -0.01794 0.00000 -0.01811 0.03905 D8 -2.41770 0.05975 -0.00714 0.00000 -0.00803 -2.42573 D9 -0.03223 -0.00068 0.00028 0.00000 -0.00005 -0.03228 D10 2.46530 0.00086 0.00304 0.00000 0.00309 2.46839 D11 -2.48101 -0.00233 -0.00290 0.00000 -0.00366 -2.48467 D12 0.01652 -0.00079 -0.00014 0.00000 -0.00051 0.01601 D13 -2.74802 -0.00503 -0.02244 0.00000 -0.02182 -2.76984 D14 -0.65885 -0.00533 -0.02361 0.00000 -0.02300 -0.68185 D15 1.46110 -0.00568 -0.02491 0.00000 -0.02439 1.43671 D16 -1.49798 0.00484 0.02469 0.00000 0.02410 -1.47388 D17 0.59119 0.00454 0.02352 0.00000 0.02292 0.61411 D18 2.71114 0.00419 0.02222 0.00000 0.02152 2.73267 D19 0.98210 0.00176 0.00422 0.00000 0.00431 0.98641 D20 3.07127 0.00146 0.00305 0.00000 0.00312 3.07439 D21 -1.09197 0.00111 0.00175 0.00000 0.00173 -1.09023 D22 1.36812 -0.00455 -0.02061 0.00000 -0.01990 1.34822 D23 -1.79194 -0.00452 -0.02028 0.00000 -0.01957 -1.81151 D24 2.62629 0.00401 0.02214 0.00000 0.02139 2.64768 D25 -0.53377 0.00404 0.02247 0.00000 0.02172 -0.51205 D26 -1.13830 0.00199 0.00571 0.00000 0.00574 -1.13257 D27 1.98482 0.00202 0.00604 0.00000 0.00607 1.99089 D28 3.13831 -0.00021 -0.00003 0.00000 -0.00003 3.13828 D29 -0.00574 -0.00009 0.00072 0.00000 0.00072 -0.00502 D30 0.01436 -0.00024 -0.00047 0.00000 -0.00047 0.01389 D31 -3.12969 -0.00013 0.00028 0.00000 0.00028 -3.12941 D32 -3.13652 0.00027 0.00072 0.00000 0.00072 -3.13580 D33 -0.00582 0.00026 0.00077 0.00000 0.00076 -0.00505 D34 -0.01327 0.00032 0.00112 0.00000 0.00112 -0.01215 D35 3.11743 0.00031 0.00116 0.00000 0.00116 3.11859 D36 -0.00661 0.00008 -0.00014 0.00000 -0.00014 -0.00676 D37 3.13763 -0.00000 -0.00007 0.00000 -0.00006 3.13757 D38 3.13743 -0.00003 -0.00089 0.00000 -0.00089 3.13654 D39 -0.00151 -0.00011 -0.00081 0.00000 -0.00081 -0.00232 D40 -0.00253 -0.00001 0.00006 0.00000 0.00006 -0.00247 D41 -3.13799 -0.00011 -0.00014 0.00000 -0.00014 -3.13812 D42 3.13640 0.00008 -0.00002 0.00000 -0.00002 3.13639 D43 0.00095 -0.00003 -0.00022 0.00000 -0.00022 0.00073 D44 0.00360 0.00009 0.00059 0.00000 0.00059 0.00418 D45 -3.13238 -0.00005 -0.00006 0.00000 -0.00007 -3.13244 D46 3.13905 0.00019 0.00079 0.00000 0.00079 3.13984 D47 0.00308 0.00006 0.00014 0.00000 0.00013 0.00321 D48 0.00447 -0.00024 -0.00115 0.00000 -0.00115 0.00332 D49 -3.12638 -0.00022 -0.00111 0.00000 -0.00111 -3.12749 D50 3.14045 -0.00010 -0.00049 0.00000 -0.00049 3.13996 D51 0.00959 -0.00008 -0.00045 0.00000 -0.00045 0.00914 Item Value Threshold Converged? Maximum Force 0.417116 0.000450 NO RMS Force 0.068933 0.000300 NO Maximum Displacement 0.407951 0.001800 NO RMS Displacement 0.087507 0.001200 NO Predicted change in Energy=-4.205742D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109611 0.061281 -0.037364 2 6 0 0.025404 0.075733 1.654547 3 6 0 1.318160 0.030109 0.906781 4 1 0 1.890321 0.946595 0.946553 5 6 0 2.156385 -1.212154 0.871211 6 6 0 3.021143 -1.456590 -0.293288 7 6 0 3.856448 -2.644328 -0.374185 8 6 0 3.853534 -3.613485 0.712761 9 6 0 3.011732 -3.382141 1.879450 10 6 0 2.175221 -2.194621 1.957787 11 1 0 1.572101 -2.035840 2.831539 12 1 0 3.011285 -4.088445 2.688008 13 1 0 4.471389 -4.489356 0.657195 14 1 0 4.476942 -2.804080 -1.235245 15 1 0 3.035236 -0.745413 -1.100365 16 6 0 -0.296218 1.347708 2.392040 17 1 0 0.175481 1.336419 3.367823 18 1 0 0.057423 2.217732 1.867744 19 1 0 -1.361703 1.462642 2.551023 20 1 0 -0.251719 -0.828932 2.172570 21 17 0 -0.585849 -1.183334 -0.835259 22 17 0 -0.582536 1.289071 -0.856414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.697351 0.000000 3 C 1.711990 1.494140 0.000000 4 H 2.398250 2.176597 1.081155 0.000000 5 C 2.753523 2.610240 1.499035 2.176388 0.000000 6 C 3.488703 3.887997 2.559412 2.931085 1.470922 7 C 4.812836 5.117752 3.903382 4.301712 2.548008 8 C 5.456474 5.399247 4.443146 4.970230 2.944793 9 C 5.027337 4.574454 3.931631 4.567911 2.541064 10 C 3.780235 3.141365 2.605493 3.312250 1.465006 11 H 3.931498 2.869900 2.835018 3.542507 2.205160 12 H 5.864117 5.227228 4.796033 5.444342 3.507799 13 H 6.494326 6.449925 5.516404 6.024550 4.018096 14 H 5.539104 6.038245 4.753820 5.051575 3.515162 15 H 3.416254 4.162080 2.752893 2.891988 2.208470 16 C 2.755308 1.505077 2.558960 2.651656 3.857600 17 H 3.647266 2.132409 3.011459 2.992522 4.080720 18 H 2.882294 2.152821 2.701592 2.413275 4.142806 19 H 3.198639 2.156676 3.455047 3.662826 4.727922 20 H 2.386731 1.078686 2.191961 3.040387 2.763939 21 Cl 1.553224 2.856223 2.851736 3.720601 3.229972 22 Cl 1.549829 2.854243 2.882098 3.079449 4.091761 6 7 8 9 10 6 C 0.000000 7 C 1.454305 0.000000 8 C 2.521350 1.456271 0.000000 9 C 2.903210 2.517297 1.457160 0.000000 10 C 2.515474 2.909786 2.525866 1.454679 0.000000 11 H 3.492820 3.983110 3.490432 2.188957 1.073502 12 H 3.976794 3.489528 2.199221 1.073607 2.195176 13 H 3.493466 2.201370 1.073305 2.202370 3.497104 14 H 2.195988 1.073293 2.199660 3.490318 3.983066 15 H 1.075799 2.192625 3.490397 3.978968 3.491722 16 C 5.106853 6.390069 6.682354 5.794545 4.341046 17 H 5.413171 6.587753 6.714087 5.703015 4.295975 18 H 5.191756 6.564942 7.053193 6.331402 4.895103 19 H 5.985094 7.256248 7.506328 6.561239 5.122239 20 H 4.145604 5.163203 5.170868 4.153902 2.793076 21 Cl 3.657703 4.699053 5.292459 5.014677 4.055528 22 Cl 4.565333 5.950525 6.795299 6.497995 5.259378 11 12 13 14 15 11 H 0.000000 12 H 2.510983 0.000000 13 H 4.376458 2.533148 0.000000 14 H 5.056384 4.380601 2.534072 0.000000 15 H 4.389286 5.052545 4.378203 2.516906 0.000000 16 C 3.890010 6.370160 7.733763 7.292297 5.260859 17 H 3.689211 6.158984 7.729294 7.538868 5.698853 18 H 4.616928 7.011847 8.119948 7.374230 5.143663 19 H 4.574415 7.067981 8.546217 8.162751 6.127089 20 H 2.284116 4.640829 6.164642 6.154238 4.639306 21 Cl 4.339230 5.813128 6.223573 5.330915 3.657091 22 Cl 5.412808 7.375375 7.824538 6.518873 4.157754 16 17 18 19 20 16 C 0.000000 17 H 1.083872 0.000000 18 H 1.075587 1.743814 0.000000 19 H 1.083395 1.745288 1.746697 0.000000 20 H 2.188129 2.509954 3.077442 2.574218 0.000000 21 Cl 4.111632 4.959302 4.391728 4.366926 3.047012 22 Cl 3.261575 4.291970 2.948389 3.499694 3.710812 21 22 21 Cl 0.000000 22 Cl 2.472498 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512101 -0.275426 0.126758 2 6 0 -1.185768 1.379783 0.313283 3 6 0 -0.331481 0.664220 -0.682015 4 1 0 -0.538811 0.916567 -1.712662 5 6 0 1.111725 0.369503 -0.403801 6 6 0 1.734945 -0.804232 -1.034322 7 6 0 3.132517 -1.131110 -0.799918 8 6 0 3.944015 -0.286240 0.065178 9 6 0 3.346514 0.887146 0.689254 10 6 0 1.947863 1.211458 0.455400 11 1 0 1.529873 2.087516 0.913891 12 1 0 3.941444 1.518903 1.321372 13 1 0 4.976551 -0.523268 0.237432 14 1 0 3.565446 -1.994693 -1.267631 15 1 0 1.146712 -1.433216 -1.679074 16 6 0 -2.178778 2.374859 -0.224317 17 1 0 -1.694217 3.332311 -0.376846 18 1 0 -2.591221 2.062977 -1.167455 19 1 0 -3.000181 2.535892 0.463513 20 1 0 -0.695639 1.679267 1.226325 21 17 0 -1.119568 -1.337886 1.189585 22 17 0 -2.803765 -0.810468 -0.542048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3177135 0.4415729 0.3869324 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 859.4106420138 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 2.78D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999539 -0.027502 -0.005821 0.011477 Ang= -3.48 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. 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) = -1307.50627837 A.U. after 16 cycles NFock= 16 Conv=0.15D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.104062343 -0.003611484 0.187490655 2 6 -0.001413291 0.009284365 -0.039120711 3 6 -0.020879044 -0.018327454 -0.019341748 4 1 -0.000243700 0.004784520 -0.008075135 5 6 0.029836490 -0.035893017 -0.007445823 6 6 0.000111533 -0.037521634 0.042108658 7 6 -0.034073152 0.009980991 0.047558511 8 6 -0.034002260 0.047614688 0.004395690 9 6 0.002009595 0.037545718 -0.044616575 10 6 0.030374920 -0.006842696 -0.046236690 11 1 -0.003799082 0.000666529 0.004667624 12 1 -0.000126882 -0.003676168 0.004564722 13 1 0.003172885 -0.004993412 -0.000272286 14 1 0.003345509 -0.000775257 -0.004992780 15 1 -0.000797811 0.003286631 -0.003417667 16 6 -0.006342615 -0.007751046 -0.000458339 17 1 0.003929701 -0.000446802 0.006198525 18 1 0.003065733 0.008000423 -0.005620615 19 1 -0.006222169 0.000663721 0.000646544 20 1 -0.006615242 -0.005345233 -0.004321262 21 17 -0.032921065 -0.156696459 -0.054171183 22 17 -0.032472395 0.160053074 -0.059540115 ------------------------------------------------------------------- Cartesian Forces: Max 0.187490655 RMS 0.043880663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096926317 RMS 0.020524518 Search for a local minimum. Step number 4 out of a maximum of 123 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 --- 0.00451 0.00839 0.01749 0.02002 0.02136 Eigenvalues --- 0.02604 0.02821 0.02833 0.02837 0.02848 Eigenvalues --- 0.02855 0.02860 0.02861 0.02863 0.03116 Eigenvalues --- 0.03768 0.04602 0.05405 0.05670 0.08518 Eigenvalues --- 0.10487 0.14561 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.18152 0.22000 0.22000 0.22459 0.22722 Eigenvalues --- 0.23472 0.24067 0.24373 0.24996 0.30001 Eigenvalues --- 0.32183 0.32194 0.32250 0.32957 0.33256 Eigenvalues --- 0.33262 0.33268 0.33316 0.33464 0.34529 Eigenvalues --- 0.34583 0.42748 0.50809 0.51076 0.56214 Eigenvalues --- 0.56637 0.56853 0.58269 1.14179 9.83581 RFO step: Lambda=-6.39879274D-02 EMin= 4.50576713D-03 Quartic linear search produced a step of 0.49577. Iteration 1 RMS(Cart)= 0.03281914 RMS(Int)= 0.02598491 Iteration 2 RMS(Cart)= 0.01422150 RMS(Int)= 0.00341982 Iteration 3 RMS(Cart)= 0.00271821 RMS(Int)= 0.00043509 Iteration 4 RMS(Cart)= 0.00001169 RMS(Int)= 0.00043499 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20753 -0.04462 0.04683 -0.15822 -0.11136 3.09617 R2 3.23519 -0.03957 0.05324 -0.12563 -0.07173 3.16346 R3 2.93517 0.08621 0.22335 0.01679 0.23941 3.17457 R4 2.92875 0.09099 0.22243 0.01695 0.23865 3.16740 R5 2.82352 0.00300 -0.04061 0.01407 -0.02732 2.79619 R6 2.84418 0.00196 -0.00929 0.00208 -0.00721 2.83697 R7 2.03842 0.00411 -0.00684 0.01030 0.00346 2.04188 R8 2.04309 0.00363 -0.00538 0.00927 0.00388 2.04697 R9 2.83277 -0.00990 0.00227 -0.03129 -0.02902 2.80375 R10 2.77964 -0.05367 0.06226 -0.08781 -0.02554 2.75410 R11 2.76846 -0.05323 0.05951 -0.08779 -0.02828 2.74018 R12 2.74824 -0.05310 0.05567 -0.08850 -0.03283 2.71541 R13 2.03297 0.00473 -0.01385 0.01029 -0.00355 2.02941 R14 2.75195 -0.05144 0.05688 -0.08446 -0.02759 2.72437 R15 2.02823 0.00605 -0.01514 0.01404 -0.00110 2.02713 R16 2.75363 -0.05344 0.05725 -0.08822 -0.03098 2.72265 R17 2.02825 0.00592 -0.01510 0.01364 -0.00145 2.02680 R18 2.74894 -0.05153 0.05554 -0.08556 -0.03003 2.71892 R19 2.02882 0.00586 -0.01500 0.01346 -0.00154 2.02729 R20 2.02862 0.00603 -0.01420 0.01423 0.00003 2.02865 R21 2.04822 0.00729 -0.01487 0.01855 0.00368 2.05190 R22 2.03257 0.01022 -0.01892 0.02646 0.00754 2.04010 R23 2.04732 0.00628 -0.01515 0.01476 -0.00039 2.04693 R24 4.67234 0.09693 0.34617 0.14531 0.49237 5.16471 A1 2.14512 0.01005 0.01581 -0.02476 -0.00900 2.13613 A2 2.14636 0.00735 0.00066 -0.03696 -0.03539 2.11098 A3 2.12283 0.00723 -0.00371 -0.04643 -0.04939 2.07344 A4 2.16562 0.00933 0.01704 -0.03593 -0.01893 2.14668 A5 2.06989 0.00140 -0.00602 -0.00214 -0.00821 2.06168 A6 2.03882 -0.00107 -0.00930 -0.03452 -0.04407 1.99474 A7 2.04421 0.00585 0.00980 0.04312 0.05327 2.09748 A8 2.02307 -0.00079 -0.02031 -0.00773 -0.02917 1.99390 A9 2.00266 -0.00111 0.00917 0.00813 0.01587 2.01853 A10 2.03332 -0.00178 -0.01376 -0.03967 -0.05318 1.98014 A11 2.05822 0.00415 0.00069 0.01201 0.01291 2.07113 A12 1.99719 0.00062 -0.01947 0.00321 -0.01771 1.97948 A13 2.11881 0.00544 0.01128 0.03235 0.04346 2.16226 A14 1.99044 -0.00198 0.00779 0.00703 0.01375 2.00419 A15 2.07743 0.00184 0.00016 0.00690 0.00705 2.08448 A16 2.14759 -0.00300 0.00296 -0.01054 -0.00759 2.14001 A17 2.05802 0.00116 -0.00312 0.00363 0.00053 2.05855 A18 2.11464 -0.00079 0.00092 -0.00324 -0.00231 2.11233 A19 2.08492 -0.00035 -0.00134 -0.00311 -0.00445 2.08047 A20 2.08362 0.00113 0.00042 0.00635 0.00676 2.09038 A21 2.09538 0.00039 0.00063 0.00189 0.00251 2.09790 A22 2.09237 -0.00041 -0.00085 -0.00267 -0.00352 2.08885 A23 2.09543 0.00002 0.00022 0.00078 0.00101 2.09644 A24 2.08645 -0.00006 -0.00053 -0.00050 -0.00105 2.08539 A25 2.09820 0.00019 0.00028 0.00116 0.00145 2.09965 A26 2.09852 -0.00013 0.00026 -0.00065 -0.00038 2.09814 A27 2.10010 -0.00007 0.00076 0.00024 0.00098 2.10108 A28 2.09300 0.00030 0.00024 0.00194 0.00218 2.09518 A29 2.09008 -0.00023 -0.00099 -0.00217 -0.00315 2.08693 A30 2.11170 -0.00062 0.00136 -0.00198 -0.00062 2.11108 A31 2.09124 0.00027 -0.00415 -0.00188 -0.00603 2.08521 A32 2.08019 0.00035 0.00280 0.00385 0.00664 2.08684 A33 1.91701 -0.00076 0.00268 -0.00233 0.00028 1.91729 A34 1.95465 -0.00066 -0.00751 -0.01082 -0.01828 1.93637 A35 1.95166 0.00011 0.00917 0.00780 0.01698 1.96864 A36 1.87987 0.00061 0.00194 0.00495 0.00687 1.88674 A37 1.87234 0.00065 -0.00497 0.00182 -0.00323 1.86911 A38 1.88501 0.00012 -0.00154 -0.00094 -0.00237 1.88265 D1 -2.52964 0.01380 -0.00527 0.02011 0.01448 -2.51516 D2 -0.01519 0.01211 -0.01236 -0.02344 -0.03481 -0.05000 D3 -0.02672 -0.00938 0.01220 0.05247 0.06351 0.03679 D4 2.48774 -0.01107 0.00511 0.00892 0.01422 2.50195 D5 2.53586 -0.01232 0.00245 -0.01972 -0.01761 2.51825 D6 0.07107 -0.01211 0.00745 0.00803 0.01472 0.08579 D7 0.03905 0.01242 -0.00898 -0.01213 -0.02064 0.01841 D8 -2.42573 0.01264 -0.00398 0.01562 0.01168 -2.41405 D9 -0.03228 -0.00275 -0.00003 -0.03661 -0.03699 -0.06927 D10 2.46839 0.00295 0.00153 0.03348 0.03444 2.50284 D11 -2.48467 -0.00776 -0.00181 -0.10007 -0.10137 -2.58604 D12 0.01601 -0.00206 -0.00025 -0.02998 -0.02994 -0.01393 D13 -2.76984 0.00095 -0.01082 -0.01183 -0.02238 -2.79222 D14 -0.68185 0.00079 -0.01140 -0.01415 -0.02527 -0.70712 D15 1.43671 0.00056 -0.01209 -0.01752 -0.02942 1.40729 D16 -1.47388 -0.00243 0.01195 -0.01081 0.00022 -1.47365 D17 0.61411 -0.00259 0.01136 -0.01313 -0.00266 0.61145 D18 2.73267 -0.00282 0.01067 -0.01650 -0.00681 2.72586 D19 0.98641 0.00261 0.00214 0.04555 0.04838 1.03478 D20 3.07439 0.00245 0.00155 0.04323 0.04549 3.11988 D21 -1.09023 0.00222 0.00086 0.03986 0.04134 -1.04890 D22 1.34822 0.00254 -0.00987 0.00552 -0.00411 1.34411 D23 -1.81151 0.00246 -0.00970 0.00453 -0.00494 -1.81645 D24 2.64768 -0.00378 0.01060 -0.01833 -0.00848 2.63921 D25 -0.51205 -0.00386 0.01077 -0.01932 -0.00930 -0.52135 D26 -1.13257 0.00275 0.00284 0.05019 0.05355 -1.07901 D27 1.99089 0.00267 0.00301 0.04920 0.05273 2.04362 D28 3.13828 -0.00039 -0.00001 -0.00504 -0.00505 3.13323 D29 -0.00502 -0.00043 0.00036 -0.00501 -0.00465 -0.00967 D30 0.01389 -0.00027 -0.00023 -0.00394 -0.00417 0.00972 D31 -3.12941 -0.00031 0.00014 -0.00391 -0.00377 -3.13318 D32 -3.13580 0.00040 0.00036 0.00652 0.00687 -3.12893 D33 -0.00505 0.00037 0.00038 0.00609 0.00647 0.00142 D34 -0.01215 0.00033 0.00055 0.00557 0.00612 -0.00603 D35 3.11859 0.00030 0.00057 0.00514 0.00572 3.12431 D36 -0.00676 0.00011 -0.00007 0.00115 0.00108 -0.00568 D37 3.13757 -0.00004 -0.00003 -0.00077 -0.00080 3.13676 D38 3.13654 0.00015 -0.00044 0.00113 0.00068 3.13723 D39 -0.00232 0.00000 -0.00040 -0.00080 -0.00120 -0.00352 D40 -0.00247 0.00000 0.00003 0.00018 0.00021 -0.00226 D41 -3.13812 -0.00015 -0.00007 -0.00209 -0.00216 -3.14029 D42 3.13639 0.00016 -0.00001 0.00210 0.00209 3.13848 D43 0.00073 0.00000 -0.00011 -0.00017 -0.00028 0.00045 D44 0.00418 0.00005 0.00029 0.00145 0.00175 0.00593 D45 -3.13244 -0.00009 -0.00003 -0.00129 -0.00133 -3.13377 D46 3.13984 0.00021 0.00039 0.00373 0.00412 -3.13923 D47 0.00321 0.00006 0.00007 0.00098 0.00104 0.00425 D48 0.00332 -0.00023 -0.00057 -0.00444 -0.00501 -0.00169 D49 -3.12749 -0.00020 -0.00055 -0.00399 -0.00454 -3.13203 D50 3.13996 -0.00009 -0.00024 -0.00169 -0.00194 3.13802 D51 0.00914 -0.00006 -0.00022 -0.00123 -0.00146 0.00769 Item Value Threshold Converged? Maximum Force 0.096926 0.000450 NO RMS Force 0.020525 0.000300 NO Maximum Displacement 0.247249 0.001800 NO RMS Displacement 0.044422 0.001200 NO Predicted change in Energy=-1.574639D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071734 0.059757 0.031870 2 6 0 0.051371 0.092544 1.665332 3 6 0 1.335555 -0.001960 0.936362 4 1 0 1.894782 0.925689 0.927485 5 6 0 2.165520 -1.230420 0.878508 6 6 0 3.012708 -1.468275 -0.283274 7 6 0 3.838004 -2.641332 -0.370433 8 6 0 3.845057 -3.604412 0.702343 9 6 0 3.020773 -3.379706 1.862460 10 6 0 2.190445 -2.207897 1.949272 11 1 0 1.588136 -2.049050 2.823591 12 1 0 3.024539 -4.086876 2.669171 13 1 0 4.461349 -4.479950 0.639506 14 1 0 4.449949 -2.797053 -1.237601 15 1 0 3.015838 -0.753358 -1.084639 16 6 0 -0.320424 1.360615 2.377756 17 1 0 0.127091 1.372615 3.366992 18 1 0 0.035608 2.225140 1.838014 19 1 0 -1.389917 1.469116 2.510823 20 1 0 -0.250790 -0.823454 2.152322 21 17 0 -0.555624 -1.313072 -0.806759 22 17 0 -0.547667 1.419910 -0.824190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.638423 0.000000 3 C 1.674030 1.479681 0.000000 4 H 2.327907 2.153303 1.083211 0.000000 5 C 2.717841 2.615139 1.483680 2.173593 0.000000 6 C 3.456585 3.873336 2.539771 2.906331 1.457408 7 C 4.769044 5.094802 3.864745 4.264310 2.519470 8 C 5.405268 5.383946 4.396593 4.937213 2.913368 9 C 4.974391 4.573043 3.886745 4.547358 2.513772 10 C 3.733114 3.154090 2.573516 3.309204 1.450041 11 H 3.872459 2.879172 2.795712 3.540949 2.187893 12 H 5.808342 5.226373 4.747825 5.425462 3.479042 13 H 6.444145 6.434899 5.469105 5.990921 3.985900 14 H 5.497139 6.010347 4.715730 5.007523 3.485809 15 H 3.382432 4.131096 2.733569 2.850370 2.191934 16 C 2.693931 1.501261 2.583891 2.683204 3.891160 17 H 3.589731 2.130718 3.042663 3.045598 4.138060 18 H 2.821801 2.139634 2.731814 2.444210 4.171100 19 H 3.141514 2.164975 3.474361 3.686668 4.753218 20 H 2.304005 1.080515 2.160996 3.027079 2.761663 21 Cl 1.679912 2.907823 2.886874 3.744882 3.201809 22 Cl 1.676116 2.884176 2.944109 3.046009 4.157500 6 7 8 9 10 6 C 0.000000 7 C 1.436932 0.000000 8 C 2.495461 1.441673 0.000000 9 C 2.873640 2.489754 1.440766 0.000000 10 C 2.491470 2.878081 2.498565 1.438790 0.000000 11 H 3.466888 3.951518 3.465910 2.178731 1.073518 12 H 3.946410 3.462733 2.185048 1.072794 2.178195 13 H 3.467026 2.188390 1.072535 2.186644 3.469109 14 H 2.177625 1.072709 2.186574 3.463005 3.950775 15 H 1.073919 2.179563 3.465461 3.947546 3.464329 16 C 5.117956 6.392233 6.694007 5.822351 4.384329 17 H 5.451778 6.622008 6.759765 5.763815 4.368916 18 H 5.196566 6.558811 7.055871 6.350284 4.930265 19 H 5.984843 7.247660 7.511074 6.586777 5.162824 20 H 4.122905 5.136849 5.158694 4.161919 2.813812 21 Cl 3.609863 4.610707 5.185906 4.917959 3.992156 22 Cl 4.616326 5.994471 6.846176 6.556536 5.324503 11 12 13 14 15 11 H 0.000000 12 H 2.497966 0.000000 13 H 4.351420 2.517632 0.000000 14 H 5.024217 4.354114 2.521072 0.000000 15 H 4.357914 5.020310 4.353121 2.501351 0.000000 16 C 3.932834 6.399130 7.745906 7.287899 5.252400 17 H 3.760017 6.219984 7.776727 7.568058 5.716786 18 H 4.652999 7.033213 8.122920 7.359907 5.127877 19 H 4.619969 7.097996 8.551639 8.145852 6.105524 20 H 2.309618 4.652401 6.153278 6.122387 4.599314 21 Cl 4.279814 5.709085 6.106621 5.238662 3.625719 22 Cl 5.468239 7.435652 7.876610 6.552087 4.182044 16 17 18 19 20 16 C 0.000000 17 H 1.085818 0.000000 18 H 1.079576 1.752981 0.000000 19 H 1.083187 1.744605 1.748246 0.000000 20 H 2.196777 2.537900 3.078106 2.584959 0.000000 21 Cl 4.164739 5.009911 4.456828 4.409418 3.014765 22 Cl 3.210548 4.245414 2.841819 3.440076 3.739043 21 22 21 Cl 0.000000 22 Cl 2.733049 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480580 -0.244464 0.137690 2 6 0 -1.204839 1.359233 0.328886 3 6 0 -0.324771 0.678342 -0.646472 4 1 0 -0.574518 0.897063 -1.677555 5 6 0 1.108363 0.382424 -0.401795 6 6 0 1.722744 -0.769065 -1.050368 7 6 0 3.110298 -1.081448 -0.845709 8 6 0 3.923077 -0.249182 0.005845 9 6 0 3.333821 0.898670 0.646954 10 6 0 1.943529 1.210242 0.446636 11 1 0 1.520115 2.073732 0.923653 12 1 0 3.932087 1.528237 1.276724 13 1 0 4.959218 -0.480166 0.158783 14 1 0 3.539285 -1.936901 -1.330349 15 1 0 1.124670 -1.391437 -1.689322 16 6 0 -2.256544 2.319678 -0.145714 17 1 0 -1.820166 3.303765 -0.287657 18 1 0 -2.674942 1.999192 -1.087900 19 1 0 -3.071527 2.431449 0.558988 20 1 0 -0.719393 1.619029 1.258596 21 17 0 -0.977980 -1.384620 1.264431 22 17 0 -2.872927 -0.796001 -0.615000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2994706 0.4373194 0.3872829 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 851.3850679334 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 2.38D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999929 -0.007948 -0.006494 -0.006044 Ang= -1.36 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. 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) = -1307.57661572 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052223793 -0.005294321 0.090313403 2 6 -0.015987917 -0.004175369 -0.033393610 3 6 -0.016902003 0.003049920 -0.027478436 4 1 0.001550315 0.002271332 -0.006303447 5 6 0.028162354 -0.036387458 -0.004488404 6 6 -0.001498686 -0.029720657 0.037423930 7 6 -0.027400130 0.007791874 0.038991324 8 6 -0.028483339 0.039696857 0.004096315 9 6 0.001187595 0.030357389 -0.036349643 10 6 0.024410994 -0.003164440 -0.039271344 11 1 -0.003623388 0.000253286 0.005207865 12 1 0.000088234 -0.004433030 0.005004709 13 1 0.003727816 -0.005477191 -0.000437871 14 1 0.003780370 -0.001046418 -0.005440563 15 1 -0.000474769 0.003954245 -0.004784813 16 6 0.001065795 -0.003243183 0.002250514 17 1 0.003319592 0.000334599 0.004884616 18 1 0.002207288 0.006424720 -0.002728216 19 1 -0.006058772 -0.001382861 -0.000970969 20 1 -0.006723620 -0.002629332 -0.001400471 21 17 -0.009247272 -0.044521922 -0.010526179 22 17 -0.005324249 0.047341960 -0.014598709 ------------------------------------------------------------------- Cartesian Forces: Max 0.090313403 RMS 0.022026845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044846801 RMS 0.012146540 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.03D-02 DEPred=-1.57D-02 R= 4.47D+00 TightC=F SS= 1.41D+00 RLast= 6.58D-01 DXNew= 8.4853D-01 1.9728D+00 Trust test= 4.47D+00 RLast= 6.58D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.00839 0.01729 0.02002 0.02082 Eigenvalues --- 0.02577 0.02821 0.02833 0.02837 0.02848 Eigenvalues --- 0.02855 0.02860 0.02861 0.02863 0.03210 Eigenvalues --- 0.03699 0.04681 0.05400 0.05682 0.08327 Eigenvalues --- 0.10484 0.14352 0.15656 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16020 Eigenvalues --- 0.16158 0.18362 0.22000 0.22001 0.22893 Eigenvalues --- 0.23060 0.23475 0.24068 0.24986 0.25314 Eigenvalues --- 0.30005 0.32184 0.32194 0.32260 0.33056 Eigenvalues --- 0.33256 0.33262 0.33269 0.33322 0.33466 Eigenvalues --- 0.34530 0.34584 0.50710 0.50969 0.56210 Eigenvalues --- 0.56582 0.56848 0.56994 1.12111 9.83576 RFO step: Lambda=-4.27638184D-02 EMin= 4.50654699D-03 Quartic linear search produced a step of 1.24019. Iteration 1 RMS(Cart)= 0.07419532 RMS(Int)= 0.03758401 Iteration 2 RMS(Cart)= 0.02547991 RMS(Int)= 0.01071158 Iteration 3 RMS(Cart)= 0.00845721 RMS(Int)= 0.00235087 Iteration 4 RMS(Cart)= 0.00010660 RMS(Int)= 0.00234952 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00234952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09617 -0.03912 -0.13810 -0.15802 -0.29468 2.80149 R2 3.16346 -0.03692 -0.08896 -0.14584 -0.23154 2.93192 R3 3.17457 0.01910 0.29691 -0.03477 0.26028 3.43485 R4 3.16740 0.02221 0.29597 -0.03447 0.25964 3.42704 R5 2.79619 0.01283 -0.03389 0.07963 0.04094 2.83713 R6 2.83697 0.00330 -0.00894 0.01192 0.00298 2.83995 R7 2.04188 0.00348 0.00429 0.00734 0.01163 2.05351 R8 2.04697 0.00280 0.00482 0.00515 0.00997 2.05694 R9 2.80375 -0.00158 -0.03599 0.01606 -0.01992 2.78383 R10 2.75410 -0.04485 -0.03167 -0.06076 -0.09243 2.66167 R11 2.74018 -0.04333 -0.03507 -0.05623 -0.09131 2.64887 R12 2.71541 -0.04167 -0.04071 -0.05033 -0.09103 2.62437 R13 2.02941 0.00620 -0.00441 0.01942 0.01501 2.04442 R14 2.72437 -0.04090 -0.03421 -0.04989 -0.08410 2.64027 R15 2.02713 0.00671 -0.00137 0.01862 0.01725 2.04438 R16 2.72265 -0.04258 -0.03842 -0.05238 -0.09080 2.63185 R17 2.02680 0.00664 -0.00180 0.01858 0.01678 2.04357 R18 2.71892 -0.04034 -0.03724 -0.04817 -0.08541 2.63351 R19 2.02729 0.00669 -0.00190 0.01904 0.01714 2.04443 R20 2.02865 0.00631 0.00004 0.01663 0.01667 2.04532 R21 2.05190 0.00582 0.00456 0.01088 0.01544 2.06734 R22 2.04010 0.00724 0.00935 0.01046 0.01981 2.05991 R23 2.04693 0.00572 -0.00049 0.01271 0.01222 2.05915 R24 5.16471 0.03093 0.61063 -0.00864 0.60420 5.76892 A1 2.13613 -0.00323 -0.01116 -0.05027 -0.06210 2.07403 A2 2.11098 -0.00040 -0.04389 0.01298 -0.02450 2.08647 A3 2.07344 0.00062 -0.06125 0.01438 -0.04514 2.02831 A4 2.14668 -0.00471 -0.02348 -0.07084 -0.09667 2.05002 A5 2.06168 0.00476 -0.01018 0.03474 0.02656 2.08824 A6 1.99474 0.00051 -0.05466 -0.06298 -0.11688 1.87786 A7 2.09748 0.00055 0.06607 0.00460 0.07000 2.16749 A8 1.99390 0.00557 -0.03617 0.06397 0.02082 2.01472 A9 2.01853 -0.00403 0.01968 -0.01410 -0.00507 2.01346 A10 1.98014 0.00189 -0.06596 -0.05353 -0.11533 1.86481 A11 2.07113 0.00331 0.01602 0.01638 0.03443 2.10556 A12 1.97948 0.00554 -0.02197 0.06152 0.02856 2.00804 A13 2.16226 0.00009 0.05390 -0.01083 0.04212 2.20438 A14 2.00419 -0.00329 0.01705 0.00066 0.00893 2.01313 A15 2.08448 0.00050 0.00874 -0.00121 0.00753 2.09202 A16 2.14001 -0.00216 -0.00941 -0.00568 -0.01509 2.12492 A17 2.05855 0.00166 0.00065 0.00680 0.00743 2.06598 A18 2.11233 -0.00070 -0.00286 -0.00360 -0.00646 2.10587 A19 2.08047 0.00020 -0.00552 0.00171 -0.00381 2.07665 A20 2.09038 0.00050 0.00839 0.00189 0.01027 2.10066 A21 2.09790 0.00008 0.00312 0.00007 0.00318 2.10107 A22 2.08885 0.00000 -0.00436 0.00055 -0.00382 2.08503 A23 2.09644 -0.00008 0.00125 -0.00062 0.00063 2.09707 A24 2.08539 0.00010 -0.00131 0.00168 0.00035 2.08574 A25 2.09965 -0.00005 0.00180 -0.00132 0.00047 2.10012 A26 2.09814 -0.00005 -0.00048 -0.00034 -0.00082 2.09732 A27 2.10108 -0.00061 0.00122 -0.00342 -0.00224 2.09883 A28 2.09518 0.00024 0.00270 0.00074 0.00345 2.09863 A29 2.08693 0.00038 -0.00391 0.00269 -0.00122 2.08571 A30 2.11108 -0.00052 -0.00077 -0.00149 -0.00228 2.10880 A31 2.08521 0.00085 -0.00748 0.00382 -0.00364 2.08157 A32 2.08684 -0.00033 0.00824 -0.00233 0.00592 2.09276 A33 1.91729 0.00013 0.00035 0.00802 0.00834 1.92564 A34 1.93637 0.00212 -0.02267 0.01664 -0.00605 1.93032 A35 1.96864 -0.00386 0.02106 -0.03392 -0.01287 1.95577 A36 1.88674 -0.00089 0.00852 -0.00801 0.00049 1.88724 A37 1.86911 0.00189 -0.00401 0.01505 0.01101 1.88012 A38 1.88265 0.00070 -0.00293 0.00278 -0.00016 1.88249 D1 -2.51516 0.00691 0.01796 0.06802 0.08432 -2.43085 D2 -0.05000 0.00701 -0.04317 0.00176 -0.03808 -0.08809 D3 0.03679 -0.00392 0.07876 0.05350 0.12827 0.16506 D4 2.50195 -0.00382 0.01763 -0.01276 0.00586 2.50782 D5 2.51825 -0.00352 -0.02184 -0.03236 -0.05485 2.46340 D6 0.08579 -0.00466 0.01825 0.01715 0.03259 0.11838 D7 0.01841 0.00696 -0.02560 0.01232 -0.01315 0.00526 D8 -2.41405 0.00581 0.01449 0.06183 0.07430 -2.33975 D9 -0.06927 -0.00486 -0.04587 -0.12570 -0.17274 -0.24201 D10 2.50284 -0.00132 0.04272 -0.02605 0.01946 2.52230 D11 -2.58604 -0.00686 -0.12572 -0.20891 -0.33850 -2.92454 D12 -0.01393 -0.00331 -0.03713 -0.10926 -0.14630 -0.16024 D13 -2.79222 0.00294 -0.02776 -0.01165 -0.03721 -2.82943 D14 -0.70712 0.00325 -0.03134 -0.00594 -0.03507 -0.74219 D15 1.40729 0.00298 -0.03648 -0.01410 -0.04840 1.35889 D16 -1.47365 -0.00423 0.00028 -0.03725 -0.04001 -1.51366 D17 0.61145 -0.00391 -0.00330 -0.03154 -0.03788 0.57357 D18 2.72586 -0.00419 -0.00845 -0.03970 -0.05120 2.67466 D19 1.03478 0.00106 0.05999 0.07354 0.13438 1.16917 D20 3.11988 0.00138 0.05642 0.07926 0.13652 -3.02678 D21 -1.04890 0.00110 0.05127 0.07109 0.12320 -0.92570 D22 1.34411 0.00469 -0.00509 0.02956 0.02686 1.37097 D23 -1.81645 0.00454 -0.00612 0.02429 0.02060 -1.79585 D24 2.63921 -0.00467 -0.01051 -0.01776 -0.03105 2.60815 D25 -0.52135 -0.00482 -0.01154 -0.02303 -0.03731 -0.55866 D26 -1.07901 0.00148 0.06642 0.10059 0.16734 -0.91167 D27 2.04362 0.00133 0.06539 0.09532 0.16108 2.20469 D28 3.13323 -0.00034 -0.00627 -0.01121 -0.01752 3.11571 D29 -0.00967 -0.00043 -0.00577 -0.01282 -0.01864 -0.02831 D30 0.00972 -0.00015 -0.00518 -0.00606 -0.01123 -0.00151 D31 -3.13318 -0.00025 -0.00468 -0.00767 -0.01234 3.13766 D32 -3.12893 0.00030 0.00852 0.01286 0.02135 -3.10757 D33 0.00142 0.00033 0.00802 0.01376 0.02177 0.02319 D34 -0.00603 0.00014 0.00759 0.00758 0.01519 0.00915 D35 3.12431 0.00017 0.00709 0.00849 0.01561 3.13992 D36 -0.00568 0.00009 0.00134 0.00233 0.00363 -0.00205 D37 3.13676 -0.00004 -0.00100 -0.00176 -0.00278 3.13399 D38 3.13723 0.00019 0.00085 0.00395 0.00477 -3.14119 D39 -0.00352 0.00006 -0.00148 -0.00014 -0.00163 -0.00515 D40 -0.00226 -0.00000 0.00026 0.00008 0.00032 -0.00194 D41 -3.14029 -0.00010 -0.00268 -0.00373 -0.00642 3.13648 D42 3.13848 0.00013 0.00259 0.00420 0.00677 -3.13794 D43 0.00045 0.00003 -0.00035 0.00038 0.00003 0.00048 D44 0.00593 -0.00001 0.00216 0.00143 0.00362 0.00955 D45 -3.13377 -0.00006 -0.00165 -0.00211 -0.00375 -3.13752 D46 -3.13923 0.00009 0.00511 0.00524 0.01036 -3.12887 D47 0.00425 0.00004 0.00129 0.00170 0.00298 0.00724 D48 -0.00169 -0.00007 -0.00622 -0.00542 -0.01161 -0.01330 D49 -3.13203 -0.00010 -0.00562 -0.00637 -0.01197 3.13919 D50 3.13802 -0.00002 -0.00240 -0.00189 -0.00429 3.13373 D51 0.00769 -0.00005 -0.00181 -0.00284 -0.00465 0.00303 Item Value Threshold Converged? Maximum Force 0.044847 0.000450 NO RMS Force 0.012147 0.000300 NO Maximum Displacement 0.479236 0.001800 NO RMS Displacement 0.098620 0.001200 NO Predicted change in Energy=-1.492714D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027081 0.056822 0.184280 2 6 0 0.067344 0.104430 1.665455 3 6 0 1.375838 -0.044009 0.944451 4 1 0 1.910406 0.886688 0.763229 5 6 0 2.193442 -1.266780 0.863911 6 6 0 2.988242 -1.505322 -0.274183 7 6 0 3.788788 -2.637297 -0.354239 8 6 0 3.819201 -3.557088 0.697018 9 6 0 3.041425 -3.330008 1.829784 10 6 0 2.230112 -2.199730 1.909418 11 1 0 1.626271 -2.029960 2.791467 12 1 0 3.058727 -4.032440 2.652413 13 1 0 4.439288 -4.440652 0.631752 14 1 0 4.386144 -2.804991 -1.240478 15 1 0 2.964703 -0.793550 -1.088585 16 6 0 -0.365571 1.352983 2.381148 17 1 0 0.010877 1.352217 3.408328 18 1 0 0.023719 2.238073 1.877867 19 1 0 -1.450519 1.443877 2.425555 20 1 0 -0.368908 -0.819372 2.035757 21 17 0 -0.551976 -1.462361 -0.628499 22 17 0 -0.294066 1.577041 -0.750933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482487 0.000000 3 C 1.551506 1.501345 0.000000 4 H 2.137937 2.196091 1.088486 0.000000 5 C 2.628106 2.653862 1.473137 2.174321 0.000000 6 C 3.379194 3.858127 2.494063 2.821288 1.408498 7 C 4.658188 5.044341 3.772806 4.146749 2.430501 8 C 5.263404 5.331137 4.286371 4.836841 2.813620 9 C 4.823336 4.546156 3.788904 4.494138 2.430823 10 C 3.594645 3.169580 2.511590 3.307861 1.401723 11 H 3.702633 2.872938 2.723635 3.563891 2.149326 12 H 5.657263 5.199630 4.653691 5.393096 3.405339 13 H 6.316255 6.390635 5.367773 5.898567 3.895021 14 H 5.405676 5.963322 4.632373 4.875717 3.406242 15 H 3.312543 4.097047 2.686920 2.713661 2.151983 16 C 2.580782 1.502835 2.654842 2.831106 3.964052 17 H 3.474593 2.144240 3.143765 3.289601 4.254033 18 H 2.761541 2.144634 2.812008 2.574538 4.244973 19 H 3.021678 2.162355 3.520762 3.790726 4.802587 20 H 2.086262 1.086670 2.199153 3.118532 2.852900 21 Cl 1.817644 2.846158 2.863976 3.676719 3.130952 22 Cl 1.813512 2.852741 2.879358 2.762059 4.108860 6 7 8 9 10 6 C 0.000000 7 C 1.388759 0.000000 8 C 2.417327 1.397169 0.000000 9 C 2.785495 2.410053 1.392716 0.000000 10 C 2.413519 2.782998 2.416100 1.393592 0.000000 11 H 3.395352 3.865334 3.395259 2.148866 1.082339 12 H 3.867332 3.394020 2.151244 1.081864 2.144171 13 H 3.397413 2.155787 1.081413 2.150077 3.396266 14 H 2.139391 1.081839 2.154290 3.392700 3.864797 15 H 1.081862 2.148904 3.399367 3.867349 3.391901 16 C 5.144778 6.376783 6.667639 5.817390 4.425140 17 H 5.530924 6.659260 6.779072 5.796487 4.448378 18 H 5.237626 6.551891 7.027374 6.333435 4.956134 19 H 5.974023 7.199554 7.467760 6.581982 5.204740 20 H 4.132409 5.128681 5.179534 4.239822 2.945549 21 Cl 3.558163 4.505322 5.025143 4.737488 3.837284 22 Cl 4.527891 5.881131 6.736083 6.470296 5.264308 11 12 13 14 15 11 H 0.000000 12 H 2.466008 0.000000 13 H 4.288225 2.481060 0.000000 14 H 4.947136 4.292233 2.486656 0.000000 15 H 4.286597 4.949174 4.293637 2.467683 0.000000 16 C 3.947163 6.387658 7.727436 7.278991 5.266628 17 H 3.798571 6.233405 7.802406 7.618184 5.792377 18 H 4.649618 7.009318 8.102804 7.361203 5.161391 19 H 4.654897 7.097522 8.516762 8.096870 6.070374 20 H 2.453030 4.738434 6.180910 6.106301 4.568932 21 Cl 4.094276 5.514242 5.947367 5.153852 3.609157 22 Cl 5.408026 7.368193 7.780044 6.430102 4.043919 16 17 18 19 20 16 C 0.000000 17 H 1.093989 0.000000 18 H 1.090057 1.768394 0.000000 19 H 1.089654 1.763497 1.761842 0.000000 20 H 2.199644 2.596919 3.086594 2.538528 0.000000 21 Cl 4.125394 4.953244 4.506274 4.310550 2.746854 22 Cl 3.140899 4.176480 2.729201 3.383074 3.676145 21 22 21 Cl 0.000000 22 Cl 3.052780 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416123 -0.180656 0.163556 2 6 0 -1.274371 1.286671 0.320485 3 6 0 -0.339411 0.601689 -0.633814 4 1 0 -0.658496 0.605746 -1.674473 5 6 0 1.093879 0.341258 -0.414751 6 6 0 1.698336 -0.789564 -0.997623 7 6 0 3.054687 -1.034387 -0.827264 8 6 0 3.841820 -0.158696 -0.075154 9 6 0 3.256782 0.965544 0.502318 10 6 0 1.894198 1.209244 0.340839 11 1 0 1.444944 2.083497 0.793949 12 1 0 3.855809 1.653552 1.083902 13 1 0 4.896954 -0.352711 0.060875 14 1 0 3.497566 -1.912652 -1.277690 15 1 0 1.089127 -1.468092 -1.579767 16 6 0 -2.397883 2.191376 -0.101111 17 1 0 -2.035462 3.216478 -0.222056 18 1 0 -2.816406 1.865005 -1.053237 19 1 0 -3.205378 2.209164 0.630314 20 1 0 -0.873657 1.473651 1.313116 21 17 0 -0.804250 -1.266861 1.486280 22 17 0 -2.823191 -0.848934 -0.765093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2943924 0.4414495 0.4040695 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.6345437692 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.74D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999678 0.020740 -0.006005 -0.013320 Ang= 2.91 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. 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) = -1307.60951162 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013495334 -0.005983766 -0.014453909 2 6 -0.020635064 -0.005147554 0.001066526 3 6 -0.011443446 0.013934495 -0.022762154 4 1 0.002399847 -0.001487797 0.006736896 5 6 0.010850155 -0.013699470 0.003626466 6 6 -0.003661676 0.000819756 0.008738202 7 6 -0.001421878 -0.000930814 0.002838183 8 6 -0.002874437 0.004346486 0.000081933 9 6 -0.000629722 0.001332146 -0.003108366 10 6 0.001860957 0.003579967 -0.005547652 11 1 -0.000144795 -0.000308603 0.001141521 12 1 0.000238279 -0.001039832 0.000667283 13 1 0.001007853 -0.000762690 -0.000191420 14 1 0.000849692 -0.000540131 -0.000782829 15 1 0.000478872 0.000422971 -0.001610510 16 6 0.007141949 0.003574864 0.008637397 17 1 -0.000150066 0.000483808 -0.000300800 18 1 -0.000295366 0.000466299 0.001677712 19 1 -0.001333972 -0.002009584 -0.001406888 20 1 0.004663565 0.000810329 0.007303341 21 17 -0.000615521 0.017300240 0.004734131 22 17 0.000219440 -0.015161118 0.002914937 ------------------------------------------------------------------- Cartesian Forces: Max 0.022762154 RMS 0.006829108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010623497 RMS 0.003047642 Search for a local minimum. Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.29D-02 DEPred=-1.49D-02 R= 2.20D+00 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 1.4270D+00 3.1040D+00 Trust test= 2.20D+00 RLast= 1.03D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.00838 0.01727 0.01904 0.02008 Eigenvalues --- 0.02597 0.02822 0.02833 0.02837 0.02848 Eigenvalues --- 0.02856 0.02861 0.02861 0.02863 0.03674 Eigenvalues --- 0.03986 0.04504 0.05495 0.05663 0.08365 Eigenvalues --- 0.10008 0.10905 0.14270 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16048 0.18387 0.22000 0.22000 0.22968 Eigenvalues --- 0.23471 0.23543 0.23911 0.24986 0.25736 Eigenvalues --- 0.30003 0.32183 0.32195 0.32284 0.33125 Eigenvalues --- 0.33256 0.33262 0.33269 0.33362 0.33509 Eigenvalues --- 0.34534 0.34600 0.50403 0.50615 0.56205 Eigenvalues --- 0.56566 0.56847 0.58791 1.10199 9.83573 RFO step: Lambda=-7.64377803D-03 EMin= 4.50697489D-03 Quartic linear search produced a step of -0.14668. Iteration 1 RMS(Cart)= 0.06770023 RMS(Int)= 0.00222745 Iteration 2 RMS(Cart)= 0.00351563 RMS(Int)= 0.00107349 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00107348 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80149 0.00991 0.04322 0.01378 0.05701 2.85850 R2 2.93192 -0.00671 0.03396 -0.06451 -0.02980 2.90212 R3 3.43485 -0.00745 -0.03818 0.00166 -0.03535 3.39950 R4 3.42704 -0.00532 -0.03808 0.00190 -0.03502 3.39202 R5 2.83713 0.00578 -0.00601 0.02822 0.02145 2.85858 R6 2.83995 0.00464 -0.00044 0.01441 0.01397 2.85392 R7 2.05351 -0.00007 -0.00171 0.00155 -0.00016 2.05335 R8 2.05694 -0.00122 -0.00146 -0.00152 -0.00298 2.05396 R9 2.78383 0.00894 0.00292 0.02074 0.02366 2.80749 R10 2.66167 -0.00765 0.01356 -0.02647 -0.01292 2.64876 R11 2.64887 -0.00581 0.01339 -0.02322 -0.00983 2.63904 R12 2.62437 -0.00151 0.01335 -0.01604 -0.00269 2.62169 R13 2.04442 0.00148 -0.00220 0.00646 0.00426 2.04868 R14 2.64027 -0.00415 0.01234 -0.01930 -0.00697 2.63330 R15 2.04438 0.00119 -0.00253 0.00609 0.00356 2.04794 R16 2.63185 -0.00342 0.01332 -0.01875 -0.00543 2.62642 R17 2.04357 0.00121 -0.00246 0.00609 0.00363 2.04720 R18 2.63351 -0.00206 0.01253 -0.01629 -0.00377 2.62974 R19 2.04443 0.00119 -0.00251 0.00604 0.00353 2.04795 R20 2.04532 0.00096 -0.00245 0.00535 0.00290 2.04823 R21 2.06734 -0.00033 -0.00227 0.00211 -0.00015 2.06719 R22 2.05991 -0.00050 -0.00291 0.00256 -0.00035 2.05956 R23 2.05915 0.00110 -0.00179 0.00566 0.00386 2.06301 R24 5.76892 -0.01062 -0.08863 0.00525 -0.08476 5.68415 A1 2.07403 -0.00306 0.00911 -0.04082 -0.03163 2.04239 A2 2.08647 0.00086 0.00359 0.00036 0.00273 2.08921 A3 2.02831 0.00379 0.00662 0.04077 0.04714 2.07544 A4 2.05002 -0.00247 0.01418 -0.00791 0.00697 2.05699 A5 2.08824 0.00730 -0.00390 0.06286 0.05732 2.14557 A6 1.87786 0.00242 0.01714 0.04713 0.06165 1.93951 A7 2.16749 -0.00045 -0.01027 -0.01973 -0.02951 2.13798 A8 2.01472 0.00356 -0.00305 -0.01230 -0.01628 1.99844 A9 2.01346 -0.00456 0.00074 -0.01234 -0.01754 1.99593 A10 1.86481 0.00399 0.01692 0.04238 0.05839 1.92320 A11 2.10556 -0.00245 -0.00505 0.03722 0.03231 2.13787 A12 2.00804 0.00282 -0.00419 -0.01372 -0.02005 1.98799 A13 2.20438 -0.00450 -0.00618 -0.02376 -0.03189 2.17249 A14 2.01313 -0.00035 -0.00131 -0.00467 -0.01101 2.00211 A15 2.09202 -0.00126 -0.00111 -0.00303 -0.00413 2.08788 A16 2.12492 0.00024 0.00221 -0.00037 0.00185 2.12677 A17 2.06598 0.00101 -0.00109 0.00331 0.00220 2.06819 A18 2.10587 0.00031 0.00095 -0.00016 0.00078 2.10665 A19 2.07665 0.00076 0.00056 0.00431 0.00487 2.08152 A20 2.10066 -0.00107 -0.00151 -0.00415 -0.00566 2.09500 A21 2.10107 -0.00058 -0.00047 -0.00153 -0.00199 2.09908 A22 2.08503 0.00074 0.00056 0.00301 0.00357 2.08860 A23 2.09707 -0.00017 -0.00009 -0.00148 -0.00157 2.09550 A24 2.08574 -0.00013 -0.00005 0.00085 0.00080 2.08654 A25 2.10012 -0.00021 -0.00007 -0.00179 -0.00185 2.09827 A26 2.09732 0.00034 0.00012 0.00094 0.00106 2.09838 A27 2.09883 -0.00061 0.00033 -0.00172 -0.00141 2.09743 A28 2.09863 -0.00012 -0.00051 -0.00121 -0.00172 2.09691 A29 2.08571 0.00073 0.00018 0.00296 0.00314 2.08885 A30 2.10880 0.00000 0.00033 -0.00065 -0.00033 2.10847 A31 2.08157 0.00068 0.00053 0.00402 0.00455 2.08612 A32 2.09276 -0.00068 -0.00087 -0.00331 -0.00418 2.08858 A33 1.92564 0.00089 -0.00122 0.00498 0.00368 1.92931 A34 1.93032 0.00284 0.00089 0.01694 0.01785 1.94817 A35 1.95577 -0.00425 0.00189 -0.02601 -0.02408 1.93169 A36 1.88724 -0.00138 -0.00007 -0.00377 -0.00394 1.88330 A37 1.88012 0.00127 -0.00162 0.00489 0.00322 1.88334 A38 1.88249 0.00066 0.00002 0.00323 0.00338 1.88587 D1 -2.43085 0.00181 -0.01237 0.02257 0.00717 -2.42368 D2 -0.08809 0.00481 0.00559 0.11842 0.12520 0.03712 D3 0.16506 -0.00244 -0.01881 -0.05551 -0.07532 0.08974 D4 2.50782 0.00056 -0.00086 0.04034 0.04271 2.55053 D5 2.46340 0.00327 0.00805 0.09911 0.10916 2.57256 D6 0.11838 0.00177 -0.00478 0.02129 0.01651 0.13489 D7 0.00526 0.00125 0.00193 0.04992 0.05231 0.05757 D8 -2.33975 -0.00025 -0.01090 -0.02789 -0.04034 -2.38009 D9 -0.24201 -0.00082 0.02534 0.00125 0.02592 -0.21609 D10 2.52230 -0.00710 -0.00285 -0.13217 -0.13421 2.38809 D11 -2.92454 0.00383 0.04965 0.11391 0.16259 -2.76195 D12 -0.16024 -0.00245 0.02146 -0.01952 0.00247 -0.15777 D13 -2.82943 0.00301 0.00546 0.03499 0.04093 -2.78850 D14 -0.74219 0.00369 0.00514 0.04434 0.05003 -0.69216 D15 1.35889 0.00362 0.00710 0.04262 0.05016 1.40905 D16 -1.51366 -0.00100 0.00587 0.01583 0.02047 -1.49320 D17 0.57357 -0.00033 0.00556 0.02517 0.02957 0.60314 D18 2.67466 -0.00040 0.00751 0.02345 0.02970 2.70435 D19 1.16917 -0.00374 -0.01971 -0.09674 -0.11573 1.05343 D20 -3.02678 -0.00307 -0.02003 -0.08740 -0.10663 -3.13341 D21 -0.92570 -0.00314 -0.01807 -0.08912 -0.10650 -1.03220 D22 1.37097 0.00067 -0.00394 0.04842 0.04519 1.41616 D23 -1.79585 0.00056 -0.00302 0.04402 0.04169 -1.75416 D24 2.60815 0.00309 0.00455 0.07824 0.08166 2.68982 D25 -0.55866 0.00298 0.00547 0.07384 0.07817 -0.48049 D26 -0.91167 -0.00262 -0.02455 -0.05722 -0.08133 -0.99300 D27 2.20469 -0.00273 -0.02363 -0.06162 -0.08482 2.11987 D28 3.11571 0.00014 0.00257 0.00135 0.00393 3.11964 D29 -0.02831 -0.00001 0.00273 -0.00262 0.00012 -0.02820 D30 -0.00151 0.00026 0.00165 0.00565 0.00731 0.00580 D31 3.13766 0.00010 0.00181 0.00169 0.00349 3.14115 D32 -3.10757 -0.00033 -0.00313 -0.00600 -0.00913 -3.11671 D33 0.02319 -0.00007 -0.00319 0.00043 -0.00275 0.02044 D34 0.00915 -0.00047 -0.00223 -0.01043 -0.01267 -0.00352 D35 3.13992 -0.00020 -0.00229 -0.00400 -0.00629 3.13363 D36 -0.00205 -0.00003 -0.00053 -0.00056 -0.00108 -0.00313 D37 3.13399 -0.00001 0.00041 -0.00051 -0.00009 3.13389 D38 -3.14119 0.00012 -0.00070 0.00345 0.00275 -3.13843 D39 -0.00515 0.00014 0.00024 0.00350 0.00374 -0.00141 D40 -0.00194 0.00000 -0.00005 0.00006 0.00001 -0.00193 D41 3.13648 0.00010 0.00094 0.00186 0.00279 3.13927 D42 -3.13794 -0.00002 -0.00099 -0.00001 -0.00099 -3.13893 D43 0.00048 0.00007 -0.00000 0.00179 0.00179 0.00227 D44 0.00955 -0.00022 -0.00053 -0.00482 -0.00535 0.00420 D45 -3.13752 0.00004 0.00055 0.00087 0.00141 -3.13611 D46 -3.12887 -0.00031 -0.00152 -0.00661 -0.00813 -3.13700 D47 0.00724 -0.00005 -0.00044 -0.00092 -0.00137 0.00587 D48 -0.01330 0.00045 0.00170 0.01016 0.01185 -0.00145 D49 3.13919 0.00018 0.00176 0.00365 0.00541 -3.13859 D50 3.13373 0.00020 0.00063 0.00453 0.00514 3.13887 D51 0.00303 -0.00007 0.00068 -0.00199 -0.00130 0.00173 Item Value Threshold Converged? Maximum Force 0.010623 0.000450 NO RMS Force 0.003048 0.000300 NO Maximum Displacement 0.258572 0.001800 NO RMS Displacement 0.068798 0.001200 NO Predicted change in Energy=-5.270030D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007819 0.054869 0.107660 2 6 0 0.040337 0.089518 1.619151 3 6 0 1.334672 -0.041206 0.847235 4 1 0 1.884797 0.891012 0.748737 5 6 0 2.176270 -1.265143 0.817714 6 6 0 3.010032 -1.506368 -0.282880 7 6 0 3.824516 -2.628772 -0.321962 8 6 0 3.826606 -3.532375 0.738837 9 6 0 3.008543 -3.300634 1.838257 10 6 0 2.189611 -2.176149 1.876093 11 1 0 1.556990 -2.001991 2.738789 12 1 0 3.006326 -3.994389 2.670826 13 1 0 4.461318 -4.409706 0.706576 14 1 0 4.457278 -2.802596 -1.184432 15 1 0 3.009232 -0.807388 -1.111574 16 6 0 -0.303879 1.320469 2.423553 17 1 0 0.125565 1.255394 3.427534 18 1 0 0.077905 2.226837 1.953916 19 1 0 -1.385784 1.423123 2.527238 20 1 0 -0.326844 -0.840681 2.044096 21 17 0 -0.688806 -1.425459 -0.654613 22 17 0 -0.356296 1.560203 -0.805842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512655 0.000000 3 C 1.535736 1.512695 0.000000 4 H 2.166128 2.191356 1.086908 0.000000 5 C 2.648934 2.653228 1.485658 2.176860 0.000000 6 C 3.420147 3.870873 2.496135 2.842151 1.401662 7 C 4.698222 5.047477 3.776485 4.159061 2.423852 8 C 5.288621 5.313087 4.290657 4.830846 2.805382 9 C 4.832474 4.511251 3.795766 4.474344 2.424336 10 C 3.596316 3.133471 2.519414 3.281968 1.396522 11 H 3.688107 2.815712 2.733510 3.526646 2.148716 12 H 5.661393 5.155716 4.663428 5.368370 3.401734 13 H 6.345416 6.373451 5.373964 5.893882 3.888710 14 H 5.456345 5.977773 4.637199 4.898729 3.402256 15 H 3.366394 4.132267 2.688516 2.758564 2.150702 16 C 2.655703 1.510228 2.650243 2.789220 3.926226 17 H 3.532791 2.153318 3.130663 3.225465 4.167692 18 H 2.851921 2.163703 2.819260 2.549851 4.229423 19 H 3.102461 2.153357 3.516753 3.760706 4.778857 20 H 2.157214 1.086587 2.198243 3.093230 2.819532 21 Cl 1.798937 2.827862 2.875094 3.736156 3.225230 22 Cl 1.794980 2.863708 2.855968 2.808386 4.127034 6 7 8 9 10 6 C 0.000000 7 C 1.387337 0.000000 8 C 2.411515 1.393483 0.000000 9 C 2.778240 2.404944 1.389840 0.000000 10 C 2.404758 2.776549 2.410903 1.391599 0.000000 11 H 3.389315 3.860405 3.390139 2.145796 1.083875 12 H 3.861948 3.389855 2.149162 1.083730 2.145838 13 H 3.393321 2.152935 1.083333 2.149721 3.393700 14 H 2.141851 1.083724 2.151578 3.388735 3.860254 15 H 1.084115 2.146069 3.393769 3.862354 3.386951 16 C 5.128138 6.338612 6.591606 5.715707 4.329381 17 H 5.451115 6.544288 6.621897 5.620921 4.294501 18 H 5.247613 6.541685 6.978373 6.257391 4.883814 19 H 5.983467 7.189090 7.411096 6.488350 5.114899 20 H 4.122220 5.101891 5.118600 4.149523 2.853812 21 Cl 3.718350 4.682808 5.173948 4.837465 3.905546 22 Cl 4.583614 5.938084 6.768830 6.476198 5.256876 11 12 13 14 15 11 H 0.000000 12 H 2.464720 0.000000 13 H 4.285103 2.479469 0.000000 14 H 4.944118 4.288198 2.481679 0.000000 15 H 4.285018 4.946062 4.288463 2.466374 0.000000 16 C 3.821118 6.266284 7.647877 7.258501 5.291654 17 H 3.624072 6.035860 7.635163 7.516731 5.759696 18 H 4.548263 6.913267 8.050706 7.370436 5.215019 19 H 4.520628 6.975721 8.457263 8.110152 6.126361 20 H 2.319497 4.631272 6.119918 6.095927 4.592250 21 Cl 4.109886 5.595707 6.105926 5.353447 3.777076 22 Cl 5.377202 7.365320 7.818991 6.507522 4.126226 16 17 18 19 20 16 C 0.000000 17 H 1.093908 0.000000 18 H 1.089873 1.765651 0.000000 19 H 1.091699 1.767157 1.765515 0.000000 20 H 2.194330 2.551882 3.095419 2.545503 0.000000 21 Cl 4.142873 4.951171 4.553189 4.327167 2.784962 22 Cl 3.238706 4.271601 2.872141 3.491140 3.726561 21 22 21 Cl 0.000000 22 Cl 3.007925 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424692 -0.208345 0.132447 2 6 0 -1.235129 1.278677 0.334819 3 6 0 -0.328198 0.548766 -0.631076 4 1 0 -0.610141 0.666088 -1.674203 5 6 0 1.118920 0.301952 -0.402797 6 6 0 1.741645 -0.790483 -1.022035 7 6 0 3.097208 -1.026858 -0.845177 8 6 0 3.860706 -0.175252 -0.049166 9 6 0 3.255513 0.914713 0.565141 10 6 0 1.895221 1.150120 0.389820 11 1 0 1.432258 2.004189 0.870463 12 1 0 3.841183 1.586116 1.182133 13 1 0 4.918728 -0.361768 0.090157 14 1 0 3.560062 -1.880632 -1.326108 15 1 0 1.150648 -1.457144 -1.639766 16 6 0 -2.246265 2.304522 -0.119090 17 1 0 -1.779872 3.290036 -0.207831 18 1 0 -2.672234 2.046888 -1.088624 19 1 0 -3.064253 2.383745 0.599538 20 1 0 -0.787492 1.488295 1.302472 21 17 0 -0.951539 -1.285258 1.493534 22 17 0 -2.836606 -0.806076 -0.800919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2683632 0.4366199 0.4009139 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 853.1059578972 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.78D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999900 -0.007131 0.007277 0.009843 Ang= -1.62 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. 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) = -1307.61488592 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005550028 -0.002885152 0.008306649 2 6 -0.004638276 -0.000304346 -0.003651456 3 6 -0.008510954 0.004149924 -0.009878410 4 1 0.001007878 -0.000748120 0.000781446 5 6 0.004437716 -0.005119904 0.000688899 6 6 -0.002146705 0.001524637 0.002563785 7 6 0.000506963 -0.001059488 -0.000006709 8 6 -0.000384069 0.000770050 -0.000268159 9 6 0.000110045 -0.000182727 -0.000089100 10 6 -0.000468944 0.001794278 -0.001442541 11 1 0.000359481 -0.000351440 0.000087124 12 1 0.000007325 -0.000033258 -0.000114545 13 1 0.000086613 0.000043657 -0.000026862 14 1 0.000058757 -0.000071845 0.000127149 15 1 0.000189084 -0.000161244 -0.000244921 16 6 0.000847860 -0.000003155 0.000399452 17 1 0.000009848 -0.000736823 -0.000805608 18 1 -0.000172960 0.000152465 -0.000075127 19 1 -0.000329654 0.000197573 0.000006952 20 1 0.000428413 0.001128297 0.000173021 21 17 0.002956371 0.010127105 0.001497901 22 17 0.000095179 -0.008230484 0.001971059 ------------------------------------------------------------------- Cartesian Forces: Max 0.010127105 RMS 0.002988662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008049294 RMS 0.001460576 Search for a local minimum. Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.37D-03 DEPred=-5.27D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-01 DXNew= 2.4000D+00 1.3259D+00 Trust test= 1.02D+00 RLast= 4.42D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.00840 0.01883 0.01928 0.02010 Eigenvalues --- 0.02546 0.02820 0.02833 0.02837 0.02848 Eigenvalues --- 0.02856 0.02860 0.02861 0.02863 0.03841 Eigenvalues --- 0.04157 0.04391 0.05530 0.05646 0.08045 Eigenvalues --- 0.08819 0.10682 0.14326 0.15913 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16145 0.17450 0.21867 0.22002 0.22027 Eigenvalues --- 0.23472 0.23665 0.24010 0.24996 0.28126 Eigenvalues --- 0.30456 0.32161 0.32205 0.32277 0.32726 Eigenvalues --- 0.33256 0.33262 0.33269 0.33361 0.33511 Eigenvalues --- 0.34554 0.34603 0.50369 0.50459 0.56109 Eigenvalues --- 0.56323 0.56838 0.58325 1.10196 9.83545 RFO step: Lambda=-1.23840905D-03 EMin= 4.51479663D-03 Quartic linear search produced a step of 0.17727. Iteration 1 RMS(Cart)= 0.01376304 RMS(Int)= 0.00036560 Iteration 2 RMS(Cart)= 0.00025565 RMS(Int)= 0.00032948 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00032948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85850 -0.00637 0.01011 -0.02169 -0.01131 2.84719 R2 2.90212 -0.00805 -0.00528 -0.03729 -0.04235 2.85977 R3 3.39950 -0.00536 -0.00627 -0.02042 -0.02650 3.37299 R4 3.39202 -0.00320 -0.00621 -0.02010 -0.02612 3.36590 R5 2.85858 0.00241 0.00380 0.01531 0.01862 2.87720 R6 2.85392 -0.00065 0.00248 -0.00324 -0.00077 2.85315 R7 2.05335 -0.00104 -0.00003 -0.00395 -0.00398 2.04937 R8 2.05396 -0.00020 -0.00053 -0.00088 -0.00140 2.05255 R9 2.80749 0.00388 0.00419 0.01332 0.01752 2.82501 R10 2.64876 -0.00245 -0.00229 -0.00185 -0.00414 2.64462 R11 2.63904 -0.00175 -0.00174 -0.00051 -0.00226 2.63679 R12 2.62169 0.00061 -0.00048 0.00429 0.00382 2.62551 R13 2.04868 0.00008 0.00075 -0.00040 0.00036 2.04904 R14 2.63330 -0.00099 -0.00123 0.00098 -0.00025 2.63305 R15 2.04794 -0.00006 0.00063 -0.00092 -0.00029 2.04766 R16 2.62642 -0.00042 -0.00096 0.00240 0.00143 2.62785 R17 2.04720 0.00002 0.00064 -0.00065 -0.00000 2.04720 R18 2.62974 0.00006 -0.00067 0.00295 0.00228 2.63202 R19 2.04795 -0.00007 0.00063 -0.00095 -0.00033 2.04762 R20 2.04823 -0.00020 0.00051 -0.00136 -0.00085 2.04738 R21 2.06719 -0.00069 -0.00003 -0.00292 -0.00294 2.06424 R22 2.05956 0.00010 -0.00006 -0.00013 -0.00019 2.05937 R23 2.06301 0.00035 0.00068 0.00081 0.00150 2.06451 R24 5.68415 -0.00565 -0.01503 -0.04748 -0.06272 5.62143 A1 2.04239 -0.00031 -0.00561 0.01172 0.00613 2.04852 A2 2.08921 -0.00130 0.00048 -0.00286 -0.00254 2.08666 A3 2.07544 -0.00085 0.00836 -0.00725 0.00093 2.07637 A4 2.05699 -0.00126 0.00124 -0.00076 0.00053 2.05751 A5 2.14557 0.00142 0.01016 -0.00018 0.00956 2.15512 A6 1.93951 0.00045 0.01093 0.00602 0.01639 1.95590 A7 2.13798 0.00106 -0.00523 -0.00323 -0.00825 2.12973 A8 1.99844 0.00035 -0.00289 0.00627 0.00310 2.00154 A9 1.99593 -0.00107 -0.00311 0.00021 -0.00447 1.99146 A10 1.92320 0.00094 0.01035 0.01436 0.02460 1.94779 A11 2.13787 0.00095 0.00573 0.00741 0.01320 2.15107 A12 1.98799 0.00017 -0.00355 0.00137 -0.00315 1.98485 A13 2.17249 0.00096 -0.00565 -0.00415 -0.01021 2.16229 A14 2.00211 -0.00128 -0.00195 -0.00791 -0.01171 1.99041 A15 2.08788 -0.00091 -0.00073 -0.00400 -0.00473 2.08315 A16 2.12677 0.00040 0.00033 0.00277 0.00310 2.12987 A17 2.06819 0.00050 0.00039 0.00119 0.00157 2.06976 A18 2.10665 0.00022 0.00014 0.00104 0.00117 2.10782 A19 2.08152 0.00023 0.00086 0.00199 0.00285 2.08437 A20 2.09500 -0.00045 -0.00100 -0.00303 -0.00403 2.09097 A21 2.09908 -0.00041 -0.00035 -0.00180 -0.00215 2.09693 A22 2.08860 0.00034 0.00063 0.00186 0.00249 2.09109 A23 2.09550 0.00007 -0.00028 -0.00005 -0.00033 2.09516 A24 2.08654 -0.00008 0.00014 0.00035 0.00049 2.08703 A25 2.09827 -0.00003 -0.00033 -0.00060 -0.00093 2.09734 A26 2.09838 0.00011 0.00019 0.00024 0.00043 2.09881 A27 2.09743 -0.00013 -0.00025 -0.00001 -0.00026 2.09717 A28 2.09691 -0.00002 -0.00030 -0.00054 -0.00085 2.09606 A29 2.08885 0.00014 0.00056 0.00055 0.00110 2.08995 A30 2.10847 -0.00011 -0.00006 -0.00078 -0.00084 2.10763 A31 2.08612 0.00052 0.00081 0.00380 0.00461 2.09074 A32 2.08858 -0.00041 -0.00074 -0.00303 -0.00377 2.08481 A33 1.92931 -0.00128 0.00065 -0.01077 -0.01013 1.91918 A34 1.94817 0.00032 0.00316 0.00199 0.00515 1.95332 A35 1.93169 0.00034 -0.00427 0.00496 0.00069 1.93238 A36 1.88330 0.00048 -0.00070 0.00317 0.00247 1.88576 A37 1.88334 0.00040 0.00057 0.00144 0.00199 1.88533 A38 1.88587 -0.00023 0.00060 -0.00062 -0.00001 1.88586 D1 -2.42368 0.00006 0.00127 -0.01851 -0.01789 -2.44157 D2 0.03712 0.00077 0.02219 -0.00930 0.01338 0.05050 D3 0.08974 -0.00096 -0.01335 -0.01833 -0.03210 0.05763 D4 2.55053 -0.00025 0.00757 -0.00912 -0.00082 2.54971 D5 2.57256 -0.00099 0.01935 -0.01846 0.00147 2.57403 D6 0.13489 -0.00131 0.00293 -0.03456 -0.03194 0.10295 D7 0.05757 0.00087 0.00927 0.00962 0.01925 0.07682 D8 -2.38009 0.00055 -0.00715 -0.00649 -0.01416 -2.39426 D9 -0.21609 0.00030 0.00459 0.02076 0.02509 -0.19100 D10 2.38809 -0.00042 -0.02379 -0.00337 -0.02690 2.36119 D11 -2.76195 0.00009 0.02882 0.01465 0.04310 -2.71885 D12 -0.15777 -0.00064 0.00044 -0.00948 -0.00889 -0.16666 D13 -2.78850 0.00106 0.00725 0.01478 0.02220 -2.76631 D14 -0.69216 0.00102 0.00887 0.01282 0.02186 -0.67030 D15 1.40905 0.00117 0.00889 0.01674 0.02578 1.43484 D16 -1.49320 -0.00088 0.00363 -0.00465 -0.00140 -1.49460 D17 0.60314 -0.00093 0.00524 -0.00661 -0.00174 0.60140 D18 2.70435 -0.00077 0.00526 -0.00269 0.00219 2.70654 D19 1.05343 -0.00023 -0.02052 0.00331 -0.01697 1.03646 D20 -3.13341 -0.00027 -0.01890 0.00136 -0.01731 3.13246 D21 -1.03220 -0.00012 -0.01888 0.00528 -0.01339 -1.04559 D22 1.41616 0.00076 0.00801 0.01329 0.02157 1.43773 D23 -1.75416 0.00073 0.00739 0.01183 0.01950 -1.73466 D24 2.68982 -0.00009 0.01448 0.01000 0.02391 2.71373 D25 -0.48049 -0.00012 0.01386 0.00854 0.02184 -0.45865 D26 -0.99300 -0.00042 -0.01442 -0.01179 -0.02591 -1.01891 D27 2.11987 -0.00046 -0.01504 -0.01325 -0.02799 2.09189 D28 3.11964 0.00001 0.00070 0.00035 0.00105 3.12069 D29 -0.02820 -0.00003 0.00002 -0.00065 -0.00063 -0.02882 D30 0.00580 0.00005 0.00130 0.00173 0.00302 0.00883 D31 3.14115 0.00001 0.00062 0.00073 0.00135 -3.14069 D32 -3.11671 -0.00000 -0.00162 -0.00033 -0.00194 -3.11865 D33 0.02044 -0.00002 -0.00049 -0.00164 -0.00213 0.01831 D34 -0.00352 -0.00006 -0.00225 -0.00186 -0.00411 -0.00762 D35 3.13363 -0.00008 -0.00112 -0.00317 -0.00429 3.12934 D36 -0.00313 -0.00002 -0.00019 -0.00110 -0.00129 -0.00442 D37 3.13389 0.00002 -0.00002 0.00092 0.00091 3.13480 D38 -3.13843 0.00001 0.00049 -0.00012 0.00037 -3.13806 D39 -0.00141 0.00006 0.00066 0.00191 0.00257 0.00116 D40 -0.00193 0.00002 0.00000 0.00058 0.00058 -0.00135 D41 3.13927 0.00004 0.00050 0.00174 0.00223 3.14150 D42 -3.13893 -0.00003 -0.00018 -0.00146 -0.00163 -3.14056 D43 0.00227 -0.00000 0.00032 -0.00030 0.00002 0.00229 D44 0.00420 -0.00003 -0.00095 -0.00071 -0.00166 0.00254 D45 -3.13611 -0.00001 0.00025 -0.00014 0.00011 -3.13600 D46 -3.13700 -0.00006 -0.00144 -0.00187 -0.00331 -3.14031 D47 0.00587 -0.00003 -0.00024 -0.00130 -0.00154 0.00433 D48 -0.00145 0.00005 0.00210 0.00137 0.00347 0.00202 D49 -3.13859 0.00007 0.00096 0.00267 0.00363 -3.13495 D50 3.13887 0.00003 0.00091 0.00080 0.00171 3.14058 D51 0.00173 0.00004 -0.00023 0.00210 0.00187 0.00360 Item Value Threshold Converged? Maximum Force 0.008049 0.000450 NO RMS Force 0.001461 0.000300 NO Maximum Displacement 0.051261 0.001800 NO RMS Displacement 0.013772 0.001200 NO Predicted change in Energy=-7.417531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012719 0.055330 0.107218 2 6 0 0.025345 0.088242 1.613047 3 6 0 1.318758 -0.040144 0.820109 4 1 0 1.879561 0.887063 0.745671 5 6 0 2.169543 -1.269285 0.806328 6 6 0 3.010875 -1.509103 -0.285993 7 6 0 3.832252 -2.629204 -0.318062 8 6 0 3.830887 -3.528608 0.746126 9 6 0 3.003921 -3.296697 1.839794 10 6 0 2.180447 -2.173773 1.868740 11 1 0 1.545305 -2.001004 2.729297 12 1 0 2.999995 -3.987895 2.674254 13 1 0 4.471127 -4.402158 0.721487 14 1 0 4.472943 -2.803035 -1.174466 15 1 0 3.013935 -0.814538 -1.118632 16 6 0 -0.295645 1.318286 2.427616 17 1 0 0.150393 1.234414 3.421218 18 1 0 0.086728 2.226076 1.961446 19 1 0 -1.375507 1.429688 2.550202 20 1 0 -0.331786 -0.837872 2.049937 21 17 0 -0.686628 -1.406038 -0.664898 22 17 0 -0.369162 1.548820 -0.795528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506670 0.000000 3 C 1.513328 1.522548 0.000000 4 H 2.163360 2.197402 1.086165 0.000000 5 C 2.646814 2.662942 1.494929 2.176604 0.000000 6 C 3.426979 3.882172 2.498913 2.843557 1.399471 7 C 4.708650 5.060261 3.783691 4.160369 2.424507 8 C 5.293971 5.321214 4.299494 4.827611 2.805037 9 C 4.830944 4.514548 3.805873 4.468237 2.423766 10 C 3.589128 3.134735 2.528737 3.274224 1.395328 11 H 3.678484 2.814470 2.746141 3.519578 2.150092 12 H 5.658073 5.156511 4.674308 5.360972 3.401418 13 H 6.352276 6.381501 5.382781 5.890048 3.888365 14 H 5.471209 5.992566 4.643359 4.901977 3.403173 15 H 3.379351 4.148344 2.689243 2.767287 2.150642 16 C 2.656944 1.509823 2.652490 2.783237 3.924443 17 H 3.521284 2.144488 3.123354 3.204563 4.145253 18 H 2.856605 2.166907 2.820692 2.546628 4.229653 19 H 3.116764 2.154094 3.523164 3.761148 4.784655 20 H 2.161890 1.084482 2.207519 3.092986 2.826540 21 Cl 1.784912 2.815814 2.844729 3.719320 3.215730 22 Cl 1.781156 2.844320 2.825626 2.805347 4.117363 6 7 8 9 10 6 C 0.000000 7 C 1.389358 0.000000 8 C 2.411658 1.393351 0.000000 9 C 2.777501 2.405831 1.390599 0.000000 10 C 2.402972 2.778125 2.412424 1.392804 0.000000 11 H 3.388486 3.861496 3.389753 2.144201 1.083426 12 H 3.861036 3.390081 2.149187 1.083556 2.147451 13 H 3.393689 2.152252 1.083330 2.150663 3.395453 14 H 2.145061 1.083573 2.151131 3.389320 3.861684 15 H 1.084305 2.145593 3.392773 3.861800 3.386239 16 C 5.127463 6.337267 6.583924 5.703572 4.317158 17 H 5.427030 6.516582 6.586997 5.583411 4.259935 18 H 5.249113 6.542083 6.972240 6.247067 4.873493 19 H 5.993400 7.198770 7.412552 6.482498 5.108242 20 H 4.132857 5.114245 5.125215 4.149328 2.851102 21 Cl 3.718295 4.694327 5.186929 4.844402 3.902417 22 Cl 4.586411 5.944387 6.767377 6.465420 5.239898 11 12 13 14 15 11 H 0.000000 12 H 2.463106 0.000000 13 H 4.284539 2.479747 0.000000 14 H 4.945066 4.287903 2.480289 0.000000 15 H 4.286156 4.945339 4.287245 2.466970 0.000000 16 C 3.807597 6.251210 7.639141 7.259456 5.298880 17 H 3.590607 5.995889 7.597909 7.490376 5.745286 18 H 4.537097 6.899903 8.043255 7.373248 5.225013 19 H 4.509198 6.964956 8.458000 8.123635 6.145249 20 H 2.310385 4.627438 6.126736 6.110978 4.608060 21 Cl 4.105614 5.604205 6.123825 5.369583 3.774905 22 Cl 5.356381 7.351586 7.819455 6.521366 4.139469 16 17 18 19 20 16 C 0.000000 17 H 1.092351 0.000000 18 H 1.089773 1.765895 0.000000 19 H 1.092492 1.767816 1.766068 0.000000 20 H 2.189284 2.531260 3.093665 2.545868 0.000000 21 Cl 4.139861 4.936490 4.548408 4.341977 2.796257 22 Cl 3.232214 4.260251 2.875311 3.495830 3.714076 21 22 21 Cl 0.000000 22 Cl 2.974733 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425472 -0.206559 0.130752 2 6 0 -1.242556 1.274421 0.338818 3 6 0 -0.337990 0.522682 -0.628032 4 1 0 -0.603148 0.661455 -1.672152 5 6 0 1.120400 0.290453 -0.395693 6 6 0 1.749805 -0.794419 -1.016516 7 6 0 3.108868 -1.023344 -0.840852 8 6 0 3.865469 -0.166744 -0.043847 9 6 0 3.251865 0.918382 0.572398 10 6 0 1.888978 1.144749 0.395764 11 1 0 1.423906 1.997198 0.876234 12 1 0 3.833275 1.592832 1.189790 13 1 0 4.925187 -0.344930 0.093455 14 1 0 3.579077 -1.871734 -1.323829 15 1 0 1.165642 -1.466432 -1.635279 16 6 0 -2.233958 2.310553 -0.133535 17 1 0 -1.743410 3.282435 -0.223191 18 1 0 -2.657514 2.055311 -1.104647 19 1 0 -3.056344 2.411449 0.578534 20 1 0 -0.791896 1.498251 1.299499 21 17 0 -0.965887 -1.287059 1.475078 22 17 0 -2.831009 -0.797464 -0.790016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2785219 0.4374070 0.4009310 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 854.8150412216 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.76D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000034 0.001085 0.000327 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. 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) = -1307.61576138 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001371385 -0.002206674 0.005915716 2 6 0.000641569 0.000707963 -0.003015154 3 6 -0.001676206 -0.000657064 -0.000008456 4 1 0.000385040 -0.000068260 -0.000293970 5 6 0.001141579 -0.001010204 -0.000175394 6 6 -0.000446470 -0.000070466 0.000721878 7 6 -0.000355959 -0.000152963 0.000888828 8 6 -0.000598924 0.000870731 -0.000122666 9 6 0.000228298 0.000669250 -0.000738962 10 6 0.000230149 0.000141388 -0.000892506 11 1 -0.000035195 -0.000024559 0.000045215 12 1 -0.000062937 0.000013791 0.000032002 13 1 -0.000010269 -0.000064128 0.000036053 14 1 -0.000019518 0.000084051 -0.000016903 15 1 -0.000002662 -0.000040666 -0.000002710 16 6 -0.000389326 -0.000216451 -0.000580571 17 1 0.000079544 -0.000122733 0.000244681 18 1 -0.000069868 0.000027017 -0.000183534 19 1 0.000083980 0.000266859 0.000127320 20 1 -0.000117274 -0.000326590 -0.000488544 21 17 0.000591818 0.004329889 -0.000355051 22 17 -0.000968755 -0.002150181 -0.001137272 ------------------------------------------------------------------- Cartesian Forces: Max 0.005915716 RMS 0.001164572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003230776 RMS 0.000592172 Search for a local minimum. Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -8.75D-04 DEPred=-7.42D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 2.4000D+00 4.4546D-01 Trust test= 1.18D+00 RLast= 1.48D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.00839 0.01859 0.01926 0.02011 Eigenvalues --- 0.02625 0.02827 0.02833 0.02838 0.02849 Eigenvalues --- 0.02856 0.02860 0.02862 0.02864 0.03919 Eigenvalues --- 0.04185 0.04390 0.05506 0.05701 0.07380 Eigenvalues --- 0.08700 0.10628 0.14783 0.15958 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16030 Eigenvalues --- 0.16158 0.17162 0.21436 0.22001 0.22007 Eigenvalues --- 0.23498 0.23610 0.24004 0.24976 0.26428 Eigenvalues --- 0.30238 0.32188 0.32217 0.32266 0.33182 Eigenvalues --- 0.33257 0.33262 0.33274 0.33376 0.33549 Eigenvalues --- 0.34568 0.34629 0.50324 0.50395 0.55777 Eigenvalues --- 0.56255 0.56832 0.58113 1.11959 9.83453 RFO step: Lambda=-1.03677760D-04 EMin= 4.51495769D-03 Quartic linear search produced a step of 0.20606. Iteration 1 RMS(Cart)= 0.00448180 RMS(Int)= 0.00002728 Iteration 2 RMS(Cart)= 0.00001070 RMS(Int)= 0.00002633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84719 -0.00323 -0.00233 -0.00874 -0.01102 2.83618 R2 2.85977 -0.00129 -0.00873 0.00220 -0.00652 2.85326 R3 3.37299 -0.00118 -0.00546 -0.00389 -0.00936 3.36364 R4 3.36590 0.00140 -0.00538 -0.00361 -0.00900 3.35690 R5 2.87720 -0.00066 0.00384 -0.00328 0.00050 2.87770 R6 2.85315 -0.00019 -0.00016 0.00011 -0.00005 2.85310 R7 2.04937 0.00012 -0.00082 0.00081 -0.00001 2.04937 R8 2.05255 0.00016 -0.00029 0.00042 0.00013 2.05269 R9 2.82501 -0.00030 0.00361 -0.00211 0.00150 2.82651 R10 2.64462 -0.00125 -0.00085 -0.00122 -0.00207 2.64254 R11 2.63679 -0.00129 -0.00047 -0.00144 -0.00190 2.63489 R12 2.62551 -0.00072 0.00079 -0.00072 0.00006 2.62557 R13 2.04904 -0.00002 0.00007 -0.00017 -0.00009 2.04895 R14 2.63305 -0.00100 -0.00005 -0.00102 -0.00107 2.63198 R15 2.04766 -0.00001 -0.00006 -0.00011 -0.00016 2.04749 R16 2.62785 -0.00089 0.00030 -0.00087 -0.00057 2.62728 R17 2.04720 0.00004 -0.00000 0.00006 0.00006 2.04726 R18 2.63202 -0.00091 0.00047 -0.00106 -0.00059 2.63142 R19 2.04762 0.00002 -0.00007 0.00000 -0.00007 2.04756 R20 2.04738 0.00005 -0.00017 0.00018 0.00001 2.04738 R21 2.06424 0.00026 -0.00061 0.00112 0.00051 2.06476 R22 2.05937 0.00008 -0.00004 -0.00008 -0.00012 2.05925 R23 2.06451 -0.00004 0.00031 -0.00040 -0.00009 2.06443 R24 5.62143 -0.00291 -0.01292 -0.01301 -0.02593 5.59550 A1 2.04852 0.00086 0.00126 0.00161 0.00288 2.05140 A2 2.08666 0.00039 -0.00052 0.00151 0.00095 2.08761 A3 2.07637 0.00044 0.00019 0.00144 0.00159 2.07796 A4 2.05751 0.00061 0.00011 0.00141 0.00151 2.05903 A5 2.15512 -0.00030 0.00197 -0.00240 -0.00047 2.15465 A6 1.95590 -0.00024 0.00338 -0.00330 0.00005 1.95595 A7 2.12973 -0.00002 -0.00170 0.00065 -0.00103 2.12869 A8 2.00154 -0.00032 0.00064 -0.00161 -0.00096 2.00058 A9 1.99146 0.00043 -0.00092 0.00269 0.00171 1.99317 A10 1.94779 0.00011 0.00507 -0.00049 0.00457 1.95236 A11 2.15107 0.00058 0.00272 -0.00087 0.00184 2.15291 A12 1.98485 0.00004 -0.00065 0.00272 0.00201 1.98685 A13 2.16229 0.00081 -0.00210 0.00411 0.00199 2.16428 A14 1.99041 -0.00062 -0.00241 -0.00240 -0.00497 1.98543 A15 2.08315 -0.00027 -0.00097 -0.00086 -0.00184 2.08132 A16 2.12987 -0.00006 0.00064 -0.00038 0.00026 2.13013 A17 2.06976 0.00033 0.00032 0.00121 0.00153 2.07129 A18 2.10782 -0.00015 0.00024 -0.00078 -0.00054 2.10728 A19 2.08437 0.00010 0.00059 0.00041 0.00100 2.08537 A20 2.09097 0.00005 -0.00083 0.00038 -0.00045 2.09052 A21 2.09693 -0.00005 -0.00044 0.00006 -0.00038 2.09655 A22 2.09109 -0.00006 0.00051 -0.00071 -0.00020 2.09089 A23 2.09516 0.00011 -0.00007 0.00065 0.00058 2.09574 A24 2.08703 -0.00001 0.00010 0.00007 0.00017 2.08721 A25 2.09734 0.00006 -0.00019 0.00038 0.00019 2.09754 A26 2.09881 -0.00005 0.00009 -0.00046 -0.00037 2.09844 A27 2.09717 0.00003 -0.00005 0.00019 0.00014 2.09731 A28 2.09606 0.00005 -0.00017 0.00038 0.00021 2.09627 A29 2.08995 -0.00008 0.00023 -0.00057 -0.00035 2.08960 A30 2.10763 -0.00016 -0.00017 -0.00075 -0.00092 2.10671 A31 2.09074 0.00011 0.00095 0.00021 0.00116 2.09190 A32 2.08481 0.00005 -0.00078 0.00053 -0.00024 2.08457 A33 1.91918 -0.00014 -0.00209 0.00077 -0.00132 1.91786 A34 1.95332 -0.00020 0.00106 -0.00151 -0.00045 1.95287 A35 1.93238 0.00047 0.00014 0.00238 0.00253 1.93490 A36 1.88576 0.00017 0.00051 0.00042 0.00093 1.88669 A37 1.88533 -0.00013 0.00041 -0.00084 -0.00043 1.88490 A38 1.88586 -0.00017 -0.00000 -0.00128 -0.00129 1.88457 D1 -2.44157 0.00061 -0.00369 0.00436 0.00067 -2.44090 D2 0.05050 0.00060 0.00276 0.00054 0.00335 0.05385 D3 0.05763 -0.00065 -0.00661 0.00222 -0.00444 0.05320 D4 2.54971 -0.00066 -0.00017 -0.00161 -0.00175 2.54795 D5 2.57403 -0.00090 0.00030 -0.00402 -0.00367 2.57036 D6 0.10295 -0.00075 -0.00658 0.00257 -0.00407 0.09888 D7 0.07682 0.00069 0.00397 -0.00143 0.00261 0.07943 D8 -2.39426 0.00084 -0.00292 0.00517 0.00221 -2.39205 D9 -0.19100 0.00007 0.00517 -0.00127 0.00388 -0.18712 D10 2.36119 0.00027 -0.00554 0.00598 0.00044 2.36163 D11 -2.71885 -0.00023 0.00888 -0.00510 0.00377 -2.71508 D12 -0.16666 -0.00003 -0.00183 0.00215 0.00033 -0.16633 D13 -2.76631 -0.00011 0.00457 -0.00196 0.00262 -2.76369 D14 -0.67030 -0.00013 0.00450 -0.00190 0.00261 -0.66769 D15 1.43484 -0.00016 0.00531 -0.00291 0.00241 1.43725 D16 -1.49460 0.00007 -0.00029 0.00149 0.00119 -1.49342 D17 0.60140 0.00005 -0.00036 0.00155 0.00117 0.60258 D18 2.70654 0.00003 0.00045 0.00055 0.00098 2.70752 D19 1.03646 0.00013 -0.00350 0.00393 0.00045 1.03691 D20 3.13246 0.00011 -0.00357 0.00399 0.00044 3.13290 D21 -1.04559 0.00009 -0.00276 0.00299 0.00024 -1.04535 D22 1.43773 0.00023 0.00445 0.00162 0.00609 1.44382 D23 -1.73466 0.00021 0.00402 0.00023 0.00427 -1.73039 D24 2.71373 -0.00026 0.00493 -0.00110 0.00376 2.71750 D25 -0.45865 -0.00029 0.00450 -0.00249 0.00195 -0.45671 D26 -1.01891 0.00013 -0.00534 0.00769 0.00240 -1.01651 D27 2.09189 0.00010 -0.00577 0.00630 0.00058 2.09247 D28 3.12069 -0.00007 0.00022 -0.00264 -0.00242 3.11827 D29 -0.02882 -0.00004 -0.00013 -0.00157 -0.00170 -0.03052 D30 0.00883 -0.00003 0.00062 -0.00127 -0.00064 0.00818 D31 -3.14069 -0.00001 0.00028 -0.00020 0.00008 -3.14061 D32 -3.11865 0.00008 -0.00040 0.00310 0.00270 -3.11595 D33 0.01831 0.00005 -0.00044 0.00197 0.00153 0.01984 D34 -0.00762 0.00005 -0.00085 0.00168 0.00084 -0.00679 D35 3.12934 0.00001 -0.00088 0.00055 -0.00034 3.12900 D36 -0.00442 0.00002 -0.00027 0.00077 0.00050 -0.00392 D37 3.13480 0.00002 0.00019 0.00059 0.00078 3.13558 D38 -3.13806 -0.00001 0.00008 -0.00031 -0.00023 -3.13829 D39 0.00116 -0.00000 0.00053 -0.00049 0.00004 0.00120 D40 -0.00135 -0.00001 0.00012 -0.00065 -0.00053 -0.00187 D41 3.14150 -0.00001 0.00046 -0.00068 -0.00022 3.14128 D42 -3.14056 -0.00001 -0.00034 -0.00046 -0.00080 -3.14136 D43 0.00229 -0.00001 0.00000 -0.00050 -0.00049 0.00180 D44 0.00254 0.00003 -0.00034 0.00106 0.00072 0.00326 D45 -3.13600 -0.00001 0.00002 -0.00031 -0.00029 -3.13629 D46 -3.14031 0.00003 -0.00068 0.00109 0.00041 -3.13990 D47 0.00433 -0.00001 -0.00032 -0.00027 -0.00059 0.00374 D48 0.00202 -0.00005 0.00072 -0.00161 -0.00089 0.00113 D49 -3.13495 -0.00001 0.00075 -0.00048 0.00027 -3.13468 D50 3.14058 -0.00001 0.00035 -0.00024 0.00011 3.14069 D51 0.00360 0.00003 0.00039 0.00089 0.00127 0.00488 Item Value Threshold Converged? Maximum Force 0.003231 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.015496 0.001800 NO RMS Displacement 0.004482 0.001200 NO Predicted change in Energy=-7.953485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013826 0.053724 0.112818 2 6 0 0.023200 0.088640 1.612794 3 6 0 1.316687 -0.043019 0.820004 4 1 0 1.882257 0.881406 0.745986 5 6 0 2.167814 -1.272888 0.806174 6 6 0 3.010355 -1.508531 -0.284717 7 6 0 3.834449 -2.626670 -0.317012 8 6 0 3.832896 -3.527061 0.745597 9 6 0 3.003936 -3.298271 1.838025 10 6 0 2.177814 -2.177687 1.867009 11 1 0 1.541315 -2.007508 2.727083 12 1 0 2.999618 -3.990634 2.671471 13 1 0 4.474894 -4.399368 0.721246 14 1 0 4.477174 -2.797337 -1.172417 15 1 0 3.013793 -0.812865 -1.116370 16 6 0 -0.294719 1.321207 2.424697 17 1 0 0.153174 1.237799 3.417803 18 1 0 0.088637 2.226893 1.955406 19 1 0 -1.373786 1.437052 2.549741 20 1 0 -0.334498 -0.836707 2.050835 21 17 0 -0.689847 -1.400224 -0.660028 22 17 0 -0.370769 1.540620 -0.791233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500840 0.000000 3 C 1.509879 1.522812 0.000000 4 H 2.163582 2.199074 1.086236 0.000000 5 C 2.645787 2.665288 1.495722 2.173970 0.000000 6 C 3.427003 3.882602 2.497328 2.836680 1.398373 7 C 4.709403 5.061884 3.782484 4.153025 2.423210 8 C 5.293364 5.323449 4.298302 4.820745 2.803118 9 C 4.828986 4.517376 3.805240 4.463230 2.421983 10 C 3.586037 3.137390 2.528748 3.271406 1.394322 11 H 3.674442 2.817826 2.747113 3.519490 2.149898 12 H 5.655473 5.159489 4.673741 5.356563 3.399615 13 H 6.352072 6.383937 5.381617 5.882938 3.886478 14 H 5.472610 5.993676 4.641626 4.893569 3.401752 15 H 3.380585 4.147854 2.687448 2.760308 2.150227 16 C 2.651453 1.509795 2.651939 2.784011 3.925941 17 H 3.514662 2.143716 3.121349 3.202397 4.145229 18 H 2.851017 2.166517 2.819529 2.547569 4.229915 19 H 3.114752 2.155842 3.524378 3.763520 4.788186 20 H 2.156758 1.084478 2.207101 3.093306 2.828603 21 Cl 1.779960 2.809070 2.838781 3.714623 3.214371 22 Cl 1.776395 2.835985 2.819841 2.806017 4.112412 6 7 8 9 10 6 C 0.000000 7 C 1.389391 0.000000 8 C 2.410930 1.392783 0.000000 9 C 2.776553 2.405200 1.390295 0.000000 10 C 2.402253 2.777764 2.411986 1.392490 0.000000 11 H 3.387919 3.861132 3.389200 2.143771 1.083429 12 H 3.860052 3.389450 2.149010 1.083521 2.146928 13 H 3.393195 2.151885 1.083362 2.150192 3.394881 14 H 2.144899 1.083486 2.150899 3.388824 3.861235 15 H 1.084255 2.145306 3.391859 3.860802 3.385580 16 C 5.125609 6.336618 6.585005 5.706566 4.320497 17 H 5.423511 6.514196 6.586724 5.585560 4.262590 18 H 5.244806 6.538507 6.970733 6.248215 4.875736 19 H 5.994273 7.201237 7.416663 6.488010 5.113347 20 H 4.134513 5.117693 5.129213 4.153280 2.853722 21 Cl 3.720764 4.700115 5.191765 4.846327 3.900492 22 Cl 4.581035 5.939280 6.761216 6.458832 5.233291 11 12 13 14 15 11 H 0.000000 12 H 2.462220 0.000000 13 H 4.283721 2.479291 0.000000 14 H 4.944613 4.287494 2.480417 0.000000 15 H 4.285732 4.944306 4.286566 2.466324 0.000000 16 C 3.813503 6.255334 7.640415 7.257590 5.295250 17 H 3.596671 5.999647 7.597785 7.486616 5.739956 18 H 4.542677 6.902478 8.041750 7.367865 5.218475 19 H 4.516000 6.971460 8.462520 8.125161 6.144375 20 H 2.312307 4.631282 6.131118 6.114378 4.608992 21 Cl 4.101146 5.605467 6.130035 5.377041 3.777590 22 Cl 5.350124 7.344699 7.813546 6.516573 4.135199 16 17 18 19 20 16 C 0.000000 17 H 1.092623 0.000000 18 H 1.089708 1.766657 0.000000 19 H 1.092447 1.767722 1.765152 0.000000 20 H 2.190421 2.531797 3.094155 2.549315 0.000000 21 Cl 4.132535 4.929357 4.538999 4.338263 2.791523 22 Cl 3.224304 4.252318 2.868110 3.489825 3.705449 21 22 21 Cl 0.000000 22 Cl 2.961012 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424439 -0.203384 0.130503 2 6 0 -1.245417 1.272455 0.336342 3 6 0 -0.336846 0.520144 -0.626718 4 1 0 -0.595389 0.658218 -1.672663 5 6 0 1.122115 0.288652 -0.392137 6 6 0 1.750997 -0.793927 -1.015014 7 6 0 3.110467 -1.021735 -0.840791 8 6 0 3.865957 -0.166034 -0.042760 9 6 0 3.251615 0.917178 0.575429 10 6 0 1.888613 1.142166 0.400409 11 1 0 1.423269 1.993579 0.882457 12 1 0 3.832290 1.591043 1.194089 13 1 0 4.925994 -0.342965 0.093950 14 1 0 3.581086 -1.868438 -1.326127 15 1 0 1.167601 -1.465399 -1.635001 16 6 0 -2.236697 2.305812 -0.142218 17 1 0 -1.745639 3.277590 -0.233509 18 1 0 -2.657074 2.046353 -1.113520 19 1 0 -3.062310 2.410002 0.565558 20 1 0 -0.796908 1.498327 1.297547 21 17 0 -0.972762 -1.282164 1.472323 22 17 0 -2.824362 -0.798206 -0.787091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2832447 0.4377034 0.4013861 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.6979797480 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.75D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000600 0.000520 -0.000070 Ang= 0.09 deg. 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) = -1307.61586230 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001034302 -0.002031176 0.003689698 2 6 0.000813278 0.000560043 -0.000642616 3 6 0.000034247 -0.000911388 0.000904719 4 1 -0.000033352 0.000107639 -0.000348817 5 6 0.000066381 0.000102139 -0.000124608 6 6 0.000127694 -0.000378382 0.000194345 7 6 -0.000372250 0.000068893 0.000575910 8 6 -0.000328012 0.000476286 -0.000002971 9 6 0.000073324 0.000395296 -0.000484686 10 6 0.000313017 -0.000237282 -0.000373821 11 1 -0.000069609 0.000037665 -0.000001654 12 1 -0.000012637 -0.000025102 0.000046863 13 1 0.000003552 -0.000044788 0.000022612 14 1 0.000014445 0.000025714 -0.000058533 15 1 -0.000044612 0.000022098 0.000013772 16 6 -0.000196056 -0.000247851 -0.000069106 17 1 0.000000178 0.000046236 0.000095158 18 1 0.000045599 0.000032481 -0.000126764 19 1 0.000014064 0.000054808 0.000032365 20 1 -0.000135411 -0.000246181 -0.000229578 21 17 -0.000126969 0.002074129 -0.000995936 22 17 -0.001221175 0.000118725 -0.002116354 ------------------------------------------------------------------- Cartesian Forces: Max 0.003689698 RMS 0.000731268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002853157 RMS 0.000441876 Search for a local minimum. Step number 9 out of a maximum of 123 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 6 7 8 9 DE= -1.01D-04 DEPred=-7.95D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-02 DXNew= 2.4000D+00 1.1018D-01 Trust test= 1.27D+00 RLast= 3.67D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00452 0.00833 0.01866 0.01958 0.02013 Eigenvalues --- 0.02680 0.02824 0.02833 0.02837 0.02849 Eigenvalues --- 0.02855 0.02860 0.02862 0.02864 0.03926 Eigenvalues --- 0.04197 0.04316 0.05505 0.05700 0.06192 Eigenvalues --- 0.08597 0.10561 0.14611 0.15984 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16017 Eigenvalues --- 0.16143 0.17904 0.20803 0.22000 0.22010 Eigenvalues --- 0.23291 0.23523 0.24009 0.24193 0.25011 Eigenvalues --- 0.30114 0.32182 0.32229 0.32269 0.32945 Eigenvalues --- 0.33256 0.33263 0.33269 0.33373 0.33543 Eigenvalues --- 0.34584 0.34620 0.50316 0.50389 0.54903 Eigenvalues --- 0.56230 0.56820 0.57389 1.17091 9.81930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-4.90543379D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.49661 -0.49661 Iteration 1 RMS(Cart)= 0.00304339 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83618 -0.00043 -0.00547 0.00203 -0.00343 2.83274 R2 2.85326 0.00017 -0.00324 0.00268 -0.00056 2.85270 R3 3.36364 0.00022 -0.00465 0.00056 -0.00408 3.35955 R4 3.35690 0.00285 -0.00447 0.00081 -0.00365 3.35325 R5 2.87770 -0.00067 0.00025 -0.00152 -0.00128 2.87642 R6 2.85310 -0.00010 -0.00003 -0.00027 -0.00030 2.85280 R7 2.04937 0.00016 -0.00000 0.00041 0.00041 2.04977 R8 2.05269 0.00010 0.00007 0.00016 0.00023 2.05292 R9 2.82651 -0.00049 0.00074 -0.00136 -0.00062 2.82589 R10 2.64254 -0.00041 -0.00103 0.00013 -0.00090 2.64164 R11 2.63489 -0.00047 -0.00094 0.00004 -0.00090 2.63398 R12 2.62557 -0.00055 0.00003 -0.00047 -0.00044 2.62513 R13 2.04895 0.00000 -0.00005 0.00001 -0.00004 2.04891 R14 2.63198 -0.00053 -0.00053 -0.00031 -0.00085 2.63113 R15 2.04749 0.00005 -0.00008 0.00016 0.00008 2.04757 R16 2.62728 -0.00056 -0.00029 -0.00043 -0.00071 2.62656 R17 2.04726 0.00004 0.00003 0.00005 0.00008 2.04734 R18 2.63142 -0.00054 -0.00029 -0.00037 -0.00066 2.63076 R19 2.04756 0.00005 -0.00003 0.00014 0.00011 2.04766 R20 2.04738 0.00005 0.00000 0.00006 0.00007 2.04745 R21 2.06476 0.00008 0.00026 -0.00006 0.00020 2.06496 R22 2.05925 0.00010 -0.00006 0.00023 0.00017 2.05942 R23 2.06443 -0.00000 -0.00004 -0.00000 -0.00005 2.06438 R24 5.59550 -0.00172 -0.01288 -0.00349 -0.01637 5.57913 A1 2.05140 0.00108 0.00143 0.00277 0.00420 2.05560 A2 2.08761 0.00098 0.00047 0.00241 0.00288 2.09049 A3 2.07796 0.00079 0.00079 -0.00084 -0.00006 2.07791 A4 2.05903 0.00105 0.00075 0.00071 0.00145 2.06048 A5 2.15465 -0.00022 -0.00023 -0.00015 -0.00039 2.15427 A6 1.95595 -0.00014 0.00002 -0.00183 -0.00180 1.95414 A7 2.12869 -0.00001 -0.00051 0.00071 0.00019 2.12889 A8 2.00058 -0.00021 -0.00048 0.00006 -0.00041 2.00017 A9 1.99317 0.00023 0.00085 0.00030 0.00114 1.99431 A10 1.95236 -0.00016 0.00227 -0.00382 -0.00155 1.95081 A11 2.15291 0.00010 0.00091 -0.00067 0.00025 2.15316 A12 1.98685 -0.00006 0.00100 0.00147 0.00247 1.98932 A13 2.16428 0.00019 0.00099 0.00087 0.00186 2.16613 A14 1.98543 -0.00003 -0.00247 0.00080 -0.00168 1.98375 A15 2.08132 0.00002 -0.00091 0.00039 -0.00052 2.08079 A16 2.13013 -0.00002 0.00013 -0.00001 0.00011 2.13025 A17 2.07129 0.00000 0.00076 -0.00036 0.00040 2.07168 A18 2.10728 -0.00006 -0.00027 -0.00004 -0.00030 2.10698 A19 2.08537 -0.00002 0.00049 -0.00040 0.00010 2.08546 A20 2.09052 0.00008 -0.00022 0.00044 0.00021 2.09073 A21 2.09655 0.00005 -0.00019 0.00026 0.00007 2.09662 A22 2.09089 -0.00007 -0.00010 -0.00026 -0.00036 2.09053 A23 2.09574 0.00002 0.00029 0.00000 0.00029 2.09603 A24 2.08721 0.00001 0.00009 -0.00008 0.00001 2.08722 A25 2.09754 0.00003 0.00010 0.00017 0.00027 2.09780 A26 2.09844 -0.00004 -0.00018 -0.00009 -0.00028 2.09816 A27 2.09731 0.00001 0.00007 -0.00003 0.00004 2.09734 A28 2.09627 0.00001 0.00010 -0.00001 0.00009 2.09636 A29 2.08960 -0.00002 -0.00017 0.00005 -0.00012 2.08948 A30 2.10671 -0.00001 -0.00046 0.00026 -0.00020 2.10651 A31 2.09190 -0.00005 0.00058 -0.00061 -0.00003 2.09186 A32 2.08457 0.00006 -0.00012 0.00035 0.00023 2.08480 A33 1.91786 0.00011 -0.00065 0.00125 0.00060 1.91846 A34 1.95287 -0.00018 -0.00022 -0.00104 -0.00126 1.95161 A35 1.93490 0.00010 0.00125 -0.00026 0.00100 1.93590 A36 1.88669 0.00003 0.00046 -0.00011 0.00035 1.88705 A37 1.88490 -0.00007 -0.00021 -0.00002 -0.00023 1.88467 A38 1.88457 0.00001 -0.00064 0.00018 -0.00046 1.88411 D1 -2.44090 0.00064 0.00033 -0.00127 -0.00094 -2.44184 D2 0.05385 0.00053 0.00166 -0.00391 -0.00224 0.05161 D3 0.05320 -0.00057 -0.00220 0.00222 0.00001 0.05320 D4 2.54795 -0.00068 -0.00087 -0.00042 -0.00129 2.54666 D5 2.57036 -0.00089 -0.00182 -0.00690 -0.00872 2.56164 D6 0.09888 -0.00074 -0.00202 -0.00146 -0.00349 0.09539 D7 0.07943 0.00069 0.00130 -0.00179 -0.00048 0.07895 D8 -2.39205 0.00084 0.00110 0.00365 0.00475 -2.38730 D9 -0.18712 -0.00005 0.00193 -0.00515 -0.00323 -0.19035 D10 2.36163 0.00011 0.00022 0.00088 0.00111 2.36273 D11 -2.71508 -0.00014 0.00187 -0.00706 -0.00519 -2.72027 D12 -0.16633 0.00001 0.00016 -0.00102 -0.00085 -0.16718 D13 -2.76369 -0.00015 0.00130 -0.00175 -0.00045 -2.76413 D14 -0.66769 -0.00015 0.00130 -0.00171 -0.00042 -0.66811 D15 1.43725 -0.00019 0.00120 -0.00237 -0.00117 1.43608 D16 -1.49342 0.00012 0.00059 -0.00019 0.00040 -1.49302 D17 0.60258 0.00012 0.00058 -0.00016 0.00043 0.60300 D18 2.70752 0.00008 0.00048 -0.00081 -0.00033 2.70719 D19 1.03691 0.00008 0.00022 0.00163 0.00185 1.03876 D20 3.13290 0.00007 0.00022 0.00167 0.00188 3.13478 D21 -1.04535 0.00004 0.00012 0.00101 0.00113 -1.04422 D22 1.44382 -0.00006 0.00302 -0.00016 0.00286 1.44668 D23 -1.73039 -0.00006 0.00212 0.00031 0.00243 -1.72796 D24 2.71750 -0.00001 0.00187 0.00070 0.00256 2.72006 D25 -0.45671 -0.00001 0.00097 0.00117 0.00214 -0.45457 D26 -1.01651 0.00013 0.00119 0.00693 0.00812 -1.00840 D27 2.09247 0.00013 0.00029 0.00740 0.00769 2.10015 D28 3.11827 -0.00002 -0.00120 -0.00017 -0.00137 3.11690 D29 -0.03052 -0.00002 -0.00084 -0.00010 -0.00095 -0.03147 D30 0.00818 -0.00002 -0.00032 -0.00063 -0.00095 0.00723 D31 -3.14061 -0.00001 0.00004 -0.00057 -0.00053 -3.14113 D32 -3.11595 0.00003 0.00134 0.00016 0.00150 -3.11445 D33 0.01984 0.00002 0.00076 0.00038 0.00114 0.02098 D34 -0.00679 0.00003 0.00042 0.00064 0.00106 -0.00573 D35 3.12900 0.00002 -0.00017 0.00086 0.00070 3.12970 D36 -0.00392 0.00001 0.00025 0.00011 0.00036 -0.00356 D37 3.13558 0.00001 0.00038 0.00003 0.00042 3.13599 D38 -3.13829 -0.00000 -0.00011 0.00005 -0.00007 -3.13836 D39 0.00120 -0.00000 0.00002 -0.00003 -0.00001 0.00119 D40 -0.00187 0.00001 -0.00026 0.00041 0.00015 -0.00173 D41 3.14128 -0.00001 -0.00011 -0.00003 -0.00014 3.14114 D42 -3.14136 0.00001 -0.00040 0.00049 0.00009 -3.14127 D43 0.00180 -0.00000 -0.00024 0.00004 -0.00020 0.00160 D44 0.00326 0.00000 0.00036 -0.00040 -0.00004 0.00322 D45 -3.13629 -0.00001 -0.00014 -0.00035 -0.00049 -3.13678 D46 -3.13990 0.00001 0.00020 0.00005 0.00025 -3.13965 D47 0.00374 -0.00000 -0.00029 0.00009 -0.00020 0.00353 D48 0.00113 -0.00002 -0.00044 -0.00013 -0.00057 0.00056 D49 -3.13468 -0.00001 0.00014 -0.00035 -0.00021 -3.13489 D50 3.14069 -0.00001 0.00006 -0.00018 -0.00012 3.14057 D51 0.00488 -0.00000 0.00063 -0.00040 0.00024 0.00511 Item Value Threshold Converged? Maximum Force 0.002853 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.012952 0.001800 NO RMS Displacement 0.003043 0.001200 NO Predicted change in Energy=-2.450071D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015296 0.052246 0.116438 2 6 0 0.023324 0.089224 1.614507 3 6 0 1.315823 -0.044822 0.821807 4 1 0 1.882515 0.878565 0.741867 5 6 0 2.166778 -1.274401 0.806943 6 6 0 3.010093 -1.507536 -0.283276 7 6 0 3.835380 -2.624493 -0.315979 8 6 0 3.833730 -3.525938 0.745149 9 6 0 3.003395 -3.299681 1.836581 10 6 0 2.176000 -2.180484 1.866060 11 1 0 1.538012 -2.012153 2.725439 12 1 0 2.998587 -3.993332 2.669025 13 1 0 4.476621 -4.397635 0.720604 14 1 0 4.479208 -2.793031 -1.171031 15 1 0 3.013559 -0.810713 -1.113931 16 6 0 -0.293459 1.323188 2.424439 17 1 0 0.154810 1.241819 3.417661 18 1 0 0.090558 2.227220 1.952296 19 1 0 -1.372230 1.441076 2.549908 20 1 0 -0.335739 -0.835840 2.052559 21 17 0 -0.689100 -1.398477 -0.659425 22 17 0 -0.372002 1.533766 -0.792726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499023 0.000000 3 C 1.509585 1.522135 0.000000 4 H 2.162326 2.200262 1.086359 0.000000 5 C 2.645418 2.665713 1.495396 2.172627 0.000000 6 C 3.427195 3.882268 2.496255 2.831224 1.397894 7 C 4.709524 5.061898 3.781194 4.147787 2.422382 8 C 5.292795 5.323943 4.296964 4.817354 2.802136 9 C 4.827711 4.518276 3.804178 4.462343 2.421123 10 C 3.584416 3.138290 2.528125 3.272266 1.393843 11 H 3.671702 2.818552 2.746556 3.522711 2.149476 12 H 5.653838 5.160568 4.672754 5.356765 3.398799 13 H 6.351675 6.384577 5.380322 5.879467 3.885540 14 H 5.473001 5.993456 4.640158 4.886984 3.400875 15 H 3.381194 4.146778 2.686258 2.752619 2.149838 16 C 2.649442 1.509639 2.651352 2.786324 3.926389 17 H 3.513132 2.144091 3.121194 3.205744 4.146713 18 H 2.848174 2.165560 2.818059 2.548553 4.228933 19 H 3.113182 2.156398 3.524182 3.765474 4.789188 20 H 2.154053 1.084693 2.206380 3.094794 2.829573 21 Cl 1.777799 2.809194 2.836573 3.709683 3.212735 22 Cl 1.774463 2.835093 2.819115 2.804837 4.109762 6 7 8 9 10 6 C 0.000000 7 C 1.389159 0.000000 8 C 2.410391 1.392336 0.000000 9 C 2.775900 2.404494 1.389918 0.000000 10 C 2.401710 2.777046 2.411381 1.392140 0.000000 11 H 3.387332 3.860451 3.388718 2.143628 1.083464 12 H 3.859455 3.388833 2.148771 1.083576 2.146583 13 H 3.392809 2.151680 1.083406 2.149722 3.394214 14 H 2.144507 1.083528 2.150707 3.388281 3.860558 15 H 1.084234 2.145208 3.391358 3.860128 3.384985 16 C 5.124273 6.335723 6.585418 5.708392 4.322699 17 H 5.422963 6.514218 6.588496 5.589228 4.266712 18 H 5.241170 6.535127 6.969029 6.248571 4.876921 19 H 5.993830 7.201484 7.418248 6.490740 5.115983 20 H 4.135443 5.119325 5.131317 4.155355 2.855115 21 Cl 3.719866 4.700211 5.191811 4.845528 3.898513 22 Cl 4.576857 5.934683 6.756762 6.455135 5.230402 11 12 13 14 15 11 H 0.000000 12 H 2.462017 0.000000 13 H 4.283143 2.478788 0.000000 14 H 4.943974 4.287073 2.480533 0.000000 15 H 4.285027 4.943687 4.286267 2.465963 0.000000 16 C 3.816987 6.258016 7.640978 7.255964 5.292445 17 H 3.602881 6.004525 7.599711 7.485755 5.737653 18 H 4.545895 6.904028 8.040108 7.363311 5.212938 19 H 4.519415 6.975028 8.464394 8.124801 6.142428 20 H 2.312450 4.633305 6.133457 6.116032 4.609240 21 Cl 4.098040 5.604541 6.130587 5.377539 3.776470 22 Cl 5.347820 7.341212 7.809022 6.511415 4.130590 16 17 18 19 20 16 C 0.000000 17 H 1.092728 0.000000 18 H 1.089799 1.767043 0.000000 19 H 1.092422 1.767639 1.764911 0.000000 20 H 2.191229 2.533931 3.094207 2.550690 0.000000 21 Cl 4.132096 4.930109 4.535927 4.339303 2.792182 22 Cl 3.225006 4.253249 2.868795 3.490308 3.702971 21 22 21 Cl 0.000000 22 Cl 2.952350 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424607 -0.200051 0.131572 2 6 0 -1.246109 1.274429 0.334342 3 6 0 -0.336051 0.521391 -0.625668 4 1 0 -0.593139 0.653309 -1.672892 5 6 0 1.122301 0.288844 -0.390420 6 6 0 1.750314 -0.792730 -1.014845 7 6 0 3.109621 -1.020748 -0.841488 8 6 0 3.865214 -0.166622 -0.042647 9 6 0 3.251298 0.915236 0.577486 10 6 0 1.888557 1.140475 0.403541 11 1 0 1.423174 1.990920 0.887336 12 1 0 3.832109 1.587911 1.197409 13 1 0 4.925331 -0.343661 0.093649 14 1 0 3.579773 -1.866778 -1.328545 15 1 0 1.166549 -1.463061 -1.635682 16 6 0 -2.237412 2.306185 -0.147123 17 1 0 -1.747353 3.278439 -0.239965 18 1 0 -2.655949 2.043462 -1.118444 19 1 0 -3.064609 2.411450 0.558604 20 1 0 -0.799309 1.500474 1.296545 21 17 0 -0.974893 -1.280804 1.469594 22 17 0 -2.820715 -0.801015 -0.784095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2846343 0.4381089 0.4016286 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 856.1094514039 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.74D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000239 0.000170 -0.000023 Ang= 0.03 deg. 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) = -1307.61589568 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001391196 -0.002121682 0.002657926 2 6 0.000454864 0.000275963 0.000165156 3 6 0.000429923 -0.000568968 0.000521367 4 1 -0.000159542 0.000133168 -0.000035248 5 6 -0.000248541 0.000354261 -0.000036975 6 6 0.000266950 -0.000315755 -0.000008121 7 6 -0.000206168 0.000138229 0.000176875 8 6 -0.000108748 0.000126380 0.000033998 9 6 -0.000029091 0.000141557 -0.000169744 10 6 0.000185351 -0.000242943 -0.000061224 11 1 -0.000039290 0.000031400 -0.000000666 12 1 0.000006352 -0.000012093 0.000021319 13 1 0.000011683 -0.000010849 0.000001383 14 1 0.000011410 -0.000006290 -0.000031916 15 1 -0.000024287 0.000031329 0.000001758 16 6 -0.000145337 -0.000084856 0.000024868 17 1 0.000005951 0.000045150 -0.000001840 18 1 0.000044603 0.000030446 -0.000035743 19 1 -0.000012158 -0.000025473 -0.000005125 20 1 -0.000028426 -0.000103293 -0.000063005 21 17 -0.000571073 0.000949519 -0.000949974 22 17 -0.001235619 0.001234800 -0.002205071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002657926 RMS 0.000619954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003166078 RMS 0.000410377 Search for a local minimum. Step number 10 out of a maximum of 123 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 6 7 8 9 10 DE= -3.34D-05 DEPred=-2.45D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 2.4000D+00 7.9195D-02 Trust test= 1.36D+00 RLast= 2.64D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00451 0.00798 0.01854 0.01962 0.02015 Eigenvalues --- 0.02584 0.02816 0.02833 0.02838 0.02848 Eigenvalues --- 0.02856 0.02860 0.02862 0.02864 0.03920 Eigenvalues --- 0.04164 0.04629 0.05508 0.05590 0.05744 Eigenvalues --- 0.08476 0.10494 0.14518 0.15873 0.15990 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16025 Eigenvalues --- 0.16160 0.17638 0.19883 0.21993 0.22005 Eigenvalues --- 0.23031 0.23545 0.24014 0.24056 0.25005 Eigenvalues --- 0.30074 0.32172 0.32244 0.32271 0.32643 Eigenvalues --- 0.33257 0.33263 0.33268 0.33366 0.33525 Eigenvalues --- 0.34575 0.34595 0.50350 0.50413 0.53962 Eigenvalues --- 0.56215 0.56778 0.56967 1.07635 9.77147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-3.19014556D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48379 -0.26703 -0.21677 Iteration 1 RMS(Cart)= 0.00390658 RMS(Int)= 0.00000571 Iteration 2 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83274 0.00037 -0.00405 0.00126 -0.00279 2.82996 R2 2.85270 0.00050 -0.00168 0.00228 0.00060 2.85330 R3 3.35955 0.00061 -0.00400 0.00290 -0.00110 3.35845 R4 3.35325 0.00317 -0.00372 0.00311 -0.00060 3.35265 R5 2.87642 -0.00047 -0.00051 -0.00093 -0.00144 2.87497 R6 2.85280 -0.00002 -0.00015 -0.00015 -0.00030 2.85250 R7 2.04977 0.00007 0.00019 0.00017 0.00037 2.05014 R8 2.05292 0.00003 0.00014 0.00008 0.00022 2.05314 R9 2.82589 -0.00029 0.00003 -0.00104 -0.00101 2.82488 R10 2.64164 0.00003 -0.00089 0.00044 -0.00045 2.64119 R11 2.63398 -0.00002 -0.00085 0.00033 -0.00052 2.63346 R12 2.62513 -0.00028 -0.00020 -0.00039 -0.00059 2.62454 R13 2.04891 0.00002 -0.00004 0.00004 -0.00000 2.04890 R14 2.63113 -0.00014 -0.00064 -0.00000 -0.00064 2.63049 R15 2.04757 0.00003 0.00000 0.00008 0.00009 2.04766 R16 2.62656 -0.00019 -0.00047 -0.00015 -0.00062 2.62595 R17 2.04734 0.00002 0.00005 0.00001 0.00006 2.04740 R18 2.63076 -0.00021 -0.00045 -0.00018 -0.00063 2.63014 R19 2.04766 0.00002 0.00004 0.00004 0.00008 2.04774 R20 2.04745 0.00003 0.00003 0.00005 0.00008 2.04753 R21 2.06496 -0.00000 0.00021 -0.00012 0.00009 2.06505 R22 2.05942 0.00006 0.00006 0.00015 0.00021 2.05963 R23 2.06438 0.00001 -0.00004 0.00000 -0.00004 2.06434 R24 5.57913 -0.00091 -0.01354 0.00281 -0.01074 5.56840 A1 2.05560 0.00093 0.00266 -0.00043 0.00222 2.05782 A2 2.09049 0.00090 0.00160 0.00028 0.00187 2.09236 A3 2.07791 0.00095 0.00032 0.00168 0.00198 2.07989 A4 2.06048 0.00100 0.00103 0.00114 0.00216 2.06264 A5 2.15427 -0.00015 -0.00029 -0.00093 -0.00122 2.15304 A6 1.95414 -0.00005 -0.00086 -0.00112 -0.00198 1.95216 A7 2.12889 -0.00003 -0.00013 0.00153 0.00140 2.13029 A8 2.00017 -0.00009 -0.00041 -0.00027 -0.00068 1.99949 A9 1.99431 0.00010 0.00092 0.00007 0.00099 1.99530 A10 1.95081 -0.00015 0.00024 -0.00169 -0.00144 1.94937 A11 2.15316 -0.00004 0.00052 -0.00053 -0.00001 2.15315 A12 1.98932 -0.00013 0.00163 -0.00127 0.00036 1.98968 A13 2.16613 -0.00003 0.00133 0.00051 0.00184 2.16798 A14 1.98375 0.00015 -0.00189 0.00161 -0.00029 1.98347 A15 2.08079 0.00010 -0.00065 0.00058 -0.00007 2.08072 A16 2.13025 -0.00000 0.00011 -0.00008 0.00003 2.13028 A17 2.07168 -0.00009 0.00052 -0.00048 0.00004 2.07173 A18 2.10698 0.00001 -0.00026 0.00012 -0.00015 2.10683 A19 2.08546 -0.00004 0.00026 -0.00037 -0.00011 2.08535 A20 2.09073 0.00003 0.00000 0.00025 0.00026 2.09098 A21 2.09662 0.00004 -0.00005 0.00017 0.00012 2.09674 A22 2.09053 -0.00002 -0.00022 -0.00007 -0.00028 2.09025 A23 2.09603 -0.00002 0.00026 -0.00010 0.00017 2.09620 A24 2.08722 0.00001 0.00004 -0.00006 -0.00001 2.08720 A25 2.09780 -0.00000 0.00017 -0.00001 0.00017 2.09797 A26 2.09816 -0.00001 -0.00021 0.00006 -0.00015 2.09801 A27 2.09734 0.00001 0.00005 -0.00003 0.00002 2.09736 A28 2.09636 -0.00000 0.00009 -0.00002 0.00007 2.09643 A29 2.08948 -0.00000 -0.00014 0.00004 -0.00009 2.08939 A30 2.10651 0.00003 -0.00030 0.00028 -0.00002 2.10649 A31 2.09186 -0.00006 0.00024 -0.00047 -0.00024 2.09163 A32 2.08480 0.00003 0.00006 0.00020 0.00026 2.08505 A33 1.91846 0.00007 0.00000 0.00050 0.00050 1.91896 A34 1.95161 -0.00004 -0.00071 -0.00032 -0.00102 1.95059 A35 1.93590 -0.00004 0.00103 -0.00040 0.00062 1.93652 A36 1.88705 -0.00002 0.00037 -0.00024 0.00014 1.88718 A37 1.88467 -0.00000 -0.00021 0.00017 -0.00004 1.88463 A38 1.88411 0.00004 -0.00050 0.00031 -0.00019 1.88391 D1 -2.44184 0.00075 -0.00031 0.00448 0.00417 -2.43768 D2 0.05161 0.00066 -0.00036 0.00135 0.00100 0.05262 D3 0.05320 -0.00058 -0.00096 0.00188 0.00092 0.05412 D4 2.54666 -0.00068 -0.00100 -0.00124 -0.00225 2.54441 D5 2.56164 -0.00055 -0.00501 0.00226 -0.00275 2.55889 D6 0.09539 -0.00054 -0.00257 0.00262 0.00004 0.09544 D7 0.07895 0.00059 0.00033 0.00007 0.00041 0.07936 D8 -2.38730 0.00060 0.00277 0.00043 0.00321 -2.38410 D9 -0.19035 0.00000 -0.00072 0.00003 -0.00070 -0.19105 D10 2.36273 0.00004 0.00063 0.00208 0.00271 2.36544 D11 -2.72027 -0.00001 -0.00169 -0.00223 -0.00392 -2.72420 D12 -0.16718 0.00003 -0.00034 -0.00018 -0.00052 -0.16770 D13 -2.76413 -0.00011 0.00035 -0.00092 -0.00057 -2.76470 D14 -0.66811 -0.00012 0.00036 -0.00109 -0.00072 -0.66883 D15 1.43608 -0.00012 -0.00004 -0.00119 -0.00124 1.43484 D16 -1.49302 0.00010 0.00045 0.00053 0.00098 -1.49204 D17 0.60300 0.00009 0.00046 0.00036 0.00082 0.60382 D18 2.70719 0.00008 0.00005 0.00026 0.00031 2.70749 D19 1.03876 0.00005 0.00099 0.00267 0.00366 1.04242 D20 3.13478 0.00004 0.00101 0.00250 0.00351 3.13829 D21 -1.04422 0.00003 0.00060 0.00239 0.00299 -1.04122 D22 1.44668 -0.00007 0.00270 0.00178 0.00449 1.45116 D23 -1.72796 -0.00006 0.00210 0.00241 0.00451 -1.72344 D24 2.72006 0.00009 0.00206 0.00208 0.00414 2.72420 D25 -0.45457 0.00009 0.00146 0.00271 0.00416 -0.45041 D26 -1.00840 0.00004 0.00445 0.00328 0.00772 -1.00068 D27 2.10015 0.00005 0.00384 0.00391 0.00775 2.10790 D28 3.11690 0.00001 -0.00119 0.00059 -0.00060 3.11630 D29 -0.03147 0.00000 -0.00083 0.00041 -0.00042 -0.03189 D30 0.00723 -0.00000 -0.00060 -0.00003 -0.00063 0.00660 D31 -3.14113 -0.00000 -0.00024 -0.00021 -0.00045 -3.14158 D32 -3.11445 -0.00001 0.00131 -0.00062 0.00069 -3.11376 D33 0.02098 -0.00000 0.00088 -0.00027 0.00062 0.02160 D34 -0.00573 0.00000 0.00069 0.00002 0.00071 -0.00502 D35 3.12970 0.00001 0.00026 0.00038 0.00064 3.13034 D36 -0.00356 -0.00000 0.00028 -0.00009 0.00019 -0.00337 D37 3.13599 -0.00000 0.00037 -0.00020 0.00017 3.13616 D38 -3.13836 0.00000 -0.00008 0.00010 0.00001 -3.13835 D39 0.00119 -0.00000 0.00001 -0.00002 -0.00001 0.00118 D40 -0.00173 0.00000 -0.00004 0.00021 0.00016 -0.00156 D41 3.14114 0.00000 -0.00012 0.00010 -0.00002 3.14113 D42 -3.14127 0.00001 -0.00013 0.00032 0.00019 -3.14108 D43 0.00160 0.00000 -0.00020 0.00021 0.00001 0.00161 D44 0.00322 -0.00000 0.00014 -0.00021 -0.00008 0.00314 D45 -3.13678 -0.00000 -0.00030 0.00001 -0.00029 -3.13707 D46 -3.13965 -0.00000 0.00021 -0.00011 0.00010 -3.13955 D47 0.00353 0.00000 -0.00023 0.00012 -0.00011 0.00342 D48 0.00056 0.00000 -0.00047 0.00010 -0.00037 0.00019 D49 -3.13489 -0.00001 -0.00004 -0.00025 -0.00030 -3.13519 D50 3.14057 -0.00000 -0.00004 -0.00012 -0.00016 3.14041 D51 0.00511 -0.00001 0.00039 -0.00047 -0.00008 0.00503 Item Value Threshold Converged? Maximum Force 0.003166 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.012978 0.001800 NO RMS Displacement 0.003906 0.001200 NO Predicted change in Energy=-1.527548D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016452 0.050376 0.120248 2 6 0 0.025179 0.090213 1.616688 3 6 0 1.316186 -0.046395 0.823462 4 1 0 1.882756 0.876804 0.739012 5 6 0 2.166884 -1.275487 0.807489 6 6 0 3.012131 -1.506037 -0.281477 7 6 0 3.837799 -2.622312 -0.314672 8 6 0 3.834517 -3.525690 0.744359 9 6 0 3.001973 -3.302205 1.834261 10 6 0 2.174078 -2.183807 1.864342 11 1 0 1.533885 -2.017536 2.722535 12 1 0 2.995616 -3.997669 2.665237 13 1 0 4.477838 -4.397101 0.719460 14 1 0 4.483338 -2.788661 -1.168920 15 1 0 3.016769 -0.807450 -1.110643 16 6 0 -0.292580 1.325896 2.423314 17 1 0 0.156923 1.248686 3.416364 18 1 0 0.089902 2.228634 1.947209 19 1 0 -1.371286 1.443293 2.549619 20 1 0 -0.334558 -0.834507 2.055391 21 17 0 -0.694136 -1.398320 -0.654688 22 17 0 -0.376193 1.527846 -0.793679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497549 0.000000 3 C 1.509901 1.521370 0.000000 4 H 2.161676 2.199916 1.086476 0.000000 5 C 2.645216 2.665865 1.494861 2.172044 0.000000 6 C 3.428720 3.882386 2.495531 2.827511 1.397656 7 C 4.710379 5.062017 3.780110 4.144425 2.421805 8 C 5.292233 5.324169 4.295782 4.815741 2.801500 9 C 4.825820 4.518533 3.803142 4.462772 2.420583 10 C 3.582159 3.138513 2.527437 3.273924 1.393569 11 H 3.667656 2.818101 2.745772 3.526085 2.149121 12 H 5.651211 5.160787 4.671743 5.358105 3.398278 13 H 6.351201 6.384918 5.379173 5.877832 3.884936 14 H 5.474504 5.993555 4.639015 4.882506 3.400271 15 H 3.383990 4.146534 2.685507 2.746620 2.149557 16 C 2.647132 1.509479 2.651572 2.787587 3.927728 17 H 3.511465 2.144353 3.121581 3.207025 4.149412 18 H 2.844979 2.164781 2.818215 2.549806 4.229856 19 H 3.110890 2.156688 3.524386 3.766695 4.790139 20 H 2.151508 1.084887 2.205386 3.094822 2.830006 21 Cl 1.777218 2.809324 2.837962 3.709308 3.215352 22 Cl 1.774146 2.835094 2.820909 2.806393 4.109702 6 7 8 9 10 6 C 0.000000 7 C 1.388848 0.000000 8 C 2.409908 1.391995 0.000000 9 C 2.775368 2.403908 1.389590 0.000000 10 C 2.401300 2.776393 2.410824 1.391808 0.000000 11 H 3.386876 3.859845 3.388306 2.143523 1.083507 12 H 3.858967 3.388324 2.148556 1.083619 2.146265 13 H 3.392406 2.151501 1.083438 2.149361 3.393631 14 H 2.144092 1.083573 2.150538 3.387811 3.859949 15 H 1.084233 2.145084 3.390955 3.859596 3.384527 16 C 5.124144 6.336004 6.587087 5.711426 4.326068 17 H 5.423536 6.515681 6.592343 5.595353 4.273137 18 H 5.239679 6.534104 6.970025 6.251648 4.880604 19 H 5.993997 7.201935 7.419579 6.492834 5.118112 20 H 4.136693 5.120743 5.132491 4.155824 2.854885 21 Cl 3.726567 4.706613 5.195358 4.845707 3.897327 22 Cl 4.576847 5.933884 6.755284 6.453485 5.229275 11 12 13 14 15 11 H 0.000000 12 H 2.461883 0.000000 13 H 4.282698 2.478422 0.000000 14 H 4.943412 4.286697 2.480541 0.000000 15 H 4.284449 4.943199 4.285977 2.465648 0.000000 16 C 3.821523 6.261877 7.642820 7.255557 5.290728 17 H 3.611873 6.012205 7.603848 7.486178 5.735870 18 H 4.551503 6.908371 8.041251 7.361100 5.209109 19 H 4.521864 6.977626 8.465928 8.124874 6.141530 20 H 2.309917 4.633310 6.134814 6.117762 4.610411 21 Cl 4.093060 5.602927 6.134353 5.385510 3.785213 22 Cl 5.346203 7.339244 7.807445 6.510612 4.131133 16 17 18 19 20 16 C 0.000000 17 H 1.092777 0.000000 18 H 1.089911 1.767260 0.000000 19 H 1.092401 1.767637 1.764859 0.000000 20 H 2.191910 2.536434 3.094302 2.550969 0.000000 21 Cl 4.129976 4.929951 4.532040 4.335999 2.791363 22 Cl 3.224410 4.252835 2.867196 3.489270 3.701303 21 22 21 Cl 0.000000 22 Cl 2.946669 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423734 -0.197503 0.130969 2 6 0 -1.245572 1.275893 0.331009 3 6 0 -0.333830 0.522744 -0.626102 4 1 0 -0.590348 0.651234 -1.674013 5 6 0 1.123639 0.289027 -0.389945 6 6 0 1.752030 -0.790074 -1.017726 7 6 0 3.110903 -1.018536 -0.844037 8 6 0 3.865605 -0.167682 -0.041464 9 6 0 3.251219 0.911387 0.582316 10 6 0 1.888923 1.137150 0.408216 11 1 0 1.422761 1.985430 0.895148 12 1 0 3.831376 1.581604 1.205580 13 1 0 4.925651 -0.345085 0.095171 14 1 0 3.581353 -1.862763 -1.334025 15 1 0 1.168690 -1.457949 -1.641600 16 6 0 -2.238708 2.305165 -0.151493 17 1 0 -1.750655 3.278261 -0.246628 18 1 0 -2.656892 2.039187 -1.122206 19 1 0 -3.066138 2.410418 0.553931 20 1 0 -0.800397 1.501683 1.294242 21 17 0 -0.979377 -1.278393 1.469895 22 17 0 -2.818755 -0.803221 -0.782605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2853645 0.4379351 0.4017087 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 856.2287714469 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.74D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000111 0.000284 0.000039 Ang= 0.04 deg. 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) = -1307.61591442 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001332012 -0.002120906 0.001729017 2 6 -0.000102851 -0.000046886 0.000744503 3 6 0.000478177 -0.000064899 -0.000004796 4 1 -0.000178726 0.000090093 0.000057379 5 6 -0.000337655 0.000346834 0.000079009 6 6 0.000227823 -0.000124378 -0.000127494 7 6 -0.000020091 0.000123278 -0.000147026 8 6 0.000076166 -0.000147140 0.000048710 9 6 -0.000082111 -0.000077815 0.000092513 10 6 0.000013614 -0.000152208 0.000148566 11 1 0.000005360 0.000010952 0.000001988 12 1 0.000016228 -0.000003482 -0.000000003 13 1 0.000013790 0.000011764 -0.000012859 14 1 0.000007762 -0.000024757 -0.000004061 15 1 0.000000100 0.000029588 -0.000007137 16 6 0.000074978 0.000044335 0.000169514 17 1 -0.000002751 0.000053684 -0.000034930 18 1 0.000023891 0.000010684 0.000044968 19 1 -0.000017783 -0.000092749 -0.000049144 20 1 0.000032163 0.000047969 0.000103307 21 17 -0.000527118 0.000377891 -0.000777892 22 17 -0.001032976 0.001708147 -0.002054131 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120906 RMS 0.000548612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003007446 RMS 0.000371519 Search for a local minimum. Step number 11 out of a maximum of 123 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 6 7 8 9 10 11 DE= -1.87D-05 DEPred=-1.53D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 2.4000D+00 6.4810D-02 Trust test= 1.23D+00 RLast= 2.16D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00451 0.00747 0.01862 0.01996 0.02019 Eigenvalues --- 0.02567 0.02830 0.02833 0.02839 0.02849 Eigenvalues --- 0.02857 0.02860 0.02862 0.02866 0.03955 Eigenvalues --- 0.04260 0.04527 0.05482 0.05593 0.05702 Eigenvalues --- 0.08469 0.10419 0.14930 0.15790 0.15985 Eigenvalues --- 0.16000 0.16001 0.16002 0.16002 0.16029 Eigenvalues --- 0.16248 0.17286 0.19234 0.21995 0.22003 Eigenvalues --- 0.23287 0.23583 0.24040 0.24803 0.25034 Eigenvalues --- 0.30026 0.32120 0.32257 0.32273 0.32347 Eigenvalues --- 0.33257 0.33263 0.33270 0.33358 0.33506 Eigenvalues --- 0.34552 0.34585 0.50345 0.50382 0.51682 Eigenvalues --- 0.56191 0.56567 0.56856 0.86601 9.71856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-2.45123357D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.94585 -0.84115 -0.19897 0.09427 Iteration 1 RMS(Cart)= 0.00467124 RMS(Int)= 0.00000826 Iteration 2 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82996 0.00096 -0.00196 0.00171 -0.00025 2.82971 R2 2.85330 0.00043 0.00112 -0.00042 0.00070 2.85400 R3 3.35845 0.00055 -0.00059 0.00236 0.00178 3.36023 R4 3.35265 0.00301 -0.00010 0.00256 0.00247 3.35512 R5 2.87497 -0.00016 -0.00155 0.00064 -0.00091 2.87406 R6 2.85250 0.00007 -0.00031 0.00017 -0.00014 2.85236 R7 2.05014 -0.00001 0.00039 -0.00009 0.00030 2.05044 R8 2.05314 -0.00002 0.00022 -0.00004 0.00018 2.05333 R9 2.82488 -0.00004 -0.00116 -0.00006 -0.00122 2.82366 R10 2.64119 0.00028 -0.00032 0.00041 0.00009 2.64127 R11 2.63346 0.00028 -0.00041 0.00041 0.00000 2.63347 R12 2.62454 0.00001 -0.00061 0.00006 -0.00055 2.62400 R13 2.04890 0.00002 0.00000 0.00004 0.00005 2.04895 R14 2.63049 0.00017 -0.00060 0.00032 -0.00027 2.63022 R15 2.04766 0.00001 0.00010 -0.00003 0.00007 2.04773 R16 2.62595 0.00012 -0.00061 0.00025 -0.00035 2.62559 R17 2.04740 -0.00000 0.00006 -0.00002 0.00004 2.04744 R18 2.63014 0.00009 -0.00061 0.00018 -0.00042 2.62972 R19 2.04774 0.00000 0.00009 -0.00004 0.00005 2.04780 R20 2.04753 0.00000 0.00008 -0.00002 0.00006 2.04759 R21 2.06505 -0.00004 0.00006 0.00001 0.00007 2.06512 R22 2.05963 -0.00000 0.00023 -0.00008 0.00015 2.05979 R23 2.06434 0.00000 -0.00003 -0.00006 -0.00010 2.06424 R24 5.56840 -0.00038 -0.00942 0.00274 -0.00669 5.56171 A1 2.05782 0.00073 0.00227 0.00020 0.00246 2.06029 A2 2.09236 0.00080 0.00198 0.00059 0.00256 2.09492 A3 2.07989 0.00085 0.00172 0.00047 0.00218 2.08207 A4 2.06264 0.00075 0.00205 -0.00008 0.00197 2.06462 A5 2.15304 0.00005 -0.00115 0.00084 -0.00031 2.15273 A6 1.95216 0.00003 -0.00207 0.00045 -0.00162 1.95053 A7 2.13029 -0.00003 0.00144 -0.00031 0.00114 2.13143 A8 1.99949 0.00006 -0.00060 0.00016 -0.00044 1.99905 A9 1.99530 -0.00008 0.00089 -0.00042 0.00047 1.99577 A10 1.94937 -0.00009 -0.00196 -0.00045 -0.00241 1.94695 A11 2.15315 -0.00020 -0.00016 -0.00012 -0.00028 2.15287 A12 1.98968 -0.00008 0.00041 -0.00080 -0.00040 1.98928 A13 2.16798 -0.00023 0.00175 -0.00049 0.00125 2.16923 A14 1.98347 0.00024 0.00002 0.00091 0.00092 1.98439 A15 2.08072 0.00006 0.00005 0.00003 0.00008 2.08080 A16 2.13028 0.00005 0.00002 0.00018 0.00020 2.13048 A17 2.07173 -0.00011 -0.00006 -0.00019 -0.00025 2.07147 A18 2.10683 0.00004 -0.00012 0.00013 0.00001 2.10684 A19 2.08535 -0.00004 -0.00019 -0.00008 -0.00027 2.08508 A20 2.09098 -0.00001 0.00031 -0.00004 0.00026 2.09125 A21 2.09674 0.00002 0.00016 -0.00001 0.00015 2.09689 A22 2.09025 0.00001 -0.00029 0.00012 -0.00017 2.09008 A23 2.09620 -0.00003 0.00013 -0.00011 0.00002 2.09622 A24 2.08720 0.00001 -0.00003 -0.00001 -0.00004 2.08717 A25 2.09797 -0.00002 0.00017 -0.00012 0.00005 2.09802 A26 2.09801 0.00002 -0.00014 0.00013 -0.00001 2.09800 A27 2.09736 -0.00000 0.00001 0.00000 0.00001 2.09738 A28 2.09643 -0.00001 0.00006 -0.00002 0.00004 2.09647 A29 2.08939 0.00001 -0.00007 0.00002 -0.00005 2.08934 A30 2.10649 0.00004 0.00005 0.00008 0.00012 2.10661 A31 2.09163 -0.00003 -0.00034 0.00004 -0.00030 2.09133 A32 2.08505 -0.00001 0.00029 -0.00012 0.00017 2.08523 A33 1.91896 0.00007 0.00066 0.00029 0.00096 1.91992 A34 1.95059 0.00006 -0.00106 0.00049 -0.00057 1.95002 A35 1.93652 -0.00017 0.00046 -0.00090 -0.00044 1.93609 A36 1.88718 -0.00006 0.00008 -0.00019 -0.00011 1.88707 A37 1.88463 0.00004 -0.00002 0.00015 0.00012 1.88475 A38 1.88391 0.00006 -0.00011 0.00016 0.00005 1.88397 D1 -2.43768 0.00056 0.00378 -0.00052 0.00325 -2.43443 D2 0.05262 0.00054 0.00040 0.00067 0.00107 0.05368 D3 0.05412 -0.00049 0.00129 -0.00067 0.00062 0.05474 D4 2.54441 -0.00051 -0.00210 0.00052 -0.00157 2.54284 D5 2.55889 -0.00043 -0.00317 0.00052 -0.00265 2.55624 D6 0.09544 -0.00046 0.00006 -0.00033 -0.00026 0.09517 D7 0.07936 0.00051 0.00009 0.00130 0.00139 0.08074 D8 -2.38410 0.00048 0.00332 0.00046 0.00377 -2.38032 D9 -0.19105 -0.00003 -0.00136 -0.00080 -0.00216 -0.19322 D10 2.36544 -0.00008 0.00264 -0.00122 0.00142 2.36686 D11 -2.72420 0.00006 -0.00461 0.00032 -0.00429 -2.72849 D12 -0.16770 0.00001 -0.00061 -0.00011 -0.00071 -0.16841 D13 -2.76470 -0.00001 -0.00083 0.00053 -0.00029 -2.76499 D14 -0.66883 0.00000 -0.00097 0.00081 -0.00016 -0.66900 D15 1.43484 -0.00000 -0.00152 0.00073 -0.00079 1.43405 D16 -1.49204 0.00002 0.00085 -0.00005 0.00080 -1.49125 D17 0.60382 0.00003 0.00071 0.00022 0.00093 0.60475 D18 2.70749 0.00003 0.00016 0.00014 0.00030 2.70780 D19 1.04242 -0.00003 0.00362 -0.00098 0.00264 1.04506 D20 3.13829 -0.00002 0.00347 -0.00071 0.00277 3.14105 D21 -1.04122 -0.00002 0.00293 -0.00079 0.00214 -1.03908 D22 1.45116 -0.00009 0.00397 0.00166 0.00563 1.45679 D23 -1.72344 -0.00007 0.00412 0.00228 0.00640 -1.71704 D24 2.72420 0.00014 0.00383 0.00219 0.00602 2.73021 D25 -0.45041 0.00015 0.00398 0.00282 0.00679 -0.44362 D26 -1.00068 -0.00000 0.00793 0.00127 0.00920 -0.99148 D27 2.10790 0.00001 0.00808 0.00190 0.00998 2.11788 D28 3.11630 0.00003 -0.00048 0.00096 0.00048 3.11678 D29 -0.03189 0.00002 -0.00033 0.00080 0.00047 -0.03142 D30 0.00660 0.00001 -0.00063 0.00035 -0.00028 0.00633 D31 -3.14158 0.00000 -0.00048 0.00019 -0.00029 3.14131 D32 -3.11376 -0.00003 0.00055 -0.00101 -0.00045 -3.11421 D33 0.02160 -0.00002 0.00056 -0.00089 -0.00034 0.02126 D34 -0.00502 -0.00002 0.00071 -0.00039 0.00032 -0.00469 D35 3.13034 -0.00000 0.00071 -0.00027 0.00044 3.13078 D36 -0.00337 -0.00001 0.00017 -0.00014 0.00004 -0.00333 D37 3.13616 -0.00001 0.00013 -0.00016 -0.00003 3.13613 D38 -3.13835 0.00000 0.00003 0.00003 0.00005 -3.13829 D39 0.00118 0.00000 -0.00002 0.00000 -0.00001 0.00117 D40 -0.00156 0.00000 0.00022 -0.00006 0.00016 -0.00140 D41 3.14113 0.00001 -0.00001 0.00013 0.00012 3.14124 D42 -3.14108 0.00000 0.00027 -0.00004 0.00023 -3.14085 D43 0.00161 0.00001 0.00004 0.00015 0.00019 0.00179 D44 0.00314 -0.00001 -0.00014 0.00003 -0.00012 0.00302 D45 -3.13707 0.00001 -0.00030 0.00024 -0.00006 -3.13713 D46 -3.13955 -0.00001 0.00009 -0.00016 -0.00008 -3.13962 D47 0.00342 0.00000 -0.00007 0.00005 -0.00002 0.00341 D48 0.00019 0.00001 -0.00033 0.00020 -0.00013 0.00006 D49 -3.13519 0.00000 -0.00033 0.00009 -0.00024 -3.13543 D50 3.14041 0.00000 -0.00017 -0.00001 -0.00019 3.14022 D51 0.00503 -0.00001 -0.00017 -0.00013 -0.00030 0.00473 Item Value Threshold Converged? Maximum Force 0.003007 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.013532 0.001800 NO RMS Displacement 0.004671 0.001200 NO Predicted change in Energy=-1.218309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018145 0.047569 0.123373 2 6 0 0.027246 0.091285 1.619465 3 6 0 1.316249 -0.047497 0.824287 4 1 0 1.881139 0.876314 0.734210 5 6 0 2.167090 -1.275698 0.807889 6 6 0 3.015308 -1.503685 -0.279363 7 6 0 3.840871 -2.619665 -0.312979 8 6 0 3.834815 -3.525614 0.743652 9 6 0 2.999317 -3.304994 1.831636 10 6 0 2.171398 -2.186905 1.862270 11 1 0 1.528546 -2.022836 2.718937 12 1 0 2.990684 -4.002551 2.660873 13 1 0 4.478315 -4.396904 0.718368 14 1 0 4.488657 -2.783855 -1.165992 15 1 0 3.021998 -0.802952 -1.106735 16 6 0 -0.290602 1.328662 2.423318 17 1 0 0.160862 1.255847 3.415853 18 1 0 0.089564 2.230393 1.943279 19 1 0 -1.369246 1.444615 2.551028 20 1 0 -0.332193 -0.832899 2.059932 21 17 0 -0.699620 -1.401120 -0.650410 22 17 0 -0.381684 1.521061 -0.797979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497419 0.000000 3 C 1.510273 1.520887 0.000000 4 H 2.160375 2.199287 1.086573 0.000000 5 C 2.644777 2.665751 1.494214 2.172177 0.000000 6 C 3.430805 3.883039 2.495061 2.824547 1.397702 7 C 4.711321 5.062344 3.779304 4.142346 2.421598 8 C 5.291283 5.324151 4.294994 4.816005 2.801349 9 C 4.823164 4.518067 3.802467 4.465199 2.420476 10 C 3.579209 3.137912 2.527006 3.277207 1.393570 11 H 3.662756 2.816425 2.745312 3.531082 2.148967 12 H 5.647603 5.160037 4.671106 5.361571 3.398174 13 H 6.350237 6.384969 5.378404 5.878130 3.884805 14 H 5.476376 5.994113 4.638215 4.879217 3.400062 15 H 3.388071 4.147333 2.684984 2.740543 2.149452 16 C 2.646729 1.509406 2.651920 2.788218 3.928428 17 H 3.511752 2.145009 3.122473 3.208520 4.151523 18 H 2.844008 2.164376 2.818808 2.550513 4.230590 19 H 3.109778 2.156270 3.524190 3.766801 4.790021 20 H 2.150374 1.085045 2.204776 3.094799 2.830211 21 Cl 1.778159 2.812106 2.840907 3.710013 3.218756 22 Cl 1.775452 2.838225 2.824021 2.807787 4.110586 6 7 8 9 10 6 C 0.000000 7 C 1.388559 0.000000 8 C 2.409636 1.391850 0.000000 9 C 2.775119 2.403593 1.389403 0.000000 10 C 2.401159 2.775991 2.410478 1.391585 0.000000 11 H 3.386707 3.859477 3.388063 2.143455 1.083539 12 H 3.858746 3.388065 2.148433 1.083648 2.146058 13 H 3.392134 2.151416 1.083457 2.149202 3.393298 14 H 2.143759 1.083613 2.150454 3.387550 3.859587 15 H 1.084258 2.145005 3.390795 3.859372 3.384352 16 C 5.124033 6.336061 6.588196 5.713529 4.328444 17 H 5.423790 6.516613 6.595525 5.600699 4.278833 18 H 5.238650 6.533457 6.971199 6.254569 4.883966 19 H 5.993989 7.201821 7.419706 6.493123 5.118446 20 H 4.138601 5.122275 5.132958 4.154796 2.853134 21 Cl 3.734821 4.713254 5.197882 4.844318 3.895352 22 Cl 4.577948 5.933870 6.754585 6.452662 5.229166 11 12 13 14 15 11 H 0.000000 12 H 2.461806 0.000000 13 H 4.282477 2.478283 0.000000 14 H 4.943084 4.286495 2.480493 0.000000 15 H 4.284191 4.943003 4.285832 2.465477 0.000000 16 C 3.824818 6.264590 7.644052 7.255154 5.289459 17 H 3.620223 6.019022 7.607261 7.486141 5.733982 18 H 4.556564 6.912382 8.042550 7.359502 5.206049 19 H 4.522014 6.978013 8.466165 8.124729 6.141158 20 H 2.304906 4.631343 6.135382 6.119919 4.612947 21 Cl 4.087023 5.599141 6.136716 5.394070 3.796904 22 Cl 5.345736 7.338039 7.806485 6.510604 4.132968 16 17 18 19 20 16 C 0.000000 17 H 1.092816 0.000000 18 H 1.089992 1.767285 0.000000 19 H 1.092350 1.767707 1.764917 0.000000 20 H 2.192287 2.538598 3.094389 2.550240 0.000000 21 Cl 4.131200 4.932991 4.531879 4.335414 2.793534 22 Cl 3.228322 4.256885 2.870491 3.492416 3.702868 21 22 21 Cl 0.000000 22 Cl 2.943128 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422836 -0.194731 0.130642 2 6 0 -1.244512 1.278886 0.327913 3 6 0 -0.332124 0.524578 -0.626899 4 1 0 -0.589768 0.649429 -1.675074 5 6 0 1.124446 0.289778 -0.390368 6 6 0 1.753666 -0.786169 -1.022815 7 6 0 3.111951 -1.015709 -0.848261 8 6 0 3.865629 -0.169405 -0.040186 9 6 0 3.250619 0.906253 0.588435 10 6 0 1.888846 1.133217 0.413586 11 1 0 1.421923 1.978794 0.904543 12 1 0 3.829981 1.573036 1.216155 13 1 0 4.925469 -0.347717 0.097005 14 1 0 3.582871 -1.857541 -1.341992 15 1 0 1.170934 -1.450554 -1.651013 16 6 0 -2.238381 2.306902 -0.155529 17 1 0 -1.751663 3.280476 -0.253037 18 1 0 -2.657017 2.038507 -1.125473 19 1 0 -3.065305 2.412343 0.550379 20 1 0 -0.800242 1.504799 1.291713 21 17 0 -0.982787 -1.276984 1.471140 22 17 0 -2.817860 -0.806731 -0.781276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841919 0.4377104 0.4017274 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 856.0914856989 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.73D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000061 0.000209 0.000076 Ang= -0.03 deg. 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) = -1307.61593309 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001002055 -0.002072081 0.000958123 2 6 -0.000502641 -0.000280635 0.000699318 3 6 0.000267971 0.000405133 -0.000519501 4 1 -0.000087753 -0.000003426 0.000162089 5 6 -0.000175777 0.000093415 0.000162522 6 6 0.000064534 0.000104106 -0.000116753 7 6 0.000136764 0.000041982 -0.000322915 8 6 0.000175312 -0.000276935 0.000038118 9 6 -0.000078857 -0.000209249 0.000235084 10 6 -0.000136726 0.000019801 0.000193180 11 1 0.000047726 -0.000014418 0.000007477 12 1 0.000016338 0.000002770 -0.000016602 13 1 0.000007898 0.000023079 -0.000018373 14 1 0.000004012 -0.000029727 0.000020207 15 1 0.000025122 0.000012147 -0.000008998 16 6 0.000163846 0.000128472 0.000143427 17 1 -0.000003043 0.000002137 -0.000076906 18 1 -0.000002815 -0.000001170 0.000067399 19 1 -0.000034730 -0.000075674 -0.000037228 20 1 0.000070744 0.000154857 0.000174209 21 17 -0.000243042 0.000343571 -0.000273809 22 17 -0.000716936 0.001631846 -0.001470070 ------------------------------------------------------------------- Cartesian Forces: Max 0.002072081 RMS 0.000457334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002299389 RMS 0.000271813 Search for a local minimum. Step number 12 out of a maximum of 123 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 6 7 8 9 10 11 12 DE= -1.87D-05 DEPred=-1.22D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 2.4000D+00 6.8386D-02 Trust test= 1.53D+00 RLast= 2.28D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00449 0.00679 0.01875 0.02006 0.02035 Eigenvalues --- 0.02711 0.02833 0.02837 0.02847 0.02854 Eigenvalues --- 0.02860 0.02862 0.02863 0.02911 0.03917 Eigenvalues --- 0.04242 0.04714 0.05519 0.05680 0.05717 Eigenvalues --- 0.08546 0.10302 0.15151 0.15772 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16046 Eigenvalues --- 0.16266 0.18023 0.18446 0.22001 0.22013 Eigenvalues --- 0.23160 0.23590 0.24042 0.24862 0.25807 Eigenvalues --- 0.29849 0.31385 0.32206 0.32269 0.32298 Eigenvalues --- 0.33257 0.33264 0.33271 0.33344 0.33495 Eigenvalues --- 0.34514 0.34592 0.40000 0.50352 0.50450 Eigenvalues --- 0.56135 0.56360 0.56844 0.65584 9.64339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-1.85256649D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.22687 -2.00000 0.36183 0.73390 -0.32259 Iteration 1 RMS(Cart)= 0.00612711 RMS(Int)= 0.00001190 Iteration 2 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82971 0.00075 -0.00029 0.00099 0.00070 2.83041 R2 2.85400 0.00020 -0.00147 0.00113 -0.00033 2.85367 R3 3.36023 -0.00003 0.00169 0.00173 0.00342 3.36365 R4 3.35512 0.00230 0.00209 0.00229 0.00438 3.35950 R5 2.87406 0.00014 0.00069 0.00062 0.00130 2.87536 R6 2.85236 0.00007 0.00017 -0.00015 0.00002 2.85238 R7 2.05044 -0.00008 -0.00009 0.00001 -0.00007 2.05037 R8 2.05333 -0.00006 0.00000 -0.00005 -0.00005 2.05327 R9 2.82366 0.00024 0.00002 -0.00004 -0.00002 2.82363 R10 2.64127 0.00030 0.00016 0.00032 0.00048 2.64175 R11 2.63347 0.00033 0.00016 0.00026 0.00042 2.63389 R12 2.62400 0.00024 -0.00002 0.00004 0.00003 2.62402 R13 2.04895 0.00001 0.00005 0.00001 0.00006 2.04901 R14 2.63022 0.00030 0.00016 0.00015 0.00032 2.63053 R15 2.04773 -0.00001 -0.00006 0.00007 0.00001 2.04774 R16 2.62559 0.00028 0.00015 0.00006 0.00021 2.62580 R17 2.04744 -0.00001 -0.00002 0.00000 -0.00001 2.04742 R18 2.62972 0.00028 0.00005 0.00014 0.00019 2.62990 R19 2.04780 -0.00001 -0.00006 0.00006 -0.00000 2.04780 R20 2.04759 -0.00002 -0.00002 -0.00004 -0.00006 2.04754 R21 2.06512 -0.00007 0.00010 -0.00024 -0.00013 2.06499 R22 2.05979 -0.00003 -0.00009 0.00012 0.00003 2.05982 R23 2.06424 0.00002 -0.00010 0.00014 0.00004 2.06428 R24 5.56171 -0.00004 -0.00154 -0.00230 -0.00384 5.55787 A1 2.06029 0.00038 0.00050 0.00127 0.00177 2.06205 A2 2.09492 0.00044 0.00082 0.00080 0.00161 2.09653 A3 2.08207 0.00057 0.00168 0.00137 0.00304 2.08511 A4 2.06462 0.00037 0.00064 0.00158 0.00221 2.06683 A5 2.15273 0.00011 0.00057 -0.00023 0.00035 2.15308 A6 1.95053 0.00009 0.00030 0.00015 0.00045 1.95098 A7 2.13143 -0.00004 -0.00010 -0.00003 -0.00013 2.13130 A8 1.99905 0.00015 -0.00016 0.00035 0.00020 1.99925 A9 1.99577 -0.00014 -0.00011 -0.00020 -0.00030 1.99547 A10 1.94695 0.00001 0.00026 -0.00080 -0.00053 1.94642 A11 2.15287 -0.00015 0.00016 0.00003 0.00019 2.15306 A12 1.98928 -0.00003 -0.00113 -0.00027 -0.00139 1.98789 A13 2.16923 -0.00021 -0.00001 -0.00011 -0.00012 2.16911 A14 1.98439 0.00015 0.00044 0.00065 0.00111 1.98550 A15 2.08080 -0.00001 -0.00023 -0.00007 -0.00030 2.08050 A16 2.13048 0.00008 0.00026 0.00044 0.00069 2.13117 A17 2.07147 -0.00007 -0.00001 -0.00034 -0.00036 2.07111 A18 2.10684 0.00006 0.00007 0.00015 0.00023 2.10707 A19 2.08508 -0.00001 0.00003 -0.00021 -0.00017 2.08491 A20 2.09125 -0.00004 -0.00011 0.00005 -0.00005 2.09119 A21 2.09689 -0.00001 -0.00006 0.00007 0.00001 2.09690 A22 2.09008 0.00004 0.00009 0.00006 0.00015 2.09023 A23 2.09622 -0.00003 -0.00003 -0.00013 -0.00016 2.09606 A24 2.08717 -0.00001 0.00002 -0.00009 -0.00008 2.08709 A25 2.09802 -0.00002 -0.00012 0.00003 -0.00009 2.09793 A26 2.09800 0.00003 0.00010 0.00007 0.00017 2.09817 A27 2.09738 -0.00000 0.00003 0.00002 0.00005 2.09743 A28 2.09647 -0.00002 0.00002 -0.00009 -0.00007 2.09640 A29 2.08934 0.00002 -0.00005 0.00007 0.00002 2.08936 A30 2.10661 0.00003 -0.00005 0.00020 0.00015 2.10676 A31 2.09133 0.00002 0.00021 -0.00010 0.00010 2.09143 A32 2.08523 -0.00005 -0.00016 -0.00009 -0.00025 2.08498 A33 1.91992 -0.00002 0.00011 0.00008 0.00019 1.92011 A34 1.95002 0.00010 0.00047 -0.00026 0.00020 1.95022 A35 1.93609 -0.00014 -0.00062 -0.00020 -0.00082 1.93527 A36 1.88707 -0.00004 -0.00009 0.00001 -0.00008 1.88699 A37 1.88475 0.00006 0.00014 0.00014 0.00028 1.88504 A38 1.88397 0.00003 -0.00001 0.00026 0.00025 1.88421 D1 -2.43443 0.00034 0.00137 0.00118 0.00256 -2.43187 D2 0.05368 0.00037 0.00253 0.00069 0.00322 0.05691 D3 0.05474 -0.00035 -0.00139 -0.00142 -0.00281 0.05193 D4 2.54284 -0.00032 -0.00022 -0.00191 -0.00214 2.54070 D5 2.55624 -0.00020 0.00128 -0.00101 0.00026 2.55650 D6 0.09517 -0.00028 -0.00024 -0.00104 -0.00128 0.09390 D7 0.08074 0.00031 0.00243 0.00016 0.00259 0.08334 D8 -2.38032 0.00023 0.00091 0.00013 0.00105 -2.37927 D9 -0.19322 0.00000 0.00047 -0.00060 -0.00013 -0.19335 D10 2.36686 -0.00010 -0.00067 0.00010 -0.00057 2.36629 D11 -2.72849 0.00011 0.00112 -0.00076 0.00036 -2.72813 D12 -0.16841 0.00001 -0.00002 -0.00006 -0.00008 -0.16849 D13 -2.76499 0.00006 0.00111 0.00093 0.00204 -2.76295 D14 -0.66900 0.00007 0.00137 0.00082 0.00219 -0.66680 D15 1.43405 0.00008 0.00125 0.00083 0.00208 1.43614 D16 -1.49125 -0.00004 0.00044 0.00099 0.00144 -1.48981 D17 0.60475 -0.00003 0.00071 0.00088 0.00159 0.60634 D18 2.70780 -0.00001 0.00059 0.00089 0.00148 2.70928 D19 1.04506 -0.00005 -0.00022 0.00132 0.00110 1.04616 D20 3.14105 -0.00005 0.00005 0.00121 0.00126 -3.14087 D21 -1.03908 -0.00003 -0.00007 0.00122 0.00115 -1.03793 D22 1.45679 -0.00002 0.00422 0.00449 0.00871 1.46550 D23 -1.71704 -0.00001 0.00474 0.00522 0.00996 -1.70708 D24 2.73021 0.00011 0.00434 0.00451 0.00886 2.73908 D25 -0.44362 0.00012 0.00486 0.00524 0.01011 -0.43350 D26 -0.99148 -0.00005 0.00276 0.00495 0.00770 -0.98377 D27 2.11788 -0.00004 0.00327 0.00568 0.00895 2.12683 D28 3.11678 0.00003 0.00083 0.00090 0.00173 3.11850 D29 -0.03142 0.00003 0.00074 0.00087 0.00161 -0.02981 D30 0.00633 0.00002 0.00033 0.00017 0.00050 0.00683 D31 3.14131 0.00001 0.00023 0.00015 0.00038 -3.14149 D32 -3.11421 -0.00004 -0.00083 -0.00101 -0.00185 -3.11606 D33 0.02126 -0.00003 -0.00086 -0.00090 -0.00176 0.01950 D34 -0.00469 -0.00002 -0.00032 -0.00028 -0.00060 -0.00529 D35 3.13078 -0.00002 -0.00035 -0.00016 -0.00051 3.13027 D36 -0.00333 -0.00001 -0.00009 -0.00009 -0.00017 -0.00350 D37 3.13613 -0.00001 -0.00009 -0.00006 -0.00015 3.13598 D38 -3.13829 0.00000 0.00001 -0.00006 -0.00005 -3.13835 D39 0.00117 0.00000 0.00001 -0.00004 -0.00003 0.00114 D40 -0.00140 -0.00000 -0.00016 0.00009 -0.00006 -0.00147 D41 3.14124 0.00001 0.00015 0.00003 0.00018 3.14142 D42 -3.14085 -0.00000 -0.00016 0.00007 -0.00009 -3.14094 D43 0.00179 0.00000 0.00015 0.00001 0.00015 0.00194 D44 0.00302 -0.00000 0.00016 -0.00020 -0.00003 0.00299 D45 -3.13713 0.00001 0.00026 0.00007 0.00033 -3.13680 D46 -3.13962 -0.00001 -0.00014 -0.00013 -0.00027 -3.13990 D47 0.00341 0.00000 -0.00004 0.00013 0.00009 0.00350 D48 0.00006 0.00002 0.00008 0.00029 0.00037 0.00044 D49 -3.13543 0.00001 0.00011 0.00018 0.00029 -3.13514 D50 3.14022 0.00000 -0.00002 0.00003 0.00001 3.14023 D51 0.00473 -0.00000 0.00001 -0.00008 -0.00008 0.00465 Item Value Threshold Converged? Maximum Force 0.002299 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.018720 0.001800 NO RMS Displacement 0.006131 0.001200 NO Predicted change in Energy=-8.171833D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020834 0.044023 0.125724 2 6 0 0.028462 0.092236 1.621925 3 6 0 1.315630 -0.047942 0.822714 4 1 0 1.878499 0.876713 0.729047 5 6 0 2.167466 -1.275455 0.807640 6 6 0 3.020361 -1.500541 -0.276880 7 6 0 3.845697 -2.616701 -0.310670 8 6 0 3.835128 -3.526049 0.743223 9 6 0 2.995315 -3.308394 1.828620 10 6 0 2.167682 -2.189975 1.859455 11 1 0 1.521806 -2.028399 2.714283 12 1 0 2.983364 -4.008362 2.655779 13 1 0 4.478593 -4.397352 0.717780 14 1 0 4.496911 -2.778580 -1.161520 15 1 0 3.030664 -0.797224 -1.102060 16 6 0 -0.287498 1.331684 2.423348 17 1 0 0.168292 1.262712 3.414101 18 1 0 0.089168 2.232575 1.938954 19 1 0 -1.365881 1.445856 2.554996 20 1 0 -0.328885 -0.830744 2.066505 21 17 0 -0.707782 -1.405671 -0.645492 22 17 0 -0.391590 1.514158 -0.802559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497790 0.000000 3 C 1.510096 1.521575 0.000000 4 H 2.159824 2.198925 1.086546 0.000000 5 C 2.644747 2.666267 1.494202 2.172902 0.000000 6 C 3.434622 3.885082 2.495046 2.822600 1.397954 7 C 4.713804 5.064045 3.779460 4.141838 2.421986 8 C 5.291045 5.324924 4.295511 4.817977 2.801860 9 C 4.820343 4.517657 3.803121 4.468943 2.420862 10 C 3.575775 3.137064 2.527672 3.281162 1.393795 11 H 3.657226 2.814323 2.746406 3.536674 2.149207 12 H 5.643421 5.158993 4.671872 5.366281 3.398542 13 H 6.349896 6.385730 5.378913 5.880168 3.885309 14 H 5.480337 5.996348 4.638331 4.877652 3.400483 15 H 3.395112 4.150235 2.684682 2.735416 2.149597 16 C 2.647312 1.509417 2.652436 2.787328 3.928681 17 H 3.512036 2.145101 3.122416 3.206761 4.151220 18 H 2.844234 2.164542 2.819745 2.550283 4.231485 19 H 3.110572 2.155713 3.524590 3.766167 4.789920 20 H 2.150987 1.085007 2.205498 3.094632 2.830950 21 Cl 1.779967 2.815486 2.844865 3.713150 3.224221 22 Cl 1.777771 2.841907 2.827769 2.811666 4.113813 6 7 8 9 10 6 C 0.000000 7 C 1.388573 0.000000 8 C 2.409800 1.392018 0.000000 9 C 2.775264 2.403778 1.389513 0.000000 10 C 2.401314 2.776198 2.410694 1.391685 0.000000 11 H 3.386939 3.859651 3.388140 2.143365 1.083509 12 H 3.858889 3.388238 2.148487 1.083647 2.146159 13 H 3.392242 2.151507 1.083450 2.149398 3.393560 14 H 2.143869 1.083619 2.150514 3.387688 3.859800 15 H 1.084289 2.145012 3.390976 3.859548 3.384533 16 C 5.123930 6.336237 6.589115 5.714970 4.329892 17 H 5.421549 6.515142 6.596325 5.603643 4.282001 18 H 5.238126 6.533590 6.973072 6.257811 4.887278 19 H 5.994989 7.202566 7.419761 6.492345 5.117530 20 H 4.142164 5.125206 5.133687 4.152787 2.850127 21 Cl 3.747523 4.723650 5.202170 4.842986 3.893352 22 Cl 4.583248 5.938060 6.757091 6.453777 5.230373 11 12 13 14 15 11 H 0.000000 12 H 2.461672 0.000000 13 H 4.282587 2.478480 0.000000 14 H 4.943265 4.286602 2.480429 0.000000 15 H 4.284497 4.943177 4.285935 2.465601 0.000000 16 C 3.827320 6.266470 7.645027 7.255075 5.288757 17 H 3.626728 6.023612 7.608230 7.483668 5.729940 18 H 4.561741 6.916611 8.044517 7.358859 5.203830 19 H 4.520460 6.976717 8.466187 8.125926 6.142888 20 H 2.297618 4.627688 6.136090 6.123930 4.618170 21 Cl 4.080066 5.594368 6.140615 5.407402 3.815054 22 Cl 5.345931 7.338164 7.808718 6.515666 4.140533 16 17 18 19 20 16 C 0.000000 17 H 1.092745 0.000000 18 H 1.090009 1.767188 0.000000 19 H 1.092372 1.767849 1.765106 0.000000 20 H 2.192064 2.538849 3.094343 2.548900 0.000000 21 Cl 4.133706 4.936402 4.533356 4.336753 2.798041 22 Cl 3.232741 4.261093 2.874569 3.496725 3.705945 21 22 21 Cl 0.000000 22 Cl 2.941097 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421701 -0.192623 0.129594 2 6 0 -1.243307 1.281492 0.325892 3 6 0 -0.330679 0.525395 -0.628370 4 1 0 -0.589151 0.650218 -1.676317 5 6 0 1.125803 0.290611 -0.391359 6 6 0 1.757029 -0.780207 -1.031029 7 6 0 3.114885 -1.011184 -0.854929 8 6 0 3.866643 -0.171347 -0.038076 9 6 0 3.249948 0.899329 0.597603 10 6 0 1.888544 1.127792 0.421056 11 1 0 1.420697 1.969627 0.917470 12 1 0 3.827803 1.561194 1.231881 13 1 0 4.926157 -0.350775 0.100132 14 1 0 3.587186 -1.848971 -1.354204 15 1 0 1.175909 -1.439510 -1.666089 16 6 0 -2.236348 2.309641 -0.158999 17 1 0 -1.748841 3.282511 -0.258760 18 1 0 -2.656083 2.039896 -1.128112 19 1 0 -3.062372 2.416785 0.547741 20 1 0 -0.799227 1.508540 1.289470 21 17 0 -0.987037 -1.277192 1.472375 22 17 0 -2.819255 -0.808861 -0.780111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2823663 0.4371172 0.4015421 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.7035077988 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.73D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000568 0.000246 0.000166 Ang= -0.07 deg. 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) = -1307.61594732 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198599 -0.001901475 0.000317312 2 6 -0.000335095 -0.000286494 0.000225248 3 6 -0.000041917 0.000416362 -0.000413658 4 1 0.000010594 -0.000050052 0.000091608 5 6 -0.000017040 -0.000099364 0.000093417 6 6 -0.000042520 0.000138815 -0.000034865 7 6 0.000119077 -0.000020644 -0.000192427 8 6 0.000099205 -0.000145429 0.000011716 9 6 -0.000019186 -0.000131061 0.000141076 10 6 -0.000130674 0.000088956 0.000068324 11 1 0.000038468 -0.000019116 0.000007999 12 1 0.000003537 0.000009197 -0.000016541 13 1 -0.000004643 0.000014651 -0.000010166 14 1 -0.000002835 -0.000009608 0.000020990 15 1 0.000021973 -0.000004786 -0.000004057 16 6 0.000104387 0.000115277 0.000026082 17 1 0.000000351 -0.000022520 -0.000036532 18 1 -0.000019924 -0.000011210 0.000038084 19 1 -0.000007785 -0.000018449 -0.000007649 20 1 0.000043304 0.000115665 0.000103973 21 17 0.000268480 0.000590966 0.000327156 22 17 -0.000286356 0.001230320 -0.000757088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001901475 RMS 0.000332694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001350139 RMS 0.000161836 Search for a local minimum. Step number 13 out of a maximum of 123 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 6 7 8 9 10 11 12 13 DE= -1.42D-05 DEPred=-8.17D-06 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 2.4000D+00 7.6295D-02 Trust test= 1.74D+00 RLast= 2.54D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00446 0.00631 0.01869 0.02007 0.02029 Eigenvalues --- 0.02698 0.02818 0.02833 0.02838 0.02849 Eigenvalues --- 0.02856 0.02860 0.02862 0.02865 0.03923 Eigenvalues --- 0.04230 0.04716 0.05523 0.05687 0.05942 Eigenvalues --- 0.08666 0.10236 0.14668 0.15766 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16025 0.16034 Eigenvalues --- 0.16061 0.17600 0.18736 0.22000 0.22020 Eigenvalues --- 0.23064 0.23487 0.23811 0.24503 0.24961 Eigenvalues --- 0.29976 0.32001 0.32189 0.32272 0.32400 Eigenvalues --- 0.33256 0.33257 0.33265 0.33309 0.33437 Eigenvalues --- 0.33673 0.34588 0.34895 0.50350 0.50439 Eigenvalues --- 0.55984 0.56267 0.56837 0.59519 9.53319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-3.80390555D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36540 0.17514 -1.21158 0.50332 0.35386 RFO-DIIS coefs: -0.18615 Iteration 1 RMS(Cart)= 0.00278816 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83041 0.00020 0.00052 -0.00030 0.00022 2.83063 R2 2.85367 -0.00008 -0.00126 0.00006 -0.00120 2.85246 R3 3.36365 -0.00085 0.00189 -0.00023 0.00165 3.36530 R4 3.35950 0.00135 0.00228 -0.00012 0.00216 3.36166 R5 2.87536 0.00013 0.00126 0.00002 0.00127 2.87663 R6 2.85238 0.00005 0.00018 -0.00003 0.00015 2.85253 R7 2.05037 -0.00007 -0.00018 -0.00005 -0.00023 2.05014 R8 2.05327 -0.00005 -0.00008 -0.00007 -0.00015 2.05313 R9 2.82363 0.00018 0.00039 0.00017 0.00056 2.82419 R10 2.64175 0.00012 0.00029 -0.00007 0.00022 2.64197 R11 2.63389 0.00011 0.00030 -0.00013 0.00017 2.63406 R12 2.62402 0.00017 0.00019 0.00006 0.00026 2.62428 R13 2.04901 0.00000 0.00004 -0.00003 0.00001 2.04902 R14 2.63053 0.00016 0.00034 -0.00004 0.00030 2.63083 R15 2.04774 -0.00002 -0.00006 0.00001 -0.00005 2.04769 R16 2.62580 0.00016 0.00031 -0.00004 0.00027 2.62607 R17 2.04742 -0.00001 -0.00003 -0.00001 -0.00004 2.04738 R18 2.62990 0.00017 0.00026 0.00004 0.00030 2.63020 R19 2.04780 -0.00002 -0.00006 0.00000 -0.00005 2.04774 R20 2.04754 -0.00002 -0.00005 -0.00002 -0.00007 2.04747 R21 2.06499 -0.00003 -0.00001 -0.00009 -0.00010 2.06489 R22 2.05982 -0.00003 -0.00010 0.00001 -0.00009 2.05973 R23 2.06428 0.00001 -0.00002 0.00006 0.00004 2.06432 R24 5.55787 0.00015 0.00010 0.00101 0.00112 5.55899 A1 2.06205 0.00004 0.00032 -0.00001 0.00030 2.06235 A2 2.09653 0.00006 0.00041 -0.00021 0.00020 2.09673 A3 2.08511 0.00013 0.00126 -0.00060 0.00066 2.08578 A4 2.06683 -0.00002 0.00046 -0.00034 0.00012 2.06695 A5 2.15308 0.00007 0.00075 -0.00043 0.00033 2.15340 A6 1.95098 0.00006 0.00093 0.00044 0.00137 1.95235 A7 2.13130 -0.00004 -0.00060 -0.00029 -0.00089 2.13041 A8 1.99925 0.00011 0.00018 0.00018 0.00036 1.99961 A9 1.99547 -0.00008 -0.00039 0.00005 -0.00034 1.99513 A10 1.94642 0.00006 0.00058 0.00047 0.00105 1.94747 A11 2.15306 -0.00008 0.00023 -0.00031 -0.00008 2.15298 A12 1.98789 0.00003 -0.00100 0.00031 -0.00068 1.98721 A13 2.16911 -0.00009 -0.00054 -0.00002 -0.00055 2.16856 A14 1.98550 0.00003 0.00045 -0.00021 0.00025 1.98574 A15 2.08050 -0.00005 -0.00027 -0.00006 -0.00033 2.08017 A16 2.13117 0.00005 0.00037 0.00002 0.00038 2.13155 A17 2.07111 0.00000 -0.00008 0.00004 -0.00004 2.07107 A18 2.10707 0.00003 0.00013 -0.00000 0.00013 2.10720 A19 2.08491 0.00001 0.00003 0.00003 0.00006 2.08497 A20 2.09119 -0.00003 -0.00017 -0.00002 -0.00019 2.09100 A21 2.09690 -0.00002 -0.00008 -0.00002 -0.00010 2.09679 A22 2.09023 0.00003 0.00018 0.00001 0.00018 2.09041 A23 2.09606 -0.00000 -0.00010 0.00002 -0.00008 2.09598 A24 2.08709 -0.00000 -0.00001 -0.00000 -0.00001 2.08707 A25 2.09793 -0.00001 -0.00013 0.00004 -0.00009 2.09784 A26 2.09817 0.00001 0.00014 -0.00004 0.00010 2.09827 A27 2.09743 -0.00000 0.00003 0.00001 0.00004 2.09747 A28 2.09640 -0.00000 -0.00003 -0.00001 -0.00004 2.09635 A29 2.08936 0.00000 -0.00000 0.00000 0.00000 2.08936 A30 2.10676 0.00000 -0.00000 -0.00001 -0.00001 2.10675 A31 2.09143 0.00003 0.00026 0.00004 0.00030 2.09173 A32 2.08498 -0.00003 -0.00026 -0.00003 -0.00028 2.08469 A33 1.92011 -0.00005 -0.00010 -0.00031 -0.00041 1.91970 A34 1.95022 0.00006 0.00058 -0.00016 0.00042 1.95064 A35 1.93527 -0.00003 -0.00065 0.00042 -0.00023 1.93504 A36 1.88699 -0.00000 -0.00007 0.00012 0.00006 1.88704 A37 1.88504 0.00003 0.00016 -0.00006 0.00009 1.88513 A38 1.88421 -0.00000 0.00009 -0.00001 0.00008 1.88429 D1 -2.43187 0.00003 0.00018 -0.00086 -0.00068 -2.43255 D2 0.05691 0.00007 0.00208 -0.00071 0.00138 0.05828 D3 0.05193 -0.00009 -0.00214 0.00014 -0.00200 0.04993 D4 2.54070 -0.00004 -0.00023 0.00029 0.00006 2.54076 D5 2.55650 -0.00003 0.00129 -0.00035 0.00093 2.55743 D6 0.09390 -0.00006 -0.00081 -0.00022 -0.00103 0.09286 D7 0.08334 0.00007 0.00199 -0.00021 0.00179 0.08512 D8 -2.37927 0.00004 -0.00011 -0.00007 -0.00017 -2.37944 D9 -0.19335 0.00002 0.00051 0.00075 0.00126 -0.19208 D10 2.36629 -0.00003 -0.00136 0.00085 -0.00052 2.36578 D11 -2.72813 0.00006 0.00202 0.00083 0.00285 -2.72529 D12 -0.16849 0.00001 0.00014 0.00093 0.00106 -0.16743 D13 -2.76295 0.00006 0.00153 0.00047 0.00200 -2.76095 D14 -0.66680 0.00007 0.00175 0.00031 0.00207 -0.66474 D15 1.43614 0.00008 0.00181 0.00048 0.00229 1.43843 D16 -1.48981 -0.00005 0.00046 0.00023 0.00069 -1.48913 D17 0.60634 -0.00004 0.00068 0.00007 0.00075 0.60709 D18 2.70928 -0.00003 0.00074 0.00024 0.00098 2.71025 D19 1.04616 -0.00003 -0.00086 0.00019 -0.00067 1.04549 D20 -3.14087 -0.00003 -0.00063 0.00003 -0.00060 -3.14148 D21 -1.03793 -0.00002 -0.00058 0.00020 -0.00038 -1.03831 D22 1.46550 0.00002 0.00387 0.00049 0.00435 1.46985 D23 -1.70708 0.00003 0.00446 0.00031 0.00477 -1.70232 D24 2.73908 0.00003 0.00399 0.00015 0.00414 2.74321 D25 -0.43350 0.00003 0.00458 -0.00003 0.00455 -0.42896 D26 -0.98377 -0.00002 0.00169 0.00040 0.00209 -0.98169 D27 2.12683 -0.00002 0.00228 0.00022 0.00250 2.12933 D28 3.11850 0.00001 0.00107 -0.00022 0.00086 3.11936 D29 -0.02981 0.00001 0.00096 -0.00012 0.00084 -0.02897 D30 0.00683 0.00001 0.00049 -0.00004 0.00045 0.00728 D31 -3.14149 0.00001 0.00038 0.00005 0.00044 -3.14105 D32 -3.11606 -0.00001 -0.00113 0.00020 -0.00093 -3.11699 D33 0.01950 -0.00002 -0.00114 0.00011 -0.00103 0.01847 D34 -0.00529 -0.00001 -0.00055 0.00002 -0.00052 -0.00582 D35 3.13027 -0.00001 -0.00056 -0.00007 -0.00063 3.12964 D36 -0.00350 -0.00000 -0.00014 0.00003 -0.00011 -0.00361 D37 3.13598 -0.00000 -0.00011 0.00006 -0.00005 3.13594 D38 -3.13835 -0.00000 -0.00003 -0.00006 -0.00009 -3.13844 D39 0.00114 0.00000 0.00000 -0.00003 -0.00003 0.00111 D40 -0.00147 -0.00000 -0.00017 -0.00000 -0.00017 -0.00164 D41 3.14142 0.00000 0.00012 -0.00013 -0.00001 3.14141 D42 -3.14094 -0.00000 -0.00020 -0.00003 -0.00023 -3.14118 D43 0.00194 -0.00000 0.00009 -0.00017 -0.00008 0.00187 D44 0.00299 0.00000 0.00012 -0.00002 0.00010 0.00309 D45 -3.13680 0.00000 0.00031 -0.00006 0.00026 -3.13654 D46 -3.13990 -0.00000 -0.00018 0.00012 -0.00006 -3.13996 D47 0.00350 0.00000 0.00002 0.00008 0.00010 0.00360 D48 0.00044 0.00001 0.00025 0.00001 0.00026 0.00069 D49 -3.13514 0.00001 0.00026 0.00010 0.00036 -3.13478 D50 3.14023 0.00000 0.00005 0.00004 0.00010 3.14033 D51 0.00465 0.00000 0.00006 0.00014 0.00020 0.00485 Item Value Threshold Converged? Maximum Force 0.001350 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.007498 0.001800 NO RMS Displacement 0.002789 0.001200 NO Predicted change in Energy=-1.733496D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022098 0.042147 0.126577 2 6 0 0.028246 0.092419 1.622794 3 6 0 1.314877 -0.047877 0.821458 4 1 0 1.877164 0.877015 0.727534 5 6 0 2.167345 -1.275322 0.807312 6 6 0 3.022484 -1.498999 -0.275878 7 6 0 3.847860 -2.615296 -0.309756 8 6 0 3.835122 -3.526214 0.742966 9 6 0 2.993293 -3.309810 1.827234 10 6 0 2.165712 -2.191157 1.858102 11 1 0 1.518703 -2.030706 2.712237 12 1 0 2.979841 -4.010803 2.653466 13 1 0 4.478527 -4.397534 0.717467 14 1 0 4.500756 -2.776119 -1.159483 15 1 0 3.034611 -0.794537 -1.100060 16 6 0 -0.286066 1.333068 2.423152 17 1 0 0.172260 1.265280 3.412758 18 1 0 0.089005 2.233530 1.936833 19 1 0 -1.364198 1.446847 2.557340 20 1 0 -0.327364 -0.829739 2.070173 21 17 0 -0.710062 -1.408995 -0.643025 22 17 0 -0.395450 1.511373 -0.804288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497907 0.000000 3 C 1.509458 1.522248 0.000000 4 H 2.159942 2.198995 1.086468 0.000000 5 C 2.644387 2.666734 1.494498 2.173275 0.000000 6 C 3.436070 3.886261 2.495160 2.822062 1.398068 7 C 4.714760 5.065167 3.779854 4.141962 2.422293 8 C 5.290679 5.325496 4.296118 4.818948 2.802166 9 C 4.818758 4.517572 3.803797 4.470412 2.421068 10 C 3.573841 3.136694 2.528280 3.282548 1.393885 11 H 3.654644 2.813540 2.747399 3.538698 2.149438 12 H 5.641206 5.158548 4.672594 5.368041 3.398718 13 H 6.349451 6.386257 5.379499 5.881160 3.885593 14 H 5.482041 5.997743 4.638670 4.877443 3.400806 15 H 3.398257 4.151970 2.684627 2.733838 2.149738 16 C 2.647718 1.509495 2.652442 2.786156 3.928595 17 H 3.511810 2.144834 3.121664 3.204352 4.150105 18 H 2.844562 2.164872 2.819865 2.549520 4.231709 19 H 3.111756 2.155633 3.524901 3.765545 4.790053 20 H 2.151961 1.084887 2.206252 3.094451 2.831419 21 Cl 1.780841 2.816608 2.845652 3.714568 3.225030 22 Cl 1.778912 2.843181 2.828344 2.813124 4.114711 6 7 8 9 10 6 C 0.000000 7 C 1.388709 0.000000 8 C 2.409984 1.392178 0.000000 9 C 2.775422 2.404030 1.389656 0.000000 10 C 2.401460 2.776531 2.410982 1.391843 0.000000 11 H 3.387167 3.859943 3.388270 2.143305 1.083473 12 H 3.859019 3.388448 2.148567 1.083619 2.146280 13 H 3.392388 2.151580 1.083428 2.149568 3.393855 14 H 2.144080 1.083593 2.150588 3.387883 3.860107 15 H 1.084293 2.145022 3.391110 3.859709 3.384709 16 C 5.123658 6.336222 6.589373 5.715385 4.330203 17 H 5.419506 6.513526 6.595663 5.603888 4.282262 18 H 5.237668 6.533549 6.973763 6.259035 4.888432 19 H 5.995675 7.203249 7.419988 6.492039 5.117058 20 H 4.144073 5.126867 5.134077 4.151691 2.848485 21 Cl 3.751640 4.726615 5.202143 4.840467 3.890693 22 Cl 4.585175 5.939667 6.757886 6.453859 5.230354 11 12 13 14 15 11 H 0.000000 12 H 2.461536 0.000000 13 H 4.282702 2.478651 0.000000 14 H 4.943531 4.286748 2.480408 0.000000 15 H 4.284823 4.943311 4.286010 2.465720 0.000000 16 C 3.828281 6.267068 7.645292 7.254953 5.288348 17 H 3.628659 6.024623 7.607627 7.481589 5.727253 18 H 4.563880 6.918250 8.045232 7.358485 5.202741 19 H 4.519789 6.976092 8.466366 8.126863 6.144095 20 H 2.294021 4.625690 6.136412 6.126158 4.621092 21 Cl 4.075746 5.590317 6.140339 5.411874 3.822175 22 Cl 5.345676 7.337784 7.809390 6.517790 4.143673 16 17 18 19 20 16 C 0.000000 17 H 1.092693 0.000000 18 H 1.089961 1.767142 0.000000 19 H 1.092393 1.767883 1.765134 0.000000 20 H 2.191810 2.537964 3.094310 2.548568 0.000000 21 Cl 4.135230 4.937572 4.534553 4.338901 2.800614 22 Cl 3.234212 4.262198 2.875753 3.499025 3.707825 21 22 21 Cl 0.000000 22 Cl 2.941689 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421231 -0.192150 0.129628 2 6 0 -1.243562 1.282206 0.325679 3 6 0 -0.331035 0.525116 -0.628968 4 1 0 -0.589578 0.651012 -1.676689 5 6 0 1.125826 0.290923 -0.391836 6 6 0 1.758089 -0.777447 -1.034816 7 6 0 3.115959 -1.008815 -0.858264 8 6 0 3.866765 -0.171582 -0.037599 9 6 0 3.249110 0.896888 0.601162 10 6 0 1.887682 1.125715 0.424016 11 1 0 1.419524 1.966000 0.922676 12 1 0 3.826216 1.556763 1.238142 13 1 0 4.926161 -0.351289 0.100967 14 1 0 3.589059 -1.844620 -1.360041 15 1 0 1.177870 -1.434650 -1.672876 16 6 0 -2.236111 2.310276 -0.160628 17 1 0 -1.747678 3.282481 -0.261753 18 1 0 -2.656423 2.039703 -1.129206 19 1 0 -3.061734 2.418999 0.546370 20 1 0 -0.798974 1.511030 1.288467 21 17 0 -0.986812 -1.277158 1.473292 22 17 0 -2.819859 -0.810030 -0.779544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2815587 0.4369281 0.4015493 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.5533327787 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.73D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000205 0.000016 -0.000037 Ang= -0.02 deg. 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) = -1307.61594997 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000236709 -0.001781341 0.000019905 2 6 -0.000037474 -0.000135614 0.000007141 3 6 -0.000022628 0.000162588 -0.000058461 4 1 0.000030521 -0.000032904 -0.000006879 5 6 0.000005851 -0.000056189 0.000040719 6 6 -0.000019842 0.000050881 -0.000000350 7 6 0.000026383 -0.000019659 -0.000028039 8 6 0.000013461 -0.000014591 0.000000288 9 6 0.000007317 -0.000028212 0.000019802 10 6 -0.000036823 0.000030946 -0.000012572 11 1 0.000011433 -0.000008133 0.000003499 12 1 -0.000001354 0.000002304 -0.000003519 13 1 -0.000003505 0.000000387 -0.000000792 14 1 -0.000001413 0.000002607 0.000004604 15 1 0.000005245 -0.000002617 -0.000000505 16 6 0.000022602 0.000041410 -0.000019476 17 1 0.000001409 -0.000008043 0.000001532 18 1 -0.000008201 -0.000006885 0.000001789 19 1 0.000005000 0.000003227 0.000003416 20 1 -0.000019448 0.000033795 0.000017121 21 17 0.000447370 0.000820609 0.000517889 22 17 -0.000189197 0.000945434 -0.000507113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001781341 RMS 0.000292046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001131189 RMS 0.000144454 Search for a local minimum. Step number 14 out of a maximum of 123 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 6 7 8 9 10 11 12 13 14 DE= -2.65D-06 DEPred=-1.73D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 2.4000D+00 3.7120D-02 Trust test= 1.53D+00 RLast= 1.24D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00440 0.00581 0.01883 0.02002 0.02009 Eigenvalues --- 0.02508 0.02782 0.02833 0.02838 0.02848 Eigenvalues --- 0.02856 0.02860 0.02862 0.02865 0.03905 Eigenvalues --- 0.04240 0.04808 0.05359 0.05524 0.05697 Eigenvalues --- 0.08515 0.10346 0.14367 0.15775 0.15851 Eigenvalues --- 0.15994 0.16000 0.16001 0.16002 0.16040 Eigenvalues --- 0.16105 0.16742 0.18992 0.21986 0.22004 Eigenvalues --- 0.23012 0.23471 0.23666 0.24687 0.24844 Eigenvalues --- 0.30036 0.32164 0.32271 0.32285 0.32584 Eigenvalues --- 0.33257 0.33262 0.33269 0.33367 0.33497 Eigenvalues --- 0.34480 0.34580 0.37589 0.50355 0.50501 Eigenvalues --- 0.54670 0.56265 0.56714 0.56927 9.09528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-6.49322881D-07. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.10166 0.04183 -0.12101 -0.10593 0.09251 RFO-DIIS coefs: -0.00906 0.00000 Iteration 1 RMS(Cart)= 0.00114268 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83063 -0.00002 0.00032 -0.00022 0.00010 2.83073 R2 2.85246 -0.00001 -0.00021 0.00000 -0.00021 2.85225 R3 3.36530 -0.00113 0.00075 -0.00044 0.00032 3.36562 R4 3.36166 0.00102 0.00092 -0.00033 0.00059 3.36225 R5 2.87663 0.00003 0.00040 -0.00012 0.00028 2.87692 R6 2.85253 0.00001 0.00004 0.00003 0.00007 2.85260 R7 2.05014 -0.00002 -0.00005 -0.00001 -0.00007 2.05007 R8 2.05313 -0.00001 -0.00003 -0.00002 -0.00005 2.05308 R9 2.82419 0.00004 0.00010 0.00005 0.00016 2.82435 R10 2.64197 0.00001 0.00012 -0.00007 0.00005 2.64202 R11 2.63406 -0.00000 0.00011 -0.00009 0.00003 2.63409 R12 2.62428 0.00004 0.00006 0.00001 0.00007 2.62435 R13 2.04902 -0.00000 0.00001 -0.00001 0.00000 2.04902 R14 2.63083 0.00002 0.00012 -0.00004 0.00007 2.63091 R15 2.04769 -0.00000 -0.00001 -0.00001 -0.00001 2.04768 R16 2.62607 0.00002 0.00009 -0.00003 0.00006 2.62613 R17 2.04738 -0.00000 -0.00001 -0.00000 -0.00001 2.04737 R18 2.63020 0.00003 0.00009 -0.00001 0.00008 2.63029 R19 2.04774 -0.00000 -0.00001 -0.00000 -0.00001 2.04773 R20 2.04747 -0.00001 -0.00002 0.00000 -0.00002 2.04745 R21 2.06489 0.00000 -0.00003 0.00002 -0.00001 2.06488 R22 2.05973 -0.00001 -0.00002 -0.00002 -0.00003 2.05969 R23 2.06432 -0.00000 0.00001 -0.00001 -0.00000 2.06432 R24 5.55899 0.00008 0.00016 0.00043 0.00059 5.55958 A1 2.06235 -0.00004 0.00019 -0.00019 0.00000 2.06236 A2 2.09673 -0.00004 0.00018 -0.00026 -0.00008 2.09665 A3 2.08578 -0.00001 0.00039 -0.00029 0.00010 2.08587 A4 2.06695 -0.00006 0.00021 -0.00018 0.00003 2.06697 A5 2.15340 -0.00000 0.00017 -0.00020 -0.00002 2.15338 A6 1.95235 0.00002 0.00032 0.00003 0.00035 1.95270 A7 2.13041 -0.00004 -0.00020 -0.00021 -0.00041 2.12999 A8 1.99961 0.00004 0.00011 0.00026 0.00036 1.99997 A9 1.99513 -0.00001 -0.00014 0.00005 -0.00008 1.99505 A10 1.94747 0.00003 0.00008 0.00027 0.00035 1.94783 A11 2.15298 -0.00001 0.00002 -0.00014 -0.00012 2.15286 A12 1.98721 0.00003 -0.00029 0.00030 0.00002 1.98722 A13 2.16856 -0.00001 -0.00018 -0.00000 -0.00019 2.16837 A14 1.98574 -0.00002 0.00021 -0.00023 -0.00002 1.98573 A15 2.08017 -0.00004 -0.00007 -0.00008 -0.00015 2.08001 A16 2.13155 0.00003 0.00014 0.00002 0.00016 2.13171 A17 2.07107 0.00001 -0.00006 0.00006 -0.00000 2.07107 A18 2.10720 0.00000 0.00006 -0.00003 0.00003 2.10723 A19 2.08497 0.00000 -0.00002 0.00004 0.00002 2.08499 A20 2.09100 -0.00001 -0.00004 -0.00001 -0.00005 2.09095 A21 2.09679 -0.00001 -0.00002 -0.00001 -0.00003 2.09676 A22 2.09041 0.00000 0.00006 -0.00002 0.00004 2.09044 A23 2.09598 0.00000 -0.00004 0.00004 -0.00001 2.09597 A24 2.08707 -0.00000 -0.00001 0.00001 -0.00000 2.08707 A25 2.09784 0.00000 -0.00003 0.00002 -0.00001 2.09783 A26 2.09827 -0.00000 0.00004 -0.00003 0.00001 2.09828 A27 2.09747 0.00000 0.00001 -0.00000 0.00001 2.09748 A28 2.09635 0.00000 -0.00002 0.00001 -0.00001 2.09635 A29 2.08936 -0.00000 0.00001 -0.00001 -0.00000 2.08936 A30 2.10675 -0.00000 0.00002 -0.00003 -0.00001 2.10674 A31 2.09173 0.00001 0.00006 0.00005 0.00010 2.09183 A32 2.08469 -0.00001 -0.00008 -0.00002 -0.00010 2.08460 A33 1.91970 -0.00001 -0.00003 -0.00007 -0.00010 1.91960 A34 1.95064 0.00000 0.00013 -0.00005 0.00008 1.95073 A35 1.93504 0.00001 -0.00019 0.00016 -0.00004 1.93500 A36 1.88704 0.00001 -0.00002 0.00005 0.00004 1.88708 A37 1.88513 0.00000 0.00005 -0.00004 0.00001 1.88514 A38 1.88429 -0.00000 0.00006 -0.00005 0.00001 1.88430 D1 -2.43255 -0.00004 0.00002 -0.00044 -0.00042 -2.43297 D2 0.05828 -0.00004 0.00052 -0.00058 -0.00005 0.05823 D3 0.04993 0.00001 -0.00067 -0.00005 -0.00071 0.04921 D4 2.54076 0.00002 -0.00016 -0.00019 -0.00035 2.54041 D5 2.55743 0.00002 0.00022 -0.00009 0.00014 2.55757 D6 0.09286 0.00002 -0.00033 0.00013 -0.00020 0.09267 D7 0.08512 -0.00003 0.00055 -0.00044 0.00010 0.08523 D8 -2.37944 -0.00003 -0.00001 -0.00023 -0.00023 -2.37968 D9 -0.19208 0.00001 0.00009 0.00029 0.00038 -0.19171 D10 2.36578 0.00001 -0.00032 0.00034 0.00002 2.36580 D11 -2.72529 0.00001 0.00052 0.00009 0.00061 -2.72467 D12 -0.16743 0.00001 0.00012 0.00014 0.00026 -0.16717 D13 -2.76095 0.00001 0.00053 0.00004 0.00057 -2.76038 D14 -0.66474 0.00002 0.00058 0.00003 0.00061 -0.66413 D15 1.43843 0.00002 0.00061 0.00004 0.00065 1.43908 D16 -1.48913 -0.00002 0.00022 -0.00006 0.00015 -1.48897 D17 0.60709 -0.00001 0.00026 -0.00008 0.00018 0.60727 D18 2.71025 -0.00001 0.00029 -0.00006 0.00023 2.71048 D19 1.04549 0.00000 -0.00014 0.00020 0.00006 1.04555 D20 -3.14148 0.00000 -0.00009 0.00018 0.00009 -3.14139 D21 -1.03831 0.00000 -0.00007 0.00020 0.00013 -1.03818 D22 1.46985 0.00002 0.00147 0.00025 0.00172 1.47157 D23 -1.70232 0.00002 0.00170 0.00011 0.00181 -1.70050 D24 2.74321 -0.00000 0.00151 0.00009 0.00160 2.74481 D25 -0.42896 -0.00000 0.00174 -0.00005 0.00169 -0.42726 D26 -0.98169 0.00001 0.00095 0.00030 0.00125 -0.98043 D27 2.12933 0.00001 0.00119 0.00016 0.00135 2.13068 D28 3.11936 0.00000 0.00038 -0.00017 0.00022 3.11958 D29 -0.02897 0.00000 0.00035 -0.00014 0.00022 -0.02875 D30 0.00728 0.00000 0.00016 -0.00003 0.00012 0.00740 D31 -3.14105 0.00000 0.00013 -0.00001 0.00012 -3.14093 D32 -3.11699 -0.00000 -0.00041 0.00017 -0.00024 -3.11723 D33 0.01847 -0.00000 -0.00041 0.00013 -0.00028 0.01819 D34 -0.00582 -0.00000 -0.00018 0.00003 -0.00015 -0.00597 D35 3.12964 -0.00000 -0.00018 -0.00001 -0.00018 3.12945 D36 -0.00361 -0.00000 -0.00005 0.00002 -0.00003 -0.00364 D37 3.13594 0.00000 -0.00004 0.00004 0.00001 3.13594 D38 -3.13844 -0.00000 -0.00002 -0.00001 -0.00002 -3.13847 D39 0.00111 0.00000 -0.00001 0.00001 0.00001 0.00111 D40 -0.00164 -0.00000 -0.00004 -0.00001 -0.00005 -0.00168 D41 3.14141 -0.00000 0.00003 -0.00005 -0.00002 3.14138 D42 -3.14118 -0.00000 -0.00005 -0.00003 -0.00008 -3.14126 D43 0.00187 -0.00000 0.00002 -0.00007 -0.00006 0.00181 D44 0.00309 0.00000 0.00001 0.00001 0.00002 0.00311 D45 -3.13654 0.00000 0.00009 -0.00003 0.00006 -3.13648 D46 -3.13996 0.00000 -0.00005 0.00005 -0.00000 -3.13996 D47 0.00360 0.00000 0.00003 0.00001 0.00004 0.00364 D48 0.00069 0.00000 0.00010 -0.00002 0.00008 0.00077 D49 -3.13478 0.00000 0.00009 0.00002 0.00011 -3.13467 D50 3.14033 0.00000 0.00002 0.00002 0.00004 3.14037 D51 0.00485 0.00000 0.00001 0.00006 0.00007 0.00493 Item Value Threshold Converged? Maximum Force 0.001131 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.003072 0.001800 NO RMS Displacement 0.001143 0.001200 YES Predicted change in Energy=-3.035575D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022660 0.041365 0.126943 2 6 0 0.028242 0.092440 1.623165 3 6 0 1.314604 -0.047901 0.821123 4 1 0 1.876778 0.876984 0.726770 5 6 0 2.167249 -1.275328 0.807245 6 6 0 3.023268 -1.498349 -0.275420 7 6 0 3.848708 -2.614645 -0.309359 8 6 0 3.835154 -3.526214 0.742840 9 6 0 2.992505 -3.310420 1.826633 10 6 0 2.164890 -2.191738 1.857550 11 1 0 1.517374 -2.031815 2.711388 12 1 0 2.978459 -4.011872 2.652455 13 1 0 4.478564 -4.397521 0.717297 14 1 0 4.502282 -2.774950 -1.158653 15 1 0 3.036069 -0.793399 -1.099177 16 6 0 -0.285437 1.333662 2.422951 17 1 0 0.173748 1.266463 3.412192 18 1 0 0.089147 2.233836 1.935765 19 1 0 -1.363461 1.447440 2.557999 20 1 0 -0.327053 -0.829334 2.071499 21 17 0 -0.710787 -1.410412 -0.641704 22 17 0 -0.397076 1.510276 -0.804589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497959 0.000000 3 C 1.509348 1.522398 0.000000 4 H 2.160074 2.199118 1.086441 0.000000 5 C 2.644276 2.666809 1.494581 2.173315 0.000000 6 C 3.436611 3.886569 2.495143 2.821530 1.398095 7 C 4.715107 5.065463 3.779927 4.141684 2.422370 8 C 5.290527 5.325618 4.296273 4.819092 2.802239 9 C 4.818156 4.517490 3.804002 4.470895 2.421115 10 C 3.573112 3.136506 2.528479 3.283097 1.393899 11 H 3.653647 2.813219 2.747751 3.539632 2.149505 12 H 5.640360 5.158352 4.672821 5.368694 3.398755 13 H 6.349271 6.386370 5.379649 5.881308 3.885661 14 H 5.482654 5.998123 4.638707 4.876957 3.400882 15 H 3.399416 4.152455 2.684541 2.732804 2.149778 16 C 2.647780 1.509531 2.652301 2.785814 3.928486 17 H 3.511738 2.144789 3.121337 3.203669 4.149759 18 H 2.844516 2.164949 2.819662 2.549184 4.231583 19 H 3.112045 2.155638 3.524885 3.765364 4.790044 20 H 2.152224 1.084852 2.206607 3.094622 2.831747 21 Cl 1.781009 2.816800 2.845788 3.714889 3.225026 22 Cl 1.779224 2.843439 2.828551 2.813633 4.115016 6 7 8 9 10 6 C 0.000000 7 C 1.388747 0.000000 8 C 2.410030 1.392215 0.000000 9 C 2.775459 2.404090 1.389688 0.000000 10 C 2.401491 2.776615 2.411055 1.391888 0.000000 11 H 3.387229 3.860015 3.388290 2.143276 1.083463 12 H 3.859049 3.388498 2.148586 1.083612 2.146312 13 H 3.392429 2.151602 1.083423 2.149601 3.393927 14 H 2.144130 1.083585 2.150611 3.387932 3.860183 15 H 1.084294 2.145024 3.391141 3.859748 3.384751 16 C 5.123380 6.336071 6.589418 5.715592 4.330384 17 H 5.418711 6.512931 6.595535 5.604217 4.282606 18 H 5.237138 6.533196 6.973795 6.259407 4.888817 19 H 5.995775 7.203400 7.420083 6.492039 5.116982 20 H 4.144907 5.127650 5.134439 4.151531 2.848105 21 Cl 3.753007 4.727539 5.201842 4.839121 3.889250 22 Cl 4.585913 5.940278 6.758146 6.453812 5.230254 11 12 13 14 15 11 H 0.000000 12 H 2.461477 0.000000 13 H 4.282710 2.478684 0.000000 14 H 4.943596 4.286788 2.480421 0.000000 15 H 4.284917 4.943341 4.286031 2.465737 0.000000 16 C 3.828806 6.267410 7.645353 7.254711 5.287927 17 H 3.629752 6.025316 7.607537 7.480765 5.726113 18 H 4.564779 6.918861 8.045281 7.357929 5.201863 19 H 4.519729 6.976050 8.466464 8.127055 6.144278 20 H 2.292887 4.625200 6.136756 6.127135 4.622236 21 Cl 4.073582 5.588346 6.139957 5.413436 3.824777 22 Cl 5.345430 7.337541 7.809614 6.518607 4.144899 16 17 18 19 20 16 C 0.000000 17 H 1.092687 0.000000 18 H 1.089944 1.767146 0.000000 19 H 1.092392 1.767883 1.765125 0.000000 20 H 2.191758 2.537839 3.094294 2.548435 0.000000 21 Cl 4.135575 4.937827 4.534731 4.339516 2.801138 22 Cl 3.234296 4.262221 2.875672 3.499263 3.708174 21 22 21 Cl 0.000000 22 Cl 2.942001 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421083 -0.192147 0.129691 2 6 0 -1.243679 1.282315 0.325577 3 6 0 -0.331174 0.525034 -0.629177 4 1 0 -0.589641 0.651022 -1.676877 5 6 0 1.125795 0.291054 -0.391965 6 6 0 1.758456 -0.776276 -1.036336 7 6 0 3.116337 -1.007734 -0.859688 8 6 0 3.866761 -0.171567 -0.037525 9 6 0 3.248725 0.895929 0.602567 10 6 0 1.887285 1.124841 0.425279 11 1 0 1.418968 1.964431 0.924937 12 1 0 3.825531 1.554983 1.240655 13 1 0 4.926128 -0.351339 0.101141 14 1 0 3.589742 -1.842704 -1.362549 15 1 0 1.178577 -1.432634 -1.675575 16 6 0 -2.236193 2.310178 -0.161349 17 1 0 -1.747627 3.282259 -0.262962 18 1 0 -2.656549 2.039147 -1.129760 19 1 0 -3.061781 2.419354 0.545618 20 1 0 -0.799222 1.511699 1.288253 21 17 0 -0.986443 -1.277022 1.473614 22 17 0 -2.820116 -0.810389 -0.779221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2814332 0.4368628 0.4015762 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.5209184359 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.73D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000082 -0.000005 -0.000031 Ang= -0.01 deg. 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) = -1307.61595037 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000329559 -0.001728403 -0.000021089 2 6 0.000029394 -0.000056455 -0.000054603 3 6 -0.000027089 0.000052427 0.000020246 4 1 0.000023857 -0.000019522 -0.000021230 5 6 0.000014164 -0.000031537 0.000018324 6 6 -0.000007481 0.000018692 0.000008918 7 6 0.000000459 -0.000013239 0.000011103 8 6 -0.000006902 0.000013578 -0.000002823 9 6 0.000010152 0.000002466 -0.000010950 10 6 -0.000010806 0.000009353 -0.000027026 11 1 0.000003444 -0.000003671 0.000001138 12 1 -0.000002231 0.000000482 -0.000000078 13 1 -0.000002101 -0.000002208 0.000000977 14 1 -0.000000411 0.000003850 0.000000095 15 1 0.000000906 -0.000001403 0.000000851 16 6 -0.000002143 0.000013598 -0.000023613 17 1 0.000001492 -0.000004359 0.000006181 18 1 -0.000003190 -0.000003912 -0.000005425 19 1 0.000003374 0.000008463 0.000006316 20 1 -0.000015334 0.000007697 -0.000000739 21 17 0.000482909 0.000881105 0.000548122 22 17 -0.000162902 0.000853000 -0.000454692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001728403 RMS 0.000285633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001179995 RMS 0.000143004 Search for a local minimum. Step number 15 out of a maximum of 123 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 6 7 8 9 10 11 12 13 14 15 DE= -4.02D-07 DEPred=-3.04D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 4.46D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00389 0.00483 0.01863 0.02007 0.02008 Eigenvalues --- 0.02590 0.02780 0.02833 0.02839 0.02848 Eigenvalues --- 0.02856 0.02860 0.02862 0.02866 0.03772 Eigenvalues --- 0.04252 0.04915 0.05063 0.05522 0.05694 Eigenvalues --- 0.08450 0.10409 0.14758 0.15655 0.15930 Eigenvalues --- 0.15994 0.16000 0.16001 0.16002 0.16044 Eigenvalues --- 0.16202 0.16841 0.19116 0.21984 0.22006 Eigenvalues --- 0.23025 0.23392 0.23718 0.24634 0.25340 Eigenvalues --- 0.29953 0.31831 0.32211 0.32272 0.32337 Eigenvalues --- 0.33257 0.33264 0.33271 0.33358 0.33510 Eigenvalues --- 0.34531 0.34609 0.37283 0.50357 0.50486 Eigenvalues --- 0.55656 0.56376 0.56798 0.57342 6.78966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.18562718D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.68239 -1.60521 -0.07718 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00230583 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83073 -0.00007 0.00018 -0.00020 -0.00002 2.83071 R2 2.85225 -0.00001 -0.00045 0.00018 -0.00026 2.85199 R3 3.36562 -0.00118 0.00066 -0.00055 0.00011 3.36573 R4 3.36225 0.00094 0.00116 -0.00043 0.00073 3.36298 R5 2.87692 -0.00000 0.00057 -0.00025 0.00032 2.87724 R6 2.85260 0.00000 0.00013 -0.00002 0.00011 2.85271 R7 2.05007 -0.00000 -0.00013 0.00002 -0.00011 2.04997 R8 2.05308 -0.00000 -0.00010 0.00001 -0.00008 2.05299 R9 2.82435 0.00000 0.00031 -0.00005 0.00026 2.82461 R10 2.64202 -0.00002 0.00010 -0.00005 0.00005 2.64207 R11 2.63409 -0.00003 0.00006 -0.00006 -0.00000 2.63409 R12 2.62435 -0.00000 0.00014 -0.00003 0.00011 2.62446 R13 2.04902 -0.00000 0.00000 -0.00001 -0.00000 2.04902 R14 2.63091 -0.00001 0.00014 -0.00006 0.00008 2.63099 R15 2.04768 -0.00000 -0.00003 0.00001 -0.00002 2.04766 R16 2.62613 -0.00001 0.00012 -0.00005 0.00007 2.62620 R17 2.04737 0.00000 -0.00002 0.00001 -0.00001 2.04736 R18 2.63029 -0.00000 0.00017 -0.00004 0.00012 2.63041 R19 2.04773 -0.00000 -0.00003 0.00001 -0.00002 2.04771 R20 2.04745 -0.00000 -0.00004 0.00000 -0.00003 2.04741 R21 2.06488 0.00001 -0.00003 0.00002 -0.00001 2.06487 R22 2.05969 -0.00000 -0.00006 0.00001 -0.00005 2.05964 R23 2.06432 -0.00000 -0.00000 0.00000 0.00000 2.06432 R24 5.55958 0.00005 0.00108 -0.00019 0.00089 5.56047 A1 2.06236 -0.00005 0.00003 -0.00000 0.00003 2.06238 A2 2.09665 -0.00005 -0.00012 -0.00003 -0.00015 2.09650 A3 2.08587 -0.00005 0.00022 -0.00029 -0.00007 2.08580 A4 2.06697 -0.00006 0.00006 -0.00015 -0.00009 2.06688 A5 2.15338 -0.00002 -0.00001 -0.00019 -0.00020 2.15318 A6 1.95270 0.00000 0.00069 -0.00009 0.00060 1.95330 A7 2.12999 -0.00002 -0.00076 0.00007 -0.00069 2.12930 A8 1.99997 0.00001 0.00064 -0.00004 0.00061 2.00058 A9 1.99505 0.00001 -0.00017 0.00008 -0.00009 1.99496 A10 1.94783 0.00001 0.00068 -0.00006 0.00062 1.94845 A11 2.15286 0.00001 -0.00021 -0.00007 -0.00028 2.15258 A12 1.98722 0.00002 -0.00003 0.00020 0.00017 1.98739 A13 2.16837 0.00001 -0.00036 0.00021 -0.00015 2.16822 A14 1.98573 -0.00002 -0.00001 -0.00017 -0.00018 1.98554 A15 2.08001 -0.00002 -0.00029 -0.00002 -0.00030 2.07971 A16 2.13171 0.00002 0.00030 0.00000 0.00030 2.13202 A17 2.07107 0.00001 -0.00001 0.00001 0.00000 2.07107 A18 2.10723 -0.00000 0.00006 -0.00001 0.00005 2.10727 A19 2.08499 0.00000 0.00005 -0.00000 0.00004 2.08503 A20 2.09095 -0.00000 -0.00011 0.00002 -0.00009 2.09086 A21 2.09676 -0.00000 -0.00006 0.00001 -0.00005 2.09671 A22 2.09044 -0.00000 0.00007 -0.00003 0.00004 2.09049 A23 2.09597 0.00000 -0.00002 0.00003 0.00001 2.09598 A24 2.08707 -0.00000 -0.00000 -0.00000 -0.00001 2.08707 A25 2.09783 0.00000 -0.00003 0.00002 -0.00000 2.09782 A26 2.09828 -0.00000 0.00003 -0.00002 0.00001 2.09829 A27 2.09748 0.00000 0.00002 0.00001 0.00003 2.09750 A28 2.09635 0.00000 -0.00001 0.00001 -0.00001 2.09634 A29 2.08936 -0.00000 -0.00001 -0.00002 -0.00002 2.08934 A30 2.10674 -0.00000 -0.00001 -0.00001 -0.00002 2.10672 A31 2.09183 0.00001 0.00020 -0.00002 0.00018 2.09201 A32 2.08460 -0.00000 -0.00019 0.00003 -0.00016 2.08444 A33 1.91960 -0.00000 -0.00020 0.00001 -0.00019 1.91941 A34 1.95073 -0.00001 0.00017 -0.00010 0.00007 1.95080 A35 1.93500 0.00002 -0.00008 0.00014 0.00006 1.93507 A36 1.88708 0.00001 0.00007 0.00001 0.00008 1.88716 A37 1.88514 -0.00001 0.00002 -0.00003 -0.00001 1.88513 A38 1.88430 -0.00000 0.00002 -0.00003 -0.00001 1.88429 D1 -2.43297 -0.00005 -0.00076 -0.00014 -0.00090 -2.43387 D2 0.05823 -0.00005 0.00002 -0.00043 -0.00041 0.05782 D3 0.04921 0.00004 -0.00136 0.00046 -0.00090 0.04831 D4 2.54041 0.00003 -0.00058 0.00017 -0.00041 2.54000 D5 2.55757 0.00003 0.00030 -0.00032 -0.00002 2.55755 D6 0.09267 0.00004 -0.00041 0.00018 -0.00023 0.09243 D7 0.08523 -0.00004 0.00031 -0.00026 0.00004 0.08527 D8 -2.37968 -0.00003 -0.00040 0.00024 -0.00017 -2.37984 D9 -0.19171 0.00001 0.00073 -0.00001 0.00072 -0.19099 D10 2.36580 0.00001 -0.00000 0.00038 0.00037 2.36617 D11 -2.72467 -0.00000 0.00125 -0.00023 0.00102 -2.72365 D12 -0.16717 0.00001 0.00052 0.00016 0.00068 -0.16649 D13 -2.76038 0.00000 0.00112 -0.00017 0.00095 -2.75943 D14 -0.66413 0.00000 0.00118 -0.00022 0.00096 -0.66317 D15 1.43908 0.00000 0.00127 -0.00023 0.00105 1.44012 D16 -1.48897 -0.00000 0.00031 -0.00000 0.00030 -1.48867 D17 0.60727 -0.00000 0.00037 -0.00005 0.00032 0.60759 D18 2.71048 -0.00000 0.00046 -0.00006 0.00040 2.71088 D19 1.04555 0.00001 0.00004 0.00018 0.00022 1.04578 D20 -3.14139 0.00000 0.00010 0.00013 0.00024 -3.14115 D21 -1.03818 0.00000 0.00019 0.00012 0.00032 -1.03786 D22 1.47157 0.00002 0.00323 0.00012 0.00335 1.47492 D23 -1.70050 0.00002 0.00342 0.00006 0.00348 -1.69703 D24 2.74481 -0.00001 0.00300 0.00010 0.00310 2.74791 D25 -0.42726 -0.00001 0.00320 0.00003 0.00323 -0.42403 D26 -0.98043 0.00001 0.00227 0.00059 0.00286 -0.97757 D27 2.13068 0.00001 0.00246 0.00053 0.00299 2.13367 D28 3.11958 -0.00000 0.00043 -0.00014 0.00030 3.11988 D29 -0.02875 0.00000 0.00043 -0.00012 0.00031 -0.02844 D30 0.00740 -0.00000 0.00024 -0.00007 0.00017 0.00757 D31 -3.14093 0.00000 0.00024 -0.00006 0.00018 -3.14075 D32 -3.11723 0.00000 -0.00048 0.00016 -0.00032 -3.11755 D33 0.01819 0.00000 -0.00055 0.00015 -0.00040 0.01779 D34 -0.00597 0.00000 -0.00029 0.00009 -0.00020 -0.00616 D35 3.12945 -0.00000 -0.00036 0.00008 -0.00028 3.12917 D36 -0.00364 0.00000 -0.00005 0.00002 -0.00003 -0.00367 D37 3.13594 0.00000 0.00001 0.00003 0.00004 3.13598 D38 -3.13847 -0.00000 -0.00005 0.00000 -0.00005 -3.13851 D39 0.00111 0.00000 0.00001 0.00001 0.00002 0.00114 D40 -0.00168 -0.00000 -0.00009 0.00002 -0.00007 -0.00176 D41 3.14138 -0.00000 -0.00004 -0.00000 -0.00005 3.14134 D42 -3.14126 -0.00000 -0.00015 0.00001 -0.00014 -3.14140 D43 0.00181 -0.00000 -0.00010 -0.00001 -0.00012 0.00170 D44 0.00311 0.00000 0.00004 0.00000 0.00004 0.00315 D45 -3.13648 -0.00000 0.00012 -0.00004 0.00008 -3.13640 D46 -3.13996 0.00000 -0.00001 0.00002 0.00002 -3.13994 D47 0.00364 0.00000 0.00007 -0.00002 0.00005 0.00369 D48 0.00077 -0.00000 0.00015 -0.00006 0.00009 0.00086 D49 -3.13467 0.00000 0.00022 -0.00005 0.00017 -3.13450 D50 3.14037 0.00000 0.00007 -0.00001 0.00006 3.14042 D51 0.00493 0.00000 0.00014 -0.00000 0.00014 0.00506 Item Value Threshold Converged? Maximum Force 0.001180 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.005769 0.001800 NO RMS Displacement 0.002306 0.001200 NO Predicted change in Energy=-4.550317D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023839 0.039795 0.127881 2 6 0 0.028278 0.092555 1.623990 3 6 0 1.314051 -0.048076 0.820732 4 1 0 1.876126 0.876702 0.725256 5 6 0 2.166998 -1.275465 0.807192 6 6 0 3.024707 -1.497063 -0.274464 7 6 0 3.850342 -2.613281 -0.308604 8 6 0 3.835272 -3.526181 0.742477 9 6 0 2.991012 -3.311732 1.825334 10 6 0 2.163245 -2.193088 1.856433 11 1 0 1.514677 -2.034315 2.709663 12 1 0 2.975831 -4.014160 2.650291 13 1 0 4.478753 -4.397424 0.716801 14 1 0 4.505244 -2.772443 -1.157075 15 1 0 3.038755 -0.791093 -1.097325 16 6 0 -0.284335 1.335007 2.422387 17 1 0 0.176444 1.269182 3.410974 18 1 0 0.089351 2.234500 1.933320 19 1 0 -1.362151 1.448875 2.559025 20 1 0 -0.326436 -0.828453 2.074218 21 17 0 -0.711883 -1.413212 -0.638651 22 17 0 -0.399872 1.507941 -0.804944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497946 0.000000 3 C 1.509210 1.522568 0.000000 4 H 2.160355 2.199353 1.086397 0.000000 5 C 2.644076 2.666976 1.494719 2.173279 0.000000 6 C 3.437651 3.887107 2.495067 2.820183 1.398124 7 C 4.715784 5.066029 3.780007 4.140819 2.422479 8 C 5.290241 5.325929 4.296498 4.819121 2.802330 9 C 4.816992 4.517467 3.804323 4.471702 2.421156 10 C 3.571693 3.136284 2.528810 3.284144 1.393898 11 H 3.651652 2.812764 2.748355 3.541544 2.149598 12 H 5.638717 5.158146 4.673181 5.369882 3.398776 13 H 6.348943 6.386676 5.379867 5.881338 3.885745 14 H 5.483829 5.998813 4.638707 4.875622 3.400982 15 H 3.401615 4.153235 2.684329 2.730393 2.149828 16 C 2.647677 1.509587 2.651992 2.785299 3.928416 17 H 3.511439 2.144695 3.120685 3.202505 4.149363 18 H 2.844143 2.165027 2.819201 2.548646 4.231386 19 H 3.112402 2.155733 3.524852 3.765173 4.790181 20 H 2.152591 1.084796 2.207128 3.094920 2.832382 21 Cl 1.781069 2.816863 2.845664 3.715069 3.224499 22 Cl 1.779611 2.843651 2.828700 2.814274 4.115234 6 7 8 9 10 6 C 0.000000 7 C 1.388806 0.000000 8 C 2.410084 1.392259 0.000000 9 C 2.775483 2.404157 1.389727 0.000000 10 C 2.401517 2.776733 2.411163 1.391952 0.000000 11 H 3.387306 3.860113 3.388310 2.143222 1.083444 12 H 3.859062 3.388553 2.148608 1.083600 2.146348 13 H 3.392485 2.151632 1.083416 2.149638 3.394029 14 H 2.144198 1.083573 2.150646 3.387992 3.860289 15 H 1.084293 2.145023 3.391167 3.859771 3.384788 16 C 5.122830 6.335839 6.589721 5.716342 4.331098 17 H 5.417302 6.512013 6.595711 5.605428 4.283840 18 H 5.235951 6.532401 6.973914 6.260350 4.889834 19 H 5.995976 7.203784 7.420528 6.492435 5.117221 20 H 4.146504 5.129223 5.135278 4.151395 2.847485 21 Cl 3.755231 4.728953 5.200843 4.836014 3.885873 22 Cl 4.586850 5.940972 6.758205 6.453348 5.229733 11 12 13 14 15 11 H 0.000000 12 H 2.461358 0.000000 13 H 4.282701 2.478719 0.000000 14 H 4.943681 4.286840 2.480459 0.000000 15 H 4.285040 4.943353 4.286055 2.465746 0.000000 16 C 3.830314 6.268510 7.645705 7.254224 5.286928 17 H 3.632602 6.027346 7.607815 7.479325 5.723838 18 H 4.566951 6.920373 8.045445 7.356638 5.199808 19 H 4.520116 6.976472 8.466945 8.127438 6.144455 20 H 2.290762 4.624452 6.137587 6.129068 4.624347 21 Cl 4.068728 5.584022 6.138849 5.416150 3.829451 22 Cl 5.344673 7.336731 7.809611 6.519650 4.146709 16 17 18 19 20 16 C 0.000000 17 H 1.092682 0.000000 18 H 1.089915 1.767169 0.000000 19 H 1.092393 1.767875 1.765098 0.000000 20 H 2.191702 2.537692 3.094255 2.548327 0.000000 21 Cl 4.135875 4.937998 4.534624 4.340452 2.801815 22 Cl 3.234026 4.261820 2.874946 3.499394 3.708598 21 22 21 Cl 0.000000 22 Cl 2.942472 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420885 -0.192162 0.130023 2 6 0 -1.244142 1.282470 0.325127 3 6 0 -0.331516 0.524845 -0.629509 4 1 0 -0.589756 0.650506 -1.677259 5 6 0 1.125635 0.291286 -0.392138 6 6 0 1.759041 -0.774055 -1.039127 7 6 0 3.116961 -1.005585 -0.862403 8 6 0 3.866662 -0.171385 -0.037513 9 6 0 3.247893 0.894219 0.605103 10 6 0 1.886415 1.123194 0.427675 11 1 0 1.417755 1.961419 0.929260 12 1 0 3.824125 1.551763 1.245245 13 1 0 4.926000 -0.351194 0.101272 14 1 0 3.590934 -1.838964 -1.367337 15 1 0 1.179787 -1.428858 -1.680522 16 6 0 -2.236932 2.309497 -0.163174 17 1 0 -1.748409 3.281466 -0.266013 18 1 0 -2.657272 2.037151 -1.131191 19 1 0 -3.062522 2.419539 0.543659 20 1 0 -0.799973 1.513195 1.287552 21 17 0 -0.985371 -1.276229 1.474394 22 17 0 -2.820244 -0.811416 -0.778456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2813971 0.4367692 0.4016752 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.5031385513 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.73D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000062 -0.000018 -0.000102 Ang= -0.01 deg. 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) = -1307.61595102 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000403260 -0.001640518 -0.000088026 2 6 0.000108187 0.000076241 -0.000098140 3 6 -0.000003689 -0.000120060 0.000120902 4 1 0.000002265 0.000007550 -0.000036491 5 6 0.000012614 0.000027389 -0.000007575 6 6 0.000019527 -0.000034831 0.000017487 7 6 -0.000039404 0.000004441 0.000060990 8 6 -0.000032976 0.000046848 -0.000004524 9 6 0.000007225 0.000043563 -0.000049608 10 6 0.000031780 -0.000031565 -0.000038520 11 1 -0.000008817 0.000003580 -0.000001211 12 1 -0.000002280 -0.000002881 0.000005114 13 1 0.000000927 -0.000004870 0.000002989 14 1 0.000001242 0.000004089 -0.000006843 15 1 -0.000005084 0.000002548 0.000001618 16 6 -0.000028076 -0.000028327 -0.000008796 17 1 0.000000598 0.000006143 0.000012234 18 1 0.000005446 0.000001697 -0.000011270 19 1 0.000002142 0.000007282 0.000004421 20 1 -0.000011682 -0.000031369 -0.000024596 21 17 0.000489696 0.000930383 0.000553752 22 17 -0.000146383 0.000732669 -0.000403907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640518 RMS 0.000277328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001182592 RMS 0.000139313 Search for a local minimum. Step number 16 out of a maximum of 123 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 6 7 8 9 10 11 12 13 14 15 16 DE= -6.47D-07 DEPred=-4.55D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 8.53D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00284 0.00464 0.01900 0.02007 0.02055 Eigenvalues --- 0.02719 0.02790 0.02833 0.02839 0.02849 Eigenvalues --- 0.02856 0.02860 0.02862 0.02865 0.03709 Eigenvalues --- 0.04217 0.04761 0.05087 0.05522 0.05695 Eigenvalues --- 0.08518 0.10341 0.14987 0.15550 0.15939 Eigenvalues --- 0.15994 0.16000 0.16001 0.16002 0.16046 Eigenvalues --- 0.16111 0.17412 0.19167 0.21984 0.22020 Eigenvalues --- 0.23078 0.23311 0.23721 0.24537 0.25178 Eigenvalues --- 0.29579 0.31003 0.32196 0.32272 0.32350 Eigenvalues --- 0.33257 0.33265 0.33271 0.33345 0.33497 Eigenvalues --- 0.34446 0.34607 0.35962 0.50355 0.50473 Eigenvalues --- 0.55919 0.56272 0.56831 0.59415 4.89575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.25870654D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.61146 -1.61146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00385431 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83071 -0.00009 -0.00004 -0.00020 -0.00024 2.83047 R2 2.85199 0.00002 -0.00042 0.00022 -0.00020 2.85180 R3 3.36573 -0.00118 0.00018 -0.00062 -0.00044 3.36529 R4 3.36298 0.00085 0.00118 -0.00049 0.00069 3.36366 R5 2.87724 -0.00004 0.00052 -0.00034 0.00018 2.87742 R6 2.85271 -0.00001 0.00017 -0.00004 0.00013 2.85283 R7 2.04997 0.00002 -0.00017 0.00006 -0.00011 2.04986 R8 2.05299 0.00001 -0.00014 0.00004 -0.00010 2.05289 R9 2.82461 -0.00006 0.00042 -0.00016 0.00026 2.82487 R10 2.64207 -0.00004 0.00009 -0.00007 0.00002 2.64209 R11 2.63409 -0.00005 -0.00000 -0.00006 -0.00006 2.63402 R12 2.62446 -0.00006 0.00018 -0.00008 0.00010 2.62456 R13 2.04902 0.00000 -0.00000 0.00000 -0.00000 2.04901 R14 2.63099 -0.00005 0.00013 -0.00009 0.00004 2.63103 R15 2.04766 0.00001 -0.00004 0.00001 -0.00002 2.04763 R16 2.62620 -0.00005 0.00012 -0.00008 0.00004 2.62624 R17 2.04736 0.00000 -0.00002 0.00001 -0.00001 2.04735 R18 2.63041 -0.00006 0.00020 -0.00010 0.00010 2.63051 R19 2.04771 0.00001 -0.00003 0.00001 -0.00002 2.04769 R20 2.04741 0.00000 -0.00006 0.00001 -0.00004 2.04737 R21 2.06487 0.00001 -0.00001 0.00002 0.00001 2.06488 R22 2.05964 0.00001 -0.00009 0.00003 -0.00006 2.05958 R23 2.06432 -0.00000 0.00000 -0.00001 -0.00000 2.06432 R24 5.56047 -0.00000 0.00143 -0.00062 0.00081 5.56128 A1 2.06238 -0.00005 0.00004 -0.00000 0.00004 2.06242 A2 2.09650 -0.00006 -0.00024 -0.00000 -0.00024 2.09626 A3 2.08580 -0.00008 -0.00012 -0.00011 -0.00023 2.08557 A4 2.06688 -0.00004 -0.00015 -0.00005 -0.00020 2.06669 A5 2.15318 -0.00002 -0.00032 -0.00004 -0.00035 2.15283 A6 1.95330 -0.00001 0.00097 -0.00035 0.00061 1.95392 A7 2.12930 0.00000 -0.00111 0.00025 -0.00086 2.12844 A8 2.00058 -0.00003 0.00098 -0.00014 0.00083 2.00141 A9 1.99496 0.00003 -0.00015 0.00008 -0.00007 1.99488 A10 1.94845 -0.00001 0.00100 -0.00028 0.00072 1.94916 A11 2.15258 0.00003 -0.00045 0.00008 -0.00037 2.15221 A12 1.98739 -0.00001 0.00027 0.00008 0.00036 1.98775 A13 2.16822 0.00004 -0.00024 0.00028 0.00004 2.16826 A14 1.98554 -0.00002 -0.00029 -0.00011 -0.00040 1.98515 A15 2.07971 -0.00000 -0.00049 0.00002 -0.00046 2.07925 A16 2.13202 0.00000 0.00049 -0.00003 0.00046 2.13248 A17 2.07107 -0.00000 0.00000 0.00000 0.00001 2.07108 A18 2.10727 -0.00001 0.00008 -0.00002 0.00005 2.10733 A19 2.08503 -0.00000 0.00007 -0.00002 0.00005 2.08508 A20 2.09086 0.00001 -0.00014 0.00004 -0.00010 2.09076 A21 2.09671 0.00001 -0.00008 0.00002 -0.00006 2.09665 A22 2.09049 -0.00001 0.00007 -0.00004 0.00002 2.09051 A23 2.09598 0.00000 0.00002 0.00002 0.00004 2.09602 A24 2.08707 -0.00000 -0.00001 -0.00000 -0.00001 2.08705 A25 2.09782 0.00000 -0.00001 0.00002 0.00002 2.09784 A26 2.09829 -0.00000 0.00002 -0.00002 -0.00000 2.09829 A27 2.09750 0.00000 0.00004 0.00000 0.00004 2.09755 A28 2.09634 0.00000 -0.00001 0.00001 0.00000 2.09634 A29 2.08934 -0.00000 -0.00003 -0.00001 -0.00004 2.08929 A30 2.10672 -0.00000 -0.00003 0.00000 -0.00003 2.10669 A31 2.09201 -0.00001 0.00029 -0.00006 0.00023 2.09224 A32 2.08444 0.00001 -0.00026 0.00006 -0.00020 2.08424 A33 1.91941 0.00001 -0.00031 0.00010 -0.00021 1.91919 A34 1.95080 -0.00002 0.00011 -0.00011 0.00001 1.95080 A35 1.93507 0.00001 0.00010 0.00006 0.00016 1.93523 A36 1.88716 0.00000 0.00012 -0.00002 0.00011 1.88726 A37 1.88513 -0.00001 -0.00001 -0.00002 -0.00003 1.88510 A38 1.88429 0.00000 -0.00001 -0.00002 -0.00003 1.88426 D1 -2.43387 -0.00004 -0.00146 0.00024 -0.00122 -2.43508 D2 0.05782 -0.00006 -0.00067 -0.00024 -0.00090 0.05691 D3 0.04831 0.00006 -0.00145 0.00054 -0.00091 0.04740 D4 2.54000 0.00005 -0.00066 0.00006 -0.00060 2.53940 D5 2.55755 0.00004 -0.00004 -0.00021 -0.00024 2.55730 D6 0.09243 0.00005 -0.00038 0.00031 -0.00007 0.09237 D7 0.08527 -0.00005 0.00007 -0.00026 -0.00019 0.08508 D8 -2.37984 -0.00003 -0.00027 0.00026 -0.00001 -2.37986 D9 -0.19099 -0.00000 0.00116 -0.00035 0.00081 -0.19018 D10 2.36617 0.00001 0.00060 0.00008 0.00068 2.36686 D11 -2.72365 -0.00002 0.00165 -0.00069 0.00096 -2.72269 D12 -0.16649 -0.00000 0.00109 -0.00026 0.00083 -0.16566 D13 -2.75943 -0.00002 0.00153 -0.00045 0.00108 -2.75835 D14 -0.66317 -0.00002 0.00155 -0.00048 0.00107 -0.66210 D15 1.44012 -0.00002 0.00168 -0.00054 0.00115 1.44127 D16 -1.48867 0.00001 0.00049 -0.00009 0.00040 -1.48827 D17 0.60759 0.00001 0.00051 -0.00011 0.00040 0.60799 D18 2.71088 0.00001 0.00064 -0.00017 0.00047 2.71135 D19 1.04578 0.00001 0.00036 0.00018 0.00054 1.04631 D20 -3.14115 0.00001 0.00038 0.00015 0.00053 -3.14061 D21 -1.03786 0.00000 0.00052 0.00009 0.00061 -1.03725 D22 1.47492 0.00000 0.00539 0.00010 0.00549 1.48040 D23 -1.69703 0.00000 0.00560 0.00007 0.00567 -1.69136 D24 2.74791 -0.00000 0.00500 0.00020 0.00520 2.75311 D25 -0.42403 -0.00000 0.00521 0.00017 0.00538 -0.41865 D26 -0.97757 0.00002 0.00461 0.00068 0.00529 -0.97228 D27 2.13367 0.00002 0.00482 0.00066 0.00548 2.13914 D28 3.11988 -0.00000 0.00048 -0.00013 0.00035 3.12022 D29 -0.02844 -0.00000 0.00050 -0.00011 0.00039 -0.02805 D30 0.00757 -0.00000 0.00027 -0.00010 0.00016 0.00773 D31 -3.14075 -0.00000 0.00029 -0.00008 0.00021 -3.14055 D32 -3.11755 0.00000 -0.00052 0.00015 -0.00037 -3.11791 D33 0.01779 0.00000 -0.00065 0.00017 -0.00048 0.01731 D34 -0.00616 0.00000 -0.00032 0.00013 -0.00019 -0.00635 D35 3.12917 0.00000 -0.00045 0.00014 -0.00030 3.12887 D36 -0.00367 0.00000 -0.00005 0.00003 -0.00003 -0.00369 D37 3.13598 0.00000 0.00006 0.00002 0.00008 3.13606 D38 -3.13851 -0.00000 -0.00007 0.00001 -0.00007 -3.13858 D39 0.00114 -0.00000 0.00004 0.00000 0.00004 0.00117 D40 -0.00176 0.00000 -0.00012 0.00003 -0.00009 -0.00184 D41 3.14134 -0.00000 -0.00008 0.00002 -0.00005 3.14129 D42 -3.14140 0.00000 -0.00023 0.00004 -0.00019 -3.14159 D43 0.00170 0.00000 -0.00019 0.00003 -0.00016 0.00154 D44 0.00315 0.00000 0.00007 -0.00001 0.00006 0.00321 D45 -3.13640 -0.00000 0.00013 -0.00005 0.00008 -3.13632 D46 -3.13994 0.00000 0.00003 -0.00000 0.00002 -3.13992 D47 0.00369 -0.00000 0.00009 -0.00004 0.00005 0.00374 D48 0.00086 -0.00000 0.00015 -0.00007 0.00008 0.00095 D49 -3.13450 -0.00000 0.00028 -0.00008 0.00019 -3.13430 D50 3.14042 -0.00000 0.00009 -0.00003 0.00006 3.14048 D51 0.00506 -0.00000 0.00022 -0.00005 0.00017 0.00523 Item Value Threshold Converged? Maximum Force 0.001183 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.010499 0.001800 NO RMS Displacement 0.003855 0.001200 NO Predicted change in Energy=-6.294302D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025900 0.037215 0.129570 2 6 0 0.028493 0.092853 1.625367 3 6 0 1.313129 -0.048579 0.820251 4 1 0 1.875084 0.875967 0.722450 5 6 0 2.166532 -1.275821 0.807121 6 6 0 3.027013 -1.494974 -0.272845 7 6 0 3.853050 -2.610950 -0.307302 8 6 0 3.835569 -3.526033 0.741870 9 6 0 2.988617 -3.313935 1.823114 10 6 0 2.160495 -2.195495 1.854509 11 1 0 1.510054 -2.038704 2.706652 12 1 0 2.971585 -4.018010 2.646615 13 1 0 4.479269 -4.397101 0.715998 14 1 0 4.510152 -2.768126 -1.154424 15 1 0 3.043027 -0.787297 -1.094201 16 6 0 -0.282522 1.337303 2.421401 17 1 0 0.180632 1.273828 3.409036 18 1 0 0.089865 2.235610 1.929243 19 1 0 -1.360008 1.451433 2.560385 20 1 0 -0.325488 -0.826945 2.078492 21 17 0 -0.713855 -1.417582 -0.633096 22 17 0 -0.404225 1.503913 -0.805296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497820 0.000000 3 C 1.509106 1.522664 0.000000 4 H 2.160730 2.199642 1.086345 0.000000 5 C 2.643842 2.667210 1.494855 2.173087 0.000000 6 C 3.439450 3.887869 2.494857 2.817608 1.398135 7 C 4.716978 5.066853 3.779989 4.139001 2.422570 8 C 5.289857 5.326418 4.296688 4.818868 2.802391 9 C 4.815144 4.517482 3.804674 4.472885 2.421151 10 C 3.569416 3.135997 2.529222 3.285864 1.393865 11 H 3.648280 2.812070 2.749161 3.544801 2.149691 12 H 5.636070 5.157900 4.673592 5.371754 3.398742 13 H 6.348511 6.387178 5.380051 5.881077 3.885799 14 H 5.485831 5.999809 4.638559 4.872951 3.401056 15 H 3.405253 4.154291 2.683911 2.725942 2.149866 16 C 2.647372 1.509654 2.651501 2.784695 3.928382 17 H 3.510950 2.144603 3.119795 3.201125 4.149033 18 H 2.843443 2.165066 2.818467 2.547937 4.231058 19 H 3.112671 2.155907 3.524737 3.764968 4.790443 20 H 2.152864 1.084737 2.207734 3.095364 2.833380 21 Cl 1.780835 2.816585 2.845180 3.714900 3.223500 22 Cl 1.779974 2.843670 2.828771 2.814884 4.115289 6 7 8 9 10 6 C 0.000000 7 C 1.388858 0.000000 8 C 2.410106 1.392281 0.000000 9 C 2.775453 2.404185 1.389749 0.000000 10 C 2.401504 2.776828 2.411259 1.392006 0.000000 11 H 3.387361 3.860183 3.388293 2.143129 1.083423 12 H 3.859020 3.388573 2.148619 1.083589 2.146360 13 H 3.392521 2.151657 1.083410 2.149650 3.394110 14 H 2.144248 1.083560 2.150678 3.388024 3.860372 15 H 1.084292 2.145007 3.391159 3.859740 3.384786 16 C 5.121892 6.335414 6.590261 5.717719 4.332478 17 H 5.415201 6.510708 6.596287 5.607807 4.286329 18 H 5.233859 6.530913 6.974000 6.261906 4.891603 19 H 5.996204 7.204343 7.421333 6.493292 5.117840 20 H 4.149014 5.131751 5.136733 4.151341 2.846614 21 Cl 3.758971 4.731478 5.199361 4.830882 3.880104 22 Cl 4.588052 5.941757 6.757953 6.452254 5.228573 11 12 13 14 15 11 H 0.000000 12 H 2.461164 0.000000 13 H 4.282636 2.478730 0.000000 14 H 4.943738 4.286875 2.480522 0.000000 15 H 4.285150 4.943311 4.286058 2.465718 0.000000 16 C 3.833031 6.270512 7.646335 7.253330 5.285136 17 H 3.637798 6.031107 7.608558 7.477118 5.720200 18 H 4.570674 6.922911 8.045600 7.354271 5.196186 19 H 4.521030 6.977460 8.467837 8.127931 6.144480 20 H 2.287392 4.623457 6.139063 6.132156 4.627575 21 Cl 4.060231 5.576844 6.137273 5.420885 3.837192 22 Cl 5.343069 7.335082 7.809277 6.520990 4.149296 16 17 18 19 20 16 C 0.000000 17 H 1.092686 0.000000 18 H 1.089883 1.767215 0.000000 19 H 1.092391 1.767858 1.765051 0.000000 20 H 2.191667 2.537666 3.094194 2.548227 0.000000 21 Cl 4.135867 4.937876 4.534023 4.341323 2.802212 22 Cl 3.233288 4.260938 2.873536 3.499156 3.708819 21 22 21 Cl 0.000000 22 Cl 2.942900 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420653 -0.192227 0.130651 2 6 0 -1.244963 1.282631 0.324017 3 6 0 -0.331953 0.524439 -0.629955 4 1 0 -0.589784 0.648959 -1.677888 5 6 0 1.125398 0.291537 -0.392312 6 6 0 1.760024 -0.770514 -1.043526 7 6 0 3.117990 -1.002039 -0.866748 8 6 0 3.866487 -0.171017 -0.037530 9 6 0 3.246501 0.891404 0.609215 10 6 0 1.884982 1.120364 0.431664 11 1 0 1.415654 1.956257 0.936458 12 1 0 3.821780 1.546515 1.252683 13 1 0 4.925810 -0.350781 0.101384 14 1 0 3.592892 -1.832810 -1.375068 15 1 0 1.181768 -1.422817 -1.688360 16 6 0 -2.238336 2.308098 -0.166577 17 1 0 -1.750148 3.280029 -0.271392 18 1 0 -2.658442 2.033458 -1.134012 19 1 0 -3.064075 2.419364 0.539888 20 1 0 -0.801452 1.515456 1.286173 21 17 0 -0.983840 -1.274374 1.475838 22 17 0 -2.820093 -0.813254 -0.777206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2815364 0.4366273 0.4018719 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.5180748129 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.73D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 -0.000011 -0.000175 Ang= -0.02 deg. 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) = -1307.61595199 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421362 -0.001499421 -0.000162210 2 6 0.000158145 0.000237559 -0.000079806 3 6 0.000055785 -0.000315255 0.000204616 4 1 -0.000036145 0.000044382 -0.000041282 5 6 -0.000004694 0.000114519 -0.000032355 6 6 0.000056826 -0.000093179 0.000016176 7 6 -0.000075414 0.000029783 0.000094777 8 6 -0.000049383 0.000063858 -0.000003642 9 6 -0.000003737 0.000076571 -0.000075454 10 6 0.000073446 -0.000081318 -0.000031531 11 1 -0.000020821 0.000012005 -0.000003980 12 1 -0.000000785 -0.000007039 0.000010070 13 1 0.000005381 -0.000006423 0.000003850 14 1 0.000003624 0.000001571 -0.000013807 15 1 -0.000010451 0.000008439 0.000001873 16 6 -0.000046111 -0.000073972 0.000026573 17 1 -0.000001336 0.000019545 0.000013854 18 1 0.000015913 0.000008910 -0.000011872 19 1 -0.000001859 -0.000000829 -0.000001894 20 1 0.000002709 -0.000070702 -0.000040092 21 17 0.000443069 0.000911353 0.000503816 22 17 -0.000142802 0.000619643 -0.000377682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001499421 RMS 0.000264208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001086824 RMS 0.000130171 Search for a local minimum. Step number 17 out of a maximum of 123 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -9.78D-07 DEPred=-6.29D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.39D-02 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00178 0.00459 0.01901 0.02006 0.02054 Eigenvalues --- 0.02726 0.02792 0.02834 0.02838 0.02850 Eigenvalues --- 0.02856 0.02860 0.02863 0.02866 0.03995 Eigenvalues --- 0.04228 0.04843 0.05141 0.05521 0.05694 Eigenvalues --- 0.08615 0.10231 0.14757 0.15514 0.15963 Eigenvalues --- 0.15982 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16053 0.17619 0.21511 0.21982 0.22140 Eigenvalues --- 0.23197 0.23505 0.23725 0.24189 0.24787 Eigenvalues --- 0.29074 0.30775 0.32189 0.32272 0.32360 Eigenvalues --- 0.33257 0.33266 0.33270 0.33322 0.33475 Eigenvalues --- 0.34140 0.34596 0.35422 0.50356 0.50558 Eigenvalues --- 0.55683 0.56208 0.56834 0.60074 3.57366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.82604058D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.67169 -1.67169 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00648217 RMS(Int)= 0.00001122 Iteration 2 RMS(Cart)= 0.00001708 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83047 -0.00003 -0.00040 -0.00006 -0.00046 2.83001 R2 2.85180 0.00007 -0.00033 0.00032 -0.00001 2.85179 R3 3.36529 -0.00109 -0.00074 -0.00041 -0.00115 3.36414 R4 3.36366 0.00078 0.00115 -0.00032 0.00083 3.36449 R5 2.87742 -0.00006 0.00030 -0.00033 -0.00003 2.87739 R6 2.85283 -0.00002 0.00021 -0.00008 0.00014 2.85297 R7 2.04986 0.00004 -0.00019 0.00009 -0.00009 2.04976 R8 2.05289 0.00002 -0.00016 0.00006 -0.00010 2.05279 R9 2.82487 -0.00011 0.00043 -0.00027 0.00016 2.82503 R10 2.64209 -0.00004 0.00004 -0.00004 -0.00000 2.64209 R11 2.63402 -0.00004 -0.00011 -0.00002 -0.00013 2.63390 R12 2.62456 -0.00010 0.00016 -0.00012 0.00004 2.62460 R13 2.04901 0.00000 -0.00000 0.00001 0.00000 2.04902 R14 2.63103 -0.00008 0.00007 -0.00009 -0.00002 2.63101 R15 2.04763 0.00001 -0.00004 0.00002 -0.00002 2.04761 R16 2.62624 -0.00008 0.00007 -0.00009 -0.00002 2.62622 R17 2.04735 0.00001 -0.00002 0.00001 -0.00001 2.04734 R18 2.63051 -0.00010 0.00017 -0.00012 0.00005 2.63055 R19 2.04769 0.00001 -0.00004 0.00002 -0.00001 2.04767 R20 2.04737 0.00001 -0.00007 0.00002 -0.00005 2.04732 R21 2.06488 0.00001 0.00001 0.00002 0.00003 2.06490 R22 2.05958 0.00002 -0.00010 0.00005 -0.00005 2.05953 R23 2.06432 0.00000 -0.00000 -0.00000 -0.00001 2.06431 R24 5.56128 -0.00005 0.00135 -0.00111 0.00025 5.56152 A1 2.06242 -0.00002 0.00007 0.00015 0.00021 2.06263 A2 2.09626 -0.00005 -0.00041 0.00019 -0.00022 2.09604 A3 2.08557 -0.00007 -0.00039 0.00014 -0.00025 2.08532 A4 2.06669 -0.00000 -0.00033 0.00008 -0.00025 2.06643 A5 2.15283 -0.00002 -0.00059 0.00012 -0.00047 2.15236 A6 1.95392 -0.00003 0.00103 -0.00051 0.00051 1.95443 A7 2.12844 0.00004 -0.00144 0.00049 -0.00095 2.12749 A8 2.00141 -0.00007 0.00139 -0.00039 0.00100 2.00242 A9 1.99488 0.00003 -0.00012 0.00007 -0.00005 1.99483 A10 1.94916 -0.00005 0.00120 -0.00059 0.00060 1.94977 A11 2.15221 0.00004 -0.00062 0.00020 -0.00041 2.15180 A12 1.98775 -0.00005 0.00059 -0.00013 0.00047 1.98822 A13 2.16826 0.00006 0.00007 0.00037 0.00044 2.16871 A14 1.98515 0.00000 -0.00067 0.00005 -0.00062 1.98453 A15 2.07925 0.00003 -0.00077 0.00010 -0.00068 2.07857 A16 2.13248 -0.00001 0.00077 -0.00006 0.00070 2.13318 A17 2.07108 -0.00001 0.00001 -0.00003 -0.00002 2.07106 A18 2.10733 -0.00001 0.00009 -0.00002 0.00007 2.10740 A19 2.08508 -0.00001 0.00008 -0.00005 0.00003 2.08511 A20 2.09076 0.00002 -0.00017 0.00007 -0.00010 2.09066 A21 2.09665 0.00001 -0.00010 0.00004 -0.00006 2.09659 A22 2.09051 -0.00001 0.00004 -0.00004 -0.00001 2.09050 A23 2.09602 -0.00000 0.00006 0.00001 0.00007 2.09609 A24 2.08705 0.00000 -0.00002 -0.00001 -0.00003 2.08702 A25 2.09784 0.00000 0.00003 0.00002 0.00005 2.09789 A26 2.09829 -0.00000 -0.00000 -0.00001 -0.00001 2.09828 A27 2.09755 0.00000 0.00007 -0.00000 0.00007 2.09762 A28 2.09634 0.00000 0.00000 0.00000 0.00001 2.09635 A29 2.08929 -0.00000 -0.00007 -0.00000 -0.00008 2.08922 A30 2.10669 0.00000 -0.00005 0.00002 -0.00003 2.10665 A31 2.09224 -0.00002 0.00039 -0.00011 0.00028 2.09252 A32 2.08424 0.00002 -0.00034 0.00009 -0.00025 2.08399 A33 1.91919 0.00003 -0.00036 0.00018 -0.00018 1.91901 A34 1.95080 -0.00002 0.00001 -0.00011 -0.00010 1.95071 A35 1.93523 -0.00000 0.00027 -0.00003 0.00024 1.93547 A36 1.88726 -0.00001 0.00018 -0.00005 0.00013 1.88739 A37 1.88510 -0.00001 -0.00005 0.00001 -0.00004 1.88506 A38 1.88426 0.00001 -0.00005 -0.00000 -0.00005 1.88421 D1 -2.43508 -0.00002 -0.00203 0.00071 -0.00132 -2.43640 D2 0.05691 -0.00004 -0.00151 0.00020 -0.00131 0.05560 D3 0.04740 0.00007 -0.00152 0.00073 -0.00079 0.04662 D4 2.53940 0.00005 -0.00100 0.00022 -0.00078 2.53862 D5 2.55730 0.00004 -0.00041 -0.00019 -0.00060 2.55670 D6 0.09237 0.00006 -0.00011 0.00034 0.00023 0.09260 D7 0.08508 -0.00004 -0.00032 -0.00002 -0.00034 0.08474 D8 -2.37986 -0.00003 -0.00002 0.00051 0.00049 -2.37936 D9 -0.19018 -0.00002 0.00135 -0.00073 0.00062 -0.18956 D10 2.36686 -0.00001 0.00114 -0.00017 0.00097 2.36782 D11 -2.72269 -0.00003 0.00160 -0.00101 0.00059 -2.72211 D12 -0.16566 -0.00001 0.00139 -0.00046 0.00094 -0.16472 D13 -2.75835 -0.00003 0.00180 -0.00064 0.00116 -2.75720 D14 -0.66210 -0.00004 0.00179 -0.00065 0.00114 -0.66096 D15 1.44127 -0.00004 0.00192 -0.00075 0.00117 1.44244 D16 -1.48827 0.00003 0.00067 -0.00007 0.00060 -1.48767 D17 0.60799 0.00003 0.00066 -0.00009 0.00058 0.60857 D18 2.71135 0.00003 0.00079 -0.00018 0.00061 2.71196 D19 1.04631 0.00001 0.00090 0.00007 0.00097 1.04728 D20 -3.14061 0.00001 0.00089 0.00006 0.00095 -3.13967 D21 -1.03725 -0.00000 0.00102 -0.00004 0.00098 -1.03627 D22 1.48040 -0.00002 0.00917 -0.00005 0.00912 1.48953 D23 -1.69136 -0.00002 0.00948 -0.00001 0.00946 -1.68189 D24 2.75311 0.00001 0.00869 0.00020 0.00889 2.76200 D25 -0.41865 0.00001 0.00899 0.00024 0.00923 -0.40942 D26 -0.97228 0.00002 0.00885 0.00070 0.00955 -0.96273 D27 2.13914 0.00002 0.00915 0.00074 0.00989 2.14904 D28 3.12022 -0.00000 0.00058 -0.00008 0.00050 3.12072 D29 -0.02805 -0.00000 0.00065 -0.00006 0.00059 -0.02746 D30 0.00773 -0.00000 0.00027 -0.00012 0.00015 0.00788 D31 -3.14055 -0.00000 0.00034 -0.00010 0.00025 -3.14030 D32 -3.11791 0.00000 -0.00061 0.00010 -0.00051 -3.11842 D33 0.01731 0.00000 -0.00080 0.00014 -0.00066 0.01665 D34 -0.00635 0.00000 -0.00032 0.00014 -0.00018 -0.00653 D35 3.12887 0.00001 -0.00051 0.00018 -0.00033 3.12854 D36 -0.00369 0.00000 -0.00004 0.00003 -0.00002 -0.00371 D37 3.13606 -0.00000 0.00013 -0.00000 0.00013 3.13619 D38 -3.13858 0.00000 -0.00012 0.00000 -0.00011 -3.13869 D39 0.00117 -0.00000 0.00006 -0.00003 0.00004 0.00121 D40 -0.00184 0.00000 -0.00014 0.00005 -0.00009 -0.00194 D41 3.14129 0.00000 -0.00009 0.00005 -0.00004 3.14125 D42 -3.14159 0.00000 -0.00032 0.00008 -0.00024 3.14135 D43 0.00154 0.00000 -0.00026 0.00008 -0.00019 0.00136 D44 0.00321 -0.00000 0.00009 -0.00002 0.00007 0.00328 D45 -3.13632 -0.00000 0.00013 -0.00004 0.00009 -3.13623 D46 -3.13992 -0.00000 0.00004 -0.00003 0.00001 -3.13991 D47 0.00374 -0.00000 0.00008 -0.00004 0.00003 0.00377 D48 0.00095 -0.00000 0.00014 -0.00007 0.00007 0.00102 D49 -3.13430 -0.00000 0.00033 -0.00011 0.00021 -3.13409 D50 3.14048 -0.00000 0.00010 -0.00005 0.00005 3.14053 D51 0.00523 -0.00000 0.00029 -0.00009 0.00019 0.00543 Item Value Threshold Converged? Maximum Force 0.001087 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.018137 0.001800 NO RMS Displacement 0.006483 0.001200 NO Predicted change in Energy=-9.132535D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029484 0.032950 0.132498 2 6 0 0.029097 0.093562 1.627699 3 6 0 1.311608 -0.049683 0.819546 4 1 0 1.873207 0.874527 0.717233 5 6 0 2.165760 -1.276515 0.806980 6 6 0 3.030881 -1.491551 -0.270099 7 6 0 3.857631 -2.607012 -0.305011 8 6 0 3.836191 -3.525705 0.740913 9 6 0 2.984688 -3.317630 1.819347 10 6 0 2.155897 -2.199669 1.851185 11 1 0 1.502149 -2.046230 2.701374 12 1 0 2.964573 -4.024474 2.640393 13 1 0 4.480364 -4.396411 0.714768 14 1 0 4.518421 -2.760830 -1.149865 15 1 0 3.050105 -0.781009 -1.088911 16 6 0 -0.279462 1.341172 2.419871 17 1 0 0.187367 1.281651 3.406036 18 1 0 0.090883 2.237521 1.922693 19 1 0 -1.356429 1.455730 2.562443 20 1 0 -0.323769 -0.824354 2.085368 21 17 0 -0.717825 -1.424397 -0.623498 22 17 0 -0.411285 1.496928 -0.806049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497575 0.000000 3 C 1.509102 1.522650 0.000000 4 H 2.161110 2.199908 1.086290 0.000000 5 C 2.643619 2.667586 1.494942 2.172700 0.000000 6 C 3.442677 3.889077 2.494436 2.813069 1.398133 7 C 4.719161 5.068149 3.779788 4.135703 2.422638 8 C 5.289390 5.327236 4.296794 4.818289 2.802421 9 C 4.812181 4.517574 3.805033 4.474844 2.421091 10 C 3.565720 3.135622 2.529732 3.288836 1.393798 11 H 3.642529 2.810937 2.750233 3.550398 2.149783 12 H 5.631750 5.157595 4.674050 5.374927 3.398645 13 H 6.347992 6.388041 5.380152 5.880481 3.885826 14 H 5.489363 6.001370 4.638163 4.868165 3.401095 15 H 3.411486 4.155879 2.683173 2.718095 2.149882 16 C 2.646886 1.509727 2.650852 2.784011 3.928462 17 H 3.510317 2.144549 3.118701 3.199605 4.148897 18 H 2.842432 2.165041 2.817518 2.547070 4.230648 19 H 3.112831 2.156138 3.524539 3.764724 4.790890 20 H 2.152969 1.084687 2.208366 3.095916 2.834869 21 Cl 1.780226 2.816021 2.844435 3.714304 3.222297 22 Cl 1.780414 2.843678 2.828944 2.815435 4.115217 6 7 8 9 10 6 C 0.000000 7 C 1.388881 0.000000 8 C 2.410074 1.392269 0.000000 9 C 2.775335 2.404143 1.389738 0.000000 10 C 2.401432 2.776870 2.411320 1.392030 0.000000 11 H 3.387380 3.860197 3.388215 2.142977 1.083398 12 H 3.858894 3.388532 2.148607 1.083582 2.146328 13 H 3.392518 2.151672 1.083407 2.149630 3.394152 14 H 2.144256 1.083551 2.150701 3.388006 3.860405 15 H 1.084293 2.144968 3.391098 3.859623 3.384725 16 C 5.120413 6.334720 6.591206 5.720118 4.334966 17 H 5.412041 6.508795 6.597535 5.612128 4.290951 18 H 5.230478 6.528443 6.974146 6.264543 4.894696 19 H 5.996519 7.205178 7.422666 6.494802 5.119010 20 H 4.152957 5.135746 5.139078 4.151275 2.845185 21 Cl 3.765926 4.736540 5.197709 4.822906 3.870837 22 Cl 4.589853 5.942812 6.757292 6.450218 5.226485 11 12 13 14 15 11 H 0.000000 12 H 2.460864 0.000000 13 H 4.282489 2.478707 0.000000 14 H 4.943743 4.286875 2.480611 0.000000 15 H 4.285231 4.943186 4.286027 2.465636 0.000000 16 C 3.837692 6.273959 7.647429 7.251835 5.282160 17 H 3.646916 6.037719 7.610068 7.473682 5.714401 18 H 4.576958 6.927177 8.045849 7.350321 5.190210 19 H 4.522665 6.979239 8.469333 8.128621 6.144341 20 H 2.281759 4.621906 6.141484 6.137058 4.632597 21 Cl 4.045952 5.565379 6.135551 5.429677 3.850695 22 Cl 5.340151 7.332139 7.808493 6.522938 4.153340 16 17 18 19 20 16 C 0.000000 17 H 1.092700 0.000000 18 H 1.089855 1.767287 0.000000 19 H 1.092386 1.767839 1.764990 0.000000 20 H 2.191657 2.537850 3.094104 2.548091 0.000000 21 Cl 4.135532 4.937530 4.532851 4.342023 2.802371 22 Cl 3.232367 4.259858 2.871704 3.498819 3.708949 21 22 21 Cl 0.000000 22 Cl 2.943031 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420358 -0.192211 0.131670 2 6 0 -1.246213 1.283013 0.321716 3 6 0 -0.332356 0.523763 -0.630579 4 1 0 -0.589640 0.645757 -1.678886 5 6 0 1.125165 0.291814 -0.392500 6 6 0 1.761823 -0.764692 -1.050706 7 6 0 3.119808 -0.996167 -0.873830 8 6 0 3.866283 -0.170543 -0.037449 9 6 0 3.244276 0.886450 0.616191 10 6 0 1.882746 1.115358 0.438476 11 1 0 1.412186 1.947221 0.948699 12 1 0 3.817958 1.537440 1.265229 13 1 0 4.925597 -0.350202 0.101643 14 1 0 3.596245 -1.822573 -1.387778 15 1 0 1.185197 -1.412760 -1.701246 16 6 0 -2.240491 2.305959 -0.172521 17 1 0 -1.753015 3.277926 -0.280417 18 1 0 -2.660056 2.027632 -1.139104 19 1 0 -3.066577 2.418998 0.533249 20 1 0 -0.803875 1.519025 1.283579 21 17 0 -0.982184 -1.270874 1.478405 22 17 0 -2.819470 -0.816475 -0.775333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2817604 0.4363750 0.4022018 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.5572773126 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.73D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000011 0.000032 -0.000262 Ang= 0.03 deg. 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) = -1307.61595339 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000377877 -0.001270853 -0.000264907 2 6 0.000158398 0.000400931 0.000003239 3 6 0.000135739 -0.000489413 0.000236158 4 1 -0.000085430 0.000084063 -0.000029372 5 6 -0.000033433 0.000214624 -0.000050414 6 6 0.000094521 -0.000140006 0.000003638 7 6 -0.000095586 0.000056596 0.000098635 8 6 -0.000048157 0.000054879 -0.000000662 9 6 -0.000022848 0.000089724 -0.000076530 10 6 0.000103048 -0.000128192 -0.000001233 11 1 -0.000029614 0.000019383 -0.000006854 12 1 0.000002260 -0.000010919 0.000012951 13 1 0.000010191 -0.000005416 0.000003165 14 1 0.000006029 -0.000003625 -0.000018518 15 1 -0.000013587 0.000014717 0.000001598 16 6 -0.000049376 -0.000114651 0.000078835 17 1 -0.000004682 0.000032503 0.000007693 18 1 0.000026162 0.000016521 -0.000005702 19 1 -0.000008265 -0.000015875 -0.000012348 20 1 0.000025830 -0.000100319 -0.000044657 21 17 0.000341824 0.000786574 0.000406567 22 17 -0.000135147 0.000508756 -0.000341281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270853 RMS 0.000240708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000886687 RMS 0.000113520 Search for a local minimum. Step number 18 out of a maximum of 123 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 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.39D-06 DEPred=-9.13D-07 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 2.4000D+00 7.0436D-02 Trust test= 1.52D+00 RLast= 2.35D-02 DXMaxT set to 1.43D+00 ITU= 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00120 0.00457 0.01905 0.02006 0.02040 Eigenvalues --- 0.02607 0.02781 0.02834 0.02839 0.02849 Eigenvalues --- 0.02856 0.02860 0.02863 0.02867 0.04116 Eigenvalues --- 0.04373 0.04986 0.05309 0.05523 0.05692 Eigenvalues --- 0.08665 0.10096 0.14458 0.15481 0.15915 Eigenvalues --- 0.15974 0.15998 0.16000 0.16003 0.16006 Eigenvalues --- 0.16055 0.17714 0.20578 0.21980 0.22014 Eigenvalues --- 0.22984 0.23187 0.23699 0.24604 0.27019 Eigenvalues --- 0.29974 0.31310 0.32183 0.32277 0.32403 Eigenvalues --- 0.33220 0.33257 0.33269 0.33273 0.33443 Eigenvalues --- 0.34086 0.34584 0.36458 0.50355 0.50841 Eigenvalues --- 0.54998 0.56210 0.56838 0.59090 2.81002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.01190634D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.22933 -1.22933 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00789207 RMS(Int)= 0.00001659 Iteration 2 RMS(Cart)= 0.00002532 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83001 0.00009 -0.00057 0.00012 -0.00045 2.82956 R2 2.85179 0.00012 -0.00001 0.00045 0.00044 2.85223 R3 3.36414 -0.00089 -0.00142 -0.00019 -0.00160 3.36253 R4 3.36449 0.00069 0.00102 -0.00010 0.00092 3.36542 R5 2.87739 -0.00005 -0.00003 -0.00030 -0.00033 2.87706 R6 2.85297 -0.00002 0.00017 -0.00009 0.00008 2.85306 R7 2.04976 0.00006 -0.00012 0.00010 -0.00002 2.04974 R8 2.05279 0.00003 -0.00013 0.00006 -0.00007 2.05272 R9 2.82503 -0.00015 0.00020 -0.00032 -0.00012 2.82492 R10 2.64209 -0.00002 -0.00001 0.00000 -0.00000 2.64209 R11 2.63390 0.00000 -0.00015 0.00003 -0.00012 2.63377 R12 2.62460 -0.00012 0.00005 -0.00012 -0.00006 2.62454 R13 2.04902 0.00001 0.00000 0.00001 0.00001 2.04903 R14 2.63101 -0.00007 -0.00003 -0.00006 -0.00009 2.63092 R15 2.04761 0.00002 -0.00002 0.00002 0.00000 2.04762 R16 2.62622 -0.00008 -0.00003 -0.00007 -0.00009 2.62613 R17 2.04734 0.00001 -0.00001 0.00001 0.00000 2.04735 R18 2.63055 -0.00011 0.00006 -0.00011 -0.00006 2.63050 R19 2.04767 0.00002 -0.00002 0.00002 0.00000 2.04768 R20 2.04732 0.00002 -0.00006 0.00002 -0.00004 2.04729 R21 2.06490 0.00000 0.00003 0.00001 0.00004 2.06495 R22 2.05953 0.00003 -0.00007 0.00005 -0.00002 2.05951 R23 2.06431 0.00000 -0.00001 -0.00001 -0.00002 2.06429 R24 5.56152 -0.00007 0.00030 -0.00060 -0.00029 5.56123 A1 2.06263 0.00001 0.00026 0.00007 0.00033 2.06296 A2 2.09604 -0.00004 -0.00027 0.00012 -0.00015 2.09590 A3 2.08532 -0.00005 -0.00030 0.00022 -0.00009 2.08524 A4 2.06643 0.00005 -0.00031 0.00006 -0.00025 2.06618 A5 2.15236 0.00001 -0.00058 0.00022 -0.00036 2.15200 A6 1.95443 -0.00005 0.00063 -0.00058 0.00005 1.95448 A7 2.12749 0.00008 -0.00117 0.00056 -0.00061 2.12688 A8 2.00242 -0.00010 0.00124 -0.00044 0.00079 2.00321 A9 1.99483 0.00002 -0.00007 0.00003 -0.00003 1.99480 A10 1.94977 -0.00008 0.00074 -0.00072 0.00002 1.94979 A11 2.15180 0.00003 -0.00051 0.00025 -0.00026 2.15154 A12 1.98822 -0.00009 0.00057 -0.00025 0.00032 1.98854 A13 2.16871 0.00006 0.00054 0.00034 0.00089 2.16959 A14 1.98453 0.00004 -0.00076 0.00018 -0.00058 1.98395 A15 2.07857 0.00006 -0.00083 0.00014 -0.00069 2.07788 A16 2.13318 -0.00003 0.00086 -0.00008 0.00078 2.13396 A17 2.07106 -0.00003 -0.00002 -0.00006 -0.00008 2.07098 A18 2.10740 -0.00000 0.00009 -0.00001 0.00008 2.10748 A19 2.08511 -0.00002 0.00003 -0.00007 -0.00003 2.08508 A20 2.09066 0.00002 -0.00012 0.00007 -0.00005 2.09061 A21 2.09659 0.00002 -0.00007 0.00005 -0.00003 2.09657 A22 2.09050 -0.00001 -0.00001 -0.00004 -0.00005 2.09045 A23 2.09609 -0.00001 0.00008 -0.00001 0.00007 2.09616 A24 2.08702 0.00000 -0.00004 -0.00001 -0.00005 2.08697 A25 2.09789 0.00000 0.00006 0.00001 0.00007 2.09795 A26 2.09828 -0.00000 -0.00002 0.00000 -0.00001 2.09826 A27 2.09762 0.00000 0.00009 -0.00000 0.00008 2.09770 A28 2.09635 -0.00000 0.00001 0.00000 0.00001 2.09636 A29 2.08922 0.00000 -0.00010 0.00000 -0.00009 2.08912 A30 2.10665 0.00001 -0.00004 0.00004 -0.00001 2.10665 A31 2.09252 -0.00004 0.00035 -0.00013 0.00022 2.09275 A32 2.08399 0.00002 -0.00031 0.00009 -0.00022 2.08377 A33 1.91901 0.00005 -0.00022 0.00020 -0.00002 1.91900 A34 1.95071 -0.00001 -0.00012 -0.00007 -0.00019 1.95052 A35 1.93547 -0.00003 0.00029 -0.00010 0.00019 1.93566 A36 1.88739 -0.00002 0.00016 -0.00007 0.00009 1.88748 A37 1.88506 -0.00000 -0.00005 0.00002 -0.00003 1.88503 A38 1.88421 0.00002 -0.00006 0.00002 -0.00004 1.88416 D1 -2.43640 0.00002 -0.00162 0.00087 -0.00075 -2.43716 D2 0.05560 -0.00001 -0.00161 0.00033 -0.00128 0.05432 D3 0.04662 0.00007 -0.00097 0.00080 -0.00016 0.04645 D4 2.53862 0.00004 -0.00095 0.00026 -0.00069 2.53793 D5 2.55670 0.00005 -0.00074 0.00003 -0.00070 2.55600 D6 0.09260 0.00006 0.00028 0.00045 0.00073 0.09333 D7 0.08474 -0.00003 -0.00042 -0.00003 -0.00045 0.08429 D8 -2.37936 -0.00002 0.00060 0.00038 0.00099 -2.37838 D9 -0.18956 -0.00004 0.00076 -0.00089 -0.00013 -0.18969 D10 2.36782 -0.00003 0.00119 -0.00035 0.00084 2.36866 D11 -2.72211 -0.00003 0.00072 -0.00114 -0.00042 -2.72252 D12 -0.16472 -0.00002 0.00115 -0.00060 0.00055 -0.16417 D13 -2.75720 -0.00005 0.00142 -0.00078 0.00064 -2.75655 D14 -0.66096 -0.00005 0.00140 -0.00078 0.00062 -0.66034 D15 1.44244 -0.00006 0.00144 -0.00087 0.00057 1.44301 D16 -1.48767 0.00005 0.00073 -0.00012 0.00061 -1.48706 D17 0.60857 0.00005 0.00071 -0.00012 0.00059 0.60915 D18 2.71196 0.00004 0.00075 -0.00022 0.00054 2.71250 D19 1.04728 -0.00000 0.00119 -0.00003 0.00116 1.04844 D20 -3.13967 -0.00000 0.00117 -0.00003 0.00114 -3.13853 D21 -1.03627 -0.00001 0.00121 -0.00012 0.00109 -1.03518 D22 1.48953 -0.00004 0.01121 -0.00021 0.01100 1.50053 D23 -1.68189 -0.00004 0.01164 -0.00013 0.01151 -1.67038 D24 2.76200 0.00004 0.01093 0.00010 0.01103 2.77303 D25 -0.40942 0.00004 0.01135 0.00019 0.01154 -0.39788 D26 -0.96273 0.00001 0.01174 0.00052 0.01225 -0.95048 D27 2.14904 0.00001 0.01216 0.00060 0.01276 2.16180 D28 3.12072 -0.00000 0.00061 -0.00002 0.00059 3.12131 D29 -0.02746 -0.00000 0.00073 -0.00000 0.00072 -0.02674 D30 0.00788 -0.00000 0.00019 -0.00010 0.00008 0.00796 D31 -3.14030 -0.00000 0.00030 -0.00008 0.00022 -3.14008 D32 -3.11842 0.00000 -0.00063 0.00003 -0.00059 -3.11902 D33 0.01665 0.00000 -0.00081 0.00010 -0.00071 0.01594 D34 -0.00653 0.00000 -0.00022 0.00012 -0.00010 -0.00663 D35 3.12854 0.00001 -0.00040 0.00018 -0.00022 3.12833 D36 -0.00371 0.00000 -0.00002 0.00002 -0.00000 -0.00371 D37 3.13619 -0.00000 0.00016 -0.00002 0.00014 3.13633 D38 -3.13869 0.00000 -0.00014 -0.00000 -0.00014 -3.13883 D39 0.00121 -0.00000 0.00004 -0.00004 0.00000 0.00121 D40 -0.00194 0.00000 -0.00012 0.00005 -0.00007 -0.00201 D41 3.14125 0.00000 -0.00005 0.00005 0.00001 3.14126 D42 3.14135 0.00000 -0.00030 0.00009 -0.00021 3.14114 D43 0.00136 0.00000 -0.00023 0.00009 -0.00014 0.00122 D44 0.00328 -0.00000 0.00008 -0.00003 0.00005 0.00333 D45 -3.13623 -0.00000 0.00011 -0.00003 0.00008 -3.13615 D46 -3.13991 -0.00000 0.00001 -0.00003 -0.00002 -3.13993 D47 0.00377 -0.00000 0.00004 -0.00003 0.00001 0.00377 D48 0.00102 -0.00000 0.00009 -0.00006 0.00003 0.00105 D49 -3.13409 -0.00001 0.00026 -0.00012 0.00015 -3.13394 D50 3.14053 -0.00000 0.00006 -0.00005 0.00000 3.14054 D51 0.00543 -0.00001 0.00024 -0.00012 0.00012 0.00555 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.022584 0.001800 NO RMS Displacement 0.007893 0.001200 NO Predicted change in Energy=-1.006301D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034002 0.027846 0.136036 2 6 0 0.030119 0.094649 1.630507 3 6 0 1.309803 -0.051264 0.818690 4 1 0 1.870675 0.872651 0.710271 5 6 0 2.164869 -1.277391 0.806746 6 6 0 3.035652 -1.487479 -0.266739 7 6 0 3.863273 -2.602239 -0.302081 8 6 0 3.837065 -3.525253 0.739860 9 6 0 2.979986 -3.322088 1.814744 10 6 0 2.150346 -2.204806 1.847026 11 1 0 1.492407 -2.055426 2.694676 12 1 0 2.956126 -4.032277 2.632801 13 1 0 4.481895 -4.395467 0.713465 14 1 0 4.528545 -2.752002 -1.144143 15 1 0 3.058724 -0.773470 -1.082437 16 6 0 -0.275677 1.345825 2.418200 17 1 0 0.195281 1.291033 3.402700 18 1 0 0.092319 2.239885 1.915213 19 1 0 -1.352052 1.460833 2.564754 20 1 0 -0.321473 -0.821150 2.093347 21 17 0 -0.723569 -1.432222 -0.611547 22 17 0 -0.419741 1.488382 -0.807176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497336 0.000000 3 C 1.509334 1.522475 0.000000 4 H 2.161305 2.199947 1.086255 0.000000 5 C 2.643583 2.668002 1.494881 2.172220 0.000000 6 C 3.446914 3.890489 2.493877 2.807479 1.398131 7 C 4.722081 5.069633 3.779393 4.131606 2.422663 8 C 5.289071 5.328206 4.296727 4.817585 2.802427 9 C 4.808767 4.517716 3.805250 4.477307 2.421004 10 C 3.561403 3.135241 2.530164 3.292593 1.393733 11 H 3.635462 2.809549 2.751243 3.557329 2.149843 12 H 5.626659 5.157289 4.674381 5.378907 3.398523 13 H 6.347633 6.389086 5.380087 5.879757 3.885834 14 H 5.493929 6.003161 4.637564 4.862226 3.401090 15 H 3.419319 4.157662 2.682274 2.708317 2.149867 16 C 2.646459 1.509772 2.650290 2.783476 3.928652 17 H 3.509886 2.144593 3.117856 3.198618 4.149103 18 H 2.841574 2.164940 2.816734 2.546323 4.230295 19 H 3.112776 2.156309 3.524294 3.764443 4.791366 20 H 2.152788 1.084678 2.208741 3.096348 2.836440 21 Cl 1.779377 2.815348 2.843805 3.713455 3.221584 22 Cl 1.780901 2.843794 2.829359 2.815630 4.115149 6 7 8 9 10 6 C 0.000000 7 C 1.388847 0.000000 8 C 2.409985 1.392222 0.000000 9 C 2.775151 2.404024 1.389689 0.000000 10 C 2.401318 2.776821 2.411310 1.392000 0.000000 11 H 3.387352 3.860125 3.388085 2.142803 1.083379 12 H 3.858711 3.388430 2.148569 1.083583 2.146246 13 H 3.392464 2.151672 1.083408 2.149578 3.394123 14 H 2.144198 1.083552 2.150705 3.387927 3.860356 15 H 1.084299 2.144913 3.391002 3.859445 3.384616 16 C 5.118731 6.333881 6.592334 5.723016 4.338065 17 H 5.408569 6.506700 6.599236 5.617568 4.296893 18 H 5.226602 6.525539 6.974338 6.267716 4.898510 19 H 5.996819 7.206033 7.424164 6.496568 5.120432 20 H 4.157438 5.140278 5.141745 4.151138 2.843425 21 Cl 3.775406 4.743821 5.196774 4.814022 3.860162 22 Cl 4.592119 5.944116 6.756497 6.447731 5.223961 11 12 13 14 15 11 H 0.000000 12 H 2.460537 0.000000 13 H 4.282292 2.478654 0.000000 14 H 4.943672 4.286830 2.480698 0.000000 15 H 4.285248 4.943009 4.285970 2.465516 0.000000 16 C 3.843315 6.278103 7.648728 7.250036 5.278646 17 H 3.658227 6.045878 7.612051 7.469745 5.707709 18 H 4.584486 6.932268 8.046146 7.345658 5.183221 19 H 4.524588 6.981352 8.471035 8.129287 6.144026 20 H 2.274905 4.620065 6.144278 6.142655 4.638277 21 Cl 4.028653 5.552138 6.134601 5.441524 3.868002 22 Cl 5.336465 7.328546 7.807564 6.525330 4.158301 16 17 18 19 20 16 C 0.000000 17 H 1.092723 0.000000 18 H 1.089845 1.767353 0.000000 19 H 1.092377 1.767830 1.764946 0.000000 20 H 2.191667 2.538259 3.094009 2.547893 0.000000 21 Cl 4.134914 4.937062 4.531508 4.342078 2.802060 22 Cl 3.231737 4.259137 2.870255 3.498553 3.708993 21 22 21 Cl 0.000000 22 Cl 2.942875 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420101 -0.192146 0.132814 2 6 0 -1.247507 1.283565 0.318565 3 6 0 -0.332454 0.522957 -0.631215 4 1 0 -0.589340 0.641411 -1.679990 5 6 0 1.125089 0.292014 -0.392668 6 6 0 1.764262 -0.757629 -1.059360 7 6 0 3.122205 -0.989027 -0.882320 8 6 0 3.866192 -0.170154 -0.037208 9 6 0 3.241715 0.880050 0.624862 10 6 0 1.880232 1.108901 0.446942 11 1 0 1.408039 1.935660 0.963868 12 1 0 3.813435 1.525897 1.280737 13 1 0 4.925503 -0.349685 0.102084 14 1 0 3.600515 -1.810056 -1.403103 15 1 0 1.189602 -1.400399 -1.716868 16 6 0 -2.242691 2.303735 -0.179706 17 1 0 -1.756155 3.275826 -0.290904 18 1 0 -2.661481 2.021356 -1.145438 19 1 0 -3.069269 2.418535 0.525188 20 1 0 -0.806629 1.522941 1.280257 21 17 0 -0.981236 -1.266408 1.481717 22 17 0 -2.818521 -0.820360 -0.773485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2818987 0.4360241 0.4025831 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.5922326175 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.72D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000095 -0.000270 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. 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) = -1307.61595497 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259885 -0.000990721 -0.000332040 2 6 0.000081110 0.000481253 0.000114236 3 6 0.000169667 -0.000535552 0.000155396 4 1 -0.000119665 0.000104683 0.000001197 5 6 -0.000048565 0.000264005 -0.000052093 6 6 0.000105693 -0.000143046 -0.000009331 7 6 -0.000081776 0.000067906 0.000061615 8 6 -0.000025573 0.000018977 0.000001885 9 6 -0.000042284 0.000070129 -0.000044974 10 6 0.000099155 -0.000141162 0.000040429 11 1 -0.000028799 0.000020591 -0.000008362 12 1 0.000005563 -0.000012295 0.000011229 13 1 0.000013235 -0.000001569 0.000000747 14 1 0.000007333 -0.000009742 -0.000017371 15 1 -0.000011542 0.000017551 0.000000147 16 6 -0.000030820 -0.000127326 0.000124731 17 1 -0.000008071 0.000035466 -0.000007058 18 1 0.000030034 0.000020928 0.000006086 19 1 -0.000015616 -0.000030472 -0.000022028 20 1 0.000052902 -0.000099060 -0.000031269 21 17 0.000220553 0.000588419 0.000289434 22 17 -0.000112649 0.000401037 -0.000282604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990721 RMS 0.000203148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000637224 RMS 0.000091969 Search for a local minimum. Step number 19 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.58D-06 DEPred=-1.01D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 2.4000D+00 8.7118D-02 Trust test= 1.57D+00 RLast= 2.90D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00089 0.00454 0.01891 0.02007 0.02013 Eigenvalues --- 0.02537 0.02780 0.02833 0.02839 0.02848 Eigenvalues --- 0.02856 0.02860 0.02863 0.02869 0.04117 Eigenvalues --- 0.04414 0.04996 0.05514 0.05679 0.05808 Eigenvalues --- 0.08595 0.09929 0.14108 0.15418 0.15854 Eigenvalues --- 0.15978 0.15998 0.16000 0.16003 0.16011 Eigenvalues --- 0.16058 0.17581 0.18855 0.21979 0.22002 Eigenvalues --- 0.22926 0.23179 0.23699 0.24623 0.27263 Eigenvalues --- 0.30243 0.32104 0.32172 0.32280 0.32659 Eigenvalues --- 0.33211 0.33257 0.33270 0.33286 0.33468 Eigenvalues --- 0.34345 0.34577 0.38466 0.50354 0.51383 Eigenvalues --- 0.54429 0.56282 0.56854 0.57857 2.30770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.09073005D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.30792 -2.00000 0.69208 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00921527 RMS(Int)= 0.00002284 Iteration 2 RMS(Cart)= 0.00003533 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82956 0.00021 -0.00027 0.00023 -0.00004 2.82951 R2 2.85223 0.00012 0.00058 0.00035 0.00092 2.85315 R3 3.36253 -0.00064 -0.00130 -0.00065 -0.00195 3.36058 R4 3.36542 0.00055 0.00063 0.00058 0.00121 3.36663 R5 2.87706 -0.00001 -0.00041 -0.00011 -0.00052 2.87654 R6 2.85306 -0.00003 0.00001 -0.00002 -0.00001 2.85305 R7 2.04974 0.00005 0.00004 0.00003 0.00007 2.04982 R8 2.05272 0.00003 -0.00001 -0.00001 -0.00002 2.05270 R9 2.82492 -0.00013 -0.00026 -0.00018 -0.00044 2.82447 R10 2.64209 0.00002 0.00000 0.00006 0.00006 2.64214 R11 2.63377 0.00006 -0.00008 0.00005 -0.00003 2.63374 R12 2.62454 -0.00010 -0.00011 -0.00005 -0.00017 2.62438 R13 2.04903 0.00001 0.00001 0.00002 0.00003 2.04906 R14 2.63092 -0.00003 -0.00010 -0.00001 -0.00011 2.63081 R15 2.04762 0.00002 0.00001 0.00001 0.00003 2.04764 R16 2.62613 -0.00004 -0.00011 -0.00002 -0.00012 2.62601 R17 2.04735 0.00001 0.00001 0.00000 0.00001 2.04736 R18 2.63050 -0.00009 -0.00010 -0.00004 -0.00015 2.63035 R19 2.04768 0.00002 0.00001 0.00001 0.00002 2.04770 R20 2.04729 0.00001 -0.00001 -0.00001 -0.00002 2.04727 R21 2.06495 -0.00001 0.00004 -0.00001 0.00003 2.06498 R22 2.05951 0.00002 0.00001 0.00002 0.00003 2.05954 R23 2.06429 0.00001 -0.00002 0.00000 -0.00001 2.06428 R24 5.56123 -0.00006 -0.00056 0.00022 -0.00034 5.56089 A1 2.06296 0.00003 0.00028 0.00004 0.00033 2.06329 A2 2.09590 -0.00003 -0.00004 -0.00012 -0.00016 2.09573 A3 2.08524 -0.00003 0.00006 0.00018 0.00024 2.08547 A4 2.06618 0.00007 -0.00015 -0.00023 -0.00038 2.06580 A5 2.15200 0.00005 -0.00015 0.00025 0.00010 2.15210 A6 1.95448 -0.00004 -0.00029 -0.00019 -0.00048 1.95400 A7 2.12688 0.00011 -0.00014 0.00013 -0.00001 2.12687 A8 2.00321 -0.00011 0.00034 -0.00007 0.00028 2.00349 A9 1.99480 -0.00001 -0.00001 -0.00012 -0.00013 1.99467 A10 1.94979 -0.00009 -0.00039 -0.00042 -0.00081 1.94898 A11 2.15154 0.00002 -0.00006 0.00020 0.00014 2.15168 A12 1.98854 -0.00012 0.00010 -0.00032 -0.00022 1.98832 A13 2.16959 0.00004 0.00085 0.00047 0.00133 2.17092 A14 1.98395 0.00007 -0.00033 -0.00001 -0.00035 1.98360 A15 2.07788 0.00008 -0.00043 -0.00017 -0.00060 2.07728 A16 2.13396 -0.00004 0.00053 0.00028 0.00082 2.13478 A17 2.07098 -0.00005 -0.00009 -0.00011 -0.00020 2.07078 A18 2.10748 0.00000 0.00005 0.00006 0.00012 2.10760 A19 2.08508 -0.00002 -0.00006 -0.00006 -0.00012 2.08496 A20 2.09061 0.00002 0.00001 -0.00000 0.00000 2.09062 A21 2.09657 0.00002 0.00001 0.00001 0.00002 2.09658 A22 2.09045 -0.00001 -0.00006 -0.00000 -0.00006 2.09040 A23 2.09616 -0.00002 0.00005 -0.00001 0.00004 2.09621 A24 2.08697 0.00000 -0.00005 -0.00003 -0.00008 2.08689 A25 2.09795 -0.00000 0.00006 0.00001 0.00007 2.09802 A26 2.09826 0.00000 -0.00001 0.00002 0.00001 2.09828 A27 2.09770 -0.00000 0.00006 0.00003 0.00009 2.09779 A28 2.09636 -0.00001 0.00001 -0.00001 -0.00001 2.09635 A29 2.08912 0.00001 -0.00007 -0.00002 -0.00008 2.08904 A30 2.10665 0.00002 0.00002 0.00004 0.00006 2.10671 A31 2.09275 -0.00004 0.00009 0.00002 0.00012 2.09286 A32 2.08377 0.00002 -0.00011 -0.00007 -0.00017 2.08360 A33 1.91900 0.00006 0.00010 0.00007 0.00017 1.91917 A34 1.95052 0.00001 -0.00018 0.00000 -0.00018 1.95034 A35 1.93566 -0.00006 0.00009 -0.00010 -0.00001 1.93565 A36 1.88748 -0.00003 0.00002 -0.00004 -0.00001 1.88747 A37 1.88503 0.00001 -0.00001 0.00003 0.00002 1.88505 A38 1.88416 0.00003 -0.00002 0.00004 0.00001 1.88418 D1 -2.43716 0.00005 -0.00007 0.00027 0.00020 -2.43696 D2 0.05432 0.00003 -0.00077 0.00010 -0.00067 0.05365 D3 0.04645 0.00006 0.00033 0.00043 0.00076 0.04722 D4 2.53793 0.00004 -0.00037 0.00026 -0.00011 2.53783 D5 2.55600 0.00006 -0.00051 0.00025 -0.00026 2.55574 D6 0.09333 0.00005 0.00080 0.00063 0.00143 0.09476 D7 0.08429 -0.00001 -0.00035 0.00004 -0.00031 0.08398 D8 -2.37838 -0.00001 0.00095 0.00042 0.00137 -2.37700 D9 -0.18969 -0.00005 -0.00060 -0.00064 -0.00124 -0.19092 D10 2.36866 -0.00006 0.00042 -0.00041 0.00001 2.36868 D11 -2.72252 -0.00003 -0.00095 -0.00049 -0.00144 -2.72396 D12 -0.16417 -0.00003 0.00007 -0.00026 -0.00019 -0.16436 D13 -2.75655 -0.00004 0.00004 -0.00021 -0.00017 -2.75672 D14 -0.66034 -0.00004 0.00002 -0.00021 -0.00018 -0.66052 D15 1.44301 -0.00005 -0.00006 -0.00023 -0.00030 1.44272 D16 -1.48706 0.00005 0.00038 0.00011 0.00050 -1.48657 D17 0.60915 0.00005 0.00037 0.00012 0.00048 0.60963 D18 2.71250 0.00004 0.00028 0.00010 0.00037 2.71287 D19 1.04844 -0.00001 0.00085 -0.00002 0.00083 1.04927 D20 -3.13853 -0.00001 0.00083 -0.00001 0.00081 -3.13772 D21 -1.03518 -0.00002 0.00074 -0.00004 0.00070 -1.03448 D22 1.50053 -0.00005 0.00808 0.00478 0.01285 1.51338 D23 -1.67038 -0.00005 0.00850 0.00512 0.01362 -1.65676 D24 2.77303 0.00006 0.00828 0.00516 0.01344 2.78646 D25 -0.39788 0.00006 0.00870 0.00550 0.01420 -0.38368 D26 -0.95048 -0.00001 0.00942 0.00530 0.01472 -0.93576 D27 2.16180 -0.00000 0.00984 0.00564 0.01549 2.17729 D28 3.12131 0.00000 0.00042 0.00038 0.00080 3.12211 D29 -0.02674 0.00000 0.00054 0.00044 0.00098 -0.02576 D30 0.00796 -0.00000 0.00000 0.00004 0.00005 0.00801 D31 -3.14008 -0.00000 0.00012 0.00010 0.00022 -3.13986 D32 -3.11902 -0.00000 -0.00042 -0.00040 -0.00082 -3.11984 D33 0.01594 0.00000 -0.00048 -0.00038 -0.00085 0.01509 D34 -0.00663 0.00000 -0.00000 -0.00006 -0.00006 -0.00669 D35 3.12833 0.00001 -0.00006 -0.00004 -0.00009 3.12823 D36 -0.00371 -0.00000 0.00001 -0.00001 -0.00000 -0.00371 D37 3.13633 -0.00000 0.00009 0.00002 0.00011 3.13644 D38 -3.13883 0.00000 -0.00010 -0.00007 -0.00018 -3.13901 D39 0.00121 -0.00000 -0.00002 -0.00004 -0.00006 0.00115 D40 -0.00201 0.00000 -0.00002 -0.00000 -0.00003 -0.00203 D41 3.14126 0.00000 0.00003 0.00006 0.00009 3.14135 D42 3.14114 0.00000 -0.00011 -0.00004 -0.00014 3.14100 D43 0.00122 0.00001 -0.00005 0.00003 -0.00002 0.00120 D44 0.00333 -0.00000 0.00002 -0.00001 0.00001 0.00334 D45 -3.13615 -0.00000 0.00004 0.00005 0.00009 -3.13606 D46 -3.13993 -0.00000 -0.00003 -0.00007 -0.00011 -3.14004 D47 0.00377 -0.00000 -0.00002 -0.00001 -0.00003 0.00375 D48 0.00105 0.00000 -0.00001 0.00004 0.00003 0.00108 D49 -3.13394 -0.00001 0.00005 0.00002 0.00006 -3.13388 D50 3.14054 -0.00000 -0.00003 -0.00002 -0.00005 3.14049 D51 0.00555 -0.00001 0.00003 -0.00004 -0.00002 0.00553 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.026842 0.001800 NO RMS Displacement 0.009217 0.001200 NO Predicted change in Energy=-9.704689D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039592 0.021992 0.139831 2 6 0 0.031571 0.096215 1.633610 3 6 0 1.307618 -0.053345 0.817261 4 1 0 1.867108 0.870473 0.701244 5 6 0 2.163882 -1.278358 0.806202 6 6 0 3.041422 -1.482871 -0.262888 7 6 0 3.870055 -2.596764 -0.298436 8 6 0 3.838235 -3.524672 0.738912 9 6 0 2.974505 -3.327134 1.809428 10 6 0 2.143863 -2.210702 1.841954 11 1 0 1.480802 -2.065952 2.686394 12 1 0 2.946234 -4.041118 2.624049 13 1 0 4.483933 -4.394246 0.712438 14 1 0 4.540622 -2.741950 -1.137112 15 1 0 3.069024 -0.764909 -1.074988 16 6 0 -0.271064 1.351051 2.416679 17 1 0 0.204398 1.301336 3.399300 18 1 0 0.094344 2.242718 1.907558 19 1 0 -1.346797 1.466423 2.567536 20 1 0 -0.318302 -0.817360 2.102201 21 17 0 -0.731777 -1.440867 -0.597342 22 17 0 -0.429515 1.478608 -0.808918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497314 0.000000 3 C 1.509823 1.522199 0.000000 4 H 2.161159 2.199540 1.086244 0.000000 5 C 2.643910 2.668483 1.494646 2.171765 0.000000 6 C 3.452455 3.892226 2.493260 2.801213 1.398162 7 C 4.726024 5.071380 3.778868 4.127092 2.422694 8 C 5.289165 5.329352 4.296542 4.817059 2.802483 9 C 4.805100 4.517864 3.805339 4.480436 2.420963 10 C 3.556631 3.134813 2.530512 3.297188 1.393718 11 H 3.627134 2.807774 2.752134 3.565480 2.149890 12 H 5.620976 5.156913 4.674600 5.383810 3.398454 13 H 6.347703 6.390331 5.379907 5.879215 3.885897 14 H 5.499847 6.005299 4.636861 4.855597 3.401097 15 H 3.429066 4.159827 2.681321 2.697049 2.149834 16 C 2.646510 1.509768 2.650038 2.783065 3.928917 17 H 3.510042 2.144725 3.117560 3.198399 4.149524 18 H 2.841553 2.164824 2.816502 2.545770 4.230124 19 H 3.112703 2.156290 3.524071 3.763960 4.791763 20 H 2.152461 1.084716 2.208711 3.096365 2.837846 21 Cl 1.778343 2.814689 2.843494 3.712522 3.221985 22 Cl 1.781542 2.844214 2.830012 2.815119 4.115237 6 7 8 9 10 6 C 0.000000 7 C 1.388760 0.000000 8 C 2.409868 1.392163 0.000000 9 C 2.774937 2.403859 1.389623 0.000000 10 C 2.401189 2.776698 2.411247 1.391922 0.000000 11 H 3.387298 3.859987 3.387925 2.142615 1.083366 12 H 3.858510 3.388292 2.148517 1.083596 2.146135 13 H 3.392374 2.151664 1.083415 2.149532 3.394054 14 H 2.144095 1.083566 2.150690 3.387810 3.860247 15 H 1.084314 2.144849 3.390901 3.859247 3.384493 16 C 5.117007 6.332927 6.593475 5.726072 4.341459 17 H 5.404826 6.504266 6.600968 5.623515 4.303634 18 H 5.222655 6.522499 6.974614 6.271221 4.902834 19 H 5.997175 7.206861 7.425594 6.498198 5.121761 20 H 4.162247 5.145063 5.144404 4.150574 2.841019 21 Cl 3.788226 4.754188 5.197386 4.804901 3.848651 22 Cl 4.595205 5.946053 6.755906 6.445017 5.221149 11 12 13 14 15 11 H 0.000000 12 H 2.460214 0.000000 13 H 4.282085 2.478604 0.000000 14 H 4.943548 4.286752 2.480752 0.000000 15 H 4.285226 4.942823 4.285901 2.465390 0.000000 16 C 3.849376 6.282475 7.650025 7.248062 5.274961 17 H 3.670977 6.054791 7.614021 7.465255 5.700412 18 H 4.592765 6.937811 8.046496 7.340730 5.175918 19 H 4.526271 6.983289 8.472677 8.129977 6.143802 20 H 2.266504 4.617590 6.147115 6.148685 4.644487 21 Cl 4.008636 5.537728 6.135276 5.457321 3.889879 22 Cl 5.332019 7.324501 7.806850 6.528635 4.164605 16 17 18 19 20 16 C 0.000000 17 H 1.092740 0.000000 18 H 1.089860 1.767373 0.000000 19 H 1.092369 1.767850 1.764962 0.000000 20 H 2.191606 2.538613 3.093903 2.547549 0.000000 21 Cl 4.134174 4.936522 4.530541 4.341319 2.801295 22 Cl 3.232005 4.259386 2.870111 3.498857 3.709238 21 22 21 Cl 0.000000 22 Cl 2.942696 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419975 -0.192189 0.134008 2 6 0 -1.248677 1.284297 0.314547 3 6 0 -0.332146 0.521755 -0.631809 4 1 0 -0.589037 0.635886 -1.681051 5 6 0 1.125270 0.291952 -0.392865 6 6 0 1.767586 -0.749431 -1.069480 7 6 0 3.125425 -0.980671 -0.892123 8 6 0 3.866388 -0.169917 -0.036689 9 6 0 3.238893 0.872070 0.635298 10 6 0 1.877516 1.100805 0.457037 11 1 0 1.403200 1.921304 0.981906 12 1 0 3.808234 1.511737 1.299269 13 1 0 4.925708 -0.349253 0.102838 14 1 0 3.606042 -1.795254 -1.420873 15 1 0 1.195299 -1.385817 -1.735241 16 6 0 -2.244324 2.301977 -0.187861 17 1 0 -1.758623 3.274147 -0.302138 18 1 0 -2.662157 2.015807 -1.152909 19 1 0 -3.071501 2.418449 0.516045 20 1 0 -0.809272 1.527033 1.276114 21 17 0 -0.981665 -1.261064 1.486005 22 17 0 -2.817371 -0.824696 -0.772143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2816849 0.4355237 0.4029784 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.5805937333 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.71D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000028 0.000189 -0.000234 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. 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) = -1307.61595697 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084698 -0.000636883 -0.000259307 2 6 -0.000037072 0.000419980 0.000168339 3 6 0.000120731 -0.000399656 -0.000010569 4 1 -0.000111418 0.000089423 0.000031743 5 6 -0.000031210 0.000213355 -0.000036573 6 6 0.000071303 -0.000087922 -0.000013303 7 6 -0.000033499 0.000051101 0.000000376 8 6 0.000008015 -0.000024967 0.000001029 9 6 -0.000048747 0.000023951 0.000006278 10 6 0.000056304 -0.000102341 0.000069038 11 1 -0.000016293 0.000013116 -0.000007578 12 1 0.000006646 -0.000009053 0.000004290 13 1 0.000011375 0.000003660 -0.000001992 14 1 0.000005572 -0.000012365 -0.000008843 15 1 -0.000004407 0.000013453 -0.000001250 16 6 -0.000002237 -0.000102406 0.000126518 17 1 -0.000009180 0.000022460 -0.000021857 18 1 0.000022900 0.000018859 0.000015789 19 1 -0.000017943 -0.000032848 -0.000023920 20 1 0.000062805 -0.000062857 -0.000014390 21 17 0.000102867 0.000348573 0.000156698 22 17 -0.000071814 0.000253368 -0.000180514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636883 RMS 0.000138564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358944 RMS 0.000061888 Search for a local minimum. Step number 20 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.00D-06 DEPred=-9.70D-07 R= 2.06D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 2.4000D+00 1.0459D-01 Trust test= 2.06D+00 RLast= 3.49D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00076 0.00450 0.01886 0.01997 0.02012 Eigenvalues --- 0.02505 0.02780 0.02833 0.02839 0.02848 Eigenvalues --- 0.02856 0.02860 0.02863 0.02870 0.04096 Eigenvalues --- 0.04256 0.04980 0.05508 0.05661 0.05980 Eigenvalues --- 0.08461 0.09818 0.13806 0.15399 0.15748 Eigenvalues --- 0.15980 0.15998 0.16000 0.16003 0.16017 Eigenvalues --- 0.16060 0.17162 0.17837 0.21978 0.22003 Eigenvalues --- 0.22851 0.23240 0.23699 0.24631 0.27733 Eigenvalues --- 0.30228 0.31698 0.32188 0.32260 0.32316 Eigenvalues --- 0.33253 0.33258 0.33270 0.33340 0.33511 Eigenvalues --- 0.34536 0.34596 0.36758 0.50344 0.50789 Eigenvalues --- 0.55675 0.56562 0.56872 0.57853 2.00755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.66271550D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.18701 -2.00000 0.81299 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00722009 RMS(Int)= 0.00001434 Iteration 2 RMS(Cart)= 0.00002324 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82951 0.00022 0.00032 0.00008 0.00039 2.82991 R2 2.85315 0.00005 0.00074 0.00004 0.00078 2.85393 R3 3.36058 -0.00036 -0.00101 -0.00063 -0.00165 3.35893 R4 3.36663 0.00035 0.00069 0.00045 0.00114 3.36776 R5 2.87654 0.00005 -0.00035 0.00012 -0.00022 2.87631 R6 2.85305 -0.00003 -0.00008 -0.00007 -0.00014 2.85290 R7 2.04982 0.00003 0.00010 -0.00000 0.00010 2.04991 R8 2.05270 0.00002 0.00003 -0.00001 0.00002 2.05273 R9 2.82447 -0.00005 -0.00043 -0.00006 -0.00049 2.82398 R10 2.64214 0.00005 0.00007 0.00005 0.00012 2.64226 R11 2.63374 0.00010 0.00007 0.00008 0.00015 2.63389 R12 2.62438 -0.00003 -0.00015 0.00000 -0.00014 2.62423 R13 2.04906 0.00001 0.00003 0.00001 0.00004 2.04910 R14 2.63081 0.00002 -0.00006 0.00002 -0.00005 2.63076 R15 2.04764 0.00001 0.00003 0.00000 0.00003 2.04768 R16 2.62601 0.00002 -0.00007 0.00003 -0.00005 2.62596 R17 2.04736 0.00000 0.00001 -0.00000 0.00001 2.04737 R18 2.63035 -0.00003 -0.00013 -0.00001 -0.00014 2.63021 R19 2.04770 0.00001 0.00003 -0.00000 0.00003 2.04773 R20 2.04727 0.00001 0.00000 -0.00002 -0.00002 2.04724 R21 2.06498 -0.00002 0.00000 -0.00003 -0.00003 2.06495 R22 2.05954 0.00002 0.00005 0.00001 0.00007 2.05960 R23 2.06428 0.00001 -0.00000 0.00001 0.00001 2.06429 R24 5.56089 -0.00004 -0.00016 -0.00009 -0.00025 5.56064 A1 2.06329 0.00004 0.00012 0.00012 0.00024 2.06353 A2 2.09573 -0.00003 -0.00007 -0.00021 -0.00028 2.09545 A3 2.08547 -0.00001 0.00035 0.00025 0.00060 2.08607 A4 2.06580 0.00005 -0.00025 -0.00023 -0.00048 2.06532 A5 2.15210 0.00008 0.00042 0.00040 0.00081 2.15291 A6 1.95400 -0.00003 -0.00061 -0.00022 -0.00083 1.95317 A7 2.12687 0.00011 0.00048 0.00019 0.00067 2.12754 A8 2.00349 -0.00008 -0.00032 -0.00015 -0.00047 2.00302 A9 1.99467 -0.00004 -0.00013 -0.00013 -0.00025 1.99442 A10 1.94898 -0.00007 -0.00098 -0.00034 -0.00132 1.94767 A11 2.15168 0.00000 0.00038 0.00037 0.00075 2.15243 A12 1.98832 -0.00011 -0.00053 -0.00041 -0.00093 1.98738 A13 2.17092 0.00002 0.00085 0.00035 0.00120 2.17212 A14 1.98360 0.00007 0.00006 0.00000 0.00006 1.98366 A15 2.07728 0.00007 -0.00015 -0.00014 -0.00029 2.07699 A16 2.13478 -0.00003 0.00034 0.00024 0.00058 2.13535 A17 2.07078 -0.00004 -0.00017 -0.00009 -0.00027 2.07051 A18 2.10760 0.00001 0.00007 0.00006 0.00014 2.10773 A19 2.08496 -0.00002 -0.00012 -0.00003 -0.00015 2.08480 A20 2.09062 0.00000 0.00004 -0.00003 0.00001 2.09063 A21 2.09658 0.00002 0.00004 -0.00000 0.00004 2.09662 A22 2.09040 0.00000 -0.00003 0.00002 -0.00001 2.09038 A23 2.09621 -0.00002 -0.00001 -0.00002 -0.00002 2.09618 A24 2.08689 0.00000 -0.00005 -0.00003 -0.00008 2.08681 A25 2.09802 -0.00001 0.00002 -0.00001 0.00002 2.09804 A26 2.09828 0.00001 0.00003 0.00003 0.00006 2.09833 A27 2.09779 -0.00000 0.00004 0.00002 0.00006 2.09785 A28 2.09635 -0.00001 -0.00001 -0.00002 -0.00003 2.09632 A29 2.08904 0.00001 -0.00002 -0.00000 -0.00003 2.08901 A30 2.10671 0.00002 0.00007 0.00003 0.00011 2.10681 A31 2.09286 -0.00003 -0.00004 0.00004 0.00000 2.09287 A32 2.08360 0.00001 -0.00003 -0.00008 -0.00011 2.08349 A33 1.91917 0.00003 0.00022 -0.00002 0.00020 1.91937 A34 1.95034 0.00003 -0.00006 0.00007 0.00002 1.95036 A35 1.93565 -0.00007 -0.00017 -0.00011 -0.00028 1.93536 A36 1.88747 -0.00003 -0.00008 -0.00002 -0.00011 1.88736 A37 1.88505 0.00002 0.00005 0.00005 0.00010 1.88514 A38 1.88418 0.00002 0.00005 0.00003 0.00008 1.88426 D1 -2.43696 0.00006 0.00085 0.00034 0.00118 -2.43578 D2 0.05365 0.00005 0.00024 0.00034 0.00059 0.05424 D3 0.04722 0.00003 0.00104 0.00026 0.00129 0.04851 D4 2.53783 0.00003 0.00044 0.00026 0.00070 2.53852 D5 2.55574 0.00005 0.00026 0.00026 0.00052 2.55626 D6 0.09476 0.00002 0.00110 0.00024 0.00134 0.09610 D7 0.08398 0.00001 -0.00001 0.00016 0.00016 0.08413 D8 -2.37700 -0.00001 0.00083 0.00015 0.00098 -2.37603 D9 -0.19092 -0.00005 -0.00136 -0.00061 -0.00197 -0.19289 D10 2.36868 -0.00007 -0.00066 -0.00075 -0.00141 2.36727 D11 -2.72396 -0.00002 -0.00137 -0.00040 -0.00177 -2.72573 D12 -0.16436 -0.00004 -0.00067 -0.00054 -0.00121 -0.16557 D13 -2.75672 -0.00002 -0.00073 -0.00026 -0.00099 -2.75771 D14 -0.66052 -0.00002 -0.00072 -0.00025 -0.00098 -0.66150 D15 1.44272 -0.00002 -0.00081 -0.00024 -0.00105 1.44166 D16 -1.48657 0.00003 0.00010 -0.00002 0.00007 -1.48649 D17 0.60963 0.00003 0.00010 -0.00002 0.00008 0.60972 D18 2.71287 0.00003 0.00001 -0.00000 0.00000 2.71288 D19 1.04927 -0.00002 0.00004 -0.00024 -0.00020 1.04906 D20 -3.13772 -0.00002 0.00004 -0.00024 -0.00019 -3.13791 D21 -1.03448 -0.00002 -0.00005 -0.00022 -0.00027 -1.03475 D22 1.51338 -0.00004 0.00631 0.00397 0.01029 1.52366 D23 -1.65676 -0.00004 0.00681 0.00426 0.01107 -1.64569 D24 2.78646 0.00005 0.00698 0.00433 0.01131 2.79777 D25 -0.38368 0.00006 0.00748 0.00462 0.01210 -0.37158 D26 -0.93576 -0.00002 0.00751 0.00407 0.01158 -0.92417 D27 2.17729 -0.00002 0.00801 0.00436 0.01237 2.18966 D28 3.12211 0.00000 0.00048 0.00035 0.00083 3.12294 D29 -0.02576 0.00000 0.00057 0.00039 0.00097 -0.02479 D30 0.00801 0.00000 -0.00001 0.00007 0.00005 0.00807 D31 -3.13986 -0.00000 0.00008 0.00011 0.00020 -3.13966 D32 -3.11984 -0.00001 -0.00049 -0.00036 -0.00085 -3.12069 D33 0.01509 -0.00000 -0.00043 -0.00036 -0.00079 0.01430 D34 -0.00669 -0.00000 0.00001 -0.00008 -0.00007 -0.00676 D35 3.12823 0.00000 0.00007 -0.00007 -0.00001 3.12822 D36 -0.00371 -0.00000 -0.00000 -0.00002 -0.00003 -0.00374 D37 3.13644 -0.00000 0.00002 0.00001 0.00003 3.13647 D38 -3.13901 0.00000 -0.00010 -0.00007 -0.00017 -3.13918 D39 0.00115 -0.00000 -0.00007 -0.00004 -0.00011 0.00103 D40 -0.00203 0.00000 0.00002 -0.00000 0.00002 -0.00201 D41 3.14135 0.00000 0.00011 0.00008 0.00018 3.14153 D42 3.14100 0.00000 -0.00000 -0.00004 -0.00004 3.14096 D43 0.00120 0.00001 0.00008 0.00004 0.00012 0.00132 D44 0.00334 -0.00000 -0.00003 -0.00001 -0.00004 0.00331 D45 -3.13606 0.00000 0.00005 0.00006 0.00011 -3.13595 D46 -3.14004 -0.00001 -0.00011 -0.00009 -0.00020 -3.14024 D47 0.00375 -0.00000 -0.00004 -0.00002 -0.00006 0.00369 D48 0.00108 0.00000 0.00001 0.00005 0.00006 0.00114 D49 -3.13388 -0.00000 -0.00005 0.00005 -0.00000 -3.13388 D50 3.14049 -0.00000 -0.00006 -0.00002 -0.00008 3.14041 D51 0.00553 -0.00001 -0.00012 -0.00002 -0.00014 0.00539 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.021089 0.001800 NO RMS Displacement 0.007222 0.001200 NO Predicted change in Energy=-6.918907D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044372 0.017540 0.142353 2 6 0 0.032788 0.097751 1.635735 3 6 0 1.305680 -0.055183 0.815317 4 1 0 1.863543 0.868837 0.693136 5 6 0 2.163135 -1.279054 0.805347 6 6 0 3.046198 -1.479473 -0.260048 7 6 0 3.875668 -2.592655 -0.295353 8 6 0 3.839364 -3.524178 0.738571 9 6 0 2.970218 -3.330853 1.805433 10 6 0 2.138755 -2.215117 1.837750 11 1 0 1.471485 -2.073836 2.679444 12 1 0 2.938453 -4.047620 2.617496 13 1 0 4.485876 -4.393160 0.712344 14 1 0 4.550503 -2.734481 -1.131198 15 1 0 3.077448 -0.758584 -1.069446 16 6 0 -0.267185 1.354857 2.416036 17 1 0 0.211564 1.308296 3.397196 18 1 0 0.096435 2.245042 1.902984 19 1 0 -1.342456 1.470424 2.570027 20 1 0 -0.315381 -0.814338 2.108588 21 17 0 -0.739926 -1.446989 -0.586182 22 17 0 -0.437223 1.471346 -0.810615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497523 0.000000 3 C 1.510235 1.522080 0.000000 4 H 2.160604 2.198801 1.086256 0.000000 5 C 2.644581 2.668991 1.494385 2.171585 0.000000 6 C 3.457543 3.893876 2.492873 2.796747 1.398226 7 C 4.729844 5.072979 3.778517 4.124038 2.422779 8 C 5.289863 5.330412 4.296436 4.817106 2.802638 9 C 4.802637 4.518032 3.805395 4.483227 2.421040 10 C 3.553192 3.134528 2.530750 3.301008 1.393795 11 H 3.620568 2.806238 2.752712 3.571898 2.149953 12 H 5.616859 5.156631 4.674757 5.387963 3.398523 13 H 6.348411 6.391473 5.379805 5.879253 3.886057 14 H 5.505309 6.007262 4.636424 4.850964 3.401176 15 H 3.437527 4.161883 2.680721 2.688636 2.149815 16 C 2.647205 1.509691 2.650361 2.782912 3.929155 17 H 3.510777 2.144790 3.118054 3.199077 4.149781 18 H 2.842782 2.164793 2.817149 2.545651 4.230284 19 H 3.112796 2.156022 3.524076 3.763384 4.791962 20 H 2.152103 1.084766 2.208326 3.095850 2.838563 21 Cl 1.777472 2.814290 2.843559 3.711840 3.223713 22 Cl 1.782143 2.844697 2.830487 2.813860 4.115568 6 7 8 9 10 6 C 0.000000 7 C 1.388683 0.000000 8 C 2.409806 1.392139 0.000000 9 C 2.774814 2.403764 1.389599 0.000000 10 C 2.401121 2.776604 2.411204 1.391848 0.000000 11 H 3.387271 3.859882 3.387821 2.142472 1.083355 12 H 3.858399 3.388212 2.148486 1.083609 2.146064 13 H 3.392314 2.151657 1.083419 2.149549 3.394023 14 H 2.144033 1.083583 2.150668 3.387737 3.860170 15 H 1.084335 2.144806 3.390862 3.859145 3.384438 16 C 5.115990 6.332275 6.594134 5.727956 4.343693 17 H 5.402059 6.502153 6.601668 5.627217 4.308175 18 H 5.220328 6.520629 6.974902 6.273655 4.905949 19 H 5.997625 7.207485 7.426408 6.498925 5.122331 20 H 4.165700 5.148420 5.146074 4.149688 2.838717 21 Cl 3.800284 4.764540 5.199959 4.799368 3.840868 22 Cl 4.598335 5.948330 6.756066 6.443251 5.219148 11 12 13 14 15 11 H 0.000000 12 H 2.460011 0.000000 13 H 4.281974 2.478612 0.000000 14 H 4.943460 4.286693 2.480734 0.000000 15 H 4.285229 4.942734 4.285860 2.465334 0.000000 16 C 3.853348 6.285178 7.650742 7.246769 5.272740 17 H 3.679862 6.060502 7.614773 7.461687 5.695276 18 H 4.598517 6.941555 8.046772 7.337617 5.171416 19 H 4.526811 6.984071 8.473610 8.130637 6.144087 20 H 2.259447 4.615251 6.148946 6.153046 4.649118 21 Cl 3.993444 5.527866 6.138005 5.472048 3.908937 22 Cl 5.328414 7.321620 7.806968 6.532164 4.170431 16 17 18 19 20 16 C 0.000000 17 H 1.092724 0.000000 18 H 1.089895 1.767320 0.000000 19 H 1.092373 1.767901 1.765047 0.000000 20 H 2.191404 2.538455 3.093811 2.547145 0.000000 21 Cl 4.133659 4.936014 4.530623 4.340046 2.800406 22 Cl 3.233227 4.260656 2.871762 3.499742 3.709574 21 22 21 Cl 0.000000 22 Cl 2.942564 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420059 -0.192382 0.134788 2 6 0 -1.249296 1.284885 0.311134 3 6 0 -0.331541 0.520212 -0.632121 4 1 0 -0.588882 0.631036 -1.681619 5 6 0 1.125747 0.291470 -0.393006 6 6 0 1.770836 -0.743174 -1.077407 7 6 0 3.128589 -0.974149 -0.899649 8 6 0 3.866999 -0.169878 -0.035966 9 6 0 3.236900 0.865406 0.643848 10 6 0 1.875615 1.093914 0.465158 11 1 0 1.399416 1.909249 0.996310 12 1 0 3.804244 1.500140 1.314254 13 1 0 4.926345 -0.348937 0.103750 14 1 0 3.611222 -1.783494 -1.434606 15 1 0 1.200575 -1.374446 -1.749778 16 6 0 -2.244412 2.301617 -0.194010 17 1 0 -1.758774 3.273632 -0.309708 18 1 0 -2.661422 2.013684 -1.158929 19 1 0 -3.072122 2.419146 0.509098 20 1 0 -0.810724 1.529717 1.272606 21 17 0 -0.983795 -1.256888 1.489744 22 17 0 -2.816566 -0.827657 -0.771979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2811275 0.4350142 0.4032106 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.5054123009 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.71D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000074 0.000240 -0.000086 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. 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) = -1307.61595854 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030613 -0.000303563 -0.000078791 2 6 -0.000084256 0.000206452 0.000107893 3 6 0.000027969 -0.000140159 -0.000100805 4 1 -0.000052386 0.000038866 0.000035205 5 6 0.000000163 0.000077752 -0.000016487 6 6 0.000010972 -0.000012301 -0.000006100 7 6 0.000011597 0.000014512 -0.000030663 8 6 0.000022052 -0.000034568 -0.000002400 9 6 -0.000029137 -0.000011219 0.000031044 10 6 0.000004680 -0.000029867 0.000051749 11 1 -0.000002581 0.000002839 -0.000003711 12 1 0.000003177 -0.000003146 -0.000002168 13 1 0.000004469 0.000004444 -0.000002523 14 1 0.000001891 -0.000007326 0.000000603 15 1 0.000002178 0.000004181 -0.000001137 16 6 0.000010772 -0.000045682 0.000064588 17 1 -0.000005800 0.000002711 -0.000018399 18 1 0.000007591 0.000008761 0.000013711 19 1 -0.000010751 -0.000016307 -0.000013202 20 1 0.000041894 -0.000017608 -0.000002409 21 17 0.000033189 0.000142909 0.000052913 22 17 -0.000028293 0.000118320 -0.000078912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303563 RMS 0.000063616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154069 RMS 0.000029634 Search for a local minimum. Step number 21 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.57D-06 DEPred=-6.92D-07 R= 2.27D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 2.4000D+00 8.6277D-02 Trust test= 2.27D+00 RLast= 2.88D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00082 0.00442 0.01907 0.01994 0.02026 Eigenvalues --- 0.02500 0.02779 0.02833 0.02839 0.02847 Eigenvalues --- 0.02856 0.02860 0.02862 0.02871 0.03514 Eigenvalues --- 0.04170 0.04941 0.05370 0.05552 0.05731 Eigenvalues --- 0.08492 0.09877 0.14042 0.15273 0.15573 Eigenvalues --- 0.15979 0.15998 0.16000 0.16003 0.16019 Eigenvalues --- 0.16064 0.16384 0.17789 0.21979 0.22008 Eigenvalues --- 0.22755 0.23373 0.23701 0.24575 0.26676 Eigenvalues --- 0.28788 0.30565 0.32190 0.32241 0.32294 Eigenvalues --- 0.33255 0.33260 0.33270 0.33365 0.33522 Eigenvalues --- 0.33887 0.34583 0.34662 0.50306 0.50420 Eigenvalues --- 0.55649 0.56260 0.56788 0.57654 1.90101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.82594316D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.09684 -1.94562 0.84878 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00078459 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82991 0.00010 0.00047 -0.00011 0.00036 2.83027 R2 2.85393 -0.00002 0.00007 -0.00018 -0.00011 2.85382 R3 3.35893 -0.00014 -0.00015 -0.00016 -0.00030 3.35863 R4 3.36776 0.00015 0.00022 -0.00001 0.00021 3.36797 R5 2.87631 0.00006 0.00020 0.00009 0.00029 2.87660 R6 2.85290 -0.00002 -0.00015 -0.00002 -0.00017 2.85273 R7 2.04991 0.00000 0.00004 -0.00001 0.00003 2.04994 R8 2.05273 0.00000 0.00004 -0.00001 0.00003 2.05276 R9 2.82398 0.00001 -0.00016 0.00006 -0.00011 2.82387 R10 2.64226 0.00003 0.00008 -0.00002 0.00006 2.64232 R11 2.63389 0.00007 0.00018 -0.00001 0.00017 2.63406 R12 2.62423 0.00002 -0.00002 0.00003 0.00001 2.62425 R13 2.04910 0.00000 0.00002 -0.00000 0.00001 2.04911 R14 2.63076 0.00003 0.00005 0.00000 0.00005 2.63081 R15 2.04768 0.00000 0.00001 -0.00001 0.00001 2.04768 R16 2.62596 0.00004 0.00006 0.00002 0.00008 2.62604 R17 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R18 2.63021 0.00002 -0.00003 0.00001 -0.00001 2.63020 R19 2.04773 0.00000 0.00001 -0.00001 0.00000 2.04773 R20 2.04724 -0.00000 -0.00000 -0.00000 -0.00001 2.04724 R21 2.06495 -0.00002 -0.00006 -0.00000 -0.00006 2.06489 R22 2.05960 0.00000 0.00005 -0.00001 0.00004 2.05964 R23 2.06429 0.00001 0.00002 0.00000 0.00002 2.06431 R24 5.56064 -0.00001 0.00001 -0.00006 -0.00005 5.56059 A1 2.06353 0.00002 -0.00002 0.00008 0.00006 2.06358 A2 2.09545 -0.00003 -0.00017 -0.00007 -0.00024 2.09521 A3 2.08607 0.00000 0.00045 -0.00001 0.00045 2.08652 A4 2.06532 0.00001 -0.00020 -0.00013 -0.00033 2.06500 A5 2.15291 0.00006 0.00080 0.00006 0.00086 2.15377 A6 1.95317 -0.00001 -0.00050 0.00006 -0.00045 1.95272 A7 2.12754 0.00006 0.00074 0.00001 0.00075 2.12830 A8 2.00302 -0.00003 -0.00075 -0.00008 -0.00083 2.00219 A9 1.99442 -0.00003 -0.00017 0.00000 -0.00017 1.99425 A10 1.94767 -0.00002 -0.00076 0.00012 -0.00064 1.94703 A11 2.15243 -0.00001 0.00070 0.00003 0.00073 2.15317 A12 1.98738 -0.00006 -0.00084 -0.00000 -0.00084 1.98655 A13 2.17212 0.00001 0.00019 -0.00003 0.00016 2.17228 A14 1.98366 0.00004 0.00036 -0.00005 0.00031 1.98398 A15 2.07699 0.00003 0.00019 -0.00004 0.00015 2.07714 A16 2.13535 -0.00002 -0.00006 0.00001 -0.00005 2.13530 A17 2.07051 -0.00002 -0.00012 0.00003 -0.00009 2.07042 A18 2.10773 0.00001 0.00005 -0.00000 0.00005 2.10778 A19 2.08480 -0.00000 -0.00006 0.00003 -0.00004 2.08476 A20 2.09063 -0.00000 0.00001 -0.00002 -0.00001 2.09062 A21 2.09662 0.00000 0.00003 -0.00002 0.00001 2.09663 A22 2.09038 0.00001 0.00004 0.00001 0.00004 2.09043 A23 2.09618 -0.00001 -0.00006 0.00001 -0.00006 2.09613 A24 2.08681 0.00000 -0.00002 0.00001 -0.00001 2.08680 A25 2.09804 -0.00001 -0.00004 -0.00000 -0.00004 2.09800 A26 2.09833 0.00001 0.00005 -0.00000 0.00005 2.09838 A27 2.09785 -0.00000 -0.00001 0.00000 -0.00001 2.09784 A28 2.09632 -0.00000 -0.00003 -0.00000 -0.00003 2.09629 A29 2.08901 0.00001 0.00004 -0.00000 0.00004 2.08905 A30 2.10681 0.00001 0.00007 -0.00002 0.00005 2.10686 A31 2.09287 -0.00001 -0.00009 0.00003 -0.00006 2.09281 A32 2.08349 0.00000 0.00003 -0.00001 0.00001 2.08350 A33 1.91937 0.00000 0.00007 -0.00007 0.00001 1.91937 A34 1.95036 0.00002 0.00017 0.00003 0.00019 1.95055 A35 1.93536 -0.00003 -0.00030 0.00004 -0.00026 1.93511 A36 1.88736 -0.00001 -0.00011 0.00002 -0.00008 1.88728 A37 1.88514 0.00001 0.00009 -0.00000 0.00009 1.88523 A38 1.88426 0.00001 0.00008 -0.00002 0.00006 1.88432 D1 -2.43578 0.00003 0.00113 -0.00005 0.00108 -2.43469 D2 0.05424 0.00004 0.00121 0.00013 0.00134 0.05558 D3 0.04851 0.00001 0.00077 0.00004 0.00082 0.04932 D4 2.53852 0.00001 0.00086 0.00022 0.00108 2.53960 D5 2.55626 0.00002 0.00079 -0.00006 0.00073 2.55699 D6 0.09610 -0.00000 0.00026 -0.00020 0.00007 0.09616 D7 0.08413 0.00002 0.00044 0.00008 0.00051 0.08465 D8 -2.37603 -0.00001 -0.00009 -0.00006 -0.00015 -2.37618 D9 -0.19289 -0.00002 -0.00111 0.00010 -0.00101 -0.19391 D10 2.36727 -0.00004 -0.00156 -0.00007 -0.00163 2.36563 D11 -2.72573 -0.00000 -0.00072 0.00022 -0.00050 -2.72623 D12 -0.16557 -0.00002 -0.00116 0.00004 -0.00112 -0.16669 D13 -2.75771 0.00000 -0.00094 0.00000 -0.00094 -2.75865 D14 -0.66150 0.00000 -0.00091 -0.00000 -0.00091 -0.66241 D15 1.44166 0.00000 -0.00091 0.00002 -0.00089 1.44078 D16 -1.48649 0.00000 -0.00034 -0.00006 -0.00040 -1.48690 D17 0.60972 0.00000 -0.00032 -0.00006 -0.00038 0.60934 D18 2.71288 0.00001 -0.00031 -0.00004 -0.00035 2.71253 D19 1.04906 -0.00001 -0.00093 -0.00020 -0.00112 1.04794 D20 -3.13791 -0.00001 -0.00090 -0.00020 -0.00110 -3.13901 D21 -1.03475 -0.00001 -0.00089 -0.00018 -0.00107 -1.03582 D22 1.52366 -0.00002 0.00037 0.00010 0.00048 1.52414 D23 -1.64569 -0.00002 0.00058 0.00008 0.00066 -1.64503 D24 2.79777 0.00003 0.00100 0.00007 0.00107 2.79885 D25 -0.37158 0.00003 0.00121 0.00004 0.00126 -0.37032 D26 -0.92417 -0.00002 0.00021 -0.00009 0.00012 -0.92406 D27 2.18966 -0.00002 0.00042 -0.00012 0.00030 2.18996 D28 3.12294 0.00000 0.00022 -0.00003 0.00020 3.12313 D29 -0.02479 0.00000 0.00023 -0.00001 0.00022 -0.02458 D30 0.00807 0.00000 0.00002 0.00000 0.00002 0.00809 D31 -3.13966 0.00000 0.00003 0.00001 0.00004 -3.13962 D32 -3.12069 -0.00000 -0.00024 0.00003 -0.00022 -3.12091 D33 0.01430 -0.00000 -0.00014 -0.00001 -0.00016 0.01414 D34 -0.00676 -0.00000 -0.00003 -0.00000 -0.00003 -0.00679 D35 3.12822 0.00000 0.00007 -0.00004 0.00003 3.12825 D36 -0.00374 -0.00000 -0.00003 0.00001 -0.00002 -0.00376 D37 3.13647 -0.00000 -0.00006 0.00001 -0.00005 3.13642 D38 -3.13918 0.00000 -0.00003 -0.00000 -0.00004 -3.13922 D39 0.00103 -0.00000 -0.00007 0.00000 -0.00007 0.00097 D40 -0.00201 0.00000 0.00004 -0.00001 0.00003 -0.00199 D41 3.14153 0.00000 0.00012 -0.00001 0.00011 -3.14154 D42 3.14096 0.00000 0.00008 -0.00002 0.00006 3.14102 D43 0.00132 0.00000 0.00015 -0.00001 0.00014 0.00146 D44 0.00331 -0.00000 -0.00005 0.00001 -0.00004 0.00327 D45 -3.13595 0.00000 0.00004 0.00001 0.00004 -3.13590 D46 -3.14024 -0.00000 -0.00013 0.00001 -0.00012 -3.14036 D47 0.00369 -0.00000 -0.00004 0.00000 -0.00004 0.00365 D48 0.00114 0.00000 0.00004 -0.00001 0.00004 0.00118 D49 -3.13388 -0.00000 -0.00005 0.00004 -0.00002 -3.13390 D50 3.14041 -0.00000 -0.00005 0.00000 -0.00004 3.14037 D51 0.00539 -0.00000 -0.00014 0.00004 -0.00010 0.00529 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003707 0.001800 NO RMS Displacement 0.000784 0.001200 YES Predicted change in Energy=-1.316947D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044911 0.017582 0.141896 2 6 0 0.032817 0.098099 1.635422 3 6 0 1.305351 -0.055438 0.814279 4 1 0 1.862683 0.868890 0.691855 5 6 0 2.163122 -1.279023 0.804812 6 6 0 3.046535 -1.479670 -0.260291 7 6 0 3.876109 -2.592800 -0.295122 8 6 0 3.839626 -3.524109 0.739022 9 6 0 2.970140 -3.330619 1.805630 10 6 0 2.138592 -2.214940 1.837468 11 1 0 1.471057 -2.073522 2.678924 12 1 0 2.938280 -4.047197 2.617856 13 1 0 4.486311 -4.392973 0.713169 14 1 0 4.551170 -2.734822 -1.130754 15 1 0 3.077969 -0.758951 -1.069843 16 6 0 -0.266861 1.354586 2.416659 17 1 0 0.211695 1.307071 3.397832 18 1 0 0.097044 2.245213 1.904534 19 1 0 -1.342175 1.470108 2.570475 20 1 0 -0.314822 -0.814281 2.108142 21 17 0 -0.741888 -1.446355 -0.586082 22 17 0 -0.437275 1.471721 -0.810971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497712 0.000000 3 C 1.510178 1.522233 0.000000 4 H 2.160114 2.198373 1.086272 0.000000 5 C 2.645005 2.669190 1.494330 2.171763 0.000000 6 C 3.458404 3.894301 2.492962 2.797110 1.398257 7 C 4.730695 5.073344 3.778593 4.124476 2.422847 8 C 5.290535 5.330639 4.296498 4.817569 2.802750 9 C 4.803019 4.518068 3.805405 4.483618 2.421148 10 C 3.553421 3.134527 2.530741 3.301296 1.393886 11 H 3.620413 2.805953 2.752640 3.572059 2.149995 12 H 5.617137 5.156585 4.674771 5.388348 3.398644 13 H 6.349119 6.391704 5.379864 5.879717 3.886166 14 H 5.506298 6.007718 4.636549 4.851454 3.401256 15 H 3.438560 4.162444 2.680861 2.688934 2.149826 16 C 2.647902 1.509602 2.650970 2.783129 3.929219 17 H 3.511373 2.144691 3.118856 3.200011 4.149663 18 H 2.844184 2.164866 2.818095 2.546043 4.230639 19 H 3.112993 2.155769 3.524332 3.763215 4.791910 20 H 2.151969 1.084783 2.207914 3.095231 2.838109 21 Cl 1.777312 2.814353 2.843738 3.711774 3.225162 22 Cl 1.782253 2.844760 2.830264 2.812773 4.115751 6 7 8 9 10 6 C 0.000000 7 C 1.388691 0.000000 8 C 2.409845 1.392165 0.000000 9 C 2.774865 2.403812 1.389639 0.000000 10 C 2.401161 2.776631 2.411229 1.391843 0.000000 11 H 3.387297 3.859906 3.387852 2.142471 1.083352 12 H 3.858451 3.388250 2.148502 1.083610 2.146084 13 H 3.392331 2.151655 1.083417 2.149614 3.394062 14 H 2.144070 1.083586 2.150659 3.387770 3.860201 15 H 1.084343 2.144813 3.390902 3.859203 3.384492 16 C 5.116411 6.332441 6.593888 5.727362 4.343176 17 H 5.402232 6.501909 6.600868 5.626037 4.307230 18 H 5.221180 6.521210 6.974985 6.273305 4.905647 19 H 5.997934 7.207590 7.426136 6.498310 5.121779 20 H 4.165446 5.148078 5.145590 4.149029 2.838019 21 Cl 3.802551 4.767063 5.202234 4.801030 3.842067 22 Cl 4.599009 5.949093 6.756676 6.443566 5.219270 11 12 13 14 15 11 H 0.000000 12 H 2.460054 0.000000 13 H 4.282032 2.478667 0.000000 14 H 4.943487 4.286703 2.480671 0.000000 15 H 4.285268 4.942793 4.285870 2.465380 0.000000 16 C 3.852411 6.284319 7.650421 7.247125 5.273578 17 H 3.678483 6.058945 7.613820 7.461637 5.695971 18 H 4.597724 6.940884 8.046771 7.338457 5.172797 19 H 4.525854 6.983208 8.473285 8.130932 6.144778 20 H 2.258505 4.614567 6.148484 6.152788 4.649052 21 Cl 3.993837 5.529307 6.140413 5.474785 3.911247 22 Cl 5.328212 7.321863 7.807645 6.533134 4.171312 16 17 18 19 20 16 C 0.000000 17 H 1.092691 0.000000 18 H 1.089915 1.767255 0.000000 19 H 1.092385 1.767940 1.765111 0.000000 20 H 2.191224 2.537844 3.093799 2.547084 0.000000 21 Cl 4.133687 4.935812 4.531517 4.339350 2.800133 22 Cl 3.234247 4.261724 2.873631 3.500432 3.709719 21 22 21 Cl 0.000000 22 Cl 2.942538 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420244 -0.192537 0.134749 2 6 0 -1.249057 1.284932 0.310604 3 6 0 -0.331207 0.519293 -0.632020 4 1 0 -0.588991 0.630008 -1.681438 5 6 0 1.126093 0.290872 -0.393018 6 6 0 1.771556 -0.743594 -1.077401 7 6 0 3.129337 -0.974319 -0.899469 8 6 0 3.867499 -0.169955 -0.035619 9 6 0 3.237082 0.865172 0.644221 10 6 0 1.875785 1.093426 0.465345 11 1 0 1.399328 1.908599 0.996507 12 1 0 3.804248 1.499979 1.314708 13 1 0 4.926878 -0.348794 0.104117 14 1 0 3.612239 -1.783543 -1.434371 15 1 0 1.201523 -1.374920 -1.749926 16 6 0 -2.243185 2.302642 -0.194246 17 1 0 -1.756847 3.274378 -0.309035 18 1 0 -2.660094 2.015835 -1.159566 19 1 0 -3.071001 2.420093 0.508771 20 1 0 -0.810026 1.529486 1.271956 21 17 0 -0.985715 -1.256578 1.490418 22 17 0 -2.816591 -0.827347 -0.772806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2807355 0.4348880 0.4031362 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.4411669075 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.71D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000037 0.000101 0.000096 Ang= 0.02 deg. 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) = -1307.61595894 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000649 -0.000216087 0.000030046 2 6 -0.000012316 0.000015298 0.000007955 3 6 -0.000002507 0.000020500 -0.000014099 4 1 0.000002082 -0.000000337 0.000006373 5 6 0.000001804 -0.000011738 -0.000004292 6 6 -0.000010932 0.000008524 -0.000001241 7 6 0.000008507 -0.000004225 -0.000005647 8 6 0.000004708 -0.000004571 -0.000002248 9 6 -0.000001595 -0.000006696 0.000007515 10 6 -0.000003786 0.000006521 0.000007618 11 1 0.000000039 -0.000000301 -0.000000917 12 1 -0.000001047 -0.000000933 -0.000001819 13 1 -0.000000882 0.000000105 -0.000000281 14 1 0.000000337 0.000000240 0.000001722 15 1 0.000001360 -0.000000524 0.000000496 16 6 0.000000427 -0.000004251 0.000000918 17 1 -0.000001619 -0.000002412 -0.000000557 18 1 -0.000000469 -0.000000025 0.000002261 19 1 -0.000000500 0.000000136 -0.000001024 20 1 0.000001568 -0.000001308 -0.000004734 21 17 0.000041907 0.000099015 0.000037858 22 17 -0.000027736 0.000103068 -0.000065903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216087 RMS 0.000034435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125949 RMS 0.000016195 Search for a local minimum. Step number 22 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -3.99D-07 DEPred=-1.32D-07 R= 3.03D+00 Trust test= 3.03D+00 RLast= 5.11D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00082 0.00435 0.01920 0.01999 0.02054 Eigenvalues --- 0.02594 0.02696 0.02784 0.02834 0.02842 Eigenvalues --- 0.02852 0.02856 0.02861 0.02864 0.02873 Eigenvalues --- 0.04202 0.04926 0.04999 0.05525 0.05693 Eigenvalues --- 0.08504 0.09967 0.14575 0.15240 0.15612 Eigenvalues --- 0.15951 0.15993 0.15998 0.16000 0.16003 Eigenvalues --- 0.16054 0.16156 0.17834 0.21723 0.22006 Eigenvalues --- 0.22022 0.23060 0.23585 0.24138 0.24914 Eigenvalues --- 0.28608 0.30514 0.32184 0.32258 0.32308 Eigenvalues --- 0.32993 0.33257 0.33269 0.33271 0.33383 Eigenvalues --- 0.33542 0.34560 0.34643 0.50294 0.50380 Eigenvalues --- 0.54286 0.56111 0.56747 0.57043 1.77731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.67883545D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.28548 -0.43495 0.14947 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00109852 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83027 0.00000 0.00004 -0.00001 0.00003 2.83030 R2 2.85382 -0.00001 -0.00015 0.00006 -0.00009 2.85373 R3 3.35863 -0.00011 0.00016 -0.00010 0.00006 3.35870 R4 3.36797 0.00013 -0.00011 0.00006 -0.00005 3.36792 R5 2.87660 0.00001 0.00012 -0.00002 0.00009 2.87669 R6 2.85273 -0.00000 -0.00003 -0.00000 -0.00003 2.85270 R7 2.04994 -0.00000 -0.00001 0.00001 0.00000 2.04994 R8 2.05276 -0.00000 0.00001 0.00000 0.00001 2.05276 R9 2.82387 0.00001 0.00004 -0.00001 0.00004 2.82391 R10 2.64232 -0.00000 -0.00000 -0.00000 -0.00000 2.64232 R11 2.63406 0.00001 0.00003 -0.00000 0.00002 2.63409 R12 2.62425 0.00001 0.00003 0.00000 0.00003 2.62427 R13 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R14 2.63081 0.00001 0.00002 -0.00000 0.00002 2.63083 R15 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R16 2.62604 0.00001 0.00003 -0.00000 0.00003 2.62606 R17 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 R18 2.63020 0.00001 0.00002 0.00000 0.00002 2.63022 R19 2.04773 -0.00000 -0.00000 0.00000 -0.00000 2.04772 R20 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 R21 2.06489 -0.00000 -0.00001 0.00000 -0.00001 2.06488 R22 2.05964 -0.00000 0.00000 -0.00000 0.00000 2.05964 R23 2.06431 0.00000 0.00001 -0.00000 0.00000 2.06431 R24 5.56059 -0.00000 0.00002 -0.00003 -0.00001 5.56059 A1 2.06358 0.00001 -0.00002 0.00004 0.00002 2.06361 A2 2.09521 -0.00000 -0.00003 -0.00005 -0.00008 2.09514 A3 2.08652 0.00001 0.00004 0.00003 0.00007 2.08659 A4 2.06500 -0.00000 -0.00002 -0.00001 -0.00003 2.06497 A5 2.15377 0.00001 0.00012 0.00001 0.00013 2.15390 A6 1.95272 -0.00001 -0.00000 -0.00007 -0.00008 1.95265 A7 2.12830 0.00000 0.00011 0.00001 0.00012 2.12842 A8 2.00219 -0.00000 -0.00017 0.00002 -0.00015 2.00204 A9 1.99425 -0.00000 -0.00001 0.00001 0.00000 1.99425 A10 1.94703 0.00001 0.00001 -0.00002 -0.00001 1.94702 A11 2.15317 -0.00001 0.00010 -0.00004 0.00006 2.15323 A12 1.98655 -0.00000 -0.00010 0.00007 -0.00003 1.98651 A13 2.17228 -0.00000 -0.00013 0.00000 -0.00013 2.17215 A14 1.98398 0.00000 0.00008 -0.00001 0.00007 1.98405 A15 2.07714 0.00000 0.00009 -0.00003 0.00006 2.07720 A16 2.13530 -0.00000 -0.00010 0.00003 -0.00008 2.13522 A17 2.07042 0.00000 0.00001 0.00000 0.00002 2.07044 A18 2.10778 -0.00000 -0.00001 -0.00000 -0.00001 2.10777 A19 2.08476 0.00000 0.00001 0.00000 0.00001 2.08478 A20 2.09062 -0.00000 -0.00001 0.00000 -0.00000 2.09062 A21 2.09663 -0.00000 -0.00000 0.00000 -0.00000 2.09663 A22 2.09043 0.00000 0.00001 -0.00000 0.00001 2.09044 A23 2.09613 -0.00000 -0.00001 0.00000 -0.00001 2.09612 A24 2.08680 0.00000 0.00001 0.00000 0.00001 2.08681 A25 2.09800 -0.00000 -0.00001 0.00000 -0.00001 2.09799 A26 2.09838 -0.00000 0.00001 -0.00001 0.00000 2.09839 A27 2.09784 -0.00000 -0.00001 0.00000 -0.00001 2.09783 A28 2.09629 -0.00000 -0.00000 -0.00000 -0.00000 2.09628 A29 2.08905 0.00000 0.00002 0.00000 0.00002 2.08907 A30 2.10686 -0.00000 -0.00000 -0.00000 -0.00000 2.10686 A31 2.09281 0.00000 -0.00002 0.00000 -0.00002 2.09279 A32 2.08350 0.00000 0.00002 0.00000 0.00002 2.08352 A33 1.91937 -0.00000 -0.00003 0.00001 -0.00001 1.91936 A34 1.95055 0.00000 0.00005 -0.00001 0.00004 1.95059 A35 1.93511 -0.00000 -0.00003 0.00001 -0.00002 1.93508 A36 1.88728 0.00000 -0.00001 0.00000 -0.00001 1.88727 A37 1.88523 0.00000 0.00001 -0.00001 0.00000 1.88523 A38 1.88432 -0.00000 0.00000 -0.00001 -0.00000 1.88432 D1 -2.43469 0.00001 0.00013 0.00003 0.00017 -2.43453 D2 0.05558 0.00001 0.00030 -0.00005 0.00024 0.05582 D3 0.04932 -0.00000 0.00004 0.00002 0.00006 0.04938 D4 2.53960 -0.00000 0.00020 -0.00007 0.00013 2.53973 D5 2.55699 -0.00001 0.00013 -0.00012 0.00001 2.55700 D6 0.09616 -0.00001 -0.00018 -0.00002 -0.00020 0.09596 D7 0.08465 0.00000 0.00012 -0.00016 -0.00004 0.08461 D8 -2.37618 -0.00000 -0.00019 -0.00006 -0.00025 -2.37643 D9 -0.19391 -0.00000 0.00001 -0.00008 -0.00008 -0.19398 D10 2.36563 -0.00000 -0.00026 0.00003 -0.00022 2.36541 D11 -2.72623 -0.00000 0.00012 -0.00015 -0.00003 -2.72626 D12 -0.16669 -0.00000 -0.00014 -0.00004 -0.00018 -0.16686 D13 -2.75865 0.00000 -0.00012 -0.00010 -0.00022 -2.75887 D14 -0.66241 0.00000 -0.00012 -0.00010 -0.00021 -0.66263 D15 1.44078 0.00000 -0.00010 -0.00011 -0.00020 1.44057 D16 -1.48690 -0.00000 -0.00013 -0.00006 -0.00018 -1.48708 D17 0.60934 -0.00000 -0.00012 -0.00005 -0.00017 0.60916 D18 2.71253 -0.00000 -0.00010 -0.00006 -0.00016 2.71236 D19 1.04794 -0.00000 -0.00029 0.00001 -0.00028 1.04766 D20 -3.13901 -0.00000 -0.00029 0.00002 -0.00027 -3.13928 D21 -1.03582 0.00000 -0.00027 0.00001 -0.00026 -1.03608 D22 1.52414 -0.00000 -0.00140 -0.00004 -0.00145 1.52270 D23 -1.64503 -0.00000 -0.00147 -0.00004 -0.00151 -1.64654 D24 2.79885 -0.00001 -0.00138 -0.00007 -0.00146 2.79739 D25 -0.37032 -0.00001 -0.00145 -0.00007 -0.00152 -0.37184 D26 -0.92406 -0.00001 -0.00170 0.00006 -0.00163 -0.92569 D27 2.18996 -0.00001 -0.00176 0.00007 -0.00169 2.18826 D28 3.12313 -0.00000 -0.00007 0.00000 -0.00007 3.12307 D29 -0.02458 -0.00000 -0.00008 -0.00000 -0.00008 -0.02466 D30 0.00809 -0.00000 -0.00000 -0.00000 -0.00001 0.00808 D31 -3.13962 -0.00000 -0.00002 -0.00001 -0.00002 -3.13965 D32 -3.12091 0.00000 0.00007 0.00000 0.00007 -3.12084 D33 0.01414 -0.00000 0.00007 -0.00002 0.00005 0.01419 D34 -0.00679 0.00000 0.00000 0.00001 0.00001 -0.00678 D35 3.12825 -0.00000 0.00001 -0.00002 -0.00001 3.12824 D36 -0.00376 0.00000 -0.00000 0.00000 0.00000 -0.00376 D37 3.13642 -0.00000 -0.00002 0.00000 -0.00002 3.13640 D38 -3.13922 0.00000 0.00001 0.00000 0.00002 -3.13920 D39 0.00097 0.00000 -0.00000 0.00000 0.00000 0.00097 D40 -0.00199 0.00000 0.00001 -0.00000 0.00000 -0.00198 D41 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D42 3.14102 0.00000 0.00002 -0.00000 0.00002 3.14104 D43 0.00146 0.00000 0.00002 -0.00000 0.00002 0.00148 D44 0.00327 0.00000 -0.00001 0.00000 -0.00000 0.00327 D45 -3.13590 0.00000 -0.00000 0.00000 -0.00000 -3.13590 D46 -3.14036 0.00000 -0.00000 0.00000 0.00000 -3.14036 D47 0.00365 0.00000 -0.00000 0.00001 0.00000 0.00365 D48 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D49 -3.13390 0.00000 -0.00001 0.00002 0.00001 -3.13388 D50 3.14037 -0.00000 -0.00000 -0.00001 -0.00001 3.14036 D51 0.00529 0.00000 -0.00001 0.00002 0.00001 0.00530 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003153 0.001800 NO RMS Displacement 0.001099 0.001200 YES Predicted change in Energy=-1.666694D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044330 0.018241 0.141388 2 6 0 0.032659 0.097974 1.635012 3 6 0 1.305581 -0.055229 0.814319 4 1 0 1.863017 0.869139 0.692654 5 6 0 2.163241 -1.278916 0.804836 6 6 0 3.045890 -1.480239 -0.260771 7 6 0 3.875363 -2.593464 -0.295533 8 6 0 3.839530 -3.524174 0.739185 9 6 0 2.970794 -3.330006 1.806299 10 6 0 2.139349 -2.214236 1.838063 11 1 0 1.472410 -2.072251 2.679896 12 1 0 2.939455 -4.046116 2.618957 13 1 0 4.486133 -4.393098 0.713379 14 1 0 4.549821 -2.736041 -1.131557 15 1 0 3.076803 -0.760005 -1.070774 16 6 0 -0.267374 1.353940 2.416920 17 1 0 0.210546 1.305674 3.398361 18 1 0 0.096942 2.244908 1.905679 19 1 0 -1.342778 1.469449 2.570125 20 1 0 -0.315154 -0.814717 2.107004 21 17 0 -0.741181 -1.445217 -0.587750 22 17 0 -0.436148 1.472954 -0.810780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497731 0.000000 3 C 1.510130 1.522281 0.000000 4 H 2.160068 2.198396 1.086276 0.000000 5 C 2.645024 2.669157 1.494349 2.171833 0.000000 6 C 3.457837 3.894138 2.493020 2.797818 1.398255 7 C 4.730317 5.073187 3.778649 4.125005 2.422852 8 C 5.290599 5.330547 4.296524 4.817672 2.802756 9 C 4.803505 4.518078 3.805407 4.483324 2.421165 10 C 3.554028 3.134596 2.530718 3.300837 1.393899 11 H 3.621420 2.806161 2.752560 3.571201 2.149996 12 H 5.617857 5.156655 4.674766 5.387865 3.398667 13 H 6.349188 6.391602 5.379889 5.879822 3.886171 14 H 5.505695 6.007520 4.636623 4.852214 3.401263 15 H 3.437510 4.162237 2.680953 2.690179 2.149831 16 C 2.647996 1.509586 2.651089 2.783288 3.929203 17 H 3.511455 2.144663 3.119043 3.200324 4.149638 18 H 2.844419 2.164882 2.818245 2.546211 4.230695 19 H 3.112995 2.155738 3.524387 3.763296 4.791861 20 H 2.151932 1.084784 2.207858 3.095188 2.837880 21 Cl 1.777345 2.814417 2.843782 3.711809 3.225310 22 Cl 1.782228 2.844689 2.830179 2.812663 4.115803 6 7 8 9 10 6 C 0.000000 7 C 1.388706 0.000000 8 C 2.409865 1.392174 0.000000 9 C 2.774898 2.403839 1.389653 0.000000 10 C 2.401182 2.776652 2.411242 1.391852 0.000000 11 H 3.387306 3.859926 3.387876 2.142493 1.083352 12 H 3.858482 3.388270 2.148511 1.083609 2.146101 13 H 3.392347 2.151657 1.083416 2.149626 3.394076 14 H 2.144088 1.083585 2.150660 3.387789 3.860220 15 H 1.084342 2.144824 3.390920 3.859235 3.384515 16 C 5.116671 6.332588 6.593744 5.726949 4.342727 17 H 5.402752 6.502231 6.600619 5.625225 4.306342 18 H 5.221735 6.521628 6.974953 6.272843 4.905095 19 H 5.997920 7.207514 7.425964 6.498085 5.121588 20 H 4.164840 5.147481 5.145239 4.149042 2.838233 21 Cl 3.801322 4.766166 5.202474 4.802360 3.843620 22 Cl 4.598744 5.948980 6.756857 6.443973 5.219668 11 12 13 14 15 11 H 0.000000 12 H 2.460097 0.000000 13 H 4.282062 2.478677 0.000000 14 H 4.943506 4.286715 2.480662 0.000000 15 H 4.285276 4.942823 4.285882 2.465399 0.000000 16 C 3.851596 6.283723 7.650251 7.247413 5.274115 17 H 3.676801 6.057728 7.613526 7.462232 5.696983 18 H 4.596649 6.940146 8.046720 7.339126 5.173813 19 H 4.525591 6.982934 8.473086 8.130886 6.144860 20 H 2.259420 4.614814 6.148118 6.152051 4.648294 21 Cl 3.996332 5.531250 6.140664 5.473267 3.908942 22 Cl 5.328780 7.322427 7.807848 6.532872 4.170675 16 17 18 19 20 16 C 0.000000 17 H 1.092686 0.000000 18 H 1.089916 1.767248 0.000000 19 H 1.092387 1.767940 1.765112 0.000000 20 H 2.191211 2.537720 3.093810 2.547138 0.000000 21 Cl 4.133741 4.935815 4.531739 4.339283 2.800130 22 Cl 3.234300 4.261815 2.873891 3.500359 3.709656 21 22 21 Cl 0.000000 22 Cl 2.942535 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420255 -0.192565 0.134644 2 6 0 -1.248890 1.284847 0.310953 3 6 0 -0.331183 0.519292 -0.631955 4 1 0 -0.589024 0.630362 -1.681325 5 6 0 1.126134 0.290807 -0.392995 6 6 0 1.771252 -0.744660 -1.076184 7 6 0 3.129051 -0.975381 -0.898269 8 6 0 3.867554 -0.170007 -0.035637 9 6 0 3.237470 0.866120 0.643015 10 6 0 1.876159 1.094364 0.464159 11 1 0 1.399941 1.910308 0.994350 12 1 0 3.804910 1.501700 1.312537 13 1 0 4.926935 -0.348846 0.104075 14 1 0 3.611698 -1.785389 -1.432211 15 1 0 1.200956 -1.376781 -1.747737 16 6 0 -2.242849 2.302956 -0.193378 17 1 0 -1.756356 3.274673 -0.307634 18 1 0 -2.659806 2.016754 -1.158858 19 1 0 -3.070646 2.420149 0.509704 20 1 0 -0.809648 1.528963 1.272322 21 17 0 -0.985929 -1.257121 1.490016 22 17 0 -2.816755 -0.826792 -0.773036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2807336 0.4349278 0.4030772 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.4349945417 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.71D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 -0.000010 0.000041 Ang= 0.01 deg. 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) = -1307.61595894 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015190 -0.000217567 0.000037070 2 6 0.000008408 -0.000010572 -0.000008873 3 6 -0.000005822 0.000023236 0.000012247 4 1 0.000006615 -0.000002846 0.000004070 5 6 -0.000000978 -0.000015059 -0.000007379 6 6 -0.000005750 -0.000000531 -0.000000624 7 6 0.000000717 -0.000002065 0.000003988 8 6 -0.000002300 0.000004000 -0.000000691 9 6 0.000002566 -0.000000061 -0.000002483 10 6 0.000001718 0.000007239 -0.000000737 11 1 -0.000002634 0.000000291 -0.000000578 12 1 -0.000001789 -0.000000928 -0.000000968 13 1 -0.000001067 -0.000000935 0.000000045 14 1 0.000000663 0.000001119 0.000000707 15 1 0.000000372 -0.000000383 0.000000887 16 6 -0.000004403 0.000000772 -0.000006416 17 1 -0.000000794 -0.000001756 0.000001854 18 1 -0.000000176 -0.000000730 -0.000000148 19 1 0.000000236 0.000001815 0.000000837 20 1 -0.000000585 -0.000001897 -0.000002119 21 17 0.000049500 0.000105265 0.000044380 22 17 -0.000029308 0.000111594 -0.000075069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217567 RMS 0.000035880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137762 RMS 0.000017573 Search for a local minimum. Step number 23 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -3.54D-09 DEPred=-1.67D-08 R= 2.12D-01 Trust test= 2.12D-01 RLast= 3.90D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00052 0.00430 0.01906 0.02001 0.02048 Eigenvalues --- 0.02509 0.02749 0.02779 0.02832 0.02844 Eigenvalues --- 0.02853 0.02856 0.02861 0.02865 0.02871 Eigenvalues --- 0.04113 0.04888 0.05268 0.05525 0.05697 Eigenvalues --- 0.08469 0.09913 0.14174 0.15283 0.15622 Eigenvalues --- 0.15840 0.15981 0.15998 0.16001 0.16003 Eigenvalues --- 0.16027 0.16083 0.17581 0.19002 0.21995 Eigenvalues --- 0.22013 0.23039 0.23730 0.24258 0.25651 Eigenvalues --- 0.28419 0.30377 0.32179 0.32252 0.32308 Eigenvalues --- 0.32891 0.33257 0.33270 0.33271 0.33391 Eigenvalues --- 0.33521 0.34542 0.34628 0.50289 0.50401 Eigenvalues --- 0.53356 0.56142 0.56542 0.56831 1.16082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.00033440D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.94832 -2.00000 0.05168 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00274451 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83030 -0.00001 0.00005 0.00001 0.00006 2.83036 R2 2.85373 -0.00000 -0.00017 -0.00001 -0.00018 2.85355 R3 3.35870 -0.00012 0.00014 -0.00008 0.00006 3.35875 R4 3.36792 0.00014 -0.00010 0.00009 -0.00001 3.36791 R5 2.87669 -0.00001 0.00016 -0.00005 0.00011 2.87681 R6 2.85270 -0.00000 -0.00005 -0.00001 -0.00006 2.85264 R7 2.04994 0.00000 0.00000 0.00001 0.00001 2.04996 R8 2.05276 0.00000 0.00001 0.00000 0.00001 2.05278 R9 2.82391 0.00000 0.00008 -0.00001 0.00006 2.82397 R10 2.64232 -0.00000 -0.00001 -0.00001 -0.00002 2.64230 R11 2.63409 -0.00001 0.00004 -0.00002 0.00002 2.63411 R12 2.62427 -0.00000 0.00005 -0.00001 0.00004 2.62432 R13 2.04911 -0.00000 -0.00001 -0.00000 -0.00001 2.04910 R14 2.63083 -0.00000 0.00003 -0.00001 0.00002 2.63085 R15 2.04768 -0.00000 -0.00001 0.00000 -0.00000 2.04767 R16 2.62606 -0.00000 0.00005 -0.00001 0.00004 2.62610 R17 2.04736 0.00000 -0.00000 0.00000 -0.00000 2.04736 R18 2.63022 -0.00000 0.00004 -0.00001 0.00003 2.63024 R19 2.04772 -0.00000 -0.00001 0.00000 -0.00000 2.04772 R20 2.04724 0.00000 -0.00000 0.00001 0.00001 2.04725 R21 2.06488 0.00000 -0.00001 0.00000 -0.00001 2.06487 R22 2.05964 -0.00000 -0.00000 0.00000 0.00000 2.05964 R23 2.06431 -0.00000 0.00000 0.00000 0.00001 2.06432 R24 5.56059 -0.00000 -0.00001 0.00006 0.00005 5.56064 A1 2.06361 0.00000 0.00004 0.00005 0.00009 2.06370 A2 2.09514 0.00001 -0.00014 -0.00001 -0.00015 2.09499 A3 2.08659 0.00000 0.00011 0.00002 0.00013 2.08672 A4 2.06497 0.00000 -0.00004 -0.00009 -0.00013 2.06485 A5 2.15390 -0.00000 0.00021 -0.00002 0.00019 2.15409 A6 1.95265 -0.00000 -0.00013 0.00000 -0.00012 1.95252 A7 2.12842 -0.00000 0.00020 0.00010 0.00030 2.12872 A8 2.00204 -0.00000 -0.00024 -0.00013 -0.00037 2.00167 A9 1.99425 0.00000 0.00001 0.00002 0.00003 1.99428 A10 1.94702 0.00000 0.00002 0.00003 0.00005 1.94706 A11 2.15323 -0.00001 0.00008 -0.00007 0.00002 2.15324 A12 1.98651 0.00001 -0.00002 0.00001 -0.00000 1.98651 A13 2.17215 -0.00001 -0.00027 -0.00005 -0.00032 2.17183 A14 1.98405 0.00000 0.00013 0.00004 0.00017 1.98422 A15 2.07720 0.00000 0.00010 0.00005 0.00016 2.07736 A16 2.13522 -0.00001 -0.00014 -0.00007 -0.00021 2.13501 A17 2.07044 0.00000 0.00004 0.00001 0.00005 2.07049 A18 2.10777 -0.00000 -0.00002 -0.00001 -0.00003 2.10774 A19 2.08478 0.00000 0.00003 0.00000 0.00003 2.08480 A20 2.09062 0.00000 -0.00001 0.00001 0.00000 2.09062 A21 2.09663 -0.00000 -0.00000 0.00000 -0.00000 2.09663 A22 2.09044 -0.00000 0.00002 -0.00000 0.00001 2.09045 A23 2.09612 0.00000 -0.00001 0.00000 -0.00001 2.09611 A24 2.08681 0.00000 0.00002 0.00001 0.00002 2.08683 A25 2.09799 0.00000 -0.00002 0.00000 -0.00001 2.09798 A26 2.09839 -0.00000 -0.00000 -0.00001 -0.00001 2.09838 A27 2.09783 -0.00000 -0.00002 -0.00000 -0.00002 2.09781 A28 2.09628 0.00000 -0.00001 0.00000 -0.00001 2.09628 A29 2.08907 -0.00000 0.00003 0.00000 0.00003 2.08910 A30 2.10686 -0.00000 -0.00001 -0.00001 -0.00001 2.10685 A31 2.09279 -0.00000 -0.00003 -0.00002 -0.00006 2.09273 A32 2.08352 0.00000 0.00004 0.00003 0.00007 2.08359 A33 1.91936 -0.00000 -0.00003 0.00000 -0.00003 1.91933 A34 1.95059 -0.00000 0.00007 -0.00001 0.00006 1.95066 A35 1.93508 0.00000 -0.00004 0.00002 -0.00002 1.93506 A36 1.88727 0.00000 -0.00001 -0.00000 -0.00001 1.88726 A37 1.88523 -0.00000 0.00000 -0.00000 0.00000 1.88523 A38 1.88432 -0.00000 -0.00001 -0.00000 -0.00001 1.88431 D1 -2.43453 0.00000 0.00027 0.00013 0.00040 -2.43413 D2 0.05582 0.00000 0.00040 0.00015 0.00055 0.05637 D3 0.04938 -0.00000 0.00007 0.00025 0.00032 0.04970 D4 2.53973 -0.00000 0.00020 0.00026 0.00047 2.54020 D5 2.55700 -0.00001 -0.00002 -0.00005 -0.00007 2.55693 D6 0.09596 -0.00001 -0.00040 -0.00008 -0.00048 0.09548 D7 0.08461 0.00000 -0.00010 0.00001 -0.00008 0.08453 D8 -2.37643 0.00000 -0.00048 -0.00002 -0.00049 -2.37692 D9 -0.19398 0.00000 -0.00010 0.00009 -0.00001 -0.19399 D10 2.36541 0.00001 -0.00035 0.00011 -0.00023 2.36518 D11 -2.72626 0.00000 -0.00003 0.00010 0.00007 -2.72619 D12 -0.16686 0.00000 -0.00028 0.00013 -0.00016 -0.16702 D13 -2.75887 -0.00000 -0.00039 -0.00012 -0.00050 -2.75937 D14 -0.66263 -0.00000 -0.00037 -0.00013 -0.00049 -0.66312 D15 1.44057 -0.00000 -0.00035 -0.00012 -0.00047 1.44010 D16 -1.48708 -0.00000 -0.00034 -0.00007 -0.00040 -1.48749 D17 0.60916 -0.00000 -0.00032 -0.00008 -0.00040 0.60877 D18 2.71236 -0.00000 -0.00030 -0.00007 -0.00037 2.71199 D19 1.04766 0.00000 -0.00048 -0.00013 -0.00061 1.04706 D20 -3.13928 0.00000 -0.00046 -0.00014 -0.00060 -3.13988 D21 -1.03608 0.00000 -0.00044 -0.00013 -0.00058 -1.03666 D22 1.52270 -0.00000 -0.00284 -0.00086 -0.00370 1.51900 D23 -1.64654 -0.00000 -0.00297 -0.00089 -0.00386 -1.65039 D24 2.79739 -0.00001 -0.00290 -0.00090 -0.00380 2.79359 D25 -0.37184 -0.00001 -0.00303 -0.00093 -0.00396 -0.37580 D26 -0.92569 -0.00000 -0.00319 -0.00088 -0.00407 -0.92976 D27 2.18826 -0.00000 -0.00332 -0.00092 -0.00423 2.18403 D28 3.12307 -0.00000 -0.00014 -0.00006 -0.00020 3.12287 D29 -0.02466 -0.00000 -0.00018 -0.00007 -0.00024 -0.02490 D30 0.00808 -0.00000 -0.00001 -0.00002 -0.00004 0.00804 D31 -3.13965 -0.00000 -0.00005 -0.00003 -0.00008 -3.13973 D32 -3.12084 0.00000 0.00014 0.00006 0.00020 -3.12064 D33 0.01419 0.00000 0.00011 0.00006 0.00017 0.01435 D34 -0.00678 0.00000 0.00002 0.00003 0.00004 -0.00674 D35 3.12824 0.00000 -0.00002 0.00003 0.00001 3.12825 D36 -0.00376 0.00000 0.00000 0.00001 0.00001 -0.00375 D37 3.13640 0.00000 -0.00003 -0.00000 -0.00003 3.13637 D38 -3.13920 0.00000 0.00004 0.00002 0.00005 -3.13915 D39 0.00097 0.00000 0.00001 0.00000 0.00001 0.00098 D40 -0.00198 0.00000 0.00001 0.00000 0.00001 -0.00197 D41 -3.14154 -0.00000 -0.00000 -0.00001 -0.00002 -3.14156 D42 3.14104 0.00000 0.00004 0.00002 0.00006 3.14110 D43 0.00148 -0.00000 0.00003 -0.00000 0.00003 0.00151 D44 0.00327 0.00000 -0.00000 -0.00000 -0.00001 0.00326 D45 -3.13590 -0.00000 -0.00000 -0.00002 -0.00002 -3.13592 D46 -3.14036 0.00000 0.00001 0.00002 0.00002 -3.14034 D47 0.00365 0.00000 0.00001 0.00000 0.00001 0.00366 D48 0.00118 -0.00000 -0.00001 -0.00001 -0.00002 0.00116 D49 -3.13388 -0.00000 0.00003 -0.00001 0.00001 -3.13387 D50 3.14036 -0.00000 -0.00001 0.00000 -0.00001 3.14035 D51 0.00530 0.00000 0.00003 -0.00000 0.00003 0.00533 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.007733 0.001800 NO RMS Displacement 0.002744 0.001200 NO Predicted change in Energy=-4.968586D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042795 0.019844 0.140222 2 6 0 0.032334 0.097628 1.634073 3 6 0 1.306225 -0.054682 0.814608 4 1 0 1.863962 0.869763 0.694852 5 6 0 2.163555 -1.278640 0.804964 6 6 0 3.044228 -1.481640 -0.261947 7 6 0 3.873413 -2.595112 -0.296604 8 6 0 3.839226 -3.524345 0.739511 9 6 0 2.972424 -3.328497 1.807918 10 6 0 2.141265 -2.212495 1.839569 11 1 0 1.475831 -2.069095 2.682359 12 1 0 2.942389 -4.043465 2.621627 13 1 0 4.485590 -4.393448 0.713770 14 1 0 4.546321 -2.739060 -1.133637 15 1 0 3.073810 -0.762594 -1.073049 16 6 0 -0.268763 1.352365 2.417481 17 1 0 0.207581 1.302436 3.399597 18 1 0 0.096473 2.244133 1.908293 19 1 0 -1.344400 1.467756 2.569158 20 1 0 -0.315834 -0.815839 2.104315 21 17 0 -0.739113 -1.442444 -0.591842 22 17 0 -0.433155 1.476001 -0.810324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497761 0.000000 3 C 1.510036 1.522340 0.000000 4 H 2.160023 2.198451 1.086283 0.000000 5 C 2.644981 2.669014 1.494383 2.171984 0.000000 6 C 3.456285 3.893646 2.493157 2.799569 1.398246 7 C 4.729218 5.072696 3.778760 4.126286 2.422842 8 C 5.290606 5.330230 4.296544 4.817867 2.802739 9 C 4.804597 4.518040 3.805358 4.482521 2.421178 10 C 3.555451 3.134722 2.530611 3.299634 1.393911 11 H 3.623859 2.806648 2.752293 3.568993 2.149976 12 H 5.619536 5.156776 4.674692 5.386583 3.398692 13 H 6.349203 6.391260 5.379909 5.880023 3.886154 14 H 5.504021 6.006920 4.636784 4.854073 3.401260 15 H 3.434744 4.161618 2.681183 2.693286 2.149837 16 C 2.648128 1.509554 2.651334 2.783680 3.929195 17 H 3.511589 2.144609 3.119448 3.201008 4.149688 18 H 2.844808 2.164900 2.818545 2.546635 4.230849 19 H 3.112934 2.155698 3.524497 3.763537 4.791745 20 H 2.151878 1.084790 2.207664 3.095053 2.837229 21 Cl 1.777375 2.814543 2.843834 3.711857 3.225427 22 Cl 1.782221 2.844586 2.829989 2.812441 4.115836 6 7 8 9 10 6 C 0.000000 7 C 1.388729 0.000000 8 C 2.409893 1.392185 0.000000 9 C 2.774955 2.403882 1.389674 0.000000 10 C 2.401220 2.776683 2.411255 1.391866 0.000000 11 H 3.387316 3.859963 3.387927 2.142553 1.083357 12 H 3.858538 3.388304 2.148525 1.083607 2.146129 13 H 3.392369 2.151657 1.083415 2.149639 3.394089 14 H 2.144116 1.083582 2.150661 3.387821 3.860248 15 H 1.084338 2.144844 3.390945 3.859289 3.384552 16 C 5.117306 6.332966 6.593440 5.726023 4.341710 17 H 5.404123 6.503161 6.600205 5.623463 4.304365 18 H 5.223081 6.522663 6.974925 6.271792 4.903817 19 H 5.997845 7.207292 7.425541 6.497577 5.121173 20 H 4.163232 5.145874 5.144241 4.148969 2.838675 21 Cl 3.797899 4.763529 5.202692 4.805367 3.847247 22 Cl 4.597886 5.948479 6.757122 6.444872 5.220591 11 12 13 14 15 11 H 0.000000 12 H 2.460208 0.000000 13 H 4.282127 2.478684 0.000000 14 H 4.943540 4.286733 2.480645 0.000000 15 H 4.285274 4.942875 4.285901 2.465436 0.000000 16 C 3.849696 6.282369 7.649893 7.248119 5.275381 17 H 3.672888 6.055004 7.613023 7.463817 5.699489 18 H 4.594098 6.938441 8.046658 7.340755 5.176228 19 H 4.525023 6.982326 8.472601 8.130719 6.144975 20 H 2.261603 4.615323 6.147078 6.150095 4.646306 21 Cl 4.002382 5.535807 6.140893 5.469055 3.902837 22 Cl 5.330175 7.323735 7.808159 6.531956 4.168829 16 17 18 19 20 16 C 0.000000 17 H 1.092680 0.000000 18 H 1.089917 1.767237 0.000000 19 H 1.092390 1.767938 1.765112 0.000000 20 H 2.191209 2.537480 3.093840 2.547319 0.000000 21 Cl 4.133789 4.935806 4.532078 4.339074 2.800190 22 Cl 3.234352 4.261937 2.874267 3.500191 3.709638 21 22 21 Cl 0.000000 22 Cl 2.942562 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420238 -0.192593 0.134476 2 6 0 -1.248483 1.284685 0.311780 3 6 0 -0.331172 0.519395 -0.631825 4 1 0 -0.589149 0.631261 -1.681084 5 6 0 1.126163 0.290695 -0.392972 6 6 0 1.770368 -0.747357 -1.073074 7 6 0 3.128197 -0.978076 -0.895209 8 6 0 3.867582 -0.170122 -0.035734 9 6 0 3.238376 0.868571 0.639849 10 6 0 1.877041 1.096801 0.461056 11 1 0 1.401429 1.914717 0.988758 12 1 0 3.806520 1.506122 1.306890 13 1 0 4.926965 -0.348973 0.103936 14 1 0 3.610169 -1.790106 -1.426680 15 1 0 1.199375 -1.381510 -1.742108 16 6 0 -2.242262 2.303553 -0.191275 17 1 0 -1.755557 3.275282 -0.304458 18 1 0 -2.659422 2.018594 -1.157036 19 1 0 -3.069942 2.420120 0.512056 20 1 0 -0.808628 1.527880 1.273109 21 17 0 -0.986165 -1.258320 1.489049 22 17 0 -2.817081 -0.825603 -0.773509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2807733 0.4350518 0.4029500 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.4326732757 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.71D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 -0.000039 0.000084 Ang= 0.02 deg. 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) = -1307.61595894 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031702 -0.000206359 0.000040839 2 6 0.000032503 -0.000061831 -0.000030705 3 6 -0.000006234 0.000031449 0.000049236 4 1 0.000013982 -0.000006650 -0.000002409 5 6 -0.000004565 -0.000016405 -0.000010268 6 6 0.000003846 -0.000014394 -0.000000874 7 6 -0.000011310 0.000003166 0.000016276 8 6 -0.000011933 0.000013770 0.000003155 9 6 0.000008165 0.000007568 -0.000015739 10 6 0.000010429 0.000007376 -0.000010411 11 1 -0.000005649 -0.000000075 -0.000000695 12 1 -0.000002531 -0.000001135 0.000000490 13 1 -0.000001042 -0.000002155 0.000000450 14 1 0.000000974 0.000002217 -0.000000668 15 1 -0.000001246 0.000000313 0.000001532 16 6 -0.000006675 0.000011559 -0.000014778 17 1 0.000000463 0.000000621 0.000005991 18 1 0.000000124 -0.000002013 -0.000003281 19 1 0.000002128 0.000002386 0.000002626 20 1 -0.000011301 0.000001292 0.000000877 21 17 0.000057515 0.000112858 0.000053108 22 17 -0.000035937 0.000116442 -0.000084751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206359 RMS 0.000038599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150241 RMS 0.000020222 Search for a local minimum. Step number 24 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= 5.26D-09 DEPred=-4.97D-08 R=-1.06D-01 Trust test=-1.06D-01 RLast= 9.87D-03 DXMaxT set to 7.14D-01 ITU= -1 0 0 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00034 0.00434 0.01898 0.01972 0.02013 Eigenvalues --- 0.02590 0.02773 0.02824 0.02835 0.02846 Eigenvalues --- 0.02856 0.02859 0.02862 0.02869 0.02973 Eigenvalues --- 0.03857 0.05013 0.05337 0.05536 0.05705 Eigenvalues --- 0.08456 0.09729 0.13415 0.15008 0.15380 Eigenvalues --- 0.15701 0.15981 0.15999 0.16001 0.16004 Eigenvalues --- 0.16017 0.16069 0.16682 0.18198 0.21992 Eigenvalues --- 0.22009 0.23025 0.23737 0.24072 0.25780 Eigenvalues --- 0.28705 0.30376 0.32172 0.32243 0.32297 Eigenvalues --- 0.32854 0.33257 0.33269 0.33272 0.33387 Eigenvalues --- 0.33515 0.34529 0.34636 0.50159 0.50353 Eigenvalues --- 0.50839 0.56073 0.56262 0.56806 0.92173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.55786806D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.48786 -1.48786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00406572 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83036 -0.00002 0.00008 -0.00008 0.00000 2.83036 R2 2.85355 0.00001 -0.00027 0.00002 -0.00025 2.85330 R3 3.35875 -0.00013 0.00008 -0.00013 -0.00004 3.35871 R4 3.36791 0.00015 -0.00002 0.00018 0.00016 3.36807 R5 2.87681 -0.00003 0.00017 -0.00004 0.00013 2.87694 R6 2.85264 0.00001 -0.00009 0.00004 -0.00005 2.85259 R7 2.04996 0.00000 0.00002 -0.00000 0.00002 2.04997 R8 2.05278 0.00000 0.00002 -0.00001 0.00001 2.05279 R9 2.82397 -0.00001 0.00009 0.00002 0.00012 2.82409 R10 2.64230 -0.00001 -0.00003 -0.00001 -0.00003 2.64227 R11 2.63411 -0.00002 0.00004 -0.00003 0.00001 2.63412 R12 2.62432 -0.00002 0.00007 -0.00001 0.00006 2.62438 R13 2.04910 -0.00000 -0.00001 -0.00000 -0.00001 2.04909 R14 2.63085 -0.00001 0.00003 -0.00001 0.00002 2.63087 R15 2.04767 0.00000 -0.00001 -0.00000 -0.00001 2.04767 R16 2.62610 -0.00002 0.00006 -0.00002 0.00004 2.62615 R17 2.04736 0.00000 -0.00000 0.00000 -0.00000 2.04736 R18 2.63024 -0.00001 0.00004 0.00000 0.00004 2.63028 R19 2.04772 0.00000 -0.00001 0.00000 -0.00001 2.04771 R20 2.04725 0.00000 0.00001 0.00000 0.00001 2.04726 R21 2.06487 0.00001 -0.00002 0.00001 -0.00001 2.06486 R22 2.05964 0.00000 0.00000 -0.00001 -0.00000 2.05964 R23 2.06432 -0.00000 0.00001 -0.00001 0.00000 2.06432 R24 5.56064 -0.00000 0.00007 -0.00017 -0.00010 5.56054 A1 2.06370 -0.00001 0.00013 0.00007 0.00020 2.06390 A2 2.09499 0.00002 -0.00022 0.00001 -0.00021 2.09478 A3 2.08672 0.00000 0.00019 0.00003 0.00022 2.08694 A4 2.06485 0.00001 -0.00019 0.00007 -0.00011 2.06473 A5 2.15409 -0.00002 0.00028 -0.00014 0.00014 2.15423 A6 1.95252 0.00000 -0.00018 0.00005 -0.00013 1.95239 A7 2.12872 -0.00002 0.00045 -0.00015 0.00029 2.12901 A8 2.00167 0.00001 -0.00055 0.00019 -0.00036 2.00132 A9 1.99428 0.00001 0.00005 0.00002 0.00007 1.99435 A10 1.94706 0.00000 0.00007 0.00012 0.00019 1.94725 A11 2.15324 -0.00000 0.00002 -0.00014 -0.00011 2.15313 A12 1.98651 0.00002 -0.00001 0.00018 0.00017 1.98668 A13 2.17183 -0.00001 -0.00048 -0.00005 -0.00053 2.17130 A14 1.98422 -0.00000 0.00025 -0.00006 0.00020 1.98441 A15 2.07736 0.00001 0.00024 -0.00003 0.00021 2.07757 A16 2.13501 -0.00001 -0.00032 0.00002 -0.00030 2.13471 A17 2.07049 0.00000 0.00007 0.00001 0.00009 2.07057 A18 2.10774 -0.00000 -0.00005 -0.00001 -0.00005 2.10769 A19 2.08480 0.00000 0.00004 0.00000 0.00004 2.08485 A20 2.09062 0.00000 0.00000 0.00000 0.00001 2.09063 A21 2.09663 0.00000 -0.00000 0.00000 -0.00000 2.09662 A22 2.09045 -0.00000 0.00002 -0.00001 0.00001 2.09046 A23 2.09611 0.00000 -0.00002 0.00001 -0.00001 2.09610 A24 2.08683 0.00000 0.00003 0.00000 0.00003 2.08686 A25 2.09798 0.00000 -0.00002 0.00001 -0.00001 2.09796 A26 2.09838 -0.00000 -0.00001 -0.00001 -0.00002 2.09836 A27 2.09781 0.00000 -0.00004 0.00000 -0.00004 2.09777 A28 2.09628 0.00000 -0.00001 0.00001 -0.00000 2.09627 A29 2.08910 -0.00000 0.00004 -0.00001 0.00004 2.08914 A30 2.10685 -0.00000 -0.00002 -0.00000 -0.00003 2.10682 A31 2.09273 -0.00000 -0.00008 0.00001 -0.00007 2.09266 A32 2.08359 0.00000 0.00011 -0.00001 0.00010 2.08369 A33 1.91933 0.00000 -0.00004 0.00002 -0.00003 1.91930 A34 1.95066 -0.00001 0.00010 -0.00004 0.00006 1.95072 A35 1.93506 0.00001 -0.00003 0.00003 -0.00000 1.93506 A36 1.88726 0.00000 -0.00002 0.00002 -0.00000 1.88726 A37 1.88523 -0.00000 0.00000 -0.00001 -0.00001 1.88522 A38 1.88431 -0.00000 -0.00001 -0.00001 -0.00002 1.88430 D1 -2.43413 -0.00000 0.00059 -0.00012 0.00047 -2.43366 D2 0.05637 -0.00001 0.00082 -0.00020 0.00061 0.05699 D3 0.04970 -0.00000 0.00047 -0.00021 0.00026 0.04996 D4 2.54020 -0.00001 0.00070 -0.00030 0.00040 2.54060 D5 2.55693 -0.00001 -0.00010 -0.00021 -0.00031 2.55662 D6 0.09548 -0.00000 -0.00071 -0.00010 -0.00081 0.09467 D7 0.08453 -0.00000 -0.00012 -0.00015 -0.00028 0.08425 D8 -2.37692 0.00000 -0.00073 -0.00004 -0.00078 -2.37770 D9 -0.19399 0.00001 -0.00001 0.00015 0.00014 -0.19385 D10 2.36518 0.00001 -0.00035 0.00027 -0.00008 2.36510 D11 -2.72619 0.00000 0.00010 0.00002 0.00013 -2.72606 D12 -0.16702 0.00001 -0.00023 0.00014 -0.00009 -0.16711 D13 -2.75937 -0.00000 -0.00075 0.00015 -0.00060 -2.75997 D14 -0.66312 -0.00000 -0.00073 0.00016 -0.00058 -0.66370 D15 1.44010 -0.00000 -0.00070 0.00014 -0.00056 1.43954 D16 -1.48749 0.00000 -0.00060 0.00005 -0.00055 -1.48804 D17 0.60877 -0.00000 -0.00059 0.00005 -0.00053 0.60823 D18 2.71199 -0.00000 -0.00056 0.00004 -0.00052 2.71147 D19 1.04706 0.00000 -0.00091 0.00023 -0.00068 1.04638 D20 -3.13988 0.00000 -0.00089 0.00023 -0.00066 -3.14054 D21 -1.03666 0.00000 -0.00086 0.00022 -0.00064 -1.03730 D22 1.51900 -0.00000 -0.00550 -0.00002 -0.00552 1.51348 D23 -1.65039 -0.00000 -0.00574 -0.00004 -0.00578 -1.65617 D24 2.79359 -0.00001 -0.00565 -0.00015 -0.00580 2.78780 D25 -0.37580 -0.00001 -0.00589 -0.00017 -0.00606 -0.38186 D26 -0.92976 0.00000 -0.00606 0.00004 -0.00602 -0.93578 D27 2.18403 -0.00000 -0.00630 0.00002 -0.00628 2.17775 D28 3.12287 -0.00000 -0.00029 -0.00002 -0.00031 3.12256 D29 -0.02490 -0.00000 -0.00036 -0.00002 -0.00038 -0.02528 D30 0.00804 -0.00000 -0.00006 0.00000 -0.00005 0.00799 D31 -3.13973 -0.00000 -0.00012 0.00000 -0.00012 -3.13985 D32 -3.12064 0.00000 0.00030 0.00002 0.00032 -3.12032 D33 0.01435 0.00000 0.00025 0.00002 0.00027 0.01462 D34 -0.00674 0.00000 0.00006 -0.00000 0.00006 -0.00668 D35 3.12825 0.00000 0.00001 -0.00000 0.00001 3.12826 D36 -0.00375 0.00000 0.00002 0.00000 0.00002 -0.00374 D37 3.13637 0.00000 -0.00005 0.00001 -0.00004 3.13633 D38 -3.13915 0.00000 0.00008 0.00000 0.00008 -3.13906 D39 0.00098 0.00000 0.00002 0.00001 0.00003 0.00101 D40 -0.00197 0.00000 0.00002 -0.00001 0.00001 -0.00196 D41 -3.14156 -0.00000 -0.00002 -0.00002 -0.00004 3.14159 D42 3.14110 0.00000 0.00008 -0.00002 0.00007 3.14116 D43 0.00151 -0.00000 0.00004 -0.00003 0.00002 0.00153 D44 0.00326 0.00000 -0.00001 0.00001 -0.00000 0.00326 D45 -3.13592 -0.00000 -0.00003 -0.00001 -0.00004 -3.13596 D46 -3.14034 0.00000 0.00003 0.00002 0.00005 -3.14029 D47 0.00366 -0.00000 0.00001 0.00000 0.00002 0.00368 D48 0.00116 -0.00000 -0.00003 -0.00000 -0.00004 0.00112 D49 -3.13387 -0.00000 0.00002 -0.00000 0.00002 -3.13385 D50 3.14035 0.00000 -0.00001 0.00001 -0.00000 3.14035 D51 0.00533 -0.00000 0.00004 0.00001 0.00005 0.00538 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.011556 0.001800 NO RMS Displacement 0.004066 0.001200 NO Predicted change in Energy=-7.790023D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040435 0.022171 0.138593 2 6 0 0.031858 0.097033 1.632735 3 6 0 1.307243 -0.053827 0.815200 4 1 0 1.865504 0.870672 0.698274 5 6 0 2.164037 -1.278234 0.805248 6 6 0 3.041724 -1.483687 -0.263628 7 6 0 3.870458 -2.597536 -0.298204 8 6 0 3.838736 -3.524617 0.739932 9 6 0 2.974863 -3.326302 1.810283 10 6 0 2.144149 -2.209939 1.841843 11 1 0 1.480991 -2.064469 2.686081 12 1 0 2.946773 -4.039608 2.625514 13 1 0 4.484712 -4.394007 0.714227 14 1 0 4.541031 -2.743485 -1.136758 15 1 0 3.069307 -0.766371 -1.076322 16 6 0 -0.270852 1.350060 2.418201 17 1 0 0.203184 1.297838 3.401311 18 1 0 0.095698 2.242924 1.911892 19 1 0 -1.346822 1.465288 2.567634 20 1 0 -0.316966 -0.817517 2.100396 21 17 0 -0.735766 -1.438307 -0.597957 22 17 0 -0.428859 1.480491 -0.809582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497763 0.000000 3 C 1.509903 1.522409 0.000000 4 H 2.160046 2.198635 1.086290 0.000000 5 C 2.644840 2.668761 1.494446 2.172179 0.000000 6 C 3.453852 3.892835 2.493350 2.802099 1.398228 7 C 4.727445 5.071891 3.778915 4.128108 2.422816 8 C 5.290489 5.329706 4.296569 4.818086 2.802699 9 C 4.806125 4.517967 3.805291 4.481276 2.421181 10 C 3.557496 3.134904 2.530459 3.297811 1.393914 11 H 3.627465 2.807422 2.751921 3.565710 2.149942 12 H 5.621943 5.156951 4.674586 5.384631 3.398710 13 H 6.349090 6.390698 5.379933 5.880252 3.886111 14 H 5.501382 6.005937 4.637002 4.856740 3.401242 15 H 3.430497 4.160596 2.681501 2.697822 2.149843 16 C 2.648206 1.509525 2.651583 2.784238 3.929152 17 H 3.511696 2.144562 3.119922 3.201904 4.149775 18 H 2.845148 2.164913 2.818800 2.547186 4.230985 19 H 3.112792 2.155670 3.524598 3.763923 4.791560 20 H 2.151795 1.084798 2.207488 3.095013 2.836379 21 Cl 1.777354 2.814694 2.843885 3.711901 3.225441 22 Cl 1.782304 2.844492 2.829859 2.812403 4.115988 6 7 8 9 10 6 C 0.000000 7 C 1.388760 0.000000 8 C 2.409928 1.392197 0.000000 9 C 2.775032 2.403936 1.389697 0.000000 10 C 2.401268 2.776720 2.411267 1.391887 0.000000 11 H 3.387326 3.860009 3.387992 2.142638 1.083364 12 H 3.858612 3.388347 2.148542 1.083604 2.146168 13 H 3.392400 2.151658 1.083414 2.149647 3.394099 14 H 2.144147 1.083578 2.150663 3.387862 3.860282 15 H 1.084332 2.144872 3.390976 3.859359 3.384596 16 C 5.118153 6.333468 6.593010 5.724735 4.340278 17 H 5.406105 6.504556 6.599716 5.621053 4.301602 18 H 5.224900 6.524062 6.974837 6.270262 4.901943 19 H 5.997653 7.206912 7.424935 6.496913 5.120639 20 H 4.160912 5.143566 5.142869 4.149012 2.839502 21 Cl 3.792528 4.759303 5.202760 4.809669 3.852526 22 Cl 4.596670 5.947768 6.757550 6.446261 5.222040 11 12 13 14 15 11 H 0.000000 12 H 2.460357 0.000000 13 H 4.282207 2.478684 0.000000 14 H 4.943582 4.286757 2.480632 0.000000 15 H 4.285263 4.942943 4.285928 2.465483 0.000000 16 C 3.847041 6.280495 7.649394 7.249073 5.277086 17 H 3.667350 6.051237 7.612425 7.466142 5.703053 18 H 4.590429 6.936000 8.046534 7.342991 5.179539 19 H 4.524350 6.981561 8.471910 8.130382 6.144991 20 H 2.265075 4.616233 6.145637 6.147247 4.643382 21 Cl 4.011359 5.542440 6.140960 5.462452 3.893445 22 Cl 5.332349 7.325728 7.808644 6.530607 4.166139 16 17 18 19 20 16 C 0.000000 17 H 1.092677 0.000000 18 H 1.089915 1.767233 0.000000 19 H 1.092392 1.767931 1.765101 0.000000 20 H 2.191236 2.537255 3.093885 2.547570 0.000000 21 Cl 4.133805 4.935814 4.532343 4.338804 2.800337 22 Cl 3.234280 4.261979 2.874523 3.499782 3.709628 21 22 21 Cl 0.000000 22 Cl 2.942509 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420125 -0.192579 0.134243 2 6 0 -1.247842 1.284447 0.313143 3 6 0 -0.331158 0.519725 -0.631642 4 1 0 -0.589253 0.632800 -1.680750 5 6 0 1.126202 0.290631 -0.392924 6 6 0 1.768991 -0.751239 -1.068476 7 6 0 3.126852 -0.982026 -0.890700 8 6 0 3.867581 -0.170336 -0.035894 9 6 0 3.239735 0.872144 0.635151 10 6 0 1.878372 1.100427 0.456469 11 1 0 1.403710 1.921258 0.980501 12 1 0 3.808948 1.512550 1.298531 13 1 0 4.926957 -0.349265 0.103718 14 1 0 3.607776 -1.797037 -1.418535 15 1 0 1.196928 -1.388335 -1.733779 16 6 0 -2.241488 2.304315 -0.188056 17 1 0 -1.754575 3.276109 -0.299760 18 1 0 -2.658952 2.021046 -1.154181 19 1 0 -3.068982 2.419944 0.515651 20 1 0 -0.807202 1.526267 1.274469 21 17 0 -0.986337 -1.260213 1.487378 22 17 0 -2.817667 -0.823810 -0.774069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2809237 0.4352463 0.4027622 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.4368225443 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.72D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000112 -0.000070 0.000121 Ang= 0.02 deg. 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) = -1307.61595894 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058434 -0.000155304 0.000013508 2 6 0.000057150 -0.000098341 -0.000045316 3 6 -0.000004385 0.000006994 0.000088908 4 1 0.000013557 -0.000004403 -0.000004127 5 6 -0.000009165 -0.000002499 -0.000020848 6 6 0.000019829 -0.000037115 -0.000000946 7 6 -0.000026906 0.000012854 0.000030030 8 6 -0.000022408 0.000023258 0.000007949 9 6 0.000011595 0.000018388 -0.000030954 10 6 0.000022911 0.000001307 -0.000016451 11 1 -0.000010858 0.000000460 -0.000001473 12 1 -0.000002926 -0.000001514 0.000002445 13 1 -0.000000191 -0.000003158 0.000000493 14 1 0.000001726 0.000002421 -0.000002960 15 1 -0.000003398 0.000001781 0.000002014 16 6 -0.000010210 0.000019259 -0.000017836 17 1 0.000001584 0.000003670 0.000007959 18 1 0.000001753 -0.000002292 -0.000006183 19 1 0.000002232 0.000001945 0.000004213 20 1 -0.000014617 0.000002041 0.000007405 21 17 0.000062348 0.000102045 0.000063520 22 17 -0.000031186 0.000108203 -0.000081349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155304 RMS 0.000038407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137333 RMS 0.000021822 Search for a local minimum. Step number 25 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -4.70D-09 DEPred=-7.79D-08 R= 6.03D-02 Trust test= 6.03D-02 RLast= 1.47D-02 DXMaxT set to 3.57D-01 ITU= -1 -1 0 0 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00025 0.00437 0.01890 0.01994 0.02020 Eigenvalues --- 0.02521 0.02765 0.02824 0.02839 0.02848 Eigenvalues --- 0.02856 0.02860 0.02863 0.02868 0.03084 Eigenvalues --- 0.03592 0.04925 0.05353 0.05535 0.05725 Eigenvalues --- 0.08472 0.09810 0.13198 0.14353 0.15038 Eigenvalues --- 0.15682 0.15983 0.15999 0.16001 0.16003 Eigenvalues --- 0.16018 0.16065 0.16275 0.18108 0.21991 Eigenvalues --- 0.22015 0.23065 0.23726 0.23748 0.25871 Eigenvalues --- 0.29171 0.30596 0.32178 0.32238 0.32288 Eigenvalues --- 0.33013 0.33257 0.33269 0.33275 0.33415 Eigenvalues --- 0.33517 0.34518 0.34647 0.46008 0.50282 Eigenvalues --- 0.50385 0.55926 0.56160 0.56797 0.78417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.96424484D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.16451 -1.16451 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00467240 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00000917 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83036 -0.00002 0.00000 -0.00004 -0.00004 2.83033 R2 2.85330 0.00003 -0.00029 0.00006 -0.00023 2.85308 R3 3.35871 -0.00013 -0.00005 -0.00016 -0.00021 3.35851 R4 3.36807 0.00014 0.00018 0.00024 0.00042 3.36849 R5 2.87694 -0.00005 0.00015 -0.00011 0.00005 2.87698 R6 2.85259 0.00001 -0.00006 0.00004 -0.00002 2.85256 R7 2.04997 0.00001 0.00002 0.00000 0.00002 2.04999 R8 2.05279 0.00000 0.00002 -0.00000 0.00001 2.05280 R9 2.82409 -0.00002 0.00014 -0.00002 0.00012 2.82421 R10 2.64227 -0.00001 -0.00004 -0.00001 -0.00004 2.64222 R11 2.63412 -0.00003 0.00001 -0.00003 -0.00003 2.63409 R12 2.62438 -0.00004 0.00007 -0.00003 0.00004 2.62442 R13 2.04909 -0.00000 -0.00001 -0.00000 -0.00002 2.04907 R14 2.63087 -0.00002 0.00003 -0.00002 0.00001 2.63088 R15 2.04767 0.00000 -0.00001 0.00000 -0.00001 2.04766 R16 2.62615 -0.00004 0.00005 -0.00003 0.00002 2.62617 R17 2.04736 0.00000 -0.00000 0.00000 -0.00000 2.04736 R18 2.63028 -0.00003 0.00005 -0.00001 0.00003 2.63032 R19 2.04771 0.00000 -0.00001 0.00000 -0.00000 2.04771 R20 2.04726 0.00001 0.00002 0.00001 0.00002 2.04729 R21 2.06486 0.00001 -0.00001 0.00001 0.00001 2.06487 R22 2.05964 0.00000 -0.00000 -0.00000 -0.00001 2.05963 R23 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R24 5.56054 0.00000 -0.00012 0.00011 -0.00000 5.56053 A1 2.06390 -0.00002 0.00024 0.00002 0.00026 2.06416 A2 2.09478 0.00003 -0.00024 0.00005 -0.00020 2.09458 A3 2.08694 -0.00001 0.00026 -0.00005 0.00021 2.08714 A4 2.06473 0.00001 -0.00013 -0.00003 -0.00016 2.06457 A5 2.15423 -0.00004 0.00017 -0.00019 -0.00002 2.15421 A6 1.95239 0.00001 -0.00015 0.00012 -0.00003 1.95236 A7 2.12901 -0.00002 0.00034 -0.00012 0.00022 2.12923 A8 2.00132 0.00001 -0.00042 0.00012 -0.00030 2.00102 A9 1.99435 0.00001 0.00008 0.00002 0.00010 1.99446 A10 1.94725 -0.00000 0.00022 0.00011 0.00033 1.94758 A11 2.15313 0.00001 -0.00013 -0.00017 -0.00030 2.15283 A12 1.98668 0.00002 0.00020 0.00010 0.00030 1.98697 A13 2.17130 -0.00001 -0.00061 0.00001 -0.00060 2.17070 A14 1.98441 -0.00001 0.00023 -0.00003 0.00019 1.98461 A15 2.07757 0.00002 0.00024 0.00002 0.00026 2.07783 A16 2.13471 -0.00002 -0.00035 -0.00003 -0.00038 2.13433 A17 2.07057 0.00000 0.00010 0.00001 0.00011 2.07068 A18 2.10769 -0.00001 -0.00006 -0.00001 -0.00007 2.10762 A19 2.08485 -0.00000 0.00005 -0.00001 0.00005 2.08490 A20 2.09063 0.00001 0.00001 0.00001 0.00003 2.09066 A21 2.09662 0.00000 -0.00000 0.00000 0.00000 2.09662 A22 2.09046 -0.00000 0.00001 -0.00001 0.00000 2.09047 A23 2.09610 0.00000 -0.00001 0.00001 -0.00000 2.09609 A24 2.08686 0.00000 0.00004 -0.00000 0.00004 2.08690 A25 2.09796 0.00000 -0.00002 0.00001 -0.00001 2.09795 A26 2.09836 -0.00000 -0.00002 -0.00001 -0.00003 2.09833 A27 2.09777 0.00000 -0.00004 0.00000 -0.00004 2.09773 A28 2.09627 0.00000 -0.00000 0.00001 0.00001 2.09628 A29 2.08914 -0.00000 0.00004 -0.00001 0.00003 2.08917 A30 2.10682 0.00000 -0.00003 -0.00000 -0.00003 2.10678 A31 2.09266 -0.00000 -0.00008 -0.00000 -0.00009 2.09257 A32 2.08369 0.00000 0.00011 0.00001 0.00012 2.08381 A33 1.91930 0.00001 -0.00003 0.00001 -0.00002 1.91928 A34 1.95072 -0.00001 0.00007 -0.00005 0.00002 1.95073 A35 1.93506 0.00001 -0.00001 0.00005 0.00004 1.93510 A36 1.88726 0.00000 -0.00000 0.00001 0.00001 1.88727 A37 1.88522 -0.00001 -0.00001 -0.00001 -0.00003 1.88520 A38 1.88430 0.00000 -0.00002 -0.00000 -0.00002 1.88428 D1 -2.43366 -0.00001 0.00055 -0.00014 0.00041 -2.43325 D2 0.05699 -0.00002 0.00072 -0.00019 0.00053 0.05752 D3 0.04996 0.00000 0.00030 0.00002 0.00032 0.05028 D4 2.54060 -0.00000 0.00047 -0.00002 0.00044 2.54104 D5 2.55662 0.00000 -0.00036 -0.00009 -0.00045 2.55617 D6 0.09467 0.00001 -0.00094 0.00004 -0.00090 0.09378 D7 0.08425 -0.00000 -0.00032 -0.00001 -0.00034 0.08391 D8 -2.37770 0.00000 -0.00090 0.00012 -0.00078 -2.37848 D9 -0.19385 0.00001 0.00016 0.00024 0.00040 -0.19345 D10 2.36510 0.00002 -0.00009 0.00038 0.00029 2.36539 D11 -2.72606 0.00000 0.00015 0.00018 0.00033 -2.72574 D12 -0.16711 0.00001 -0.00011 0.00032 0.00022 -0.16689 D13 -2.75997 -0.00000 -0.00070 0.00019 -0.00050 -2.76047 D14 -0.66370 -0.00000 -0.00067 0.00018 -0.00049 -0.66419 D15 1.43954 -0.00000 -0.00066 0.00017 -0.00048 1.43905 D16 -1.48804 0.00000 -0.00064 0.00012 -0.00052 -1.48856 D17 0.60823 0.00000 -0.00062 0.00011 -0.00051 0.60772 D18 2.71147 -0.00000 -0.00060 0.00010 -0.00050 2.71097 D19 1.04638 0.00001 -0.00079 0.00021 -0.00058 1.04580 D20 -3.14054 0.00000 -0.00077 0.00020 -0.00057 -3.14111 D21 -1.03730 0.00000 -0.00075 0.00019 -0.00056 -1.03786 D22 1.51348 -0.00000 -0.00642 -0.00002 -0.00644 1.50704 D23 -1.65617 -0.00000 -0.00673 -0.00005 -0.00678 -1.66295 D24 2.78780 -0.00001 -0.00675 -0.00011 -0.00686 2.78094 D25 -0.38186 -0.00001 -0.00705 -0.00014 -0.00719 -0.38905 D26 -0.93578 0.00000 -0.00701 0.00007 -0.00694 -0.94272 D27 2.17775 0.00000 -0.00731 0.00004 -0.00727 2.17048 D28 3.12256 -0.00000 -0.00036 -0.00005 -0.00041 3.12216 D29 -0.02528 -0.00000 -0.00044 -0.00004 -0.00048 -0.02575 D30 0.00799 -0.00000 -0.00006 -0.00002 -0.00008 0.00792 D31 -3.13985 -0.00000 -0.00014 -0.00001 -0.00015 -3.13999 D32 -3.12032 0.00000 0.00037 0.00005 0.00042 -3.11990 D33 0.01462 0.00000 0.00031 0.00007 0.00038 0.01500 D34 -0.00668 0.00000 0.00007 0.00002 0.00009 -0.00659 D35 3.12826 0.00000 0.00001 0.00004 0.00005 3.12831 D36 -0.00374 0.00000 0.00002 0.00001 0.00003 -0.00371 D37 3.13633 0.00000 -0.00005 0.00001 -0.00004 3.13629 D38 -3.13906 -0.00000 0.00010 -0.00000 0.00010 -3.13896 D39 0.00101 -0.00000 0.00003 0.00000 0.00003 0.00104 D40 -0.00196 0.00000 0.00001 -0.00000 0.00001 -0.00195 D41 3.14159 -0.00000 -0.00005 -0.00002 -0.00007 3.14152 D42 3.14116 0.00000 0.00008 -0.00000 0.00007 3.14124 D43 0.00153 -0.00000 0.00002 -0.00002 -0.00000 0.00152 D44 0.00326 0.00000 -0.00000 0.00001 0.00001 0.00327 D45 -3.13596 -0.00000 -0.00004 -0.00002 -0.00006 -3.13602 D46 -3.14029 0.00000 0.00006 0.00003 0.00008 -3.14020 D47 0.00368 -0.00000 0.00002 0.00000 0.00002 0.00370 D48 0.00112 -0.00000 -0.00004 -0.00002 -0.00006 0.00106 D49 -3.13385 -0.00000 0.00002 -0.00003 -0.00001 -3.13386 D50 3.14035 0.00000 -0.00000 0.00001 0.00001 3.14036 D51 0.00538 -0.00000 0.00006 -0.00001 0.00005 0.00543 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.013154 0.001800 NO RMS Displacement 0.004672 0.001200 NO Predicted change in Energy=-9.822710D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037637 0.024786 0.136840 2 6 0 0.031336 0.096268 1.631287 3 6 0 1.308471 -0.052825 0.816117 4 1 0 1.867389 0.871697 0.702509 5 6 0 2.164593 -1.277776 0.805658 6 6 0 3.038780 -1.486017 -0.265514 7 6 0 3.866967 -2.600300 -0.300074 8 6 0 3.838122 -3.524939 0.740329 9 6 0 2.977685 -3.323817 1.812936 10 6 0 2.147498 -2.207040 1.844471 11 1 0 1.486976 -2.059225 2.690382 12 1 0 2.951846 -4.035247 2.629876 13 1 0 4.483625 -4.394680 0.714598 14 1 0 4.534810 -2.748518 -1.140402 15 1 0 3.064023 -0.770654 -1.079992 16 6 0 -0.273339 1.347459 2.418891 17 1 0 0.198112 1.292864 3.403119 18 1 0 0.094601 2.241486 1.915661 19 1 0 -1.349681 1.462455 2.565799 20 1 0 -0.318253 -0.819470 2.096068 21 17 0 -0.731538 -1.433602 -0.604918 22 17 0 -0.423817 1.485665 -0.808727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497744 0.000000 3 C 1.509783 1.522434 0.000000 4 H 2.160177 2.198866 1.086296 0.000000 5 C 2.644579 2.668417 1.494510 2.172374 0.000000 6 C 3.450906 3.891812 2.493578 2.805003 1.398204 7 C 4.725241 5.070868 3.779075 4.130163 2.422765 8 C 5.290203 5.329031 4.296563 4.818260 2.802625 9 C 4.807765 4.517849 3.805169 4.479748 2.421159 10 C 3.559756 3.135095 2.530241 3.295628 1.393900 11 H 3.631545 2.808331 2.751431 3.561834 2.149887 12 H 5.624598 5.157129 4.674408 5.382276 3.398703 13 H 6.348802 6.389977 5.379927 5.880439 3.886038 14 H 5.498166 6.004694 4.637240 4.859775 3.401200 15 H 3.425449 4.159301 2.681878 2.703065 2.149843 16 C 2.648164 1.509512 2.651755 2.784786 3.929109 17 H 3.511719 2.144538 3.120313 3.202680 4.149945 18 H 2.845251 2.164910 2.818926 2.547713 4.231098 19 H 3.112586 2.155688 3.524661 3.764357 4.791356 20 H 2.151764 1.084809 2.207317 3.095010 2.835441 21 Cl 1.777245 2.814798 2.843856 3.711899 3.225148 22 Cl 1.782527 2.844513 2.829822 2.812546 4.116153 6 7 8 9 10 6 C 0.000000 7 C 1.388782 0.000000 8 C 2.409952 1.392203 0.000000 9 C 2.775102 2.403978 1.389707 0.000000 10 C 2.401310 2.776742 2.411264 1.391904 0.000000 11 H 3.387327 3.860045 3.388054 2.142737 1.083377 12 H 3.858680 3.388381 2.148555 1.083601 2.146201 13 H 3.392421 2.151657 1.083414 2.149639 3.394093 14 H 2.144165 1.083575 2.150663 3.387891 3.860300 15 H 1.084323 2.144900 3.391001 3.859421 3.384628 16 C 5.119057 6.334012 6.592568 5.723388 4.338765 17 H 5.408367 6.506217 6.599344 5.618581 4.298700 18 H 5.226853 6.525575 6.974742 6.268599 4.899882 19 H 5.997367 7.206430 7.424267 6.496254 5.120135 20 H 4.158248 5.140907 5.141308 4.149112 2.840525 21 Cl 3.785926 4.753984 5.202420 4.814278 3.858311 22 Cl 4.595166 5.946820 6.757947 6.447825 5.223715 11 12 13 14 15 11 H 0.000000 12 H 2.460522 0.000000 13 H 4.282286 2.478674 0.000000 14 H 4.943614 4.286775 2.480624 0.000000 15 H 4.285232 4.943003 4.285953 2.465524 0.000000 16 C 3.844206 6.278524 7.648888 7.250096 5.278880 17 H 3.661375 6.047291 7.611959 7.468822 5.706999 18 H 4.586395 6.933350 8.046415 7.345415 5.183088 19 H 4.523757 6.980829 8.471153 8.129912 6.144864 20 H 2.269153 4.617328 6.143990 6.143955 4.639993 21 Cl 4.021469 5.549754 6.140605 5.454372 3.882200 22 Cl 5.334898 7.327999 7.809095 6.528882 4.162882 16 17 18 19 20 16 C 0.000000 17 H 1.092681 0.000000 18 H 1.089910 1.767238 0.000000 19 H 1.092392 1.767917 1.765083 0.000000 20 H 2.191305 2.537119 3.093938 2.547877 0.000000 21 Cl 4.133723 4.935810 4.532339 4.338513 2.800587 22 Cl 3.234078 4.261879 2.874424 3.499313 3.709802 21 22 21 Cl 0.000000 22 Cl 2.942508 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419933 -0.192515 0.134084 2 6 0 -1.247101 1.284208 0.314786 3 6 0 -0.331185 0.520276 -0.631422 4 1 0 -0.589386 0.634737 -1.680360 5 6 0 1.126180 0.290626 -0.392871 6 6 0 1.767274 -0.755665 -1.063130 7 6 0 3.125159 -0.986557 -0.885493 8 6 0 3.867484 -0.170583 -0.036160 9 6 0 3.241265 0.876268 0.629602 10 6 0 1.879878 1.104642 0.451093 11 1 0 1.406335 1.928827 0.970883 12 1 0 3.811740 1.519948 1.288712 13 1 0 4.926850 -0.349634 0.103377 14 1 0 3.604828 -1.805018 -1.409108 15 1 0 1.193931 -1.396133 -1.724065 16 6 0 -2.240835 2.304982 -0.184355 17 1 0 -1.753848 3.276901 -0.294662 18 1 0 -2.658722 2.023340 -1.150766 19 1 0 -3.068047 2.419591 0.519850 20 1 0 -0.805569 1.524607 1.276071 21 17 0 -0.986196 -1.262300 1.485392 22 17 0 -2.818347 -0.821892 -0.774611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2811662 0.4354907 0.4025618 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.4530411691 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.72D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000144 -0.000099 0.000123 Ang= 0.02 deg. 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) = -1307.61595897 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066788 -0.000060962 -0.000037978 2 6 0.000060753 -0.000103865 -0.000040494 3 6 0.000001864 -0.000034282 0.000102041 4 1 0.000005699 0.000003055 -0.000004846 5 6 -0.000009879 0.000022191 -0.000027824 6 6 0.000033626 -0.000054303 -0.000000733 7 6 -0.000037462 0.000022234 0.000035807 8 6 -0.000026858 0.000024798 0.000011546 9 6 0.000009357 0.000024092 -0.000037581 10 6 0.000033426 -0.000009477 -0.000013533 11 1 -0.000014136 0.000000578 -0.000002814 12 1 -0.000002240 -0.000002315 0.000003955 13 1 0.000001470 -0.000003017 0.000000266 14 1 0.000002329 0.000001352 -0.000004810 15 1 -0.000004970 0.000003666 0.000001895 16 6 -0.000007152 0.000019930 -0.000009039 17 1 0.000001755 0.000007415 0.000006898 18 1 0.000003890 -0.000001268 -0.000006811 19 1 0.000001384 -0.000001872 0.000003003 20 1 -0.000018103 0.000002945 0.000010633 21 17 0.000053063 0.000075811 0.000063043 22 17 -0.000021030 0.000063293 -0.000052622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103865 RMS 0.000033073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107958 RMS 0.000019363 Search for a local minimum. Step number 26 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -2.65D-08 DEPred=-9.82D-08 R= 2.70D-01 Trust test= 2.70D-01 RLast= 1.72D-02 DXMaxT set to 3.57D-01 ITU= 0 -1 -1 0 0 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00022 0.00436 0.01934 0.01981 0.02023 Eigenvalues --- 0.02527 0.02750 0.02818 0.02841 0.02849 Eigenvalues --- 0.02856 0.02860 0.02863 0.02866 0.02982 Eigenvalues --- 0.03777 0.04898 0.05139 0.05527 0.05703 Eigenvalues --- 0.08478 0.10002 0.12876 0.13997 0.15071 Eigenvalues --- 0.15655 0.15982 0.15998 0.16001 0.16002 Eigenvalues --- 0.16015 0.16054 0.16213 0.18547 0.21993 Eigenvalues --- 0.22046 0.23032 0.23443 0.23782 0.25849 Eigenvalues --- 0.28667 0.30395 0.32169 0.32218 0.32279 Eigenvalues --- 0.32951 0.33257 0.33269 0.33275 0.33391 Eigenvalues --- 0.33485 0.34497 0.34641 0.39853 0.50302 Eigenvalues --- 0.50385 0.55717 0.56138 0.56794 0.67719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.53564141D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.70031 -0.70031 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00321466 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83033 -0.00001 -0.00002 0.00003 0.00000 2.83033 R2 2.85308 0.00004 -0.00016 0.00015 -0.00001 2.85306 R3 3.35851 -0.00011 -0.00014 -0.00018 -0.00032 3.35819 R4 3.36849 0.00008 0.00029 0.00010 0.00039 3.36888 R5 2.87698 -0.00005 0.00003 -0.00013 -0.00010 2.87688 R6 2.85256 0.00002 -0.00002 0.00004 0.00003 2.85259 R7 2.04999 0.00001 0.00001 0.00001 0.00002 2.05001 R8 2.05280 0.00001 0.00001 0.00000 0.00001 2.05281 R9 2.82421 -0.00003 0.00008 -0.00005 0.00004 2.82425 R10 2.64222 -0.00001 -0.00003 0.00000 -0.00003 2.64219 R11 2.63409 -0.00003 -0.00002 -0.00002 -0.00004 2.63405 R12 2.62442 -0.00005 0.00003 -0.00004 -0.00001 2.62441 R13 2.04907 0.00000 -0.00001 0.00000 -0.00001 2.04906 R14 2.63088 -0.00003 0.00001 -0.00002 -0.00001 2.63087 R15 2.04766 0.00000 -0.00000 0.00001 0.00000 2.04766 R16 2.62617 -0.00004 0.00001 -0.00003 -0.00002 2.62615 R17 2.04736 0.00000 -0.00000 0.00000 0.00000 2.04736 R18 2.63032 -0.00004 0.00002 -0.00002 -0.00000 2.63032 R19 2.04771 0.00000 -0.00000 0.00001 0.00000 2.04771 R20 2.04729 0.00001 0.00002 0.00001 0.00002 2.04731 R21 2.06487 0.00001 0.00000 0.00001 0.00002 2.06489 R22 2.05963 0.00000 -0.00001 0.00000 -0.00001 2.05962 R23 2.06432 -0.00000 -0.00000 -0.00001 -0.00001 2.06431 R24 5.56053 -0.00000 -0.00000 0.00012 0.00011 5.56065 A1 2.06416 -0.00003 0.00018 -0.00009 0.00009 2.06425 A2 2.09458 0.00003 -0.00014 0.00003 -0.00010 2.09448 A3 2.08714 -0.00002 0.00014 -0.00009 0.00006 2.08720 A4 2.06457 0.00002 -0.00011 0.00004 -0.00007 2.06450 A5 2.15421 -0.00004 -0.00001 -0.00016 -0.00017 2.15404 A6 1.95236 0.00002 -0.00002 0.00004 0.00002 1.95238 A7 2.12923 -0.00002 0.00015 -0.00013 0.00002 2.12925 A8 2.00102 0.00001 -0.00021 0.00019 -0.00002 2.00100 A9 1.99446 0.00001 0.00007 0.00001 0.00008 1.99454 A10 1.94758 -0.00002 0.00023 -0.00000 0.00023 1.94781 A11 2.15283 0.00002 -0.00021 -0.00007 -0.00028 2.15255 A12 1.98697 0.00002 0.00021 0.00007 0.00028 1.98725 A13 2.17070 -0.00001 -0.00042 0.00005 -0.00037 2.17032 A14 1.98461 -0.00000 0.00014 -0.00003 0.00010 1.98471 A15 2.07783 0.00003 0.00018 0.00005 0.00023 2.07807 A16 2.13433 -0.00003 -0.00026 -0.00004 -0.00031 2.13403 A17 2.07068 -0.00001 0.00007 -0.00001 0.00006 2.07074 A18 2.10762 -0.00000 -0.00005 -0.00001 -0.00006 2.10756 A19 2.08490 -0.00000 0.00003 -0.00002 0.00002 2.08491 A20 2.09066 0.00001 0.00002 0.00002 0.00004 2.09070 A21 2.09662 0.00001 0.00000 0.00001 0.00001 2.09664 A22 2.09047 -0.00001 0.00000 -0.00002 -0.00002 2.09045 A23 2.09609 -0.00000 -0.00000 0.00000 0.00000 2.09609 A24 2.08690 0.00000 0.00003 -0.00000 0.00002 2.08693 A25 2.09795 0.00000 -0.00001 0.00000 -0.00000 2.09795 A26 2.09833 -0.00000 -0.00002 -0.00000 -0.00002 2.09831 A27 2.09773 0.00000 -0.00003 -0.00000 -0.00003 2.09770 A28 2.09628 0.00000 0.00001 0.00001 0.00002 2.09630 A29 2.08917 -0.00000 0.00002 -0.00001 0.00001 2.08918 A30 2.10678 0.00000 -0.00002 0.00001 -0.00001 2.10677 A31 2.09257 -0.00001 -0.00006 -0.00002 -0.00008 2.09249 A32 2.08381 0.00001 0.00008 0.00001 0.00010 2.08390 A33 1.91928 0.00001 -0.00001 0.00005 0.00004 1.91932 A34 1.95073 -0.00001 0.00001 -0.00005 -0.00004 1.95069 A35 1.93510 0.00000 0.00003 0.00001 0.00004 1.93513 A36 1.88727 -0.00000 0.00001 -0.00000 0.00000 1.88727 A37 1.88520 -0.00000 -0.00002 -0.00001 -0.00003 1.88517 A38 1.88428 0.00001 -0.00001 0.00001 -0.00001 1.88427 D1 -2.43325 -0.00002 0.00028 -0.00017 0.00012 -2.43313 D2 0.05752 -0.00002 0.00037 -0.00033 0.00004 0.05756 D3 0.05028 0.00001 0.00022 -0.00006 0.00016 0.05044 D4 2.54104 -0.00000 0.00031 -0.00022 0.00009 2.54113 D5 2.55617 0.00001 -0.00032 0.00002 -0.00029 2.55587 D6 0.09378 0.00002 -0.00063 0.00020 -0.00043 0.09335 D7 0.08391 -0.00001 -0.00024 -0.00009 -0.00033 0.08358 D8 -2.37848 0.00000 -0.00055 0.00008 -0.00046 -2.37895 D9 -0.19345 0.00001 0.00028 0.00008 0.00036 -0.19310 D10 2.36539 0.00001 0.00020 0.00022 0.00042 2.36581 D11 -2.72574 0.00000 0.00023 -0.00005 0.00018 -2.72555 D12 -0.16689 0.00001 0.00015 0.00010 0.00025 -0.16665 D13 -2.76047 -0.00000 -0.00035 0.00017 -0.00019 -2.76066 D14 -0.66419 -0.00000 -0.00035 0.00016 -0.00019 -0.66438 D15 1.43905 -0.00000 -0.00034 0.00014 -0.00020 1.43886 D16 -1.48856 0.00000 -0.00037 0.00013 -0.00023 -1.48880 D17 0.60772 0.00000 -0.00036 0.00012 -0.00024 0.60748 D18 2.71097 0.00000 -0.00035 0.00010 -0.00025 2.71072 D19 1.04580 0.00001 -0.00041 0.00032 -0.00009 1.04571 D20 -3.14111 0.00000 -0.00040 0.00031 -0.00009 -3.14120 D21 -1.03786 0.00000 -0.00039 0.00029 -0.00010 -1.03796 D22 1.50704 -0.00001 -0.00451 -0.00007 -0.00459 1.50245 D23 -1.66295 -0.00001 -0.00475 -0.00011 -0.00485 -1.66781 D24 2.78094 -0.00000 -0.00480 -0.00007 -0.00488 2.77606 D25 -0.38905 -0.00001 -0.00504 -0.00011 -0.00515 -0.39420 D26 -0.94272 0.00001 -0.00486 0.00010 -0.00476 -0.94748 D27 2.17048 0.00000 -0.00509 0.00006 -0.00503 2.16545 D28 3.12216 -0.00000 -0.00028 -0.00005 -0.00034 3.12182 D29 -0.02575 -0.00000 -0.00033 -0.00005 -0.00038 -0.02614 D30 0.00792 -0.00000 -0.00005 -0.00002 -0.00007 0.00784 D31 -3.13999 -0.00000 -0.00010 -0.00002 -0.00012 -3.14011 D32 -3.11990 0.00000 0.00030 0.00006 0.00035 -3.11954 D33 0.01500 0.00001 0.00027 0.00012 0.00039 0.01539 D34 -0.00659 0.00000 0.00006 0.00003 0.00009 -0.00650 D35 3.12831 0.00001 0.00003 0.00009 0.00012 3.12843 D36 -0.00371 0.00000 0.00002 0.00000 0.00002 -0.00369 D37 3.13629 0.00000 -0.00003 0.00000 -0.00002 3.13627 D38 -3.13896 -0.00000 0.00007 -0.00000 0.00006 -3.13890 D39 0.00104 -0.00000 0.00002 -0.00000 0.00002 0.00106 D40 -0.00195 0.00000 0.00001 0.00001 0.00002 -0.00193 D41 3.14152 -0.00000 -0.00005 -0.00000 -0.00005 3.14147 D42 3.14124 0.00000 0.00005 0.00001 0.00006 3.14130 D43 0.00152 0.00000 -0.00000 -0.00000 -0.00001 0.00152 D44 0.00327 -0.00000 0.00000 -0.00001 -0.00000 0.00326 D45 -3.13602 -0.00000 -0.00004 -0.00002 -0.00006 -3.13608 D46 -3.14020 0.00000 0.00006 0.00001 0.00007 -3.14014 D47 0.00370 -0.00000 0.00001 -0.00001 0.00001 0.00370 D48 0.00106 -0.00000 -0.00004 -0.00001 -0.00005 0.00101 D49 -3.13386 -0.00000 -0.00001 -0.00007 -0.00008 -3.13395 D50 3.14036 0.00000 0.00000 0.00000 0.00001 3.14036 D51 0.00543 -0.00000 0.00003 -0.00006 -0.00002 0.00541 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.008870 0.001800 NO RMS Displacement 0.003215 0.001200 NO Predicted change in Energy=-7.678993D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035691 0.026590 0.135657 2 6 0 0.030983 0.095648 1.630324 3 6 0 1.309334 -0.052159 0.816926 4 1 0 1.868736 0.872362 0.705640 5 6 0 2.164966 -1.277473 0.805978 6 6 0 3.036709 -1.487617 -0.266792 7 6 0 3.864514 -2.602177 -0.301361 8 6 0 3.837698 -3.525142 0.740576 9 6 0 2.979659 -3.322118 1.814730 10 6 0 2.149827 -2.205078 1.846277 11 1 0 1.491079 -2.055690 2.693311 12 1 0 2.955380 -4.032272 2.632829 13 1 0 4.482882 -4.395120 0.714801 14 1 0 4.530452 -2.751937 -1.142927 15 1 0 3.060298 -0.773582 -1.082476 16 6 0 -0.275042 1.345676 2.419276 17 1 0 0.194688 1.289634 3.404255 18 1 0 0.093801 2.240419 1.917992 19 1 0 -1.351627 1.460511 2.564495 20 1 0 -0.319320 -0.820843 2.093108 21 17 0 -0.728421 -1.430358 -0.609612 22 17 0 -0.420338 1.489299 -0.808093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497746 0.000000 3 C 1.509776 1.522381 0.000000 4 H 2.160336 2.199014 1.086303 0.000000 5 C 2.644390 2.668125 1.494530 2.172466 0.000000 6 C 3.448830 3.891037 2.493754 2.807007 1.398189 7 C 4.723664 5.070072 3.779167 4.131538 2.422707 8 C 5.289978 5.328494 4.296518 4.818306 2.802558 9 C 4.808895 4.517723 3.805027 4.478604 2.421133 10 C 3.561327 3.135200 2.530030 3.294040 1.393880 11 H 3.634351 2.808928 2.750998 3.559066 2.149831 12 H 5.626432 5.157212 4.674213 5.380547 3.398685 13 H 6.348577 6.389412 5.379884 5.880494 3.885972 14 H 5.495876 6.003739 4.637395 4.861839 3.401147 15 H 3.421881 4.158316 2.682173 2.706716 2.149833 16 C 2.648055 1.509525 2.651738 2.785024 3.929030 17 H 3.511708 2.144583 3.120435 3.202979 4.150069 18 H 2.845088 2.164889 2.818826 2.547896 4.231059 19 H 3.112407 2.155722 3.524611 3.764572 4.791176 20 H 2.151790 1.084821 2.207267 3.095092 2.834941 21 Cl 1.777076 2.814729 2.843746 3.711823 3.224740 22 Cl 1.782733 2.844615 2.829938 2.812803 4.116315 6 7 8 9 10 6 C 0.000000 7 C 1.388776 0.000000 8 C 2.409954 1.392199 0.000000 9 C 2.775136 2.403981 1.389696 0.000000 10 C 2.401326 2.776722 2.411234 1.391904 0.000000 11 H 3.387312 3.860039 3.388079 2.142805 1.083389 12 H 3.858715 3.388388 2.148555 1.083603 2.146210 13 H 3.392420 2.151653 1.083415 2.149618 3.394064 14 H 2.144152 1.083575 2.150660 3.387891 3.860281 15 H 1.084317 2.144916 3.391011 3.859449 3.384631 16 C 5.119590 6.334298 6.592233 5.722487 4.337761 17 H 5.409879 6.507335 6.599150 5.617020 4.296845 18 H 5.228025 6.526450 6.974580 6.267429 4.898452 19 H 5.997094 7.206018 7.423780 6.495824 5.119821 20 H 4.156518 5.139173 5.140367 4.149354 2.841429 21 Cl 3.781138 4.750077 5.201977 4.817266 3.862110 22 Cl 4.594150 5.946168 6.758245 6.448947 5.224926 11 12 13 14 15 11 H 0.000000 12 H 2.460632 0.000000 13 H 4.282326 2.478660 0.000000 14 H 4.943609 4.286776 2.480619 0.000000 15 H 4.285186 4.943032 4.285965 2.465542 0.000000 16 C 3.842339 6.277225 7.648517 7.250690 5.279963 17 H 3.657495 6.044766 7.611715 7.470610 5.709583 18 H 4.583674 6.931543 8.046247 7.346886 5.185279 19 H 4.523411 6.980376 8.470613 8.129487 6.144644 20 H 2.272144 4.618250 6.142991 6.141770 4.637713 21 Cl 4.028215 5.554617 6.140160 5.448554 3.874190 22 Cl 5.336694 7.329609 7.809428 6.527674 4.160618 16 17 18 19 20 16 C 0.000000 17 H 1.092690 0.000000 18 H 1.089906 1.767244 0.000000 19 H 1.092388 1.767905 1.765074 0.000000 20 H 2.191381 2.537208 3.093971 2.548026 0.000000 21 Cl 4.133531 4.935749 4.532045 4.338256 2.800637 22 Cl 3.233829 4.261690 2.874032 3.498925 3.709977 21 22 21 Cl 0.000000 22 Cl 2.942568 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419806 -0.192495 0.134020 2 6 0 -1.246548 1.284026 0.315986 3 6 0 -0.331195 0.520770 -0.631227 4 1 0 -0.589452 0.636178 -1.680054 5 6 0 1.126137 0.290628 -0.392825 6 6 0 1.766033 -0.758728 -1.059396 7 6 0 3.123917 -0.989683 -0.881889 8 6 0 3.867382 -0.170756 -0.036409 9 6 0 3.242321 0.879100 0.625678 10 6 0 1.880923 1.107535 0.447332 11 1 0 1.408147 1.933994 0.964228 12 1 0 3.813683 1.525036 1.281807 13 1 0 4.926744 -0.349897 0.103047 14 1 0 3.602692 -1.810537 -1.402570 15 1 0 1.191765 -1.401515 -1.717260 16 6 0 -2.240444 2.305299 -0.181849 17 1 0 -1.753508 3.277338 -0.291413 18 1 0 -2.658639 2.024545 -1.148382 19 1 0 -3.067434 2.419270 0.522715 20 1 0 -0.804565 1.523478 1.277313 21 17 0 -0.985925 -1.263628 1.483989 22 17 0 -2.818884 -0.820611 -0.774928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2814093 0.4356652 0.4024311 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.4726239313 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.72D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000112 -0.000078 0.000080 Ang= 0.02 deg. 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) = -1307.61595901 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038053 0.000022074 -0.000050167 2 6 0.000035624 -0.000070361 -0.000022232 3 6 -0.000001725 -0.000062731 0.000067070 4 1 -0.000005271 0.000010449 0.000001050 5 6 -0.000003664 0.000032983 -0.000027077 6 6 0.000032172 -0.000050118 0.000001752 7 6 -0.000032410 0.000023009 0.000026733 8 6 -0.000021080 0.000016709 0.000010551 9 6 0.000003519 0.000019772 -0.000029367 10 6 0.000029910 -0.000014252 -0.000005133 11 1 -0.000012194 0.000000555 -0.000003342 12 1 -0.000001038 -0.000002376 0.000003434 13 1 0.000002527 -0.000001658 -0.000000396 14 1 0.000002273 -0.000000419 -0.000004442 15 1 -0.000004161 0.000004122 0.000000825 16 6 -0.000001482 0.000013580 0.000002839 17 1 0.000001274 0.000006836 0.000002002 18 1 0.000004178 0.000000364 -0.000004329 19 1 -0.000000884 -0.000004353 0.000001070 20 1 -0.000010834 0.000003844 0.000011208 21 17 0.000030703 0.000041611 0.000041006 22 17 -0.000009382 0.000010361 -0.000023056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070361 RMS 0.000023528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056735 RMS 0.000012896 Search for a local minimum. Step number 27 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -3.86D-08 DEPred=-7.68D-08 R= 5.02D-01 Trust test= 5.02D-01 RLast= 1.21D-02 DXMaxT set to 3.57D-01 ITU= 0 0 -1 -1 0 0 1 1 1 1 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00022 0.00431 0.01944 0.01981 0.02025 Eigenvalues --- 0.02530 0.02699 0.02792 0.02838 0.02851 Eigenvalues --- 0.02851 0.02856 0.02861 0.02864 0.02878 Eigenvalues --- 0.04151 0.05072 0.05238 0.05525 0.05694 Eigenvalues --- 0.08479 0.09908 0.12970 0.13743 0.15426 Eigenvalues --- 0.15848 0.15964 0.15996 0.16000 0.16001 Eigenvalues --- 0.16009 0.16033 0.16448 0.18195 0.21995 Eigenvalues --- 0.22045 0.22834 0.23045 0.23791 0.25524 Eigenvalues --- 0.28357 0.30252 0.31873 0.32184 0.32271 Eigenvalues --- 0.32866 0.32928 0.33257 0.33269 0.33275 Eigenvalues --- 0.33423 0.34044 0.34630 0.34738 0.50325 Eigenvalues --- 0.50429 0.55208 0.56166 0.56782 0.59976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.37537867D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.48955 -0.48955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00149868 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83033 0.00000 0.00000 0.00004 0.00004 2.83037 R2 2.85306 0.00003 -0.00001 0.00007 0.00007 2.85313 R3 3.35819 -0.00006 -0.00016 -0.00007 -0.00023 3.35796 R4 3.36888 0.00003 0.00019 -0.00007 0.00012 3.36900 R5 2.87688 -0.00003 -0.00005 -0.00010 -0.00015 2.87673 R6 2.85259 0.00001 0.00001 0.00003 0.00005 2.85264 R7 2.05001 0.00001 0.00001 0.00000 0.00001 2.05003 R8 2.05281 0.00001 0.00001 0.00001 0.00002 2.05283 R9 2.82425 -0.00003 0.00002 -0.00005 -0.00003 2.82422 R10 2.64219 -0.00001 -0.00001 -0.00000 -0.00002 2.64218 R11 2.63405 -0.00001 -0.00002 -0.00001 -0.00003 2.63403 R12 2.62441 -0.00004 -0.00000 -0.00004 -0.00005 2.62436 R13 2.04906 0.00000 -0.00001 0.00000 -0.00000 2.04906 R14 2.63087 -0.00002 -0.00000 -0.00002 -0.00002 2.63085 R15 2.04766 0.00000 0.00000 0.00001 0.00001 2.04767 R16 2.62615 -0.00003 -0.00001 -0.00003 -0.00004 2.62610 R17 2.04736 0.00000 0.00000 0.00000 0.00001 2.04736 R18 2.63032 -0.00003 -0.00000 -0.00003 -0.00003 2.63029 R19 2.04771 0.00000 0.00000 0.00001 0.00001 2.04772 R20 2.04731 0.00000 0.00001 0.00001 0.00002 2.04733 R21 2.06489 0.00000 0.00001 0.00000 0.00001 2.06490 R22 2.05962 0.00000 -0.00000 0.00001 0.00000 2.05963 R23 2.06431 0.00000 -0.00000 -0.00000 -0.00000 2.06431 R24 5.56065 -0.00001 0.00006 -0.00001 0.00005 5.56070 A1 2.06425 -0.00003 0.00005 -0.00012 -0.00007 2.06418 A2 2.09448 0.00003 -0.00005 0.00011 0.00006 2.09454 A3 2.08720 -0.00002 0.00003 -0.00012 -0.00009 2.08711 A4 2.06450 0.00002 -0.00003 0.00008 0.00004 2.06455 A5 2.15404 -0.00003 -0.00008 -0.00011 -0.00020 2.15384 A6 1.95238 0.00002 0.00001 0.00006 0.00007 1.95246 A7 2.12925 -0.00001 0.00001 -0.00009 -0.00008 2.12917 A8 2.00100 0.00000 -0.00001 0.00012 0.00012 2.00112 A9 1.99454 0.00000 0.00004 -0.00000 0.00004 1.99458 A10 1.94781 -0.00002 0.00011 -0.00005 0.00006 1.94787 A11 2.15255 0.00002 -0.00014 0.00001 -0.00013 2.15243 A12 1.98725 0.00000 0.00014 -0.00005 0.00008 1.98733 A13 2.17032 -0.00001 -0.00018 0.00010 -0.00008 2.17024 A14 1.98471 0.00000 0.00005 -0.00002 0.00003 1.98474 A15 2.07807 0.00003 0.00011 0.00007 0.00018 2.07825 A16 2.13403 -0.00002 -0.00015 -0.00005 -0.00020 2.13383 A17 2.07074 -0.00001 0.00003 -0.00002 0.00002 2.07076 A18 2.10756 -0.00000 -0.00003 -0.00000 -0.00003 2.10753 A19 2.08491 -0.00000 0.00001 -0.00002 -0.00001 2.08490 A20 2.09070 0.00001 0.00002 0.00002 0.00004 2.09074 A21 2.09664 0.00001 0.00001 0.00001 0.00002 2.09666 A22 2.09045 -0.00000 -0.00001 -0.00001 -0.00002 2.09043 A23 2.09609 -0.00000 0.00000 -0.00000 -0.00000 2.09609 A24 2.08693 0.00000 0.00001 -0.00000 0.00001 2.08693 A25 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A26 2.09831 0.00000 -0.00001 0.00001 -0.00000 2.09830 A27 2.09770 -0.00000 -0.00001 -0.00000 -0.00002 2.09769 A28 2.09630 0.00000 0.00001 0.00001 0.00001 2.09631 A29 2.08918 -0.00000 0.00001 -0.00000 0.00000 2.08918 A30 2.10677 0.00000 -0.00001 0.00001 0.00001 2.10678 A31 2.09249 -0.00001 -0.00004 -0.00003 -0.00007 2.09243 A32 2.08390 0.00000 0.00005 0.00002 0.00006 2.08396 A33 1.91932 0.00001 0.00002 0.00004 0.00006 1.91937 A34 1.95069 -0.00001 -0.00002 -0.00004 -0.00006 1.95063 A35 1.93513 -0.00000 0.00002 -0.00000 0.00001 1.93514 A36 1.88727 -0.00000 0.00000 -0.00001 -0.00001 1.88726 A37 1.88517 -0.00000 -0.00001 0.00000 -0.00001 1.88516 A38 1.88427 0.00001 -0.00000 0.00001 0.00001 1.88428 D1 -2.43313 -0.00001 0.00006 -0.00017 -0.00012 -2.43325 D2 0.05756 -0.00002 0.00002 -0.00025 -0.00022 0.05734 D3 0.05044 0.00000 0.00008 -0.00008 0.00000 0.05044 D4 2.54113 -0.00000 0.00004 -0.00015 -0.00010 2.54103 D5 2.55587 0.00002 -0.00014 0.00016 0.00001 2.55589 D6 0.09335 0.00002 -0.00021 0.00025 0.00004 0.09339 D7 0.08358 0.00000 -0.00016 0.00011 -0.00005 0.08353 D8 -2.37895 0.00000 -0.00023 0.00021 -0.00002 -2.37896 D9 -0.19310 0.00000 0.00017 0.00006 0.00023 -0.19286 D10 2.36581 0.00000 0.00021 0.00010 0.00030 2.36611 D11 -2.72555 0.00000 0.00009 0.00000 0.00009 -2.72546 D12 -0.16665 0.00000 0.00012 0.00004 0.00016 -0.16648 D13 -2.76066 0.00000 -0.00009 0.00024 0.00015 -2.76051 D14 -0.66438 0.00000 -0.00009 0.00023 0.00014 -0.66424 D15 1.43886 -0.00000 -0.00010 0.00022 0.00012 1.43897 D16 -1.48880 0.00000 -0.00011 0.00020 0.00009 -1.48871 D17 0.60748 0.00000 -0.00012 0.00019 0.00007 0.60756 D18 2.71072 0.00000 -0.00012 0.00018 0.00005 2.71077 D19 1.04571 0.00000 -0.00004 0.00030 0.00025 1.04596 D20 -3.14120 0.00000 -0.00004 0.00028 0.00024 -3.14096 D21 -1.03796 0.00000 -0.00005 0.00027 0.00022 -1.03774 D22 1.50245 -0.00001 -0.00224 -0.00006 -0.00231 1.50014 D23 -1.66781 -0.00001 -0.00238 -0.00010 -0.00248 -1.67028 D24 2.77606 0.00000 -0.00239 0.00002 -0.00237 2.77369 D25 -0.39420 0.00000 -0.00252 -0.00002 -0.00254 -0.39673 D26 -0.94748 0.00000 -0.00233 0.00004 -0.00229 -0.94976 D27 2.16545 0.00000 -0.00246 0.00001 -0.00245 2.16300 D28 3.12182 -0.00000 -0.00017 -0.00006 -0.00022 3.12159 D29 -0.02614 -0.00000 -0.00019 -0.00005 -0.00024 -0.02638 D30 0.00784 -0.00000 -0.00004 -0.00002 -0.00006 0.00778 D31 -3.14011 -0.00000 -0.00006 -0.00002 -0.00008 -3.14019 D32 -3.11954 0.00000 0.00017 0.00006 0.00024 -3.11930 D33 0.01539 0.00000 0.00019 0.00013 0.00032 0.01570 D34 -0.00650 0.00000 0.00004 0.00003 0.00007 -0.00642 D35 3.12843 0.00000 0.00006 0.00010 0.00016 3.12858 D36 -0.00369 -0.00000 0.00001 -0.00000 0.00001 -0.00368 D37 3.13627 -0.00000 -0.00001 -0.00000 -0.00002 3.13625 D38 -3.13890 -0.00000 0.00003 -0.00001 0.00003 -3.13887 D39 0.00106 -0.00000 0.00001 -0.00001 0.00000 0.00106 D40 -0.00193 0.00000 0.00001 0.00002 0.00003 -0.00190 D41 3.14147 0.00000 -0.00002 0.00002 -0.00001 3.14146 D42 3.14130 0.00000 0.00003 0.00002 0.00006 3.14136 D43 0.00152 0.00000 -0.00000 0.00002 0.00001 0.00153 D44 0.00326 -0.00000 -0.00000 -0.00002 -0.00002 0.00324 D45 -3.13608 -0.00000 -0.00003 -0.00002 -0.00005 -3.13613 D46 -3.14014 -0.00000 0.00003 -0.00001 0.00002 -3.14012 D47 0.00370 -0.00000 0.00000 -0.00001 -0.00001 0.00369 D48 0.00101 -0.00000 -0.00003 -0.00001 -0.00004 0.00098 D49 -3.13395 -0.00000 -0.00004 -0.00008 -0.00012 -3.13406 D50 3.14036 -0.00000 0.00000 -0.00001 -0.00000 3.14036 D51 0.00541 -0.00000 -0.00001 -0.00007 -0.00008 0.00532 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004023 0.001800 NO RMS Displacement 0.001499 0.001200 NO Predicted change in Energy=-4.187755D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034779 0.027488 0.135096 2 6 0 0.030783 0.095294 1.629890 3 6 0 1.309706 -0.051908 0.817433 4 1 0 1.869340 0.872627 0.707346 5 6 0 2.165110 -1.277359 0.806123 6 6 0 3.035705 -1.488380 -0.267394 7 6 0 3.863347 -2.603030 -0.301959 8 6 0 3.837527 -3.525203 0.740691 9 6 0 2.980611 -3.321325 1.815550 10 6 0 2.150915 -2.204201 1.847097 11 1 0 1.492926 -2.054123 2.694611 12 1 0 2.957075 -4.030886 2.634191 13 1 0 4.482602 -4.395265 0.714894 14 1 0 4.528386 -2.753498 -1.144114 15 1 0 3.058479 -0.774960 -1.083639 16 6 0 -0.275806 1.344852 2.419416 17 1 0 0.193240 1.288270 3.404698 18 1 0 0.093392 2.239873 1.918888 19 1 0 -1.352488 1.459605 2.563958 20 1 0 -0.320018 -0.821493 2.091726 21 17 0 -0.726862 -1.428818 -0.611741 22 17 0 -0.418620 1.491009 -0.807849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497767 0.000000 3 C 1.509811 1.522301 0.000000 4 H 2.160416 2.199005 1.086312 0.000000 5 C 2.644317 2.667980 1.494514 2.172482 0.000000 6 C 3.447858 3.890664 2.493867 2.808003 1.398180 7 C 4.722926 5.069668 3.779198 4.132185 2.422655 8 C 5.289907 5.328225 4.296457 4.818276 2.802511 9 C 4.809475 4.517659 3.804898 4.477977 2.421112 10 C 3.562112 3.135254 2.529863 3.293204 1.393867 11 H 3.635671 2.809179 2.750678 3.557636 2.149786 12 H 5.627350 5.157244 4.674045 5.379623 3.398669 13 H 6.348515 6.389134 5.379826 5.880467 3.885928 14 H 5.494792 6.003262 4.637473 4.862841 3.401101 15 H 3.420158 4.157827 2.682365 2.708546 2.149817 16 C 2.647953 1.509550 2.651629 2.784928 3.928965 17 H 3.511675 2.144651 3.120339 3.202776 4.150098 18 H 2.844818 2.164869 2.818667 2.547780 4.230978 19 H 3.112344 2.155752 3.524529 3.764535 4.791080 20 H 2.151867 1.084828 2.207280 3.095131 2.834863 21 Cl 1.776956 2.814579 2.843595 3.711725 3.224404 22 Cl 1.782799 2.844742 2.830061 2.813000 4.116361 6 7 8 9 10 6 C 0.000000 7 C 1.388751 0.000000 8 C 2.409938 1.392188 0.000000 9 C 2.775137 2.403958 1.389674 0.000000 10 C 2.401318 2.776675 2.411191 1.391889 0.000000 11 H 3.387286 3.860003 3.388073 2.142838 1.083399 12 H 3.858720 3.388373 2.148547 1.083606 2.146203 13 H 3.392401 2.151644 1.083418 2.149597 3.394025 14 H 2.144122 1.083579 2.150652 3.387868 3.860238 15 H 1.084316 2.144919 3.391008 3.859448 3.384615 16 C 5.119790 6.334369 6.592045 5.722072 4.337315 17 H 5.410514 6.507780 6.599037 5.616333 4.296041 18 H 5.228471 6.526747 6.974439 6.266868 4.897790 19 H 5.996950 7.205791 7.423535 6.495626 5.119688 20 H 4.155847 5.138496 5.140090 4.149649 2.842048 21 Cl 3.778761 4.748131 5.201687 4.818576 3.863768 22 Cl 4.593605 5.945781 6.758339 6.449461 5.225498 11 12 13 14 15 11 H 0.000000 12 H 2.460686 0.000000 13 H 4.282335 2.478650 0.000000 14 H 4.943577 4.286762 2.480605 0.000000 15 H 4.285135 4.943035 4.285960 2.465543 0.000000 16 C 3.841506 6.276639 7.648319 7.250895 5.280383 17 H 3.655817 6.043665 7.611586 7.471351 5.710664 18 H 4.582449 6.930711 8.046106 7.347443 5.186148 19 H 4.523244 6.980169 8.470350 8.129251 6.144500 20 H 2.273678 4.618854 6.142693 6.140874 4.636739 21 Cl 4.031181 5.556817 6.139892 5.445717 3.870274 22 Cl 5.337526 7.330366 7.809542 6.527004 4.159434 16 17 18 19 20 16 C 0.000000 17 H 1.092697 0.000000 18 H 1.089907 1.767243 0.000000 19 H 1.092386 1.767902 1.765079 0.000000 20 H 2.191434 2.537406 3.093985 2.548020 0.000000 21 Cl 4.133353 4.935681 4.531688 4.338141 2.800553 22 Cl 3.233728 4.261576 2.873683 3.498883 3.710111 21 22 21 Cl 0.000000 22 Cl 2.942594 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419801 -0.192477 0.133999 2 6 0 -1.246283 1.283959 0.316566 3 6 0 -0.331192 0.521063 -0.631062 4 1 0 -0.589480 0.636958 -1.679837 5 6 0 1.126091 0.290586 -0.392779 6 6 0 1.765406 -0.760243 -1.057566 7 6 0 3.123278 -0.991198 -0.880155 8 6 0 3.867311 -0.170835 -0.036586 9 6 0 3.242822 0.880441 0.623737 10 6 0 1.881422 1.108878 0.445516 11 1 0 1.408984 1.936375 0.961077 12 1 0 3.814618 1.527475 1.278412 13 1 0 4.926683 -0.350003 0.102786 14 1 0 3.601613 -1.813210 -1.399419 15 1 0 1.190666 -1.404154 -1.713915 16 6 0 -2.240269 2.305397 -0.180825 17 1 0 -1.753373 3.277474 -0.290302 18 1 0 -2.658646 2.024827 -1.147334 19 1 0 -3.067117 2.419226 0.523924 20 1 0 -0.804233 1.523023 1.277968 21 17 0 -0.985737 -1.264084 1.483377 22 17 0 -2.819112 -0.820117 -0.775049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2815566 0.4357537 0.4023773 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.4892760966 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.72D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000084 -0.000040 0.000036 Ang= 0.01 deg. 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) = -1307.61595903 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002679 0.000043422 -0.000033396 2 6 0.000004078 -0.000029427 -0.000001378 3 6 -0.000000519 -0.000056841 0.000020091 4 1 -0.000010343 0.000011684 0.000005012 5 6 0.000001869 0.000027159 -0.000015879 6 6 0.000018795 -0.000027814 0.000001775 7 6 -0.000016505 0.000015355 0.000009780 8 6 -0.000009181 0.000004179 0.000006319 9 6 -0.000001537 0.000008351 -0.000012513 10 6 0.000015946 -0.000010998 0.000002872 11 1 -0.000006712 0.000000244 -0.000002518 12 1 -0.000000192 -0.000001735 0.000001477 13 1 0.000002125 -0.000000145 -0.000000816 14 1 0.000001444 -0.000001333 -0.000002285 15 1 -0.000001852 0.000002982 0.000000026 16 6 0.000004135 0.000005933 0.000008977 17 1 0.000000576 0.000003815 -0.000001610 18 1 0.000002514 0.000001101 -0.000000962 19 1 -0.000001724 -0.000004718 -0.000000586 20 1 -0.000004504 0.000004167 0.000007439 21 17 0.000009504 0.000016009 0.000016157 22 17 -0.000005238 -0.000011388 -0.000007984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056841 RMS 0.000013743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021193 RMS 0.000006387 Search for a local minimum. Step number 28 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -2.62D-08 DEPred=-4.19D-08 R= 6.26D-01 Trust test= 6.26D-01 RLast= 5.99D-03 DXMaxT set to 3.57D-01 ITU= 0 0 0 -1 -1 0 0 1 1 1 1 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00022 0.00409 0.01897 0.01975 0.02025 Eigenvalues --- 0.02501 0.02622 0.02781 0.02833 0.02846 Eigenvalues --- 0.02853 0.02856 0.02861 0.02863 0.02879 Eigenvalues --- 0.03949 0.05071 0.05510 0.05665 0.05787 Eigenvalues --- 0.08466 0.09742 0.13331 0.13530 0.15451 Eigenvalues --- 0.15724 0.15982 0.15996 0.16000 0.16003 Eigenvalues --- 0.16017 0.16061 0.17025 0.17704 0.21718 Eigenvalues --- 0.21996 0.22256 0.23357 0.23752 0.24708 Eigenvalues --- 0.28039 0.29838 0.31153 0.32168 0.32253 Eigenvalues --- 0.32306 0.33153 0.33257 0.33271 0.33285 Eigenvalues --- 0.33463 0.33951 0.34544 0.34657 0.50340 Eigenvalues --- 0.50546 0.54317 0.56251 0.56730 0.56956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.69274581D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.37538 -0.37538 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048953 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83037 0.00001 0.00001 0.00003 0.00005 2.83042 R2 2.85313 0.00001 0.00002 0.00002 0.00004 2.85317 R3 3.35796 -0.00002 -0.00008 0.00000 -0.00008 3.35788 R4 3.36900 0.00000 0.00005 -0.00009 -0.00005 3.36895 R5 2.87673 -0.00001 -0.00006 -0.00003 -0.00009 2.87664 R6 2.85264 0.00001 0.00002 0.00002 0.00003 2.85267 R7 2.05003 0.00000 0.00001 -0.00000 0.00000 2.05003 R8 2.05283 0.00000 0.00001 0.00001 0.00002 2.05285 R9 2.82422 -0.00001 -0.00001 -0.00003 -0.00004 2.82418 R10 2.64218 -0.00000 -0.00001 0.00000 -0.00001 2.64217 R11 2.63403 0.00000 -0.00001 0.00001 -0.00000 2.63402 R12 2.62436 -0.00002 -0.00002 -0.00003 -0.00004 2.62432 R13 2.04906 0.00000 -0.00000 0.00000 0.00000 2.04906 R14 2.63085 -0.00000 -0.00001 -0.00000 -0.00001 2.63084 R15 2.04767 0.00000 0.00000 0.00000 0.00001 2.04768 R16 2.62610 -0.00001 -0.00002 -0.00001 -0.00003 2.62607 R17 2.04736 0.00000 0.00000 0.00000 0.00000 2.04737 R18 2.63029 -0.00001 -0.00001 -0.00001 -0.00002 2.63026 R19 2.04772 0.00000 0.00000 0.00000 0.00001 2.04773 R20 2.04733 0.00000 0.00001 0.00000 0.00001 2.04734 R21 2.06490 -0.00000 0.00000 -0.00000 0.00000 2.06490 R22 2.05963 0.00000 0.00000 0.00001 0.00001 2.05963 R23 2.06431 0.00000 -0.00000 0.00000 -0.00000 2.06431 R24 5.56070 -0.00001 0.00002 -0.00009 -0.00007 5.56063 A1 2.06418 -0.00001 -0.00003 -0.00010 -0.00013 2.06405 A2 2.09454 0.00001 0.00002 0.00010 0.00013 2.09466 A3 2.08711 -0.00001 -0.00003 -0.00008 -0.00011 2.08700 A4 2.06455 0.00001 0.00002 0.00010 0.00012 2.06466 A5 2.15384 -0.00001 -0.00007 -0.00004 -0.00011 2.15373 A6 1.95246 0.00001 0.00003 0.00003 0.00006 1.95252 A7 2.12917 0.00000 -0.00003 -0.00007 -0.00010 2.12907 A8 2.00112 0.00000 0.00004 0.00009 0.00013 2.00125 A9 1.99458 -0.00000 0.00001 -0.00001 0.00000 1.99458 A10 1.94787 -0.00002 0.00002 -0.00008 -0.00005 1.94782 A11 2.15243 0.00001 -0.00005 0.00008 0.00003 2.15246 A12 1.98733 -0.00000 0.00003 -0.00011 -0.00008 1.98725 A13 2.17024 -0.00000 -0.00003 0.00009 0.00006 2.17030 A14 1.98474 0.00000 0.00001 0.00000 0.00001 1.98476 A15 2.07825 0.00002 0.00007 0.00005 0.00012 2.07836 A16 2.13383 -0.00001 -0.00008 -0.00003 -0.00011 2.13372 A17 2.07076 -0.00001 0.00001 -0.00001 -0.00001 2.07075 A18 2.10753 0.00000 -0.00001 -0.00000 -0.00001 2.10752 A19 2.08490 -0.00000 -0.00000 -0.00001 -0.00002 2.08488 A20 2.09074 0.00000 0.00002 0.00001 0.00003 2.09077 A21 2.09666 0.00000 0.00001 0.00001 0.00002 2.09668 A22 2.09043 -0.00000 -0.00001 -0.00000 -0.00001 2.09043 A23 2.09609 -0.00000 -0.00000 -0.00001 -0.00001 2.09608 A24 2.08693 0.00000 0.00000 -0.00000 -0.00000 2.08693 A25 2.09795 -0.00000 -0.00000 -0.00001 -0.00001 2.09794 A26 2.09830 0.00000 -0.00000 0.00001 0.00001 2.09831 A27 2.09769 -0.00000 -0.00001 -0.00000 -0.00001 2.09768 A28 2.09631 0.00000 0.00001 0.00000 0.00001 2.09632 A29 2.08918 0.00000 0.00000 0.00000 0.00000 2.08919 A30 2.10678 0.00000 0.00000 0.00001 0.00001 2.10679 A31 2.09243 -0.00001 -0.00003 -0.00002 -0.00005 2.09238 A32 2.08396 0.00000 0.00002 0.00001 0.00003 2.08400 A33 1.91937 0.00001 0.00002 0.00002 0.00005 1.91942 A34 1.95063 -0.00000 -0.00002 -0.00001 -0.00004 1.95059 A35 1.93514 -0.00001 0.00001 -0.00002 -0.00001 1.93513 A36 1.88726 -0.00000 -0.00000 -0.00001 -0.00001 1.88725 A37 1.88516 0.00000 -0.00000 0.00001 0.00000 1.88517 A38 1.88428 0.00000 0.00000 0.00001 0.00001 1.88429 D1 -2.43325 -0.00000 -0.00004 -0.00013 -0.00017 -2.43342 D2 0.05734 -0.00001 -0.00008 -0.00015 -0.00023 0.05710 D3 0.05044 -0.00000 0.00000 -0.00014 -0.00014 0.05030 D4 2.54103 -0.00000 -0.00004 -0.00016 -0.00020 2.54083 D5 2.55589 0.00001 0.00001 0.00019 0.00020 2.55608 D6 0.09339 0.00001 0.00002 0.00020 0.00021 0.09360 D7 0.08353 0.00001 -0.00002 0.00016 0.00014 0.08368 D8 -2.37896 0.00000 -0.00001 0.00017 0.00016 -2.37880 D9 -0.19286 -0.00000 0.00009 -0.00002 0.00007 -0.19279 D10 2.36611 -0.00000 0.00011 -0.00006 0.00006 2.36617 D11 -2.72546 0.00000 0.00003 -0.00003 0.00000 -2.72546 D12 -0.16648 -0.00000 0.00006 -0.00007 -0.00001 -0.16649 D13 -2.76051 0.00000 0.00006 0.00023 0.00029 -2.76022 D14 -0.66424 0.00000 0.00005 0.00023 0.00028 -0.66396 D15 1.43897 0.00000 0.00004 0.00022 0.00026 1.43924 D16 -1.48871 0.00000 0.00003 0.00019 0.00022 -1.48849 D17 0.60756 0.00000 0.00003 0.00019 0.00021 0.60777 D18 2.71077 0.00000 0.00002 0.00018 0.00020 2.71097 D19 1.04596 -0.00000 0.00009 0.00024 0.00033 1.04629 D20 -3.14096 -0.00000 0.00009 0.00023 0.00032 -3.14064 D21 -1.03774 -0.00000 0.00008 0.00022 0.00031 -1.03744 D22 1.50014 -0.00001 -0.00087 -0.00001 -0.00088 1.49927 D23 -1.67028 -0.00001 -0.00093 -0.00002 -0.00095 -1.67123 D24 2.77369 0.00001 -0.00089 0.00009 -0.00080 2.77289 D25 -0.39673 0.00001 -0.00095 0.00008 -0.00087 -0.39760 D26 -0.94976 -0.00000 -0.00086 0.00002 -0.00084 -0.95060 D27 2.16300 -0.00000 -0.00092 0.00001 -0.00091 2.16209 D28 3.12159 -0.00000 -0.00008 -0.00002 -0.00011 3.12149 D29 -0.02638 -0.00000 -0.00009 -0.00003 -0.00012 -0.02650 D30 0.00778 -0.00000 -0.00002 -0.00001 -0.00004 0.00775 D31 -3.14019 -0.00000 -0.00003 -0.00001 -0.00004 -3.14023 D32 -3.11930 0.00000 0.00009 0.00003 0.00012 -3.11919 D33 0.01570 0.00000 0.00012 0.00007 0.00019 0.01590 D34 -0.00642 0.00000 0.00003 0.00002 0.00004 -0.00638 D35 3.12858 0.00000 0.00006 0.00006 0.00012 3.12871 D36 -0.00368 -0.00000 0.00000 -0.00001 -0.00000 -0.00369 D37 3.13625 -0.00000 -0.00001 -0.00001 -0.00001 3.13624 D38 -3.13887 -0.00000 0.00001 -0.00000 0.00001 -3.13887 D39 0.00106 -0.00000 0.00000 -0.00001 -0.00001 0.00106 D40 -0.00190 0.00000 0.00001 0.00002 0.00003 -0.00187 D41 3.14146 0.00000 -0.00000 0.00002 0.00002 3.14148 D42 3.14136 0.00000 0.00002 0.00002 0.00004 3.14140 D43 0.00153 0.00000 0.00001 0.00003 0.00003 0.00156 D44 0.00324 -0.00000 -0.00001 -0.00002 -0.00002 0.00322 D45 -3.13613 -0.00000 -0.00002 -0.00001 -0.00003 -3.13616 D46 -3.14012 -0.00000 0.00001 -0.00002 -0.00001 -3.14012 D47 0.00369 -0.00000 -0.00000 -0.00001 -0.00002 0.00368 D48 0.00098 0.00000 -0.00001 -0.00000 -0.00002 0.00096 D49 -3.13406 -0.00000 -0.00004 -0.00005 -0.00009 -3.13416 D50 3.14036 -0.00000 -0.00000 -0.00001 -0.00001 3.14035 D51 0.00532 -0.00000 -0.00003 -0.00006 -0.00009 0.00524 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001365 0.001800 YES RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-1.846353D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4978 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5098 -DE/DX = 0.0 ! ! R3 R(1,21) 1.777 -DE/DX = 0.0 ! ! R4 R(1,22) 1.7828 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5223 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5095 -DE/DX = 0.0 ! ! R7 R(2,20) 1.0848 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0863 -DE/DX = 0.0 ! ! R9 R(3,5) 1.4945 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3982 -DE/DX = 0.0 ! ! R11 R(5,10) 1.3939 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3888 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0843 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3922 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0836 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3897 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0834 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3919 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0836 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0834 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0927 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0899 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0924 -DE/DX = 0.0 ! ! R24 R(21,22) 2.9426 -DE/DX = 0.0 ! ! A1 A(2,1,21) 118.2687 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.0082 -DE/DX = 0.0 ! ! A3 A(3,1,21) 119.5824 -DE/DX = 0.0 ! ! A4 A(3,1,22) 118.2897 -DE/DX = 0.0 ! ! A5 A(1,2,16) 123.4059 -DE/DX = 0.0 ! ! A6 A(1,2,20) 111.8676 -DE/DX = 0.0 ! ! A7 A(3,2,16) 121.9926 -DE/DX = 0.0 ! ! A8 A(3,2,20) 114.6556 -DE/DX = 0.0 ! ! A9 A(16,2,20) 114.2807 -DE/DX = 0.0 ! ! A10 A(1,3,4) 111.6048 -DE/DX = 0.0 ! ! A11 A(1,3,5) 123.325 -DE/DX = 0.0 ! ! A12 A(2,3,4) 113.8657 -DE/DX = 0.0 ! ! A13 A(2,3,5) 124.3456 -DE/DX = 0.0 ! ! A14 A(4,3,5) 113.7173 -DE/DX = 0.0 ! ! A15 A(3,5,6) 119.0749 -DE/DX = 0.0 ! ! A16 A(3,5,10) 122.2592 -DE/DX = 0.0 ! ! A17 A(6,5,10) 118.6458 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.7524 -DE/DX = 0.0 ! ! A19 A(5,6,15) 119.4559 -DE/DX = 0.0 ! ! A20 A(7,6,15) 119.7906 -DE/DX = 0.0 ! ! A21 A(6,7,8) 120.1298 -DE/DX = 0.0 ! ! A22 A(6,7,14) 119.773 -DE/DX = 0.0 ! ! A23 A(8,7,14) 120.0971 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.5725 -DE/DX = 0.0 ! ! A25 A(7,8,13) 120.2035 -DE/DX = 0.0 ! ! A26 A(9,8,13) 120.224 -DE/DX = 0.0 ! ! A27 A(8,9,10) 120.1886 -DE/DX = 0.0 ! ! A28 A(8,9,12) 120.1098 -DE/DX = 0.0 ! ! A29 A(10,9,12) 119.7015 -DE/DX = 0.0 ! ! A30 A(5,10,9) 120.7094 -DE/DX = 0.0 ! ! A31 A(5,10,11) 119.8872 -DE/DX = 0.0 ! ! A32 A(9,10,11) 119.4024 -DE/DX = 0.0 ! ! A33 A(2,16,17) 109.9721 -DE/DX = 0.0 ! ! A34 A(2,16,18) 111.7628 -DE/DX = 0.0 ! ! A35 A(2,16,19) 110.8756 -DE/DX = 0.0 ! ! A36 A(17,16,18) 108.1322 -DE/DX = 0.0 ! ! A37 A(17,16,19) 108.0118 -DE/DX = 0.0 ! ! A38 A(18,16,19) 107.9612 -DE/DX = 0.0 ! ! D1 D(21,1,2,16) -139.4149 -DE/DX = 0.0 ! ! D2 D(21,1,2,20) 3.2851 -DE/DX = 0.0 ! ! D3 D(22,1,2,16) 2.8901 -DE/DX = 0.0 ! ! D4 D(22,1,2,20) 145.5902 -DE/DX = 0.0 ! ! D5 D(21,1,3,4) 146.4415 -DE/DX = 0.0 ! ! D6 D(21,1,3,5) 5.3509 -DE/DX = 0.0 ! ! D7 D(22,1,3,4) 4.7862 -DE/DX = 0.0 ! ! D8 D(22,1,3,5) -136.3045 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) -11.0503 -DE/DX = 0.0 ! ! D10 D(16,2,3,5) 135.5683 -DE/DX = 0.0 ! ! D11 D(20,2,3,4) -156.1575 -DE/DX = 0.0 ! ! D12 D(20,2,3,5) -9.5389 -DE/DX = 0.0 ! ! D13 D(1,2,16,17) -158.1654 -DE/DX = 0.0 ! ! D14 D(1,2,16,18) -38.0582 -DE/DX = 0.0 ! ! D15 D(1,2,16,19) 82.4472 -DE/DX = 0.0 ! ! D16 D(3,2,16,17) -85.2968 -DE/DX = 0.0 ! ! D17 D(3,2,16,18) 34.8104 -DE/DX = 0.0 ! ! D18 D(3,2,16,19) 155.3158 -DE/DX = 0.0 ! ! D19 D(20,2,16,17) 59.9291 -DE/DX = 0.0 ! ! D20 D(20,2,16,18) -179.9637 -DE/DX = 0.0 ! ! D21 D(20,2,16,19) -59.4583 -DE/DX = 0.0 ! ! D22 D(1,3,5,6) 85.9519 -DE/DX = 0.0 ! ! D23 D(1,3,5,10) -95.7 -DE/DX = 0.0 ! ! D24 D(2,3,5,6) 158.9208 -DE/DX = 0.0 ! ! D25 D(2,3,5,10) -22.7312 -DE/DX = 0.0 ! ! D26 D(4,3,5,6) -54.4175 -DE/DX = 0.0 ! ! D27 D(4,3,5,10) 123.9305 -DE/DX = 0.0 ! ! D28 D(3,5,6,7) 178.8541 -DE/DX = 0.0 ! ! D29 D(3,5,6,15) -1.5115 -DE/DX = 0.0 ! ! D30 D(10,5,6,7) 0.4459 -DE/DX = 0.0 ! ! D31 D(10,5,6,15) -179.9197 -DE/DX = 0.0 ! ! D32 D(3,5,10,9) -178.723 -DE/DX = 0.0 ! ! D33 D(3,5,10,11) 0.8997 -DE/DX = 0.0 ! ! D34 D(6,5,10,9) -0.3681 -DE/DX = 0.0 ! ! D35 D(6,5,10,11) 179.2546 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.2111 -DE/DX = 0.0 ! ! D37 D(5,6,7,14) 179.694 -DE/DX = 0.0 ! ! D38 D(15,6,7,8) -179.8443 -DE/DX = 0.0 ! ! D39 D(15,6,7,14) 0.0608 -DE/DX = 0.0 ! ! D40 D(6,7,8,9) -0.1088 -DE/DX = 0.0 ! ! D41 D(6,7,8,13) 179.9925 -DE/DX = 0.0 ! ! D42 D(14,7,8,9) 179.9865 -DE/DX = 0.0 ! ! D43 D(14,7,8,13) 0.0877 -DE/DX = 0.0 ! ! D44 D(7,8,9,10) 0.1859 -DE/DX = 0.0 ! ! D45 D(7,8,9,12) -179.6871 -DE/DX = 0.0 ! ! D46 D(13,8,9,10) -179.9154 -DE/DX = 0.0 ! ! D47 D(13,8,9,12) 0.2116 -DE/DX = 0.0 ! ! D48 D(8,9,10,5) 0.0559 -DE/DX = 0.0 ! ! D49 D(8,9,10,11) -179.5686 -DE/DX = 0.0 ! ! D50 D(12,9,10,5) 179.9295 -DE/DX = 0.0 ! ! D51 D(12,9,10,11) 0.305 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034779 0.027488 0.135096 2 6 0 0.030783 0.095294 1.629890 3 6 0 1.309706 -0.051908 0.817433 4 1 0 1.869340 0.872627 0.707346 5 6 0 2.165110 -1.277359 0.806123 6 6 0 3.035705 -1.488380 -0.267394 7 6 0 3.863347 -2.603030 -0.301959 8 6 0 3.837527 -3.525203 0.740691 9 6 0 2.980611 -3.321325 1.815550 10 6 0 2.150915 -2.204201 1.847097 11 1 0 1.492926 -2.054123 2.694611 12 1 0 2.957075 -4.030886 2.634191 13 1 0 4.482602 -4.395265 0.714894 14 1 0 4.528386 -2.753498 -1.144114 15 1 0 3.058479 -0.774960 -1.083639 16 6 0 -0.275806 1.344852 2.419416 17 1 0 0.193240 1.288270 3.404698 18 1 0 0.093392 2.239873 1.918888 19 1 0 -1.352488 1.459605 2.563958 20 1 0 -0.320018 -0.821493 2.091726 21 17 0 -0.726862 -1.428818 -0.611741 22 17 0 -0.418620 1.491009 -0.807849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497767 0.000000 3 C 1.509811 1.522301 0.000000 4 H 2.160416 2.199005 1.086312 0.000000 5 C 2.644317 2.667980 1.494514 2.172482 0.000000 6 C 3.447858 3.890664 2.493867 2.808003 1.398180 7 C 4.722926 5.069668 3.779198 4.132185 2.422655 8 C 5.289907 5.328225 4.296457 4.818276 2.802511 9 C 4.809475 4.517659 3.804898 4.477977 2.421112 10 C 3.562112 3.135254 2.529863 3.293204 1.393867 11 H 3.635671 2.809179 2.750678 3.557636 2.149786 12 H 5.627350 5.157244 4.674045 5.379623 3.398669 13 H 6.348515 6.389134 5.379826 5.880467 3.885928 14 H 5.494792 6.003262 4.637473 4.862841 3.401101 15 H 3.420158 4.157827 2.682365 2.708546 2.149817 16 C 2.647953 1.509550 2.651629 2.784928 3.928965 17 H 3.511675 2.144651 3.120339 3.202776 4.150098 18 H 2.844818 2.164869 2.818667 2.547780 4.230978 19 H 3.112344 2.155752 3.524529 3.764535 4.791080 20 H 2.151867 1.084828 2.207280 3.095131 2.834863 21 Cl 1.776956 2.814579 2.843595 3.711725 3.224404 22 Cl 1.782799 2.844742 2.830061 2.813000 4.116361 6 7 8 9 10 6 C 0.000000 7 C 1.388751 0.000000 8 C 2.409938 1.392188 0.000000 9 C 2.775137 2.403958 1.389674 0.000000 10 C 2.401318 2.776675 2.411191 1.391889 0.000000 11 H 3.387286 3.860003 3.388073 2.142838 1.083399 12 H 3.858720 3.388373 2.148547 1.083606 2.146203 13 H 3.392401 2.151644 1.083418 2.149597 3.394025 14 H 2.144122 1.083579 2.150652 3.387868 3.860238 15 H 1.084316 2.144919 3.391008 3.859448 3.384615 16 C 5.119790 6.334369 6.592045 5.722072 4.337315 17 H 5.410514 6.507780 6.599037 5.616333 4.296041 18 H 5.228471 6.526747 6.974439 6.266868 4.897790 19 H 5.996950 7.205791 7.423535 6.495626 5.119688 20 H 4.155847 5.138496 5.140090 4.149649 2.842048 21 Cl 3.778761 4.748131 5.201687 4.818576 3.863768 22 Cl 4.593605 5.945781 6.758339 6.449461 5.225498 11 12 13 14 15 11 H 0.000000 12 H 2.460686 0.000000 13 H 4.282335 2.478650 0.000000 14 H 4.943577 4.286762 2.480605 0.000000 15 H 4.285135 4.943035 4.285960 2.465543 0.000000 16 C 3.841506 6.276639 7.648319 7.250895 5.280383 17 H 3.655817 6.043665 7.611586 7.471351 5.710664 18 H 4.582449 6.930711 8.046106 7.347443 5.186148 19 H 4.523244 6.980169 8.470350 8.129251 6.144500 20 H 2.273678 4.618854 6.142693 6.140874 4.636739 21 Cl 4.031181 5.556817 6.139892 5.445717 3.870274 22 Cl 5.337526 7.330366 7.809542 6.527004 4.159434 16 17 18 19 20 16 C 0.000000 17 H 1.092697 0.000000 18 H 1.089907 1.767243 0.000000 19 H 1.092386 1.767902 1.765079 0.000000 20 H 2.191434 2.537406 3.093985 2.548020 0.000000 21 Cl 4.133353 4.935681 4.531688 4.338141 2.800553 22 Cl 3.233728 4.261576 2.873683 3.498883 3.710111 21 22 21 Cl 0.000000 22 Cl 2.942594 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419801 -0.192477 0.133999 2 6 0 -1.246283 1.283959 0.316566 3 6 0 -0.331192 0.521063 -0.631062 4 1 0 -0.589480 0.636958 -1.679837 5 6 0 1.126091 0.290586 -0.392779 6 6 0 1.765406 -0.760243 -1.057566 7 6 0 3.123278 -0.991198 -0.880155 8 6 0 3.867311 -0.170835 -0.036586 9 6 0 3.242822 0.880441 0.623737 10 6 0 1.881422 1.108878 0.445516 11 1 0 1.408984 1.936375 0.961077 12 1 0 3.814618 1.527475 1.278412 13 1 0 4.926683 -0.350003 0.102786 14 1 0 3.601613 -1.813210 -1.399419 15 1 0 1.190666 -1.404154 -1.713915 16 6 0 -2.240269 2.305397 -0.180825 17 1 0 -1.753373 3.277474 -0.290302 18 1 0 -2.658646 2.024827 -1.147334 19 1 0 -3.067117 2.419226 0.523924 20 1 0 -0.804233 1.523023 1.277968 21 17 0 -0.985737 -1.264084 1.483377 22 17 0 -2.819112 -0.820117 -0.775049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2815566 0.4357537 0.4023773 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55794-101.55572 -10.29812 -10.21002 -10.20973 Alpha occ. eigenvalues -- -10.19578 -10.18263 -10.18190 -10.18175 -10.18111 Alpha occ. eigenvalues -- -10.18060 -10.17984 -9.47223 -9.47000 -7.23705 Alpha occ. eigenvalues -- -7.23493 -7.22694 -7.22670 -7.22467 -7.22440 Alpha occ. eigenvalues -- -0.94165 -0.87048 -0.83645 -0.82750 -0.76950 Alpha occ. eigenvalues -- -0.75786 -0.72842 -0.64308 -0.61932 -0.58697 Alpha occ. eigenvalues -- -0.56975 -0.53497 -0.49560 -0.49166 -0.46621 Alpha occ. eigenvalues -- -0.46120 -0.43671 -0.43241 -0.42739 -0.41337 Alpha occ. eigenvalues -- -0.39999 -0.38321 -0.37322 -0.36879 -0.35722 Alpha occ. eigenvalues -- -0.35213 -0.32220 -0.30768 -0.30456 -0.28702 Alpha occ. eigenvalues -- -0.26543 -0.25452 Alpha virt. eigenvalues -- -0.03284 -0.02290 -0.01242 -0.00400 0.00031 Alpha virt. eigenvalues -- 0.01130 0.01868 0.02659 0.03136 0.03393 Alpha virt. eigenvalues -- 0.04465 0.05345 0.05692 0.05888 0.06259 Alpha virt. eigenvalues -- 0.07060 0.07613 0.08352 0.08670 0.09182 Alpha virt. eigenvalues -- 0.09391 0.09749 0.10545 0.11293 0.11589 Alpha virt. eigenvalues -- 0.11955 0.12261 0.12740 0.13351 0.13781 Alpha virt. eigenvalues -- 0.14464 0.14908 0.15106 0.15260 0.15899 Alpha virt. eigenvalues -- 0.16130 0.16598 0.17584 0.18034 0.18843 Alpha virt. eigenvalues -- 0.19210 0.19348 0.19779 0.20035 0.20477 Alpha virt. eigenvalues -- 0.20733 0.21437 0.21872 0.22168 0.22740 Alpha virt. eigenvalues -- 0.22830 0.23600 0.23687 0.23929 0.24546 Alpha virt. eigenvalues -- 0.24650 0.26027 0.26345 0.26700 0.27043 Alpha virt. eigenvalues -- 0.27682 0.28167 0.28227 0.29181 0.29591 Alpha virt. eigenvalues -- 0.30832 0.32039 0.32143 0.32523 0.34392 Alpha virt. eigenvalues -- 0.35146 0.37485 0.39483 0.40698 0.41983 Alpha virt. eigenvalues -- 0.42249 0.42811 0.43569 0.44184 0.45225 Alpha virt. eigenvalues -- 0.46049 0.47537 0.47903 0.48123 0.48739 Alpha virt. eigenvalues -- 0.49603 0.50206 0.50423 0.51350 0.51719 Alpha virt. eigenvalues -- 0.51922 0.52306 0.53075 0.53335 0.54084 Alpha virt. eigenvalues -- 0.55126 0.55328 0.56058 0.58598 0.59323 Alpha virt. eigenvalues -- 0.60315 0.61145 0.61861 0.62364 0.63232 Alpha virt. eigenvalues -- 0.63658 0.64085 0.64510 0.64645 0.65162 Alpha virt. eigenvalues -- 0.66329 0.67124 0.68065 0.69178 0.69465 Alpha virt. eigenvalues -- 0.70150 0.71805 0.72369 0.73107 0.73532 Alpha virt. eigenvalues -- 0.74639 0.75596 0.76027 0.76524 0.76636 Alpha virt. eigenvalues -- 0.77781 0.78904 0.79693 0.80590 0.81480 Alpha virt. eigenvalues -- 0.82267 0.82541 0.83268 0.83920 0.85101 Alpha virt. eigenvalues -- 0.85523 0.86535 0.88183 0.89198 0.93377 Alpha virt. eigenvalues -- 0.93500 0.95952 0.97350 1.00280 1.01466 Alpha virt. eigenvalues -- 1.02962 1.03914 1.04982 1.07818 1.08476 Alpha virt. eigenvalues -- 1.11990 1.12540 1.14553 1.16295 1.17130 Alpha virt. eigenvalues -- 1.18633 1.20687 1.21576 1.22417 1.25159 Alpha virt. eigenvalues -- 1.26638 1.27365 1.28649 1.29342 1.29848 Alpha virt. eigenvalues -- 1.31447 1.32311 1.33728 1.34059 1.34415 Alpha virt. eigenvalues -- 1.35923 1.36468 1.38039 1.40027 1.41742 Alpha virt. eigenvalues -- 1.43048 1.45480 1.48059 1.48487 1.50080 Alpha virt. eigenvalues -- 1.51573 1.51979 1.53720 1.55997 1.56782 Alpha virt. eigenvalues -- 1.60555 1.61051 1.63059 1.65269 1.68255 Alpha virt. eigenvalues -- 1.70161 1.76568 1.78009 1.78917 1.80715 Alpha virt. eigenvalues -- 1.84213 1.91574 1.93077 1.94488 1.96230 Alpha virt. eigenvalues -- 1.99564 2.09393 2.15017 2.17418 2.18801 Alpha virt. eigenvalues -- 2.20287 2.22811 2.23597 2.26684 2.30219 Alpha virt. eigenvalues -- 2.32232 2.32958 2.33853 2.34906 2.35482 Alpha virt. eigenvalues -- 2.36177 2.37658 2.38394 2.40362 2.41592 Alpha virt. eigenvalues -- 2.44823 2.47360 2.48621 2.49388 2.50974 Alpha virt. eigenvalues -- 2.52098 2.55217 2.56760 2.57328 2.58556 Alpha virt. eigenvalues -- 2.61012 2.65289 2.66306 2.66491 2.67329 Alpha virt. eigenvalues -- 2.69296 2.71618 2.73364 2.74051 2.74475 Alpha virt. eigenvalues -- 2.76214 2.76956 2.77197 2.83528 2.84111 Alpha virt. eigenvalues -- 2.85220 2.86746 2.87180 2.89055 2.90652 Alpha virt. eigenvalues -- 2.95120 2.95955 2.97676 3.00842 3.04625 Alpha virt. eigenvalues -- 3.07604 3.10266 3.12308 3.14059 3.15087 Alpha virt. eigenvalues -- 3.17304 3.17928 3.21594 3.23081 3.25318 Alpha virt. eigenvalues -- 3.28477 3.29588 3.30026 3.30474 3.30639 Alpha virt. eigenvalues -- 3.32241 3.32991 3.34863 3.38021 3.40858 Alpha virt. eigenvalues -- 3.41863 3.42147 3.42921 3.45429 3.47805 Alpha virt. eigenvalues -- 3.48921 3.49074 3.52004 3.54119 3.54539 Alpha virt. eigenvalues -- 3.56512 3.57825 3.59431 3.60285 3.61040 Alpha virt. eigenvalues -- 3.63458 3.64134 3.64519 3.67633 3.69787 Alpha virt. eigenvalues -- 3.71387 3.73559 3.75443 3.75677 3.75799 Alpha virt. eigenvalues -- 3.77033 3.78706 3.82629 3.83878 3.85903 Alpha virt. eigenvalues -- 3.87824 3.90368 3.92958 3.93306 3.95375 Alpha virt. eigenvalues -- 3.95682 3.97674 3.98935 4.07305 4.11419 Alpha virt. eigenvalues -- 4.16939 4.21729 4.25070 4.29055 4.40079 Alpha virt. eigenvalues -- 4.45885 4.53543 4.59068 4.67259 4.79160 Alpha virt. eigenvalues -- 4.82857 5.02226 5.29866 9.82707 9.89172 Alpha virt. eigenvalues -- 23.65265 23.68714 23.83880 23.99193 24.00426 Alpha virt. eigenvalues -- 24.03052 24.09399 24.10394 24.11835 24.22074 Alpha virt. eigenvalues -- 25.99306 26.04471 26.06088 26.30412 27.50746 Alpha virt. eigenvalues -- 27.62783 215.83511 215.90520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.172520 -1.470323 -5.678944 0.070689 2.406844 1.952709 2 C -1.470323 10.200449 -5.791375 -0.026366 4.622483 0.977047 3 C -5.678944 -5.791375 29.041986 0.178066 -17.254146 -5.728482 4 H 0.070689 -0.026366 0.178066 0.575315 0.066298 0.126496 5 C 2.406844 4.622483 -17.254146 0.066298 26.409375 2.564060 6 C 1.952709 0.977047 -5.728482 0.126496 2.564060 12.087045 7 C 0.489495 0.330526 -2.953838 0.046638 2.003539 -0.512915 8 C -0.096532 -0.086065 0.625627 -0.001693 -2.060414 0.433812 9 C -0.311418 -0.476019 1.251430 -0.014969 -0.759628 -2.288360 10 C -2.511281 -2.420738 12.236378 -0.151149 -12.424221 -3.791840 11 H 0.020090 0.008583 -0.094585 0.000467 0.057898 0.029552 12 H -0.001149 -0.000404 0.004751 0.000020 0.021896 -0.000250 13 H 0.000266 -0.000112 -0.000205 -0.000002 -0.001692 0.025878 14 H -0.000297 -0.000434 0.001982 -0.000013 0.024944 -0.053118 15 H 0.007262 -0.001912 0.003383 0.002400 -0.108839 0.490839 16 C 0.144412 0.429449 -0.820402 0.019928 0.344745 0.188786 17 H 0.021708 -0.013086 -0.063044 0.001147 0.002930 -0.005605 18 H 0.002205 -0.072326 0.027440 0.002848 0.005536 0.002918 19 H -0.044783 -0.040129 0.076206 -0.000578 -0.033701 -0.003352 20 H -0.006813 0.269891 0.167767 0.003898 -0.173000 -0.023099 21 Cl -0.400614 -0.049695 1.182602 0.007275 -1.823777 0.043648 22 Cl -0.680074 0.041642 0.193178 -0.009865 0.380898 -0.037806 7 8 9 10 11 12 1 C 0.489495 -0.096532 -0.311418 -2.511281 0.020090 -0.001149 2 C 0.330526 -0.086065 -0.476019 -2.420738 0.008583 -0.000404 3 C -2.953838 0.625627 1.251430 12.236378 -0.094585 0.004751 4 H 0.046638 -0.001693 -0.014969 -0.151149 0.000467 0.000020 5 C 2.003539 -2.060414 -0.759628 -12.424221 0.057898 0.021896 6 C -0.512915 0.433812 -2.288360 -3.791840 0.029552 -0.000250 7 C 8.859445 -0.134317 1.141717 -3.336689 0.002691 0.017033 8 C -0.134317 5.933328 -0.146269 1.234412 0.015201 -0.062785 9 C 1.141717 -0.146269 8.316504 -0.571616 -0.085988 0.406779 10 C -3.336689 1.234412 -0.571616 17.498717 0.371375 -0.049905 11 H 0.002691 0.015201 -0.085988 0.371375 0.598761 -0.006399 12 H 0.017033 -0.062785 0.406779 -0.049905 -0.006399 0.591096 13 H -0.072114 0.428607 -0.070270 0.026163 -0.000453 -0.005703 14 H 0.421811 -0.074040 0.024344 -0.009577 0.000116 -0.000435 15 H -0.081157 0.032842 -0.013853 0.008940 -0.000436 0.000099 16 C 0.010758 -0.004708 -0.084797 -0.332354 0.003796 0.000113 17 H -0.001450 0.000571 -0.000103 0.008370 0.000020 0.000001 18 H 0.000345 0.000065 -0.000159 0.002716 -0.000034 0.000000 19 H -0.000120 0.000026 0.000135 0.011428 0.000071 -0.000000 20 H -0.002181 0.001510 0.021416 0.092248 0.001192 0.000072 21 Cl -0.104649 0.060118 -0.109568 0.956970 -0.002389 0.000275 22 Cl 0.118296 -0.021387 0.072998 -0.136746 -0.000870 -0.000039 13 14 15 16 17 18 1 C 0.000266 -0.000297 0.007262 0.144412 0.021708 0.002205 2 C -0.000112 -0.000434 -0.001912 0.429449 -0.013086 -0.072326 3 C -0.000205 0.001982 0.003383 -0.820402 -0.063044 0.027440 4 H -0.000002 -0.000013 0.002400 0.019928 0.001147 0.002848 5 C -0.001692 0.024944 -0.108839 0.344745 0.002930 0.005536 6 C 0.025878 -0.053118 0.490839 0.188786 -0.005605 0.002918 7 C -0.072114 0.421811 -0.081157 0.010758 -0.001450 0.000345 8 C 0.428607 -0.074040 0.032842 -0.004708 0.000571 0.000065 9 C -0.070270 0.024344 -0.013853 -0.084797 -0.000103 -0.000159 10 C 0.026163 -0.009577 0.008940 -0.332354 0.008370 0.002716 11 H -0.000453 0.000116 -0.000436 0.003796 0.000020 -0.000034 12 H -0.005703 -0.000435 0.000099 0.000113 0.000001 0.000000 13 H 0.590668 -0.005576 -0.000414 -0.000011 -0.000000 0.000000 14 H -0.005576 0.589763 -0.006122 -0.000007 -0.000000 0.000000 15 H -0.000414 -0.006122 0.576021 0.000357 -0.000001 0.000011 16 C -0.000011 -0.000007 0.000357 5.616626 0.431006 0.390817 17 H -0.000000 -0.000000 -0.000001 0.431006 0.553903 -0.028289 18 H 0.000000 0.000000 0.000011 0.390817 -0.028289 0.544475 19 H -0.000000 0.000000 -0.000002 0.389030 -0.032167 -0.027898 20 H -0.000001 0.000000 0.000093 -0.041541 -0.005305 0.007638 21 Cl -0.000142 0.000257 0.000087 0.073449 -0.000879 0.000704 22 Cl 0.000019 -0.000083 -0.000544 -0.266309 -0.004640 0.004791 19 20 21 22 1 C -0.044783 -0.006813 -0.400614 -0.680074 2 C -0.040129 0.269891 -0.049695 0.041642 3 C 0.076206 0.167767 1.182602 0.193178 4 H -0.000578 0.003898 0.007275 -0.009865 5 C -0.033701 -0.173000 -1.823777 0.380898 6 C -0.003352 -0.023099 0.043648 -0.037806 7 C -0.000120 -0.002181 -0.104649 0.118296 8 C 0.000026 0.001510 0.060118 -0.021387 9 C 0.000135 0.021416 -0.109568 0.072998 10 C 0.011428 0.092248 0.956970 -0.136746 11 H 0.000071 0.001192 -0.002389 -0.000870 12 H -0.000000 0.000072 0.000275 -0.000039 13 H -0.000000 -0.000001 -0.000142 0.000019 14 H 0.000000 0.000000 0.000257 -0.000083 15 H -0.000002 0.000093 0.000087 -0.000544 16 C 0.389030 -0.041541 0.073449 -0.266309 17 H -0.032167 -0.005305 -0.000879 -0.004640 18 H -0.027898 0.007638 0.000704 0.004791 19 H 0.552171 -0.003692 0.003383 0.015334 20 H -0.003692 0.579725 -0.004442 0.016770 21 Cl 0.003383 -0.004442 17.993323 -0.567688 22 Cl 0.015334 0.016770 -0.567688 17.962776 Mulliken charges: 1 1 C 0.914028 2 C -0.431085 3 C -0.605776 4 H 0.103150 5 C 1.727973 6 C -0.477963 7 C -0.242866 8 C -0.077911 9 C -0.302308 10 C -0.711599 11 H 0.081341 12 H 0.084937 13 H 0.085094 14 H 0.086484 15 H 0.090944 16 C -0.493141 17 H 0.134911 18 H 0.136196 19 H 0.138638 20 H 0.097852 21 Cl -0.258250 22 Cl -0.080650 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.914028 2 C -0.333233 3 C -0.502626 5 C 1.727973 6 C -0.387019 7 C -0.156382 8 C 0.007183 9 C -0.217371 10 C -0.630258 16 C -0.083396 21 Cl -0.258250 22 Cl -0.080650 Electronic spatial extent (au): = 2894.2121 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2148 Y= 2.0362 Z= -0.4690 Tot= 2.4169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.5154 YY= -83.2326 ZZ= -85.3659 XY= -4.8467 XZ= 1.4839 YZ= 4.1183 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5225 YY= 0.8053 ZZ= -1.3279 XY= -4.8467 XZ= 1.4839 YZ= 4.1183 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.2376 YYY= -3.0066 ZZZ= 2.3743 XYY= -5.8180 XXY= -1.7119 XXZ= 5.5286 XZZ= -8.8244 YZZ= -3.2063 YYZ= 2.6990 XYZ= 8.2984 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2588.3318 YYYY= -758.5193 ZZZZ= -471.7097 XXXY= -21.3387 XXXZ= 37.6144 YYYX= 1.3662 YYYZ= 6.2478 ZZZX= 12.7468 ZZZY= -3.5998 XXYY= -571.6869 XXZZ= -542.0948 YYZZ= -193.1183 XXYZ= 37.2975 YYXZ= 1.1734 ZZXY= 0.1244 N-N= 8.554892760966D+02 E-N=-4.796343677918D+03 KE= 1.303701188299D+03 B after Tr= 0.137874 0.005248 0.056829 Rot= 0.999959 -0.006825 0.005930 0.000931 Ang= -1.04 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 C,3,B4,2,A3,1,D2,0 C,5,B5,3,A4,2,D3,0 C,6,B6,5,A5,3,D4,0 C,7,B7,6,A6,5,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 H,10,B10,9,A9,8,D8,0 H,9,B11,8,A10,7,D9,0 H,8,B12,7,A11,6,D10,0 H,7,B13,6,A12,5,D11,0 H,6,B14,5,A13,3,D12,0 C,2,B15,1,A14,3,D13,0 H,16,B16,2,A15,1,D14,0 H,16,B17,2,A16,1,D15,0 H,16,B18,2,A17,1,D16,0 H,2,B19,1,A18,3,D17,0 Cl,1,B20,2,A19,3,D18,0 Cl,1,B21,2,A20,3,D19,0 Variables: B1=1.49776658 B2=1.52230106 B3=1.08631188 B4=1.49451412 B5=1.3981796 B6=1.38875139 B7=1.39218811 B8=1.38967413 B9=1.39188943 B10=1.0833989 B11=1.08360627 B12=1.08341824 B13=1.0835793 B14=1.08431628 B15=1.50954982 B16=1.09269698 B17=1.08990738 B18=1.09238573 B19=1.08482833 B20=1.77695634 B21=1.78279881 A1=59.98367326 A2=113.86570939 A3=124.34557241 A4=119.0749337 A5=120.75243488 A6=120.12981278 A7=119.57251376 A8=120.18858839 A9=119.40239146 A10=120.10983557 A11=120.20345414 A12=119.77302672 A13=119.45593465 A14=123.40589105 A15=109.9720852 A16=111.76283407 A17=110.87563999 A18=111.86763305 A19=118.26868334 A20=120.00819721 D1=101.83021565 D2=-111.55115546 D3=158.92078006 D4=178.85409825 D5=-0.21105596 D6=-0.10875304 D7=0.18587851 D8=-179.56858891 D9=-179.68714645 D10=179.99245551 D11=179.69403992 D12=-1.51145365 D13=110.60577748 D14=-158.16537144 D15=-38.05817616 D16=82.44719263 D17=-106.69417006 D18=109.9793151 D19=-107.71564703 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C10H10Cl2\ESSELMAN\20-A ug-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C10H10Cl2 trans\\0,1\C,-0. 0347791264,0.027488343,0.1350963273\C,0.0307829816,0.0952943649,1.6298 901914\C,1.3097064375,-0.0519077474,0.8174328946\H,1.8693395091,0.8726 273947,0.7073461238\C,2.1651096975,-1.2773586058,0.8061232516\C,3.0357 049053,-1.4883797495,-0.2673944561\C,3.8633465112,-2.6030299728,-0.301 9586989\C,3.8375272431,-3.52520282,0.7406909734\C,2.9806107088,-3.3213 253101,1.8155501276\C,2.1509150092,-2.2042013099,1.8470969245\H,1.4929 256364,-2.0541227168,2.6946106924\H,2.9570745926,-4.0308858614,2.63419 07281\H,4.4826021306,-4.3952648643,0.714893624\H,4.5283861107,-2.75349 84683,-1.144114064\H,3.0584788361,-0.7749596902,-1.0836388863\C,-0.275 8055523,1.344851508,2.4194160373\H,0.1932402469,1.2882702774,3.4046983 746\H,0.0933918711,2.2398729273,1.9188883011\H,-1.3524882728,1.4596051 065,2.5639584795\H,-0.320018429,-0.8214927947,2.0917258443\Cl,-0.72686 18902,-1.4288184145,-0.6117409484\Cl,-0.4186201744,1.4910085699,-0.807 8491587\\Version=ES64L-G16RevC.01\State=1-A\HF=-1307.615959\RMSD=4.410 e-09\RMSF=1.374e-05\Dipole=0.5072511,-0.0351548,0.8035371\Quadrupole=- 1.8433474,0.9727626,0.8705848,-1.6425569,-4.3475921,0.4102887\PG=C01 [ X(C10H10Cl2)]\\@ The archive entry for this job was punched. SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 7 hours 12 minutes 2.3 seconds. Elapsed time: 0 days 0 hours 27 minutes 14.9 seconds. File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 20 20:18:12 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/273127/Gau-281399.chk" --------------- C10H10Cl2 trans --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0347791264,0.027488343,0.1350963273 C,0,0.0307829816,0.0952943649,1.6298901914 C,0,1.3097064375,-0.0519077474,0.8174328946 H,0,1.8693395091,0.8726273947,0.7073461238 C,0,2.1651096975,-1.2773586058,0.8061232516 C,0,3.0357049053,-1.4883797495,-0.2673944561 C,0,3.8633465112,-2.6030299728,-0.3019586989 C,0,3.8375272431,-3.52520282,0.7406909734 C,0,2.9806107088,-3.3213253101,1.8155501276 C,0,2.1509150092,-2.2042013099,1.8470969245 H,0,1.4929256364,-2.0541227168,2.6946106924 H,0,2.9570745926,-4.0308858614,2.6341907281 H,0,4.4826021306,-4.3952648643,0.714893624 H,0,4.5283861107,-2.7534984683,-1.144114064 H,0,3.0584788361,-0.7749596902,-1.0836388863 C,0,-0.2758055523,1.344851508,2.4194160373 H,0,0.1932402469,1.2882702774,3.4046983746 H,0,0.0933918711,2.2398729273,1.9188883011 H,0,-1.3524882728,1.4596051065,2.5639584795 H,0,-0.320018429,-0.8214927947,2.0917258443 Cl,0,-0.7268618902,-1.4288184145,-0.6117409484 Cl,0,-0.4186201744,1.4910085699,-0.8078491587 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4978 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5098 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.777 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.7828 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5223 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5095 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.0848 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0863 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.4945 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3982 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.3939 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3888 calculate D2E/DX2 analytically ! ! R13 R(6,15) 1.0843 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3922 calculate D2E/DX2 analytically ! ! R15 R(7,14) 1.0836 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3897 calculate D2E/DX2 analytically ! ! R17 R(8,13) 1.0834 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3919 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0836 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.0834 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0927 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0899 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.0924 calculate D2E/DX2 analytically ! ! R24 R(21,22) 2.9426 calculate D2E/DX2 analytically ! ! A1 A(2,1,21) 118.2687 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 120.0082 calculate D2E/DX2 analytically ! ! A3 A(3,1,21) 119.5824 calculate D2E/DX2 analytically ! ! A4 A(3,1,22) 118.2897 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 123.4059 calculate D2E/DX2 analytically ! ! A6 A(1,2,20) 111.8676 calculate D2E/DX2 analytically ! ! A7 A(3,2,16) 121.9926 calculate D2E/DX2 analytically ! ! A8 A(3,2,20) 114.6556 calculate D2E/DX2 analytically ! ! A9 A(16,2,20) 114.2807 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 111.6048 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 123.325 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 113.8657 calculate D2E/DX2 analytically ! ! A13 A(2,3,5) 124.3456 calculate D2E/DX2 analytically ! ! A14 A(4,3,5) 113.7173 calculate D2E/DX2 analytically ! ! A15 A(3,5,6) 119.0749 calculate D2E/DX2 analytically ! ! A16 A(3,5,10) 122.2592 calculate D2E/DX2 analytically ! ! A17 A(6,5,10) 118.6458 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.7524 calculate D2E/DX2 analytically ! ! A19 A(5,6,15) 119.4559 calculate D2E/DX2 analytically ! ! A20 A(7,6,15) 119.7906 calculate D2E/DX2 analytically ! ! A21 A(6,7,8) 120.1298 calculate D2E/DX2 analytically ! ! A22 A(6,7,14) 119.773 calculate D2E/DX2 analytically ! ! A23 A(8,7,14) 120.0971 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 119.5725 calculate D2E/DX2 analytically ! ! A25 A(7,8,13) 120.2035 calculate D2E/DX2 analytically ! ! A26 A(9,8,13) 120.224 calculate D2E/DX2 analytically ! ! A27 A(8,9,10) 120.1886 calculate D2E/DX2 analytically ! ! A28 A(8,9,12) 120.1098 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 119.7015 calculate D2E/DX2 analytically ! ! A30 A(5,10,9) 120.7094 calculate D2E/DX2 analytically ! ! A31 A(5,10,11) 119.8872 calculate D2E/DX2 analytically ! ! A32 A(9,10,11) 119.4024 calculate D2E/DX2 analytically ! ! A33 A(2,16,17) 109.9721 calculate D2E/DX2 analytically ! ! A34 A(2,16,18) 111.7628 calculate D2E/DX2 analytically ! ! A35 A(2,16,19) 110.8756 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 108.1322 calculate D2E/DX2 analytically ! ! A37 A(17,16,19) 108.0118 calculate D2E/DX2 analytically ! ! A38 A(18,16,19) 107.9612 calculate D2E/DX2 analytically ! ! D1 D(21,1,2,16) -139.4149 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,20) 3.2851 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,16) 2.8901 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,20) 145.5902 calculate D2E/DX2 analytically ! ! D5 D(21,1,3,4) 146.4415 calculate D2E/DX2 analytically ! ! D6 D(21,1,3,5) 5.3509 calculate D2E/DX2 analytically ! ! D7 D(22,1,3,4) 4.7862 calculate D2E/DX2 analytically ! ! D8 D(22,1,3,5) -136.3045 calculate D2E/DX2 analytically ! ! D9 D(16,2,3,4) -11.0503 calculate D2E/DX2 analytically ! ! D10 D(16,2,3,5) 135.5683 calculate D2E/DX2 analytically ! ! D11 D(20,2,3,4) -156.1575 calculate D2E/DX2 analytically ! ! D12 D(20,2,3,5) -9.5389 calculate D2E/DX2 analytically ! ! D13 D(1,2,16,17) -158.1654 calculate D2E/DX2 analytically ! ! D14 D(1,2,16,18) -38.0582 calculate D2E/DX2 analytically ! ! D15 D(1,2,16,19) 82.4472 calculate D2E/DX2 analytically ! ! D16 D(3,2,16,17) -85.2968 calculate D2E/DX2 analytically ! ! D17 D(3,2,16,18) 34.8104 calculate D2E/DX2 analytically ! ! D18 D(3,2,16,19) 155.3158 calculate D2E/DX2 analytically ! ! D19 D(20,2,16,17) 59.9291 calculate D2E/DX2 analytically ! ! D20 D(20,2,16,18) -179.9637 calculate D2E/DX2 analytically ! ! D21 D(20,2,16,19) -59.4583 calculate D2E/DX2 analytically ! ! D22 D(1,3,5,6) 85.9519 calculate D2E/DX2 analytically ! ! D23 D(1,3,5,10) -95.7 calculate D2E/DX2 analytically ! ! D24 D(2,3,5,6) 158.9208 calculate D2E/DX2 analytically ! ! D25 D(2,3,5,10) -22.7312 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,6) -54.4175 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,10) 123.9305 calculate D2E/DX2 analytically ! ! D28 D(3,5,6,7) 178.8541 calculate D2E/DX2 analytically ! ! D29 D(3,5,6,15) -1.5115 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,7) 0.4459 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,15) -179.9197 calculate D2E/DX2 analytically ! ! D32 D(3,5,10,9) -178.723 calculate D2E/DX2 analytically ! ! D33 D(3,5,10,11) 0.8997 calculate D2E/DX2 analytically ! ! D34 D(6,5,10,9) -0.3681 calculate D2E/DX2 analytically ! ! D35 D(6,5,10,11) 179.2546 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) -0.2111 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,14) 179.694 calculate D2E/DX2 analytically ! ! D38 D(15,6,7,8) -179.8443 calculate D2E/DX2 analytically ! ! D39 D(15,6,7,14) 0.0608 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,9) -0.1088 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,13) 179.9925 calculate D2E/DX2 analytically ! ! D42 D(14,7,8,9) 179.9865 calculate D2E/DX2 analytically ! ! D43 D(14,7,8,13) 0.0877 calculate D2E/DX2 analytically ! ! D44 D(7,8,9,10) 0.1859 calculate D2E/DX2 analytically ! ! D45 D(7,8,9,12) -179.6871 calculate D2E/DX2 analytically ! ! D46 D(13,8,9,10) -179.9154 calculate D2E/DX2 analytically ! ! D47 D(13,8,9,12) 0.2116 calculate D2E/DX2 analytically ! ! D48 D(8,9,10,5) 0.0559 calculate D2E/DX2 analytically ! ! D49 D(8,9,10,11) -179.5686 calculate D2E/DX2 analytically ! ! D50 D(12,9,10,5) 179.9295 calculate D2E/DX2 analytically ! ! D51 D(12,9,10,11) 0.305 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 -0.034779 0.027488 0.135096 2 6 0 0.030783 0.095294 1.629890 3 6 0 1.309706 -0.051908 0.817433 4 1 0 1.869340 0.872627 0.707346 5 6 0 2.165110 -1.277359 0.806123 6 6 0 3.035705 -1.488380 -0.267394 7 6 0 3.863347 -2.603030 -0.301959 8 6 0 3.837527 -3.525203 0.740691 9 6 0 2.980611 -3.321325 1.815550 10 6 0 2.150915 -2.204201 1.847097 11 1 0 1.492926 -2.054123 2.694611 12 1 0 2.957075 -4.030886 2.634191 13 1 0 4.482602 -4.395265 0.714894 14 1 0 4.528386 -2.753498 -1.144114 15 1 0 3.058479 -0.774960 -1.083639 16 6 0 -0.275806 1.344852 2.419416 17 1 0 0.193240 1.288270 3.404698 18 1 0 0.093392 2.239873 1.918888 19 1 0 -1.352488 1.459605 2.563958 20 1 0 -0.320018 -0.821493 2.091726 21 17 0 -0.726862 -1.428818 -0.611741 22 17 0 -0.418620 1.491009 -0.807849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497767 0.000000 3 C 1.509811 1.522301 0.000000 4 H 2.160416 2.199005 1.086312 0.000000 5 C 2.644317 2.667980 1.494514 2.172482 0.000000 6 C 3.447858 3.890664 2.493867 2.808003 1.398180 7 C 4.722926 5.069668 3.779198 4.132185 2.422655 8 C 5.289907 5.328225 4.296457 4.818276 2.802511 9 C 4.809475 4.517659 3.804898 4.477977 2.421112 10 C 3.562112 3.135254 2.529863 3.293204 1.393867 11 H 3.635671 2.809179 2.750678 3.557636 2.149786 12 H 5.627350 5.157244 4.674045 5.379623 3.398669 13 H 6.348515 6.389134 5.379826 5.880467 3.885928 14 H 5.494792 6.003262 4.637473 4.862841 3.401101 15 H 3.420158 4.157827 2.682365 2.708546 2.149817 16 C 2.647953 1.509550 2.651629 2.784928 3.928965 17 H 3.511675 2.144651 3.120339 3.202776 4.150098 18 H 2.844818 2.164869 2.818667 2.547780 4.230978 19 H 3.112344 2.155752 3.524529 3.764535 4.791080 20 H 2.151867 1.084828 2.207280 3.095131 2.834863 21 Cl 1.776956 2.814579 2.843595 3.711725 3.224404 22 Cl 1.782799 2.844742 2.830061 2.813000 4.116361 6 7 8 9 10 6 C 0.000000 7 C 1.388751 0.000000 8 C 2.409938 1.392188 0.000000 9 C 2.775137 2.403958 1.389674 0.000000 10 C 2.401318 2.776675 2.411191 1.391889 0.000000 11 H 3.387286 3.860003 3.388073 2.142838 1.083399 12 H 3.858720 3.388373 2.148547 1.083606 2.146203 13 H 3.392401 2.151644 1.083418 2.149597 3.394025 14 H 2.144122 1.083579 2.150652 3.387868 3.860238 15 H 1.084316 2.144919 3.391008 3.859448 3.384615 16 C 5.119790 6.334369 6.592045 5.722072 4.337315 17 H 5.410514 6.507780 6.599037 5.616333 4.296041 18 H 5.228471 6.526747 6.974439 6.266868 4.897790 19 H 5.996950 7.205791 7.423535 6.495626 5.119688 20 H 4.155847 5.138496 5.140090 4.149649 2.842048 21 Cl 3.778761 4.748131 5.201687 4.818576 3.863768 22 Cl 4.593605 5.945781 6.758339 6.449461 5.225498 11 12 13 14 15 11 H 0.000000 12 H 2.460686 0.000000 13 H 4.282335 2.478650 0.000000 14 H 4.943577 4.286762 2.480605 0.000000 15 H 4.285135 4.943035 4.285960 2.465543 0.000000 16 C 3.841506 6.276639 7.648319 7.250895 5.280383 17 H 3.655817 6.043665 7.611586 7.471351 5.710664 18 H 4.582449 6.930711 8.046106 7.347443 5.186148 19 H 4.523244 6.980169 8.470350 8.129251 6.144500 20 H 2.273678 4.618854 6.142693 6.140874 4.636739 21 Cl 4.031181 5.556817 6.139892 5.445717 3.870274 22 Cl 5.337526 7.330366 7.809542 6.527004 4.159434 16 17 18 19 20 16 C 0.000000 17 H 1.092697 0.000000 18 H 1.089907 1.767243 0.000000 19 H 1.092386 1.767902 1.765079 0.000000 20 H 2.191434 2.537406 3.093985 2.548020 0.000000 21 Cl 4.133353 4.935681 4.531688 4.338141 2.800553 22 Cl 3.233728 4.261576 2.873683 3.498883 3.710111 21 22 21 Cl 0.000000 22 Cl 2.942594 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419801 -0.192477 0.133999 2 6 0 -1.246283 1.283959 0.316566 3 6 0 -0.331192 0.521063 -0.631062 4 1 0 -0.589480 0.636958 -1.679837 5 6 0 1.126091 0.290586 -0.392779 6 6 0 1.765406 -0.760243 -1.057566 7 6 0 3.123278 -0.991198 -0.880155 8 6 0 3.867311 -0.170835 -0.036586 9 6 0 3.242822 0.880441 0.623737 10 6 0 1.881422 1.108878 0.445516 11 1 0 1.408984 1.936375 0.961077 12 1 0 3.814618 1.527475 1.278412 13 1 0 4.926683 -0.350003 0.102786 14 1 0 3.601613 -1.813210 -1.399419 15 1 0 1.190666 -1.404154 -1.713915 16 6 0 -2.240269 2.305397 -0.180825 17 1 0 -1.753373 3.277474 -0.290302 18 1 0 -2.658646 2.024827 -1.147334 19 1 0 -3.067117 2.419226 0.523924 20 1 0 -0.804233 1.523023 1.277968 21 17 0 -0.985737 -1.264084 1.483377 22 17 0 -2.819112 -0.820117 -0.775049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2815566 0.4357537 0.4023773 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.4892760966 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.72D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273127/Gau-281399.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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) = -1307.61595903 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 400 NBasis= 400 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 400 NOA= 52 NOB= 52 NVA= 348 NVB= 348 **** Warning!!: The largest alpha MO coefficient is 0.14388003D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=3254455372. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.62D-14 1.45D-09 XBig12= 1.68D+02 6.20D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.62D-14 1.45D-09 XBig12= 3.16D+01 1.27D+00. 66 vectors produced by pass 2 Test12= 2.62D-14 1.45D-09 XBig12= 3.67D-01 6.44D-02. 66 vectors produced by pass 3 Test12= 2.62D-14 1.45D-09 XBig12= 1.54D-03 4.86D-03. 66 vectors produced by pass 4 Test12= 2.62D-14 1.45D-09 XBig12= 4.82D-06 2.94D-04. 63 vectors produced by pass 5 Test12= 2.62D-14 1.45D-09 XBig12= 9.00D-09 9.27D-06. 24 vectors produced by pass 6 Test12= 2.62D-14 1.45D-09 XBig12= 1.19D-11 4.29D-07. 3 vectors produced by pass 7 Test12= 2.62D-14 1.45D-09 XBig12= 1.55D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 4.47D-15 Solved reduced A of dimension 420 with 69 vectors. Isotropic polarizability for W= 0.000000 142.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55794-101.55572 -10.29812 -10.21002 -10.20973 Alpha occ. eigenvalues -- -10.19578 -10.18263 -10.18190 -10.18175 -10.18111 Alpha occ. eigenvalues -- -10.18060 -10.17984 -9.47223 -9.47000 -7.23705 Alpha occ. eigenvalues -- -7.23493 -7.22694 -7.22670 -7.22467 -7.22440 Alpha occ. eigenvalues -- -0.94165 -0.87048 -0.83645 -0.82750 -0.76950 Alpha occ. eigenvalues -- -0.75786 -0.72842 -0.64308 -0.61932 -0.58697 Alpha occ. eigenvalues -- -0.56975 -0.53497 -0.49560 -0.49166 -0.46621 Alpha occ. eigenvalues -- -0.46120 -0.43671 -0.43241 -0.42739 -0.41337 Alpha occ. eigenvalues -- -0.39999 -0.38321 -0.37322 -0.36879 -0.35722 Alpha occ. eigenvalues -- -0.35213 -0.32220 -0.30768 -0.30456 -0.28702 Alpha occ. eigenvalues -- -0.26543 -0.25452 Alpha virt. eigenvalues -- -0.03284 -0.02290 -0.01242 -0.00400 0.00031 Alpha virt. eigenvalues -- 0.01130 0.01868 0.02659 0.03136 0.03393 Alpha virt. eigenvalues -- 0.04465 0.05345 0.05692 0.05888 0.06259 Alpha virt. eigenvalues -- 0.07060 0.07613 0.08352 0.08670 0.09182 Alpha virt. eigenvalues -- 0.09391 0.09749 0.10545 0.11293 0.11589 Alpha virt. eigenvalues -- 0.11955 0.12261 0.12740 0.13351 0.13781 Alpha virt. eigenvalues -- 0.14464 0.14908 0.15106 0.15260 0.15899 Alpha virt. eigenvalues -- 0.16130 0.16598 0.17584 0.18034 0.18843 Alpha virt. eigenvalues -- 0.19210 0.19348 0.19779 0.20035 0.20477 Alpha virt. eigenvalues -- 0.20733 0.21437 0.21872 0.22168 0.22740 Alpha virt. eigenvalues -- 0.22830 0.23600 0.23687 0.23929 0.24546 Alpha virt. eigenvalues -- 0.24650 0.26027 0.26345 0.26700 0.27043 Alpha virt. eigenvalues -- 0.27682 0.28167 0.28227 0.29181 0.29591 Alpha virt. eigenvalues -- 0.30832 0.32039 0.32143 0.32523 0.34392 Alpha virt. eigenvalues -- 0.35146 0.37485 0.39483 0.40698 0.41983 Alpha virt. eigenvalues -- 0.42249 0.42811 0.43569 0.44184 0.45225 Alpha virt. eigenvalues -- 0.46049 0.47537 0.47903 0.48123 0.48739 Alpha virt. eigenvalues -- 0.49603 0.50206 0.50423 0.51350 0.51719 Alpha virt. eigenvalues -- 0.51922 0.52306 0.53075 0.53335 0.54084 Alpha virt. eigenvalues -- 0.55126 0.55328 0.56058 0.58598 0.59323 Alpha virt. eigenvalues -- 0.60315 0.61145 0.61861 0.62364 0.63232 Alpha virt. eigenvalues -- 0.63658 0.64085 0.64510 0.64645 0.65162 Alpha virt. eigenvalues -- 0.66329 0.67124 0.68065 0.69178 0.69465 Alpha virt. eigenvalues -- 0.70150 0.71805 0.72369 0.73107 0.73532 Alpha virt. eigenvalues -- 0.74639 0.75596 0.76027 0.76524 0.76636 Alpha virt. eigenvalues -- 0.77781 0.78904 0.79693 0.80590 0.81480 Alpha virt. eigenvalues -- 0.82267 0.82541 0.83268 0.83920 0.85101 Alpha virt. eigenvalues -- 0.85523 0.86535 0.88183 0.89198 0.93377 Alpha virt. eigenvalues -- 0.93500 0.95952 0.97350 1.00280 1.01466 Alpha virt. eigenvalues -- 1.02962 1.03914 1.04982 1.07818 1.08476 Alpha virt. eigenvalues -- 1.11990 1.12540 1.14553 1.16295 1.17130 Alpha virt. eigenvalues -- 1.18633 1.20687 1.21576 1.22417 1.25159 Alpha virt. eigenvalues -- 1.26638 1.27365 1.28649 1.29342 1.29848 Alpha virt. eigenvalues -- 1.31447 1.32311 1.33728 1.34059 1.34415 Alpha virt. eigenvalues -- 1.35923 1.36468 1.38039 1.40027 1.41742 Alpha virt. eigenvalues -- 1.43048 1.45480 1.48059 1.48487 1.50080 Alpha virt. eigenvalues -- 1.51573 1.51979 1.53720 1.55997 1.56782 Alpha virt. eigenvalues -- 1.60555 1.61051 1.63059 1.65269 1.68255 Alpha virt. eigenvalues -- 1.70161 1.76568 1.78009 1.78917 1.80715 Alpha virt. eigenvalues -- 1.84213 1.91574 1.93077 1.94488 1.96230 Alpha virt. eigenvalues -- 1.99564 2.09393 2.15017 2.17418 2.18801 Alpha virt. eigenvalues -- 2.20287 2.22811 2.23597 2.26684 2.30219 Alpha virt. eigenvalues -- 2.32232 2.32958 2.33853 2.34906 2.35482 Alpha virt. eigenvalues -- 2.36177 2.37658 2.38394 2.40362 2.41592 Alpha virt. eigenvalues -- 2.44823 2.47360 2.48621 2.49388 2.50974 Alpha virt. eigenvalues -- 2.52098 2.55217 2.56760 2.57328 2.58556 Alpha virt. eigenvalues -- 2.61012 2.65289 2.66306 2.66491 2.67329 Alpha virt. eigenvalues -- 2.69296 2.71618 2.73364 2.74051 2.74475 Alpha virt. eigenvalues -- 2.76214 2.76956 2.77197 2.83528 2.84111 Alpha virt. eigenvalues -- 2.85220 2.86746 2.87180 2.89055 2.90652 Alpha virt. eigenvalues -- 2.95120 2.95955 2.97676 3.00842 3.04625 Alpha virt. eigenvalues -- 3.07604 3.10266 3.12308 3.14059 3.15087 Alpha virt. eigenvalues -- 3.17304 3.17928 3.21594 3.23081 3.25318 Alpha virt. eigenvalues -- 3.28477 3.29588 3.30026 3.30474 3.30639 Alpha virt. eigenvalues -- 3.32241 3.32991 3.34863 3.38021 3.40858 Alpha virt. eigenvalues -- 3.41863 3.42147 3.42921 3.45429 3.47805 Alpha virt. eigenvalues -- 3.48921 3.49074 3.52004 3.54119 3.54539 Alpha virt. eigenvalues -- 3.56512 3.57825 3.59431 3.60285 3.61040 Alpha virt. eigenvalues -- 3.63458 3.64134 3.64519 3.67633 3.69787 Alpha virt. eigenvalues -- 3.71387 3.73559 3.75443 3.75677 3.75799 Alpha virt. eigenvalues -- 3.77033 3.78706 3.82629 3.83878 3.85903 Alpha virt. eigenvalues -- 3.87824 3.90368 3.92958 3.93306 3.95375 Alpha virt. eigenvalues -- 3.95682 3.97674 3.98935 4.07305 4.11419 Alpha virt. eigenvalues -- 4.16939 4.21729 4.25070 4.29055 4.40079 Alpha virt. eigenvalues -- 4.45885 4.53543 4.59068 4.67259 4.79160 Alpha virt. eigenvalues -- 4.82857 5.02226 5.29866 9.82707 9.89172 Alpha virt. eigenvalues -- 23.65265 23.68714 23.83880 23.99193 24.00426 Alpha virt. eigenvalues -- 24.03052 24.09399 24.10394 24.11835 24.22074 Alpha virt. eigenvalues -- 25.99306 26.04471 26.06088 26.30412 27.50746 Alpha virt. eigenvalues -- 27.62783 215.83511 215.90520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.172520 -1.470323 -5.678944 0.070689 2.406844 1.952709 2 C -1.470323 10.200449 -5.791375 -0.026366 4.622483 0.977047 3 C -5.678944 -5.791375 29.041986 0.178066 -17.254146 -5.728482 4 H 0.070689 -0.026366 0.178066 0.575315 0.066298 0.126496 5 C 2.406844 4.622483 -17.254146 0.066298 26.409376 2.564059 6 C 1.952709 0.977047 -5.728482 0.126496 2.564059 12.087045 7 C 0.489495 0.330526 -2.953838 0.046638 2.003539 -0.512915 8 C -0.096532 -0.086065 0.625627 -0.001693 -2.060414 0.433812 9 C -0.311418 -0.476019 1.251430 -0.014969 -0.759627 -2.288359 10 C -2.511281 -2.420738 12.236378 -0.151149 -12.424222 -3.791840 11 H 0.020090 0.008583 -0.094585 0.000467 0.057898 0.029552 12 H -0.001149 -0.000404 0.004751 0.000020 0.021896 -0.000250 13 H 0.000266 -0.000112 -0.000205 -0.000002 -0.001692 0.025878 14 H -0.000297 -0.000434 0.001982 -0.000013 0.024944 -0.053118 15 H 0.007262 -0.001912 0.003383 0.002400 -0.108839 0.490839 16 C 0.144412 0.429448 -0.820402 0.019928 0.344745 0.188786 17 H 0.021708 -0.013086 -0.063044 0.001147 0.002930 -0.005605 18 H 0.002205 -0.072326 0.027440 0.002848 0.005536 0.002918 19 H -0.044783 -0.040129 0.076206 -0.000578 -0.033701 -0.003352 20 H -0.006813 0.269891 0.167767 0.003898 -0.173000 -0.023099 21 Cl -0.400614 -0.049695 1.182602 0.007275 -1.823777 0.043648 22 Cl -0.680074 0.041642 0.193178 -0.009865 0.380898 -0.037806 7 8 9 10 11 12 1 C 0.489495 -0.096532 -0.311418 -2.511281 0.020090 -0.001149 2 C 0.330526 -0.086065 -0.476019 -2.420738 0.008583 -0.000404 3 C -2.953838 0.625627 1.251430 12.236378 -0.094585 0.004751 4 H 0.046638 -0.001693 -0.014969 -0.151149 0.000467 0.000020 5 C 2.003539 -2.060414 -0.759627 -12.424222 0.057898 0.021896 6 C -0.512915 0.433812 -2.288359 -3.791840 0.029552 -0.000250 7 C 8.859445 -0.134317 1.141717 -3.336689 0.002691 0.017033 8 C -0.134317 5.933328 -0.146269 1.234412 0.015201 -0.062785 9 C 1.141717 -0.146269 8.316504 -0.571616 -0.085988 0.406779 10 C -3.336689 1.234412 -0.571616 17.498717 0.371375 -0.049905 11 H 0.002691 0.015201 -0.085988 0.371375 0.598761 -0.006399 12 H 0.017033 -0.062785 0.406779 -0.049905 -0.006399 0.591096 13 H -0.072114 0.428607 -0.070270 0.026163 -0.000453 -0.005703 14 H 0.421811 -0.074040 0.024344 -0.009577 0.000116 -0.000435 15 H -0.081157 0.032842 -0.013853 0.008940 -0.000436 0.000099 16 C 0.010758 -0.004708 -0.084797 -0.332354 0.003796 0.000113 17 H -0.001450 0.000571 -0.000103 0.008370 0.000020 0.000001 18 H 0.000345 0.000065 -0.000159 0.002716 -0.000034 0.000000 19 H -0.000120 0.000026 0.000135 0.011428 0.000071 -0.000000 20 H -0.002181 0.001510 0.021416 0.092248 0.001192 0.000072 21 Cl -0.104649 0.060118 -0.109568 0.956970 -0.002389 0.000275 22 Cl 0.118296 -0.021387 0.072998 -0.136746 -0.000870 -0.000039 13 14 15 16 17 18 1 C 0.000266 -0.000297 0.007262 0.144412 0.021708 0.002205 2 C -0.000112 -0.000434 -0.001912 0.429448 -0.013086 -0.072326 3 C -0.000205 0.001982 0.003383 -0.820402 -0.063044 0.027440 4 H -0.000002 -0.000013 0.002400 0.019928 0.001147 0.002848 5 C -0.001692 0.024944 -0.108839 0.344745 0.002930 0.005536 6 C 0.025878 -0.053118 0.490839 0.188786 -0.005605 0.002918 7 C -0.072114 0.421811 -0.081157 0.010758 -0.001450 0.000345 8 C 0.428607 -0.074040 0.032842 -0.004708 0.000571 0.000065 9 C -0.070270 0.024344 -0.013853 -0.084797 -0.000103 -0.000159 10 C 0.026163 -0.009577 0.008940 -0.332354 0.008370 0.002716 11 H -0.000453 0.000116 -0.000436 0.003796 0.000020 -0.000034 12 H -0.005703 -0.000435 0.000099 0.000113 0.000001 0.000000 13 H 0.590668 -0.005576 -0.000414 -0.000011 -0.000000 0.000000 14 H -0.005576 0.589763 -0.006122 -0.000007 -0.000000 0.000000 15 H -0.000414 -0.006122 0.576021 0.000357 -0.000001 0.000011 16 C -0.000011 -0.000007 0.000357 5.616626 0.431006 0.390817 17 H -0.000000 -0.000000 -0.000001 0.431006 0.553903 -0.028289 18 H 0.000000 0.000000 0.000011 0.390817 -0.028289 0.544475 19 H -0.000000 0.000000 -0.000002 0.389030 -0.032167 -0.027898 20 H -0.000001 0.000000 0.000093 -0.041541 -0.005305 0.007638 21 Cl -0.000142 0.000257 0.000087 0.073449 -0.000879 0.000704 22 Cl 0.000019 -0.000083 -0.000544 -0.266309 -0.004640 0.004791 19 20 21 22 1 C -0.044783 -0.006813 -0.400614 -0.680074 2 C -0.040129 0.269891 -0.049695 0.041642 3 C 0.076206 0.167767 1.182602 0.193178 4 H -0.000578 0.003898 0.007275 -0.009865 5 C -0.033701 -0.173000 -1.823777 0.380898 6 C -0.003352 -0.023099 0.043648 -0.037806 7 C -0.000120 -0.002181 -0.104649 0.118296 8 C 0.000026 0.001510 0.060118 -0.021387 9 C 0.000135 0.021416 -0.109568 0.072998 10 C 0.011428 0.092248 0.956970 -0.136746 11 H 0.000071 0.001192 -0.002389 -0.000870 12 H -0.000000 0.000072 0.000275 -0.000039 13 H -0.000000 -0.000001 -0.000142 0.000019 14 H 0.000000 0.000000 0.000257 -0.000083 15 H -0.000002 0.000093 0.000087 -0.000544 16 C 0.389030 -0.041541 0.073449 -0.266309 17 H -0.032167 -0.005305 -0.000879 -0.004640 18 H -0.027898 0.007638 0.000704 0.004791 19 H 0.552171 -0.003692 0.003383 0.015334 20 H -0.003692 0.579725 -0.004442 0.016770 21 Cl 0.003383 -0.004442 17.993323 -0.567688 22 Cl 0.015334 0.016770 -0.567688 17.962776 Mulliken charges: 1 1 C 0.914028 2 C -0.431085 3 C -0.605776 4 H 0.103150 5 C 1.727973 6 C -0.477963 7 C -0.242866 8 C -0.077911 9 C -0.302308 10 C -0.711599 11 H 0.081341 12 H 0.084937 13 H 0.085094 14 H 0.086484 15 H 0.090944 16 C -0.493141 17 H 0.134911 18 H 0.136196 19 H 0.138638 20 H 0.097852 21 Cl -0.258250 22 Cl -0.080650 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.914028 2 C -0.333233 3 C -0.502626 5 C 1.727973 6 C -0.387019 7 C -0.156382 8 C 0.007183 9 C -0.217371 10 C -0.630258 16 C -0.083396 21 Cl -0.258250 22 Cl -0.080650 APT charges: 1 1 C 0.649327 2 C -0.001015 3 C -0.022098 4 H -0.014165 5 C 0.074206 6 C -0.071578 7 C -0.019014 8 C -0.045670 9 C -0.008563 10 C -0.082506 11 H 0.039586 12 H 0.025955 13 H 0.031963 14 H 0.026772 15 H 0.041100 16 C 0.067297 17 H -0.012854 18 H 0.008714 19 H -0.017149 20 H 0.005964 21 Cl -0.320016 22 Cl -0.356256 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.649327 2 C 0.004950 3 C -0.036264 5 C 0.074206 6 C -0.030478 7 C 0.007758 8 C -0.013707 9 C 0.017392 10 C -0.042920 16 C 0.046008 21 Cl -0.320016 22 Cl -0.356256 Electronic spatial extent (au): = 2894.2121 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2148 Y= 2.0362 Z= -0.4690 Tot= 2.4169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.5154 YY= -83.2326 ZZ= -85.3659 XY= -4.8467 XZ= 1.4839 YZ= 4.1183 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5225 YY= 0.8053 ZZ= -1.3279 XY= -4.8467 XZ= 1.4839 YZ= 4.1183 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.2376 YYY= -3.0066 ZZZ= 2.3743 XYY= -5.8180 XXY= -1.7118 XXZ= 5.5286 XZZ= -8.8244 YZZ= -3.2063 YYZ= 2.6990 XYZ= 8.2984 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2588.3318 YYYY= -758.5193 ZZZZ= -471.7097 XXXY= -21.3387 XXXZ= 37.6144 YYYX= 1.3662 YYYZ= 6.2478 ZZZX= 12.7468 ZZZY= -3.5998 XXYY= -571.6869 XXZZ= -542.0948 YYZZ= -193.1183 XXYZ= 37.2975 YYXZ= 1.1734 ZZXY= 0.1244 N-N= 8.554892760966D+02 E-N=-4.796343677803D+03 KE= 1.303701188324D+03 Exact polarizability: 177.377 -4.831 132.071 8.450 10.637 116.554 Approx polarizability: 246.519 -4.254 211.311 18.841 25.664 197.043 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.2238 -3.5372 -2.9541 -0.0012 0.0016 0.0022 Low frequencies --- 11.5859 69.3385 95.7441 Diagonal vibrational polarizability: 9.6523870 4.4374511 31.9005789 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 10.7274 69.3383 95.7440 Red. masses -- 4.0895 7.1380 7.6357 Frc consts -- 0.0003 0.0202 0.0412 IR Inten -- 0.1119 0.6383 0.3026 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.05 0.06 -0.05 0.00 0.04 0.04 2 6 0.01 -0.02 0.06 -0.05 0.06 -0.02 -0.11 0.05 0.11 3 6 -0.00 0.02 0.02 -0.04 0.14 -0.08 0.00 0.13 0.14 4 1 -0.00 0.07 0.02 -0.07 0.16 -0.08 0.02 0.15 0.14 5 6 -0.00 0.01 0.01 -0.05 0.11 -0.08 -0.01 0.08 0.10 6 6 -0.04 -0.13 0.19 -0.11 0.04 -0.03 -0.14 0.03 0.05 7 6 -0.04 -0.12 0.19 -0.15 -0.12 0.11 -0.14 -0.07 -0.08 8 6 0.00 0.03 0.01 -0.14 -0.21 0.18 -0.01 -0.11 -0.16 9 6 0.04 0.16 -0.16 -0.08 -0.12 0.10 0.12 -0.07 -0.10 10 6 0.04 0.15 -0.16 -0.03 0.04 -0.03 0.11 0.03 0.03 11 1 0.07 0.25 -0.30 0.01 0.09 -0.07 0.21 0.06 0.08 12 1 0.08 0.27 -0.30 -0.06 -0.18 0.16 0.23 -0.11 -0.16 13 1 0.00 0.03 0.01 -0.18 -0.34 0.30 -0.01 -0.17 -0.26 14 1 -0.07 -0.22 0.33 -0.20 -0.18 0.16 -0.25 -0.10 -0.12 15 1 -0.08 -0.24 0.33 -0.12 0.09 -0.06 -0.25 0.07 0.11 16 6 0.01 0.01 0.13 -0.16 -0.01 0.04 -0.15 -0.01 0.07 17 1 0.01 0.01 0.17 -0.25 0.03 0.04 -0.22 0.04 0.15 18 1 0.00 0.06 0.11 -0.18 -0.03 0.05 -0.05 -0.01 0.03 19 1 0.02 -0.03 0.14 -0.14 -0.11 0.08 -0.21 -0.11 0.01 20 1 0.03 -0.07 0.07 -0.02 0.09 -0.04 -0.20 0.03 0.15 21 17 0.00 -0.08 -0.07 0.26 0.06 -0.11 -0.08 0.09 0.11 22 17 -0.01 0.05 -0.04 0.04 -0.05 0.05 0.21 -0.12 -0.18 4 5 6 A A A Frequencies -- 158.3465 172.1237 201.1827 Red. masses -- 1.9034 2.2993 2.0164 Frc consts -- 0.0281 0.0401 0.0481 IR Inten -- 0.0453 0.3379 0.3956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 0.03 -0.02 -0.02 -0.04 0.00 -0.02 2 6 0.04 -0.01 0.00 0.04 -0.03 -0.03 0.01 -0.00 0.02 3 6 -0.02 -0.02 -0.04 0.02 -0.03 -0.07 -0.02 -0.01 0.01 4 1 -0.07 -0.04 -0.03 -0.03 -0.07 -0.07 -0.02 0.04 0.01 5 6 -0.02 0.00 -0.07 0.03 0.00 -0.11 -0.04 -0.05 0.01 6 6 0.01 0.01 -0.06 0.07 0.01 -0.09 -0.03 -0.04 0.02 7 6 -0.00 0.00 0.01 0.06 -0.01 0.01 -0.02 0.01 -0.00 8 6 -0.04 -0.01 0.05 0.01 -0.03 0.08 -0.03 0.05 -0.02 9 6 -0.06 0.01 0.01 -0.02 -0.00 0.01 -0.06 0.01 0.00 10 6 -0.05 0.02 -0.06 0.00 0.02 -0.09 -0.07 -0.04 0.02 11 1 -0.07 0.02 -0.09 -0.02 0.03 -0.13 -0.09 -0.06 0.02 12 1 -0.09 0.01 0.03 -0.05 -0.00 0.04 -0.07 0.03 -0.00 13 1 -0.05 -0.02 0.11 -0.01 -0.06 0.17 -0.02 0.09 -0.05 14 1 0.02 0.00 0.04 0.08 -0.02 0.05 0.01 0.02 -0.01 15 1 0.04 0.01 -0.08 0.11 0.01 -0.12 -0.02 -0.06 0.03 16 6 0.09 0.09 0.12 -0.08 -0.07 0.14 0.14 0.13 0.04 17 1 0.27 -0.04 -0.28 -0.28 0.08 0.57 0.17 0.17 0.53 18 1 -0.33 -0.04 0.34 0.14 0.19 -0.03 0.48 0.46 -0.20 19 1 0.37 0.44 0.40 -0.23 -0.51 0.04 -0.10 -0.11 -0.21 20 1 0.11 -0.07 -0.02 0.10 -0.05 -0.05 -0.00 -0.08 0.05 21 17 -0.03 0.02 0.03 -0.06 0.04 0.06 0.04 0.04 -0.01 22 17 0.04 -0.06 -0.03 0.01 0.03 -0.01 0.00 -0.07 -0.02 7 8 9 A A A Frequencies -- 219.8722 244.0934 296.5169 Red. masses -- 4.2201 8.7570 7.6172 Frc consts -- 0.1202 0.3074 0.3946 IR Inten -- 0.3522 0.2883 0.4574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.04 0.06 -0.04 0.18 0.10 0.16 0.02 2 6 -0.00 -0.01 -0.04 0.05 -0.02 0.04 0.12 0.19 -0.14 3 6 -0.01 -0.06 -0.04 -0.05 -0.10 0.04 0.03 0.05 -0.12 4 1 0.06 -0.07 -0.06 -0.15 -0.24 0.05 0.04 -0.13 -0.14 5 6 -0.03 -0.16 0.07 -0.10 -0.05 -0.06 -0.03 -0.06 -0.01 6 6 0.01 -0.16 0.10 -0.11 -0.03 -0.07 -0.04 -0.12 0.07 7 6 0.05 -0.01 0.01 -0.12 0.01 -0.03 -0.02 -0.01 0.01 8 6 0.04 0.11 -0.10 -0.19 0.04 0.01 -0.03 0.10 -0.09 9 6 -0.04 -0.01 0.01 -0.21 0.04 -0.01 -0.09 -0.01 0.03 10 6 -0.07 -0.15 0.10 -0.19 0.00 -0.06 -0.10 -0.09 0.07 11 1 -0.12 -0.20 0.13 -0.25 -0.01 -0.10 -0.13 -0.13 0.08 12 1 -0.07 0.04 -0.01 -0.23 0.05 -0.01 -0.11 -0.00 0.04 13 1 0.09 0.26 -0.23 -0.19 0.06 0.05 0.01 0.23 -0.21 14 1 0.10 0.03 -0.02 -0.06 0.03 -0.00 0.02 0.01 0.01 15 1 0.04 -0.22 0.15 -0.10 -0.03 -0.08 -0.04 -0.17 0.12 16 6 -0.14 -0.07 0.13 0.08 -0.09 -0.16 -0.10 0.09 0.02 17 1 -0.21 -0.05 -0.07 0.07 -0.09 -0.14 -0.31 0.20 0.10 18 1 -0.42 -0.15 0.28 0.27 -0.17 -0.21 -0.14 0.11 0.03 19 1 0.07 -0.06 0.38 -0.06 -0.06 -0.32 -0.05 -0.17 0.12 20 1 0.04 -0.03 -0.06 0.12 0.13 -0.03 0.26 0.28 -0.23 21 17 0.10 0.12 0.00 0.10 -0.13 0.16 -0.15 -0.08 -0.13 22 17 -0.02 0.07 -0.08 0.18 0.22 -0.09 0.22 -0.03 0.18 10 11 12 A A A Frequencies -- 362.4372 379.5878 413.8800 Red. masses -- 4.5806 3.8351 2.8611 Frc consts -- 0.3545 0.3256 0.2888 IR Inten -- 1.3944 1.2770 0.0154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.12 0.12 -0.05 0.00 0.06 -0.00 0.00 -0.00 2 6 -0.15 0.13 0.17 -0.09 0.08 -0.22 0.00 -0.00 0.00 3 6 -0.08 0.04 0.16 -0.05 -0.09 -0.07 0.00 -0.00 0.00 4 1 -0.17 0.14 0.19 -0.01 -0.43 -0.12 0.01 -0.00 0.00 5 6 -0.01 -0.15 -0.07 -0.00 0.04 0.03 -0.00 -0.00 -0.00 6 6 0.13 -0.09 -0.10 0.02 0.05 0.04 0.04 0.12 -0.16 7 6 0.17 -0.00 0.00 0.02 -0.00 0.01 -0.04 -0.13 0.16 8 6 0.09 -0.02 0.09 0.07 -0.03 -0.01 -0.00 0.01 -0.00 9 6 -0.01 -0.00 -0.04 0.07 -0.02 -0.01 0.03 0.12 -0.16 10 6 -0.01 -0.10 -0.15 0.06 0.01 0.03 -0.05 -0.13 0.16 11 1 -0.06 -0.09 -0.22 0.12 0.03 0.07 -0.10 -0.28 0.35 12 1 -0.12 0.08 -0.03 0.09 -0.03 -0.02 0.08 0.28 -0.35 13 1 0.08 -0.00 0.21 0.07 -0.04 -0.03 0.00 0.02 -0.01 14 1 0.24 0.03 0.01 -0.03 -0.02 -0.01 -0.09 -0.27 0.35 15 1 0.27 -0.15 -0.17 0.02 0.06 0.03 0.09 0.27 -0.35 16 6 -0.12 0.11 -0.04 -0.12 0.23 0.00 0.00 -0.00 0.00 17 1 -0.11 0.10 -0.12 -0.05 0.22 0.20 -0.00 -0.00 0.00 18 1 -0.03 -0.01 -0.05 -0.24 0.49 -0.02 0.00 -0.00 0.00 19 1 -0.20 0.20 -0.14 -0.03 0.14 0.13 0.00 -0.01 0.00 20 1 -0.28 0.16 0.22 0.07 0.17 -0.31 -0.01 -0.00 0.01 21 17 0.02 -0.02 -0.04 0.06 -0.11 0.09 -0.00 0.00 -0.01 22 17 0.03 -0.01 -0.01 -0.03 0.00 -0.04 0.01 0.00 0.00 13 14 15 A A A Frequencies -- 465.8318 505.9293 554.5891 Red. masses -- 3.6877 4.7634 4.1804 Frc consts -- 0.4715 0.7184 0.7576 IR Inten -- 1.2131 9.7945 21.8031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.06 -0.01 0.17 0.13 -0.14 0.01 0.23 2 6 0.06 0.01 -0.06 0.30 0.25 0.02 0.04 -0.02 0.03 3 6 0.01 -0.19 0.07 0.05 0.06 0.03 -0.16 -0.21 0.02 4 1 0.14 -0.34 0.02 0.01 0.05 0.03 -0.33 -0.46 0.03 5 6 -0.04 -0.14 0.24 0.02 -0.01 -0.01 -0.06 0.14 -0.11 6 6 -0.01 0.05 -0.02 -0.02 -0.01 -0.02 0.01 0.10 0.05 7 6 -0.02 0.07 -0.10 -0.02 0.00 0.00 -0.00 -0.01 0.09 8 6 -0.08 -0.12 0.13 -0.03 0.02 -0.00 0.12 0.03 -0.08 9 6 0.02 0.08 -0.09 -0.01 0.02 0.01 0.03 -0.09 0.03 10 6 0.01 0.07 -0.00 -0.00 -0.00 0.01 0.02 0.02 -0.02 11 1 0.06 0.21 -0.18 -0.02 -0.00 -0.01 0.11 -0.05 0.18 12 1 0.11 0.20 -0.28 -0.01 0.02 0.01 -0.04 -0.21 0.21 13 1 -0.11 -0.23 0.24 -0.03 0.02 -0.01 0.12 0.03 -0.10 14 1 0.02 0.22 -0.30 0.00 0.01 0.02 -0.15 -0.17 0.21 15 1 -0.01 0.23 -0.20 -0.03 0.00 -0.02 0.01 -0.04 0.19 16 6 0.00 -0.02 0.02 0.04 -0.06 0.00 0.06 -0.08 0.02 17 1 -0.09 0.03 0.05 -0.40 0.14 -0.15 0.04 -0.07 0.01 18 1 -0.06 0.01 0.05 0.08 -0.37 0.08 0.14 -0.12 0.00 19 1 0.05 -0.13 0.10 0.02 -0.36 0.04 0.01 -0.09 -0.04 20 1 0.12 0.04 -0.10 0.39 0.33 -0.03 0.25 0.06 -0.09 21 17 -0.00 0.05 -0.08 0.02 -0.05 0.04 -0.01 0.07 -0.10 22 17 0.03 0.00 0.01 -0.13 -0.09 -0.10 0.03 0.00 -0.01 16 17 18 A A A Frequencies -- 624.0771 636.6040 710.3495 Red. masses -- 4.6350 6.2840 1.7024 Frc consts -- 1.0636 1.5005 0.5061 IR Inten -- 12.8821 0.5834 43.9987 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.07 -0.01 -0.03 0.02 0.01 -0.00 0.01 2 6 -0.04 0.00 -0.02 -0.01 -0.02 -0.03 0.00 0.00 -0.00 3 6 0.17 -0.15 0.19 0.01 -0.04 0.03 -0.00 -0.00 0.00 4 1 0.16 -0.29 0.18 -0.01 -0.12 0.02 -0.04 -0.01 0.01 5 6 0.23 0.02 -0.03 0.02 -0.11 -0.09 0.03 0.05 -0.07 6 6 0.05 -0.07 -0.13 -0.23 -0.12 -0.18 -0.01 -0.05 0.05 7 6 -0.01 -0.17 -0.05 -0.24 0.21 0.11 0.03 0.08 -0.11 8 6 -0.19 0.09 -0.11 -0.01 0.12 0.07 -0.02 -0.04 0.05 9 6 -0.06 0.05 0.11 0.26 0.15 0.20 0.03 0.09 -0.11 10 6 0.01 0.16 0.03 0.22 -0.18 -0.10 -0.01 -0.04 0.06 11 1 -0.19 0.00 0.09 0.05 -0.24 -0.15 -0.10 -0.30 0.40 12 1 0.05 -0.23 0.28 0.13 0.19 0.27 -0.03 -0.11 0.14 13 1 -0.20 0.09 -0.03 -0.04 -0.22 -0.18 -0.13 -0.36 0.46 14 1 0.10 -0.28 0.24 -0.09 0.22 0.24 -0.02 -0.11 0.14 15 1 -0.15 -0.08 0.06 -0.13 -0.22 -0.18 -0.11 -0.31 0.38 16 6 -0.07 0.08 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.06 0.08 0.04 0.02 -0.00 0.03 -0.00 0.00 0.00 18 1 -0.16 0.15 0.01 -0.05 0.06 -0.00 -0.00 0.00 -0.00 19 1 -0.00 0.05 0.07 0.02 -0.00 0.03 -0.00 0.00 0.00 20 1 -0.23 0.02 0.07 -0.01 -0.00 -0.04 -0.00 0.01 -0.00 21 17 -0.00 0.03 -0.04 -0.00 0.01 -0.01 -0.00 0.00 -0.00 22 17 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 20 21 A A A Frequencies -- 753.0274 781.0345 827.4125 Red. masses -- 2.0910 6.7591 2.4835 Frc consts -- 0.6986 2.4293 1.0018 IR Inten -- 22.1475 40.3354 21.2682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.12 0.49 -0.19 0.10 -0.14 -0.05 -0.07 2 6 0.04 0.03 -0.04 0.02 0.03 0.04 0.07 0.02 -0.11 3 6 0.01 -0.01 0.05 0.12 -0.03 0.16 0.06 -0.02 0.19 4 1 0.18 0.17 0.03 0.06 -0.33 0.15 0.07 0.14 0.20 5 6 -0.06 -0.09 0.12 -0.07 -0.00 0.01 0.03 0.09 -0.11 6 6 0.01 0.09 -0.05 -0.05 0.11 0.06 -0.02 0.01 0.04 7 6 -0.02 0.03 0.04 -0.07 0.13 0.09 -0.02 0.04 0.04 8 6 0.07 0.06 -0.09 0.14 -0.01 0.01 0.03 -0.05 0.07 9 6 -0.02 -0.04 -0.02 -0.10 -0.12 -0.12 -0.05 -0.04 -0.04 10 6 0.00 0.03 -0.10 -0.07 -0.11 -0.12 -0.03 -0.04 -0.03 11 1 -0.02 -0.09 0.07 -0.01 -0.11 -0.08 -0.06 -0.14 0.10 12 1 -0.18 -0.33 0.40 -0.33 -0.03 -0.02 -0.07 0.15 -0.21 13 1 -0.04 -0.25 0.32 0.13 -0.03 0.07 0.12 0.23 -0.27 14 1 -0.18 -0.30 0.40 -0.26 0.06 0.04 -0.02 0.21 -0.23 15 1 -0.00 -0.04 0.08 0.05 0.05 0.04 -0.02 -0.04 0.09 16 6 0.01 0.00 -0.01 -0.08 0.10 -0.03 0.04 0.00 -0.04 17 1 -0.12 0.07 -0.02 -0.01 0.07 0.02 -0.20 0.13 0.04 18 1 -0.05 -0.03 0.03 -0.11 0.18 -0.04 -0.21 0.08 0.05 19 1 0.06 -0.12 0.07 -0.06 0.16 -0.02 0.21 -0.29 0.22 20 1 -0.09 -0.08 0.05 0.00 0.23 0.00 -0.35 -0.15 0.12 21 17 0.01 -0.01 0.02 -0.03 0.04 -0.05 0.01 -0.01 0.00 22 17 0.02 0.01 0.01 -0.07 -0.02 -0.03 0.02 0.01 0.02 22 23 24 A A A Frequencies -- 846.3668 852.9298 919.8318 Red. masses -- 2.9284 1.2544 3.1530 Frc consts -- 1.2360 0.5377 1.5718 IR Inten -- 16.6414 0.2370 5.8514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.21 -0.01 0.00 -0.01 -0.01 0.29 -0.00 2 6 -0.06 -0.08 -0.16 0.00 0.00 0.00 -0.12 -0.03 0.04 3 6 0.05 0.24 0.05 0.01 -0.01 0.01 0.17 -0.08 -0.08 4 1 0.02 -0.03 0.03 0.01 -0.00 0.01 0.32 -0.24 -0.13 5 6 -0.01 -0.02 0.04 0.00 0.00 -0.00 0.06 -0.02 0.01 6 6 0.01 -0.02 -0.02 0.01 0.05 -0.06 0.00 0.07 -0.01 7 6 0.03 -0.01 -0.01 0.01 0.05 -0.05 -0.06 0.07 0.05 8 6 0.01 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.04 0.05 9 6 -0.03 -0.01 -0.01 -0.02 -0.05 0.05 -0.05 -0.05 -0.05 10 6 -0.01 -0.02 -0.02 -0.02 -0.05 0.06 -0.00 -0.00 -0.08 11 1 0.01 0.05 -0.11 0.09 0.30 -0.39 -0.10 -0.27 0.24 12 1 -0.07 -0.03 0.05 0.09 0.29 -0.38 -0.12 0.01 -0.06 13 1 -0.03 -0.05 0.17 0.01 0.00 -0.01 0.09 0.21 -0.29 14 1 0.03 -0.09 0.11 -0.11 -0.28 0.36 -0.13 0.09 -0.04 15 1 0.02 -0.00 -0.05 -0.11 -0.31 0.40 -0.08 -0.14 0.29 16 6 0.06 -0.13 -0.02 -0.00 0.00 -0.00 0.00 -0.08 0.04 17 1 0.36 -0.24 0.31 -0.02 0.01 -0.01 0.30 -0.22 0.10 18 1 -0.20 0.35 -0.04 -0.00 -0.01 0.00 0.08 0.03 -0.02 19 1 0.30 -0.11 0.26 -0.00 -0.01 0.00 -0.03 0.15 -0.03 20 1 -0.11 0.26 -0.22 -0.01 -0.02 0.01 -0.14 0.01 0.04 21 17 -0.00 0.01 -0.02 0.00 -0.00 0.00 0.01 -0.02 0.01 22 17 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 25 26 27 A A A Frequencies -- 933.5581 978.3750 999.0786 Red. masses -- 1.7044 1.3784 1.3113 Frc consts -- 0.8752 0.7774 0.7712 IR Inten -- 5.1915 0.0047 0.2549 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.01 -0.00 -0.01 -0.00 0.02 0.01 -0.00 2 6 0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 3 6 -0.08 0.05 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 4 1 -0.04 0.11 -0.00 0.01 -0.01 0.00 -0.01 0.06 0.00 5 6 -0.05 -0.05 0.07 -0.00 -0.00 0.00 -0.01 -0.00 0.00 6 6 0.02 0.04 -0.09 0.02 0.05 -0.07 0.01 0.02 -0.04 7 6 0.03 -0.04 -0.02 -0.02 -0.05 0.07 -0.02 -0.06 0.07 8 6 -0.03 -0.05 0.07 0.00 -0.01 0.01 0.02 0.06 -0.08 9 6 0.02 0.01 0.03 0.02 0.06 -0.08 -0.01 -0.04 0.06 10 6 0.03 0.08 -0.07 -0.02 -0.05 0.07 0.00 0.02 -0.02 11 1 -0.08 -0.31 0.46 0.08 0.28 -0.37 -0.04 -0.12 0.18 12 1 0.06 0.04 -0.02 -0.11 -0.32 0.42 0.10 0.28 -0.36 13 1 0.10 0.34 -0.41 0.02 0.04 -0.05 -0.11 -0.35 0.43 14 1 0.07 -0.03 0.01 0.10 0.29 -0.37 0.11 0.32 -0.41 15 1 -0.10 -0.34 0.38 -0.10 -0.29 0.37 -0.06 -0.18 0.22 16 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 17 1 0.00 0.01 0.00 -0.00 0.00 -0.00 0.03 -0.02 0.03 18 1 -0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.03 0.04 -0.01 19 1 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.03 -0.01 0.03 20 1 0.14 0.10 -0.09 0.02 -0.00 -0.01 -0.02 0.05 -0.00 21 17 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 17 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 1008.8052 1020.8017 1041.1561 Red. masses -- 1.7850 4.7489 2.0852 Frc consts -- 1.0703 2.9156 1.3318 IR Inten -- 11.1596 0.4444 1.6200 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.08 -0.03 0.01 0.02 -0.03 -0.08 -0.05 0.10 2 6 -0.02 0.06 0.04 -0.03 0.01 -0.03 0.09 -0.09 0.04 3 6 -0.08 -0.13 -0.02 0.02 0.04 0.03 0.05 -0.05 -0.06 4 1 -0.16 0.46 0.07 0.00 -0.44 -0.02 0.18 0.74 -0.01 5 6 -0.04 -0.01 -0.02 -0.00 0.01 0.01 0.06 -0.02 -0.01 6 6 -0.01 -0.01 -0.00 -0.18 -0.20 -0.21 -0.01 -0.04 -0.03 7 6 0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.03 0.09 0.06 8 6 0.04 -0.03 0.00 0.33 -0.05 0.05 0.01 -0.01 -0.00 9 6 0.04 0.04 0.02 -0.02 -0.02 -0.02 -0.04 -0.07 -0.06 10 6 -0.03 0.04 0.04 -0.15 0.24 0.14 -0.01 0.06 0.05 11 1 -0.04 0.10 -0.05 -0.12 0.24 0.20 0.10 0.09 0.09 12 1 0.06 -0.04 0.09 -0.05 0.02 -0.01 0.06 -0.14 -0.09 13 1 0.06 -0.03 -0.10 0.34 -0.02 0.07 0.00 -0.02 -0.03 14 1 -0.05 -0.07 0.02 -0.01 -0.01 0.01 0.04 0.11 0.11 15 1 0.01 0.02 -0.06 -0.17 -0.21 -0.23 0.07 -0.07 -0.07 16 6 0.04 -0.07 -0.06 0.03 -0.00 0.04 -0.10 0.04 -0.04 17 1 0.10 -0.06 0.25 -0.03 0.01 -0.09 0.07 -0.03 0.04 18 1 -0.29 0.31 -0.02 0.15 -0.18 0.04 -0.12 0.22 -0.09 19 1 0.29 -0.16 0.26 -0.07 -0.00 -0.07 -0.08 0.19 -0.04 20 1 -0.31 0.30 0.11 -0.04 -0.17 0.02 0.27 0.14 -0.09 21 17 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 22 17 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 31 32 33 A A A Frequencies -- 1053.3931 1070.9218 1106.4697 Red. masses -- 2.0869 1.6748 1.6176 Frc consts -- 1.3644 1.1317 1.1668 IR Inten -- 4.9447 22.1750 8.8846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.06 0.03 0.01 0.13 0.02 0.03 0.02 2 6 0.05 -0.06 0.01 -0.02 -0.07 0.00 -0.04 -0.04 0.02 3 6 0.06 -0.01 -0.04 0.04 0.03 -0.12 -0.00 -0.03 -0.04 4 1 0.14 0.27 -0.02 -0.16 0.02 -0.07 0.02 0.13 -0.02 5 6 0.01 -0.00 -0.00 -0.01 -0.05 0.01 -0.00 0.04 0.03 6 6 -0.04 0.06 0.04 0.03 0.02 0.01 -0.10 -0.01 -0.04 7 6 -0.00 -0.12 -0.09 -0.02 0.03 0.02 0.05 -0.05 -0.02 8 6 0.13 -0.02 0.02 -0.01 -0.02 -0.02 0.00 0.06 0.05 9 6 0.02 0.12 0.10 0.02 0.00 0.01 -0.05 -0.03 -0.04 10 6 -0.05 -0.04 -0.05 -0.02 0.04 0.01 0.10 -0.05 -0.01 11 1 -0.34 -0.14 -0.17 -0.12 -0.03 0.02 0.43 0.05 0.13 12 1 -0.28 0.32 0.16 0.11 -0.06 -0.01 -0.23 0.07 -0.00 13 1 0.14 -0.02 0.02 -0.02 -0.13 -0.11 0.02 0.41 0.33 14 1 -0.32 -0.21 -0.26 -0.06 0.03 -0.00 0.25 0.00 0.07 15 1 -0.32 0.24 0.11 0.11 -0.08 0.04 -0.40 0.18 0.03 16 6 -0.05 0.03 -0.01 0.06 0.08 -0.04 0.04 0.03 -0.03 17 1 0.00 0.01 -0.02 -0.37 0.28 -0.10 -0.19 0.14 -0.01 18 1 -0.02 0.05 -0.03 -0.11 -0.16 0.10 -0.10 -0.06 0.06 19 1 -0.07 0.10 -0.05 0.09 -0.32 0.08 0.08 -0.20 0.07 20 1 0.08 -0.05 -0.00 -0.43 -0.41 0.28 0.02 -0.04 -0.00 21 17 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 22 17 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 1141.3611 1163.1431 1184.0039 Red. masses -- 1.4764 1.8911 1.1411 Frc consts -- 1.1332 1.5074 0.9425 IR Inten -- 2.8624 14.5574 0.0027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.06 -0.00 0.07 -0.00 0.00 0.00 2 6 -0.15 -0.05 0.04 -0.08 0.06 -0.18 0.00 -0.00 0.00 3 6 0.01 0.00 0.03 -0.04 -0.07 0.03 0.00 -0.00 -0.00 4 1 0.19 0.09 -0.00 0.13 0.64 0.06 0.03 0.01 -0.01 5 6 0.04 0.00 -0.01 0.02 0.01 0.00 -0.01 0.01 0.00 6 6 0.03 -0.01 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 7 6 -0.03 0.02 0.01 0.00 0.01 0.01 -0.05 -0.01 -0.02 8 6 0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.06 0.05 9 6 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.05 -0.03 -0.01 10 6 -0.03 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 11 1 -0.14 -0.03 -0.05 -0.07 -0.01 -0.07 -0.14 -0.04 -0.07 12 1 -0.01 0.02 0.01 0.03 -0.03 -0.01 0.41 -0.26 -0.10 13 1 0.00 -0.12 -0.09 -0.00 0.00 -0.00 0.03 0.52 0.42 14 1 -0.11 -0.00 -0.04 0.04 0.02 0.03 -0.42 -0.12 -0.21 15 1 0.10 -0.04 -0.02 -0.04 0.03 0.00 0.16 -0.11 -0.04 16 6 0.09 0.04 -0.02 0.05 -0.01 0.13 0.00 0.00 -0.00 17 1 -0.27 0.21 -0.03 0.05 -0.05 -0.21 -0.00 0.00 0.00 18 1 -0.07 -0.19 0.12 0.39 -0.37 0.08 -0.00 0.00 0.00 19 1 0.11 -0.32 0.07 -0.20 0.06 -0.18 0.00 -0.00 0.00 20 1 0.51 0.39 -0.37 -0.21 -0.05 -0.10 0.01 0.00 -0.00 21 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 17 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 37 38 39 A A A Frequencies -- 1206.3898 1211.9885 1243.7844 Red. masses -- 1.1681 2.6328 1.6002 Frc consts -- 1.0016 2.2786 1.4585 IR Inten -- 1.2324 4.3829 10.7910 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.07 -0.17 0.00 -0.04 -0.09 0.03 2 6 0.00 -0.02 -0.02 -0.03 0.15 0.05 -0.00 0.06 0.05 3 6 0.01 -0.01 0.02 -0.04 0.02 -0.12 0.06 -0.02 -0.06 4 1 -0.00 0.08 0.03 -0.17 -0.15 -0.12 0.74 -0.09 -0.23 5 6 -0.04 0.01 -0.00 0.21 -0.08 0.02 -0.13 0.08 -0.01 6 6 0.04 -0.03 -0.01 0.02 0.00 0.00 -0.01 -0.02 -0.01 7 6 -0.04 -0.02 -0.03 -0.06 0.04 0.02 0.01 -0.03 -0.02 8 6 -0.01 0.00 -0.00 0.02 -0.01 0.00 -0.01 0.01 0.01 9 6 -0.03 0.03 0.02 -0.08 -0.01 -0.03 0.04 0.01 0.02 10 6 0.04 0.01 0.02 0.07 0.01 0.03 -0.03 -0.01 -0.02 11 1 0.46 0.14 0.21 0.02 -0.01 0.01 0.11 0.04 0.04 12 1 -0.37 0.25 0.10 -0.32 0.13 0.02 0.04 0.02 0.02 13 1 -0.01 -0.01 -0.01 0.02 0.08 0.06 -0.01 -0.05 -0.03 14 1 -0.38 -0.12 -0.19 -0.38 -0.05 -0.13 0.18 0.01 0.05 15 1 0.44 -0.28 -0.11 -0.11 0.08 0.06 0.17 -0.13 -0.07 16 6 -0.01 0.01 0.00 0.05 -0.04 0.03 0.02 -0.00 0.02 17 1 0.01 -0.00 -0.02 0.01 -0.01 0.02 -0.02 0.02 0.00 18 1 0.01 -0.01 -0.00 0.07 -0.04 0.03 0.04 -0.04 0.02 19 1 -0.02 0.01 -0.02 0.04 -0.01 0.03 0.01 -0.00 0.01 20 1 0.03 -0.11 -0.01 -0.42 0.51 0.15 -0.32 0.32 0.13 21 17 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 17 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1313.1941 1339.8441 1362.1869 Red. masses -- 2.9012 1.8656 1.3676 Frc consts -- 2.9477 1.9732 1.4951 IR Inten -- 0.2005 0.5601 1.2212 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 0.03 -0.01 0.03 0.01 -0.01 0.01 2 6 0.00 0.05 0.02 -0.03 0.07 0.01 -0.02 0.04 0.00 3 6 -0.15 -0.00 -0.02 -0.10 0.02 0.02 -0.02 0.01 0.01 4 1 0.27 0.02 -0.12 0.65 -0.03 -0.17 0.20 -0.01 -0.05 5 6 0.12 0.17 0.16 0.04 -0.06 -0.07 0.00 -0.06 -0.05 6 6 0.11 -0.09 -0.04 -0.08 0.04 0.02 0.08 -0.03 -0.00 7 6 -0.13 -0.02 -0.05 0.08 0.03 0.04 -0.01 0.01 0.01 8 6 0.00 0.08 0.06 -0.00 -0.08 -0.06 0.00 0.06 0.05 9 6 0.07 -0.09 -0.05 -0.08 0.05 0.01 0.01 0.01 0.01 10 6 -0.06 -0.05 -0.05 0.09 0.02 0.04 -0.09 -0.01 -0.03 11 1 -0.29 -0.11 -0.17 -0.16 -0.05 -0.08 0.47 0.15 0.23 12 1 -0.38 0.19 0.05 0.05 -0.04 -0.02 0.25 -0.15 -0.05 13 1 -0.01 -0.11 -0.09 0.01 0.11 0.09 -0.02 -0.23 -0.19 14 1 0.16 0.06 0.09 -0.11 -0.02 -0.05 -0.27 -0.06 -0.12 15 1 0.06 -0.05 -0.04 0.09 -0.06 -0.03 -0.44 0.31 0.12 16 6 -0.00 -0.03 -0.05 -0.00 -0.02 -0.04 -0.00 -0.01 -0.01 17 1 0.02 -0.02 0.11 0.05 -0.03 0.13 0.03 -0.02 0.05 18 1 -0.09 0.10 -0.04 -0.05 0.04 -0.04 0.00 -0.01 -0.01 19 1 0.11 0.00 0.08 0.13 -0.02 0.11 0.05 -0.01 0.05 20 1 0.16 -0.53 0.09 0.22 -0.53 0.05 0.08 -0.20 0.02 21 17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 43 44 45 A A A Frequencies -- 1420.5111 1435.5729 1483.7983 Red. masses -- 1.2430 2.3588 2.1235 Frc consts -- 1.4778 2.8641 2.7546 IR Inten -- 1.8288 1.2716 5.2119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.05 -0.10 0.02 0.01 0.01 0.00 2 6 0.02 -0.02 0.01 -0.12 0.20 0.02 0.00 -0.02 -0.00 3 6 -0.01 -0.00 0.00 0.20 -0.03 -0.05 -0.03 0.02 0.03 4 1 -0.01 -0.01 -0.00 -0.45 0.18 0.13 0.18 -0.04 -0.03 5 6 0.00 0.00 0.00 -0.05 -0.01 0.00 0.01 -0.12 -0.10 6 6 0.00 -0.00 0.00 -0.02 0.03 0.01 0.08 0.03 0.05 7 6 -0.01 -0.00 -0.00 -0.03 -0.02 -0.02 -0.14 0.02 -0.02 8 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 -0.09 -0.07 9 6 0.00 -0.00 -0.00 0.03 0.00 0.01 0.14 -0.02 0.02 10 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.09 0.06 0.02 11 1 -0.01 0.00 -0.01 0.04 0.01 0.04 0.12 0.13 0.13 12 1 -0.02 0.01 0.01 -0.01 0.03 0.02 -0.29 0.27 0.13 13 1 0.00 0.02 0.01 0.02 0.09 0.08 0.03 0.49 0.39 14 1 0.02 0.01 0.01 0.18 0.04 0.08 0.33 0.17 0.22 15 1 0.00 -0.00 0.00 0.12 -0.07 -0.01 -0.08 0.15 0.10 16 6 -0.09 0.10 -0.04 0.00 -0.05 -0.04 0.00 0.00 0.01 17 1 0.53 -0.20 0.15 0.06 -0.04 0.26 -0.00 -0.01 -0.12 18 1 0.27 -0.49 -0.01 0.04 -0.09 -0.03 -0.01 0.09 -0.01 19 1 0.16 -0.43 0.32 0.18 0.08 0.16 -0.03 -0.06 -0.02 20 1 -0.03 0.07 0.01 0.41 -0.47 -0.06 -0.01 0.00 -0.00 21 17 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 46 47 48 A A A Frequencies -- 1492.2432 1499.7923 1534.6910 Red. masses -- 1.0477 1.0662 2.2374 Frc consts -- 1.3746 1.4130 3.1048 IR Inten -- 5.5488 11.2369 15.2582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.01 0.02 -0.00 0.00 0.01 0.00 2 6 0.02 -0.00 -0.02 0.01 -0.04 -0.02 0.01 -0.02 -0.00 3 6 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.05 0.01 -0.00 4 1 0.02 -0.01 -0.00 0.02 -0.01 -0.00 0.00 -0.01 -0.02 5 6 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.14 -0.02 0.02 6 6 0.00 0.00 0.00 0.01 -0.00 0.00 -0.06 0.09 0.05 7 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.12 -0.07 -0.09 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.10 -0.00 0.02 9 6 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.11 0.10 0.05 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 -0.06 -0.07 11 1 0.01 0.01 0.00 -0.00 0.00 0.00 0.40 0.06 0.14 12 1 -0.02 0.01 0.01 -0.02 0.02 0.01 0.42 -0.24 -0.08 13 1 0.00 0.02 0.02 -0.00 0.02 0.02 0.12 -0.05 -0.01 14 1 0.01 0.01 0.01 -0.00 0.00 0.00 0.44 0.08 0.18 15 1 -0.01 0.01 0.01 -0.02 0.02 0.01 0.41 -0.21 -0.05 16 6 0.04 0.01 -0.03 -0.03 -0.02 -0.03 -0.00 0.00 -0.00 17 1 0.09 0.04 0.58 -0.37 0.20 0.32 -0.02 0.01 0.00 18 1 -0.43 -0.43 0.30 0.40 -0.23 -0.13 0.01 -0.01 -0.00 19 1 -0.22 0.20 -0.32 0.32 0.52 0.30 0.01 0.02 0.01 20 1 -0.04 0.02 0.00 -0.07 0.10 -0.02 -0.04 0.02 0.01 21 17 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 17 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 49 50 51 A A A Frequencies -- 1620.6865 1643.1576 3032.9976 Red. masses -- 5.2568 5.3790 1.0363 Frc consts -- 8.1352 8.5567 5.6169 IR Inten -- 0.9960 8.5789 27.9453 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 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.02 0.02 0.03 -0.01 0.01 -0.00 0.00 -0.00 4 1 0.11 -0.02 -0.01 0.05 0.01 0.01 0.00 -0.00 0.01 5 6 -0.02 -0.21 -0.18 -0.21 0.01 -0.05 -0.00 -0.00 -0.00 6 6 -0.10 0.16 0.10 0.28 -0.10 -0.01 0.00 -0.00 0.00 7 6 -0.05 -0.14 -0.13 -0.27 -0.01 -0.08 0.00 -0.00 -0.00 8 6 0.00 0.28 0.22 0.13 -0.01 0.03 0.00 0.00 0.00 9 6 0.08 -0.18 -0.12 -0.25 0.09 0.00 0.00 0.00 0.00 10 6 0.10 0.13 0.13 0.29 0.03 0.10 0.00 -0.00 -0.00 11 1 -0.32 0.02 -0.06 -0.34 -0.15 -0.20 -0.00 0.00 0.00 12 1 -0.28 0.03 -0.05 0.21 -0.21 -0.11 -0.00 -0.00 -0.00 13 1 -0.04 -0.40 -0.32 0.15 -0.03 0.01 -0.00 0.00 -0.00 14 1 0.19 -0.09 -0.02 0.26 0.14 0.18 -0.00 0.00 0.00 15 1 0.30 -0.09 0.01 -0.29 0.27 0.14 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.04 0.00 17 1 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.30 0.57 -0.07 18 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.16 -0.12 -0.39 19 1 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.47 0.05 0.40 20 1 0.03 -0.01 -0.02 0.01 0.00 -0.01 -0.00 -0.00 -0.01 21 17 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 17 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 3087.5143 3109.8856 3121.1943 Red. masses -- 1.1018 1.0991 1.0868 Frc consts -- 6.1884 6.2631 6.2380 IR Inten -- 16.3238 8.5258 1.3119 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 0.01 0.00 0.02 0.01 0.00 0.02 3 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 -0.08 4 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.23 -0.10 0.94 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 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.01 0.01 12 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 16 6 -0.07 -0.05 0.04 -0.02 -0.04 -0.08 0.00 0.00 0.00 17 1 0.31 0.62 -0.06 0.12 0.23 -0.04 -0.01 -0.02 0.00 18 1 0.00 0.00 0.05 0.33 0.23 0.77 -0.02 -0.01 -0.04 19 1 0.53 -0.08 -0.46 -0.25 0.02 0.20 0.02 -0.00 -0.02 20 1 -0.00 -0.00 -0.01 -0.10 -0.06 -0.23 -0.09 -0.04 -0.18 21 17 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 17 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 3143.8368 3158.5962 3163.7259 Red. masses -- 1.0872 1.0857 1.0871 Frc consts -- 6.3313 6.3820 6.4110 IR Inten -- 5.0267 3.2951 0.0528 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 -0.03 -0.02 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 1 0.05 -0.02 0.21 -0.01 0.00 -0.02 0.01 -0.00 0.02 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 0.03 0.03 0.03 -0.02 -0.03 -0.03 7 6 -0.00 -0.00 -0.00 0.02 -0.03 -0.02 -0.01 0.01 0.01 8 6 0.00 0.00 0.00 -0.03 0.01 -0.00 -0.02 0.00 -0.00 9 6 -0.00 -0.00 -0.00 0.02 0.02 0.02 0.03 0.03 0.03 10 6 -0.00 0.01 0.00 0.01 -0.01 -0.01 0.02 -0.03 -0.02 11 1 0.04 -0.07 -0.04 -0.09 0.16 0.10 -0.21 0.36 0.23 12 1 0.02 0.02 0.02 -0.20 -0.22 -0.22 -0.31 -0.35 -0.36 13 1 -0.00 0.00 -0.00 0.40 -0.07 0.05 0.26 -0.04 0.04 14 1 -0.00 0.00 0.00 -0.23 0.40 0.26 0.08 -0.15 -0.09 15 1 -0.01 -0.01 -0.01 -0.31 -0.36 -0.36 0.29 0.33 0.33 16 6 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.03 0.07 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 0.09 0.05 0.19 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.07 0.01 0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.38 0.21 0.83 0.01 0.01 0.02 0.03 0.02 0.06 21 17 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 22 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3172.4238 3179.6557 3188.4811 Red. masses -- 1.0905 1.0936 1.0975 Frc consts -- 6.4661 6.5143 6.5740 IR Inten -- 10.0675 25.3607 11.8500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 1 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 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 -0.02 -0.02 -0.02 -0.02 -0.01 -0.02 0.01 0.01 0.01 7 6 0.02 -0.02 -0.01 0.02 -0.04 -0.02 -0.02 0.03 0.02 8 6 -0.05 0.01 -0.01 0.01 0.00 0.00 -0.06 0.01 -0.01 9 6 -0.00 -0.01 -0.01 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 10 6 -0.02 0.04 0.02 0.02 -0.04 -0.02 0.01 -0.02 -0.01 11 1 0.24 -0.42 -0.26 -0.25 0.43 0.27 -0.14 0.23 0.14 12 1 0.06 0.07 0.07 0.26 0.29 0.29 0.26 0.30 0.30 13 1 0.57 -0.10 0.07 -0.15 0.02 -0.02 0.61 -0.10 0.08 14 1 -0.16 0.27 0.17 -0.25 0.43 0.27 0.20 -0.36 -0.22 15 1 0.24 0.27 0.28 0.16 0.18 0.18 -0.10 -0.11 -0.11 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 -0.02 -0.01 -0.04 0.01 0.01 0.03 0.01 0.00 0.01 21 17 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 22 17 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 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 17 and mass 34.96885 Molecular mass: 200.01596 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1408.241504 4141.654364 4485.196903 X 0.999498 -0.031632 -0.001671 Y 0.031655 0.995514 0.089158 Z -0.001157 -0.089166 0.996016 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06151 0.02091 0.01931 Rotational constants (GHZ): 1.28156 0.43575 0.40238 Zero-point vibrational energy 448414.5 (Joules/Mol) 107.17364 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.43 99.76 137.75 227.83 247.65 (Kelvin) 289.46 316.35 351.20 426.62 521.47 546.14 595.48 670.23 727.92 797.93 897.91 915.93 1022.03 1083.44 1123.73 1190.46 1217.73 1227.18 1323.43 1343.18 1407.66 1437.45 1451.45 1468.71 1497.99 1515.60 1540.82 1591.96 1642.16 1673.50 1703.52 1735.73 1743.78 1789.53 1889.39 1927.74 1959.88 2043.80 2065.47 2134.85 2147.01 2157.87 2208.08 2331.81 2364.14 4363.81 4442.24 4474.43 4490.70 4523.28 4544.52 4551.90 4564.41 4574.82 4587.51 Zero-point correction= 0.170792 (Hartree/Particle) Thermal correction to Energy= 0.182261 Thermal correction to Enthalpy= 0.183205 Thermal correction to Gibbs Free Energy= 0.131086 Sum of electronic and zero-point Energies= -1307.445167 Sum of electronic and thermal Energies= -1307.433698 Sum of electronic and thermal Enthalpies= -1307.432754 Sum of electronic and thermal Free Energies= -1307.484873 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 114.371 42.761 109.695 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.784 Rotational 0.889 2.981 31.637 Vibrational 112.593 36.800 36.274 Vibration 1 0.593 1.987 7.872 Vibration 2 0.598 1.969 4.172 Vibration 3 0.603 1.952 3.539 Vibration 4 0.621 1.893 2.569 Vibration 5 0.626 1.877 2.412 Vibration 6 0.638 1.838 2.122 Vibration 7 0.647 1.811 1.960 Vibration 8 0.659 1.773 1.773 Vibration 9 0.690 1.680 1.436 Vibration 10 0.736 1.550 1.112 Vibration 11 0.750 1.514 1.041 Vibration 12 0.777 1.440 0.913 Vibration 13 0.823 1.326 0.749 Vibration 14 0.861 1.237 0.643 Vibration 15 0.910 1.130 0.535 Q Log10(Q) Ln(Q) Total Bot 0.506680D-60 -60.295266 -138.834981 Total V=0 0.183469D+19 18.263563 42.053407 Vib (Bot) 0.248898D-74 -74.603979 -171.782010 Vib (Bot) 1 0.193151D+02 1.285897 2.960888 Vib (Bot) 2 0.297471D+01 0.473444 1.090146 Vib (Bot) 3 0.214523D+01 0.331474 0.763246 Vib (Bot) 4 0.127737D+01 0.106318 0.244806 Vib (Bot) 5 0.117000D+01 0.068187 0.157007 Vib (Bot) 6 0.990665D+00 -0.004073 -0.009379 Vib (Bot) 7 0.899678D+00 -0.045913 -0.105719 Vib (Bot) 8 0.801792D+00 -0.095938 -0.220905 Vib (Bot) 9 0.642620D+00 -0.192046 -0.442202 Vib (Bot) 10 0.504894D+00 -0.296800 -0.683407 Vib (Bot) 11 0.476457D+00 -0.321976 -0.741377 Vib (Bot) 12 0.426227D+00 -0.370359 -0.852782 Vib (Bot) 13 0.363361D+00 -0.439662 -1.012359 Vib (Bot) 14 0.323140D+00 -0.490609 -1.129670 Vib (Bot) 15 0.281722D+00 -0.550179 -1.266833 Vib (V=0) 0.901260D+04 3.954850 9.106379 Vib (V=0) 1 0.198216D+02 1.297138 2.986772 Vib (V=0) 2 0.351644D+01 0.546103 1.257448 Vib (V=0) 3 0.270273D+01 0.431802 0.994261 Vib (V=0) 4 0.187174D+01 0.272247 0.626871 Vib (V=0) 5 0.177236D+01 0.248553 0.572314 Vib (V=0) 6 0.160969D+01 0.206743 0.476043 Vib (V=0) 7 0.152928D+01 0.184487 0.424798 Vib (V=0) 8 0.144492D+01 0.159843 0.368053 Vib (V=0) 9 0.131422D+01 0.118669 0.273246 Vib (V=0) 10 0.121058D+01 0.082992 0.191096 Vib (V=0) 11 0.119066D+01 0.075788 0.174508 Vib (V=0) 12 0.115702D+01 0.063339 0.145844 Vib (V=0) 13 0.111809D+01 0.048475 0.111619 Vib (V=0) 14 0.109533D+01 0.039546 0.091057 Vib (V=0) 15 0.107391D+01 0.030966 0.071302 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.111186D+09 8.046051 18.526717 Rotational 0.183089D+07 6.262662 14.420312 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002681 0.000043421 -0.000033395 2 6 0.000004074 -0.000029426 -0.000001381 3 6 -0.000000520 -0.000056845 0.000020096 4 1 -0.000010340 0.000011688 0.000005011 5 6 0.000001874 0.000027153 -0.000015883 6 6 0.000018790 -0.000027814 0.000001777 7 6 -0.000016508 0.000015357 0.000009782 8 6 -0.000009182 0.000004179 0.000006320 9 6 -0.000001539 0.000008353 -0.000012512 10 6 0.000015950 -0.000011000 0.000002872 11 1 -0.000006710 0.000000244 -0.000002521 12 1 -0.000000192 -0.000001734 0.000001476 13 1 0.000002125 -0.000000145 -0.000000816 14 1 0.000001445 -0.000001333 -0.000002286 15 1 -0.000001852 0.000002982 0.000000026 16 6 0.000004135 0.000005931 0.000008978 17 1 0.000000576 0.000003815 -0.000001610 18 1 0.000002514 0.000001102 -0.000000962 19 1 -0.000001723 -0.000004718 -0.000000586 20 1 -0.000004503 0.000004168 0.000007439 21 17 0.000009506 0.000016010 0.000016159 22 17 -0.000005238 -0.000011387 -0.000007985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056845 RMS 0.000013744 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021196 RMS 0.000006387 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 --- 0.00027 0.00145 0.01562 0.01677 0.01714 Eigenvalues --- 0.01724 0.01967 0.02039 0.02304 0.02433 Eigenvalues --- 0.02571 0.02602 0.02739 0.02825 0.02884 Eigenvalues --- 0.03110 0.04455 0.04538 0.05132 0.05805 Eigenvalues --- 0.06341 0.06808 0.10257 0.10927 0.11491 Eigenvalues --- 0.11923 0.12263 0.12368 0.12763 0.12991 Eigenvalues --- 0.13962 0.14842 0.15194 0.17204 0.18700 Eigenvalues --- 0.19402 0.19592 0.20006 0.22814 0.23757 Eigenvalues --- 0.23906 0.27922 0.28176 0.30925 0.31757 Eigenvalues --- 0.33131 0.33596 0.34499 0.34626 0.35035 Eigenvalues --- 0.35225 0.35503 0.35552 0.35731 0.35936 Eigenvalues --- 0.40833 0.41396 0.45862 0.46081 0.50467 Angle between quadratic step and forces= 72.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048503 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83037 0.00001 0.00000 0.00010 0.00010 2.83047 R2 2.85313 0.00001 0.00000 0.00001 0.00001 2.85313 R3 3.35796 -0.00002 0.00000 -0.00005 -0.00005 3.35792 R4 3.36900 0.00000 0.00000 -0.00010 -0.00010 3.36890 R5 2.87673 -0.00001 0.00000 -0.00005 -0.00005 2.87668 R6 2.85264 0.00001 0.00000 0.00004 0.00004 2.85268 R7 2.05003 0.00000 0.00000 -0.00000 -0.00000 2.05003 R8 2.05283 0.00000 0.00000 0.00003 0.00003 2.05286 R9 2.82422 -0.00001 0.00000 -0.00007 -0.00007 2.82415 R10 2.64218 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R11 2.63403 0.00000 0.00000 0.00001 0.00001 2.63404 R12 2.62436 -0.00002 0.00000 -0.00005 -0.00005 2.62431 R13 2.04906 0.00000 0.00000 0.00001 0.00001 2.04907 R14 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R15 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R16 2.62610 -0.00001 0.00000 -0.00003 -0.00003 2.62608 R17 2.04736 0.00000 0.00000 0.00000 0.00000 2.04737 R18 2.63029 -0.00001 0.00000 -0.00003 -0.00003 2.63026 R19 2.04772 0.00000 0.00000 0.00001 0.00001 2.04773 R20 2.04733 0.00000 0.00000 0.00001 0.00001 2.04734 R21 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R22 2.05963 0.00000 0.00000 0.00001 0.00001 2.05964 R23 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R24 5.56070 -0.00001 0.00000 -0.00015 -0.00015 5.56055 A1 2.06418 -0.00001 0.00000 -0.00025 -0.00025 2.06393 A2 2.09454 0.00001 0.00000 0.00025 0.00025 2.09479 A3 2.08711 -0.00001 0.00000 -0.00018 -0.00018 2.08693 A4 2.06455 0.00001 0.00000 0.00024 0.00024 2.06478 A5 2.15384 -0.00001 0.00000 -0.00008 -0.00008 2.15376 A6 1.95246 0.00001 0.00000 0.00010 0.00010 1.95256 A7 2.12917 0.00000 0.00000 -0.00018 -0.00018 2.12899 A8 2.00112 0.00000 0.00000 0.00019 0.00019 2.00131 A9 1.99458 -0.00000 0.00000 -0.00001 -0.00001 1.99457 A10 1.94787 -0.00002 0.00000 -0.00017 -0.00017 1.94770 A11 2.15243 0.00001 0.00000 0.00017 0.00017 2.15260 A12 1.98733 -0.00000 0.00000 -0.00030 -0.00030 1.98703 A13 2.17024 -0.00000 0.00000 0.00018 0.00018 2.17041 A14 1.98474 0.00000 0.00000 0.00005 0.00005 1.98479 A15 2.07825 0.00002 0.00000 0.00016 0.00016 2.07841 A16 2.13383 -0.00001 0.00000 -0.00015 -0.00015 2.13368 A17 2.07076 -0.00001 0.00000 -0.00001 -0.00001 2.07075 A18 2.10753 0.00000 0.00000 -0.00001 -0.00001 2.10752 A19 2.08490 -0.00000 0.00000 -0.00002 -0.00002 2.08488 A20 2.09074 0.00000 0.00000 0.00003 0.00003 2.09077 A21 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A22 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A23 2.09609 -0.00000 0.00000 -0.00002 -0.00002 2.09607 A24 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A25 2.09795 -0.00000 0.00000 -0.00002 -0.00002 2.09793 A26 2.09830 0.00000 0.00000 0.00002 0.00002 2.09832 A27 2.09769 -0.00000 0.00000 -0.00002 -0.00002 2.09767 A28 2.09631 0.00000 0.00000 0.00001 0.00001 2.09632 A29 2.08918 0.00000 0.00000 0.00001 0.00001 2.08919 A30 2.10678 0.00000 0.00000 0.00002 0.00002 2.10679 A31 2.09243 -0.00001 0.00000 -0.00007 -0.00007 2.09236 A32 2.08396 0.00000 0.00000 0.00005 0.00005 2.08401 A33 1.91937 0.00001 0.00000 0.00005 0.00005 1.91943 A34 1.95063 -0.00000 0.00000 -0.00003 -0.00003 1.95060 A35 1.93514 -0.00001 0.00000 -0.00004 -0.00004 1.93511 A36 1.88726 -0.00000 0.00000 -0.00002 -0.00002 1.88724 A37 1.88516 0.00000 0.00000 0.00002 0.00002 1.88518 A38 1.88428 0.00000 0.00000 0.00002 0.00002 1.88430 D1 -2.43325 -0.00000 0.00000 -0.00033 -0.00033 -2.43358 D2 0.05734 -0.00001 0.00000 -0.00031 -0.00031 0.05703 D3 0.05044 -0.00000 0.00000 -0.00037 -0.00037 0.05007 D4 2.54103 -0.00000 0.00000 -0.00035 -0.00035 2.54068 D5 2.55589 0.00001 0.00000 0.00051 0.00051 2.55640 D6 0.09339 0.00001 0.00000 0.00043 0.00043 0.09382 D7 0.08353 0.00001 0.00000 0.00045 0.00045 0.08399 D8 -2.37896 0.00000 0.00000 0.00037 0.00037 -2.37859 D9 -0.19286 -0.00000 0.00000 0.00001 0.00001 -0.19286 D10 2.36611 -0.00000 0.00000 -0.00014 -0.00014 2.36597 D11 -2.72546 0.00000 0.00000 -0.00000 -0.00000 -2.72547 D12 -0.16648 -0.00000 0.00000 -0.00015 -0.00015 -0.16664 D13 -2.76051 0.00000 0.00000 0.00077 0.00077 -2.75973 D14 -0.66424 0.00000 0.00000 0.00076 0.00076 -0.66348 D15 1.43897 0.00000 0.00000 0.00074 0.00074 1.43972 D16 -1.48871 0.00000 0.00000 0.00064 0.00064 -1.48807 D17 0.60756 0.00000 0.00000 0.00063 0.00063 0.60818 D18 2.71077 0.00000 0.00000 0.00061 0.00061 2.71138 D19 1.04596 -0.00000 0.00000 0.00071 0.00071 1.04667 D20 -3.14096 -0.00000 0.00000 0.00070 0.00070 -3.14026 D21 -1.03774 -0.00000 0.00000 0.00068 0.00068 -1.03706 D22 1.50014 -0.00001 0.00000 -0.00094 -0.00094 1.49920 D23 -1.67028 -0.00001 0.00000 -0.00101 -0.00101 -1.67129 D24 2.77369 0.00001 0.00000 -0.00071 -0.00071 2.77298 D25 -0.39673 0.00001 0.00000 -0.00078 -0.00078 -0.39751 D26 -0.94976 -0.00000 0.00000 -0.00096 -0.00096 -0.95073 D27 2.16300 -0.00000 0.00000 -0.00103 -0.00103 2.16197 D28 3.12159 -0.00000 0.00000 -0.00011 -0.00011 3.12148 D29 -0.02638 -0.00000 0.00000 -0.00013 -0.00013 -0.02650 D30 0.00778 -0.00000 0.00000 -0.00005 -0.00005 0.00774 D31 -3.14019 -0.00000 0.00000 -0.00006 -0.00006 -3.14025 D32 -3.11930 0.00000 0.00000 0.00012 0.00012 -3.11918 D33 0.01570 0.00000 0.00000 0.00023 0.00023 0.01594 D34 -0.00642 0.00000 0.00000 0.00006 0.00006 -0.00637 D35 3.12858 0.00000 0.00000 0.00017 0.00017 3.12875 D36 -0.00368 -0.00000 0.00000 -0.00001 -0.00001 -0.00369 D37 3.13625 -0.00000 0.00000 -0.00003 -0.00003 3.13623 D38 -3.13887 -0.00000 0.00000 0.00000 0.00000 -3.13887 D39 0.00106 -0.00000 0.00000 -0.00001 -0.00001 0.00105 D40 -0.00190 0.00000 0.00000 0.00005 0.00005 -0.00185 D41 3.14146 0.00000 0.00000 0.00005 0.00005 3.14151 D42 3.14136 0.00000 0.00000 0.00007 0.00007 3.14142 D43 0.00153 0.00000 0.00000 0.00007 0.00007 0.00160 D44 0.00324 -0.00000 0.00000 -0.00004 -0.00004 0.00321 D45 -3.13613 -0.00000 0.00000 -0.00003 -0.00003 -3.13616 D46 -3.14012 -0.00000 0.00000 -0.00004 -0.00004 -3.14015 D47 0.00369 -0.00000 0.00000 -0.00003 -0.00003 0.00366 D48 0.00098 0.00000 0.00000 -0.00001 -0.00002 0.00096 D49 -3.13406 -0.00000 0.00000 -0.00013 -0.00013 -3.13419 D50 3.14036 -0.00000 0.00000 -0.00002 -0.00002 3.14034 D51 0.00532 -0.00000 0.00000 -0.00013 -0.00013 0.00519 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001646 0.001800 YES RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-3.417794D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4978 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5098 -DE/DX = 0.0 ! ! R3 R(1,21) 1.777 -DE/DX = 0.0 ! ! R4 R(1,22) 1.7828 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5223 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5095 -DE/DX = 0.0 ! ! R7 R(2,20) 1.0848 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0863 -DE/DX = 0.0 ! ! R9 R(3,5) 1.4945 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3982 -DE/DX = 0.0 ! ! R11 R(5,10) 1.3939 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3888 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0843 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3922 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0836 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3897 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0834 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3919 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0836 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0834 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0927 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0899 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0924 -DE/DX = 0.0 ! ! R24 R(21,22) 2.9426 -DE/DX = 0.0 ! ! A1 A(2,1,21) 118.2687 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.0082 -DE/DX = 0.0 ! ! A3 A(3,1,21) 119.5824 -DE/DX = 0.0 ! ! A4 A(3,1,22) 118.2897 -DE/DX = 0.0 ! ! A5 A(1,2,16) 123.4059 -DE/DX = 0.0 ! ! A6 A(1,2,20) 111.8676 -DE/DX = 0.0 ! ! A7 A(3,2,16) 121.9926 -DE/DX = 0.0 ! ! A8 A(3,2,20) 114.6556 -DE/DX = 0.0 ! ! A9 A(16,2,20) 114.2807 -DE/DX = 0.0 ! ! A10 A(1,3,4) 111.6048 -DE/DX = 0.0 ! ! A11 A(1,3,5) 123.325 -DE/DX = 0.0 ! ! A12 A(2,3,4) 113.8657 -DE/DX = 0.0 ! ! A13 A(2,3,5) 124.3456 -DE/DX = 0.0 ! ! A14 A(4,3,5) 113.7173 -DE/DX = 0.0 ! ! A15 A(3,5,6) 119.0749 -DE/DX = 0.0 ! ! A16 A(3,5,10) 122.2592 -DE/DX = 0.0 ! ! A17 A(6,5,10) 118.6458 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.7524 -DE/DX = 0.0 ! ! A19 A(5,6,15) 119.4559 -DE/DX = 0.0 ! ! A20 A(7,6,15) 119.7906 -DE/DX = 0.0 ! ! A21 A(6,7,8) 120.1298 -DE/DX = 0.0 ! ! A22 A(6,7,14) 119.773 -DE/DX = 0.0 ! ! A23 A(8,7,14) 120.0971 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.5725 -DE/DX = 0.0 ! ! A25 A(7,8,13) 120.2035 -DE/DX = 0.0 ! ! A26 A(9,8,13) 120.224 -DE/DX = 0.0 ! ! A27 A(8,9,10) 120.1886 -DE/DX = 0.0 ! ! A28 A(8,9,12) 120.1098 -DE/DX = 0.0 ! ! A29 A(10,9,12) 119.7015 -DE/DX = 0.0 ! ! A30 A(5,10,9) 120.7094 -DE/DX = 0.0 ! ! A31 A(5,10,11) 119.8872 -DE/DX = 0.0 ! ! A32 A(9,10,11) 119.4024 -DE/DX = 0.0 ! ! A33 A(2,16,17) 109.9721 -DE/DX = 0.0 ! ! A34 A(2,16,18) 111.7628 -DE/DX = 0.0 ! ! A35 A(2,16,19) 110.8756 -DE/DX = 0.0 ! ! A36 A(17,16,18) 108.1322 -DE/DX = 0.0 ! ! A37 A(17,16,19) 108.0118 -DE/DX = 0.0 ! ! A38 A(18,16,19) 107.9612 -DE/DX = 0.0 ! ! D1 D(21,1,2,16) -139.4149 -DE/DX = 0.0 ! ! D2 D(21,1,2,20) 3.2851 -DE/DX = 0.0 ! ! D3 D(22,1,2,16) 2.8901 -DE/DX = 0.0 ! ! D4 D(22,1,2,20) 145.5902 -DE/DX = 0.0 ! ! D5 D(21,1,3,4) 146.4415 -DE/DX = 0.0 ! ! D6 D(21,1,3,5) 5.3509 -DE/DX = 0.0 ! ! D7 D(22,1,3,4) 4.7862 -DE/DX = 0.0 ! ! D8 D(22,1,3,5) -136.3045 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) -11.0503 -DE/DX = 0.0 ! ! D10 D(16,2,3,5) 135.5683 -DE/DX = 0.0 ! ! D11 D(20,2,3,4) -156.1575 -DE/DX = 0.0 ! ! D12 D(20,2,3,5) -9.5389 -DE/DX = 0.0 ! ! D13 D(1,2,16,17) -158.1654 -DE/DX = 0.0 ! ! D14 D(1,2,16,18) -38.0582 -DE/DX = 0.0 ! ! D15 D(1,2,16,19) 82.4472 -DE/DX = 0.0 ! ! D16 D(3,2,16,17) -85.2968 -DE/DX = 0.0 ! ! D17 D(3,2,16,18) 34.8104 -DE/DX = 0.0 ! ! D18 D(3,2,16,19) 155.3158 -DE/DX = 0.0 ! ! D19 D(20,2,16,17) 59.9291 -DE/DX = 0.0 ! ! D20 D(20,2,16,18) -179.9637 -DE/DX = 0.0 ! ! D21 D(20,2,16,19) -59.4583 -DE/DX = 0.0 ! ! D22 D(1,3,5,6) 85.9519 -DE/DX = 0.0 ! ! D23 D(1,3,5,10) -95.7 -DE/DX = 0.0 ! ! D24 D(2,3,5,6) 158.9208 -DE/DX = 0.0 ! ! D25 D(2,3,5,10) -22.7312 -DE/DX = 0.0 ! ! D26 D(4,3,5,6) -54.4175 -DE/DX = 0.0 ! ! D27 D(4,3,5,10) 123.9305 -DE/DX = 0.0 ! ! D28 D(3,5,6,7) 178.8541 -DE/DX = 0.0 ! ! D29 D(3,5,6,15) -1.5115 -DE/DX = 0.0 ! ! D30 D(10,5,6,7) 0.4459 -DE/DX = 0.0 ! ! D31 D(10,5,6,15) -179.9197 -DE/DX = 0.0 ! ! D32 D(3,5,10,9) -178.723 -DE/DX = 0.0 ! ! D33 D(3,5,10,11) 0.8997 -DE/DX = 0.0 ! ! D34 D(6,5,10,9) -0.3681 -DE/DX = 0.0 ! ! D35 D(6,5,10,11) 179.2546 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.2111 -DE/DX = 0.0 ! ! D37 D(5,6,7,14) 179.694 -DE/DX = 0.0 ! ! D38 D(15,6,7,8) -179.8443 -DE/DX = 0.0 ! ! D39 D(15,6,7,14) 0.0608 -DE/DX = 0.0 ! ! D40 D(6,7,8,9) -0.1088 -DE/DX = 0.0 ! ! D41 D(6,7,8,13) 179.9925 -DE/DX = 0.0 ! ! D42 D(14,7,8,9) 179.9865 -DE/DX = 0.0 ! ! D43 D(14,7,8,13) 0.0877 -DE/DX = 0.0 ! ! D44 D(7,8,9,10) 0.1859 -DE/DX = 0.0 ! ! D45 D(7,8,9,12) -179.6871 -DE/DX = 0.0 ! ! D46 D(13,8,9,10) -179.9154 -DE/DX = 0.0 ! ! D47 D(13,8,9,12) 0.2116 -DE/DX = 0.0 ! ! D48 D(8,9,10,5) 0.0559 -DE/DX = 0.0 ! ! D49 D(8,9,10,11) -179.5686 -DE/DX = 0.0 ! ! D50 D(12,9,10,5) 179.9295 -DE/DX = 0.0 ! ! D51 D(12,9,10,11) 0.305 -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 0.950900D+00 0.241695D+01 0.806207D+01 x 0.507251D+00 0.128930D+01 0.430065D+01 y -0.351548D-01 -0.893547D-01 -0.298055D+00 z 0.803537D+00 0.204239D+01 0.681267D+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 0.142001D+03 0.210423D+02 0.234128D+02 aniso 0.601673D+02 0.891587D+01 0.992025D+01 xx 0.137733D+03 0.204099D+02 0.227091D+02 yx -0.323312D+02 -0.479098D+01 -0.533069D+01 yy 0.153022D+03 0.226755D+02 0.252299D+02 zx -0.441197D+01 -0.653786D+00 -0.727435D+00 zy -0.702038D+01 -0.104031D+01 -0.115750D+01 zz 0.135247D+03 0.200416D+02 0.222992D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.19121658 0.06064272 0.17875148 6 -1.59190458 0.29443811 2.62709776 6 1.26819470 -0.01445520 2.62922543 1 2.29228896 1.73498187 2.95298438 6 2.62200843 -2.31201787 3.55907820 6 5.09136437 -2.76790877 2.73716486 6 6.42648761 -4.85842910 3.59415670 6 5.31553964 -6.52747088 5.29753223 6 2.86654937 -6.08469947 6.13587570 6 1.53123488 -3.98976015 5.27182191 1 -0.37172456 -3.66044357 5.95141347 1 1.98935994 -7.36786377 7.46898543 1 6.35497474 -8.15920415 5.96739751 1 8.33530574 -5.18796517 2.93025612 1 5.96499810 -1.47730446 1.40684354 6 -2.85256637 2.70297565 3.49151045 1 -3.09727192 2.67444123 5.54165894 1 -1.73984763 4.36555706 3.00187673 1 -4.71678660 2.90801797 2.62894698 1 -2.63665718 -1.41157568 3.07501015 17 -0.57391082 -2.75549554 -1.60977062 17 0.17541013 2.75061581 -1.81619229 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.950900D+00 0.241695D+01 0.806207D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.950900D+00 0.241695D+01 0.806207D+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 0.142001D+03 0.210423D+02 0.234128D+02 aniso 0.601673D+02 0.891587D+01 0.992025D+01 xx 0.140504D+03 0.208205D+02 0.231660D+02 yx -0.234892D+02 -0.348073D+01 -0.387284D+01 yy 0.151783D+03 0.224919D+02 0.250256D+02 zx -0.158535D+00 -0.234925D-01 -0.261389D-01 zy -0.239090D+02 -0.354295D+01 -0.394207D+01 zz 0.133715D+03 0.198145D+02 0.220466D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C10H10Cl2\ESSELMAN\20-A ug-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C10H10Cl2 trans\\0,1\C,-0.0347791264,0.027488343,0.135 0963273\C,0.0307829816,0.0952943649,1.6298901914\C,1.3097064375,-0.051 9077474,0.8174328946\H,1.8693395091,0.8726273947,0.7073461238\C,2.1651 096975,-1.2773586058,0.8061232516\C,3.0357049053,-1.4883797495,-0.2673 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THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 1 hours 45 minutes 2.5 seconds. Elapsed time: 0 days 0 hours 6 minutes 36.4 seconds. File lengths (MBytes): RWF= 324 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 20 20:24:49 2025.