Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273128/Gau-205723.inp" -scrdir="/scratch/webmo-1704971/273128/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 205725. 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 cis ------------- 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 H 2 B15 1 A14 3 D13 0 C 2 B16 1 A15 3 D14 0 H 17 B17 2 A16 1 D15 0 H 17 B18 2 A17 1 D16 0 H 17 B19 2 A18 1 D17 0 Cl 1 B20 2 A19 3 D18 0 Cl 1 B21 2 A20 3 D19 0 Variables: B1 1.53593 B2 1.51561 B3 1.09343 B4 1.49608 B5 1.34549 B6 1.34226 B7 1.34133 B8 1.34124 B9 1.34197 B10 1.10315 B11 1.10392 B12 1.10381 B13 1.10397 B14 1.1027 B15 1.09473 B16 1.52816 B17 1.11385 B18 1.11378 B19 1.11427 B20 1.10124 B21 1.10605 A1 60.58674 A2 116.1903 A3 118.81435 A4 121.84871 A5 120.94401 A6 120.10642 A7 119.56902 A8 119.96667 A9 118.98686 A10 119.95952 A11 120.21099 A12 120.0167 A13 120.50876 A14 120.5217 A15 119.99924 A16 114.58532 A17 109.91414 A18 109.34991 A19 121.59583 A20 120.8321 D1 113.29109 D2 -112.7185 D3 122.44091 D4 179.42433 D5 -0.84651 D6 -0.6399 D7 0.60848 D8 -178.9423 D9 -178.89277 D10 -179.65786 D11 179.78837 D12 0.08799 D13 106.10083 D14 -109.69885 D15 37.86036 D16 159.08868 D17 -83.25058 D18 114.96357 D19 -107.81887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5359 estimate D2E/DX2 ! ! R2 R(1,3) 1.5394 estimate D2E/DX2 ! ! R3 R(1,21) 1.1012 estimate D2E/DX2 ! ! R4 R(1,22) 1.106 estimate D2E/DX2 ! ! R5 R(2,3) 1.5156 estimate D2E/DX2 ! ! R6 R(2,16) 1.0947 estimate D2E/DX2 ! ! R7 R(2,17) 1.5282 estimate D2E/DX2 ! ! R8 R(3,4) 1.0934 estimate D2E/DX2 ! ! R9 R(3,5) 1.4961 estimate D2E/DX2 ! ! R10 R(5,6) 1.3455 estimate D2E/DX2 ! ! R11 R(5,10) 1.3454 estimate D2E/DX2 ! ! R12 R(6,7) 1.3423 estimate D2E/DX2 ! ! R13 R(6,15) 1.1027 estimate D2E/DX2 ! ! R14 R(7,8) 1.3413 estimate D2E/DX2 ! ! R15 R(7,14) 1.104 estimate D2E/DX2 ! ! R16 R(8,9) 1.3412 estimate D2E/DX2 ! ! R17 R(8,13) 1.1038 estimate D2E/DX2 ! ! R18 R(9,10) 1.342 estimate D2E/DX2 ! ! R19 R(9,12) 1.1039 estimate D2E/DX2 ! ! R20 R(10,11) 1.1032 estimate D2E/DX2 ! ! R21 R(17,18) 1.1138 estimate D2E/DX2 ! ! R22 R(17,19) 1.1138 estimate D2E/DX2 ! ! R23 R(17,20) 1.1143 estimate D2E/DX2 ! ! R24 R(21,22) 1.7577 estimate D2E/DX2 ! ! A1 A(2,1,21) 121.5958 estimate D2E/DX2 ! ! A2 A(2,1,22) 120.8321 estimate D2E/DX2 ! ! A3 A(3,1,21) 125.2909 estimate D2E/DX2 ! ! A4 A(3,1,22) 119.2693 estimate D2E/DX2 ! ! A5 A(1,2,16) 120.5217 estimate D2E/DX2 ! ! A6 A(1,2,17) 119.9992 estimate D2E/DX2 ! ! A7 A(3,2,16) 117.2273 estimate D2E/DX2 ! ! A8 A(3,2,17) 119.9893 estimate D2E/DX2 ! ! A9 A(16,2,17) 110.558 estimate D2E/DX2 ! ! A10 A(1,3,4) 121.7796 estimate D2E/DX2 ! ! A11 A(1,3,5) 122.1725 estimate D2E/DX2 ! ! A12 A(2,3,4) 116.1903 estimate D2E/DX2 ! ! A13 A(2,3,5) 118.8143 estimate D2E/DX2 ! ! A14 A(4,3,5) 109.472 estimate D2E/DX2 ! ! A15 A(3,5,6) 121.8487 estimate D2E/DX2 ! ! A16 A(3,5,10) 119.8211 estimate D2E/DX2 ! ! A17 A(6,5,10) 118.2676 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.944 estimate D2E/DX2 ! ! A19 A(5,6,15) 120.5088 estimate D2E/DX2 ! ! A20 A(7,6,15) 118.544 estimate D2E/DX2 ! ! A21 A(6,7,8) 120.1064 estimate D2E/DX2 ! ! A22 A(6,7,14) 120.0167 estimate D2E/DX2 ! ! A23 A(8,7,14) 119.8738 estimate D2E/DX2 ! ! A24 A(7,8,9) 119.569 estimate D2E/DX2 ! ! A25 A(7,8,13) 120.211 estimate D2E/DX2 ! ! A26 A(9,8,13) 120.2127 estimate D2E/DX2 ! ! A27 A(8,9,10) 119.9667 estimate D2E/DX2 ! ! A28 A(8,9,12) 119.9595 estimate D2E/DX2 ! ! A29 A(10,9,12) 120.0719 estimate D2E/DX2 ! ! A30 A(5,10,9) 121.1018 estimate D2E/DX2 ! ! A31 A(5,10,11) 119.9112 estimate D2E/DX2 ! ! A32 A(9,10,11) 118.9869 estimate D2E/DX2 ! ! A33 A(2,17,18) 114.5853 estimate D2E/DX2 ! ! A34 A(2,17,19) 109.9141 estimate D2E/DX2 ! ! A35 A(2,17,20) 109.3499 estimate D2E/DX2 ! ! A36 A(18,17,19) 107.5506 estimate D2E/DX2 ! ! A37 A(18,17,20) 107.7859 estimate D2E/DX2 ! ! A38 A(19,17,20) 107.3954 estimate D2E/DX2 ! ! D1 D(21,1,2,16) -138.9356 estimate D2E/DX2 ! ! D2 D(21,1,2,17) 5.2647 estimate D2E/DX2 ! ! D3 D(22,1,2,16) -1.718 estimate D2E/DX2 ! ! D4 D(22,1,2,17) 142.4823 estimate D2E/DX2 ! ! D5 D(21,1,3,4) 146.9209 estimate D2E/DX2 ! ! D6 D(21,1,3,5) -1.6183 estimate D2E/DX2 ! ! D7 D(22,1,3,4) 6.2542 estimate D2E/DX2 ! ! D8 D(22,1,3,5) -142.285 estimate D2E/DX2 ! ! D9 D(16,2,3,4) 1.8477 estimate D2E/DX2 ! ! D10 D(16,2,3,5) 135.8381 estimate D2E/DX2 ! ! D11 D(17,2,3,4) -136.994 estimate D2E/DX2 ! ! D12 D(17,2,3,5) -3.0036 estimate D2E/DX2 ! ! D13 D(1,2,17,18) 37.8604 estimate D2E/DX2 ! ! D14 D(1,2,17,19) 159.0887 estimate D2E/DX2 ! ! D15 D(1,2,17,20) -83.2506 estimate D2E/DX2 ! ! D16 D(3,2,17,18) -33.3828 estimate D2E/DX2 ! ! D17 D(3,2,17,19) 87.8455 estimate D2E/DX2 ! ! D18 D(3,2,17,20) -154.4937 estimate D2E/DX2 ! ! D19 D(16,2,17,18) -174.699 estimate D2E/DX2 ! ! D20 D(16,2,17,19) -53.4706 estimate D2E/DX2 ! ! D21 D(16,2,17,20) 64.1901 estimate D2E/DX2 ! ! D22 D(1,3,5,6) 51.1521 estimate D2E/DX2 ! ! D23 D(1,3,5,10) -131.7754 estimate D2E/DX2 ! ! D24 D(2,3,5,6) 122.4409 estimate D2E/DX2 ! ! D25 D(2,3,5,10) -60.4867 estimate D2E/DX2 ! ! D26 D(4,3,5,6) -100.7756 estimate D2E/DX2 ! ! D27 D(4,3,5,10) 76.2969 estimate D2E/DX2 ! ! D28 D(3,5,6,7) 179.4243 estimate D2E/DX2 ! ! D29 D(3,5,6,15) 0.088 estimate D2E/DX2 ! ! D30 D(10,5,6,7) 2.3081 estimate D2E/DX2 ! ! D31 D(10,5,6,15) -177.0282 estimate D2E/DX2 ! ! D32 D(3,5,10,9) -179.5195 estimate D2E/DX2 ! ! D33 D(3,5,10,11) 0.3324 estimate D2E/DX2 ! ! D34 D(6,5,10,9) -2.3429 estimate D2E/DX2 ! ! D35 D(6,5,10,11) 177.509 estimate D2E/DX2 ! ! D36 D(5,6,7,8) -0.8465 estimate D2E/DX2 ! ! D37 D(5,6,7,14) 179.7884 estimate D2E/DX2 ! ! D38 D(15,6,7,8) 178.5026 estimate D2E/DX2 ! ! D39 D(15,6,7,14) -0.8625 estimate D2E/DX2 ! ! D40 D(6,7,8,9) -0.6399 estimate D2E/DX2 ! ! D41 D(6,7,8,13) -179.6579 estimate D2E/DX2 ! ! D42 D(14,7,8,9) 178.7261 estimate D2E/DX2 ! ! D43 D(14,7,8,13) -0.2918 estimate D2E/DX2 ! ! D44 D(7,8,9,10) 0.6085 estimate D2E/DX2 ! ! D45 D(7,8,9,12) -178.8928 estimate D2E/DX2 ! ! D46 D(13,8,9,10) 179.6264 estimate D2E/DX2 ! ! D47 D(13,8,9,12) 0.1252 estimate D2E/DX2 ! ! D48 D(8,9,10,5) 0.9109 estimate D2E/DX2 ! ! D49 D(8,9,10,11) -178.9423 estimate D2E/DX2 ! ! D50 D(12,9,10,5) -179.5884 estimate D2E/DX2 ! ! D51 D(12,9,10,11) 0.5584 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 1.535927 3 6 0 1.320249 0.000000 0.791603 4 1 0 1.931163 0.901217 0.892551 5 6 0 2.197000 -1.209144 0.878479 6 6 0 2.588022 -1.882907 -0.218558 7 6 0 3.384332 -2.958967 -0.120348 8 6 0 3.816822 -3.368494 1.081492 9 6 0 3.458842 -2.688444 2.180728 10 6 0 2.662941 -1.613232 2.074229 11 1 0 2.392885 -1.055506 2.986894 12 1 0 3.825964 -3.008977 3.171240 13 1 0 4.476300 -4.249810 1.163754 14 1 0 3.693035 -3.502456 -1.030331 15 1 0 2.267978 -1.554001 -1.221228 16 1 0 -0.261531 0.906046 2.091900 17 6 0 -0.446099 -1.245986 2.299991 18 1 0 -0.130892 -2.209798 1.839153 19 1 0 -0.040094 -1.220820 3.336827 20 1 0 -1.557640 -1.253253 2.377579 21 17 0 -0.395873 -0.850364 -0.576965 22 17 0 -0.290626 0.904172 -0.566875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535927 0.000000 3 C 1.539381 1.515611 0.000000 4 H 2.310461 2.226099 1.093434 0.000000 5 C 2.657172 2.592504 1.496085 2.127085 0.000000 6 C 3.207953 3.649851 2.484554 3.068773 1.345490 7 C 4.497074 4.790870 3.721234 4.247197 2.338652 8 C 5.204278 5.110909 4.202816 4.671385 2.706996 9 C 4.893556 4.427989 3.705534 4.108390 2.340177 10 C 3.741149 3.159674 2.459770 2.873032 1.345439 11 H 3.970079 2.990869 2.661568 2.903140 2.123061 12 H 5.809364 5.134802 4.582055 4.906354 3.339113 13 H 6.281120 6.183580 5.306604 5.751900 3.810806 14 H 5.193004 5.700122 4.606165 5.118007 3.337807 15 H 3.008329 3.893655 2.713779 3.257238 2.129021 16 H 2.294638 1.094726 2.239134 2.499274 3.462773 17 C 2.653572 1.528162 2.635850 3.498964 3.001338 18 H 2.877989 2.234342 2.843656 3.850525 2.709850 19 H 3.553368 2.176063 3.133545 3.789905 3.323884 20 H 3.106408 2.169162 3.516847 4.361055 4.043089 21 Cl 1.101237 2.311741 2.353969 3.262301 2.995001 22 Cl 1.106046 2.307329 2.293013 2.658248 3.569795 6 7 8 9 10 6 C 0.000000 7 C 1.342260 0.000000 8 C 2.325306 1.341335 0.000000 9 C 2.676525 2.318120 1.341244 0.000000 10 C 2.309807 2.673495 2.323341 1.341970 0.000000 11 H 3.316261 3.776385 3.317840 2.110131 1.103152 12 H 3.780379 3.321459 2.120468 1.103918 2.122301 13 H 3.328455 2.123108 1.103810 2.123045 3.326978 14 H 2.122020 1.103969 2.119685 3.320897 3.777374 15 H 1.102703 2.105258 3.315693 3.778679 3.319569 16 H 4.608299 5.755405 5.993796 5.173918 3.860001 17 C 3.994327 4.844022 4.915514 4.164550 3.138784 18 H 3.425423 4.093617 4.183428 3.637577 2.866471 19 H 4.470583 5.167195 4.957302 3.966490 3.009076 20 H 4.931825 5.794152 5.919369 5.221458 4.246753 21 Cl 3.177771 4.352546 5.180565 5.083526 4.119118 22 Cl 4.021908 5.350565 6.151741 5.874923 4.694285 11 12 13 14 15 11 H 0.000000 12 H 2.429763 0.000000 13 H 4.227060 2.447979 0.000000 14 H 4.880169 4.232540 2.446641 0.000000 15 H 4.239385 4.882422 4.222820 2.421508 0.000000 16 H 3.419741 5.761945 7.063382 6.694909 4.840152 17 C 2.927107 4.702950 5.877415 5.771926 4.456464 18 H 3.003191 4.250866 5.083703 4.952506 3.943422 19 H 2.463569 4.262785 5.856180 6.181762 5.119968 20 H 4.002127 5.718012 6.845522 6.651493 5.260914 21 Cl 4.529939 6.044217 6.190671 4.894722 2.829538 22 Cl 4.865269 6.799453 7.230643 5.958415 3.607942 16 17 18 19 20 16 H 0.000000 17 C 2.169934 0.000000 18 H 3.128807 1.113849 0.000000 19 H 2.474356 1.113779 1.797040 0.000000 20 H 2.534578 1.114269 1.800136 1.795594 0.000000 21 Cl 3.197790 2.904464 2.784941 3.947351 3.200211 22 Cl 2.658935 3.586959 3.938438 4.451657 3.863886 21 22 21 Cl 0.000000 22 Cl 1.757719 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 -1.619086 -0.154341 -0.076430 2 6 0 -1.213893 1.321639 -0.204396 3 6 0 -0.408673 0.263029 -0.931061 4 1 0 -0.455458 0.286230 -2.023247 5 6 0 0.999689 0.004384 -0.497600 6 6 0 1.408296 -1.215116 -0.102376 7 6 0 2.679343 -1.429389 0.272043 8 6 0 3.568464 -0.425582 0.240204 9 6 0 3.181758 0.788032 -0.179957 10 6 0 1.909341 0.994154 -0.553253 11 1 0 1.612989 1.994068 -0.912825 12 1 0 3.912524 1.614159 -0.226125 13 1 0 4.615485 -0.601216 0.542357 14 1 0 2.997239 -2.435434 0.596948 15 1 0 0.705051 -2.064379 -0.089997 16 1 0 -1.805379 2.009443 -0.817172 17 6 0 -0.608489 2.054286 0.992263 18 1 0 0.083227 1.438492 1.611123 19 1 0 -0.041946 2.947446 0.643270 20 1 0 -1.426940 2.417221 1.655598 21 17 0 -1.565036 -0.686101 0.886395 22 17 0 -2.527746 -0.538170 -0.576780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7832893 0.5369546 0.4771594 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 981.4296149808 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= 1.09D-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) = -1306.12563911 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.9956 ********************************************************************** 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 -- -101.52396-101.51765 -10.26258 -10.19144 -10.18856 Alpha occ. eigenvalues -- -10.17661 -10.17467 -10.16641 -10.16623 -10.16548 Alpha occ. eigenvalues -- -10.16527 -10.16461 -9.49023 -9.48297 -7.25493 Alpha occ. eigenvalues -- -7.24778 -7.23711 -7.23664 -7.22994 -7.22937 Alpha occ. eigenvalues -- -1.31639 -0.96363 -0.90614 -0.87960 -0.77613 Alpha occ. eigenvalues -- -0.76430 -0.73713 -0.69786 -0.63739 -0.61559 Alpha occ. eigenvalues -- -0.58629 -0.58075 -0.55722 -0.52967 -0.51402 Alpha occ. eigenvalues -- -0.47899 -0.46625 -0.44647 -0.43032 -0.42480 Alpha occ. eigenvalues -- -0.41455 -0.39585 -0.39155 -0.37739 -0.34898 Alpha occ. eigenvalues -- -0.34855 -0.30877 -0.29410 -0.26768 -0.26240 Alpha occ. eigenvalues -- -0.21433 -0.19541 Alpha virt. eigenvalues -- -0.01529 -0.00845 -0.00515 -0.00054 0.01343 Alpha virt. eigenvalues -- 0.01725 0.02499 0.03400 0.03600 0.03699 Alpha virt. eigenvalues -- 0.04768 0.04778 0.05746 0.06561 0.06959 Alpha virt. eigenvalues -- 0.07202 0.07486 0.08710 0.09192 0.09862 Alpha virt. eigenvalues -- 0.10620 0.10962 0.11286 0.11821 0.12445 Alpha virt. eigenvalues -- 0.13216 0.13628 0.13926 0.14335 0.14696 Alpha virt. eigenvalues -- 0.15043 0.15834 0.16140 0.16640 0.17026 Alpha virt. eigenvalues -- 0.17056 0.17908 0.18301 0.18586 0.18824 Alpha virt. eigenvalues -- 0.19698 0.19811 0.19921 0.20036 0.20508 Alpha virt. eigenvalues -- 0.21073 0.21493 0.22008 0.22369 0.22589 Alpha virt. eigenvalues -- 0.23249 0.24025 0.24688 0.24932 0.25125 Alpha virt. eigenvalues -- 0.25686 0.26186 0.26680 0.26857 0.27464 Alpha virt. eigenvalues -- 0.27650 0.27876 0.29317 0.29617 0.30546 Alpha virt. eigenvalues -- 0.31085 0.32275 0.33226 0.34020 0.35527 Alpha virt. eigenvalues -- 0.36939 0.37567 0.38581 0.39406 0.40295 Alpha virt. eigenvalues -- 0.40965 0.43099 0.44522 0.44846 0.45841 Alpha virt. eigenvalues -- 0.46143 0.48165 0.49714 0.50901 0.51874 Alpha virt. eigenvalues -- 0.51953 0.52499 0.53408 0.54077 0.54436 Alpha virt. eigenvalues -- 0.55185 0.56563 0.57183 0.57618 0.57909 Alpha virt. eigenvalues -- 0.58583 0.59386 0.59742 0.60696 0.61980 Alpha virt. eigenvalues -- 0.62263 0.63084 0.63311 0.63689 0.65164 Alpha virt. eigenvalues -- 0.65509 0.65758 0.66808 0.67427 0.67905 Alpha virt. eigenvalues -- 0.69139 0.69496 0.69930 0.71557 0.72132 Alpha virt. eigenvalues -- 0.72539 0.74144 0.74721 0.75213 0.76374 Alpha virt. eigenvalues -- 0.78328 0.78904 0.80265 0.80446 0.80898 Alpha virt. eigenvalues -- 0.82313 0.83430 0.84069 0.84638 0.85483 Alpha virt. eigenvalues -- 0.86955 0.87449 0.89527 0.89746 0.90482 Alpha virt. eigenvalues -- 0.92165 0.93445 0.94512 0.95874 0.97540 Alpha virt. eigenvalues -- 1.01669 1.02433 1.04940 1.05942 1.07106 Alpha virt. eigenvalues -- 1.08348 1.09351 1.10580 1.13711 1.14898 Alpha virt. eigenvalues -- 1.16672 1.18758 1.19624 1.21527 1.22803 Alpha virt. eigenvalues -- 1.23278 1.25404 1.27125 1.28922 1.29756 Alpha virt. eigenvalues -- 1.32524 1.32850 1.33907 1.35742 1.36269 Alpha virt. eigenvalues -- 1.36730 1.37392 1.39758 1.40754 1.41680 Alpha virt. eigenvalues -- 1.44119 1.45558 1.45952 1.46668 1.49251 Alpha virt. eigenvalues -- 1.50286 1.51742 1.52749 1.54154 1.54631 Alpha virt. eigenvalues -- 1.57102 1.58966 1.60870 1.63643 1.64768 Alpha virt. eigenvalues -- 1.65796 1.67650 1.69182 1.70828 1.74817 Alpha virt. eigenvalues -- 1.77239 1.78426 1.80465 1.82219 1.86974 Alpha virt. eigenvalues -- 1.89540 1.90582 1.93424 1.96255 1.99637 Alpha virt. eigenvalues -- 2.01744 2.10654 2.12250 2.15740 2.18519 Alpha virt. eigenvalues -- 2.21063 2.22221 2.24329 2.26151 2.29767 Alpha virt. eigenvalues -- 2.32949 2.34293 2.35814 2.36035 2.37434 Alpha virt. eigenvalues -- 2.38043 2.38339 2.43173 2.43917 2.46895 Alpha virt. eigenvalues -- 2.48397 2.51643 2.53344 2.53555 2.56992 Alpha virt. eigenvalues -- 2.58654 2.59441 2.60271 2.62824 2.63984 Alpha virt. eigenvalues -- 2.69231 2.69755 2.70727 2.72677 2.74351 Alpha virt. eigenvalues -- 2.75623 2.76846 2.77420 2.79090 2.80121 Alpha virt. eigenvalues -- 2.81022 2.85064 2.85971 2.86723 2.89300 Alpha virt. eigenvalues -- 2.89843 2.92639 2.92999 2.94052 2.97064 Alpha virt. eigenvalues -- 3.00322 3.00954 3.02541 3.03120 3.06609 Alpha virt. eigenvalues -- 3.09561 3.14374 3.15883 3.16402 3.17319 Alpha virt. eigenvalues -- 3.20254 3.21272 3.23203 3.26873 3.27348 Alpha virt. eigenvalues -- 3.28587 3.29088 3.31500 3.33430 3.36915 Alpha virt. eigenvalues -- 3.38341 3.43109 3.43646 3.46294 3.47126 Alpha virt. eigenvalues -- 3.48583 3.50007 3.51815 3.52831 3.54053 Alpha virt. eigenvalues -- 3.54184 3.55426 3.57034 3.58876 3.61496 Alpha virt. eigenvalues -- 3.62735 3.63691 3.64757 3.65994 3.68711 Alpha virt. eigenvalues -- 3.70274 3.70337 3.74514 3.76055 3.77568 Alpha virt. eigenvalues -- 3.78531 3.78901 3.80166 3.81119 3.83171 Alpha virt. eigenvalues -- 3.86345 3.86539 3.88168 3.90238 3.91174 Alpha virt. eigenvalues -- 3.93656 3.96446 3.98184 3.99159 3.99424 Alpha virt. eigenvalues -- 4.05009 4.07704 4.15733 4.15871 4.19555 Alpha virt. eigenvalues -- 4.21375 4.23369 4.32122 4.40776 4.60245 Alpha virt. eigenvalues -- 4.60519 4.72291 4.85642 4.93739 5.00468 Alpha virt. eigenvalues -- 5.08926 5.13939 5.50612 10.37130 10.49929 Alpha virt. eigenvalues -- 23.60456 23.89361 23.98611 24.09647 24.14423 Alpha virt. eigenvalues -- 24.17086 24.20143 24.24937 24.37203 24.73186 Alpha virt. eigenvalues -- 26.47833 26.75648 27.13442 27.66096 29.07482 Alpha virt. eigenvalues -- 29.60049 216.57484 216.73330 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 20.810010 -2.475972 -6.510914 0.083852 0.357783 -0.107571 2 C -2.475972 18.907996 -13.987038 0.209095 5.262175 -0.452201 3 C -6.510914 -13.987038 32.526324 0.030472 -9.064233 1.318243 4 H 0.083852 0.209095 0.030472 0.594639 0.111019 0.001545 5 C 0.357783 5.262175 -9.064233 0.111019 14.997813 -3.596017 6 C -0.107571 -0.452201 1.318243 0.001545 -3.596017 13.724081 7 C 0.115896 1.020395 -2.108876 0.053025 1.869643 -3.353138 8 C -0.165448 -0.157042 0.157137 -0.016241 -2.144893 1.559287 9 C -0.103955 0.358023 -0.639248 0.003212 1.101196 -1.308366 10 C -1.049011 -0.973080 2.095990 -0.207910 -2.575829 -1.315425 11 H 0.016306 -0.015602 0.035757 0.001918 -0.132440 0.030604 12 H -0.001003 -0.005258 0.007952 -0.000016 0.025272 -0.003276 13 H 0.000420 -0.000016 -0.001032 -0.000000 -0.005897 0.021395 14 H -0.003197 0.001388 0.001381 0.000024 0.044652 -0.098365 15 H -0.011238 -0.016571 0.067015 -0.000073 -0.199198 0.594777 16 H -0.074657 0.078628 0.311400 -0.016615 -0.030922 0.014765 17 C 0.056694 -1.324095 1.796146 -0.005977 -0.847196 0.026437 18 H -0.034167 -0.187202 0.145074 -0.000779 -0.035389 -0.047712 19 H 0.023835 0.089698 -0.149741 0.000816 0.095624 0.026368 20 H -0.016110 -0.143010 0.121275 -0.000501 -0.049463 -0.001528 21 Cl -1.348747 0.562802 -1.559132 0.015999 1.071733 -2.172170 22 Cl -3.869622 -0.641498 2.607706 0.026481 -1.720098 1.777681 7 8 9 10 11 12 1 C 0.115896 -0.165448 -0.103955 -1.049011 0.016306 -0.001003 2 C 1.020395 -0.157042 0.358023 -0.973080 -0.015602 -0.005258 3 C -2.108876 0.157137 -0.639248 2.095990 0.035757 0.007952 4 H 0.053025 -0.016241 0.003212 -0.207910 0.001918 -0.000016 5 C 1.869643 -2.144893 1.101196 -2.575829 -0.132440 0.025272 6 C -3.353138 1.559287 -1.308366 -1.315425 0.030604 -0.003276 7 C 11.064815 -1.085696 1.352462 -3.532625 -0.017669 0.021647 8 C -1.085696 6.572842 -0.275160 1.431798 0.035106 -0.074588 9 C 1.352462 -0.275160 6.507003 -1.090869 -0.091472 0.428492 10 C -3.532625 1.431798 -1.090869 13.156627 0.472627 -0.064851 11 H -0.017669 0.035106 -0.091472 0.472627 0.601867 -0.008679 12 H 0.021647 -0.074588 0.428492 -0.064851 -0.008679 0.606311 13 H -0.068912 0.432953 -0.080549 0.036050 -0.000512 -0.008439 14 H 0.463026 -0.092789 0.036970 -0.019455 0.000138 -0.000489 15 H -0.143295 0.054863 -0.030644 0.037308 -0.000548 0.000150 16 H -0.005145 0.001564 -0.005062 0.008890 -0.000947 0.000006 17 C -0.135488 0.026838 -0.003781 0.100723 -0.003244 0.000655 18 H -0.007814 0.001993 0.001963 0.047369 -0.000500 0.000070 19 H 0.009834 -0.007220 -0.003038 -0.091195 -0.001006 0.000006 20 H -0.004697 0.001356 -0.003820 0.021921 0.000337 0.000000 21 Cl 0.343264 -0.169763 -0.020269 0.686677 0.001666 -0.000483 22 Cl 0.515572 -0.000194 0.011679 -1.211343 0.000417 0.000049 13 14 15 16 17 18 1 C 0.000420 -0.003197 -0.011238 -0.074657 0.056694 -0.034167 2 C -0.000016 0.001388 -0.016571 0.078628 -1.324095 -0.187202 3 C -0.001032 0.001381 0.067015 0.311400 1.796146 0.145074 4 H -0.000000 0.000024 -0.000073 -0.016615 -0.005977 -0.000779 5 C -0.005897 0.044652 -0.199198 -0.030922 -0.847196 -0.035389 6 C 0.021395 -0.098365 0.594777 0.014765 0.026437 -0.047712 7 C -0.068912 0.463026 -0.143295 -0.005145 -0.135488 -0.007814 8 C 0.432953 -0.092789 0.054863 0.001564 0.026838 0.001993 9 C -0.080549 0.036970 -0.030644 -0.005062 -0.003781 0.001963 10 C 0.036050 -0.019455 0.037308 0.008890 0.100723 0.047369 11 H -0.000512 0.000138 -0.000548 -0.000947 -0.003244 -0.000500 12 H -0.008439 -0.000489 0.000150 0.000006 0.000655 0.000070 13 H 0.606666 -0.008287 -0.000539 0.000000 -0.000093 0.000002 14 H -0.008287 0.603883 -0.008399 -0.000001 -0.000039 -0.000023 15 H -0.000539 -0.008399 0.596799 0.000003 0.001802 -0.000016 16 H 0.000000 -0.000001 0.000003 0.604909 -0.028751 0.007402 17 C -0.000093 -0.000039 0.001802 -0.028751 5.756009 0.472591 18 H 0.000002 -0.000023 -0.000016 0.007402 0.472591 0.516148 19 H 0.000002 -0.000001 -0.000008 -0.005722 0.384256 -0.029900 20 H -0.000000 0.000001 -0.000009 -0.001876 0.408037 -0.025270 21 Cl 0.000073 0.001798 -0.022166 -0.063407 -0.291120 0.005394 22 Cl 0.000011 -0.000021 -0.009565 0.107865 0.276583 0.008547 19 20 21 22 1 C 0.023835 -0.016110 -1.348747 -3.869622 2 C 0.089698 -0.143010 0.562802 -0.641498 3 C -0.149741 0.121275 -1.559132 2.607706 4 H 0.000816 -0.000501 0.015999 0.026481 5 C 0.095624 -0.049463 1.071733 -1.720098 6 C 0.026368 -0.001528 -2.172170 1.777681 7 C 0.009834 -0.004697 0.343264 0.515572 8 C -0.007220 0.001356 -0.169763 -0.000194 9 C -0.003038 -0.003820 -0.020269 0.011679 10 C -0.091195 0.021921 0.686677 -1.211343 11 H -0.001006 0.000337 0.001666 0.000417 12 H 0.000006 0.000000 -0.000483 0.000049 13 H 0.000002 -0.000000 0.000073 0.000011 14 H -0.000001 0.000001 0.001798 -0.000021 15 H -0.000008 -0.000009 -0.022166 -0.009565 16 H -0.005722 -0.001876 -0.063407 0.107865 17 C 0.384256 0.408037 -0.291120 0.276583 18 H -0.029900 -0.025270 0.005394 0.008547 19 H 0.557106 -0.033047 -0.012806 0.011412 20 H -0.033047 0.568988 0.034193 -0.012255 21 Cl -0.012806 0.034193 24.746196 -5.329986 22 Cl 0.011412 -0.012255 -5.329986 24.603084 Mulliken charges: 1 1 C 0.306817 2 C -0.111614 3 C -1.201657 4 H 0.116014 5 C 1.464664 6 C -0.639416 7 C -0.366222 8 C -0.086701 9 C -0.144768 10 C 0.035613 11 H 0.075878 12 H 0.076471 13 H 0.076704 14 H 0.077805 15 H 0.089552 16 H 0.097673 17 C -0.666988 18 H 0.162219 19 H 0.134727 20 H 0.135479 21 Cl 0.520257 22 Cl -0.152508 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.306817 2 C -0.013941 3 C -1.085643 5 C 1.464664 6 C -0.549864 7 C -0.288418 8 C -0.009997 9 C -0.068296 10 C 0.111491 17 C -0.234562 21 Cl 0.520257 22 Cl -0.152508 Electronic spatial extent (au): = 2393.2883 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9407 Y= 1.0336 Z= -0.0812 Tot= 1.3999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.2693 YY= -79.4800 ZZ= -86.5455 XY= -1.5481 XZ= 0.1351 YZ= -1.3626 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8377 YY= 3.9516 ZZ= -3.1139 XY= -1.5481 XZ= 0.1351 YZ= -1.3626 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0458 YYY= -6.2684 ZZZ= 1.3692 XYY= -4.6136 XXY= 1.8649 XXZ= 11.6055 XZZ= -13.4119 YZZ= -0.9054 YYZ= 0.7751 XYZ= -3.9404 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2198.3899 YYYY= -657.1284 ZZZZ= -325.2551 XXXY= 14.6001 XXXZ= 18.9690 YYYX= 7.8709 YYYZ= -14.6785 ZZZX= -4.8842 ZZZY= -4.7623 XXYY= -468.3330 XXZZ= -460.5023 YYZZ= -168.9757 XXYZ= -12.3174 YYXZ= 2.7292 ZZXY= 4.6285 N-N= 9.814296149808D+02 E-N=-5.051373321515D+03 KE= 1.311860429278D+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 1.028989665 -0.037308641 1.720257847 2 6 0.015565464 -0.015903205 0.072343753 3 6 0.050094494 -0.014386726 0.049467308 4 1 -0.010833115 0.003258021 -0.009979361 5 6 -0.030042599 0.041325419 -0.004514347 6 6 -0.017583941 0.017407120 -0.060429374 7 6 0.018797432 -0.032113443 -0.052263682 8 6 0.038816094 -0.053475208 0.003893524 9 6 0.021664511 -0.017013877 0.057903488 10 6 -0.013500179 0.027783664 0.055921878 11 1 0.001650494 -0.005353391 -0.009660232 12 1 -0.003955362 0.003788273 -0.010218810 13 1 -0.007254489 0.009043747 -0.000863653 14 1 -0.003565808 0.006132864 0.009376324 15 1 0.002039878 -0.002601724 0.010534273 16 1 -0.000264598 0.000875468 -0.012085373 17 6 -0.006690436 -0.003653306 0.003126874 18 1 -0.003616553 0.014905044 0.004569031 19 1 -0.005172571 -0.000543465 -0.010894106 20 1 0.011710032 -0.000850821 0.000162683 21 17 -0.650559175 -1.761780561 -0.925686332 22 17 -0.436289238 1.820464748 -0.890961714 ------------------------------------------------------------------- Cartesian Forces: Max 1.820464748 RMS 0.439315219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.186281301 RMS 0.201702670 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 --- 0.00393 0.00818 0.01783 0.01998 0.02126 Eigenvalues --- 0.02728 0.02817 0.02830 0.02835 0.02848 Eigenvalues --- 0.02858 0.02861 0.02863 0.02866 0.04043 Eigenvalues --- 0.04156 0.04255 0.05189 0.05765 0.09270 Eigenvalues --- 0.10590 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16188 Eigenvalues --- 0.17418 0.21995 0.22000 0.23442 0.23463 Eigenvalues --- 0.24216 0.24967 0.25163 0.29510 0.29594 Eigenvalues --- 0.32152 0.32196 0.32203 0.32792 0.33247 Eigenvalues --- 0.33253 0.33264 0.33336 0.33385 0.34272 Eigenvalues --- 0.34419 0.49966 0.50227 0.50453 0.56137 Eigenvalues --- 0.56482 0.56733 0.56883 6.15048 9.70073 RFO step: Lambda=-7.13194995D-01 EMin= 3.93415822D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.798 Iteration 1 RMS(Cart)= 0.02839186 RMS(Int)= 0.00026675 Iteration 2 RMS(Cart)= 0.00022940 RMS(Int)= 0.00004533 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90248 0.09953 0.00000 0.04554 0.04556 2.94804 R2 2.90901 0.09713 0.00000 0.04647 0.04654 2.95555 R3 2.08104 1.18628 0.00000 0.13184 0.13199 2.21303 R4 2.09012 1.16423 0.00000 0.13629 0.13645 2.22658 R5 2.86409 -0.08072 0.00000 0.00143 0.00134 2.86543 R6 2.06873 -0.00535 0.00000 -0.00405 -0.00405 2.06469 R7 2.88781 -0.00845 0.00000 -0.00669 -0.00669 2.88112 R8 2.06629 -0.00429 0.00000 -0.00324 -0.00324 2.06305 R9 2.82719 0.00822 0.00000 0.00631 0.00631 2.83350 R10 2.54261 0.05550 0.00000 0.03482 0.03482 2.57743 R11 2.54251 0.05655 0.00000 0.03548 0.03548 2.57799 R12 2.53650 0.05349 0.00000 0.03336 0.03336 2.56986 R13 2.08381 -0.01095 0.00000 -0.00835 -0.00835 2.07546 R14 2.53475 0.05319 0.00000 0.03311 0.03311 2.56786 R15 2.08620 -0.01175 0.00000 -0.00897 -0.00897 2.07723 R16 2.53458 0.05463 0.00000 0.03400 0.03400 2.56858 R17 2.08590 -0.01162 0.00000 -0.00887 -0.00887 2.07703 R18 2.53596 0.05239 0.00000 0.03266 0.03266 2.56862 R19 2.08610 -0.01158 0.00000 -0.00885 -0.00885 2.07726 R20 2.08466 -0.01110 0.00000 -0.00847 -0.00847 2.07618 R21 2.10487 -0.01581 0.00000 -0.01219 -0.01219 2.09268 R22 2.10474 -0.01204 0.00000 -0.00929 -0.00929 2.09545 R23 2.10566 -0.01166 0.00000 -0.00900 -0.00900 2.09666 R24 3.32161 1.12281 0.00000 0.20336 0.20316 3.52477 A1 2.12225 0.24041 0.00000 0.00777 0.00764 2.12988 A2 2.10892 0.26096 0.00000 0.00645 0.00633 2.11524 A3 2.18674 0.24218 0.00000 0.00086 0.00082 2.18756 A4 2.08164 0.27336 0.00000 0.01028 0.01012 2.09176 A5 2.10350 -0.01331 0.00000 -0.01169 -0.01170 2.09180 A6 2.09438 -0.01036 0.00000 0.00299 0.00307 2.09745 A7 2.04600 -0.00690 0.00000 -0.00283 -0.00276 2.04324 A8 2.09421 -0.01553 0.00000 -0.00290 -0.00288 2.09133 A9 1.92960 0.01438 0.00000 0.00526 0.00520 1.93480 A10 2.12546 -0.01549 0.00000 -0.01392 -0.01392 2.11153 A11 2.13231 -0.00647 0.00000 0.00542 0.00547 2.13778 A12 2.02790 -0.01281 0.00000 -0.00671 -0.00668 2.02122 A13 2.07370 -0.01046 0.00000 0.00195 0.00200 2.07570 A14 1.91065 0.01337 0.00000 0.00511 0.00507 1.91572 A15 2.12666 -0.00225 0.00000 -0.00188 -0.00188 2.12478 A16 2.09127 0.00329 0.00000 0.00271 0.00271 2.09398 A17 2.06416 -0.00107 0.00000 -0.00086 -0.00086 2.06330 A18 2.11087 0.00023 0.00000 0.00020 0.00020 2.11108 A19 2.10327 -0.00149 0.00000 -0.00136 -0.00136 2.10192 A20 2.06898 0.00126 0.00000 0.00115 0.00115 2.07014 A21 2.09625 0.00043 0.00000 0.00034 0.00034 2.09659 A22 2.09469 -0.00078 0.00000 -0.00069 -0.00069 2.09400 A23 2.09219 0.00035 0.00000 0.00035 0.00035 2.09254 A24 2.08687 -0.00015 0.00000 -0.00016 -0.00017 2.08671 A25 2.09808 0.00004 0.00000 0.00005 0.00005 2.09813 A26 2.09811 0.00011 0.00000 0.00012 0.00012 2.09823 A27 2.09381 0.00056 0.00000 0.00047 0.00047 2.09428 A28 2.09369 0.00018 0.00000 0.00019 0.00019 2.09388 A29 2.09565 -0.00075 0.00000 -0.00066 -0.00066 2.09499 A30 2.11362 0.00001 0.00000 0.00003 0.00003 2.11366 A31 2.09285 -0.00105 0.00000 -0.00097 -0.00097 2.09187 A32 2.07671 0.00104 0.00000 0.00094 0.00094 2.07765 A33 1.99989 -0.00419 0.00000 -0.00386 -0.00386 1.99604 A34 1.91836 0.00141 0.00000 0.00130 0.00130 1.91966 A35 1.90852 0.00240 0.00000 0.00220 0.00220 1.91072 A36 1.87711 0.00123 0.00000 0.00111 0.00111 1.87822 A37 1.88122 0.00060 0.00000 0.00052 0.00053 1.88174 A38 1.87440 -0.00138 0.00000 -0.00121 -0.00121 1.87319 D1 -2.42488 0.19285 0.00000 -0.00337 -0.00346 -2.42834 D2 0.09189 0.18095 0.00000 -0.00779 -0.00781 0.08407 D3 -0.02999 -0.18274 0.00000 0.00300 0.00298 -0.02701 D4 2.48679 -0.19464 0.00000 -0.00142 -0.00137 2.48541 D5 2.56425 -0.18462 0.00000 -0.00197 -0.00192 2.56234 D6 -0.02824 -0.16951 0.00000 0.00407 0.00407 -0.02418 D7 0.10916 0.16709 0.00000 -0.00479 -0.00477 0.10439 D8 -2.48334 0.18220 0.00000 0.00126 0.00121 -2.48213 D9 0.03225 -0.00108 0.00000 -0.00149 -0.00148 0.03076 D10 2.37082 -0.00737 0.00000 0.00107 0.00111 2.37193 D11 -2.39100 0.00487 0.00000 -0.00288 -0.00291 -2.39390 D12 -0.05242 -0.00142 0.00000 -0.00031 -0.00031 -0.05274 D13 0.66079 0.01684 0.00000 0.00685 0.00680 0.66759 D14 2.77662 0.01657 0.00000 0.00657 0.00652 2.78314 D15 -1.45300 0.01715 0.00000 0.00717 0.00712 -1.44587 D16 -0.58264 -0.01476 0.00000 -0.00420 -0.00414 -0.58678 D17 1.53319 -0.01503 0.00000 -0.00448 -0.00442 1.52877 D18 -2.69642 -0.01445 0.00000 -0.00388 -0.00382 -2.70024 D19 -3.04907 -0.00215 0.00000 -0.00273 -0.00274 -3.05181 D20 -0.93324 -0.00242 0.00000 -0.00300 -0.00302 -0.93625 D21 1.12033 -0.00184 0.00000 -0.00241 -0.00242 1.11791 D22 0.89277 -0.01862 0.00000 -0.00738 -0.00735 0.88542 D23 -2.29991 -0.01929 0.00000 -0.00811 -0.00808 -2.30799 D24 2.13700 0.01825 0.00000 0.00592 0.00587 2.14287 D25 -1.05569 0.01758 0.00000 0.00520 0.00514 -1.05055 D26 -1.75887 0.00219 0.00000 0.00345 0.00346 -1.75540 D27 1.33163 0.00151 0.00000 0.00272 0.00273 1.33437 D28 3.13155 -0.00092 0.00000 -0.00101 -0.00101 3.13053 D29 0.00154 -0.00083 0.00000 -0.00091 -0.00091 0.00062 D30 0.04028 -0.00038 0.00000 -0.00040 -0.00040 0.03989 D31 -3.08973 -0.00029 0.00000 -0.00030 -0.00030 -3.09002 D32 -3.13321 0.00127 0.00000 0.00136 0.00136 -3.13184 D33 0.00580 0.00092 0.00000 0.00098 0.00098 0.00678 D34 -0.04089 0.00058 0.00000 0.00062 0.00062 -0.04027 D35 3.09812 0.00023 0.00000 0.00024 0.00024 3.09836 D36 -0.01477 0.00009 0.00000 0.00009 0.00009 -0.01468 D37 3.13790 0.00003 0.00000 0.00003 0.00003 3.13793 D38 3.11546 -0.00002 0.00000 -0.00003 -0.00002 3.11543 D39 -0.01505 -0.00008 0.00000 -0.00009 -0.00009 -0.01514 D40 -0.01117 -0.00003 0.00000 -0.00002 -0.00002 -0.01119 D41 -3.13562 -0.00015 0.00000 -0.00016 -0.00016 -3.13578 D42 3.11936 0.00003 0.00000 0.00003 0.00003 3.11939 D43 -0.00509 -0.00009 0.00000 -0.00010 -0.00010 -0.00519 D44 0.01062 0.00022 0.00000 0.00024 0.00024 0.01086 D45 -3.12227 -0.00001 0.00000 -0.00001 -0.00001 -3.12228 D46 3.13507 0.00034 0.00000 0.00037 0.00037 3.13545 D47 0.00218 0.00011 0.00000 0.00012 0.00012 0.00230 D48 0.01590 -0.00050 0.00000 -0.00054 -0.00054 0.01536 D49 -3.12313 -0.00014 0.00000 -0.00016 -0.00015 -3.12329 D50 -3.13441 -0.00026 0.00000 -0.00028 -0.00028 -3.13469 D51 0.00975 0.00010 0.00000 0.00010 0.00010 0.00985 Item Value Threshold Converged? Maximum Force 1.186281 0.000450 NO RMS Force 0.201703 0.000300 NO Maximum Displacement 0.141244 0.001800 NO RMS Displacement 0.028491 0.001200 NO Predicted change in Energy=-3.740171D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021845 0.015204 -0.013510 2 6 0 -0.005667 0.006189 1.546416 3 6 0 1.314064 0.004430 0.799729 4 1 0 1.918160 0.908220 0.900149 5 6 0 2.194609 -1.206132 0.885999 6 6 0 2.593554 -1.884091 -0.228219 7 6 0 3.402859 -2.972755 -0.132304 8 6 0 3.841253 -3.391654 1.083762 9 6 0 3.476092 -2.707811 2.200246 10 6 0 2.667247 -1.620314 2.096845 11 1 0 2.395961 -1.068893 3.007566 12 1 0 3.841619 -3.029927 3.185616 13 1 0 4.499828 -4.268088 1.162490 14 1 0 3.711799 -3.509199 -1.040641 15 1 0 2.274162 -1.552427 -1.225325 16 1 0 -0.263528 0.913260 2.098205 17 6 0 -0.446399 -1.237541 2.310201 18 1 0 -0.133932 -2.193248 1.846181 19 1 0 -0.036524 -1.214859 3.340283 20 1 0 -1.552628 -1.246996 2.394896 21 17 0 -0.443435 -0.883012 -0.635530 22 17 0 -0.334473 0.978915 -0.615013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560036 0.000000 3 C 1.564009 1.516322 0.000000 4 H 2.322901 2.220908 1.091720 0.000000 5 C 2.685786 2.597517 1.499422 2.132396 0.000000 6 C 3.239403 3.671299 2.502056 3.086482 1.363915 7 C 4.546494 4.828070 3.754382 4.281619 2.370182 8 C 5.266328 5.153463 4.242729 4.713906 2.743547 9 C 4.954905 4.462727 3.740597 4.146454 2.371599 10 C 3.789424 3.176942 2.480607 2.895980 1.364215 11 H 4.018451 3.009747 2.682735 2.928904 2.135515 12 H 5.868013 5.167842 4.613926 4.942879 3.365576 13 H 6.338382 6.222245 5.341825 5.790336 3.842662 14 H 5.236078 5.733269 4.634834 5.147562 3.364212 15 H 3.032756 3.912730 2.728816 3.270957 2.141013 16 H 2.307435 1.092585 2.236248 2.489001 3.464637 17 C 2.673808 1.524624 2.631206 3.490513 3.000711 18 H 2.889338 2.223474 2.832233 3.837338 2.705264 19 H 3.572282 2.170223 3.124927 3.779221 3.316858 20 H 3.120395 2.164135 3.511203 4.350356 4.039830 21 Cl 1.171085 2.396500 2.436458 3.338257 3.062472 22 Cl 1.178253 2.392923 2.380921 2.715708 3.663840 6 7 8 9 10 6 C 0.000000 7 C 1.359914 0.000000 8 C 2.356012 1.358853 0.000000 9 C 2.711979 2.348691 1.359235 0.000000 10 C 2.341139 2.709119 2.354203 1.359253 0.000000 11 H 3.342738 3.807535 3.344415 2.122381 1.098670 12 H 3.811151 3.347293 2.132753 1.099237 2.133443 13 H 3.354310 2.134882 1.099116 2.135284 3.352920 14 H 2.133420 1.099223 2.131586 3.346808 3.808253 15 H 1.098286 2.118014 3.342216 3.809735 3.346033 16 H 4.626050 5.789532 6.034120 5.206469 3.874073 17 C 4.012844 4.877868 4.952607 4.190432 3.144333 18 H 3.440624 4.126855 4.221322 3.663661 2.870138 19 H 4.483234 5.194076 4.986731 3.983348 3.003484 20 H 4.947468 5.824246 5.950847 5.240219 4.246828 21 Cl 3.223564 4.406160 5.254313 5.170513 4.205453 22 Cl 4.113362 5.460435 6.278885 6.003168 4.808377 11 12 13 14 15 11 H 0.000000 12 H 2.442802 0.000000 13 H 4.250342 2.461569 0.000000 14 H 4.906577 4.255326 2.459814 0.000000 15 H 4.262160 4.908800 4.246182 2.435131 0.000000 16 H 3.439295 5.795120 7.100105 6.724115 4.854414 17 C 2.931513 4.729281 5.913258 5.803377 4.472198 18 H 3.002224 4.277748 5.122902 4.985491 3.955214 19 H 2.459470 4.284669 5.885871 6.205354 5.128158 20 H 3.999805 5.736025 6.875903 6.680918 5.276705 21 Cl 4.622648 6.129608 6.255195 4.932235 2.860299 22 Cl 4.977134 6.924979 7.352620 6.057775 3.685804 16 17 18 19 20 16 H 0.000000 17 C 2.168947 0.000000 18 H 3.119408 1.107396 0.000000 19 H 2.474506 1.108865 1.788596 0.000000 20 H 2.533083 1.109506 1.791418 1.786997 0.000000 21 Cl 3.276015 2.966991 2.823367 4.010336 3.247503 22 Cl 2.714940 3.671795 4.019988 4.532746 3.936767 21 22 21 Cl 0.000000 22 Cl 1.865225 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 -1.633500 -0.132716 -0.079523 2 6 0 -1.189565 1.358841 -0.188574 3 6 0 -0.395602 0.301661 -0.931021 4 1 0 -0.449976 0.344298 -2.020553 5 6 0 1.014049 0.020388 -0.504365 6 6 0 1.414612 -1.228279 -0.129340 7 6 0 2.700493 -1.468136 0.242607 8 6 0 3.613488 -0.461791 0.228758 9 6 0 3.235561 0.780999 -0.171447 10 6 0 1.948678 1.013422 -0.542232 11 1 0 1.664286 2.019591 -0.879603 12 1 0 3.972825 1.595733 -0.202643 13 1 0 4.654423 -0.655255 0.523853 14 1 0 3.005063 -2.480040 0.545225 15 1 0 0.703309 -2.065099 -0.132723 16 1 0 -1.773696 2.057352 -0.792408 17 6 0 -0.573153 2.064829 1.013962 18 1 0 0.105180 1.430945 1.617602 19 1 0 0.004514 2.949996 0.678759 20 1 0 -1.380078 2.430470 1.681932 21 17 0 -1.587130 -0.722292 0.931265 22 17 0 -2.607941 -0.520255 -0.616699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7179798 0.5186394 0.4620174 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 959.0813800695 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= 1.31D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273128/Gau-205725.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999959 -0.008129 -0.001038 0.003969 Ang= -1.04 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) = -1306.60767839 A.U. after 15 cycles NFock= 15 Conv=0.18D-08 -V/T= 1.9975 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 0.725453078 -0.017853123 1.213533168 2 6 0.012583431 -0.014395426 0.045913000 3 6 0.031809886 -0.014004416 0.034659410 4 1 -0.009491232 0.003681885 -0.009831057 5 6 -0.018653535 0.026480672 -0.004451172 6 6 -0.010960688 0.011075058 -0.039307324 7 6 0.012556036 -0.020516485 -0.033272510 8 6 0.025205687 -0.034516072 0.002259320 9 6 0.014226259 -0.010750271 0.036861397 10 6 -0.008521358 0.017127875 0.036556569 11 1 0.001205625 -0.004265442 -0.007773362 12 1 -0.003140205 0.003087277 -0.008098445 13 1 -0.005836553 0.007147714 -0.000636731 14 1 -0.002878732 0.004834294 0.007418101 15 1 0.001379227 -0.002059660 0.008584629 16 1 -0.000592677 0.001636640 -0.010971767 17 6 -0.007393294 -0.001925003 0.001828635 18 1 -0.002646687 0.011343503 0.003340891 19 1 -0.003954760 -0.000616388 -0.008586459 20 1 0.008981724 -0.000893990 0.000209945 21 17 -0.457168010 -1.264775762 -0.657624293 22 17 -0.302163224 1.300157120 -0.610611945 ------------------------------------------------------------------- Cartesian Forces: Max 1.300157120 RMS 0.311659989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.860399320 RMS 0.143257680 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= -4.82D-01 DEPred=-3.74D-01 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0278D-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)= 0.04960181 RMS(Int)= 0.02079705 Iteration 2 RMS(Cart)= 0.01257908 RMS(Int)= 0.00027472 Iteration 3 RMS(Cart)= 0.00010443 RMS(Int)= 0.00025718 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00025718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94804 0.06065 0.09112 0.00000 0.09118 3.03922 R2 2.95555 0.06005 0.09308 0.00000 0.09346 3.04901 R3 2.21303 0.86040 0.26399 0.00000 0.26483 2.47786 R4 2.22658 0.82952 0.27290 0.00000 0.27375 2.50033 R5 2.86543 -0.05547 0.00269 0.00000 0.00222 2.86765 R6 2.06469 -0.00404 -0.00809 0.00000 -0.00809 2.05659 R7 2.88112 -0.00661 -0.01337 0.00000 -0.01337 2.86775 R8 2.06305 -0.00311 -0.00648 0.00000 -0.00648 2.05658 R9 2.83350 0.00448 0.01261 0.00000 0.01261 2.84611 R10 2.57743 0.03404 0.06964 0.00000 0.06965 2.64708 R11 2.57799 0.03489 0.07096 0.00000 0.07097 2.64896 R12 2.56986 0.03288 0.06672 0.00000 0.06672 2.63658 R13 2.07546 -0.00882 -0.01670 0.00000 -0.01670 2.05876 R14 2.56786 0.03239 0.06621 0.00000 0.06620 2.63406 R15 2.07723 -0.00930 -0.01794 0.00000 -0.01794 2.05929 R16 2.56858 0.03348 0.06800 0.00000 0.06799 2.63657 R17 2.07703 -0.00924 -0.01774 0.00000 -0.01774 2.05929 R18 2.56862 0.03192 0.06532 0.00000 0.06532 2.63394 R19 2.07726 -0.00921 -0.01769 0.00000 -0.01769 2.05957 R20 2.07618 -0.00888 -0.01694 0.00000 -0.01694 2.05924 R21 2.09268 -0.01194 -0.02439 0.00000 -0.02439 2.06829 R22 2.09545 -0.00945 -0.01857 0.00000 -0.01857 2.07688 R23 2.09666 -0.00893 -0.01800 0.00000 -0.01800 2.07866 R24 3.52477 0.78681 0.40632 0.00000 0.40524 3.93001 A1 2.12988 0.16766 0.01527 0.00000 0.01443 2.14432 A2 2.11524 0.18025 0.01265 0.00000 0.01192 2.12716 A3 2.18756 0.16866 0.00163 0.00000 0.00137 2.18893 A4 2.09176 0.18805 0.02024 0.00000 0.01925 2.11101 A5 2.09180 -0.01128 -0.02340 0.00000 -0.02345 2.06835 A6 2.09745 -0.00556 0.00615 0.00000 0.00664 2.10410 A7 2.04324 -0.00568 -0.00552 0.00000 -0.00512 2.03813 A8 2.09133 -0.00860 -0.00576 0.00000 -0.00564 2.08569 A9 1.93480 0.01030 0.01041 0.00000 0.01011 1.94491 A10 2.11153 -0.01301 -0.02785 0.00000 -0.02785 2.08369 A11 2.13778 -0.00254 0.01093 0.00000 0.01120 2.14898 A12 2.02122 -0.00918 -0.01337 0.00000 -0.01319 2.00803 A13 2.07570 -0.00480 0.00400 0.00000 0.00429 2.07999 A14 1.91572 0.00939 0.01015 0.00000 0.00994 1.92567 A15 2.12478 -0.00172 -0.00376 0.00000 -0.00377 2.12101 A16 2.09398 0.00252 0.00542 0.00000 0.00541 2.09939 A17 2.06330 -0.00083 -0.00172 0.00000 -0.00169 2.06161 A18 2.11108 0.00020 0.00041 0.00000 0.00042 2.11149 A19 2.10192 -0.00145 -0.00272 0.00000 -0.00272 2.09919 A20 2.07014 0.00125 0.00231 0.00000 0.00230 2.07244 A21 2.09659 0.00035 0.00068 0.00000 0.00067 2.09726 A22 2.09400 -0.00067 -0.00138 0.00000 -0.00137 2.09263 A23 2.09254 0.00032 0.00070 0.00000 0.00070 2.09325 A24 2.08671 -0.00025 -0.00034 0.00000 -0.00036 2.08635 A25 2.09813 0.00012 0.00010 0.00000 0.00011 2.09824 A26 2.09823 0.00014 0.00024 0.00000 0.00025 2.09848 A27 2.09428 0.00054 0.00093 0.00000 0.00092 2.09521 A28 2.09388 0.00014 0.00039 0.00000 0.00039 2.09427 A29 2.09499 -0.00068 -0.00132 0.00000 -0.00131 2.09368 A30 2.11366 0.00000 0.00006 0.00000 0.00008 2.11373 A31 2.09187 -0.00092 -0.00195 0.00000 -0.00195 2.08992 A32 2.07765 0.00091 0.00188 0.00000 0.00187 2.07952 A33 1.99604 -0.00364 -0.00771 0.00000 -0.00770 1.98833 A34 1.91966 0.00124 0.00260 0.00000 0.00260 1.92226 A35 1.91072 0.00234 0.00441 0.00000 0.00441 1.91513 A36 1.87822 0.00093 0.00222 0.00000 0.00222 1.88044 A37 1.88174 0.00039 0.00105 0.00000 0.00106 1.88281 A38 1.87319 -0.00120 -0.00243 0.00000 -0.00244 1.87075 D1 -2.42834 0.13240 -0.00692 0.00000 -0.00747 -2.43581 D2 0.08407 0.12430 -0.01563 0.00000 -0.01580 0.06828 D3 -0.02701 -0.12703 0.00596 0.00000 0.00582 -0.02119 D4 2.48541 -0.13513 -0.00275 0.00000 -0.00251 2.48290 D5 2.56234 -0.12796 -0.00383 0.00000 -0.00348 2.55885 D6 -0.02418 -0.11732 0.00813 0.00000 0.00814 -0.01604 D7 0.10439 0.11657 -0.00954 0.00000 -0.00947 0.09491 D8 -2.48213 0.12721 0.00242 0.00000 0.00215 -2.47998 D9 0.03076 -0.00142 -0.00297 0.00000 -0.00294 0.02783 D10 2.37193 -0.00297 0.00222 0.00000 0.00240 2.37433 D11 -2.39390 0.00026 -0.00581 0.00000 -0.00598 -2.39989 D12 -0.05274 -0.00130 -0.00063 0.00000 -0.00064 -0.05338 D13 0.66759 0.01169 0.01360 0.00000 0.01332 0.68091 D14 2.78314 0.01128 0.01304 0.00000 0.01277 2.79591 D15 -1.44587 0.01194 0.01424 0.00000 0.01398 -1.43189 D16 -0.58678 -0.00937 -0.00829 0.00000 -0.00796 -0.59474 D17 1.52877 -0.00978 -0.00884 0.00000 -0.00851 1.52026 D18 -2.70024 -0.00912 -0.00764 0.00000 -0.00730 -2.70754 D19 -3.05181 -0.00235 -0.00548 0.00000 -0.00554 -3.05735 D20 -0.93625 -0.00275 -0.00603 0.00000 -0.00610 -0.94235 D21 1.11791 -0.00209 -0.00483 0.00000 -0.00488 1.11303 D22 0.88542 -0.01281 -0.01470 0.00000 -0.01450 0.87093 D23 -2.30799 -0.01344 -0.01616 0.00000 -0.01596 -2.32395 D24 2.14287 0.01150 0.01175 0.00000 0.01146 2.15433 D25 -1.05055 0.01086 0.01029 0.00000 0.01000 -1.04054 D26 -1.75540 0.00270 0.00693 0.00000 0.00701 -1.74839 D27 1.33437 0.00206 0.00547 0.00000 0.00555 1.33992 D28 3.13053 -0.00088 -0.00203 0.00000 -0.00202 3.12851 D29 0.00062 -0.00085 -0.00182 0.00000 -0.00182 -0.00119 D30 0.03989 -0.00036 -0.00080 0.00000 -0.00080 0.03909 D31 -3.09002 -0.00032 -0.00059 0.00000 -0.00059 -3.09062 D32 -3.13184 0.00120 0.00272 0.00000 0.00273 -3.12912 D33 0.00678 0.00087 0.00196 0.00000 0.00196 0.00874 D34 -0.04027 0.00056 0.00125 0.00000 0.00125 -0.03902 D35 3.09836 0.00022 0.00048 0.00000 0.00048 3.09883 D36 -0.01468 0.00007 0.00018 0.00000 0.00019 -0.01449 D37 3.13793 0.00000 0.00006 0.00000 0.00006 3.13799 D38 3.11543 0.00002 -0.00005 0.00000 -0.00005 3.11539 D39 -0.01514 -0.00005 -0.00017 0.00000 -0.00017 -0.01531 D40 -0.01119 -0.00001 -0.00005 0.00000 -0.00005 -0.01124 D41 -3.13578 -0.00014 -0.00031 0.00000 -0.00031 -3.13609 D42 3.11939 0.00006 0.00006 0.00000 0.00006 3.11945 D43 -0.00519 -0.00008 -0.00020 0.00000 -0.00020 -0.00540 D44 0.01086 0.00020 0.00048 0.00000 0.00048 0.01135 D45 -3.12228 -0.00002 -0.00002 0.00000 -0.00002 -3.12230 D46 3.13545 0.00034 0.00075 0.00000 0.00075 3.13619 D47 0.00230 0.00012 0.00024 0.00000 0.00024 0.00254 D48 0.01536 -0.00048 -0.00108 0.00000 -0.00108 0.01428 D49 -3.12329 -0.00014 -0.00031 0.00000 -0.00031 -3.12359 D50 -3.13469 -0.00025 -0.00056 0.00000 -0.00056 -3.13525 D51 0.00985 0.00009 0.00021 0.00000 0.00021 0.01006 Item Value Threshold Converged? Maximum Force 0.860399 0.000450 NO RMS Force 0.143258 0.000300 NO Maximum Displacement 0.285275 0.001800 NO RMS Displacement 0.057199 0.001200 NO Predicted change in Energy=-4.736790D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065630 0.046062 -0.040137 2 6 0 -0.017025 0.018243 1.567174 3 6 0 1.301523 0.012586 0.816042 4 1 0 1.892092 0.921341 0.914911 5 6 0 2.189820 -1.200669 0.901264 6 6 0 2.604570 -1.886885 -0.247324 7 6 0 3.440210 -3.000451 -0.156134 8 6 0 3.890835 -3.437938 1.088236 9 6 0 3.511357 -2.746646 2.239205 10 6 0 2.676268 -1.634918 2.142135 11 1 0 2.402755 -1.095773 3.048760 12 1 0 3.873990 -3.071474 3.214301 13 1 0 4.547673 -4.304485 1.160109 14 1 0 3.749378 -3.523133 -1.060973 15 1 0 2.286164 -1.550178 -1.233300 16 1 0 -0.268021 0.927354 2.110240 17 6 0 -0.447436 -1.220592 2.330706 18 1 0 -0.140455 -2.160352 1.861111 19 1 0 -0.030417 -1.202360 3.347389 20 1 0 -1.542935 -1.234282 2.428956 21 17 0 -0.539090 -0.946054 -0.754884 22 17 0 -0.422851 1.129876 -0.709746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.608286 0.000000 3 C 1.613466 1.517497 0.000000 4 H 2.347532 2.210375 1.088293 0.000000 5 C 2.743653 2.607556 1.506096 2.142839 0.000000 6 C 3.302904 3.714118 2.537060 3.121626 1.400772 7 C 4.646032 4.902528 3.820668 4.350203 2.433265 8 C 5.391205 5.238887 4.322585 4.798784 2.816696 9 C 5.078331 4.532738 3.810790 4.222546 2.434458 10 C 3.886644 3.212062 2.522442 2.942017 1.401771 11 H 4.115580 3.048191 2.725106 2.980409 2.160575 12 H 5.985900 5.234441 4.677676 5.015743 3.418549 13 H 6.453712 6.299852 5.412298 5.866983 3.906422 14 H 5.323114 5.799508 4.692174 5.206436 3.417079 15 H 3.082621 3.950605 2.758905 3.298259 2.165134 16 H 2.332758 1.088303 2.230519 2.468792 3.468587 17 C 2.714974 1.517546 2.621792 3.473578 2.999804 18 H 2.913521 2.201797 2.809472 3.810955 2.696754 19 H 3.610420 2.158522 3.107712 3.758071 3.303481 20 H 3.149307 2.154040 3.499587 4.328793 4.033415 21 Cl 1.311229 2.567951 2.602817 3.490849 3.202281 22 Cl 1.323116 2.566084 2.559264 2.835835 3.853939 6 7 8 9 10 6 C 0.000000 7 C 1.395220 0.000000 8 C 2.417429 1.393885 0.000000 9 C 2.782854 2.409798 1.395212 0.000000 10 C 2.403776 2.780347 2.415938 1.393821 0.000000 11 H 3.395697 3.869814 3.397613 2.147035 1.089705 12 H 3.872664 3.398977 2.157483 1.089876 2.155869 13 H 3.406069 2.158581 1.089727 2.159921 3.404867 14 H 2.156367 1.089731 2.155544 3.398641 3.869990 15 H 1.089451 2.143689 3.395311 3.871811 3.398959 16 H 4.661527 5.857908 6.115255 5.272438 3.903216 17 C 4.050300 4.946319 5.028017 4.243732 3.156700 18 H 3.472095 4.194784 4.298937 3.717852 2.879060 19 H 4.509290 5.249101 5.047554 4.019584 2.994309 20 H 4.978972 5.885047 6.014938 5.279120 4.247875 21 Cl 3.320449 4.518172 5.406553 5.349095 4.382439 22 Cl 4.298832 5.682370 6.534948 6.261128 5.038040 11 12 13 14 15 11 H 0.000000 12 H 2.468871 0.000000 13 H 4.296918 2.488749 0.000000 14 H 4.959373 4.300871 2.486160 0.000000 15 H 4.307682 4.961521 4.292905 2.462365 0.000000 16 H 3.479499 5.862237 7.173966 6.782546 4.882755 17 C 2.941900 4.783433 5.985968 5.866723 4.503703 18 H 3.001960 4.333247 5.202619 5.052381 3.979469 19 H 2.453746 4.330784 5.946955 6.253519 5.144924 20 H 3.996475 5.773656 6.937695 6.739957 5.307910 21 Cl 4.810882 6.304531 6.389163 5.012583 2.928465 22 Cl 5.202301 7.177209 7.598338 6.259501 3.846500 16 17 18 19 20 16 H 0.000000 17 C 2.166672 0.000000 18 H 3.100366 1.094490 0.000000 19 H 2.474404 1.099037 1.771689 0.000000 20 H 2.529754 1.099980 1.773980 1.769815 0.000000 21 Cl 3.433959 3.099135 2.911505 4.141629 3.350764 22 Cl 2.831486 3.843131 4.185052 4.696134 4.085987 21 22 21 Cl 0.000000 22 Cl 2.079671 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 -1.661326 -0.089805 -0.083791 2 6 0 -1.140371 1.430293 -0.150819 3 6 0 -0.367891 0.379390 -0.926496 4 1 0 -0.437332 0.462232 -2.009407 5 6 0 1.044237 0.054256 -0.516000 6 6 0 1.428793 -1.251652 -0.186023 7 6 0 2.743899 -1.542791 0.177810 8 6 0 3.704092 -0.532646 0.201282 9 6 0 3.343634 0.767422 -0.154399 10 6 0 2.028322 1.052523 -0.516902 11 1 0 1.766626 2.069387 -0.808383 12 1 0 4.092477 1.559293 -0.156041 13 1 0 4.732656 -0.759983 0.480351 14 1 0 3.023032 -2.564441 0.434383 15 1 0 0.702847 -2.063268 -0.220454 16 1 0 -1.711166 2.149722 -0.734787 17 6 0 -0.503464 2.081779 1.062796 18 1 0 0.148900 1.413868 1.633956 19 1 0 0.094129 2.951440 0.755459 20 1 0 -1.287427 2.449473 1.741147 21 17 0 -1.633876 -0.803460 1.015875 22 17 0 -2.768729 -0.476561 -0.695932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5954393 0.4839716 0.4331851 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 918.9835789529 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= 1.81D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273128/Gau-205725.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999820 -0.017301 -0.002124 0.007484 Ang= -2.17 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) = -1307.17939735 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0003 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 0.357150914 -0.000500283 0.599366241 2 6 0.007796916 -0.011530862 0.004633534 3 6 0.004028832 -0.013068568 0.011997872 4 1 -0.006841104 0.004531382 -0.009645410 5 6 0.001008395 0.000810351 -0.005190184 6 6 0.000835708 -0.000563366 -0.002049915 7 6 0.001192859 -0.000184529 0.000790775 8 6 0.000661050 -0.000784201 -0.000346874 9 6 0.000905007 0.000788777 -0.000518538 10 6 0.000463343 -0.001187201 0.002169339 11 1 0.000228733 -0.001984718 -0.003623304 12 1 -0.001435025 0.001560163 -0.003554456 13 1 -0.002772537 0.003090120 -0.000194633 14 1 -0.001398421 0.002163915 0.003182276 15 1 -0.000137139 -0.000805932 0.004369987 16 1 -0.001278545 0.003280202 -0.008935263 17 6 -0.009029475 0.001475126 -0.000805318 18 1 -0.000541947 0.004107732 0.000438716 19 1 -0.001246144 -0.000371881 -0.003519103 20 1 0.003390993 -0.000855324 0.000409165 21 17 -0.216220944 -0.632300504 -0.317237337 22 17 -0.136761468 0.642329603 -0.271737570 ------------------------------------------------------------------- Cartesian Forces: Max 0.642329603 RMS 0.152761666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.430327443 RMS 0.069135954 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 1.68168. Iteration 1 RMS(Cart)= 0.07383208 RMS(Int)= 0.05622219 Iteration 2 RMS(Cart)= 0.02264651 RMS(Int)= 0.02516331 Iteration 3 RMS(Cart)= 0.01387164 RMS(Int)= 0.00231689 Iteration 4 RMS(Cart)= 0.00167463 RMS(Int)= 0.00068212 Iteration 5 RMS(Cart)= 0.00000314 RMS(Int)= 0.00068212 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03922 0.00431 0.15334 0.00000 0.15340 3.19262 R2 3.04901 0.00565 0.15717 0.00000 0.15814 3.20715 R3 2.47786 0.43033 0.44536 0.00000 0.44737 2.92523 R4 2.50033 0.39988 0.46036 0.00000 0.46238 2.96271 R5 2.86765 -0.02306 0.00373 0.00000 0.00258 2.87023 R6 2.05659 -0.00142 -0.01361 0.00000 -0.01361 2.04299 R7 2.86775 -0.00320 -0.02249 0.00000 -0.02249 2.84526 R8 2.05658 -0.00080 -0.01089 0.00000 -0.01089 2.04568 R9 2.84611 -0.00288 0.02121 0.00000 0.02121 2.86732 R10 2.64708 -0.00335 0.11713 0.00000 0.11716 2.76423 R11 2.64896 -0.00274 0.11935 0.00000 0.11938 2.76834 R12 2.63658 -0.00319 0.11220 0.00000 0.11220 2.74879 R13 2.05876 -0.00416 -0.02808 0.00000 -0.02808 2.03069 R14 2.63406 -0.00377 0.11133 0.00000 0.11130 2.74536 R15 2.05929 -0.00408 -0.03016 0.00000 -0.03016 2.02913 R16 2.63657 -0.00327 0.11433 0.00000 0.11430 2.75087 R17 2.05929 -0.00414 -0.02984 0.00000 -0.02984 2.02945 R18 2.63394 -0.00385 0.10985 0.00000 0.10985 2.74379 R19 2.05957 -0.00412 -0.02975 0.00000 -0.02975 2.02982 R20 2.05924 -0.00405 -0.02849 0.00000 -0.02849 2.03075 R21 2.06829 -0.00387 -0.04102 0.00000 -0.04102 2.02727 R22 2.07688 -0.00374 -0.03123 0.00000 -0.03123 2.04565 R23 2.07866 -0.00333 -0.03027 0.00000 -0.03027 2.04839 R24 3.93001 0.37990 0.68149 0.00000 0.67892 4.60893 A1 2.14432 0.07417 0.02427 0.00000 0.02182 2.16614 A2 2.12716 0.07712 0.02005 0.00000 0.01793 2.14509 A3 2.18893 0.07539 0.00231 0.00000 0.00151 2.19044 A4 2.11101 0.07905 0.03236 0.00000 0.02948 2.14048 A5 2.06835 -0.00777 -0.03943 0.00000 -0.03956 2.02880 A6 2.10410 -0.00037 0.01117 0.00000 0.01257 2.11667 A7 2.03813 -0.00467 -0.00861 0.00000 -0.00754 2.03059 A8 2.08569 0.00116 -0.00949 0.00000 -0.00919 2.07650 A9 1.94491 0.00501 0.01700 0.00000 0.01619 1.96110 A10 2.08369 -0.00878 -0.04683 0.00000 -0.04683 2.03685 A11 2.14898 0.00137 0.01884 0.00000 0.01956 2.16854 A12 2.00803 -0.00420 -0.02219 0.00000 -0.02175 1.98628 A13 2.07999 0.00238 0.00721 0.00000 0.00795 2.08794 A14 1.92567 0.00423 0.01672 0.00000 0.01619 1.94186 A15 2.12101 -0.00086 -0.00634 0.00000 -0.00638 2.11463 A16 2.09939 0.00092 0.00909 0.00000 0.00906 2.10844 A17 2.06161 -0.00009 -0.00285 0.00000 -0.00279 2.05882 A18 2.11149 -0.00004 0.00070 0.00000 0.00073 2.11222 A19 2.09919 -0.00133 -0.00458 0.00000 -0.00459 2.09460 A20 2.07244 0.00137 0.00387 0.00000 0.00386 2.07630 A21 2.09726 0.00022 0.00112 0.00000 0.00109 2.09834 A22 2.09263 -0.00049 -0.00230 0.00000 -0.00229 2.09034 A23 2.09325 0.00028 0.00119 0.00000 0.00120 2.09445 A24 2.08635 -0.00030 -0.00060 0.00000 -0.00066 2.08569 A25 2.09824 0.00020 0.00019 0.00000 0.00022 2.09845 A26 2.09848 0.00010 0.00042 0.00000 0.00045 2.09893 A27 2.09521 0.00050 0.00156 0.00000 0.00153 2.09673 A28 2.09427 0.00010 0.00066 0.00000 0.00067 2.09495 A29 2.09368 -0.00060 -0.00221 0.00000 -0.00219 2.09149 A30 2.11373 -0.00028 0.00013 0.00000 0.00016 2.11389 A31 2.08992 -0.00045 -0.00328 0.00000 -0.00330 2.08663 A32 2.07952 0.00074 0.00315 0.00000 0.00313 2.08266 A33 1.98833 -0.00271 -0.01295 0.00000 -0.01293 1.97541 A34 1.92226 0.00045 0.00437 0.00000 0.00436 1.92662 A35 1.91513 0.00211 0.00741 0.00000 0.00741 1.92254 A36 1.88044 0.00072 0.00374 0.00000 0.00375 1.88419 A37 1.88281 0.00018 0.00179 0.00000 0.00182 1.88463 A38 1.87075 -0.00069 -0.00410 0.00000 -0.00414 1.86660 D1 -2.43581 0.05800 -0.01256 0.00000 -0.01404 -2.44986 D2 0.06828 0.05432 -0.02657 0.00000 -0.02707 0.04120 D3 -0.02119 -0.05840 0.00979 0.00000 0.00940 -0.01178 D4 2.48290 -0.06207 -0.00422 0.00000 -0.00362 2.47928 D5 2.55885 -0.05754 -0.00586 0.00000 -0.00492 2.55393 D6 -0.01604 -0.05207 0.01368 0.00000 0.01375 -0.00229 D7 0.09491 0.05388 -0.01593 0.00000 -0.01576 0.07915 D8 -2.47998 0.05935 0.00361 0.00000 0.00291 -2.47707 D9 0.02783 -0.00179 -0.00494 0.00000 -0.00485 0.02298 D10 2.37433 0.00290 0.00404 0.00000 0.00450 2.37883 D11 -2.39989 -0.00585 -0.01006 0.00000 -0.01050 -2.41039 D12 -0.05338 -0.00117 -0.00108 0.00000 -0.00115 -0.05453 D13 0.68091 0.00500 0.02240 0.00000 0.02166 0.70256 D14 2.79591 0.00438 0.02147 0.00000 0.02071 2.81663 D15 -1.43189 0.00508 0.02351 0.00000 0.02279 -1.40911 D16 -0.59474 -0.00228 -0.01338 0.00000 -0.01249 -0.60723 D17 1.52026 -0.00290 -0.01432 0.00000 -0.01343 1.50683 D18 -2.70754 -0.00220 -0.01228 0.00000 -0.01136 -2.71890 D19 -3.05735 -0.00258 -0.00932 0.00000 -0.00948 -3.06683 D20 -0.94235 -0.00320 -0.01025 0.00000 -0.01042 -0.95277 D21 1.11303 -0.00250 -0.00821 0.00000 -0.00835 1.10468 D22 0.87093 -0.00529 -0.02438 0.00000 -0.02386 0.84707 D23 -2.32395 -0.00584 -0.02684 0.00000 -0.02632 -2.35027 D24 2.15433 0.00240 0.01927 0.00000 0.01852 2.17285 D25 -1.04054 0.00185 0.01682 0.00000 0.01606 -1.02448 D26 -1.74839 0.00341 0.01179 0.00000 0.01203 -1.73636 D27 1.33992 0.00286 0.00934 0.00000 0.00957 1.34949 D28 3.12851 -0.00084 -0.00340 0.00000 -0.00338 3.12513 D29 -0.00119 -0.00092 -0.00306 0.00000 -0.00304 -0.00423 D30 0.03909 -0.00034 -0.00134 0.00000 -0.00134 0.03774 D31 -3.09062 -0.00042 -0.00100 0.00000 -0.00100 -3.09162 D32 -3.12912 0.00108 0.00459 0.00000 0.00460 -3.12452 D33 0.00874 0.00077 0.00330 0.00000 0.00331 0.01205 D34 -0.03902 0.00052 0.00210 0.00000 0.00209 -0.03693 D35 3.09883 0.00022 0.00081 0.00000 0.00080 3.09964 D36 -0.01449 0.00007 0.00031 0.00000 0.00032 -0.01417 D37 3.13799 -0.00004 0.00010 0.00000 0.00011 3.13810 D38 3.11539 0.00013 -0.00008 0.00000 -0.00007 3.11532 D39 -0.01531 0.00002 -0.00029 0.00000 -0.00028 -0.01560 D40 -0.01124 0.00002 -0.00008 0.00000 -0.00008 -0.01132 D41 -3.13609 -0.00014 -0.00053 0.00000 -0.00053 -3.13662 D42 3.11945 0.00012 0.00011 0.00000 0.00011 3.11956 D43 -0.00540 -0.00004 -0.00034 0.00000 -0.00034 -0.00573 D44 0.01135 0.00016 0.00081 0.00000 0.00081 0.01216 D45 -3.12230 -0.00005 -0.00004 0.00000 -0.00004 -3.12234 D46 3.13619 0.00032 0.00125 0.00000 0.00126 3.13745 D47 0.00254 0.00012 0.00040 0.00000 0.00040 0.00295 D48 0.01428 -0.00044 -0.00181 0.00000 -0.00181 0.01247 D49 -3.12359 -0.00013 -0.00052 0.00000 -0.00051 -3.12410 D50 -3.13525 -0.00023 -0.00095 0.00000 -0.00095 -3.13620 D51 0.01006 0.00007 0.00035 0.00000 0.00035 0.01041 Item Value Threshold Converged? Maximum Force 0.430327 0.000450 NO RMS Force 0.069136 0.000300 NO Maximum Displacement 0.488215 0.001800 NO RMS Displacement 0.096765 0.001200 NO Predicted change in Energy=-3.797394D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139573 0.099193 -0.083830 2 6 0 -0.036306 0.037493 1.601343 3 6 0 1.279884 0.024236 0.843445 4 1 0 1.847952 0.940845 0.938284 5 6 0 2.181677 -1.193125 0.927471 6 6 0 2.622879 -1.892923 -0.278894 7 6 0 3.503830 -3.047433 -0.195959 8 6 0 3.976292 -3.515588 1.095622 9 6 0 3.572884 -2.812075 2.304502 10 6 0 2.692598 -1.660622 2.218389 11 1 0 2.416006 -1.141114 3.117519 12 1 0 3.931445 -3.140129 3.262404 13 1 0 4.630373 -4.365176 1.156640 14 1 0 3.812691 -3.547969 -1.094318 15 1 0 2.305264 -1.549142 -1.246204 16 1 0 -0.277055 0.950004 2.128738 17 6 0 -0.450427 -1.192036 2.365366 18 1 0 -0.152656 -2.105752 1.888581 19 1 0 -0.022988 -1.179834 3.359838 20 1 0 -1.527611 -1.212442 2.484644 21 17 0 -0.701448 -1.045366 -0.961596 22 17 0 -0.572935 1.388228 -0.863944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.689461 0.000000 3 C 1.697149 1.518863 0.000000 4 H 2.388169 2.192287 1.082529 0.000000 5 C 2.842713 2.624495 1.517320 2.159935 0.000000 6 C 3.411410 3.785903 2.595915 3.179981 1.462768 7 C 4.815414 5.027885 3.932104 4.464841 2.539417 8 C 5.603401 5.383408 4.456968 4.941092 2.939856 9 C 5.287906 4.651960 3.929020 4.350443 2.540211 10 C 4.051957 3.272806 2.593256 3.019888 1.464944 11 H 4.279951 3.114762 2.796467 3.066970 2.203163 12 H 6.185764 5.347845 4.784907 5.137784 3.507766 13 H 6.649943 6.431108 5.530895 5.995282 4.013793 14 H 5.472044 5.910745 4.788599 5.304821 3.506155 15 H 3.169440 4.013588 2.809547 3.343824 2.206101 16 H 2.374498 1.081103 2.221055 2.435759 3.475833 17 C 2.786120 1.505645 2.605674 3.445038 2.999252 18 H 2.958439 2.165535 2.771521 3.766597 2.684349 19 H 3.675371 2.138776 3.078878 3.723119 3.282855 20 H 3.200640 2.136948 3.479215 4.292121 4.022932 21 Cl 1.547964 2.860709 2.885810 3.748870 3.450046 22 Cl 1.567799 2.861835 2.865064 3.051045 4.178570 6 7 8 9 10 6 C 0.000000 7 C 1.454595 0.000000 8 C 2.520727 1.452781 0.000000 9 C 2.901945 2.512462 1.455698 0.000000 10 C 2.509033 2.900072 2.519797 1.451952 0.000000 11 H 3.484772 3.974487 3.487218 2.188944 1.074629 12 H 3.976011 3.485932 2.199528 1.074133 2.194003 13 H 3.493254 2.198879 1.073938 2.201815 3.492405 14 H 2.195392 1.073769 2.196281 3.485831 3.973753 15 H 1.074594 2.187338 3.484737 3.976100 3.487959 16 H 4.721075 5.973174 6.252984 5.385738 3.955028 17 C 4.114433 5.063499 5.158196 4.337656 3.181160 18 H 3.528008 4.312999 4.434483 3.814647 2.898687 19 H 4.555160 5.345097 5.155256 4.087572 2.984706 20 H 5.032570 5.989008 6.125914 5.348489 4.252285 21 Cl 3.497940 4.720046 5.675861 5.662029 4.691524 22 Cl 4.617517 6.061461 6.970136 6.698464 5.427704 11 12 13 14 15 11 H 0.000000 12 H 2.512689 0.000000 13 H 4.375276 2.534459 0.000000 14 H 5.048094 4.377381 2.530462 0.000000 15 H 4.384157 5.050074 4.371479 2.508130 0.000000 16 H 3.550077 5.977111 7.299244 6.880834 4.929943 17 C 2.963910 4.878580 6.111003 5.974446 4.556840 18 H 3.006466 4.431389 5.340234 5.167364 4.022197 19 H 2.451308 4.414724 6.054276 6.337192 5.174241 20 H 3.994714 5.841419 7.044437 6.839772 5.359434 21 Cl 5.134868 6.610137 6.628452 5.163147 3.061880 22 Cl 5.584209 7.604092 8.016161 6.607029 4.130170 16 17 18 19 20 16 H 0.000000 17 C 2.162033 0.000000 18 H 3.067702 1.072785 0.000000 19 H 2.473129 1.082510 1.743197 0.000000 20 H 2.523239 1.083961 1.744647 1.740953 0.000000 21 Cl 3.702942 3.339641 3.090162 4.376435 3.547821 22 Cl 3.039035 4.135362 4.467766 4.973703 4.346025 21 22 21 Cl 0.000000 22 Cl 2.438941 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 -1.705477 -0.019527 -0.084683 2 6 0 -1.057002 1.540440 -0.068395 3 6 0 -0.317308 0.510605 -0.904599 4 1 0 -0.411887 0.664867 -1.971898 5 6 0 1.098996 0.116545 -0.529020 6 6 0 1.457407 -1.281252 -0.289449 7 6 0 2.820625 -1.657917 0.050562 8 6 0 3.858317 -0.645186 0.140803 9 6 0 3.526427 0.746937 -0.125469 10 6 0 2.164507 1.119774 -0.463594 11 1 0 1.937212 2.148892 -0.673549 12 1 0 4.290683 1.500244 -0.078540 13 1 0 4.865773 -0.923741 0.387347 14 1 0 3.060742 -2.689779 0.225447 15 1 0 0.711078 -2.049687 -0.374617 16 1 0 -1.609403 2.293454 -0.613009 17 6 0 -0.389839 2.096824 1.161360 18 1 0 0.221500 1.378160 1.671903 19 1 0 0.234808 2.941973 0.901809 20 1 0 -1.135849 2.457996 1.859925 21 17 0 -1.719702 -0.966540 1.139718 22 17 0 -3.039391 -0.379686 -0.825596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4120215 0.4315043 0.3888767 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 862.1207707195 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= 3.00D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273128/Gau-205725.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999411 -0.032222 -0.003660 0.011216 Ang= -3.93 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) = -1307.50102974 A.U. after 15 cycles NFock= 15 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 0.107663175 0.001937102 0.183756877 2 6 0.003179713 -0.007646297 -0.037469418 3 6 -0.022182539 -0.012249584 -0.009930009 4 1 -0.002609665 0.006088782 -0.009673378 5 6 0.026167789 -0.031544750 -0.007915045 6 6 0.017298001 -0.017428087 0.048230326 7 6 -0.015021572 0.026851420 0.048343494 8 6 -0.033935272 0.045405189 -0.003286785 9 6 -0.017738699 0.017667413 -0.051620384 10 6 0.013348927 -0.025243962 -0.044643945 11 1 -0.001707430 0.002150167 0.004366756 12 1 0.001733577 -0.001388652 0.005022644 13 1 0.003111984 -0.004538147 0.000490865 14 1 0.001424136 -0.002578317 -0.004942712 15 1 -0.003140423 0.001793167 -0.003664466 16 1 -0.002429456 0.006435244 -0.006025855 17 6 -0.012047509 0.007696694 -0.005238143 18 1 0.003317327 -0.008763397 -0.005467956 19 1 0.003993257 0.000674762 0.005938165 20 1 -0.006579979 -0.000613268 0.001105007 21 17 -0.043382503 -0.164223924 -0.064684950 22 17 -0.020462840 0.159518443 -0.042691088 ------------------------------------------------------------------- Cartesian Forces: Max 0.183756877 RMS 0.043760965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102914740 RMS 0.020490008 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 --- 0.00393 0.00818 0.01833 0.01995 0.02195 Eigenvalues --- 0.02700 0.02817 0.02830 0.02835 0.02848 Eigenvalues --- 0.02858 0.02861 0.02863 0.02866 0.03340 Eigenvalues --- 0.04061 0.04425 0.05301 0.05683 0.08965 Eigenvalues --- 0.10448 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16092 Eigenvalues --- 0.17148 0.21996 0.22000 0.23459 0.23529 Eigenvalues --- 0.24961 0.25211 0.25682 0.29590 0.29693 Eigenvalues --- 0.32159 0.32200 0.32258 0.32804 0.33249 Eigenvalues --- 0.33259 0.33290 0.33352 0.33413 0.34276 Eigenvalues --- 0.34421 0.45048 0.50788 0.51024 0.56142 Eigenvalues --- 0.56645 0.56883 0.58431 1.16663 9.69333 RFO step: Lambda=-6.59652838D-02 EMin= 3.93415701D-03 Quartic linear search produced a step of 0.46695. Iteration 1 RMS(Cart)= 0.08591697 RMS(Int)= 0.02306627 Iteration 2 RMS(Cart)= 0.01447233 RMS(Int)= 0.00141499 Iteration 3 RMS(Cart)= 0.00103091 RMS(Int)= 0.00078206 Iteration 4 RMS(Cart)= 0.00000170 RMS(Int)= 0.00078206 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19262 -0.04711 0.07163 -0.12237 -0.05048 3.14213 R2 3.20715 -0.04533 0.07384 -0.11522 -0.04062 3.16653 R3 2.92523 0.09362 0.20890 0.01715 0.22565 3.15088 R4 2.96271 0.07717 0.21591 0.01687 0.23238 3.19509 R5 2.87023 0.00095 0.00120 0.02067 0.02076 2.89099 R6 2.04299 0.00303 -0.00635 0.00687 0.00052 2.04351 R7 2.84526 0.00207 -0.01050 0.00214 -0.00836 2.83690 R8 2.04568 0.00294 -0.00509 0.00692 0.00184 2.04752 R9 2.86732 -0.01450 0.00990 -0.04147 -0.03157 2.83575 R10 2.76423 -0.05201 0.05471 -0.08581 -0.03109 2.73314 R11 2.76834 -0.05125 0.05574 -0.08383 -0.02808 2.74026 R12 2.74879 -0.05064 0.05239 -0.08325 -0.03086 2.71793 R13 2.03069 0.00480 -0.01311 0.01060 -0.00251 2.02818 R14 2.74536 -0.05092 0.05197 -0.08353 -0.03157 2.71379 R15 2.02913 0.00575 -0.01408 0.01314 -0.00094 2.02819 R16 2.75087 -0.05106 0.05337 -0.08335 -0.02998 2.72089 R17 2.02945 0.00551 -0.01393 0.01249 -0.00144 2.02801 R18 2.74379 -0.05092 0.05130 -0.08396 -0.03266 2.71113 R19 2.02982 0.00548 -0.01389 0.01239 -0.00150 2.02832 R20 2.03075 0.00513 -0.01330 0.01154 -0.00177 2.02899 R21 2.02727 0.01081 -0.01915 0.02772 0.00857 2.03584 R22 2.04565 0.00704 -0.01458 0.01754 0.00295 2.04860 R23 2.04839 0.00667 -0.01414 0.01610 0.00197 2.05036 R24 4.60893 0.10291 0.31702 0.14361 0.46113 5.07006 A1 2.16614 0.00626 0.01019 -0.02658 -0.01629 2.14984 A2 2.14509 0.00279 0.00837 -0.03095 -0.02222 2.12288 A3 2.19044 0.00924 0.00071 -0.03269 -0.03179 2.15865 A4 2.14048 -0.00005 0.01376 -0.04664 -0.03290 2.10758 A5 2.02880 -0.00334 -0.01847 -0.04704 -0.06594 1.96286 A6 2.11667 0.00125 0.00587 -0.01556 -0.00895 2.10771 A7 2.03059 -0.00514 -0.00352 -0.02503 -0.03063 1.99996 A8 2.07650 0.01017 -0.00429 0.06353 0.05870 2.13520 A9 1.96110 0.00104 0.00756 0.02503 0.03003 1.99113 A10 2.03685 -0.00342 -0.02187 -0.06109 -0.08297 1.95389 A11 2.16854 0.00169 0.00913 -0.00522 0.00373 2.17227 A12 1.98628 0.00043 -0.01015 0.00779 -0.00506 1.98122 A13 2.08794 0.00718 0.00371 0.05338 0.05614 2.14407 A14 1.94186 0.00029 0.00756 0.02323 0.02705 1.96891 A15 2.11463 0.00010 -0.00298 -0.00200 -0.00499 2.10964 A16 2.10844 -0.00154 0.00423 -0.00417 0.00004 2.10849 A17 2.05882 0.00142 -0.00130 0.00576 0.00446 2.06327 A18 2.11222 -0.00076 0.00034 -0.00305 -0.00270 2.10952 A19 2.09460 -0.00101 -0.00214 -0.00771 -0.00986 2.08474 A20 2.07630 0.00177 0.00180 0.01080 0.01259 2.08889 A21 2.09834 0.00008 0.00051 0.00054 0.00104 2.09938 A22 2.09034 -0.00030 -0.00107 -0.00242 -0.00349 2.08685 A23 2.09445 0.00023 0.00056 0.00191 0.00248 2.09692 A24 2.08569 -0.00002 -0.00031 -0.00037 -0.00070 2.08499 A25 2.09845 0.00017 0.00010 0.00103 0.00114 2.09959 A26 2.09893 -0.00014 0.00021 -0.00061 -0.00039 2.09854 A27 2.09673 0.00049 0.00071 0.00249 0.00320 2.09993 A28 2.09495 0.00008 0.00031 0.00117 0.00149 2.09643 A29 2.09149 -0.00057 -0.00102 -0.00364 -0.00467 2.08682 A30 2.11389 -0.00120 0.00007 -0.00515 -0.00507 2.10882 A31 2.08663 0.00064 -0.00154 0.00176 0.00021 2.08684 A32 2.08266 0.00056 0.00146 0.00337 0.00483 2.08748 A33 1.97541 -0.00121 -0.00604 -0.01238 -0.01844 1.95697 A34 1.92662 -0.00163 0.00203 -0.00897 -0.00700 1.91961 A35 1.92254 0.00152 0.00346 0.01218 0.01569 1.93823 A36 1.88419 0.00091 0.00175 0.00453 0.00615 1.89034 A37 1.88463 0.00007 0.00085 0.00228 0.00321 1.88784 A38 1.86660 0.00047 -0.00193 0.00327 0.00134 1.86794 D1 -2.44986 0.00798 -0.00656 -0.02928 -0.03658 -2.48644 D2 0.04120 0.00657 -0.01264 -0.08215 -0.09354 -0.05234 D3 -0.01178 -0.01204 0.00439 0.00525 0.00832 -0.00346 D4 2.47928 -0.01345 -0.00169 -0.04762 -0.04864 2.43064 D5 2.55393 -0.00955 -0.00230 -0.02795 -0.02939 2.52454 D6 -0.00229 -0.00666 0.00642 0.05073 0.05572 0.05343 D7 0.07915 0.01114 -0.00736 -0.01945 -0.02545 0.05370 D8 -2.47707 0.01403 0.00136 0.05923 0.05966 -2.41741 D9 0.02298 -0.00191 -0.00226 -0.02750 -0.03060 -0.00763 D10 2.37883 0.00767 0.00210 0.08432 0.08569 2.46452 D11 -2.41039 -0.01076 -0.00490 -0.12656 -0.13092 -2.54131 D12 -0.05453 -0.00118 -0.00054 -0.01474 -0.01463 -0.06916 D13 0.70256 0.00010 0.01011 0.02514 0.03490 0.73747 D14 2.81663 -0.00076 0.00967 0.01591 0.02533 2.84195 D15 -1.40911 -0.00025 0.01064 0.02194 0.03230 -1.37680 D16 -0.60723 0.00322 -0.00583 0.02591 0.02155 -0.58568 D17 1.50683 0.00237 -0.00627 0.01668 0.01197 1.51881 D18 -2.71890 0.00287 -0.00530 0.02270 0.01895 -2.69995 D19 -3.06683 -0.00275 -0.00443 -0.04958 -0.05530 -3.12213 D20 -0.95277 -0.00361 -0.00487 -0.05881 -0.06487 -1.01764 D21 1.10468 -0.00310 -0.00390 -0.05278 -0.05790 1.04678 D22 0.84707 0.00026 -0.01114 -0.03391 -0.04511 0.80195 D23 -2.35027 -0.00013 -0.01229 -0.04243 -0.05476 -2.40503 D24 2.17285 -0.00518 0.00865 -0.03740 -0.03020 2.14265 D25 -1.02448 -0.00558 0.00750 -0.04592 -0.03985 -1.06433 D26 -1.73636 0.00413 0.00562 0.06503 0.07213 -1.66423 D27 1.34949 0.00374 0.00447 0.05651 0.06248 1.41197 D28 3.12513 -0.00080 -0.00158 -0.01410 -0.01567 3.10946 D29 -0.00423 -0.00109 -0.00142 -0.01754 -0.01894 -0.02317 D30 0.03774 -0.00033 -0.00063 -0.00551 -0.00614 0.03160 D31 -3.09162 -0.00061 -0.00047 -0.00895 -0.00941 -3.10103 D32 -3.12452 0.00090 0.00215 0.01669 0.01886 -3.10566 D33 0.01205 0.00064 0.00155 0.01193 0.01351 0.02556 D34 -0.03693 0.00048 0.00098 0.00820 0.00917 -0.02776 D35 3.09964 0.00022 0.00037 0.00345 0.00382 3.10346 D36 -0.01417 0.00008 0.00015 0.00129 0.00143 -0.01274 D37 3.13810 -0.00010 0.00005 -0.00128 -0.00123 3.13687 D38 3.11532 0.00035 -0.00003 0.00457 0.00455 3.11986 D39 -0.01560 0.00016 -0.00013 0.00200 0.00188 -0.01371 D40 -0.01132 0.00006 -0.00004 0.00066 0.00062 -0.01070 D41 -3.13662 -0.00015 -0.00025 -0.00254 -0.00278 -3.13940 D42 3.11956 0.00024 0.00005 0.00321 0.00327 3.12283 D43 -0.00573 0.00002 -0.00016 0.00001 -0.00014 -0.00587 D44 0.01216 0.00008 0.00038 0.00196 0.00236 0.01452 D45 -3.12234 -0.00010 -0.00002 -0.00126 -0.00127 -3.12361 D46 3.13745 0.00030 0.00059 0.00518 0.00578 -3.13996 D47 0.00295 0.00012 0.00019 0.00195 0.00215 0.00510 D48 0.01247 -0.00039 -0.00085 -0.00662 -0.00745 0.00502 D49 -3.12410 -0.00012 -0.00024 -0.00187 -0.00209 -3.12619 D50 -3.13620 -0.00020 -0.00044 -0.00338 -0.00382 -3.14002 D51 0.01041 0.00007 0.00016 0.00137 0.00155 0.01196 Item Value Threshold Converged? Maximum Force 0.102915 0.000450 NO RMS Force 0.020490 0.000300 NO Maximum Displacement 0.363366 0.001800 NO RMS Displacement 0.091261 0.001200 NO Predicted change in Energy=-2.057958D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086568 0.059258 -0.031401 2 6 0 -0.039223 0.023442 1.630285 3 6 0 1.303430 -0.036734 0.899465 4 1 0 1.846276 0.900851 0.914600 5 6 0 2.207346 -1.233275 0.954853 6 6 0 2.619868 -1.908451 -0.255845 7 6 0 3.517536 -3.031064 -0.205420 8 6 0 4.032414 -3.490654 1.053942 9 6 0 3.653196 -2.810176 2.264835 10 6 0 2.754192 -1.693150 2.216684 11 1 0 2.490233 -1.185197 3.125049 12 1 0 4.044815 -3.134464 3.210104 13 1 0 4.703812 -4.327022 1.091605 14 1 0 3.806596 -3.519368 -1.116415 15 1 0 2.256675 -1.560495 -1.203960 16 1 0 -0.269007 0.983838 2.070983 17 6 0 -0.593580 -1.147202 2.389197 18 1 0 -0.330176 -2.087414 1.933962 19 1 0 -0.215273 -1.142899 3.405110 20 1 0 -1.675382 -1.093489 2.452817 21 17 0 -0.669794 -1.200519 -0.954952 22 17 0 -0.464610 1.473462 -0.877455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.662746 0.000000 3 C 1.675655 1.529848 0.000000 4 H 2.310646 2.199354 1.083502 0.000000 5 C 2.811650 2.661319 1.500614 2.164830 0.000000 6 C 3.353662 3.789520 2.563411 3.140154 1.446314 7 C 4.750783 5.034914 3.884463 4.416731 2.508959 8 C 5.544895 5.409184 4.404632 4.907538 2.904557 9 C 5.243299 4.697446 3.882991 4.342789 2.508616 10 C 4.024269 3.330724 2.565832 3.041147 1.450085 11 H 4.260487 3.176991 2.771406 3.106825 2.189084 12 H 6.146180 5.398848 4.738161 5.136796 3.475193 13 H 6.591535 6.458568 5.477782 5.960495 3.977728 14 H 5.398199 5.906453 4.739025 5.244637 3.474762 15 H 3.080468 3.976550 2.766753 3.273369 2.184028 16 H 2.303942 1.081377 2.210561 2.412163 3.506232 17 C 2.751708 1.501221 2.655388 3.510250 3.148005 18 H 2.920650 2.152343 2.818535 3.834810 2.850829 19 H 3.642987 2.131044 3.131824 3.824858 3.446884 20 H 3.166148 2.145020 3.521783 4.329617 4.164014 21 Cl 1.667375 2.929019 2.947351 3.773804 3.453456 22 Cl 1.690768 2.927845 2.926449 2.979856 4.221744 6 7 8 9 10 6 C 0.000000 7 C 1.438267 0.000000 8 C 2.492828 1.436076 0.000000 9 C 2.869617 2.483819 1.439833 0.000000 10 C 2.485518 2.870417 2.493359 1.434668 0.000000 11 H 3.459819 3.943932 3.461638 2.175548 1.073694 12 H 3.942890 3.457530 2.185420 1.073341 2.174850 13 H 3.465246 2.183811 1.073176 2.186570 3.464694 14 H 2.178063 1.073270 2.182262 3.458228 3.943625 15 H 1.073268 2.179318 3.460763 3.942653 3.459180 16 H 4.703729 5.969871 6.289489 5.460384 4.040697 17 C 4.231074 5.213659 5.354856 4.562461 3.396380 18 H 3.678321 4.502480 4.666445 4.061910 3.122292 19 H 4.693259 5.525845 5.392846 4.364068 3.245436 20 H 5.142974 6.147099 6.346825 5.601437 4.476213 21 Cl 3.436829 4.631029 5.602779 5.625502 4.693149 22 Cl 4.619279 6.049783 6.971081 6.721597 5.473739 11 12 13 14 15 11 H 0.000000 12 H 2.494715 0.000000 13 H 4.348091 2.518831 0.000000 14 H 5.017089 4.350134 2.516476 0.000000 15 H 4.351519 5.015853 4.348767 2.499421 0.000000 16 H 3.664584 6.071826 7.341209 6.859221 4.855713 17 C 3.170619 5.112514 6.313269 6.105574 4.604947 18 H 3.191770 4.676045 5.573729 5.335558 4.100731 19 H 2.720292 4.706666 6.299869 6.501325 5.246755 20 H 4.220504 6.120434 7.280299 6.976847 5.389915 21 Cl 5.160661 6.581441 6.545156 5.043927 2.959022 22 Cl 5.640887 7.633874 8.014699 6.574850 4.088630 16 17 18 19 20 16 H 0.000000 17 C 2.178977 0.000000 18 H 3.074915 1.077320 0.000000 19 H 2.511134 1.084073 1.752024 0.000000 20 H 2.537514 1.085002 1.751192 1.743910 0.000000 21 Cl 3.753443 3.345442 3.041011 4.384068 3.554653 22 Cl 2.995210 4.189932 4.538940 5.024727 4.375605 21 22 21 Cl 0.000000 22 Cl 2.682962 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 -1.658894 -0.007933 -0.080541 2 6 0 -1.095573 1.556395 -0.064047 3 6 0 -0.286029 0.539087 -0.870372 4 1 0 -0.438003 0.616134 -1.940392 5 6 0 1.115785 0.144063 -0.508828 6 6 0 1.455611 -1.239066 -0.257234 7 6 0 2.807159 -1.622576 0.050740 8 6 0 3.847664 -0.633918 0.097833 9 6 0 3.529453 0.742786 -0.178838 10 6 0 2.180941 1.127652 -0.481605 11 1 0 1.958959 2.155172 -0.700110 12 1 0 4.301936 1.487819 -0.162803 13 1 0 4.856566 -0.920153 0.325632 14 1 0 3.035244 -2.654450 0.238150 15 1 0 0.689234 -1.988619 -0.309582 16 1 0 -1.704818 2.221261 -0.660830 17 6 0 -0.576986 2.172459 1.202916 18 1 0 0.040733 1.490046 1.762695 19 1 0 0.011080 3.053612 0.972779 20 1 0 -1.392560 2.493014 1.842691 21 17 0 -1.621689 -1.005252 1.255165 22 17 0 -3.041438 -0.443426 -0.950951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3199854 0.4283730 0.3895750 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 850.7061177145 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= 2.75D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273128/Gau-205725.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999959 0.004194 0.000792 -0.008040 Ang= 1.04 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) = -1307.57094525 A.U. after 13 cycles NFock= 13 Conv=0.44D-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 0.055392153 0.000615846 0.096512075 2 6 0.001185477 0.000050644 -0.045725840 3 6 -0.032698337 -0.002488729 -0.017210219 4 1 -0.001198591 0.003067877 -0.003948581 5 6 0.022280469 -0.028546406 -0.004791776 6 6 0.015531461 -0.013522267 0.039851470 7 6 -0.011821943 0.021541474 0.038457966 8 6 -0.028551729 0.036633203 -0.001003887 9 6 -0.015661215 0.013257847 -0.040380444 10 6 0.008522151 -0.019087337 -0.038934625 11 1 -0.002127511 0.002566240 0.005477291 12 1 0.002389921 -0.001994627 0.005530942 13 1 0.003795229 -0.004955883 0.000336106 14 1 0.001684199 -0.002993288 -0.005359048 15 1 -0.002671378 0.001284238 -0.004833667 16 1 -0.001286335 0.003473634 -0.001879934 17 6 -0.002525050 0.004176015 -0.003807028 18 1 0.002205237 -0.007431678 -0.003010652 19 1 0.003380305 -0.000512722 0.005532342 20 1 -0.005055216 0.000953683 -0.000602898 21 17 -0.012529868 -0.055754233 -0.013979252 22 17 -0.000239425 0.049666468 -0.006230341 ------------------------------------------------------------------- Cartesian Forces: Max 0.096512075 RMS 0.022636479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047008908 RMS 0.012204223 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= -6.99D-02 DEPred=-2.06D-02 R= 3.40D+00 TightC=F SS= 1.41D+00 RLast= 6.58D-01 DXNew= 8.4853D-01 1.9729D+00 Trust test= 3.40D+00 RLast= 6.58D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00393 0.00818 0.01782 0.02001 0.02222 Eigenvalues --- 0.02695 0.02816 0.02831 0.02835 0.02848 Eigenvalues --- 0.02858 0.02861 0.02863 0.02866 0.03475 Eigenvalues --- 0.03985 0.04605 0.05398 0.05659 0.09021 Eigenvalues --- 0.10289 0.15127 0.15993 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16023 Eigenvalues --- 0.16646 0.18256 0.21998 0.22001 0.23465 Eigenvalues --- 0.23751 0.24978 0.25227 0.25943 0.29605 Eigenvalues --- 0.30280 0.32161 0.32202 0.32263 0.32882 Eigenvalues --- 0.33249 0.33259 0.33292 0.33357 0.33421 Eigenvalues --- 0.34276 0.34422 0.50693 0.50900 0.56142 Eigenvalues --- 0.56592 0.56877 0.56993 1.15774 9.69283 RFO step: Lambda=-3.87568883D-02 EMin= 3.93454577D-03 Quartic linear search produced a step of 1.30864. Iteration 1 RMS(Cart)= 0.14801356 RMS(Int)= 0.03563199 Iteration 2 RMS(Cart)= 0.02498202 RMS(Int)= 0.01057208 Iteration 3 RMS(Cart)= 0.00750331 RMS(Int)= 0.00489418 Iteration 4 RMS(Cart)= 0.00008513 RMS(Int)= 0.00489373 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00489373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14213 -0.04701 -0.06607 -0.15200 -0.21482 2.92731 R2 3.16653 -0.04586 -0.05315 -0.15329 -0.20285 2.96368 R3 3.15088 0.02408 0.29530 -0.04943 0.24383 3.39471 R4 3.19509 0.01431 0.30410 -0.05129 0.25075 3.44584 R5 2.89099 -0.00595 0.02717 -0.03912 -0.01897 2.87203 R6 2.04351 0.00259 0.00068 0.00513 0.00581 2.04932 R7 2.83690 0.00198 -0.01094 0.00306 -0.00788 2.82901 R8 2.04752 0.00200 0.00241 0.00225 0.00466 2.05218 R9 2.83575 -0.00754 -0.04131 -0.00244 -0.04375 2.79200 R10 2.73314 -0.04046 -0.04069 -0.04745 -0.08815 2.64499 R11 2.74026 -0.04131 -0.03675 -0.05206 -0.08882 2.65144 R12 2.71793 -0.03943 -0.04038 -0.04571 -0.08608 2.63185 R13 2.02818 0.00559 -0.00328 0.01639 0.01311 2.04129 R14 2.71379 -0.03903 -0.04131 -0.04355 -0.08485 2.62894 R15 2.02819 0.00636 -0.00123 0.01821 0.01698 2.04516 R16 2.72089 -0.04002 -0.03923 -0.04687 -0.08610 2.63479 R17 2.02801 0.00625 -0.00189 0.01819 0.01631 2.04432 R18 2.71113 -0.03871 -0.04274 -0.04260 -0.08535 2.62578 R19 2.02832 0.00635 -0.00196 0.01889 0.01693 2.04525 R20 2.02899 0.00637 -0.00231 0.02016 0.01785 2.04684 R21 2.03584 0.00830 0.01121 0.01473 0.02595 2.06179 R22 2.04860 0.00636 0.00387 0.01490 0.01876 2.06737 R23 2.05036 0.00505 0.00258 0.00790 0.01047 2.06083 R24 5.07006 0.03791 0.60346 -0.02794 0.57800 5.64806 A1 2.14984 -0.00384 -0.02132 -0.02848 -0.04807 2.10177 A2 2.12288 -0.00401 -0.02907 -0.00509 -0.03045 2.09243 A3 2.15865 -0.00183 -0.04160 -0.03328 -0.07499 2.08366 A4 2.10758 -0.00524 -0.04306 -0.00264 -0.04341 2.06416 A5 1.96286 -0.00037 -0.08629 -0.03957 -0.12803 1.83482 A6 2.10771 0.00156 -0.01172 -0.03302 -0.03847 2.06925 A7 1.99996 -0.00133 -0.04009 0.01836 -0.03487 1.96509 A8 2.13520 0.00402 0.07681 0.02089 0.09332 2.22852 A9 1.99113 -0.00009 0.03929 0.02286 0.04344 2.03457 A10 1.95389 -0.00046 -0.10857 -0.06435 -0.17350 1.78039 A11 2.17227 0.00118 0.00488 -0.03002 -0.02265 2.14962 A12 1.98122 0.00049 -0.00662 0.02661 0.00149 1.98271 A13 2.14407 0.00314 0.07346 0.02876 0.09480 2.23888 A14 1.96891 0.00004 0.03540 0.03105 0.03826 2.00716 A15 2.10964 0.00257 -0.00654 0.01813 0.01155 2.12119 A16 2.10849 -0.00384 0.00005 -0.02310 -0.02307 2.08542 A17 2.06327 0.00128 0.00583 0.00457 0.01024 2.07351 A18 2.10952 -0.00072 -0.00354 -0.00316 -0.00676 2.10276 A19 2.08474 0.00028 -0.01291 0.00423 -0.00866 2.07608 A20 2.08889 0.00043 0.01648 -0.00104 0.01546 2.10435 A21 2.09938 -0.00008 0.00135 -0.00027 0.00105 2.10043 A22 2.08685 0.00011 -0.00457 0.00115 -0.00342 2.08343 A23 2.09692 -0.00002 0.00324 -0.00083 0.00240 2.09932 A24 2.08499 0.00025 -0.00092 0.00247 0.00150 2.08648 A25 2.09959 -0.00002 0.00149 -0.00067 0.00080 2.10039 A26 2.09854 -0.00022 -0.00051 -0.00169 -0.00222 2.09631 A27 2.09993 -0.00030 0.00418 -0.00373 0.00039 2.10032 A28 2.09643 0.00003 0.00194 -0.00013 0.00182 2.09825 A29 2.08682 0.00028 -0.00611 0.00387 -0.00223 2.08459 A30 2.10882 -0.00041 -0.00664 0.00067 -0.00606 2.10275 A31 2.08684 0.00021 0.00028 -0.00185 -0.00155 2.08529 A32 2.08748 0.00020 0.00631 0.00116 0.00749 2.09498 A33 1.95697 0.00065 -0.02412 0.00388 -0.02037 1.93660 A34 1.91961 -0.00020 -0.00917 0.00595 -0.00342 1.91620 A35 1.93823 -0.00139 0.02053 -0.01622 0.00436 1.94259 A36 1.89034 -0.00056 0.00805 -0.01233 -0.00466 1.88568 A37 1.88784 0.00039 0.00421 0.00472 0.00905 1.89689 A38 1.86794 0.00116 0.00175 0.01452 0.01626 1.88420 D1 -2.48644 0.00215 -0.04787 0.01899 -0.03272 -2.51915 D2 -0.05234 0.00354 -0.12241 -0.03994 -0.15543 -0.20777 D3 -0.00346 -0.00403 0.01089 0.01744 0.02287 0.01941 D4 2.43064 -0.00264 -0.06365 -0.04149 -0.09985 2.33079 D5 2.52454 -0.00080 -0.03846 -0.05028 -0.08260 2.44194 D6 0.05343 -0.00191 0.07291 0.03872 0.10327 0.15669 D7 0.05370 0.00381 -0.03330 -0.04518 -0.07147 -0.01776 D8 -2.41741 0.00270 0.07807 0.04382 0.11440 -2.30301 D9 -0.00763 -0.00093 -0.04005 -0.03259 -0.07661 -0.08424 D10 2.46452 0.00468 0.11214 0.11323 0.22283 2.68735 D11 -2.54131 -0.00527 -0.17133 -0.14830 -0.31812 -2.85943 D12 -0.06916 0.00035 -0.01914 -0.00248 -0.01868 -0.08784 D13 0.73747 -0.00216 0.04568 0.01131 0.05437 0.79184 D14 2.84195 -0.00258 0.03315 0.00235 0.03311 2.87506 D15 -1.37680 -0.00213 0.04227 0.01403 0.05385 -1.32296 D16 -0.58568 0.00307 0.02820 0.04167 0.07696 -0.50871 D17 1.51881 0.00265 0.01567 0.03271 0.05570 1.57451 D18 -2.69995 0.00310 0.02480 0.04438 0.07645 -2.62351 D19 -3.12213 -0.00085 -0.07236 -0.07211 -0.14935 3.01171 D20 -1.01764 -0.00126 -0.08489 -0.08107 -0.17061 -1.18825 D21 1.04678 -0.00082 -0.07576 -0.06939 -0.14987 0.89691 D22 0.80195 0.00299 -0.05904 -0.00648 -0.06326 0.73870 D23 -2.40503 0.00306 -0.07166 -0.01373 -0.08297 -2.48799 D24 2.14265 -0.00370 -0.03952 -0.02876 -0.07635 2.06630 D25 -1.06433 -0.00363 -0.05215 -0.03600 -0.09606 -1.16039 D26 -1.66423 0.00203 0.09439 0.11466 0.21462 -1.44961 D27 1.41197 0.00210 0.08177 0.10741 0.19491 1.60689 D28 3.10946 -0.00059 -0.02051 -0.02727 -0.04800 3.06146 D29 -0.02317 -0.00068 -0.02478 -0.03065 -0.05558 -0.07874 D30 0.03160 -0.00046 -0.00804 -0.01917 -0.02720 0.00440 D31 -3.10103 -0.00056 -0.01231 -0.02255 -0.03478 -3.13580 D32 -3.10566 0.00035 0.02468 0.02733 0.05190 -3.05376 D33 0.02556 0.00039 0.01767 0.02490 0.04256 0.06812 D34 -0.02776 0.00047 0.01200 0.02081 0.03282 0.00507 D35 3.10346 0.00051 0.00500 0.01838 0.02349 3.12694 D36 -0.01274 0.00019 0.00187 0.00739 0.00911 -0.00363 D37 3.13687 0.00003 -0.00161 0.00087 -0.00081 3.13606 D38 3.11986 0.00029 0.00595 0.01081 0.01669 3.13655 D39 -0.01371 0.00013 0.00246 0.00429 0.00677 -0.00695 D40 -0.01070 0.00012 0.00082 0.00331 0.00411 -0.00659 D41 -3.13940 -0.00013 -0.00364 -0.00610 -0.00971 3.13407 D42 3.12283 0.00028 0.00428 0.00987 0.01410 3.13693 D43 -0.00587 0.00003 -0.00018 0.00046 0.00028 -0.00559 D44 0.01452 -0.00011 0.00309 -0.00164 0.00155 0.01606 D45 -3.12361 -0.00022 -0.00166 -0.00710 -0.00868 -3.13229 D46 -3.13996 0.00014 0.00756 0.00778 0.01536 -3.12460 D47 0.00510 0.00003 0.00281 0.00232 0.00513 0.01023 D48 0.00502 -0.00020 -0.00975 -0.01073 -0.02039 -0.01537 D49 -3.12619 -0.00024 -0.00273 -0.00828 -0.01095 -3.13714 D50 -3.14002 -0.00009 -0.00500 -0.00530 -0.01024 3.13293 D51 0.01196 -0.00013 0.00203 -0.00285 -0.00080 0.01116 Item Value Threshold Converged? Maximum Force 0.047009 0.000450 NO RMS Force 0.012204 0.000300 NO Maximum Displacement 0.616299 0.001800 NO RMS Displacement 0.160114 0.001200 NO Predicted change in Energy=-1.086363D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047194 -0.024740 0.136797 2 6 0 -0.018906 0.000043 1.684254 3 6 0 1.340236 -0.134201 1.017517 4 1 0 1.826004 0.817791 0.825000 5 6 0 2.236577 -1.308490 0.994826 6 6 0 2.590983 -1.935838 -0.205133 7 6 0 3.511589 -2.980880 -0.210871 8 6 0 4.093763 -3.411223 0.977091 9 6 0 3.755538 -2.783696 2.175344 10 6 0 2.829218 -1.748086 2.188211 11 1 0 2.573196 -1.261311 3.121321 12 1 0 4.208325 -3.103951 3.104749 13 1 0 4.803613 -4.227559 0.973498 14 1 0 3.768760 -3.456601 -1.148329 15 1 0 2.140230 -1.595700 -1.125987 16 1 0 -0.257468 1.026320 1.940933 17 6 0 -0.804104 -1.065175 2.384205 18 1 0 -0.585415 -2.049187 1.966727 19 1 0 -0.541404 -1.081627 3.446072 20 1 0 -1.876461 -0.882940 2.305934 21 17 0 -0.522612 -1.463781 -0.775094 22 17 0 -0.226079 1.510105 -0.809023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549066 0.000000 3 C 1.568313 1.519811 0.000000 4 H 2.085101 2.193335 1.085966 0.000000 5 C 2.679109 2.697179 1.477463 2.172207 0.000000 6 C 3.200011 3.758848 2.511003 3.037901 1.399668 7 C 4.567457 4.994176 3.785141 4.283005 2.424097 8 C 5.343134 5.389885 4.280470 4.801086 2.805520 9 C 5.051665 4.715591 3.767502 4.303166 2.424272 10 C 3.862366 3.379606 2.488417 3.073842 1.403080 11 H 4.100874 3.221051 2.686365 3.186542 2.153490 12 H 5.967017 5.433422 4.626218 5.123746 3.400478 13 H 6.402130 6.452479 5.362136 5.860356 3.887299 14 H 5.222956 5.858184 4.650479 5.093011 3.399276 15 H 2.905742 3.886607 2.714881 3.119300 2.142340 16 H 2.110083 1.084454 2.179946 2.372687 3.544956 17 C 2.618789 1.497050 2.707904 3.590842 3.351913 18 H 2.801289 2.144777 2.876856 3.916381 3.075201 19 H 3.523458 2.132373 3.214975 4.010290 3.711772 20 H 3.023592 2.148640 3.545104 4.335192 4.337876 21 Cl 1.796403 2.906010 2.907136 3.644430 3.281746 22 Cl 1.823459 2.922266 2.914332 2.713001 4.154879 6 7 8 9 10 6 C 0.000000 7 C 1.392717 0.000000 8 C 2.415112 1.391178 0.000000 9 C 2.782395 2.406743 1.394272 0.000000 10 C 2.412489 2.782266 2.414935 1.389504 0.000000 11 H 3.394201 3.865359 3.395875 2.147198 1.083140 12 H 3.864662 3.390269 2.152782 1.082301 2.140175 13 H 3.396600 2.150875 1.081806 2.151194 3.394340 14 H 2.142311 1.082254 2.150604 3.391132 3.864487 15 H 1.080205 2.153320 3.396374 3.862556 3.388485 16 H 4.636125 5.907089 6.289196 5.538536 4.157656 17 C 4.357676 5.387908 5.610081 4.877220 3.702137 18 H 3.849588 4.732381 4.972849 4.407596 3.435031 19 H 4.885982 5.779891 5.745229 4.793276 3.658890 20 H 5.231835 6.306087 6.618278 5.945530 4.785995 21 Cl 3.200338 4.346805 5.307881 5.361886 4.482942 22 Cl 4.491663 5.873405 6.787540 6.572399 5.379038 11 12 13 14 15 11 H 0.000000 12 H 2.463584 0.000000 13 H 4.287952 2.481752 0.000000 14 H 4.947583 4.290251 2.483434 0.000000 15 H 4.282394 4.944793 4.292800 2.472966 0.000000 16 H 3.826124 6.193296 7.358921 6.771309 4.693606 17 C 3.462364 5.458960 6.590695 6.253703 4.612159 18 H 3.454079 5.038608 5.896900 5.535633 4.147249 19 H 3.136636 5.173609 6.676804 6.732498 5.325331 20 H 4.539545 6.526532 7.588494 7.100998 5.331033 21 Cl 4.980670 6.334439 6.250177 4.746210 2.689100 22 Cl 5.564556 7.501404 7.835557 6.382948 3.917385 16 17 18 19 20 16 H 0.000000 17 C 2.206729 0.000000 18 H 3.093050 1.091051 0.000000 19 H 2.605668 1.094003 1.768211 0.000000 20 H 2.529751 1.090543 1.772566 1.766852 0.000000 21 Cl 3.694280 3.196763 2.804323 4.238471 3.415115 22 Cl 2.792363 4.142811 4.527965 4.992227 4.260678 21 22 21 Cl 0.000000 22 Cl 2.988825 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 -1.551423 0.001024 -0.084801 2 6 0 -1.217261 1.512923 -0.130663 3 6 0 -0.285547 0.541544 -0.836467 4 1 0 -0.547320 0.365205 -1.875554 5 6 0 1.095021 0.165927 -0.467901 6 6 0 1.432772 -1.152809 -0.142432 7 6 0 2.757558 -1.501242 0.108957 8 6 0 3.762666 -0.542235 0.035204 9 6 0 3.436536 0.771176 -0.300334 10 6 0 2.115012 1.126602 -0.541099 11 1 0 1.867733 2.147465 -0.805453 12 1 0 4.210908 1.524150 -0.369271 13 1 0 4.790773 -0.811433 0.237276 14 1 0 2.997875 -2.525165 0.364114 15 1 0 0.650073 -1.895476 -0.090730 16 1 0 -1.953039 1.945215 -0.799838 17 6 0 -0.981187 2.233187 1.160323 18 1 0 -0.327444 1.655585 1.815600 19 1 0 -0.499911 3.195966 0.964687 20 1 0 -1.918382 2.425958 1.683572 21 17 0 -1.342109 -0.931106 1.436508 22 17 0 -2.931782 -0.655015 -1.079398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2544184 0.4443694 0.4123727 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 856.3541585987 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= 2.07D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273128/Gau-205725.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999246 0.030496 -0.000635 -0.024020 Ang= 4.45 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) = -1307.60192243 A.U. after 14 cycles NFock= 14 Conv=0.30D-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 0.014467646 -0.010511605 0.013636050 2 6 -0.013225924 0.014957841 -0.035266238 3 6 -0.023667839 0.012328917 -0.033277023 4 1 0.006976809 0.000242179 0.012875992 5 6 0.006759755 -0.008219136 0.006131037 6 6 0.002455798 0.001422769 0.004478043 7 6 -0.001651700 0.001632235 0.000761756 8 6 -0.001906228 0.002520246 0.001510834 9 6 -0.000681146 -0.001576878 -0.000939406 10 6 -0.001143268 0.000356272 -0.005559496 11 1 -0.000189718 0.000051572 0.000664388 12 1 0.000663863 -0.000784470 0.000557811 13 1 0.000978765 -0.000523206 -0.000169180 14 1 0.000539823 -0.000641944 -0.000594582 15 1 0.001643501 -0.000876676 -0.001289629 16 1 0.001613587 -0.001323899 0.011383692 17 6 0.008452278 -0.005725437 0.008474923 18 1 -0.001287832 0.000220403 0.001646486 19 1 -0.001050763 -0.001340063 0.000191392 20 1 0.000303963 0.001331337 -0.001453709 21 17 -0.002584088 0.009958352 0.005958094 22 17 0.002532718 -0.013498807 0.010278764 ------------------------------------------------------------------- Cartesian Forces: Max 0.035266238 RMS 0.008860695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016904878 RMS 0.003803495 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= -3.10D-02 DEPred=-1.09D-02 R= 2.85D+00 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 1.4270D+00 3.1840D+00 Trust test= 2.85D+00 RLast= 1.06D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00394 0.00815 0.01686 0.02012 0.02294 Eigenvalues --- 0.02682 0.02817 0.02832 0.02835 0.02849 Eigenvalues --- 0.02858 0.02861 0.02863 0.02866 0.03852 Eigenvalues --- 0.03932 0.04548 0.05503 0.05694 0.09679 Eigenvalues --- 0.09917 0.10461 0.15326 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16020 Eigenvalues --- 0.16050 0.17182 0.22000 0.22004 0.23457 Eigenvalues --- 0.23941 0.24945 0.25042 0.25934 0.29586 Eigenvalues --- 0.30393 0.32159 0.32202 0.32282 0.33043 Eigenvalues --- 0.33250 0.33259 0.33303 0.33364 0.33546 Eigenvalues --- 0.34275 0.34420 0.50406 0.50568 0.56140 Eigenvalues --- 0.56629 0.56875 0.59202 1.15496 9.69250 RFO step: Lambda=-1.35778325D-02 EMin= 3.93536401D-03 Quartic linear search produced a step of -0.16382. Iteration 1 RMS(Cart)= 0.11126183 RMS(Int)= 0.00429576 Iteration 2 RMS(Cart)= 0.00615204 RMS(Int)= 0.00122648 Iteration 3 RMS(Cart)= 0.00001834 RMS(Int)= 0.00122641 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00122641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92731 -0.01690 0.03519 -0.08766 -0.05191 2.87540 R2 2.96368 -0.01434 0.03323 -0.08179 -0.04842 2.91526 R3 3.39471 -0.00668 -0.03994 0.02124 -0.01691 3.37780 R4 3.44584 -0.01355 -0.04108 0.02099 -0.01828 3.42756 R5 2.87203 0.00021 0.00311 0.00167 0.00407 2.87610 R6 2.04932 0.00109 -0.00095 0.00410 0.00315 2.05247 R7 2.82901 0.00470 0.00129 0.01308 0.01437 2.84338 R8 2.05218 0.00105 -0.00076 0.00381 0.00304 2.05522 R9 2.79200 0.00972 0.00717 0.01632 0.02349 2.81549 R10 2.64499 -0.00190 0.01444 -0.02181 -0.00737 2.63762 R11 2.65144 -0.00315 0.01455 -0.02372 -0.00917 2.64227 R12 2.63185 -0.00175 0.01410 -0.02089 -0.00679 2.62506 R13 2.04129 0.00014 -0.00215 0.00325 0.00110 2.04239 R14 2.62894 -0.00118 0.01390 -0.01986 -0.00596 2.62299 R15 2.04516 0.00093 -0.00278 0.00588 0.00310 2.04826 R16 2.63479 -0.00319 0.01410 -0.02305 -0.00894 2.62585 R17 2.04432 0.00104 -0.00267 0.00603 0.00335 2.04767 R18 2.62578 -0.00011 0.01398 -0.01836 -0.00438 2.62140 R19 2.04525 0.00099 -0.00277 0.00597 0.00320 2.04845 R20 2.04684 0.00064 -0.00292 0.00512 0.00219 2.04903 R21 2.06179 -0.00109 -0.00425 0.00301 -0.00124 2.06055 R22 2.06737 -0.00005 -0.00307 0.00394 0.00087 2.06824 R23 2.06083 0.00003 -0.00172 0.00312 0.00140 2.06223 R24 5.64806 -0.00426 -0.09469 0.06139 -0.03547 5.61259 A1 2.10177 -0.00338 0.00788 -0.03717 -0.03074 2.07104 A2 2.09243 -0.00653 0.00499 -0.03054 -0.02720 2.06523 A3 2.08366 0.00118 0.01228 0.04293 0.05560 2.13926 A4 2.06416 -0.00543 0.00711 -0.01284 -0.00628 2.05788 A5 1.83482 0.00660 0.02097 0.06435 0.08359 1.91842 A6 2.06925 0.00063 0.00630 0.02865 0.03473 2.10397 A7 1.96509 0.00164 0.00571 -0.00519 -0.00003 1.96506 A8 2.22852 0.00026 -0.01529 -0.02401 -0.03993 2.18858 A9 2.03457 -0.00342 -0.00712 -0.00514 -0.01683 2.01774 A10 1.78039 0.00841 0.02842 0.09038 0.11630 1.89669 A11 2.14962 0.00175 0.00371 0.03062 0.03315 2.18277 A12 1.98271 0.00082 -0.00024 -0.03536 -0.03722 1.94549 A13 2.23888 0.00112 -0.01553 -0.00713 -0.02346 2.21542 A14 2.00716 -0.00408 -0.00627 -0.00416 -0.01834 1.98883 A15 2.12119 0.00397 -0.00189 0.01462 0.01274 2.13393 A16 2.08542 -0.00251 0.00378 -0.01138 -0.00760 2.07782 A17 2.07351 -0.00148 -0.00168 -0.00376 -0.00543 2.06808 A18 2.10276 0.00047 0.00111 0.00056 0.00166 2.10442 A19 2.07608 0.00192 0.00142 0.00877 0.01018 2.08626 A20 2.10435 -0.00239 -0.00253 -0.00934 -0.01187 2.09248 A21 2.10043 0.00032 -0.00017 0.00137 0.00120 2.10162 A22 2.08343 0.00029 0.00056 0.00122 0.00178 2.08521 A23 2.09932 -0.00062 -0.00039 -0.00259 -0.00298 2.09635 A24 2.08648 -0.00012 -0.00025 -0.00007 -0.00031 2.08617 A25 2.10039 -0.00006 -0.00013 -0.00032 -0.00045 2.09994 A26 2.09631 0.00018 0.00036 0.00039 0.00076 2.09707 A27 2.10032 -0.00111 -0.00006 -0.00391 -0.00398 2.09634 A28 2.09825 -0.00007 -0.00030 -0.00088 -0.00119 2.09707 A29 2.08459 0.00119 0.00037 0.00482 0.00519 2.08978 A30 2.10275 0.00192 0.00099 0.00592 0.00688 2.10963 A31 2.08529 -0.00078 0.00025 -0.00238 -0.00215 2.08313 A32 2.09498 -0.00113 -0.00123 -0.00333 -0.00458 2.09040 A33 1.93660 0.00272 0.00334 0.01194 0.01522 1.95182 A34 1.91620 0.00268 0.00056 0.01413 0.01463 1.93083 A35 1.94259 -0.00381 -0.00071 -0.02063 -0.02127 1.92133 A36 1.88568 -0.00195 0.00076 -0.00533 -0.00475 1.88093 A37 1.89689 0.00002 -0.00148 -0.00222 -0.00363 1.89326 A38 1.88420 0.00030 -0.00266 0.00211 -0.00048 1.88373 D1 -2.51915 0.00397 0.00536 0.04556 0.04779 -2.47136 D2 -0.20777 0.00613 0.02546 0.12632 0.15173 -0.05604 D3 0.01941 -0.00036 -0.00375 -0.05070 -0.05483 -0.03542 D4 2.33079 0.00180 0.01636 0.03006 0.04911 2.37990 D5 2.44194 0.00602 0.01353 0.14205 0.15886 2.60080 D6 0.15669 0.00168 -0.01692 0.02731 0.00890 0.16559 D7 -0.01776 0.00021 0.01171 0.06913 0.08253 0.06477 D8 -2.30301 -0.00413 -0.01874 -0.04560 -0.06743 -2.37044 D9 -0.08424 0.00203 0.01255 0.04930 0.06087 -0.02336 D10 2.68735 -0.00582 -0.03650 -0.10531 -0.14008 2.54727 D11 -2.85943 0.00754 0.05211 0.15991 0.21025 -2.64918 D12 -0.08784 -0.00030 0.00306 0.00530 0.00929 -0.07855 D13 0.79184 -0.00367 -0.00891 -0.04568 -0.05500 0.73684 D14 2.87506 -0.00266 -0.00542 -0.03572 -0.04142 2.83365 D15 -1.32296 -0.00296 -0.00882 -0.03697 -0.04614 -1.36909 D16 -0.50871 -0.00124 -0.01261 -0.03663 -0.04857 -0.55728 D17 1.57451 -0.00023 -0.00913 -0.02667 -0.03499 1.53952 D18 -2.62351 -0.00053 -0.01252 -0.02792 -0.03971 -2.66322 D19 3.01171 0.00353 0.02447 0.07794 0.10195 3.11366 D20 -1.18825 0.00454 0.02795 0.08790 0.11553 -1.07272 D21 0.89691 0.00424 0.02455 0.08666 0.11081 1.00772 D22 0.73870 0.00689 0.01036 0.14676 0.15736 0.89606 D23 -2.48799 0.00660 0.01359 0.13931 0.15311 -2.33489 D24 2.06630 0.00346 0.01251 0.13874 0.15059 2.21689 D25 -1.16039 0.00317 0.01574 0.13129 0.14634 -1.01405 D26 -1.44961 -0.00360 -0.03516 -0.02316 -0.05785 -1.50746 D27 1.60689 -0.00389 -0.03193 -0.03061 -0.06211 1.54478 D28 3.06146 -0.00007 0.00786 -0.00399 0.00387 3.06533 D29 -0.07874 0.00029 0.00910 0.00194 0.01108 -0.06766 D30 0.00440 0.00027 0.00446 0.00378 0.00821 0.01261 D31 -3.13580 0.00063 0.00570 0.00971 0.01542 -3.12038 D32 -3.05376 -0.00059 -0.00850 -0.00435 -0.01287 -3.06663 D33 0.06812 0.00003 -0.00697 0.00745 0.00047 0.06859 D34 0.00507 -0.00061 -0.00538 -0.01068 -0.01606 -0.01099 D35 3.12694 0.00002 -0.00385 0.00112 -0.00272 3.12422 D36 -0.00363 0.00005 -0.00149 0.00206 0.00057 -0.00306 D37 3.13606 0.00015 0.00013 0.00285 0.00299 3.13904 D38 3.13655 -0.00030 -0.00273 -0.00394 -0.00665 3.12990 D39 -0.00695 -0.00021 -0.00111 -0.00316 -0.00423 -0.01118 D40 -0.00659 -0.00006 -0.00067 -0.00112 -0.00177 -0.00836 D41 3.13407 0.00010 0.00159 0.00122 0.00283 3.13690 D42 3.13693 -0.00016 -0.00231 -0.00192 -0.00421 3.13272 D43 -0.00559 0.00000 -0.00005 0.00042 0.00039 -0.00520 D44 0.01606 -0.00030 -0.00025 -0.00585 -0.00609 0.00998 D45 -3.13229 0.00000 0.00142 -0.00013 0.00129 -3.13100 D46 -3.12460 -0.00046 -0.00252 -0.00819 -0.01068 -3.13528 D47 0.01023 -0.00016 -0.00084 -0.00246 -0.00330 0.00693 D48 -0.01537 0.00062 0.00334 0.01180 0.01515 -0.00023 D49 -3.13714 -0.00001 0.00179 -0.00007 0.00173 -3.13541 D50 3.13293 0.00033 0.00168 0.00614 0.00782 3.14075 D51 0.01116 -0.00031 0.00013 -0.00573 -0.00560 0.00556 Item Value Threshold Converged? Maximum Force 0.016905 0.000450 NO RMS Force 0.003803 0.000300 NO Maximum Displacement 0.411199 0.001800 NO RMS Displacement 0.112451 0.001200 NO Predicted change in Energy=-9.344468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005059 -0.031986 0.109803 2 6 0 -0.013514 0.014228 1.630675 3 6 0 1.315160 -0.127842 0.902097 4 1 0 1.833975 0.825353 0.830877 5 6 0 2.221504 -1.310273 0.915351 6 6 0 2.677020 -1.913128 -0.258210 7 6 0 3.592158 -2.956956 -0.207167 8 6 0 4.069990 -3.413476 1.013439 9 6 0 3.634105 -2.812052 2.187798 10 6 0 2.718782 -1.770888 2.138293 11 1 0 2.386763 -1.301737 3.057732 12 1 0 4.008175 -3.153975 3.146026 13 1 0 4.780513 -4.230694 1.051653 14 1 0 3.932101 -3.413744 -1.129452 15 1 0 2.318768 -1.557176 -1.213750 16 1 0 -0.197321 1.029822 1.968971 17 6 0 -0.692099 -1.068655 2.424947 18 1 0 -0.488882 -2.059021 2.016485 19 1 0 -0.347371 -1.058572 3.463653 20 1 0 -1.771879 -0.910633 2.427789 21 17 0 -0.740209 -1.440441 -0.709220 22 17 0 -0.339904 1.501120 -0.799750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521597 0.000000 3 C 1.542691 1.521967 0.000000 4 H 2.153375 2.170442 1.087576 0.000000 5 C 2.690819 2.694679 1.489892 2.172144 0.000000 6 C 3.296616 3.810717 2.527493 3.065308 1.395771 7 C 4.647138 5.020605 3.797246 4.298210 2.418741 8 C 5.371876 5.367042 4.289158 4.795911 2.801783 9 C 5.028950 4.647942 3.772998 4.279301 2.422788 10 C 3.815477 3.302992 2.489565 3.038534 1.398227 11 H 4.002919 3.087002 2.678269 3.128733 2.148762 12 H 5.922121 5.339268 4.630878 5.091376 3.401080 13 H 6.435676 6.429411 5.372563 5.856145 3.885353 14 H 5.336035 5.910767 4.666125 5.120055 3.395873 15 H 3.078664 3.999951 2.743544 3.176786 2.145576 16 H 2.149630 1.086122 2.183119 2.337356 3.526595 17 C 2.628041 1.504654 2.689478 3.536860 3.290341 18 H 2.824604 2.161755 2.868079 3.888566 3.019820 19 H 3.524112 2.149923 3.192466 3.903711 3.627163 20 H 3.044131 2.140702 3.531332 4.308824 4.288856 21 Cl 1.787453 2.849431 2.922978 3.759274 3.380521 22 Cl 1.813786 2.867811 2.879069 2.800242 4.172087 6 7 8 9 10 6 C 0.000000 7 C 1.389122 0.000000 8 C 2.410083 1.388025 0.000000 9 C 2.776154 2.399711 1.389541 0.000000 10 C 2.401084 2.769608 2.406066 1.387188 0.000000 11 H 3.384305 3.853868 3.387009 2.143292 1.084300 12 H 3.860116 3.384641 2.149206 1.083994 2.142660 13 H 3.392865 2.149238 1.083581 2.148865 3.388534 14 H 2.141527 1.083893 2.147323 3.384520 3.853476 15 H 1.080788 2.143389 3.387182 3.856858 3.382585 16 H 4.677941 5.915246 6.234251 5.430259 4.046765 17 C 4.389012 5.371086 5.492543 4.670301 3.494197 18 H 3.901084 4.733478 4.860450 4.194691 3.222882 19 H 4.871290 5.709525 5.573347 4.533723 3.415445 20 H 5.292664 6.316908 6.510918 5.735648 4.581472 21 Cl 3.479123 4.617498 5.477083 5.422974 4.492454 22 Cl 4.588266 5.973835 6.847486 6.581917 5.356649 11 12 13 14 15 11 H 0.000000 12 H 2.463242 0.000000 13 H 4.281727 2.478351 0.000000 14 H 4.937727 4.284037 2.478795 0.000000 15 H 4.279654 4.940801 4.282515 2.461055 0.000000 16 H 3.646787 6.047795 7.300228 6.811581 4.811755 17 C 3.151846 5.192408 6.467913 6.286209 4.748062 18 H 3.150716 4.764275 5.780449 5.592610 4.309196 19 H 2.774777 4.843798 6.494250 6.705022 5.406941 20 H 4.224227 6.241593 7.473312 7.173208 5.514728 21 Cl 4.897665 6.351872 6.431528 5.089303 3.102503 22 Cl 5.492803 7.492987 7.905697 6.520323 4.073464 16 17 18 19 20 16 H 0.000000 17 C 2.203708 0.000000 18 H 3.102937 1.090395 0.000000 19 H 2.572544 1.094463 1.764998 0.000000 20 H 2.540691 1.091286 1.770324 1.767519 0.000000 21 Cl 3.683699 3.156507 2.806291 4.208683 3.344527 22 Cl 2.812164 4.138412 4.541802 4.972794 4.275992 21 22 21 Cl 0.000000 22 Cl 2.970053 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 -1.549744 -0.031577 -0.092365 2 6 0 -1.193732 1.439090 -0.252532 3 6 0 -0.287193 0.386389 -0.874136 4 1 0 -0.482220 0.271072 -1.937851 5 6 0 1.111774 0.062314 -0.477093 6 6 0 1.517296 -1.237708 -0.171037 7 6 0 2.849674 -1.515217 0.107206 8 6 0 3.798628 -0.502586 0.081196 9 6 0 3.409065 0.793075 -0.235550 10 6 0 2.078537 1.071874 -0.511692 11 1 0 1.781585 2.083774 -0.763855 12 1 0 4.143386 1.589777 -0.268447 13 1 0 4.836794 -0.720018 0.302745 14 1 0 3.144509 -2.530767 0.345018 15 1 0 0.787275 -2.034593 -0.159015 16 1 0 -1.854315 1.902650 -0.979445 17 6 0 -0.856884 2.279674 0.949107 18 1 0 -0.214668 1.745871 1.650230 19 1 0 -0.334874 3.192882 0.646772 20 1 0 -1.770220 2.571627 1.470149 21 17 0 -1.474758 -0.759120 1.538600 22 17 0 -2.954758 -0.684659 -1.035361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2755552 0.4351450 0.4076996 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 855.2892474148 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= 2.06D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273128/Gau-205725.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999461 0.032499 0.002629 0.003762 Ang= 3.76 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) = -1307.61080217 A.U. after 13 cycles NFock= 13 Conv=0.78D-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 0.006520164 0.000091981 0.010423091 2 6 -0.006582420 0.005750795 -0.013018014 3 6 -0.011863740 0.005332681 -0.017691941 4 1 0.002566832 -0.001954471 0.000830185 5 6 0.001057604 -0.002097958 0.004780641 6 6 -0.001376911 0.002306035 0.000477435 7 6 0.000089414 -0.000645817 -0.002576273 8 6 0.001227916 -0.001174184 0.000865063 9 6 0.001001872 -0.001436374 0.001885217 10 6 -0.002157329 0.001239091 0.000137069 11 1 0.000095020 -0.000266025 -0.000079698 12 1 -0.000065702 -0.000074773 -0.000190555 13 1 0.000057899 0.000143955 -0.000168759 14 1 -0.000018256 -0.000036504 0.000184970 15 1 -0.000878699 0.000074082 -0.001422741 16 1 0.000050448 -0.002331980 0.004829769 17 6 0.003268695 -0.002104915 0.003489192 18 1 -0.000608539 0.000765573 0.000644484 19 1 -0.000423244 0.000450598 -0.000879374 20 1 -0.000392602 -0.000306550 -0.000158146 21 17 0.005747037 0.005278860 0.002085609 22 17 0.002684541 -0.009004101 0.005552774 ------------------------------------------------------------------- Cartesian Forces: Max 0.017691941 RMS 0.004256723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015296638 RMS 0.002420473 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= -8.88D-03 DEPred=-9.34D-03 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 5.70D-01 DXNew= 2.4000D+00 1.7114D+00 Trust test= 9.50D-01 RLast= 5.70D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00393 0.00857 0.01619 0.01989 0.02434 Eigenvalues --- 0.02669 0.02807 0.02834 0.02841 0.02849 Eigenvalues --- 0.02858 0.02861 0.02863 0.02865 0.03829 Eigenvalues --- 0.04058 0.05209 0.05494 0.05654 0.09084 Eigenvalues --- 0.09423 0.10714 0.14494 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16195 0.17561 0.21976 0.22004 0.23219 Eigenvalues --- 0.23590 0.24327 0.25200 0.26531 0.28801 Eigenvalues --- 0.29765 0.32159 0.32204 0.32299 0.33188 Eigenvalues --- 0.33250 0.33259 0.33303 0.33396 0.33696 Eigenvalues --- 0.34297 0.34446 0.50358 0.50586 0.56143 Eigenvalues --- 0.56607 0.56860 0.59375 1.14189 9.69087 RFO step: Lambda=-4.90295462D-03 EMin= 3.93275314D-03 Quartic linear search produced a step of 0.26501. Iteration 1 RMS(Cart)= 0.06656596 RMS(Int)= 0.00241430 Iteration 2 RMS(Cart)= 0.00265252 RMS(Int)= 0.00131584 Iteration 3 RMS(Cart)= 0.00000699 RMS(Int)= 0.00131584 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00131584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87540 -0.00721 -0.01376 -0.02420 -0.03808 2.83732 R2 2.91526 -0.01530 -0.01283 -0.07113 -0.08217 2.83309 R3 3.37780 -0.00570 -0.00448 -0.02833 -0.03182 3.34597 R4 3.42756 -0.00910 -0.00484 -0.02978 -0.03362 3.39394 R5 2.87610 0.00198 0.00108 0.02015 0.01959 2.89570 R6 2.05247 -0.00068 0.00084 -0.00237 -0.00153 2.05094 R7 2.84338 0.00166 0.00381 0.00840 0.01221 2.85559 R8 2.05522 -0.00054 0.00081 -0.00183 -0.00102 2.05420 R9 2.81549 0.00101 0.00622 0.00637 0.01259 2.82808 R10 2.63762 -0.00004 -0.00195 0.00151 -0.00043 2.63719 R11 2.64227 0.00034 -0.00243 0.00237 -0.00005 2.64221 R12 2.62506 0.00144 -0.00180 0.00499 0.00319 2.62825 R13 2.04239 0.00157 0.00029 0.00564 0.00593 2.04832 R14 2.62299 0.00238 -0.00158 0.00726 0.00567 2.62865 R15 2.04826 -0.00015 0.00082 -0.00082 -0.00000 2.04826 R16 2.62585 0.00168 -0.00237 0.00573 0.00335 2.62920 R17 2.04767 -0.00008 0.00089 -0.00052 0.00037 2.04804 R18 2.62140 0.00250 -0.00116 0.00753 0.00637 2.62777 R19 2.04845 -0.00017 0.00085 -0.00091 -0.00006 2.04839 R20 2.04903 -0.00021 0.00058 -0.00120 -0.00062 2.04841 R21 2.06055 -0.00105 -0.00033 -0.00457 -0.00490 2.05565 R22 2.06824 -0.00096 0.00023 -0.00406 -0.00383 2.06441 R23 2.06223 0.00034 0.00037 0.00152 0.00189 2.06412 R24 5.61259 -0.00217 -0.00940 -0.05552 -0.06613 5.54646 A1 2.07104 -0.00262 -0.00815 0.03751 0.02967 2.10070 A2 2.06523 -0.00172 -0.00721 0.00377 -0.00384 2.06139 A3 2.13926 -0.00558 0.01473 -0.03730 -0.02333 2.11593 A4 2.05788 -0.00183 -0.00166 -0.00901 -0.01164 2.04624 A5 1.91842 0.00359 0.02215 0.05642 0.07633 1.99475 A6 2.10397 0.00294 0.00920 0.03024 0.03861 2.14258 A7 1.96506 0.00372 -0.00001 0.01762 0.01512 1.98018 A8 2.18858 0.00004 -0.01058 -0.03092 -0.04132 2.14726 A9 2.01774 -0.00407 -0.00446 -0.02336 -0.03510 1.98264 A10 1.89669 0.00196 0.03082 0.04018 0.06973 1.96642 A11 2.18277 -0.00098 0.00878 -0.01345 -0.00494 2.17783 A12 1.94549 0.00159 -0.00986 0.02676 0.01514 1.96063 A13 2.21542 -0.00150 -0.00622 -0.03486 -0.04204 2.17338 A14 1.98883 -0.00041 -0.00486 -0.00699 -0.01694 1.97189 A15 2.13393 -0.00413 0.00338 -0.01953 -0.01627 2.11765 A16 2.07782 0.00294 -0.00201 0.01664 0.01454 2.09236 A17 2.06808 0.00123 -0.00144 0.00484 0.00335 2.07143 A18 2.10442 -0.00011 0.00044 -0.00102 -0.00057 2.10385 A19 2.08626 0.00017 0.00270 0.00241 0.00509 2.09134 A20 2.09248 -0.00006 -0.00315 -0.00132 -0.00448 2.08799 A21 2.10162 -0.00036 0.00032 -0.00170 -0.00139 2.10023 A22 2.08521 0.00029 0.00047 0.00196 0.00243 2.08765 A23 2.09635 0.00007 -0.00079 -0.00025 -0.00104 2.09531 A24 2.08617 0.00010 -0.00008 0.00173 0.00162 2.08779 A25 2.09994 -0.00021 -0.00012 -0.00218 -0.00229 2.09765 A26 2.09707 0.00011 0.00020 0.00046 0.00067 2.09774 A27 2.09634 -0.00040 -0.00105 -0.00135 -0.00242 2.09392 A28 2.09707 0.00009 -0.00031 -0.00031 -0.00063 2.09644 A29 2.08978 0.00030 0.00137 0.00166 0.00304 2.09282 A30 2.10963 -0.00046 0.00182 -0.00234 -0.00051 2.10912 A31 2.08313 0.00041 -0.00057 0.00295 0.00236 2.08550 A32 2.09040 0.00005 -0.00121 -0.00060 -0.00183 2.08856 A33 1.95182 0.00076 0.00403 0.00820 0.01220 1.96402 A34 1.93083 -0.00053 0.00388 -0.00366 0.00017 1.93099 A35 1.92133 0.00017 -0.00564 0.00001 -0.00559 1.91573 A36 1.88093 0.00005 -0.00126 0.00182 0.00047 1.88139 A37 1.89326 -0.00052 -0.00096 -0.00468 -0.00560 1.88766 A38 1.88373 0.00004 -0.00013 -0.00203 -0.00215 1.88158 D1 -2.47136 -0.00237 0.01266 -0.06365 -0.05456 -2.52593 D2 -0.05604 -0.00099 0.04021 0.00693 0.04964 -0.00640 D3 -0.03542 0.00096 -0.01453 -0.01019 -0.02739 -0.06281 D4 2.37990 0.00234 0.01301 0.06039 0.07682 2.45672 D5 2.60080 -0.00248 0.04210 -0.08710 -0.04250 2.55830 D6 0.16559 -0.00332 0.00236 -0.11571 -0.11410 0.05149 D7 0.06477 -0.00018 0.02187 0.00772 0.03066 0.09544 D8 -2.37044 -0.00102 -0.01787 -0.02090 -0.04094 -2.41138 D9 -0.02336 0.00061 0.01613 -0.01541 0.00001 -0.02335 D10 2.54727 0.00004 -0.03712 -0.04385 -0.08086 2.46641 D11 -2.64918 0.00231 0.05572 0.06786 0.12346 -2.52572 D12 -0.07855 0.00174 0.00246 0.03942 0.04259 -0.03596 D13 0.73684 -0.00313 -0.01457 -0.03256 -0.04751 0.68933 D14 2.83365 -0.00293 -0.01098 -0.02727 -0.03856 2.79509 D15 -1.36909 -0.00310 -0.01223 -0.03209 -0.04465 -1.41374 D16 -0.55728 0.00177 -0.01287 -0.00104 -0.01163 -0.56891 D17 1.53952 0.00198 -0.00927 0.00425 -0.00267 1.53685 D18 -2.66322 0.00180 -0.01052 -0.00057 -0.00876 -2.67198 D19 3.11366 0.00148 0.02702 0.07404 0.09904 -3.07049 D20 -1.07272 0.00169 0.03062 0.07933 0.10799 -0.96473 D21 1.00772 0.00151 0.02937 0.07452 0.10191 1.10963 D22 0.89606 0.00098 0.04170 0.00795 0.04985 0.94591 D23 -2.33489 0.00153 0.04058 0.03423 0.07497 -2.25992 D24 2.21689 -0.00063 0.03991 -0.01753 0.02093 2.23782 D25 -1.01405 -0.00008 0.03878 0.00876 0.04604 -0.96801 D26 -1.50746 -0.00069 -0.01533 -0.03772 -0.05174 -1.55920 D27 1.54478 -0.00013 -0.01646 -0.01144 -0.02663 1.51815 D28 3.06533 0.00043 0.00102 0.01737 0.01820 3.08353 D29 -0.06766 0.00013 0.00294 0.00790 0.01068 -0.05699 D30 0.01261 -0.00021 0.00218 -0.00936 -0.00719 0.00542 D31 -3.12038 -0.00050 0.00409 -0.01883 -0.01471 -3.13509 D32 -3.06663 -0.00008 -0.00341 -0.01527 -0.01892 -3.08555 D33 0.06859 -0.00005 0.00012 -0.01375 -0.01382 0.05477 D34 -0.01099 0.00016 -0.00426 0.00872 0.00449 -0.00650 D35 3.12422 0.00019 -0.00072 0.01024 0.00960 3.13382 D36 -0.00306 0.00006 0.00015 0.00168 0.00179 -0.00127 D37 3.13904 -0.00002 0.00079 0.00004 0.00084 3.13989 D38 3.12990 0.00035 -0.00176 0.01120 0.00935 3.13925 D39 -0.01118 0.00028 -0.00112 0.00957 0.00840 -0.00278 D40 -0.00836 0.00016 -0.00047 0.00687 0.00643 -0.00193 D41 3.13690 0.00003 0.00075 0.00205 0.00282 3.13973 D42 3.13272 0.00023 -0.00112 0.00852 0.00738 3.14010 D43 -0.00520 0.00011 0.00010 0.00369 0.00378 -0.00143 D44 0.00998 -0.00021 -0.00161 -0.00752 -0.00910 0.00087 D45 -3.13100 -0.00016 0.00034 -0.00702 -0.00669 -3.13769 D46 -3.13528 -0.00008 -0.00283 -0.00271 -0.00550 -3.14079 D47 0.00693 -0.00004 -0.00087 -0.00220 -0.00309 0.00384 D48 -0.00023 0.00004 0.00401 -0.00035 0.00362 0.00340 D49 -3.13541 0.00001 0.00046 -0.00189 -0.00150 -3.13692 D50 3.14075 -0.00001 0.00207 -0.00086 0.00122 -3.14122 D51 0.00556 -0.00004 -0.00148 -0.00239 -0.00391 0.00165 Item Value Threshold Converged? Maximum Force 0.015297 0.000450 NO RMS Force 0.002420 0.000300 NO Maximum Displacement 0.279924 0.001800 NO RMS Displacement 0.066817 0.001200 NO Predicted change in Energy=-2.913908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001077 -0.031591 0.098211 2 6 0 -0.034275 0.021578 1.598298 3 6 0 1.297721 -0.087559 0.848677 4 1 0 1.836750 0.856112 0.824618 5 6 0 2.204320 -1.277191 0.898955 6 6 0 2.669912 -1.884608 -0.268009 7 6 0 3.566221 -2.946103 -0.203081 8 6 0 4.011570 -3.415214 1.028400 9 6 0 3.557030 -2.814785 2.198282 10 6 0 2.661864 -1.752768 2.131612 11 1 0 2.314329 -1.285825 3.046040 12 1 0 3.901629 -3.171522 3.162111 13 1 0 4.708688 -4.243650 1.076257 14 1 0 3.916878 -3.407793 -1.118890 15 1 0 2.332018 -1.526781 -1.233764 16 1 0 -0.220969 1.010033 2.005731 17 6 0 -0.598038 -1.097305 2.443128 18 1 0 -0.340753 -2.081268 2.057206 19 1 0 -0.224160 -1.032213 3.467529 20 1 0 -1.686980 -1.020025 2.479442 21 17 0 -0.623655 -1.447446 -0.762101 22 17 0 -0.358400 1.475200 -0.810609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501446 0.000000 3 C 1.499206 1.532336 0.000000 4 H 2.164574 2.189923 1.087036 0.000000 5 C 2.654617 2.680894 1.496554 2.166014 0.000000 6 C 3.269628 3.798589 2.521762 3.065867 1.395542 7 C 4.614694 5.001566 3.797836 4.301636 2.419612 8 C 5.328998 5.339025 4.297740 4.797458 2.802508 9 C 4.980088 4.615453 3.789944 4.280398 2.425339 10 C 3.765230 3.271375 2.505939 3.032376 1.398200 11 H 3.951447 3.053064 2.701432 3.122610 2.149918 12 H 5.870346 5.304030 4.652219 5.094059 3.404588 13 H 6.392153 6.400031 5.381411 5.858236 3.886280 14 H 5.311645 5.895363 4.664253 5.126894 3.397649 15 H 3.072952 4.002166 2.734537 3.187540 2.151068 16 H 2.184701 1.085311 2.202249 2.377588 3.512602 17 C 2.644489 1.511113 2.675025 3.516191 3.204690 18 H 2.855816 2.174048 2.849563 3.858626 2.909550 19 H 3.521972 2.154195 3.172834 3.846830 3.543319 20 H 3.081687 2.143078 3.526659 4.321459 4.207884 21 Cl 1.770613 2.841986 2.852294 3.725271 3.284134 22 Cl 1.795994 2.832120 2.817478 2.806407 4.131077 6 7 8 9 10 6 C 0.000000 7 C 1.390811 0.000000 8 C 2.413189 1.391024 0.000000 9 C 2.781151 2.404969 1.391311 0.000000 10 C 2.403253 2.773571 2.408840 1.390556 0.000000 11 H 3.386429 3.857530 3.389071 2.144929 1.083972 12 H 3.865100 3.389370 2.150394 1.083963 2.147512 13 H 3.395400 2.150713 1.083776 2.151026 3.392308 14 H 2.144531 1.083893 2.149389 3.388920 3.857450 15 H 1.083926 2.144770 3.391823 3.865043 3.389045 16 H 4.680388 5.905308 6.200998 5.379553 3.994952 17 C 4.318519 5.268920 5.350014 4.502697 3.339706 18 H 3.809121 4.595789 4.666966 3.968711 3.021449 19 H 4.801717 5.612784 5.437781 4.368747 3.260830 20 H 5.222882 6.204983 6.349483 5.549762 4.423838 21 Cl 3.358991 4.484811 5.344466 5.302039 4.388784 22 Cl 4.555589 5.943034 6.811369 6.541253 5.310220 11 12 13 14 15 11 H 0.000000 12 H 2.467559 0.000000 13 H 4.285059 2.480240 0.000000 14 H 4.941412 4.287543 2.478768 0.000000 15 H 4.286618 4.948997 4.285573 2.462353 0.000000 16 H 3.575044 5.984850 7.264064 6.811917 4.842261 17 C 2.980088 5.006627 6.318953 6.197644 4.721145 18 H 2.942785 4.517441 5.579875 5.474913 4.275704 19 H 2.585711 4.657473 6.353307 6.620183 5.374087 20 H 4.049958 6.027232 7.298305 7.074789 5.495183 21 Cl 4.812464 6.232982 6.295411 4.958497 2.994121 22 Cl 5.444307 7.451333 7.870253 6.497434 4.053307 16 17 18 19 20 16 H 0.000000 17 C 2.185033 0.000000 18 H 3.094049 1.087803 0.000000 19 H 2.511500 1.092437 1.761568 0.000000 20 H 2.548476 1.092285 1.765459 1.765306 0.000000 21 Cl 3.723204 3.224399 2.903490 4.268698 3.438160 22 Cl 2.857803 4.154757 4.568713 4.960605 4.337707 21 22 21 Cl 0.000000 22 Cl 2.935059 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 -1.551030 -0.006638 -0.070963 2 6 0 -1.207417 1.450428 -0.185971 3 6 0 -0.347240 0.385212 -0.874058 4 1 0 -0.525289 0.339222 -1.945427 5 6 0 1.067210 0.067321 -0.502640 6 6 0 1.471525 -1.242103 -0.239062 7 6 0 2.804252 -1.528222 0.037217 8 6 0 3.752630 -0.510732 0.052719 9 6 0 3.361603 0.797920 -0.212375 10 6 0 2.028944 1.082141 -0.489657 11 1 0 1.730538 2.102826 -0.699779 12 1 0 4.094564 1.596483 -0.205976 13 1 0 4.790200 -0.736141 0.269997 14 1 0 3.101424 -2.550392 0.241379 15 1 0 0.742392 -2.044059 -0.250326 16 1 0 -1.839004 2.005254 -0.872387 17 6 0 -0.721078 2.270876 0.986122 18 1 0 -0.033731 1.719677 1.624126 19 1 0 -0.206667 3.170165 0.639596 20 1 0 -1.571668 2.586118 1.594566 21 17 0 -1.386901 -0.845156 1.479849 22 17 0 -2.980109 -0.612866 -0.974188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2981742 0.4482180 0.4145961 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 861.6839998681 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= 2.07D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273128/Gau-205725.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 -0.017444 -0.008249 0.003500 Ang= -2.25 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) = -1307.61304159 A.U. after 13 cycles NFock= 13 Conv=0.50D-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 -0.000565918 0.004577888 0.000182459 2 6 0.001635264 -0.002252163 0.002436425 3 6 0.003674651 0.001295177 0.000938647 4 1 -0.000054325 -0.000653116 -0.002172510 5 6 -0.000971556 -0.000969810 0.001868983 6 6 0.000586956 0.000295651 -0.001032712 7 6 0.000249861 -0.000100803 -0.000087987 8 6 -0.000143645 -0.000263082 0.000041288 9 6 0.000317286 0.000262643 -0.000613251 10 6 -0.000216824 0.000110345 -0.000239961 11 1 0.000273752 -0.000084472 -0.000218003 12 1 -0.000184545 0.000172121 -0.000148271 13 1 -0.000122605 0.000150793 -0.000021318 14 1 -0.000016991 0.000087173 0.000178738 15 1 0.000075358 -0.000117064 0.000834499 16 1 -0.001296215 -0.000177644 -0.002097170 17 6 -0.002329449 0.000200515 -0.001763619 18 1 0.000062278 -0.000383689 -0.000720929 19 1 0.000194975 0.000999960 -0.000351262 20 1 -0.000351348 -0.000586854 0.000439224 21 17 -0.000884903 -0.001476272 0.001014179 22 17 0.000067941 -0.001087296 0.001532550 ------------------------------------------------------------------- Cartesian Forces: Max 0.004577888 RMS 0.001165343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003047185 RMS 0.000783461 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 7 8 DE= -2.24D-03 DEPred=-2.91D-03 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 2.8783D+00 1.1323D+00 Trust test= 7.69D-01 RLast= 3.77D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00394 0.00856 0.01743 0.02038 0.02652 Eigenvalues --- 0.02780 0.02816 0.02836 0.02845 0.02858 Eigenvalues --- 0.02861 0.02863 0.02865 0.02966 0.03719 Eigenvalues --- 0.04280 0.05401 0.05587 0.05681 0.08819 Eigenvalues --- 0.09463 0.11045 0.14109 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16008 Eigenvalues --- 0.16196 0.18198 0.21975 0.22010 0.22324 Eigenvalues --- 0.23545 0.23917 0.25135 0.26663 0.28942 Eigenvalues --- 0.29731 0.32158 0.32207 0.32319 0.33163 Eigenvalues --- 0.33250 0.33259 0.33304 0.33395 0.33765 Eigenvalues --- 0.34285 0.34430 0.50385 0.50586 0.56158 Eigenvalues --- 0.56601 0.56861 0.59440 1.12706 9.68973 RFO step: Lambda=-4.31423194D-04 EMin= 3.94200342D-03 Quartic linear search produced a step of -0.16457. Iteration 1 RMS(Cart)= 0.01792350 RMS(Int)= 0.00018161 Iteration 2 RMS(Cart)= 0.00021166 RMS(Int)= 0.00009644 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83732 -0.00305 0.00627 -0.01902 -0.01277 2.82456 R2 2.83309 0.00087 0.01352 -0.01131 0.00212 2.83521 R3 3.34597 0.00030 0.00524 -0.00523 0.00004 3.34601 R4 3.39394 -0.00241 0.00553 -0.00576 -0.00020 3.39374 R5 2.89570 0.00269 -0.00322 0.01221 0.00909 2.90478 R6 2.05094 -0.00073 0.00025 -0.00214 -0.00189 2.04905 R7 2.85559 -0.00061 -0.00201 0.00048 -0.00153 2.85406 R8 2.05420 -0.00055 0.00017 -0.00159 -0.00143 2.05277 R9 2.82808 0.00029 -0.00207 0.00331 0.00123 2.82931 R10 2.63719 0.00046 0.00007 0.00106 0.00114 2.63833 R11 2.64221 -0.00081 0.00001 -0.00080 -0.00079 2.64142 R12 2.62825 -0.00008 -0.00053 0.00094 0.00041 2.62866 R13 2.04832 -0.00081 -0.00098 -0.00099 -0.00196 2.04636 R14 2.62865 -0.00039 -0.00093 0.00093 -0.00000 2.62865 R15 2.04826 -0.00019 0.00000 -0.00061 -0.00061 2.04765 R16 2.62920 -0.00020 -0.00055 0.00072 0.00017 2.62937 R17 2.04804 -0.00020 -0.00006 -0.00054 -0.00060 2.04744 R18 2.62777 -0.00012 -0.00105 0.00142 0.00037 2.62814 R19 2.04839 -0.00025 0.00001 -0.00075 -0.00074 2.04765 R20 2.04841 -0.00031 0.00010 -0.00099 -0.00089 2.04752 R21 2.05565 0.00062 0.00081 0.00042 0.00123 2.05688 R22 2.06441 -0.00020 0.00063 -0.00143 -0.00080 2.06361 R23 2.06412 0.00032 -0.00031 0.00101 0.00070 2.06482 R24 5.54646 0.00085 0.01088 -0.00774 0.00311 5.54956 A1 2.10070 -0.00249 -0.00488 -0.00901 -0.01408 2.08663 A2 2.06139 0.00007 0.00063 -0.00466 -0.00409 2.05729 A3 2.11593 -0.00051 0.00384 0.00101 0.00503 2.12096 A4 2.04624 -0.00026 0.00192 0.00405 0.00607 2.05231 A5 1.99475 -0.00123 -0.01256 -0.00349 -0.01602 1.97873 A6 2.14258 -0.00038 -0.00635 -0.00712 -0.01334 2.12925 A7 1.98018 -0.00048 -0.00249 0.01263 0.01025 1.99043 A8 2.14726 0.00038 0.00680 0.00388 0.01052 2.15778 A9 1.98264 0.00088 0.00578 -0.00195 0.00405 1.98669 A10 1.96642 -0.00019 -0.01148 -0.00012 -0.01146 1.95496 A11 2.17783 0.00113 0.00081 0.00128 0.00211 2.17994 A12 1.96063 0.00156 -0.00249 0.01799 0.01554 1.97617 A13 2.17338 0.00005 0.00692 -0.00791 -0.00093 2.17245 A14 1.97189 -0.00079 0.00279 -0.00328 -0.00031 1.97158 A15 2.11765 -0.00096 0.00268 -0.00666 -0.00399 2.11366 A16 2.09236 0.00109 -0.00239 0.00610 0.00368 2.09604 A17 2.07143 -0.00015 -0.00055 0.00002 -0.00054 2.07089 A18 2.10385 0.00027 0.00009 0.00114 0.00124 2.10508 A19 2.09134 -0.00040 -0.00084 -0.00105 -0.00188 2.08946 A20 2.08799 0.00012 0.00074 -0.00009 0.00065 2.08864 A21 2.10023 -0.00026 0.00023 -0.00113 -0.00090 2.09933 A22 2.08765 0.00016 -0.00040 0.00105 0.00065 2.08829 A23 2.09531 0.00010 0.00017 0.00008 0.00025 2.09556 A24 2.08779 -0.00015 -0.00027 -0.00032 -0.00060 2.08720 A25 2.09765 0.00006 0.00038 -0.00019 0.00019 2.09784 A26 2.09774 0.00008 -0.00011 0.00051 0.00040 2.09814 A27 2.09392 0.00048 0.00040 0.00117 0.00156 2.09549 A28 2.09644 -0.00008 0.00010 -0.00010 0.00000 2.09645 A29 2.09282 -0.00040 -0.00050 -0.00106 -0.00156 2.09125 A30 2.10912 -0.00020 0.00008 -0.00090 -0.00081 2.10831 A31 2.08550 0.00019 -0.00039 0.00128 0.00089 2.08638 A32 2.08856 0.00001 0.00030 -0.00038 -0.00008 2.08848 A33 1.96402 -0.00049 -0.00201 -0.00017 -0.00218 1.96184 A34 1.93099 -0.00152 -0.00003 -0.00843 -0.00845 1.92254 A35 1.91573 0.00137 0.00092 0.00651 0.00743 1.92317 A36 1.88139 0.00098 -0.00008 0.00436 0.00428 1.88567 A37 1.88766 -0.00033 0.00092 -0.00157 -0.00065 1.88700 A38 1.88158 0.00002 0.00035 -0.00066 -0.00028 1.88130 D1 -2.52593 0.00107 0.00898 0.02507 0.03421 -2.49172 D2 -0.00640 0.00012 -0.00817 0.00311 -0.00538 -0.01177 D3 -0.06281 -0.00011 0.00451 0.00475 0.00956 -0.05325 D4 2.45672 -0.00106 -0.01264 -0.01721 -0.03002 2.42670 D5 2.55830 0.00076 0.00699 -0.01299 -0.00613 2.55217 D6 0.05149 0.00086 0.01878 -0.00817 0.01067 0.06217 D7 0.09544 -0.00066 -0.00505 -0.02241 -0.02756 0.06787 D8 -2.41138 -0.00056 0.00674 -0.01759 -0.01076 -2.42213 D9 -0.02335 -0.00045 -0.00000 -0.00003 0.00004 -0.02331 D10 2.46641 0.00067 0.01331 0.01103 0.02458 2.49099 D11 -2.52572 -0.00201 -0.02032 -0.02349 -0.04407 -2.56980 D12 -0.03596 -0.00089 -0.00701 -0.01242 -0.01953 -0.05550 D13 0.68933 0.00082 0.00782 0.01407 0.02183 0.71116 D14 2.79509 0.00067 0.00635 0.01359 0.01989 2.81498 D15 -1.41374 0.00061 0.00735 0.01166 0.01895 -1.39479 D16 -0.56891 0.00033 0.00191 0.01998 0.02173 -0.54718 D17 1.53685 0.00018 0.00044 0.01951 0.01979 1.55663 D18 -2.67198 0.00012 0.00144 0.01758 0.01884 -2.65314 D19 -3.07049 -0.00079 -0.01630 -0.00823 -0.02430 -3.09479 D20 -0.96473 -0.00094 -0.01777 -0.00870 -0.02624 -0.99097 D21 1.10963 -0.00100 -0.01677 -0.01063 -0.02719 1.08244 D22 0.94591 0.00092 -0.00820 0.02594 0.01776 0.96367 D23 -2.25992 0.00055 -0.01234 0.01597 0.00366 -2.25626 D24 2.23782 -0.00104 -0.00344 0.01189 0.00858 2.24640 D25 -0.96801 -0.00141 -0.00758 0.00192 -0.00551 -0.97352 D26 -1.55920 0.00084 0.00851 0.02979 0.03814 -1.52106 D27 1.51815 0.00046 0.00438 0.01982 0.02404 1.54219 D28 3.08353 -0.00018 -0.00300 -0.00519 -0.00812 3.07540 D29 -0.05699 -0.00021 -0.00176 -0.00761 -0.00931 -0.06630 D30 0.00542 0.00014 0.00118 0.00444 0.00562 0.01104 D31 -3.13509 0.00011 0.00242 0.00203 0.00444 -3.13066 D32 -3.08555 0.00031 0.00311 0.00646 0.00964 -3.07591 D33 0.05477 0.00016 0.00227 0.00404 0.00637 0.06113 D34 -0.00650 -0.00009 -0.00074 -0.00350 -0.00424 -0.01074 D35 3.13382 -0.00023 -0.00158 -0.00592 -0.00752 3.12630 D36 -0.00127 -0.00004 -0.00029 -0.00183 -0.00211 -0.00338 D37 3.13989 -0.00003 -0.00014 -0.00128 -0.00142 3.13847 D38 3.13925 -0.00002 -0.00154 0.00058 -0.00093 3.13832 D39 -0.00278 -0.00001 -0.00138 0.00113 -0.00023 -0.00301 D40 -0.00193 -0.00010 -0.00106 -0.00181 -0.00287 -0.00480 D41 3.13973 0.00002 -0.00046 0.00131 0.00083 3.14056 D42 3.14010 -0.00011 -0.00121 -0.00236 -0.00357 3.13653 D43 -0.00143 0.00001 -0.00062 0.00075 0.00014 -0.00129 D44 0.00087 0.00015 0.00150 0.00274 0.00424 0.00511 D45 -3.13769 0.00010 0.00110 0.00202 0.00313 -3.13456 D46 -3.14079 0.00003 0.00091 -0.00037 0.00053 -3.14026 D47 0.00384 -0.00002 0.00051 -0.00110 -0.00058 0.00326 D48 0.00340 -0.00005 -0.00060 -0.00007 -0.00065 0.00275 D49 -3.13692 0.00009 0.00025 0.00236 0.00263 -3.13429 D50 -3.14122 -0.00001 -0.00020 0.00066 0.00046 -3.14076 D51 0.00165 0.00014 0.00064 0.00308 0.00374 0.00539 Item Value Threshold Converged? Maximum Force 0.003047 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.073150 0.001800 NO RMS Displacement 0.017920 0.001200 NO Predicted change in Energy=-3.183677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004027 -0.030626 0.111766 2 6 0 -0.027739 0.025237 1.605074 3 6 0 1.307455 -0.090769 0.852336 4 1 0 1.850931 0.848146 0.796839 5 6 0 2.208729 -1.285175 0.904559 6 6 0 2.676587 -1.887356 -0.264928 7 6 0 3.575455 -2.947277 -0.205205 8 6 0 4.023378 -3.418706 1.024455 9 6 0 3.571155 -2.819619 2.196029 10 6 0 2.672179 -1.760244 2.134727 11 1 0 2.329526 -1.294090 3.050841 12 1 0 3.919518 -3.175700 3.158306 13 1 0 4.722766 -4.244973 1.069385 14 1 0 3.926220 -3.405006 -1.122575 15 1 0 2.336744 -1.526318 -1.227635 16 1 0 -0.230796 1.016730 1.994225 17 6 0 -0.619579 -1.089065 2.435176 18 1 0 -0.362912 -2.074348 2.050380 19 1 0 -0.259780 -1.023586 3.464135 20 1 0 -1.708848 -1.005780 2.456462 21 17 0 -0.652405 -1.447225 -0.723391 22 17 0 -0.369835 1.475025 -0.792921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494690 0.000000 3 C 1.500328 1.537145 0.000000 4 H 2.156993 2.204501 1.086281 0.000000 5 C 2.657654 2.685086 1.497207 2.165798 0.000000 6 C 3.275961 3.803722 2.520026 3.048283 1.396143 7 C 4.621950 5.009586 3.797612 4.287576 2.421177 8 C 5.335473 5.348776 4.298957 4.793471 2.803441 9 C 4.984680 4.625416 3.791632 4.285954 2.424586 10 C 3.768684 3.279943 2.508813 3.044354 1.397780 11 H 3.955053 3.063913 2.706665 3.146228 2.149697 12 H 5.874007 5.314072 4.653726 5.103618 3.402977 13 H 6.398769 6.410067 5.382274 5.853339 3.886895 14 H 5.319176 5.902579 4.662872 5.106886 3.398932 15 H 3.077768 4.002792 2.728831 3.157941 2.149603 16 H 2.166967 1.084310 2.212844 2.407434 3.526672 17 C 2.628196 1.510303 2.686157 3.541236 3.221889 18 H 2.840717 2.172302 2.856575 3.874718 2.923873 19 H 3.506272 2.147086 3.185572 3.882389 3.565584 20 H 3.063081 2.148019 3.536742 4.343203 4.223017 21 Cl 1.770634 2.824908 2.857261 3.721091 3.295841 22 Cl 1.795889 2.822994 2.823452 2.802163 4.141152 6 7 8 9 10 6 C 0.000000 7 C 1.391029 0.000000 8 C 2.412755 1.391023 0.000000 9 C 2.779510 2.404628 1.391400 0.000000 10 C 2.403024 2.774930 2.410174 1.390752 0.000000 11 H 3.386258 3.858393 3.389597 2.144665 1.083502 12 H 3.863061 3.388769 2.150152 1.083571 2.146412 13 H 3.394937 2.150562 1.083457 2.151086 3.393191 14 H 2.144855 1.083569 2.149272 3.388493 3.858482 15 H 1.082888 2.144503 3.390838 3.862367 3.387140 16 H 4.689389 5.919323 6.221860 5.404917 4.019775 17 C 4.335037 5.293663 5.382788 4.540293 3.372895 18 H 3.825464 4.621731 4.700995 4.006685 3.052466 19 H 4.824341 5.645677 5.480336 4.417000 3.302480 20 H 5.235951 6.227177 6.382106 5.588942 4.457143 21 Cl 3.389114 4.515913 5.366997 5.314597 4.395416 22 Cl 4.567830 5.955458 6.822887 6.550511 5.319016 11 12 13 14 15 11 H 0.000000 12 H 2.465782 0.000000 13 H 4.285030 2.480352 0.000000 14 H 4.941944 4.287023 2.478854 0.000000 15 H 4.284780 4.945919 4.284914 2.463117 0.000000 16 H 3.607156 6.013041 7.285508 6.822535 4.841460 17 C 3.019652 5.047808 6.353408 6.219764 4.727285 18 H 2.976398 4.558473 5.615878 5.498632 4.281806 19 H 2.635999 4.710803 6.398276 6.650690 5.385850 20 H 4.092050 6.072861 7.333622 7.093644 5.496394 21 Cl 4.812504 6.241609 6.319328 4.995604 3.032413 22 Cl 5.452436 7.459221 7.881697 6.509952 4.064801 16 17 18 19 20 16 H 0.000000 17 C 2.186313 0.000000 18 H 3.094410 1.088453 0.000000 19 H 2.514829 1.092016 1.764495 0.000000 20 H 2.547321 1.092656 1.765867 1.765084 0.000000 21 Cl 3.692461 3.178979 2.858479 4.227174 3.379706 22 Cl 2.827993 4.130078 4.547797 4.937377 4.301841 21 22 21 Cl 0.000000 22 Cl 2.936703 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 -1.545837 -0.016944 -0.082252 2 6 0 -1.213580 1.434147 -0.216572 3 6 0 -0.337025 0.363186 -0.885533 4 1 0 -0.512704 0.271682 -1.953602 5 6 0 1.077805 0.063094 -0.498454 6 6 0 1.488932 -1.242546 -0.223688 7 6 0 2.822360 -1.520779 0.058298 8 6 0 3.765783 -0.498606 0.065944 9 6 0 3.368821 0.804803 -0.216088 10 6 0 2.035229 1.081487 -0.497462 11 1 0 1.734454 2.097704 -0.722880 12 1 0 4.097693 1.606591 -0.218905 13 1 0 4.803841 -0.716739 0.286700 14 1 0 3.123791 -2.539358 0.272212 15 1 0 0.763339 -2.046364 -0.229953 16 1 0 -1.865701 1.963041 -0.902676 17 6 0 -0.765575 2.265010 0.962398 18 1 0 -0.075819 1.727531 1.610536 19 1 0 -0.266335 3.172118 0.615391 20 1 0 -1.628612 2.566952 1.560640 21 17 0 -1.397925 -0.804267 1.496795 22 17 0 -2.975923 -0.636926 -0.974266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3029023 0.4453019 0.4136743 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 861.3142470074 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= 2.09D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273128/Gau-205725.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999966 0.007843 0.001559 -0.002039 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) = -1307.61332415 A.U. after 11 cycles NFock= 11 Conv=0.93D-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 -0.001948904 0.002762143 -0.002036180 2 6 0.000523740 -0.000232795 0.001207674 3 6 0.000984023 0.000250565 0.000824523 4 1 -0.000157828 -0.000032519 -0.000161401 5 6 -0.000319279 -0.000327426 0.000898851 6 6 0.000327406 -0.000187721 -0.000285501 7 6 -0.000130236 0.000207998 0.000166262 8 6 -0.000194024 0.000262894 0.000157383 9 6 0.000051290 0.000052986 -0.000626535 10 6 -0.000301033 -0.000017590 -0.000463052 11 1 -0.000027524 0.000016062 0.000063605 12 1 -0.000045790 0.000032160 0.000062574 13 1 -0.000015142 -0.000014950 0.000028749 14 1 -0.000001001 0.000015059 -0.000019058 15 1 -0.000172574 0.000043168 0.000067163 16 1 0.000222015 0.000160380 -0.000167692 17 6 0.000167042 -0.000157282 -0.000042143 18 1 0.000069501 -0.000020054 -0.000072675 19 1 -0.000007060 0.000098038 0.000243808 20 1 0.000103065 0.000066679 -0.000163586 21 17 -0.000030312 -0.001713467 -0.000729533 22 17 0.000902625 -0.001264330 0.001046766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002762143 RMS 0.000658218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002049874 RMS 0.000356418 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 7 8 9 DE= -2.83D-04 DEPred=-3.18D-04 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 2.8783D+00 3.7190D-01 Trust test= 8.88D-01 RLast= 1.24D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00389 0.00822 0.01735 0.02023 0.02657 Eigenvalues --- 0.02808 0.02814 0.02836 0.02844 0.02858 Eigenvalues --- 0.02861 0.02863 0.02865 0.02953 0.03744 Eigenvalues --- 0.04297 0.05433 0.05680 0.06103 0.08880 Eigenvalues --- 0.09522 0.10868 0.14513 0.15906 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.16206 0.18300 0.21946 0.21996 0.23539 Eigenvalues --- 0.23543 0.24424 0.24894 0.27422 0.29104 Eigenvalues --- 0.29727 0.32166 0.32253 0.32320 0.33129 Eigenvalues --- 0.33250 0.33259 0.33303 0.33395 0.33881 Eigenvalues --- 0.34290 0.34404 0.50367 0.50587 0.56064 Eigenvalues --- 0.56594 0.56876 0.59423 1.11619 9.68199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-5.22899744D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11239 -0.11239 Iteration 1 RMS(Cart)= 0.00921520 RMS(Int)= 0.00003589 Iteration 2 RMS(Cart)= 0.00003858 RMS(Int)= 0.00001426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82456 0.00130 -0.00143 0.00557 0.00413 2.82869 R2 2.83521 0.00069 0.00024 0.00412 0.00437 2.83958 R3 3.34601 0.00145 0.00000 0.00046 0.00050 3.34651 R4 3.39374 -0.00205 -0.00002 0.00017 0.00018 3.39392 R5 2.90478 -0.00066 0.00102 -0.00316 -0.00215 2.90263 R6 2.04905 0.00004 -0.00021 0.00021 0.00000 2.04905 R7 2.85406 -0.00014 -0.00017 -0.00060 -0.00077 2.85329 R8 2.05277 -0.00010 -0.00016 -0.00018 -0.00034 2.05243 R9 2.82931 -0.00056 0.00014 -0.00178 -0.00164 2.82767 R10 2.63833 0.00005 0.00013 0.00008 0.00021 2.63854 R11 2.64142 -0.00078 -0.00009 -0.00122 -0.00131 2.64011 R12 2.62866 -0.00041 0.00005 -0.00070 -0.00065 2.62801 R13 2.04636 0.00001 -0.00022 -0.00004 -0.00026 2.04610 R14 2.62865 -0.00019 -0.00000 -0.00039 -0.00039 2.62826 R15 2.04765 0.00001 -0.00007 0.00004 -0.00002 2.04762 R16 2.62937 -0.00036 0.00002 -0.00064 -0.00062 2.62875 R17 2.04744 0.00000 -0.00007 0.00002 -0.00005 2.04739 R18 2.62814 -0.00024 0.00004 -0.00052 -0.00048 2.62766 R19 2.04765 0.00003 -0.00008 0.00011 0.00002 2.04768 R20 2.04752 0.00007 -0.00010 0.00022 0.00012 2.04765 R21 2.05688 0.00006 0.00014 0.00022 0.00036 2.05724 R22 2.06361 0.00023 -0.00009 0.00075 0.00066 2.06427 R23 2.06482 -0.00010 0.00008 -0.00034 -0.00026 2.06456 R24 5.54956 0.00033 0.00035 0.00167 0.00198 5.55154 A1 2.08663 0.00020 -0.00158 0.00477 0.00316 2.08979 A2 2.05729 0.00012 -0.00046 0.00400 0.00352 2.06081 A3 2.12096 -0.00032 0.00057 -0.00383 -0.00327 2.11769 A4 2.05231 -0.00022 0.00068 -0.00318 -0.00251 2.04980 A5 1.97873 0.00001 -0.00180 -0.00153 -0.00336 1.97537 A6 2.12925 -0.00023 -0.00150 0.00093 -0.00057 2.12868 A7 1.99043 -0.00006 0.00115 -0.00206 -0.00093 1.98950 A8 2.15778 -0.00022 0.00118 -0.00161 -0.00044 2.15734 A9 1.98669 0.00024 0.00045 0.00218 0.00256 1.98924 A10 1.95496 0.00001 -0.00129 -0.00061 -0.00190 1.95306 A11 2.17994 -0.00061 0.00024 -0.00416 -0.00392 2.17602 A12 1.97617 -0.00005 0.00175 -0.00064 0.00109 1.97726 A13 2.17245 -0.00037 -0.00010 0.00020 0.00010 2.17255 A14 1.97158 0.00044 -0.00003 0.00235 0.00228 1.97386 A15 2.11366 -0.00057 -0.00045 -0.00158 -0.00203 2.11163 A16 2.09604 0.00034 0.00041 0.00080 0.00121 2.09725 A17 2.07089 0.00023 -0.00006 0.00076 0.00069 2.07158 A18 2.10508 -0.00007 0.00014 -0.00021 -0.00007 2.10502 A19 2.08946 -0.00012 -0.00021 -0.00082 -0.00103 2.08843 A20 2.08864 0.00020 0.00007 0.00103 0.00110 2.08974 A21 2.09933 -0.00013 -0.00010 -0.00035 -0.00045 2.09889 A22 2.08829 0.00004 0.00007 0.00003 0.00010 2.08840 A23 2.09556 0.00008 0.00003 0.00032 0.00035 2.09590 A24 2.08720 0.00002 -0.00007 0.00010 0.00003 2.08723 A25 2.09784 0.00002 0.00002 0.00015 0.00017 2.09801 A26 2.09814 -0.00004 0.00005 -0.00025 -0.00020 2.09794 A27 2.09549 0.00015 0.00018 0.00055 0.00073 2.09622 A28 2.09645 0.00000 0.00000 0.00017 0.00017 2.09662 A29 2.09125 -0.00016 -0.00018 -0.00072 -0.00090 2.09035 A30 2.10831 -0.00020 -0.00009 -0.00084 -0.00093 2.10738 A31 2.08638 0.00011 0.00010 0.00041 0.00051 2.08689 A32 2.08848 0.00009 -0.00001 0.00043 0.00042 2.08890 A33 1.96184 -0.00007 -0.00025 -0.00049 -0.00073 1.96111 A34 1.92254 0.00004 -0.00095 0.00079 -0.00016 1.92238 A35 1.92317 -0.00022 0.00084 -0.00169 -0.00086 1.92231 A36 1.88567 0.00007 0.00048 0.00080 0.00127 1.88694 A37 1.88700 0.00011 -0.00007 0.00029 0.00021 1.88721 A38 1.88130 0.00008 -0.00003 0.00038 0.00035 1.88165 D1 -2.49172 -0.00076 0.00384 -0.00893 -0.00513 -2.49685 D2 -0.01177 -0.00062 -0.00060 -0.00577 -0.00638 -0.01815 D3 -0.05325 0.00055 0.00107 0.00532 0.00639 -0.04686 D4 2.42670 0.00069 -0.00337 0.00848 0.00515 2.43184 D5 2.55217 -0.00012 -0.00069 -0.00576 -0.00642 2.54575 D6 0.06217 -0.00003 0.00120 -0.00285 -0.00164 0.06053 D7 0.06787 -0.00010 -0.00310 0.00469 0.00159 0.06946 D8 -2.42213 -0.00001 -0.00121 0.00761 0.00637 -2.41576 D9 -0.02331 0.00009 0.00000 0.00066 0.00066 -0.02265 D10 2.49099 0.00029 0.00276 0.00473 0.00751 2.49850 D11 -2.56980 0.00007 -0.00495 0.00264 -0.00233 -2.57213 D12 -0.05550 0.00027 -0.00220 0.00672 0.00452 -0.05098 D13 0.71116 -0.00002 0.00245 0.00937 0.01181 0.72298 D14 2.81498 0.00006 0.00224 0.01061 0.01283 2.82781 D15 -1.39479 0.00004 0.00213 0.01051 0.01263 -1.38216 D16 -0.54718 -0.00002 0.00244 0.00802 0.01048 -0.53670 D17 1.55663 0.00005 0.00222 0.00926 0.01150 1.56813 D18 -2.65314 0.00004 0.00212 0.00917 0.01130 -2.64184 D19 -3.09479 0.00005 -0.00273 0.01127 0.00853 -3.08626 D20 -0.99097 0.00012 -0.00295 0.01251 0.00955 -0.98142 D21 1.08244 0.00011 -0.00306 0.01242 0.00935 1.09180 D22 0.96367 -0.00008 0.00200 0.00688 0.00888 0.97255 D23 -2.25626 -0.00008 0.00041 0.00654 0.00695 -2.24931 D24 2.24640 0.00010 0.00096 0.00764 0.00860 2.25501 D25 -0.97352 0.00011 -0.00062 0.00730 0.00668 -0.96685 D26 -1.52106 0.00015 0.00429 0.01078 0.01507 -1.50599 D27 1.54219 0.00015 0.00270 0.01044 0.01315 1.55534 D28 3.07540 -0.00003 -0.00091 -0.00155 -0.00246 3.07294 D29 -0.06630 -0.00005 -0.00105 -0.00196 -0.00300 -0.06930 D30 0.01104 -0.00004 0.00063 -0.00122 -0.00059 0.01046 D31 -3.13066 -0.00006 0.00050 -0.00162 -0.00113 -3.13178 D32 -3.07591 0.00008 0.00108 0.00187 0.00296 -3.07294 D33 0.06113 0.00004 0.00072 0.00103 0.00175 0.06288 D34 -0.01074 0.00005 -0.00048 0.00143 0.00096 -0.00979 D35 3.12630 0.00001 -0.00085 0.00059 -0.00026 3.12604 D36 -0.00338 0.00002 -0.00024 0.00042 0.00019 -0.00319 D37 3.13847 0.00000 -0.00016 0.00018 0.00002 3.13849 D38 3.13832 0.00004 -0.00010 0.00083 0.00073 3.13905 D39 -0.00301 0.00003 -0.00003 0.00059 0.00056 -0.00245 D40 -0.00480 0.00001 -0.00032 0.00019 -0.00013 -0.00494 D41 3.14056 -0.00001 0.00009 -0.00046 -0.00037 3.14019 D42 3.13653 0.00002 -0.00040 0.00044 0.00004 3.13657 D43 -0.00129 -0.00000 0.00002 -0.00021 -0.00020 -0.00148 D44 0.00511 -0.00000 0.00048 0.00002 0.00050 0.00561 D45 -3.13456 -0.00002 0.00035 -0.00055 -0.00020 -3.13476 D46 -3.14026 0.00002 0.00006 0.00067 0.00073 -3.13952 D47 0.00326 0.00000 -0.00007 0.00010 0.00004 0.00329 D48 0.00275 -0.00003 -0.00007 -0.00085 -0.00092 0.00183 D49 -3.13429 0.00001 0.00030 -0.00000 0.00029 -3.13399 D50 -3.14076 -0.00001 0.00005 -0.00028 -0.00023 -3.14099 D51 0.00539 0.00002 0.00042 0.00057 0.00099 0.00638 Item Value Threshold Converged? Maximum Force 0.002050 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.032102 0.001800 NO RMS Displacement 0.009213 0.001200 NO Predicted change in Energy=-2.627813D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001445 -0.035883 0.111628 2 6 0 -0.026357 0.026763 1.606935 3 6 0 1.306960 -0.091581 0.853557 4 1 0 1.849258 0.847316 0.790332 5 6 0 2.206221 -1.286420 0.905733 6 6 0 2.678961 -1.882018 -0.265294 7 6 0 3.578556 -2.940994 -0.207805 8 6 0 4.021953 -3.417944 1.021130 9 6 0 3.564561 -2.825235 2.193553 10 6 0 2.664474 -1.766988 2.134926 11 1 0 2.318076 -1.305707 3.052176 12 1 0 3.909198 -3.185715 3.155548 13 1 0 4.721803 -4.243844 1.065001 14 1 0 3.933218 -3.393642 -1.126184 15 1 0 2.341187 -1.515933 -1.226666 16 1 0 -0.230243 1.020932 1.988757 17 6 0 -0.615488 -1.084196 2.442684 18 1 0 -0.349099 -2.070758 2.067347 19 1 0 -0.263244 -1.006598 3.473781 20 1 0 -1.705283 -1.008103 2.455231 21 17 0 -0.646571 -1.458684 -0.720109 22 17 0 -0.366810 1.464506 -0.804219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496877 0.000000 3 C 1.502641 1.536007 0.000000 4 H 2.157567 2.204105 1.086099 0.000000 5 C 2.656216 2.683382 1.496340 2.166465 0.000000 6 C 3.274046 3.803608 2.517912 3.041713 1.396254 7 C 4.619245 5.009617 3.795497 4.282294 2.420927 8 C 5.331980 5.347709 4.296971 4.792318 2.802426 9 C 4.981033 4.623063 3.790147 4.289397 2.423122 10 C 3.765924 3.276719 2.508334 3.050753 1.397089 11 H 3.952980 3.059504 2.707468 3.157726 2.149442 12 H 5.870044 5.311009 4.652362 5.109103 3.401340 13 H 6.395126 6.409119 5.380256 5.852082 3.885856 14 H 5.316536 5.903163 4.660495 5.099181 3.398762 15 H 3.075056 4.001808 2.725020 3.145667 2.148958 16 H 2.166599 1.084310 2.211189 2.406385 3.526070 17 C 2.629332 1.509895 2.684476 3.540618 3.219496 18 H 2.844017 2.171575 2.851834 3.870232 2.914480 19 H 3.509476 2.146874 3.188788 3.885944 3.573713 20 H 3.057877 2.146939 3.532560 4.341570 4.216428 21 Cl 1.770896 2.829550 2.856866 3.718633 3.288078 22 Cl 1.795983 2.827839 2.823320 2.799013 4.136668 6 7 8 9 10 6 C 0.000000 7 C 1.390685 0.000000 8 C 2.411966 1.390814 0.000000 9 C 2.778465 2.404187 1.391074 0.000000 10 C 2.403018 2.775289 2.410176 1.390497 0.000000 11 H 3.386440 3.858815 3.389674 2.144744 1.083568 12 H 3.862028 3.388415 2.149973 1.083584 2.145645 13 H 3.394276 2.150458 1.083432 2.150649 3.392957 14 H 2.144597 1.083556 2.149284 3.388162 3.858828 15 H 1.082750 2.144751 3.390459 3.861193 3.386421 16 H 4.687359 5.918504 6.222628 5.406985 4.021598 17 C 4.338555 5.297433 5.382663 4.534986 3.364383 18 H 3.827007 4.621699 4.692076 3.987719 3.029598 19 H 4.837728 5.661748 5.494816 4.427021 3.307908 20 H 5.233219 6.224691 6.376928 5.580475 4.446715 21 Cl 3.383080 4.506816 5.354038 5.300049 4.382841 22 Cl 4.557015 5.943908 6.814063 6.545547 5.316936 11 12 13 14 15 11 H 0.000000 12 H 2.465114 0.000000 13 H 4.284789 2.479990 0.000000 14 H 4.942352 4.286844 2.479113 0.000000 15 H 4.284066 4.944758 4.284923 2.463828 0.000000 16 H 3.610822 6.016000 7.286560 6.820976 4.835998 17 C 3.004388 5.039578 6.353587 6.225840 4.732067 18 H 2.944319 4.534358 5.607232 5.503353 4.289055 19 H 2.632571 4.717955 6.413476 6.668429 5.397841 20 H 4.078275 6.062577 7.328724 7.092955 5.494377 21 Cl 4.800278 6.225623 6.305804 4.988328 3.030936 22 Cl 5.454766 7.455773 7.872307 6.495806 4.049040 16 17 18 19 20 16 H 0.000000 17 C 2.187699 0.000000 18 H 3.094972 1.088644 0.000000 19 H 2.513417 1.092364 1.765748 0.000000 20 H 2.551534 1.092520 1.766048 1.765481 0.000000 21 Cl 3.695914 3.185038 2.869327 4.235568 3.377378 22 Cl 2.831276 4.135227 4.554591 4.941495 4.304570 21 22 21 Cl 0.000000 22 Cl 2.937751 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 -1.547073 -0.014557 -0.078800 2 6 0 -1.214335 1.437268 -0.227560 3 6 0 -0.338700 0.362273 -0.888593 4 1 0 -0.517279 0.258951 -1.954917 5 6 0 1.074620 0.063291 -0.498502 6 6 0 1.484025 -1.243456 -0.225878 7 6 0 2.816615 -1.523652 0.056431 8 6 0 3.760562 -0.502268 0.066701 9 6 0 3.364799 0.801635 -0.213111 10 6 0 2.031982 1.080787 -0.494456 11 1 0 1.732421 2.097752 -0.718432 12 1 0 4.094066 1.603086 -0.213731 13 1 0 4.798290 -0.721279 0.288015 14 1 0 3.116852 -2.542924 0.268645 15 1 0 0.756675 -2.045482 -0.233913 16 1 0 -1.870182 1.956984 -0.917118 17 6 0 -0.764295 2.278185 0.942954 18 1 0 -0.064428 1.749619 1.587897 19 1 0 -0.276815 3.188547 0.586776 20 1 0 -1.625465 2.574465 1.546448 21 17 0 -1.388871 -0.794340 1.503282 22 17 0 -2.973090 -0.650175 -0.966504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3001907 0.4466646 0.4143521 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 861.5550543354 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= 2.08D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273128/Gau-205725.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 0.002913 -0.000435 -0.000113 Ang= 0.34 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) = -1307.61335609 A.U. after 10 cycles NFock= 10 Conv=0.83D-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 -0.000418832 0.002509093 -0.001362013 2 6 0.000263832 0.000078122 -0.000028498 3 6 -0.000100977 0.000400024 -0.000000410 4 1 0.000044957 -0.000024189 -0.000023482 5 6 -0.000106440 -0.000080286 0.000649541 6 6 0.000242617 -0.000103671 -0.000134250 7 6 -0.000153569 0.000162824 -0.000068147 8 6 -0.000038598 0.000100525 0.000214465 9 6 0.000104685 -0.000175463 -0.000157741 10 6 -0.000159308 0.000028154 -0.000282095 11 1 0.000018010 -0.000024467 0.000008002 12 1 0.000012262 -0.000023096 0.000037902 13 1 0.000016321 -0.000015131 0.000016478 14 1 0.000011358 -0.000009277 -0.000018101 15 1 -0.000097257 0.000037709 -0.000064299 16 1 0.000126239 0.000072618 0.000081119 17 6 0.000006792 -0.000133866 0.000019486 18 1 -0.000006107 0.000074682 0.000033962 19 1 -0.000056646 -0.000004486 0.000014324 20 1 0.000007729 -0.000004341 -0.000044045 21 17 -0.000308009 -0.001434733 -0.000318950 22 17 0.000590942 -0.001430744 0.001426751 ------------------------------------------------------------------- Cartesian Forces: Max 0.002509093 RMS 0.000494709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002302116 RMS 0.000272268 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 7 8 9 10 DE= -3.19D-05 DEPred=-2.63D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 2.8783D+00 1.4132D-01 Trust test= 1.22D+00 RLast= 4.71D-02 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00338 0.00703 0.01761 0.02043 0.02695 Eigenvalues --- 0.02795 0.02816 0.02838 0.02843 0.02858 Eigenvalues --- 0.02861 0.02864 0.02866 0.02969 0.03702 Eigenvalues --- 0.04262 0.05431 0.05685 0.06571 0.09070 Eigenvalues --- 0.09536 0.10654 0.14857 0.15773 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16070 Eigenvalues --- 0.16203 0.18249 0.21740 0.22000 0.22376 Eigenvalues --- 0.23542 0.24135 0.24625 0.26756 0.29174 Eigenvalues --- 0.29729 0.32177 0.32232 0.32353 0.33247 Eigenvalues --- 0.33259 0.33290 0.33326 0.33448 0.33792 Eigenvalues --- 0.34305 0.34427 0.50351 0.50583 0.55375 Eigenvalues --- 0.56587 0.56878 0.59169 1.10969 9.55299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-1.67951475D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85489 -0.81982 -0.03507 Iteration 1 RMS(Cart)= 0.00996945 RMS(Int)= 0.00003455 Iteration 2 RMS(Cart)= 0.00004305 RMS(Int)= 0.00000717 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82869 0.00015 0.00308 -0.00205 0.00103 2.82972 R2 2.83958 0.00005 0.00381 -0.00249 0.00133 2.84091 R3 3.34651 0.00116 0.00043 -0.00109 -0.00065 3.34586 R4 3.39392 -0.00230 0.00015 -0.00144 -0.00128 3.39264 R5 2.90263 -0.00022 -0.00152 0.00014 -0.00139 2.90124 R6 2.04905 0.00007 -0.00007 0.00022 0.00016 2.04921 R7 2.85329 0.00008 -0.00071 0.00086 0.00015 2.85344 R8 2.05243 0.00000 -0.00034 0.00017 -0.00018 2.05225 R9 2.82767 -0.00000 -0.00136 0.00100 -0.00035 2.82732 R10 2.63854 0.00015 0.00022 0.00018 0.00040 2.63894 R11 2.64011 -0.00021 -0.00114 0.00014 -0.00101 2.63911 R12 2.62801 -0.00017 -0.00054 -0.00007 -0.00061 2.62740 R13 2.04610 0.00010 -0.00029 0.00057 0.00028 2.04638 R14 2.62826 0.00010 -0.00034 0.00043 0.00009 2.62835 R15 2.04762 0.00002 -0.00004 0.00010 0.00006 2.04768 R16 2.62875 -0.00018 -0.00052 -0.00012 -0.00064 2.62811 R17 2.04739 0.00002 -0.00006 0.00012 0.00006 2.04745 R18 2.62766 0.00011 -0.00040 0.00053 0.00013 2.62779 R19 2.04768 0.00005 -0.00001 0.00016 0.00016 2.04783 R20 2.04765 -0.00001 0.00008 -0.00013 -0.00005 2.04759 R21 2.05724 -0.00008 0.00035 -0.00052 -0.00017 2.05707 R22 2.06427 -0.00001 0.00053 -0.00043 0.00010 2.06437 R23 2.06456 -0.00001 -0.00019 0.00017 -0.00002 2.06454 R24 5.55154 0.00031 0.00180 -0.00138 0.00040 5.55194 A1 2.08979 -0.00016 0.00221 -0.00151 0.00068 2.09047 A2 2.06081 -0.00034 0.00286 -0.00340 -0.00055 2.06025 A3 2.11769 -0.00018 -0.00262 0.00110 -0.00152 2.11618 A4 2.04980 -0.00030 -0.00193 0.00237 0.00043 2.05023 A5 1.97537 0.00016 -0.00343 0.00339 -0.00005 1.97532 A6 2.12868 -0.00020 -0.00096 -0.00085 -0.00180 2.12687 A7 1.98950 -0.00003 -0.00043 -0.00062 -0.00106 1.98844 A8 2.15734 0.00001 -0.00001 0.00103 0.00102 2.15837 A9 1.98924 0.00002 0.00233 -0.00144 0.00085 1.99009 A10 1.95306 0.00018 -0.00203 0.00253 0.00050 1.95355 A11 2.17602 -0.00029 -0.00327 -0.00056 -0.00383 2.17219 A12 1.97726 0.00000 0.00148 0.00043 0.00190 1.97916 A13 2.17255 -0.00006 0.00005 -0.00053 -0.00048 2.17207 A14 1.97386 0.00007 0.00194 -0.00090 0.00102 1.97488 A15 2.11163 -0.00039 -0.00188 -0.00124 -0.00312 2.10851 A16 2.09725 0.00039 0.00116 0.00169 0.00285 2.10010 A17 2.07158 0.00000 0.00057 -0.00035 0.00022 2.07181 A18 2.10502 -0.00000 -0.00002 0.00006 0.00004 2.10506 A19 2.08843 -0.00005 -0.00095 0.00013 -0.00082 2.08761 A20 2.08974 0.00005 0.00096 -0.00019 0.00078 2.09051 A21 2.09889 -0.00001 -0.00041 0.00014 -0.00028 2.09861 A22 2.08840 0.00001 0.00011 0.00005 0.00016 2.08855 A23 2.09590 0.00000 0.00030 -0.00019 0.00012 2.09602 A24 2.08723 0.00002 0.00001 0.00009 0.00010 2.08733 A25 2.09801 0.00001 0.00015 -0.00002 0.00013 2.09814 A26 2.09794 -0.00003 -0.00016 -0.00007 -0.00023 2.09771 A27 2.09622 -0.00001 0.00068 -0.00044 0.00023 2.09645 A28 2.09662 -0.00000 0.00015 -0.00011 0.00003 2.09665 A29 2.09035 0.00001 -0.00082 0.00056 -0.00027 2.09008 A30 2.10738 0.00000 -0.00082 0.00051 -0.00031 2.10707 A31 2.08689 0.00003 0.00047 0.00001 0.00047 2.08736 A32 2.08890 -0.00003 0.00035 -0.00051 -0.00016 2.08874 A33 1.96111 -0.00001 -0.00070 0.00038 -0.00033 1.96078 A34 1.92238 0.00007 -0.00043 0.00051 0.00008 1.92246 A35 1.92231 -0.00005 -0.00047 0.00017 -0.00031 1.92200 A36 1.88694 -0.00001 0.00124 -0.00045 0.00079 1.88774 A37 1.88721 0.00001 0.00016 -0.00035 -0.00020 1.88702 A38 1.88165 -0.00001 0.00029 -0.00031 -0.00002 1.88163 D1 -2.49685 -0.00033 -0.00319 -0.00035 -0.00356 -2.50041 D2 -0.01815 -0.00032 -0.00564 0.00093 -0.00471 -0.02286 D3 -0.04686 0.00016 0.00580 -0.00718 -0.00138 -0.04824 D4 2.43184 0.00017 0.00335 -0.00590 -0.00253 2.42931 D5 2.54575 0.00025 -0.00571 0.00268 -0.00302 2.54273 D6 0.06053 0.00027 -0.00103 0.00113 0.00010 0.06063 D7 0.06946 -0.00028 0.00039 -0.00373 -0.00334 0.06612 D8 -2.41576 -0.00027 0.00507 -0.00528 -0.00022 -2.41598 D9 -0.02265 0.00002 0.00057 -0.00148 -0.00091 -0.02356 D10 2.49850 0.00008 0.00728 -0.00349 0.00380 2.50230 D11 -2.57213 0.00000 -0.00354 0.00093 -0.00261 -2.57474 D12 -0.05098 0.00006 0.00318 -0.00108 0.00210 -0.04888 D13 0.72298 -0.00003 0.01087 -0.00030 0.01056 0.73354 D14 2.82781 -0.00000 0.01167 -0.00026 0.01141 2.83922 D15 -1.38216 -0.00000 0.01146 -0.00022 0.01125 -1.37091 D16 -0.53670 0.00002 0.00972 0.00048 0.01022 -0.52649 D17 1.56813 0.00004 0.01053 0.00053 0.01106 1.57920 D18 -2.64184 0.00004 0.01032 0.00057 0.01090 -2.63094 D19 -3.08626 0.00002 0.00644 0.00265 0.00908 -3.07717 D20 -0.98142 0.00005 0.00725 0.00269 0.00993 -0.97149 D21 1.09180 0.00005 0.00704 0.00273 0.00977 1.10156 D22 0.97255 0.00007 0.00821 0.00381 0.01203 0.98458 D23 -2.24931 0.00008 0.00607 0.00532 0.01139 -2.23791 D24 2.25501 0.00002 0.00765 0.00276 0.01041 2.26542 D25 -0.96685 0.00003 0.00551 0.00426 0.00977 -0.95708 D26 -1.50599 0.00006 0.01422 0.00115 0.01538 -1.49061 D27 1.55534 0.00007 0.01208 0.00266 0.01474 1.57008 D28 3.07294 0.00001 -0.00239 0.00124 -0.00114 3.07180 D29 -0.06930 -0.00001 -0.00289 0.00072 -0.00217 -0.07146 D30 0.01046 -0.00002 -0.00030 -0.00033 -0.00064 0.00982 D31 -3.13178 -0.00003 -0.00081 -0.00085 -0.00166 -3.13345 D32 -3.07294 0.00002 0.00287 -0.00156 0.00131 -3.07163 D33 0.06288 0.00001 0.00172 -0.00094 0.00079 0.06367 D34 -0.00979 0.00001 0.00067 -0.00014 0.00053 -0.00926 D35 3.12604 0.00000 -0.00048 0.00049 0.00001 3.12605 D36 -0.00319 0.00001 0.00009 0.00010 0.00019 -0.00300 D37 3.13849 0.00000 -0.00003 0.00008 0.00004 3.13853 D38 3.13905 0.00003 0.00059 0.00062 0.00121 3.14026 D39 -0.00245 0.00002 0.00047 0.00060 0.00107 -0.00139 D40 -0.00494 0.00001 -0.00021 0.00060 0.00039 -0.00455 D41 3.14019 -0.00000 -0.00029 0.00019 -0.00009 3.14010 D42 3.13657 0.00002 -0.00009 0.00062 0.00053 3.13710 D43 -0.00148 0.00000 -0.00016 0.00022 0.00005 -0.00143 D44 0.00561 -0.00002 0.00057 -0.00107 -0.00050 0.00511 D45 -3.13476 -0.00001 -0.00006 -0.00039 -0.00045 -3.13521 D46 -3.13952 -0.00001 0.00065 -0.00066 -0.00002 -3.13954 D47 0.00329 0.00000 0.00001 0.00002 0.00003 0.00332 D48 0.00183 0.00001 -0.00081 0.00084 0.00004 0.00186 D49 -3.13399 0.00001 0.00034 0.00021 0.00056 -3.13343 D50 -3.14099 0.00000 -0.00018 0.00017 -0.00001 -3.14099 D51 0.00638 0.00000 0.00098 -0.00046 0.00052 0.00690 Item Value Threshold Converged? Maximum Force 0.002302 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.033567 0.001800 NO RMS Displacement 0.009967 0.001200 NO Predicted change in Energy=-8.413946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000158 -0.042469 0.111762 2 6 0 -0.024116 0.029334 1.607267 3 6 0 1.307389 -0.091435 0.852569 4 1 0 1.849373 0.846959 0.781309 5 6 0 2.205488 -1.286832 0.906617 6 6 0 2.684047 -1.875482 -0.265813 7 6 0 3.583654 -2.934133 -0.210358 8 6 0 4.021190 -3.417974 1.018038 9 6 0 3.557524 -2.832773 2.191364 10 6 0 2.657278 -1.774459 2.134817 11 1 0 2.306532 -1.318880 3.053231 12 1 0 3.897291 -3.198985 3.153019 13 1 0 4.721165 -4.243867 1.060770 14 1 0 3.942926 -3.381334 -1.129648 15 1 0 2.349311 -1.503926 -1.226313 16 1 0 -0.227657 1.025805 1.983465 17 6 0 -0.612594 -1.077604 2.448934 18 1 0 -0.338477 -2.065682 2.083543 19 1 0 -0.267929 -0.988835 3.481746 20 1 0 -1.702833 -1.007385 2.453302 21 17 0 -0.643720 -1.472259 -0.710416 22 17 0 -0.373224 1.451490 -0.811166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497424 0.000000 3 C 1.503345 1.535272 0.000000 4 H 2.158464 2.204694 1.086005 0.000000 5 C 2.654000 2.682226 1.496154 2.166929 0.000000 6 C 3.271966 3.804063 2.515709 3.033946 1.396467 7 C 4.615942 5.010179 3.793695 4.276422 2.420862 8 C 5.327670 5.347488 4.296273 4.791919 2.801956 9 C 4.976484 4.621793 3.790832 4.294934 2.422500 10 C 3.762024 3.274423 2.509767 3.058844 1.396556 11 H 3.949788 3.056209 2.710687 3.171984 2.149230 12 H 5.865192 5.309315 4.653658 5.117484 3.400713 13 H 6.390639 6.409102 5.379582 5.851649 3.885415 14 H 5.313618 5.904302 4.658183 5.090499 3.398824 15 H 3.073243 4.001651 2.720750 3.131636 2.148768 16 H 2.167113 1.084393 2.209868 2.406495 3.525349 17 C 2.628563 1.509974 2.684631 3.542060 3.219333 18 H 2.845344 2.171348 2.849881 3.868588 2.909213 19 H 3.510594 2.147042 3.193670 3.891718 3.583000 20 H 3.051893 2.146778 3.530262 4.341925 4.212517 21 Cl 1.770552 2.830255 2.855945 3.717462 3.281336 22 Cl 1.795306 2.827228 2.823666 2.800245 4.135086 6 7 8 9 10 6 C 0.000000 7 C 1.390362 0.000000 8 C 2.411536 1.390862 0.000000 9 C 2.777964 2.404002 1.390735 0.000000 10 C 2.402904 2.775403 2.410103 1.390564 0.000000 11 H 3.386499 3.858898 3.389434 2.144683 1.083540 12 H 3.861610 3.388336 2.149757 1.083667 2.145610 13 H 3.393953 2.150605 1.083462 2.150230 3.392813 14 H 2.144429 1.083587 2.149424 3.388005 3.858973 15 H 1.082896 2.145054 3.390556 3.860846 3.386034 16 H 4.685588 5.917774 6.223498 5.409199 4.023336 17 C 4.344457 5.303492 5.384864 4.531759 3.358026 18 H 3.832923 4.625937 4.687291 3.972263 3.010313 19 H 4.852268 5.678953 5.510637 4.438387 3.314854 20 H 5.233727 6.225302 6.374588 5.574227 4.438514 21 Cl 3.381464 4.500869 5.341793 5.284106 4.368439 22 Cl 4.551160 5.937300 6.809445 6.543766 5.316907 11 12 13 14 15 11 H 0.000000 12 H 2.464806 0.000000 13 H 4.284379 2.479527 0.000000 14 H 4.942467 4.286791 2.479425 0.000000 15 H 4.283757 4.944494 4.285290 2.464470 0.000000 16 H 3.614424 6.019294 7.287773 6.819685 4.831457 17 C 2.990767 5.033394 6.356194 6.234275 4.739417 18 H 2.914461 4.513301 5.602725 5.512345 4.300572 19 H 2.630666 4.726720 6.430196 6.687325 5.411200 20 H 4.065951 6.054264 7.326781 7.095616 5.495998 21 Cl 4.784617 6.207133 6.292925 4.985744 3.037332 22 Cl 5.457985 7.455131 7.867275 6.487431 4.039681 16 17 18 19 20 16 H 0.000000 17 C 2.188416 0.000000 18 H 3.095091 1.088554 0.000000 19 H 2.511024 1.092417 1.766225 0.000000 20 H 2.555534 1.092507 1.765838 1.765501 0.000000 21 Cl 3.697354 3.184056 2.872548 4.236643 3.368522 22 Cl 2.830611 4.133021 4.555331 4.939167 4.297752 21 22 21 Cl 0.000000 22 Cl 2.937962 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 -1.546022 -0.016106 -0.077726 2 6 0 -1.216864 1.435427 -0.241988 3 6 0 -0.340214 0.357011 -0.894338 4 1 0 -0.519785 0.241175 -1.959112 5 6 0 1.072881 0.062655 -0.500644 6 6 0 1.482621 -1.244788 -0.230784 7 6 0 2.814400 -1.524854 0.053880 8 6 0 3.757350 -0.502554 0.069551 9 6 0 3.361126 0.801604 -0.206711 10 6 0 2.028784 1.080751 -0.490632 11 1 0 1.729306 2.098211 -0.712322 12 1 0 4.089634 1.603848 -0.202689 13 1 0 4.794797 -0.721082 0.292792 14 1 0 3.114984 -2.544523 0.263842 15 1 0 0.754960 -2.046688 -0.242180 16 1 0 -1.874995 1.946422 -0.936002 17 6 0 -0.768800 2.287696 0.921154 18 1 0 -0.059882 1.769849 1.564752 19 1 0 -0.293556 3.201449 0.557049 20 1 0 -1.629617 2.577792 1.528123 21 17 0 -1.378962 -0.781343 1.510153 22 17 0 -2.972652 -0.662628 -0.955143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3001321 0.4476168 0.4148534 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 861.8575122996 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= 2.08D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273128/Gau-205725.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 0.003258 -0.000429 -0.000446 Ang= 0.38 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) = -1307.61336718 A.U. after 10 cycles NFock= 10 Conv=0.90D-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 -0.000121743 0.002680548 -0.000934617 2 6 0.000076103 0.000064257 -0.000217523 3 6 -0.000303797 0.000072669 -0.000150332 4 1 0.000055284 0.000020250 0.000071444 5 6 0.000056054 0.000101509 0.000202734 6 6 0.000122396 -0.000059477 -0.000089655 7 6 -0.000090036 0.000081819 -0.000179329 8 6 0.000049716 -0.000050921 0.000147289 9 6 0.000093662 -0.000177623 0.000093040 10 6 -0.000078937 0.000065923 -0.000064649 11 1 0.000016289 -0.000013536 -0.000000858 12 1 0.000008360 -0.000011341 -0.000013469 13 1 0.000012348 0.000000932 -0.000010218 14 1 0.000011056 -0.000012193 0.000003512 15 1 0.000014339 -0.000001617 -0.000030904 16 1 -0.000018123 -0.000019537 0.000055166 17 6 0.000025520 0.000007847 0.000119114 18 1 -0.000017867 0.000027425 0.000059930 19 1 -0.000044087 -0.000065197 -0.000022188 20 1 -0.000003379 0.000013350 -0.000012325 21 17 -0.000432353 -0.001416508 -0.000305391 22 17 0.000569195 -0.001308578 0.001279227 ------------------------------------------------------------------- Cartesian Forces: Max 0.002680548 RMS 0.000468242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002129249 RMS 0.000246365 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 7 8 9 10 11 DE= -1.11D-05 DEPred=-8.41D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.57D-02 DXNew= 2.8783D+00 1.3707D-01 Trust test= 1.32D+00 RLast= 4.57D-02 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00277 0.00592 0.01781 0.02052 0.02681 Eigenvalues --- 0.02803 0.02822 0.02838 0.02843 0.02858 Eigenvalues --- 0.02861 0.02865 0.02866 0.03081 0.03680 Eigenvalues --- 0.04244 0.05423 0.05687 0.06847 0.08953 Eigenvalues --- 0.09572 0.11330 0.14672 0.15874 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16018 0.16124 Eigenvalues --- 0.16424 0.18153 0.21526 0.22019 0.22241 Eigenvalues --- 0.23588 0.24366 0.24502 0.26968 0.29041 Eigenvalues --- 0.29818 0.32176 0.32237 0.32345 0.33251 Eigenvalues --- 0.33261 0.33308 0.33381 0.33460 0.34257 Eigenvalues --- 0.34328 0.34673 0.50399 0.50657 0.54690 Eigenvalues --- 0.56599 0.56814 0.60102 1.06299 9.30967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-7.40628484D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52945 -0.34925 -0.16845 -0.01176 Iteration 1 RMS(Cart)= 0.00851819 RMS(Int)= 0.00002137 Iteration 2 RMS(Cart)= 0.00002904 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82972 -0.00008 0.00114 -0.00089 0.00025 2.82997 R2 2.84091 -0.00005 0.00152 -0.00112 0.00040 2.84131 R3 3.34586 0.00118 -0.00025 -0.00022 -0.00047 3.34539 R4 3.39264 -0.00213 -0.00065 -0.00052 -0.00116 3.39148 R5 2.90124 0.00008 -0.00102 0.00040 -0.00062 2.90062 R6 2.04921 0.00000 0.00006 -0.00007 -0.00001 2.04919 R7 2.85344 0.00011 -0.00008 0.00044 0.00036 2.85380 R8 2.05225 0.00004 -0.00017 0.00013 -0.00004 2.05221 R9 2.82732 0.00019 -0.00047 0.00073 0.00027 2.82759 R10 2.63894 0.00019 0.00026 0.00020 0.00046 2.63940 R11 2.63911 0.00006 -0.00078 0.00022 -0.00056 2.63855 R12 2.62740 -0.00002 -0.00044 0.00002 -0.00042 2.62698 R13 2.04638 0.00002 0.00008 0.00008 0.00015 2.04653 R14 2.62835 0.00017 -0.00002 0.00027 0.00024 2.62859 R15 2.04768 0.00001 0.00002 0.00001 0.00003 2.04771 R16 2.62811 0.00000 -0.00045 0.00008 -0.00037 2.62774 R17 2.04745 0.00001 0.00001 0.00002 0.00003 2.04748 R18 2.62779 0.00020 -0.00002 0.00034 0.00033 2.62811 R19 2.04783 -0.00001 0.00008 -0.00005 0.00003 2.04786 R20 2.04759 -0.00001 -0.00002 -0.00003 -0.00005 2.04755 R21 2.05707 -0.00005 -0.00001 -0.00012 -0.00013 2.05694 R22 2.06437 -0.00004 0.00016 -0.00019 -0.00003 2.06434 R23 2.06454 0.00000 -0.00005 0.00008 0.00002 2.06456 R24 5.55194 0.00032 0.00060 0.00017 0.00077 5.55271 A1 2.09047 -0.00022 0.00076 -0.00094 -0.00018 2.09029 A2 2.06025 -0.00032 0.00029 -0.00046 -0.00017 2.06008 A3 2.11618 -0.00016 -0.00133 0.00040 -0.00094 2.11524 A4 2.05023 -0.00028 -0.00015 -0.00007 -0.00023 2.05000 A5 1.97532 0.00003 -0.00082 0.00029 -0.00054 1.97478 A6 2.12687 0.00003 -0.00121 0.00072 -0.00050 2.12637 A7 1.98844 -0.00001 -0.00061 0.00065 0.00004 1.98848 A8 2.15837 0.00008 0.00059 0.00050 0.00109 2.15945 A9 1.99009 -0.00008 0.00096 -0.00118 -0.00023 1.98986 A10 1.95355 0.00005 -0.00021 0.00084 0.00062 1.95417 A11 2.17219 0.00003 -0.00271 0.00063 -0.00208 2.17011 A12 1.97916 -0.00003 0.00138 -0.00066 0.00072 1.97988 A13 2.17207 0.00009 -0.00025 0.00077 0.00052 2.17260 A14 1.97488 -0.00007 0.00095 -0.00087 0.00006 1.97494 A15 2.10851 -0.00006 -0.00207 0.00008 -0.00199 2.10652 A16 2.10010 0.00014 0.00177 0.00029 0.00206 2.10216 A17 2.07181 -0.00008 0.00024 -0.00032 -0.00008 2.07173 A18 2.10506 0.00004 0.00003 0.00015 0.00017 2.10523 A19 2.08761 0.00001 -0.00064 0.00024 -0.00040 2.08721 A20 2.09051 -0.00004 0.00062 -0.00039 0.00023 2.09074 A21 2.09861 0.00001 -0.00024 0.00006 -0.00018 2.09843 A22 2.08855 0.00001 0.00011 0.00010 0.00021 2.08876 A23 2.09602 -0.00002 0.00013 -0.00016 -0.00003 2.09599 A24 2.08733 0.00000 0.00005 -0.00000 0.00005 2.08737 A25 2.09814 -0.00001 0.00010 -0.00012 -0.00002 2.09812 A26 2.09771 0.00001 -0.00015 0.00012 -0.00003 2.09769 A27 2.09645 -0.00003 0.00027 -0.00020 0.00008 2.09653 A28 2.09665 -0.00000 0.00005 -0.00005 -0.00000 2.09665 A29 2.09008 0.00004 -0.00032 0.00025 -0.00007 2.09001 A30 2.10707 0.00006 -0.00034 0.00030 -0.00004 2.10703 A31 2.08736 -0.00001 0.00035 -0.00007 0.00028 2.08765 A32 2.08874 -0.00004 -0.00001 -0.00023 -0.00024 2.08849 A33 1.96078 0.00005 -0.00033 0.00045 0.00011 1.96090 A34 1.92246 0.00010 -0.00009 0.00050 0.00041 1.92287 A35 1.92200 -0.00005 -0.00023 -0.00020 -0.00043 1.92158 A36 1.88774 -0.00007 0.00070 -0.00049 0.00021 1.88795 A37 1.88702 -0.00000 -0.00007 -0.00012 -0.00019 1.88682 A38 1.88163 -0.00002 0.00005 -0.00018 -0.00013 1.88150 D1 -2.50041 -0.00013 -0.00241 0.00158 -0.00084 -2.50125 D2 -0.02286 -0.00017 -0.00371 0.00085 -0.00286 -0.02572 D3 -0.04824 0.00016 0.00053 0.00021 0.00074 -0.04750 D4 2.42931 0.00011 -0.00077 -0.00052 -0.00128 2.42803 D5 2.54273 0.00026 -0.00283 0.00230 -0.00053 2.54221 D6 0.06063 0.00027 -0.00011 0.00166 0.00155 0.06218 D7 0.06612 -0.00017 -0.00181 0.00097 -0.00084 0.06528 D8 -2.41598 -0.00016 0.00090 0.00033 0.00123 -2.41475 D9 -0.02356 0.00002 -0.00036 0.00138 0.00101 -0.02255 D10 2.50230 -0.00003 0.00365 -0.00032 0.00334 2.50564 D11 -2.57474 0.00006 -0.00232 0.00181 -0.00051 -2.57525 D12 -0.04888 0.00001 0.00170 0.00012 0.00182 -0.04706 D13 0.73354 0.00001 0.00798 -0.00098 0.00700 0.74053 D14 2.83922 0.00002 0.00859 -0.00095 0.00763 2.84685 D15 -1.37091 0.00002 0.00845 -0.00099 0.00746 -1.36345 D16 -0.52649 -0.00002 0.00755 -0.00110 0.00646 -0.52003 D17 1.57920 -0.00001 0.00816 -0.00107 0.00710 1.58629 D18 -2.63094 -0.00001 0.00803 -0.00111 0.00692 -2.62401 D19 -3.07717 0.00000 0.00606 -0.00121 0.00485 -3.07232 D20 -0.97149 0.00001 0.00667 -0.00118 0.00549 -0.96600 D21 1.10156 0.00001 0.00654 -0.00122 0.00532 1.10688 D22 0.98458 0.00004 0.00818 0.00198 0.01017 0.99474 D23 -2.23791 0.00005 0.00733 0.00273 0.01006 -2.22786 D24 2.26542 0.00005 0.00716 0.00241 0.00957 2.27498 D25 -0.95708 0.00006 0.00631 0.00315 0.00946 -0.94762 D26 -1.49061 0.00002 0.01131 0.00078 0.01209 -1.47852 D27 1.57008 0.00002 0.01046 0.00152 0.01198 1.58206 D28 3.07180 0.00002 -0.00114 0.00100 -0.00014 3.07166 D29 -0.07146 0.00002 -0.00180 0.00102 -0.00077 -0.07223 D30 0.00982 0.00001 -0.00038 0.00025 -0.00013 0.00969 D31 -3.13345 0.00000 -0.00103 0.00027 -0.00076 -3.13421 D32 -3.07163 -0.00002 0.00134 -0.00123 0.00012 -3.07151 D33 0.06367 -0.00001 0.00081 -0.00073 0.00008 0.06375 D34 -0.00926 -0.00001 0.00040 -0.00048 -0.00008 -0.00934 D35 3.12605 -0.00000 -0.00013 0.00002 -0.00012 3.12593 D36 -0.00300 0.00000 0.00011 -0.00001 0.00010 -0.00290 D37 3.13853 0.00000 0.00001 0.00001 0.00002 3.13855 D38 3.14026 0.00000 0.00076 -0.00003 0.00073 3.14100 D39 -0.00139 0.00000 0.00066 -0.00001 0.00065 -0.00073 D40 -0.00455 0.00000 0.00015 0.00000 0.00015 -0.00440 D41 3.14010 0.00000 -0.00011 0.00016 0.00006 3.14016 D42 3.13710 0.00000 0.00025 -0.00002 0.00023 3.13733 D43 -0.00143 0.00000 -0.00001 0.00014 0.00014 -0.00130 D44 0.00511 -0.00001 -0.00012 -0.00023 -0.00036 0.00475 D45 -3.13521 0.00000 -0.00024 0.00007 -0.00017 -3.13538 D46 -3.13954 -0.00001 0.00013 -0.00039 -0.00026 -3.13980 D47 0.00332 -0.00000 0.00002 -0.00009 -0.00008 0.00325 D48 0.00186 0.00002 -0.00015 0.00048 0.00033 0.00219 D49 -3.13343 0.00000 0.00038 -0.00002 0.00036 -3.13307 D50 -3.14099 0.00001 -0.00004 0.00018 0.00014 -3.14085 D51 0.00690 -0.00001 0.00049 -0.00032 0.00017 0.00707 Item Value Threshold Converged? Maximum Force 0.002129 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.027708 0.001800 NO RMS Displacement 0.008518 0.001200 NO Predicted change in Energy=-3.627033D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001538 -0.047835 0.111990 2 6 0 -0.022963 0.031366 1.607299 3 6 0 1.307073 -0.091957 0.851096 4 1 0 1.848857 0.846083 0.774210 5 6 0 2.205279 -1.287392 0.906417 6 6 0 2.689693 -1.870119 -0.266857 7 6 0 3.589391 -2.928466 -0.212671 8 6 0 4.021341 -3.418302 1.015473 9 6 0 3.551775 -2.839438 2.189363 10 6 0 2.651381 -1.780960 2.133986 11 1 0 2.296425 -1.330284 3.053173 12 1 0 3.887043 -3.210456 3.150770 13 1 0 4.721549 -4.244062 1.057384 14 1 0 3.953220 -3.370970 -1.132461 15 1 0 2.358562 -1.494028 -1.226933 16 1 0 -0.227058 1.029628 1.978399 17 6 0 -0.610949 -1.071486 2.454996 18 1 0 -0.332526 -2.061282 2.097811 19 1 0 -0.270925 -0.974172 3.488563 20 1 0 -1.701421 -1.004620 2.454421 21 17 0 -0.644044 -1.482964 -0.701374 22 17 0 -0.377387 1.440993 -0.817014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497558 0.000000 3 C 1.503558 1.534942 0.000000 4 H 2.159071 2.204884 1.085984 0.000000 5 C 2.652858 2.682428 1.496295 2.167078 0.000000 6 C 3.272151 3.806128 2.514621 3.027967 1.396711 7 C 4.614999 5.012185 3.792936 4.272074 2.421002 8 C 5.325400 5.348539 4.296376 4.791960 2.801920 9 C 4.973385 4.621587 3.791872 4.299494 2.422365 10 C 3.759012 3.273231 2.511116 3.065027 1.396260 11 H 3.946627 3.053557 2.713193 3.182854 2.149118 12 H 5.861520 5.308471 4.655081 5.124231 3.400533 13 H 6.388242 6.410311 5.379700 5.851676 3.885396 14 H 5.313379 5.906962 4.657093 5.084022 3.399062 15 H 3.074778 4.003918 2.718388 3.120976 2.148808 16 H 2.166856 1.084387 2.209597 2.406903 3.526185 17 C 2.628483 1.510166 2.685290 3.542987 3.221156 18 H 2.847281 2.171545 2.849706 3.868220 2.908398 19 H 3.511682 2.147498 3.197595 3.895448 3.591263 20 H 3.048281 2.146649 3.529113 4.341967 4.211719 21 Cl 1.770303 2.830002 2.855157 3.717038 3.277481 22 Cl 1.794693 2.826652 2.823107 2.800371 4.133335 6 7 8 9 10 6 C 0.000000 7 C 1.390140 0.000000 8 C 2.411333 1.390991 0.000000 9 C 2.777729 2.403977 1.390538 0.000000 10 C 2.402803 2.775506 2.410135 1.390737 0.000000 11 H 3.386544 3.858975 3.389304 2.144672 1.083516 12 H 3.861389 3.388340 2.149589 1.083680 2.145733 13 H 3.393767 2.150723 1.083479 2.150050 3.392865 14 H 2.144370 1.083603 2.149534 3.387949 3.859092 15 H 1.082977 2.145060 3.390583 3.860695 3.385831 16 H 4.685845 5.918832 6.225769 5.412370 4.026043 17 C 4.352073 5.311090 5.388681 4.530395 3.353982 18 H 3.842136 4.633764 4.687122 3.962537 2.997263 19 H 4.865302 5.693895 5.523902 4.447491 3.320491 20 H 5.237969 6.229547 6.375456 5.570716 4.433087 21 Cl 3.384154 4.500032 5.334690 5.272692 4.357510 22 Cl 4.546770 5.932347 6.805848 6.542072 5.316279 11 12 13 14 15 11 H 0.000000 12 H 2.464677 0.000000 13 H 4.284215 2.479316 0.000000 14 H 4.942560 4.286748 2.479523 0.000000 15 H 4.283688 4.944357 4.285382 2.464705 0.000000 16 H 3.618327 6.023170 7.290320 6.820369 4.829950 17 C 2.979533 5.029037 6.360352 6.244126 4.749014 18 H 2.891100 4.498231 5.602739 5.524269 4.314818 19 H 2.628245 4.733262 6.444192 6.703872 5.424053 20 H 4.055532 6.048267 7.328044 7.102133 5.502303 21 Cl 4.771404 6.193060 6.285418 4.988511 3.048274 22 Cl 5.459634 7.454170 7.863356 6.481408 4.033336 16 17 18 19 20 16 H 0.000000 17 C 2.188424 0.000000 18 H 3.095013 1.088484 0.000000 19 H 2.509529 1.092404 1.766294 0.000000 20 H 2.557050 1.092520 1.765667 1.765416 0.000000 21 Cl 3.697050 3.183251 2.875227 4.237176 3.362425 22 Cl 2.829515 4.131968 4.556770 4.937849 4.293760 21 22 21 Cl 0.000000 22 Cl 2.938368 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 -1.545475 -0.017738 -0.076824 2 6 0 -1.219702 1.432951 -0.255862 3 6 0 -0.341533 0.350564 -0.898751 4 1 0 -0.521414 0.223675 -1.962190 5 6 0 1.071860 0.060580 -0.502359 6 6 0 1.482990 -1.246894 -0.233499 7 6 0 2.814279 -1.525628 0.053673 8 6 0 3.755756 -0.501860 0.073073 9 6 0 3.358295 0.802009 -0.201782 10 6 0 2.026093 1.079790 -0.488533 11 1 0 1.726013 2.097224 -0.709415 12 1 0 4.085617 1.605325 -0.194690 13 1 0 4.793048 -0.719234 0.298238 14 1 0 3.115933 -2.545176 0.262768 15 1 0 0.756058 -2.049528 -0.247224 16 1 0 -1.880416 1.935220 -0.953772 17 6 0 -0.773939 2.297647 0.899213 18 1 0 -0.058795 1.790329 1.544190 19 1 0 -0.307546 3.212599 0.526808 20 1 0 -1.634992 2.585192 1.507084 21 17 0 -1.372737 -0.766973 1.517786 22 17 0 -2.971101 -0.675624 -0.946133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2993882 0.4482039 0.4151417 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 861.9933377724 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= 2.07D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273128/Gau-205725.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 0.003566 -0.000216 -0.000474 Ang= 0.41 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) = -1307.61337137 A.U. after 10 cycles NFock= 10 Conv=0.79D-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 0.000033003 0.002687939 -0.000749861 2 6 -0.000054448 -0.000009709 -0.000197084 3 6 -0.000239663 -0.000139777 -0.000098326 4 1 0.000031011 0.000034371 0.000075062 5 6 0.000098308 0.000180764 -0.000031904 6 6 -0.000008855 -0.000003552 -0.000041580 7 6 -0.000026800 0.000021608 -0.000155339 8 6 0.000079007 -0.000100151 0.000070095 9 6 0.000054230 -0.000108306 0.000156197 10 6 -0.000027030 0.000045329 0.000071226 11 1 0.000015689 -0.000004494 -0.000008896 12 1 0.000005747 -0.000002623 -0.000020243 13 1 0.000003076 0.000005345 -0.000016207 14 1 0.000002838 -0.000005562 0.000010243 15 1 0.000046052 -0.000008544 -0.000020312 16 1 0.000009188 -0.000018813 0.000078427 17 6 -0.000005860 0.000075933 0.000081503 18 1 -0.000020717 -0.000001764 0.000041162 19 1 -0.000007413 -0.000050939 -0.000030525 20 1 -0.000003408 0.000014482 0.000009207 21 17 -0.000462108 -0.001415910 -0.000362190 22 17 0.000478154 -0.001195625 0.001139343 ------------------------------------------------------------------- Cartesian Forces: Max 0.002687939 RMS 0.000450555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001926835 RMS 0.000229028 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 7 8 9 10 11 12 DE= -4.18D-06 DEPred=-3.63D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-02 DXNew= 2.8783D+00 1.0022D-01 Trust test= 1.15D+00 RLast= 3.34D-02 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00288 0.00538 0.01837 0.02062 0.02727 Eigenvalues --- 0.02803 0.02820 0.02838 0.02843 0.02858 Eigenvalues --- 0.02861 0.02865 0.02867 0.02997 0.03641 Eigenvalues --- 0.04247 0.05425 0.05686 0.06861 0.08846 Eigenvalues --- 0.09567 0.11606 0.14689 0.15884 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16059 0.16123 Eigenvalues --- 0.16279 0.18063 0.21300 0.22010 0.22133 Eigenvalues --- 0.23612 0.24042 0.24564 0.27005 0.29078 Eigenvalues --- 0.29815 0.32173 0.32247 0.32346 0.33251 Eigenvalues --- 0.33261 0.33309 0.33331 0.33400 0.34218 Eigenvalues --- 0.34357 0.34534 0.50409 0.50633 0.54222 Eigenvalues --- 0.56605 0.56733 0.60146 0.96313 8.91614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-3.79742319D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53355 -0.44563 -0.20673 0.10555 0.01326 Iteration 1 RMS(Cart)= 0.00541390 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00001200 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82997 -0.00009 -0.00010 0.00031 0.00021 2.83018 R2 2.84131 -0.00003 -0.00022 0.00043 0.00021 2.84152 R3 3.34539 0.00124 -0.00037 0.00023 -0.00014 3.34524 R4 3.39148 -0.00193 -0.00075 -0.00016 -0.00092 3.39056 R5 2.90062 0.00013 -0.00032 -0.00014 -0.00046 2.90016 R6 2.04919 0.00001 0.00003 -0.00001 0.00003 2.04922 R7 2.85380 0.00004 0.00032 -0.00007 0.00025 2.85405 R8 2.05221 0.00004 0.00002 0.00004 0.00007 2.05228 R9 2.82759 0.00013 0.00029 -0.00001 0.00028 2.82787 R10 2.63940 0.00012 0.00024 0.00010 0.00034 2.63974 R11 2.63855 0.00017 -0.00022 0.00006 -0.00016 2.63839 R12 2.62698 0.00006 -0.00021 -0.00004 -0.00025 2.62674 R13 2.04653 0.00000 0.00016 -0.00005 0.00011 2.04664 R14 2.62859 0.00016 0.00019 0.00012 0.00030 2.62890 R15 2.04771 -0.00001 0.00003 -0.00003 0.00001 2.04772 R16 2.62774 0.00008 -0.00018 0.00003 -0.00016 2.62758 R17 2.04748 -0.00000 0.00004 -0.00002 0.00002 2.04749 R18 2.62811 0.00016 0.00024 0.00011 0.00035 2.62846 R19 2.04786 -0.00002 0.00003 -0.00005 -0.00002 2.04784 R20 2.04755 -0.00001 -0.00003 -0.00001 -0.00005 2.04750 R21 2.05694 -0.00002 -0.00015 0.00009 -0.00006 2.05688 R22 2.06434 -0.00004 -0.00007 0.00001 -0.00006 2.06428 R23 2.06456 0.00000 0.00003 0.00000 0.00003 2.06460 R24 5.55271 0.00030 0.00017 0.00121 0.00138 5.55409 A1 2.09029 -0.00020 -0.00022 -0.00040 -0.00062 2.08967 A2 2.06008 -0.00026 -0.00050 0.00005 -0.00045 2.05963 A3 2.11524 -0.00014 -0.00031 -0.00048 -0.00079 2.11445 A4 2.05000 -0.00020 0.00013 -0.00001 0.00013 2.05012 A5 1.97478 0.00000 0.00032 -0.00004 0.00028 1.97506 A6 2.12637 0.00008 -0.00018 0.00031 0.00013 2.12651 A7 1.98848 -0.00001 -0.00010 -0.00062 -0.00072 1.98777 A8 2.15945 0.00008 0.00058 0.00081 0.00140 2.16085 A9 1.98986 -0.00008 -0.00041 -0.00035 -0.00074 1.98912 A10 1.95417 -0.00001 0.00075 -0.00046 0.00029 1.95446 A11 2.17011 0.00012 -0.00101 0.00056 -0.00045 2.16966 A12 1.97988 -0.00004 0.00022 -0.00046 -0.00025 1.97963 A13 2.17260 0.00011 0.00024 0.00079 0.00103 2.17362 A14 1.97494 -0.00009 -0.00015 -0.00033 -0.00046 1.97448 A15 2.10652 0.00005 -0.00104 -0.00004 -0.00108 2.10544 A16 2.10216 0.00001 0.00116 0.00011 0.00127 2.10343 A17 2.07173 -0.00006 -0.00010 -0.00005 -0.00015 2.07158 A18 2.10523 0.00002 0.00009 0.00003 0.00012 2.10535 A19 2.08721 0.00003 -0.00014 0.00010 -0.00004 2.08716 A20 2.09074 -0.00005 0.00005 -0.00013 -0.00008 2.09067 A21 2.09843 0.00003 -0.00005 0.00003 -0.00003 2.09841 A22 2.08876 -0.00000 0.00010 0.00003 0.00013 2.08889 A23 2.09599 -0.00003 -0.00005 -0.00006 -0.00011 2.09589 A24 2.08737 -0.00000 0.00004 -0.00003 0.00001 2.08739 A25 2.09812 -0.00001 -0.00002 -0.00008 -0.00010 2.09802 A26 2.09769 0.00002 -0.00002 0.00011 0.00009 2.09778 A27 2.09653 -0.00004 -0.00005 -0.00001 -0.00006 2.09647 A28 2.09665 0.00000 -0.00002 0.00003 0.00001 2.09666 A29 2.09001 0.00003 0.00006 -0.00002 0.00005 2.09006 A30 2.10703 0.00005 0.00007 0.00003 0.00010 2.10713 A31 2.08765 -0.00002 0.00012 0.00001 0.00013 2.08778 A32 2.08849 -0.00003 -0.00019 -0.00004 -0.00023 2.08826 A33 1.96090 0.00005 0.00015 0.00022 0.00037 1.96127 A34 1.92287 0.00004 0.00036 -0.00004 0.00032 1.92319 A35 1.92158 -0.00002 -0.00025 -0.00011 -0.00036 1.92121 A36 1.88795 -0.00005 -0.00002 -0.00010 -0.00013 1.88782 A37 1.88682 -0.00001 -0.00014 0.00002 -0.00012 1.88671 A38 1.88150 -0.00001 -0.00011 0.00000 -0.00011 1.88139 D1 -2.50125 -0.00009 -0.00060 -0.00120 -0.00180 -2.50305 D2 -0.02572 -0.00013 -0.00111 -0.00146 -0.00258 -0.02830 D3 -0.04750 0.00009 -0.00061 -0.00057 -0.00118 -0.04868 D4 2.42803 0.00005 -0.00112 -0.00083 -0.00196 2.42607 D5 2.54221 0.00021 0.00030 0.00071 0.00101 2.54321 D6 0.06218 0.00022 0.00089 0.00124 0.00213 0.06431 D7 0.06528 -0.00014 -0.00057 0.00028 -0.00029 0.06499 D8 -2.41475 -0.00013 0.00002 0.00081 0.00084 -2.41392 D9 -0.02255 -0.00001 0.00038 -0.00060 -0.00022 -0.02277 D10 2.50564 -0.00009 0.00090 -0.00076 0.00013 2.50577 D11 -2.57525 0.00005 0.00036 -0.00014 0.00022 -2.57503 D12 -0.04706 -0.00003 0.00088 -0.00030 0.00057 -0.04649 D13 0.74053 0.00001 0.00297 -0.00106 0.00191 0.74244 D14 2.84685 0.00001 0.00329 -0.00107 0.00222 2.84907 D15 -1.36345 0.00001 0.00322 -0.00116 0.00206 -1.36139 D16 -0.52003 -0.00003 0.00281 -0.00176 0.00105 -0.51898 D17 1.58629 -0.00004 0.00313 -0.00176 0.00136 1.58765 D18 -2.62401 -0.00004 0.00306 -0.00185 0.00121 -2.62281 D19 -3.07232 0.00000 0.00270 -0.00122 0.00148 -3.07084 D20 -0.96600 0.00000 0.00301 -0.00122 0.00179 -0.96421 D21 1.10688 -0.00000 0.00295 -0.00131 0.00164 1.10852 D22 0.99474 0.00000 0.00519 0.00064 0.00584 1.00058 D23 -2.22786 0.00001 0.00549 0.00083 0.00632 -2.22153 D24 2.27498 0.00005 0.00488 0.00143 0.00631 2.28129 D25 -0.94762 0.00005 0.00519 0.00161 0.00680 -0.94082 D26 -1.47852 -0.00002 0.00551 0.00122 0.00673 -1.47179 D27 1.58206 -0.00001 0.00581 0.00141 0.00721 1.58928 D28 3.07166 0.00002 0.00023 0.00032 0.00055 3.07221 D29 -0.07223 0.00002 -0.00012 0.00049 0.00037 -0.07187 D30 0.00969 0.00001 -0.00013 0.00014 0.00001 0.00969 D31 -3.13421 0.00001 -0.00048 0.00030 -0.00018 -3.13439 D32 -3.07151 -0.00002 -0.00030 -0.00033 -0.00063 -3.07215 D33 0.06375 -0.00002 -0.00018 -0.00041 -0.00059 0.06316 D34 -0.00934 -0.00001 -0.00005 -0.00015 -0.00020 -0.00954 D35 3.12593 -0.00000 0.00007 -0.00022 -0.00015 3.12578 D36 -0.00290 -0.00000 0.00007 0.00003 0.00010 -0.00280 D37 3.13855 0.00000 0.00003 -0.00001 0.00002 3.13857 D38 3.14100 -0.00001 0.00042 -0.00014 0.00028 3.14128 D39 -0.00073 -0.00001 0.00038 -0.00017 0.00020 -0.00053 D40 -0.00440 -0.00000 0.00017 -0.00018 -0.00001 -0.00441 D41 3.14016 0.00000 0.00005 -0.00000 0.00005 3.14021 D42 3.13733 -0.00000 0.00021 -0.00014 0.00007 3.13740 D43 -0.00130 0.00000 0.00010 0.00003 0.00013 -0.00116 D44 0.00475 -0.00000 -0.00035 0.00017 -0.00018 0.00457 D45 -3.13538 0.00001 -0.00015 0.00018 0.00003 -3.13535 D46 -3.13980 -0.00001 -0.00024 -0.00001 -0.00025 -3.14005 D47 0.00325 -0.00000 -0.00004 0.00000 -0.00003 0.00321 D48 0.00219 0.00001 0.00030 -0.00000 0.00029 0.00248 D49 -3.13307 0.00000 0.00017 0.00007 0.00024 -3.13283 D50 -3.14085 0.00000 0.00010 -0.00002 0.00008 -3.14078 D51 0.00707 -0.00000 -0.00003 0.00006 0.00003 0.00710 Item Value Threshold Converged? Maximum Force 0.001927 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.015260 0.001800 NO RMS Displacement 0.005416 0.001200 NO Predicted change in Energy=-1.877653D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002946 -0.051360 0.111788 2 6 0 -0.022538 0.032316 1.606990 3 6 0 1.306483 -0.092950 0.849816 4 1 0 1.848029 0.845032 0.770097 5 6 0 2.205583 -1.287862 0.905941 6 6 0 2.694029 -1.866831 -0.267736 7 6 0 3.593915 -2.924876 -0.214138 8 6 0 4.022200 -3.418556 1.013931 9 6 0 3.548692 -2.843717 2.188119 10 6 0 2.648088 -1.785150 2.133212 11 1 0 2.290314 -1.337579 3.052796 12 1 0 3.881067 -3.217678 3.149380 13 1 0 4.722667 -4.244135 1.055301 14 1 0 3.960872 -3.364379 -1.134128 15 1 0 2.365613 -1.487963 -1.227722 16 1 0 -0.225445 1.031740 1.975646 17 6 0 -0.611214 -1.067119 2.458870 18 1 0 -0.333378 -2.058535 2.105840 19 1 0 -0.271787 -0.966097 3.492242 20 1 0 -1.701660 -0.999557 2.457471 21 17 0 -0.645181 -1.489986 -0.695423 22 17 0 -0.380628 1.434520 -0.820252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497669 0.000000 3 C 1.503669 1.534699 0.000000 4 H 2.159398 2.204522 1.086019 0.000000 5 C 2.652775 2.683070 1.496444 2.166918 0.000000 6 C 3.273171 3.808030 2.514132 3.024402 1.396890 7 C 4.615272 5.014003 3.792644 4.269548 2.421127 8 C 5.324817 5.349780 4.296709 4.792145 2.802074 9 C 4.972177 4.622008 3.792792 4.302314 2.422521 10 C 3.757681 3.272971 2.512081 3.068555 1.396174 11 H 3.944988 3.052254 2.714801 3.189062 2.149102 12 H 5.859872 5.308443 4.656222 5.128337 3.400655 13 H 6.387566 6.411658 5.380044 5.851880 3.885559 14 H 5.314157 5.909215 4.656615 5.080287 3.399242 15 H 3.077042 4.006258 2.717349 3.114810 2.148992 16 H 2.167158 1.084402 2.208896 2.405723 3.526290 17 C 2.628792 1.510297 2.686191 3.543466 3.224076 18 H 2.848540 2.171896 2.851362 3.869554 2.912047 19 H 3.512334 2.147820 3.199334 3.896650 3.595810 20 H 3.047447 2.146516 3.529223 4.341662 4.213895 21 Cl 1.770226 2.829522 2.854552 3.717009 3.275984 22 Cl 1.794208 2.825935 2.822877 2.800646 4.132746 6 7 8 9 10 6 C 0.000000 7 C 1.390010 0.000000 8 C 2.411340 1.391152 0.000000 9 C 2.777765 2.404053 1.390455 0.000000 10 C 2.402777 2.775539 2.410185 1.390923 0.000000 11 H 3.386595 3.858983 3.389227 2.144675 1.083492 12 H 3.861416 3.388428 2.149514 1.083671 2.145920 13 H 3.393726 2.150814 1.083488 2.150038 3.392990 14 H 2.144336 1.083606 2.149618 3.387965 3.859130 15 H 1.083037 2.144946 3.390646 3.860792 3.385852 16 H 4.685915 5.919246 6.226758 5.413725 4.027020 17 C 4.358733 5.317833 5.393110 4.531493 3.353308 18 H 3.851728 4.642895 4.691799 3.961534 2.994099 19 H 4.872866 5.702432 5.531266 4.452219 3.323174 20 H 5.244139 6.235981 6.379493 5.571326 4.431998 21 Cl 3.387514 4.501164 5.331577 5.266495 4.351313 22 Cl 4.545074 5.930320 6.804518 6.541648 5.316234 11 12 13 14 15 11 H 0.000000 12 H 2.464669 0.000000 13 H 4.284203 2.479329 0.000000 14 H 4.942572 4.286762 2.479496 0.000000 15 H 4.283821 4.944445 4.285368 2.464660 0.000000 16 H 3.619802 6.024836 7.291481 6.820690 4.829498 17 C 2.974015 5.028151 6.365039 6.252281 4.757055 18 H 2.881018 4.493789 5.607501 5.535631 4.326978 19 H 2.625924 4.736388 6.452038 6.713454 5.431969 20 H 4.050251 6.046953 7.332485 7.110291 5.510163 21 Cl 4.763350 6.185010 6.282050 4.992147 3.057487 22 Cl 5.460675 7.454057 7.861834 6.478933 4.030977 16 17 18 19 20 16 H 0.000000 17 C 2.188043 0.000000 18 H 3.094899 1.088453 0.000000 19 H 2.508698 1.092371 1.766161 0.000000 20 H 2.556860 1.092537 1.765580 1.765335 0.000000 21 Cl 3.697281 3.182693 2.875334 4.236794 3.361162 22 Cl 2.829021 4.130861 4.556938 4.936843 4.291075 21 22 21 Cl 0.000000 22 Cl 2.939099 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 -1.545293 -0.019483 -0.076388 2 6 0 -1.221816 1.430623 -0.264978 3 6 0 -0.342155 0.345770 -0.901052 4 1 0 -0.521958 0.212284 -1.963732 5 6 0 1.071699 0.058853 -0.503510 6 6 0 1.484252 -1.248442 -0.235030 7 6 0 2.815322 -1.525733 0.053913 8 6 0 3.755558 -0.500655 0.075686 9 6 0 3.356883 0.802876 -0.198599 10 6 0 2.024617 1.079143 -0.487404 11 1 0 1.723810 2.096391 -0.708031 12 1 0 4.083158 1.607107 -0.189694 13 1 0 4.792775 -0.717014 0.302214 14 1 0 3.118064 -2.545038 0.262640 15 1 0 0.758325 -2.052038 -0.250326 16 1 0 -1.882784 1.927347 -0.966629 17 6 0 -0.779139 2.304278 0.884701 18 1 0 -0.062520 1.803806 1.533327 19 1 0 -0.315871 3.218547 0.506853 20 1 0 -1.641515 2.592604 1.490352 21 17 0 -1.369369 -0.757363 1.523076 22 17 0 -2.970105 -0.684248 -0.940783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2987101 0.4484012 0.4152000 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 861.9945272283 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= 2.07D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273128/Gau-205725.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.002410 -0.000068 -0.000389 Ang= 0.28 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) = -1307.61337427 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 0.000077689 0.002674382 -0.000520875 2 6 -0.000088299 -0.000063072 -0.000078093 3 6 -0.000068468 -0.000232802 -0.000034764 4 1 -0.000005167 0.000028487 0.000051061 5 6 0.000060797 0.000135503 -0.000155685 6 6 -0.000077763 0.000033932 -0.000008337 7 6 0.000032111 -0.000036132 -0.000074582 8 6 0.000066052 -0.000084631 -0.000009005 9 6 0.000008685 -0.000016400 0.000112470 10 6 -0.000004568 0.000020412 0.000117792 11 1 0.000005551 0.000002779 -0.000009369 12 1 -0.000000177 0.000003927 -0.000012956 13 1 -0.000005879 0.000005962 -0.000010869 14 1 -0.000002408 0.000000065 0.000008867 15 1 0.000037966 -0.000006918 0.000000722 16 1 -0.000028413 -0.000014440 0.000021197 17 6 0.000007549 0.000070389 0.000035454 18 1 -0.000011546 -0.000010855 0.000009670 19 1 0.000013052 -0.000019243 -0.000018088 20 1 0.000002546 0.000010016 0.000014872 21 17 -0.000450247 -0.001361129 -0.000424743 22 17 0.000430937 -0.001140232 0.000985261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002674382 RMS 0.000431965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001742668 RMS 0.000210701 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 7 8 9 10 11 12 13 DE= -2.90D-06 DEPred=-1.88D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 2.8783D+00 5.3599D-02 Trust test= 1.55D+00 RLast= 1.79D-02 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00335 0.00478 0.01836 0.02032 0.02703 Eigenvalues --- 0.02756 0.02809 0.02840 0.02848 0.02857 Eigenvalues --- 0.02860 0.02865 0.02869 0.02873 0.03485 Eigenvalues --- 0.04260 0.05428 0.05685 0.06552 0.08939 Eigenvalues --- 0.09500 0.10556 0.14708 0.15861 0.15916 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16123 Eigenvalues --- 0.16221 0.18266 0.21607 0.22009 0.22200 Eigenvalues --- 0.23631 0.24252 0.25420 0.26867 0.29416 Eigenvalues --- 0.29759 0.32176 0.32246 0.32376 0.33250 Eigenvalues --- 0.33259 0.33281 0.33333 0.33389 0.33948 Eigenvalues --- 0.34367 0.34410 0.50372 0.50631 0.52843 Eigenvalues --- 0.56554 0.56607 0.59204 0.76005 7.98468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-3.61429580D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.57536 -1.73083 -0.24836 0.46558 -0.05649 RFO-DIIS coefs: -0.00525 Iteration 1 RMS(Cart)= 0.00428213 RMS(Int)= 0.00000506 Iteration 2 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83018 -0.00007 0.00006 -0.00001 0.00005 2.83024 R2 2.84152 -0.00004 0.00001 0.00000 0.00001 2.84153 R3 3.34524 0.00127 0.00014 0.00004 0.00018 3.34543 R4 3.39056 -0.00174 -0.00074 -0.00043 -0.00117 3.38940 R5 2.90016 0.00013 -0.00015 -0.00016 -0.00031 2.89985 R6 2.04922 -0.00000 -0.00003 0.00007 0.00004 2.04927 R7 2.85405 -0.00002 0.00022 -0.00022 -0.00000 2.85404 R8 2.05228 0.00002 0.00016 -0.00004 0.00011 2.05239 R9 2.82787 0.00002 0.00045 -0.00039 0.00006 2.82793 R10 2.63974 0.00003 0.00032 -0.00007 0.00025 2.63999 R11 2.63839 0.00014 0.00015 -0.00011 0.00004 2.63843 R12 2.62674 0.00009 -0.00012 0.00004 -0.00007 2.62667 R13 2.04664 -0.00001 0.00002 0.00004 0.00006 2.04670 R14 2.62890 0.00008 0.00038 -0.00003 0.00035 2.62925 R15 2.04772 -0.00001 -0.00002 0.00000 -0.00002 2.04770 R16 2.62758 0.00010 0.00003 -0.00002 0.00002 2.62760 R17 2.04749 -0.00001 -0.00001 -0.00001 -0.00002 2.04748 R18 2.62846 0.00007 0.00042 -0.00007 0.00035 2.62881 R19 2.04784 -0.00001 -0.00010 0.00005 -0.00004 2.04780 R20 2.04750 -0.00001 -0.00004 -0.00002 -0.00006 2.04745 R21 2.05688 0.00000 0.00003 -0.00001 0.00001 2.05689 R22 2.06428 -0.00001 -0.00010 0.00004 -0.00006 2.06422 R23 2.06460 -0.00000 0.00004 -0.00003 0.00001 2.06461 R24 5.55409 0.00024 0.00204 0.00068 0.00271 5.55681 A1 2.08967 -0.00018 -0.00110 -0.00032 -0.00143 2.08824 A2 2.05963 -0.00014 -0.00027 -0.00006 -0.00033 2.05930 A3 2.11445 -0.00017 -0.00066 -0.00080 -0.00146 2.11298 A4 2.05012 -0.00010 -0.00006 0.00037 0.00031 2.05043 A5 1.97506 -0.00004 0.00025 -0.00032 -0.00007 1.97499 A6 2.12651 0.00010 0.00091 0.00014 0.00105 2.12756 A7 1.98777 0.00003 -0.00071 0.00019 -0.00052 1.98724 A8 2.16085 0.00001 0.00165 -0.00036 0.00128 2.16213 A9 1.98912 -0.00005 -0.00130 0.00019 -0.00111 1.98801 A10 1.95446 -0.00006 -0.00002 0.00001 -0.00001 1.95445 A11 2.16966 0.00013 0.00094 -0.00037 0.00057 2.17023 A12 1.97963 -0.00003 -0.00112 0.00000 -0.00111 1.97852 A13 2.17362 0.00006 0.00174 -0.00030 0.00144 2.17506 A14 1.97448 -0.00005 -0.00101 0.00040 -0.00061 1.97386 A15 2.10544 0.00010 -0.00028 -0.00016 -0.00045 2.10499 A16 2.10343 -0.00009 0.00062 -0.00002 0.00060 2.10403 A17 2.07158 -0.00001 -0.00027 0.00019 -0.00008 2.07150 A18 2.10535 0.00000 0.00015 -0.00009 0.00005 2.10541 A19 2.08716 0.00003 0.00025 -0.00011 0.00014 2.08730 A20 2.09067 -0.00003 -0.00040 0.00021 -0.00019 2.09048 A21 2.09841 0.00002 0.00006 -0.00003 0.00004 2.09844 A22 2.08889 -0.00000 0.00012 -0.00002 0.00010 2.08900 A23 2.09589 -0.00001 -0.00019 0.00005 -0.00014 2.09575 A24 2.08739 -0.00001 -0.00003 0.00000 -0.00003 2.08736 A25 2.09802 -0.00001 -0.00020 0.00005 -0.00015 2.09787 A26 2.09778 0.00001 0.00023 -0.00005 0.00018 2.09795 A27 2.09647 -0.00001 -0.00014 0.00008 -0.00006 2.09641 A28 2.09666 0.00000 0.00001 0.00003 0.00005 2.09671 A29 2.09006 0.00001 0.00013 -0.00011 0.00001 2.09007 A30 2.10713 0.00002 0.00023 -0.00015 0.00009 2.10721 A31 2.08778 -0.00001 0.00001 0.00005 0.00006 2.08784 A32 2.08826 -0.00000 -0.00024 0.00009 -0.00015 2.08811 A33 1.96127 0.00002 0.00064 -0.00016 0.00048 1.96175 A34 1.92319 -0.00000 0.00036 -0.00026 0.00010 1.92329 A35 1.92121 -0.00000 -0.00039 0.00010 -0.00030 1.92092 A36 1.88782 -0.00002 -0.00045 0.00023 -0.00022 1.88761 A37 1.88671 -0.00001 -0.00007 0.00003 -0.00003 1.88667 A38 1.88139 0.00000 -0.00012 0.00006 -0.00006 1.88133 D1 -2.50305 -0.00007 -0.00141 -0.00047 -0.00188 -2.50493 D2 -0.02830 -0.00008 -0.00213 -0.00039 -0.00252 -0.03081 D3 -0.04868 0.00008 -0.00098 -0.00005 -0.00102 -0.04970 D4 2.42607 0.00007 -0.00170 0.00004 -0.00166 2.42441 D5 2.54321 0.00014 0.00245 0.00012 0.00258 2.54579 D6 0.06431 0.00013 0.00303 -0.00010 0.00293 0.06723 D7 0.06499 -0.00008 0.00099 -0.00025 0.00074 0.06573 D8 -2.41392 -0.00009 0.00156 -0.00047 0.00109 -2.41283 D9 -0.02277 -0.00000 -0.00009 0.00049 0.00040 -0.02237 D10 2.50577 -0.00005 -0.00125 0.00082 -0.00043 2.50534 D11 -2.57503 0.00004 0.00110 0.00036 0.00146 -2.57357 D12 -0.04649 -0.00001 -0.00005 0.00069 0.00063 -0.04586 D13 0.74244 0.00000 -0.00150 -0.00031 -0.00181 0.74063 D14 2.84907 -0.00000 -0.00140 -0.00029 -0.00169 2.84738 D15 -1.36139 -0.00000 -0.00157 -0.00032 -0.00189 -1.36328 D16 -0.51898 -0.00002 -0.00271 -0.00027 -0.00298 -0.52196 D17 1.58765 -0.00002 -0.00261 -0.00025 -0.00286 1.58479 D18 -2.62281 -0.00003 -0.00278 -0.00027 -0.00306 -2.62586 D19 -3.07084 -0.00000 -0.00169 -0.00040 -0.00209 -3.07293 D20 -0.96421 -0.00001 -0.00159 -0.00038 -0.00197 -0.96618 D21 1.10852 -0.00001 -0.00176 -0.00041 -0.00216 1.10635 D22 1.00058 -0.00002 0.00340 0.00013 0.00352 1.00410 D23 -2.22153 -0.00001 0.00424 0.00028 0.00452 -2.21702 D24 2.28129 0.00002 0.00483 -0.00018 0.00465 2.28595 D25 -0.94082 0.00002 0.00567 -0.00003 0.00565 -0.93517 D26 -1.47179 -0.00002 0.00364 0.00003 0.00367 -1.46812 D27 1.58928 -0.00002 0.00448 0.00018 0.00467 1.59394 D28 3.07221 0.00001 0.00115 -0.00021 0.00095 3.07316 D29 -0.07187 0.00001 0.00134 -0.00021 0.00112 -0.07075 D30 0.00969 0.00000 0.00028 -0.00034 -0.00006 0.00963 D31 -3.13439 0.00001 0.00046 -0.00035 0.00011 -3.13427 D32 -3.07215 -0.00001 -0.00131 0.00033 -0.00098 -3.07312 D33 0.06316 -0.00001 -0.00111 0.00001 -0.00111 0.06206 D34 -0.00954 -0.00000 -0.00048 0.00046 -0.00002 -0.00955 D35 3.12578 -0.00000 -0.00028 0.00013 -0.00015 3.12563 D36 -0.00280 -0.00000 0.00007 0.00006 0.00013 -0.00268 D37 3.13857 -0.00000 0.00001 0.00001 0.00002 3.13859 D38 3.14128 -0.00001 -0.00012 0.00007 -0.00005 3.14123 D39 -0.00053 -0.00001 -0.00018 0.00002 -0.00016 -0.00069 D40 -0.00441 -0.00000 -0.00022 0.00011 -0.00011 -0.00452 D41 3.14021 0.00000 0.00009 -0.00013 -0.00003 3.14018 D42 3.13740 -0.00000 -0.00016 0.00016 -0.00000 3.13740 D43 -0.00116 -0.00000 0.00016 -0.00008 0.00008 -0.00109 D44 0.00457 0.00000 0.00002 0.00001 0.00003 0.00460 D45 -3.13535 0.00000 0.00026 -0.00015 0.00012 -3.13523 D46 -3.14005 0.00000 -0.00029 0.00024 -0.00005 -3.14010 D47 0.00321 0.00000 -0.00005 0.00009 0.00004 0.00325 D48 0.00248 -0.00000 0.00033 -0.00030 0.00003 0.00251 D49 -3.13283 -0.00000 0.00013 0.00003 0.00016 -3.13267 D50 -3.14078 -0.00000 0.00009 -0.00015 -0.00006 -3.14083 D51 0.00710 -0.00000 -0.00011 0.00018 0.00007 0.00718 Item Value Threshold Converged? Maximum Force 0.001743 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.012454 0.001800 NO RMS Displacement 0.004284 0.001200 NO Predicted change in Energy=-1.403131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004198 -0.053715 0.111258 2 6 0 -0.022670 0.032593 1.606353 3 6 0 1.305667 -0.094307 0.848581 4 1 0 1.846808 0.843902 0.767958 5 6 0 2.206056 -1.288273 0.905081 6 6 0 2.697785 -1.864501 -0.268729 7 6 0 3.597933 -2.922279 -0.215243 8 6 0 4.023280 -3.418756 1.012931 9 6 0 3.546562 -2.846769 2.187223 10 6 0 2.645631 -1.788237 2.132342 11 1 0 2.285526 -1.342871 3.052051 12 1 0 3.876620 -3.222731 3.148476 13 1 0 4.723948 -4.244166 1.054012 14 1 0 3.967463 -3.359620 -1.135221 15 1 0 2.371880 -1.483620 -1.228810 16 1 0 -0.224518 1.032870 1.973340 17 6 0 -0.612004 -1.063675 2.461849 18 1 0 -0.337799 -2.056701 2.110491 19 1 0 -0.269944 -0.961487 3.494206 20 1 0 -1.702262 -0.993070 2.462860 21 17 0 -0.646140 -1.495538 -0.690678 22 17 0 -0.382846 1.430227 -0.822288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497698 0.000000 3 C 1.503675 1.534536 0.000000 4 H 2.159443 2.203650 1.086080 0.000000 5 C 2.653207 2.683968 1.496478 2.166571 0.000000 6 C 3.274759 3.809958 2.513954 3.022306 1.397021 7 C 4.616341 5.015800 3.792576 4.268167 2.421245 8 C 5.325137 5.351044 4.297022 4.792421 2.802302 9 C 4.971788 4.622505 3.793366 4.304013 2.422758 10 C 3.756985 3.272906 2.512558 3.070475 1.396195 11 H 3.943732 3.051183 2.715570 3.192418 2.149134 12 H 5.859019 5.308460 4.656861 5.130742 3.400844 13 H 6.387803 6.412966 5.380351 5.852196 3.885778 14 H 5.315713 5.911387 4.656490 5.078274 3.399392 15 H 3.079961 4.008856 2.717086 3.111293 2.149221 16 H 2.167155 1.084425 2.208410 2.403964 3.526552 17 C 2.629586 1.510295 2.686962 3.543144 3.227294 18 H 2.849592 2.172236 2.853837 3.871485 2.917995 19 H 3.512692 2.147866 3.199044 3.895189 3.597351 20 H 3.048908 2.146303 3.530058 4.340858 4.217673 21 Cl 1.770323 2.828471 2.853474 3.716906 3.274817 22 Cl 1.793591 2.825138 2.822602 2.800717 4.132367 6 7 8 9 10 6 C 0.000000 7 C 1.389972 0.000000 8 C 2.411493 1.391338 0.000000 9 C 2.777944 2.404201 1.390464 0.000000 10 C 2.402849 2.775624 2.410309 1.391107 0.000000 11 H 3.386685 3.859035 3.389262 2.144725 1.083462 12 H 3.861571 3.388590 2.149531 1.083648 2.146075 13 H 3.393786 2.150884 1.083478 2.150145 3.393197 14 H 2.144358 1.083596 2.149691 3.388040 3.859204 15 H 1.083069 2.144823 3.390763 3.861002 3.386012 16 H 4.686309 5.919817 6.227612 5.414645 4.027615 17 C 4.364869 5.323983 5.397372 4.533047 3.353468 18 H 3.861658 4.652768 4.698813 3.964638 2.995564 19 H 4.876734 5.706592 5.534137 4.452888 3.322464 20 H 5.251799 6.243889 6.384989 5.573359 4.432348 21 Cl 3.390577 4.502643 5.329591 5.261834 4.346363 22 Cl 4.544442 5.929538 6.804014 6.541414 5.316016 11 12 13 14 15 11 H 0.000000 12 H 2.464701 0.000000 13 H 4.284340 2.479530 0.000000 14 H 4.942614 4.286846 2.479402 0.000000 15 H 4.284045 4.944632 4.285337 2.464552 0.000000 16 H 3.620509 6.025813 7.292434 6.821277 4.829883 17 C 2.970180 5.027994 6.369451 6.259536 4.764544 18 H 2.877138 4.494259 5.614484 5.546848 4.338400 19 H 2.621333 4.735689 6.455191 6.718501 5.436795 20 H 4.046229 6.046932 7.338301 7.119869 5.519756 21 Cl 4.756679 6.178808 6.279869 4.995774 3.065645 22 Cl 5.460841 7.453861 7.861208 6.478097 4.030420 16 17 18 19 20 16 H 0.000000 17 C 2.187301 0.000000 18 H 3.094688 1.088458 0.000000 19 H 2.508497 1.092341 1.766002 0.000000 20 H 2.554954 1.092543 1.765570 1.765278 0.000000 21 Cl 3.696972 3.182153 2.873417 4.235562 3.363431 22 Cl 2.828162 4.130086 4.556522 4.936108 4.290154 21 22 21 Cl 0.000000 22 Cl 2.940535 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 -1.545595 -0.021378 -0.076103 2 6 0 -1.223844 1.428209 -0.271740 3 6 0 -0.342677 0.341500 -0.902145 4 1 0 -0.522404 0.203845 -1.964369 5 6 0 1.071640 0.056968 -0.504410 6 6 0 1.485776 -1.249933 -0.235764 7 6 0 2.816879 -1.525496 0.054496 8 6 0 3.755848 -0.499035 0.077645 9 6 0 3.355712 0.804037 -0.196739 10 6 0 2.023202 1.078530 -0.486994 11 1 0 1.721389 2.095406 -0.707818 12 1 0 4.080849 1.609253 -0.186898 13 1 0 4.793059 -0.714240 0.305251 14 1 0 3.120878 -2.544400 0.263302 15 1 0 0.761103 -2.054681 -0.252115 16 1 0 -1.884896 1.920459 -0.976494 17 6 0 -0.783990 2.309672 0.873048 18 1 0 -0.068733 1.814161 1.526973 19 1 0 -0.320146 3.221544 0.490234 20 1 0 -1.648023 2.601769 1.474526 21 17 0 -1.366595 -0.749447 1.527617 22 17 0 -2.969334 -0.691233 -0.937050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2980262 0.4484764 0.4152038 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 861.9605948492 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= 2.07D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273128/Gau-205725.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.002001 -0.000048 -0.000366 Ang= 0.23 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) = -1307.61337745 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 0.000097123 0.002443130 -0.000278012 2 6 -0.000080921 -0.000047749 0.000081074 3 6 0.000124977 -0.000070687 0.000054794 4 1 -0.000018520 0.000004867 -0.000008350 5 6 -0.000034826 -0.000005999 -0.000173111 6 6 -0.000078381 0.000046782 0.000031961 7 6 0.000065264 -0.000070604 0.000049603 8 6 0.000007530 -0.000009579 -0.000083049 9 6 -0.000041460 0.000067011 0.000022283 10 6 0.000051624 -0.000018992 0.000086088 11 1 -0.000006172 0.000003478 -0.000005784 12 1 -0.000000849 0.000001471 -0.000000293 13 1 -0.000005712 0.000001368 0.000003357 14 1 -0.000004966 0.000004852 -0.000001032 15 1 0.000005090 -0.000002145 0.000016346 16 1 -0.000007924 -0.000001255 -0.000020448 17 6 0.000004423 -0.000001331 -0.000025268 18 1 -0.000000406 0.000000362 -0.000014913 19 1 0.000013667 0.000012242 0.000000563 20 1 0.000000457 -0.000006216 0.000017028 21 17 -0.000453325 -0.001231610 -0.000555716 22 17 0.000363307 -0.001119396 0.000802880 ------------------------------------------------------------------- Cartesian Forces: Max 0.002443130 RMS 0.000393794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001506403 RMS 0.000191654 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 7 8 9 10 11 12 13 14 DE= -3.18D-06 DEPred=-1.40D-06 R= 2.27D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 2.8783D+00 4.5660D-02 Trust test= 2.27D+00 RLast= 1.52D-02 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00328 0.00505 0.01864 0.02034 0.02599 Eigenvalues --- 0.02736 0.02808 0.02834 0.02841 0.02851 Eigenvalues --- 0.02860 0.02861 0.02866 0.02880 0.03321 Eigenvalues --- 0.04241 0.05426 0.05683 0.06659 0.09127 Eigenvalues --- 0.09203 0.09895 0.14677 0.15849 0.15879 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16128 Eigenvalues --- 0.16367 0.18106 0.21038 0.22012 0.22081 Eigenvalues --- 0.23528 0.24509 0.25607 0.27334 0.29447 Eigenvalues --- 0.29857 0.32177 0.32243 0.32378 0.33251 Eigenvalues --- 0.33262 0.33309 0.33370 0.33570 0.34120 Eigenvalues --- 0.34362 0.34470 0.46336 0.50423 0.50707 Eigenvalues --- 0.56112 0.56611 0.57637 0.63493 6.98777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-2.18110654D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.51505 -0.41756 -0.23742 0.13993 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00170718 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83024 0.00002 0.00001 0.00023 0.00024 2.83048 R2 2.84153 0.00000 -0.00003 0.00025 0.00022 2.84175 R3 3.34543 0.00133 0.00015 0.00004 0.00019 3.34561 R4 3.38940 -0.00151 -0.00053 -0.00059 -0.00112 3.38828 R5 2.89985 0.00007 -0.00012 -0.00000 -0.00012 2.89974 R6 2.04927 -0.00001 0.00003 0.00000 0.00003 2.04929 R7 2.85404 -0.00002 -0.00003 0.00003 -0.00000 2.85404 R8 2.05239 -0.00000 0.00007 0.00001 0.00008 2.05247 R9 2.82793 -0.00004 0.00002 -0.00003 -0.00001 2.82793 R10 2.63999 -0.00006 0.00010 -0.00001 0.00009 2.64008 R11 2.63843 0.00005 0.00008 -0.00001 0.00008 2.63850 R12 2.62667 0.00007 -0.00000 0.00003 0.00003 2.62670 R13 2.04670 -0.00002 0.00002 -0.00002 0.00000 2.04671 R14 2.62925 -0.00004 0.00018 -0.00004 0.00014 2.62938 R15 2.04770 -0.00000 -0.00001 0.00001 -0.00001 2.04769 R16 2.62760 0.00005 0.00005 -0.00001 0.00004 2.62763 R17 2.04748 -0.00000 -0.00001 0.00000 -0.00001 2.04747 R18 2.62881 -0.00005 0.00017 -0.00003 0.00013 2.62895 R19 2.04780 -0.00000 -0.00003 0.00002 -0.00001 2.04779 R20 2.04745 -0.00000 -0.00003 -0.00001 -0.00004 2.04741 R21 2.05689 0.00000 0.00002 -0.00004 -0.00002 2.05687 R22 2.06422 0.00001 -0.00003 0.00001 -0.00002 2.06421 R23 2.06461 -0.00000 0.00001 0.00000 0.00001 2.06461 R24 5.55681 0.00010 0.00142 0.00061 0.00204 5.55884 A1 2.08824 -0.00009 -0.00077 -0.00030 -0.00107 2.08717 A2 2.05930 -0.00001 -0.00019 0.00009 -0.00010 2.05920 A3 2.11298 -0.00010 -0.00070 -0.00046 -0.00116 2.11183 A4 2.05043 -0.00003 0.00020 -0.00017 0.00004 2.05047 A5 1.97499 -0.00003 0.00007 -0.00016 -0.00009 1.97490 A6 2.12756 0.00004 0.00063 0.00006 0.00069 2.12825 A7 1.98724 0.00002 -0.00034 -0.00008 -0.00042 1.98683 A8 2.16213 -0.00003 0.00064 -0.00003 0.00061 2.16274 A9 1.98801 0.00001 -0.00061 0.00010 -0.00051 1.98750 A10 1.95445 -0.00004 -0.00006 -0.00012 -0.00018 1.95427 A11 2.17023 0.00003 0.00054 -0.00018 0.00036 2.17058 A12 1.97852 0.00002 -0.00070 0.00015 -0.00055 1.97797 A13 2.17506 -0.00003 0.00077 -0.00009 0.00068 2.17574 A14 1.97386 0.00001 -0.00037 0.00012 -0.00024 1.97362 A15 2.10499 0.00008 -0.00006 -0.00001 -0.00007 2.10492 A16 2.10403 -0.00009 0.00014 0.00000 0.00014 2.10417 A17 2.07150 0.00001 -0.00005 -0.00001 -0.00006 2.07144 A18 2.10541 -0.00001 0.00001 0.00002 0.00003 2.10544 A19 2.08730 0.00000 0.00012 -0.00008 0.00004 2.08734 A20 2.09048 0.00001 -0.00014 0.00006 -0.00007 2.09040 A21 2.09844 -0.00000 0.00004 -0.00002 0.00002 2.09846 A22 2.08900 -0.00001 0.00004 -0.00000 0.00004 2.08904 A23 2.09575 0.00001 -0.00008 0.00002 -0.00005 2.09569 A24 2.08736 -0.00000 -0.00002 -0.00000 -0.00002 2.08734 A25 2.09787 0.00001 -0.00008 0.00004 -0.00004 2.09783 A26 2.09795 -0.00000 0.00010 -0.00004 0.00007 2.09802 A27 2.09641 0.00001 -0.00005 0.00003 -0.00002 2.09639 A28 2.09671 -0.00000 0.00003 -0.00001 0.00001 2.09672 A29 2.09007 -0.00001 0.00002 -0.00001 0.00001 2.09008 A30 2.10721 -0.00001 0.00006 -0.00001 0.00005 2.10726 A31 2.08784 -0.00000 0.00001 0.00000 0.00001 2.08785 A32 2.08811 0.00001 -0.00007 0.00001 -0.00006 2.08805 A33 1.96175 -0.00001 0.00027 -0.00006 0.00021 1.96196 A34 1.92329 -0.00003 0.00002 -0.00003 -0.00000 1.92329 A35 1.92092 0.00003 -0.00013 0.00010 -0.00003 1.92089 A36 1.88761 0.00002 -0.00015 0.00006 -0.00009 1.88751 A37 1.88667 -0.00000 -0.00000 -0.00001 -0.00001 1.88666 A38 1.88133 -0.00000 -0.00002 -0.00006 -0.00008 1.88125 D1 -2.50493 -0.00005 -0.00103 -0.00048 -0.00150 -2.50643 D2 -0.03081 -0.00003 -0.00115 -0.00045 -0.00160 -0.03241 D3 -0.04970 0.00005 -0.00075 0.00028 -0.00047 -0.05017 D4 2.42441 0.00007 -0.00087 0.00031 -0.00056 2.42385 D5 2.54579 0.00002 0.00150 -0.00001 0.00149 2.54729 D6 0.06723 0.00001 0.00150 0.00022 0.00172 0.06895 D7 0.06573 -0.00003 0.00047 -0.00011 0.00036 0.06609 D8 -2.41283 -0.00004 0.00047 0.00011 0.00058 -2.41225 D9 -0.02237 -0.00001 0.00004 -0.00008 -0.00003 -0.02240 D10 2.50534 0.00000 -0.00068 0.00031 -0.00037 2.50497 D11 -2.57357 -0.00001 0.00085 -0.00009 0.00076 -2.57281 D12 -0.04586 -0.00000 0.00013 0.00029 0.00042 -0.04544 D13 0.74063 -0.00001 -0.00173 0.00001 -0.00172 0.73891 D14 2.84738 -0.00001 -0.00172 0.00002 -0.00170 2.84568 D15 -1.36328 -0.00001 -0.00182 -0.00000 -0.00182 -1.36510 D16 -0.52196 0.00001 -0.00234 -0.00008 -0.00242 -0.52438 D17 1.58479 -0.00000 -0.00233 -0.00007 -0.00240 1.58239 D18 -2.62586 -0.00000 -0.00243 -0.00010 -0.00252 -2.62839 D19 -3.07293 -0.00000 -0.00161 -0.00005 -0.00166 -3.07458 D20 -0.96618 -0.00001 -0.00161 -0.00003 -0.00164 -0.96782 D21 1.10635 -0.00001 -0.00170 -0.00006 -0.00176 1.10459 D22 1.00410 -0.00002 0.00096 -0.00004 0.00092 1.00502 D23 -2.21702 -0.00002 0.00154 -0.00038 0.00115 -2.21586 D24 2.28595 -0.00003 0.00167 -0.00012 0.00155 2.28750 D25 -0.93517 -0.00003 0.00225 -0.00046 0.00179 -0.93339 D26 -1.46812 -0.00001 0.00085 0.00027 0.00112 -1.46700 D27 1.59394 -0.00002 0.00143 -0.00007 0.00136 1.59530 D28 3.07316 -0.00001 0.00056 -0.00026 0.00030 3.07345 D29 -0.07075 -0.00001 0.00072 -0.00032 0.00040 -0.07035 D30 0.00963 0.00000 -0.00001 0.00007 0.00006 0.00969 D31 -3.13427 0.00000 0.00015 0.00001 0.00016 -3.13411 D32 -3.07312 0.00000 -0.00058 0.00027 -0.00031 -3.07343 D33 0.06206 0.00000 -0.00064 0.00024 -0.00039 0.06166 D34 -0.00955 0.00000 -0.00002 -0.00006 -0.00008 -0.00963 D35 3.12563 0.00000 -0.00007 -0.00009 -0.00017 3.12546 D36 -0.00268 -0.00000 0.00006 -0.00004 0.00002 -0.00266 D37 3.13859 -0.00000 0.00001 -0.00004 -0.00004 3.13855 D38 3.14123 -0.00000 -0.00010 0.00002 -0.00008 3.14114 D39 -0.00069 -0.00000 -0.00015 0.00002 -0.00014 -0.00083 D40 -0.00452 -0.00000 -0.00008 0.00000 -0.00008 -0.00460 D41 3.14018 -0.00000 -0.00002 -0.00002 -0.00004 3.14014 D42 3.13740 -0.00000 -0.00003 0.00000 -0.00002 3.13738 D43 -0.00109 -0.00000 0.00003 -0.00002 0.00002 -0.00107 D44 0.00460 0.00000 0.00005 0.00001 0.00006 0.00466 D45 -3.13523 0.00000 0.00009 0.00000 0.00009 -3.13514 D46 -3.14010 0.00000 -0.00001 0.00003 0.00002 -3.14008 D47 0.00325 0.00000 0.00003 0.00002 0.00005 0.00330 D48 0.00251 -0.00000 0.00000 0.00002 0.00002 0.00254 D49 -3.13267 -0.00000 0.00006 0.00005 0.00011 -3.13256 D50 -3.14083 -0.00000 -0.00004 0.00003 -0.00001 -3.14084 D51 0.00718 0.00000 0.00002 0.00006 0.00007 0.00725 Item Value Threshold Converged? Maximum Force 0.001506 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.006287 0.001800 NO RMS Displacement 0.001707 0.001200 NO Predicted change in Energy=-1.086438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004721 -0.054407 0.110804 2 6 0 -0.022928 0.032563 1.605991 3 6 0 1.305251 -0.094961 0.848172 4 1 0 1.846221 0.843386 0.767460 5 6 0 2.206172 -1.288520 0.904704 6 6 0 2.699144 -1.863745 -0.269134 7 6 0 3.599506 -2.921364 -0.215673 8 6 0 4.023878 -3.418773 1.012542 9 6 0 3.546006 -2.847778 2.186870 10 6 0 2.644845 -1.789349 2.131981 11 1 0 2.283949 -1.344732 3.051716 12 1 0 3.875326 -3.224369 3.148123 13 1 0 4.724678 -4.244069 1.053533 14 1 0 3.969969 -3.357929 -1.135640 15 1 0 2.374137 -1.482169 -1.229245 16 1 0 -0.224068 1.033178 1.972493 17 6 0 -0.612738 -1.062352 2.462890 18 1 0 -0.340993 -2.056071 2.111611 19 1 0 -0.268770 -0.960370 3.494622 20 1 0 -1.702865 -0.989743 2.465780 21 17 0 -0.646092 -1.497957 -0.688698 22 17 0 -0.383130 1.428805 -0.822864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497825 0.000000 3 C 1.503789 1.534475 0.000000 4 H 2.159448 2.203245 1.086121 0.000000 5 C 2.653556 2.684391 1.496475 2.166431 0.000000 6 C 3.275506 3.810742 2.513943 3.021682 1.397068 7 C 4.616977 5.016590 3.792614 4.267774 2.421322 8 C 5.325570 5.351686 4.297171 4.792521 2.802439 9 C 4.971985 4.622886 3.793560 4.304496 2.422889 10 C 3.757043 3.273078 2.512693 3.070995 1.396235 11 H 3.943591 3.051023 2.715765 3.193319 2.149156 12 H 5.859072 5.308688 4.657065 5.131418 3.400958 13 H 6.388210 6.413623 5.380498 5.852312 3.885910 14 H 5.316488 5.912293 4.656522 5.077711 3.399476 15 H 3.081104 4.009851 2.717081 3.110263 2.149291 16 H 2.167218 1.084440 2.208078 2.402961 3.526545 17 C 2.630198 1.510295 2.687348 3.542993 3.228831 18 H 2.850082 2.172374 2.855232 3.872660 2.921268 19 H 3.512935 2.147855 3.198464 3.894115 3.597318 20 H 3.050321 2.146283 3.530730 4.340583 4.219810 21 Cl 1.770423 2.827794 2.852737 3.716706 3.273866 22 Cl 1.793000 2.824637 2.822208 2.800331 4.131929 6 7 8 9 10 6 C 0.000000 7 C 1.389988 0.000000 8 C 2.411582 1.391409 0.000000 9 C 2.778030 2.404265 1.390483 0.000000 10 C 2.402881 2.775664 2.410373 1.391178 0.000000 11 H 3.386710 3.859052 3.389282 2.144737 1.083440 12 H 3.861651 3.388659 2.149550 1.083642 2.146139 13 H 3.393844 2.150918 1.083473 2.150197 3.393289 14 H 2.144392 1.083593 2.149720 3.388078 3.859242 15 H 1.083071 2.144793 3.390825 3.861089 3.386072 16 H 4.686386 5.919981 6.227874 5.414908 4.027748 17 C 4.367464 5.326689 5.399485 4.534213 3.354082 18 H 3.866182 4.657522 4.702872 3.967521 2.997796 19 H 4.877546 5.707481 5.534555 4.452532 3.321618 20 H 5.255598 6.247918 6.388089 5.575010 4.433212 21 Cl 3.391229 4.502770 5.328449 5.259714 4.344123 22 Cl 4.543998 5.929084 6.803635 6.541084 5.315661 11 12 13 14 15 11 H 0.000000 12 H 2.464714 0.000000 13 H 4.284396 2.479616 0.000000 14 H 4.942629 4.286890 2.479377 0.000000 15 H 4.284116 4.944713 4.285349 2.464532 0.000000 16 H 3.620680 6.026097 7.292730 6.821456 4.829986 17 C 2.969385 5.028576 6.371626 6.262611 4.767549 18 H 2.877519 4.496290 5.618530 5.551925 4.343111 19 H 2.619212 4.734901 6.455704 6.719712 5.438028 20 H 4.045247 6.047757 7.341552 7.124576 5.524277 21 Cl 4.753873 6.176157 6.278668 4.996726 3.068261 22 Cl 5.460603 7.453537 7.860794 6.477664 4.030067 16 17 18 19 20 16 H 0.000000 17 C 2.186961 0.000000 18 H 3.094589 1.088448 0.000000 19 H 2.508607 1.092331 1.765926 0.000000 20 H 2.553895 1.092547 1.765556 1.765222 0.000000 21 Cl 3.696847 3.181724 2.871638 4.234564 3.365379 22 Cl 2.827692 4.129741 4.556016 4.935780 4.290251 21 22 21 Cl 0.000000 22 Cl 2.941613 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 -1.546057 -0.022426 -0.075965 2 6 0 -1.224956 1.427089 -0.274156 3 6 0 -0.343039 0.339799 -0.902356 4 1 0 -0.522748 0.200642 -1.964428 5 6 0 1.071467 0.056219 -0.504617 6 6 0 1.486335 -1.250443 -0.235700 7 6 0 2.817538 -1.525219 0.054927 8 6 0 3.755979 -0.498182 0.078217 9 6 0 3.355175 0.804636 -0.196494 10 6 0 2.022510 1.078317 -0.487147 11 1 0 1.720244 2.094961 -0.708309 12 1 0 4.079849 1.610260 -0.186639 13 1 0 4.793230 -0.712830 0.306145 14 1 0 3.122094 -2.543905 0.263965 15 1 0 0.762198 -2.055674 -0.252212 16 1 0 -1.885841 1.917547 -0.980337 17 6 0 -0.786444 2.311813 0.868631 18 1 0 -0.072554 1.818084 1.525372 19 1 0 -0.321448 3.222223 0.483768 20 1 0 -1.651321 2.606346 1.467711 21 17 0 -1.365003 -0.746261 1.529550 22 17 0 -2.968805 -0.694167 -0.935849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2976584 0.4485197 0.4152315 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 861.9525235602 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= 2.07D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273128/Gau-205725.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000816 -0.000031 -0.000183 Ang= 0.10 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) = -1307.61337905 A.U. after 9 cycles NFock= 9 Conv=0.56D-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 0.000189216 0.002224656 -0.000024142 2 6 -0.000054992 -0.000010020 0.000128531 3 6 0.000167542 0.000018244 0.000071281 4 1 -0.000020913 -0.000016743 -0.000024216 5 6 -0.000056549 -0.000070286 -0.000157196 6 6 -0.000065699 0.000039001 0.000052705 7 6 0.000064107 -0.000071032 0.000100553 8 6 -0.000022339 0.000027810 -0.000107521 9 6 -0.000061315 0.000098083 -0.000018904 10 6 0.000069348 -0.000036738 0.000053116 11 1 -0.000015302 0.000004889 0.000002216 12 1 -0.000002067 0.000001373 0.000003092 13 1 -0.000004461 -0.000000331 0.000008205 14 1 -0.000005907 0.000008361 -0.000004546 15 1 -0.000009696 -0.000001309 0.000016123 16 1 -0.000010108 0.000001593 -0.000039639 17 6 0.000008762 -0.000026728 -0.000053818 18 1 0.000010521 -0.000002622 -0.000024796 19 1 0.000014178 0.000025601 0.000007973 20 1 0.000001047 -0.000009119 0.000008431 21 17 -0.000483215 -0.001123312 -0.000655637 22 17 0.000287842 -0.001081371 0.000658190 ------------------------------------------------------------------- Cartesian Forces: Max 0.002224656 RMS 0.000364210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001386427 RMS 0.000181066 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 7 8 9 10 11 12 13 14 15 DE= -1.60D-06 DEPred=-1.09D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 8.34D-03 DXNew= 2.8783D+00 2.5023D-02 Trust test= 1.48D+00 RLast= 8.34D-03 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00284 0.00556 0.01859 0.02066 0.02714 Eigenvalues --- 0.02733 0.02822 0.02832 0.02841 0.02853 Eigenvalues --- 0.02861 0.02861 0.02867 0.02894 0.03366 Eigenvalues --- 0.04237 0.05418 0.05684 0.06865 0.08534 Eigenvalues --- 0.09451 0.09867 0.14639 0.15853 0.15887 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16131 Eigenvalues --- 0.16409 0.18174 0.20840 0.21918 0.22018 Eigenvalues --- 0.23192 0.24797 0.25002 0.27097 0.29116 Eigenvalues --- 0.29948 0.32177 0.32247 0.32369 0.33250 Eigenvalues --- 0.33260 0.33271 0.33337 0.33539 0.33961 Eigenvalues --- 0.34359 0.34433 0.37086 0.50442 0.50774 Eigenvalues --- 0.55270 0.56617 0.56991 0.62187 5.84000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.02247512D-06. 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: 2.12238 -2.00000 0.87762 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00212322 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83048 0.00003 0.00022 0.00001 0.00023 2.83071 R2 2.84175 0.00001 0.00023 0.00002 0.00025 2.84200 R3 3.34561 0.00139 0.00005 0.00045 0.00050 3.34612 R4 3.38828 -0.00130 -0.00023 -0.00122 -0.00145 3.38683 R5 2.89974 0.00001 0.00014 -0.00006 0.00008 2.89982 R6 2.04929 -0.00001 -0.00001 0.00001 0.00000 2.04930 R7 2.85404 -0.00004 0.00000 -0.00018 -0.00017 2.85387 R8 2.05247 -0.00002 -0.00001 0.00001 -0.00000 2.05247 R9 2.82793 -0.00007 -0.00006 -0.00006 -0.00012 2.82781 R10 2.64008 -0.00009 -0.00012 -0.00001 -0.00013 2.63994 R11 2.63850 0.00000 0.00005 0.00015 0.00020 2.63870 R12 2.62670 0.00004 0.00010 0.00007 0.00017 2.62686 R13 2.04671 -0.00001 -0.00005 0.00000 -0.00005 2.04666 R14 2.62938 -0.00010 -0.00016 0.00006 -0.00009 2.62929 R15 2.04769 -0.00000 0.00001 -0.00002 -0.00001 2.04768 R16 2.62763 0.00002 0.00003 0.00011 0.00013 2.62777 R17 2.04747 -0.00000 0.00001 -0.00002 -0.00001 2.04746 R18 2.62895 -0.00011 -0.00015 0.00004 -0.00011 2.62883 R19 2.04779 0.00000 0.00003 -0.00003 -0.00001 2.04778 R20 2.04741 0.00001 0.00000 0.00001 0.00002 2.04742 R21 2.05687 0.00001 -0.00003 0.00005 0.00001 2.05688 R22 2.06421 0.00001 0.00003 -0.00002 0.00001 2.06422 R23 2.06461 -0.00000 -0.00000 -0.00001 -0.00001 2.06461 R24 5.55884 0.00000 -0.00009 0.00216 0.00207 5.56091 A1 2.08717 -0.00001 0.00005 -0.00108 -0.00102 2.08615 A2 2.05920 0.00006 0.00018 -0.00039 -0.00021 2.05899 A3 2.11183 -0.00003 -0.00001 -0.00090 -0.00091 2.11092 A4 2.05047 0.00003 -0.00023 -0.00001 -0.00024 2.05023 A5 1.97490 -0.00002 -0.00004 -0.00027 -0.00031 1.97460 A6 2.12825 -0.00001 -0.00015 0.00078 0.00063 2.12888 A7 1.98683 0.00002 -0.00001 0.00008 0.00007 1.98689 A8 2.16274 -0.00005 -0.00043 0.00009 -0.00034 2.16241 A9 1.98750 0.00004 0.00039 -0.00043 -0.00003 1.98746 A10 1.95427 -0.00002 -0.00020 -0.00001 -0.00021 1.95406 A11 2.17058 -0.00001 -0.00010 0.00067 0.00058 2.17116 A12 1.97797 0.00003 0.00036 -0.00061 -0.00025 1.97772 A13 2.17574 -0.00006 -0.00050 0.00033 -0.00017 2.17558 A14 1.97362 0.00004 0.00027 -0.00025 0.00002 1.97364 A15 2.10492 0.00007 0.00032 0.00033 0.00064 2.10556 A16 2.10417 -0.00010 -0.00036 -0.00030 -0.00067 2.10351 A17 2.07144 0.00003 0.00001 0.00001 0.00001 2.07145 A18 2.10544 -0.00001 -0.00001 -0.00002 -0.00003 2.10540 A19 2.08734 -0.00000 -0.00007 0.00016 0.00008 2.08743 A20 2.09040 0.00002 0.00008 -0.00013 -0.00005 2.09035 A21 2.09846 -0.00001 -0.00001 0.00004 0.00003 2.09849 A22 2.08904 -0.00001 -0.00005 -0.00002 -0.00007 2.08896 A23 2.09569 0.00001 0.00006 -0.00002 0.00004 2.09573 A24 2.08734 0.00000 0.00000 -0.00001 -0.00001 2.08733 A25 2.09783 0.00001 0.00008 -0.00005 0.00003 2.09786 A26 2.09802 -0.00001 -0.00008 0.00006 -0.00003 2.09799 A27 2.09639 0.00001 0.00003 -0.00004 -0.00001 2.09638 A28 2.09672 -0.00000 -0.00003 0.00002 -0.00001 2.09671 A29 2.09008 -0.00001 -0.00000 0.00002 0.00002 2.09010 A30 2.10726 -0.00002 -0.00002 0.00003 0.00001 2.10727 A31 2.08785 -0.00000 -0.00005 -0.00004 -0.00009 2.08776 A32 2.08805 0.00002 0.00007 0.00001 0.00008 2.08814 A33 1.96196 -0.00003 -0.00019 0.00018 -0.00001 1.96194 A34 1.92329 -0.00004 -0.00009 -0.00011 -0.00020 1.92309 A35 1.92089 0.00003 0.00023 -0.00006 0.00017 1.92106 A36 1.88751 0.00003 0.00009 -0.00011 -0.00003 1.88749 A37 1.88666 0.00000 0.00001 0.00008 0.00009 1.88675 A38 1.88125 0.00000 -0.00004 0.00002 -0.00002 1.88124 D1 -2.50643 -0.00001 -0.00004 -0.00047 -0.00051 -2.50695 D2 -0.03241 0.00003 0.00042 -0.00054 -0.00012 -0.03253 D3 -0.05017 0.00001 0.00037 0.00010 0.00047 -0.04970 D4 2.42385 0.00005 0.00083 0.00004 0.00086 2.42472 D5 2.54729 -0.00005 -0.00059 0.00172 0.00114 2.54842 D6 0.06895 -0.00007 -0.00064 0.00118 0.00054 0.06950 D7 0.06609 0.00001 -0.00025 0.00025 0.00000 0.06609 D8 -2.41225 -0.00001 -0.00030 -0.00029 -0.00059 -2.41284 D9 -0.02240 -0.00000 -0.00039 0.00067 0.00028 -0.02212 D10 2.50497 0.00003 -0.00003 -0.00039 -0.00042 2.50455 D11 -2.57281 -0.00003 -0.00043 0.00127 0.00083 -2.57198 D12 -0.04544 0.00000 -0.00008 0.00022 0.00013 -0.04530 D13 0.73891 -0.00001 -0.00034 -0.00181 -0.00215 0.73676 D14 2.84568 -0.00002 -0.00042 -0.00191 -0.00234 2.84335 D15 -1.36510 -0.00001 -0.00038 -0.00199 -0.00237 -1.36747 D16 -0.52438 0.00002 -0.00010 -0.00227 -0.00237 -0.52675 D17 1.58239 0.00001 -0.00018 -0.00237 -0.00256 1.57983 D18 -2.62839 0.00001 -0.00015 -0.00245 -0.00259 -2.63098 D19 -3.07458 0.00000 -0.00003 -0.00182 -0.00185 -3.07643 D20 -0.96782 -0.00001 -0.00011 -0.00192 -0.00203 -0.96985 D21 1.10459 -0.00000 -0.00008 -0.00199 -0.00207 1.10252 D22 1.00502 -0.00001 -0.00206 -0.00059 -0.00265 1.00238 D23 -2.21586 -0.00002 -0.00267 -0.00013 -0.00280 -2.21866 D24 2.28750 -0.00004 -0.00234 -0.00005 -0.00239 2.28510 D25 -0.93339 -0.00004 -0.00295 0.00041 -0.00254 -0.93593 D26 -1.46700 -0.00001 -0.00196 -0.00122 -0.00317 -1.47017 D27 1.59530 -0.00002 -0.00257 -0.00075 -0.00332 1.59198 D28 3.07345 -0.00001 -0.00049 0.00037 -0.00013 3.07333 D29 -0.07035 -0.00001 -0.00054 0.00054 0.00001 -0.07034 D30 0.00969 -0.00000 0.00012 -0.00007 0.00005 0.00974 D31 -3.13411 -0.00000 0.00008 0.00010 0.00019 -3.13392 D32 -3.07343 0.00001 0.00051 -0.00039 0.00012 -3.07331 D33 0.06166 0.00001 0.00053 -0.00037 0.00016 0.06182 D34 -0.00963 0.00001 -0.00008 0.00008 0.00001 -0.00963 D35 3.12546 0.00000 -0.00006 0.00009 0.00004 3.12550 D36 -0.00266 -0.00000 -0.00009 0.00005 -0.00005 -0.00271 D37 3.13855 -0.00000 -0.00006 0.00004 -0.00002 3.13854 D38 3.14114 -0.00000 -0.00005 -0.00013 -0.00018 3.14096 D39 -0.00083 0.00000 -0.00001 -0.00014 -0.00015 -0.00098 D40 -0.00460 0.00000 0.00001 -0.00003 -0.00002 -0.00461 D41 3.14014 -0.00000 -0.00001 -0.00002 -0.00004 3.14011 D42 3.13738 0.00000 -0.00003 -0.00002 -0.00004 3.13733 D43 -0.00107 -0.00000 -0.00005 -0.00001 -0.00006 -0.00113 D44 0.00466 0.00000 0.00004 0.00003 0.00007 0.00473 D45 -3.13514 -0.00000 -0.00000 0.00002 0.00002 -3.13512 D46 -3.14008 0.00000 0.00006 0.00003 0.00009 -3.13999 D47 0.00330 -0.00000 0.00002 0.00002 0.00004 0.00334 D48 0.00254 -0.00001 -0.00000 -0.00006 -0.00007 0.00247 D49 -3.13256 -0.00000 -0.00002 -0.00008 -0.00010 -3.13266 D50 -3.14084 -0.00000 0.00003 -0.00005 -0.00002 -3.14086 D51 0.00725 0.00000 0.00002 -0.00006 -0.00005 0.00720 Item Value Threshold Converged? Maximum Force 0.001386 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.006989 0.001800 NO RMS Displacement 0.002123 0.001200 NO Predicted change in Energy=-4.911999D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004430 -0.052701 0.110285 2 6 0 -0.023365 0.031971 1.605718 3 6 0 1.305223 -0.094813 0.848404 4 1 0 1.846286 0.843630 0.769478 5 6 0 2.206016 -1.288409 0.904515 6 6 0 2.697720 -1.865087 -0.269058 7 6 0 3.598132 -2.922757 -0.215165 8 6 0 4.023766 -3.418614 1.013184 9 6 0 3.547163 -2.846052 2.187349 10 6 0 2.645995 -1.787729 2.132056 11 1 0 2.285984 -1.341902 3.051563 12 1 0 3.877499 -3.221432 3.148722 13 1 0 4.724530 -4.243915 1.054512 14 1 0 3.967583 -3.360465 -1.134989 15 1 0 2.371902 -1.484667 -1.229325 16 1 0 -0.224626 1.032147 1.973350 17 6 0 -0.612978 -1.063886 2.461385 18 1 0 -0.342632 -2.057217 2.107913 19 1 0 -0.267229 -0.964031 3.492736 20 1 0 -1.703028 -0.990283 2.466203 21 17 0 -0.645306 -1.496234 -0.690234 22 17 0 -0.381428 1.431719 -0.820560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497948 0.000000 3 C 1.503923 1.534518 0.000000 4 H 2.159420 2.203107 1.086118 0.000000 5 C 2.654024 2.684255 1.496412 2.166387 0.000000 6 C 3.275707 3.810238 2.514287 3.023350 1.396998 7 C 4.617531 5.016101 3.792872 4.268976 2.421314 8 C 5.326440 5.351346 4.297125 4.792446 2.802463 9 C 4.973009 4.622768 3.793203 4.303149 2.422930 10 C 3.758009 3.273198 2.512250 3.069235 1.396338 11 H 3.944509 3.051407 2.714964 3.190266 2.149202 12 H 5.860233 5.308694 4.656588 5.129460 3.401014 13 H 6.389124 6.413231 5.380446 5.852235 3.885927 14 H 5.316850 5.911663 4.656876 5.079499 3.399428 15 H 3.080914 4.009359 2.717804 3.113270 2.149257 16 H 2.167117 1.084441 2.208162 2.402816 3.526388 17 C 2.630684 1.510203 2.687063 3.542478 3.228155 18 H 2.850084 2.172288 2.855314 3.872684 2.921444 19 H 3.512913 2.147632 3.196973 3.892392 3.594586 20 H 3.051990 2.146324 3.531107 4.340477 4.219997 21 Cl 1.770689 2.827298 2.852359 3.716685 3.273599 22 Cl 1.792234 2.823885 2.821441 2.799424 4.131567 6 7 8 9 10 6 C 0.000000 7 C 1.390077 0.000000 8 C 2.411637 1.391359 0.000000 9 C 2.778090 2.404278 1.390554 0.000000 10 C 2.402917 2.775662 2.410376 1.391118 0.000000 11 H 3.386705 3.859060 3.389337 2.144739 1.083449 12 H 3.861706 3.388655 2.149603 1.083637 2.146093 13 H 3.393910 2.150886 1.083467 2.150240 3.393267 14 H 2.144422 1.083586 2.149695 3.388112 3.859233 15 H 1.083046 2.144823 3.390819 3.861122 3.386127 16 H 4.686413 5.919827 6.227361 5.414113 4.027078 17 C 4.365543 5.324732 5.398280 4.534092 3.354596 18 H 3.864019 4.655692 4.702899 3.969770 3.000849 19 H 4.873799 5.703170 5.530442 4.449228 3.319157 20 H 5.254857 6.247119 6.387819 5.575496 4.434138 21 Cl 3.389582 4.501936 5.328923 5.261111 4.345452 22 Cl 4.544693 5.929997 6.803975 6.540693 5.314892 11 12 13 14 15 11 H 0.000000 12 H 2.464750 0.000000 13 H 4.284437 2.479646 0.000000 14 H 4.942630 4.286913 2.479389 0.000000 15 H 4.284129 4.944741 4.285350 2.464491 0.000000 16 H 3.619643 6.025103 7.292136 6.821395 4.830470 17 C 2.971462 5.029098 6.370312 6.260170 4.765281 18 H 2.883014 4.499799 5.618490 5.549128 4.339777 19 H 2.618457 4.732122 6.451375 6.715085 5.434513 20 H 4.047036 6.048648 7.341151 7.123355 5.523260 21 Cl 4.755767 6.178160 6.279254 4.995189 3.065012 22 Cl 5.459065 7.452883 7.861267 6.479027 4.031528 16 17 18 19 20 16 H 0.000000 17 C 2.186859 0.000000 18 H 3.094544 1.088456 0.000000 19 H 2.508999 1.092336 1.765921 0.000000 20 H 2.553194 1.092543 1.765616 1.765214 0.000000 21 Cl 3.696534 3.181300 2.869832 4.233606 3.367173 22 Cl 2.826690 4.129506 4.555231 4.935299 4.291332 21 22 21 Cl 0.000000 22 Cl 2.942707 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 -1.546855 -0.022799 -0.076082 2 6 0 -1.224885 1.427151 -0.270578 3 6 0 -0.343247 0.340965 -0.901181 4 1 0 -0.522892 0.204673 -1.963633 5 6 0 1.071219 0.056539 -0.504148 6 6 0 1.486145 -1.249968 -0.234924 7 6 0 2.817632 -1.524699 0.054864 8 6 0 3.756158 -0.497779 0.076912 9 6 0 3.355253 0.804994 -0.198215 10 6 0 2.022439 1.078634 -0.487934 11 1 0 1.719993 2.095180 -0.709343 12 1 0 4.080018 1.610541 -0.189342 13 1 0 4.793554 -0.712372 0.304205 14 1 0 3.122205 -2.543317 0.264177 15 1 0 0.762026 -2.055197 -0.250617 16 1 0 -1.885561 1.919478 -0.975655 17 6 0 -0.785514 2.309299 0.873747 18 1 0 -0.073243 1.813124 1.530416 19 1 0 -0.318111 3.219100 0.490346 20 1 0 -1.650196 2.605121 1.472466 21 17 0 -1.365108 -0.749496 1.528355 22 17 0 -2.968884 -0.691113 -0.938225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2978316 0.4484566 0.4152716 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 861.9701151009 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= 2.07D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273128/Gau-205725.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000801 -0.000015 0.000043 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) = -1307.61338144 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 0.000308548 0.001906770 0.000239976 2 6 0.000003645 0.000048014 0.000103307 3 6 0.000101195 0.000114342 0.000054500 4 1 -0.000002030 -0.000022573 -0.000035501 5 6 -0.000049639 -0.000090051 -0.000062432 6 6 -0.000023086 0.000015459 0.000043348 7 6 0.000029098 -0.000032071 0.000089835 8 6 -0.000034188 0.000039397 -0.000070151 9 6 -0.000043885 0.000071252 -0.000041655 10 6 0.000052530 -0.000030396 0.000001723 11 1 -0.000011005 0.000001054 0.000001580 12 1 -0.000000040 -0.000001556 0.000005667 13 1 0.000000110 -0.000002023 0.000007334 14 1 -0.000002203 0.000005059 -0.000006459 15 1 -0.000015915 0.000000432 0.000009482 16 1 0.000006204 0.000002590 -0.000022019 17 6 -0.000005487 -0.000047027 -0.000053923 18 1 0.000010853 0.000001252 -0.000015696 19 1 0.000003971 0.000019850 0.000010747 20 1 -0.000001180 -0.000012755 -0.000000826 21 17 -0.000517934 -0.000976778 -0.000742429 22 17 0.000190437 -0.001010240 0.000483592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906770 RMS 0.000324466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001408908 RMS 0.000168459 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 7 8 9 10 11 12 13 14 15 16 DE= -2.38D-06 DEPred=-4.91D-07 R= 4.85D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 2.8783D+00 3.1449D-02 Trust test= 4.85D+00 RLast= 1.05D-02 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00273 0.00553 0.01871 0.02059 0.02736 Eigenvalues --- 0.02799 0.02820 0.02839 0.02846 0.02858 Eigenvalues --- 0.02861 0.02866 0.02870 0.03068 0.03541 Eigenvalues --- 0.04247 0.05404 0.05689 0.07085 0.07271 Eigenvalues --- 0.09566 0.10186 0.14673 0.15369 0.15895 Eigenvalues --- 0.16001 0.16001 0.16003 0.16014 0.16131 Eigenvalues --- 0.16353 0.16492 0.18627 0.21665 0.22022 Eigenvalues --- 0.22373 0.23867 0.25212 0.26020 0.29199 Eigenvalues --- 0.29880 0.31848 0.32181 0.32318 0.32488 Eigenvalues --- 0.33252 0.33263 0.33316 0.33410 0.33469 Eigenvalues --- 0.34311 0.34398 0.34885 0.50430 0.50735 Eigenvalues --- 0.54607 0.56620 0.56770 0.60580 4.15082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.84245160D-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. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.17184 -2.00000 0.82816 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00432031 RMS(Int)= 0.00000503 Iteration 2 RMS(Cart)= 0.00000772 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83071 0.00005 0.00007 0.00031 0.00039 2.83110 R2 2.84200 0.00002 0.00012 0.00025 0.00037 2.84237 R3 3.34612 0.00141 0.00043 0.00053 0.00096 3.34708 R4 3.38683 -0.00104 -0.00077 -0.00119 -0.00196 3.38487 R5 2.89982 -0.00005 0.00019 -0.00003 0.00016 2.89998 R6 2.04930 -0.00001 -0.00002 0.00001 -0.00002 2.04928 R7 2.85387 -0.00001 -0.00020 0.00008 -0.00013 2.85374 R8 2.05247 -0.00002 -0.00007 0.00002 -0.00004 2.05242 R9 2.82781 -0.00004 -0.00014 0.00006 -0.00008 2.82773 R10 2.63994 -0.00008 -0.00023 -0.00002 -0.00025 2.63970 R11 2.63870 -0.00004 0.00017 0.00007 0.00024 2.63894 R12 2.62686 -0.00001 0.00017 0.00006 0.00023 2.62710 R13 2.04666 -0.00000 -0.00006 -0.00003 -0.00009 2.04657 R14 2.62929 -0.00009 -0.00022 -0.00002 -0.00024 2.62905 R15 2.04768 0.00000 -0.00001 0.00001 -0.00000 2.04768 R16 2.62777 -0.00001 0.00013 0.00004 0.00017 2.62794 R17 2.04746 0.00000 -0.00001 0.00000 -0.00000 2.04745 R18 2.62883 -0.00009 -0.00025 -0.00001 -0.00025 2.62858 R19 2.04778 0.00001 -0.00000 0.00001 0.00001 2.04779 R20 2.04742 0.00001 0.00005 -0.00003 0.00002 2.04744 R21 2.05688 0.00001 0.00003 -0.00004 -0.00000 2.05688 R22 2.06422 0.00001 0.00003 0.00001 0.00003 2.06425 R23 2.06461 0.00000 -0.00001 0.00000 -0.00001 2.06460 R24 5.56091 -0.00011 0.00074 0.00122 0.00196 5.56287 A1 2.08615 0.00010 -0.00031 -0.00042 -0.00074 2.08541 A2 2.05899 0.00011 -0.00017 -0.00016 -0.00032 2.05866 A3 2.11092 0.00009 -0.00011 -0.00044 -0.00055 2.11037 A4 2.05023 0.00007 -0.00031 -0.00040 -0.00071 2.04952 A5 1.97460 0.00001 -0.00029 0.00016 -0.00013 1.97447 A6 2.12888 -0.00005 0.00017 -0.00008 0.00008 2.12896 A7 1.98689 -0.00001 0.00042 -0.00020 0.00023 1.98712 A8 2.16241 -0.00003 -0.00091 0.00006 -0.00085 2.16156 A9 1.98746 0.00004 0.00039 0.00003 0.00042 1.98788 A10 1.95406 0.00002 -0.00009 -0.00012 -0.00021 1.95385 A11 2.17116 -0.00006 0.00038 0.00010 0.00049 2.17165 A12 1.97772 0.00003 0.00016 0.00025 0.00041 1.97813 A13 2.17558 -0.00005 -0.00076 -0.00012 -0.00088 2.17470 A14 1.97364 0.00003 0.00022 -0.00010 0.00012 1.97376 A15 2.10556 0.00002 0.00081 0.00011 0.00092 2.10648 A16 2.10351 -0.00004 -0.00090 -0.00008 -0.00098 2.10253 A17 2.07145 0.00002 0.00006 -0.00006 0.00001 2.07146 A18 2.10540 -0.00001 -0.00007 0.00002 -0.00004 2.10536 A19 2.08743 -0.00001 0.00006 -0.00001 0.00005 2.08748 A20 2.09035 0.00002 0.00001 -0.00002 -0.00001 2.09034 A21 2.09849 -0.00001 0.00002 0.00002 0.00004 2.09853 A22 2.08896 -0.00000 -0.00012 -0.00001 -0.00013 2.08883 A23 2.09573 0.00001 0.00009 -0.00000 0.00009 2.09582 A24 2.08733 0.00000 0.00001 -0.00002 -0.00001 2.08732 A25 2.09786 0.00001 0.00007 0.00003 0.00010 2.09796 A26 2.09799 -0.00001 -0.00008 -0.00000 -0.00009 2.09790 A27 2.09638 0.00001 0.00001 -0.00000 0.00000 2.09638 A28 2.09671 -0.00000 -0.00002 -0.00002 -0.00005 2.09666 A29 2.09010 -0.00001 0.00002 0.00003 0.00004 2.09014 A30 2.10727 -0.00002 -0.00003 0.00004 0.00001 2.10727 A31 2.08776 0.00000 -0.00011 -0.00004 -0.00014 2.08762 A32 2.08814 0.00001 0.00014 -0.00000 0.00014 2.08828 A33 1.96194 -0.00002 -0.00019 0.00002 -0.00017 1.96177 A34 1.92309 -0.00002 -0.00023 -0.00001 -0.00024 1.92285 A35 1.92106 0.00002 0.00023 0.00011 0.00033 1.92139 A36 1.88749 0.00002 0.00005 -0.00003 0.00002 1.88750 A37 1.88675 0.00000 0.00011 -0.00004 0.00007 1.88682 A38 1.88124 0.00000 0.00005 -0.00005 0.00000 1.88124 D1 -2.50695 0.00005 0.00065 -0.00073 -0.00009 -2.50703 D2 -0.03253 0.00007 0.00118 -0.00056 0.00063 -0.03190 D3 -0.04970 -0.00004 0.00094 0.00016 0.00110 -0.04860 D4 2.42472 -0.00002 0.00148 0.00034 0.00182 2.42653 D5 2.54842 -0.00011 0.00009 0.00003 0.00013 2.54855 D6 0.06950 -0.00011 -0.00079 0.00027 -0.00052 0.06898 D7 0.06609 0.00005 -0.00029 -0.00046 -0.00075 0.06534 D8 -2.41284 0.00005 -0.00117 -0.00022 -0.00139 -2.41423 D9 -0.02212 -0.00000 0.00036 -0.00056 -0.00020 -0.02232 D10 2.50455 0.00003 -0.00019 -0.00052 -0.00071 2.50384 D11 -2.57198 -0.00004 0.00035 -0.00035 -0.00000 -2.57198 D12 -0.04530 -0.00001 -0.00019 -0.00032 -0.00051 -0.04581 D13 0.73676 -0.00001 -0.00110 0.00026 -0.00084 0.73592 D14 2.84335 -0.00001 -0.00133 0.00022 -0.00111 2.84224 D15 -1.36747 -0.00001 -0.00127 0.00023 -0.00105 -1.36852 D16 -0.52675 0.00002 -0.00078 0.00021 -0.00057 -0.52731 D17 1.57983 0.00002 -0.00101 0.00018 -0.00083 1.57900 D18 -2.63098 0.00002 -0.00095 0.00018 -0.00077 -2.63175 D19 -3.07643 0.00000 -0.00079 0.00048 -0.00031 -3.07674 D20 -0.96985 -0.00000 -0.00102 0.00045 -0.00058 -0.97043 D21 1.10252 0.00000 -0.00097 0.00045 -0.00052 1.10201 D22 1.00238 -0.00001 -0.00386 -0.00094 -0.00481 0.99757 D23 -2.21866 -0.00001 -0.00423 -0.00129 -0.00553 -2.22419 D24 2.28510 -0.00003 -0.00409 -0.00084 -0.00493 2.28017 D25 -0.93593 -0.00004 -0.00446 -0.00119 -0.00565 -0.94158 D26 -1.47017 -0.00000 -0.00465 -0.00070 -0.00535 -1.47552 D27 1.59198 -0.00001 -0.00502 -0.00105 -0.00607 1.58591 D28 3.07333 -0.00001 -0.00040 -0.00021 -0.00061 3.07272 D29 -0.07034 -0.00001 -0.00032 -0.00023 -0.00055 -0.07089 D30 0.00974 -0.00000 0.00001 0.00014 0.00015 0.00989 D31 -3.13392 -0.00000 0.00008 0.00012 0.00020 -3.13372 D32 -3.07331 0.00001 0.00040 0.00023 0.00063 -3.07268 D33 0.06182 0.00001 0.00051 0.00021 0.00072 0.06254 D34 -0.00963 0.00000 0.00007 -0.00011 -0.00004 -0.00966 D35 3.12550 0.00000 0.00018 -0.00013 0.00006 3.12556 D36 -0.00271 -0.00000 -0.00007 -0.00007 -0.00013 -0.00284 D37 3.13854 -0.00000 0.00001 -0.00003 -0.00003 3.13851 D38 3.14096 0.00000 -0.00014 -0.00005 -0.00019 3.14077 D39 -0.00098 0.00000 -0.00007 -0.00002 -0.00008 -0.00107 D40 -0.00461 0.00000 0.00004 -0.00004 0.00001 -0.00461 D41 3.14011 0.00000 -0.00001 0.00004 0.00003 3.14013 D42 3.13733 0.00000 -0.00003 -0.00007 -0.00010 3.13723 D43 -0.00113 -0.00000 -0.00009 0.00001 -0.00008 -0.00121 D44 0.00473 0.00000 0.00004 0.00006 0.00010 0.00483 D45 -3.13512 -0.00000 -0.00005 0.00007 0.00002 -3.13510 D46 -3.13999 0.00000 0.00009 -0.00001 0.00008 -3.13991 D47 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D48 0.00247 -0.00000 -0.00010 0.00001 -0.00009 0.00238 D49 -3.13266 -0.00000 -0.00021 0.00003 -0.00018 -3.13284 D50 -3.14086 -0.00000 -0.00001 0.00000 -0.00000 -3.14086 D51 0.00720 0.00000 -0.00012 0.00002 -0.00010 0.00711 Item Value Threshold Converged? Maximum Force 0.001409 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.011800 0.001800 NO RMS Displacement 0.004320 0.001200 NO Predicted change in Energy=-1.136872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003589 -0.049522 0.109892 2 6 0 -0.023771 0.031209 1.605732 3 6 0 1.305525 -0.094000 0.849227 4 1 0 1.847057 0.844339 0.772651 5 6 0 2.205601 -1.288113 0.904723 6 6 0 2.694229 -1.867813 -0.268491 7 6 0 3.594607 -2.925648 -0.214086 8 6 0 4.023237 -3.418350 1.014346 9 6 0 3.549738 -2.842563 2.188296 10 6 0 2.648665 -1.784359 2.132546 11 1 0 2.290894 -1.336049 3.051732 12 1 0 3.882488 -3.215526 3.149783 13 1 0 4.723928 -4.243688 1.056141 14 1 0 3.961614 -3.365720 -1.133760 15 1 0 2.366217 -1.489763 -1.228896 16 1 0 -0.225372 1.030444 1.975706 17 6 0 -0.613194 -1.067218 2.458110 18 1 0 -0.342442 -2.059373 2.101669 19 1 0 -0.267257 -0.970197 3.489687 20 1 0 -1.703268 -0.994075 2.463374 21 17 0 -0.644112 -1.491942 -0.694032 22 17 0 -0.378018 1.437200 -0.816309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498153 0.000000 3 C 1.504119 1.534602 0.000000 4 H 2.159428 2.203452 1.086094 0.000000 5 C 2.654502 2.683677 1.496370 2.166414 0.000000 6 C 3.275298 3.808742 2.514797 3.026127 1.396868 7 C 4.617800 5.014718 3.793252 4.270876 2.421278 8 C 5.327511 5.350464 4.297037 4.792149 2.802450 9 C 4.974633 4.622544 3.792651 4.300747 2.422928 10 C 3.759686 3.273490 2.511622 3.066259 1.396465 11 H 3.946420 3.052537 2.713792 3.185168 2.149238 12 H 5.862262 5.308883 4.655880 5.126035 3.401054 13 H 6.390292 6.412288 5.380353 5.851903 3.885913 14 H 5.316641 5.909927 4.657381 5.082357 3.399330 15 H 3.079387 4.007556 2.718789 3.118292 2.149136 16 H 2.167205 1.084433 2.208387 2.403526 3.525952 17 C 2.630865 1.510136 2.686474 3.542267 3.226052 18 H 2.849824 2.172105 2.854312 3.871917 2.918911 19 H 3.512859 2.147414 3.195841 3.891677 3.591398 20 H 3.052861 2.146501 3.531067 4.340865 4.218424 21 Cl 1.771197 2.827318 2.852538 3.716893 3.273901 22 Cl 1.791197 2.822867 2.820088 2.797720 4.130904 6 7 8 9 10 6 C 0.000000 7 C 1.390199 0.000000 8 C 2.411659 1.391232 0.000000 9 C 2.778100 2.404238 1.390644 0.000000 10 C 2.402919 2.775613 2.410341 1.390984 0.000000 11 H 3.386641 3.859024 3.389385 2.144713 1.083460 12 H 3.861721 3.388587 2.149660 1.083642 2.146003 13 H 3.393982 2.150831 1.083465 2.150267 3.393179 14 H 2.144453 1.083585 2.149634 3.388125 3.859182 15 H 1.083001 2.144888 3.390767 3.861087 3.386127 16 H 4.686190 5.919298 6.226288 5.412655 4.025891 17 C 4.360545 5.319773 5.395255 4.533724 3.355594 18 H 3.856906 4.649032 4.699813 3.971140 3.003882 19 H 4.868267 5.696992 5.525315 4.446215 3.317725 20 H 5.250189 6.242374 6.385112 5.575540 4.435461 21 Cl 3.386279 4.500289 5.330456 5.265014 4.349418 22 Cl 4.545538 5.931177 6.804315 6.539976 5.313661 11 12 13 14 15 11 H 0.000000 12 H 2.464796 0.000000 13 H 4.284437 2.479612 0.000000 14 H 4.942592 4.286905 2.479438 0.000000 15 H 4.284049 4.944711 4.285359 2.464460 0.000000 16 H 3.617971 6.023390 7.290928 6.820988 4.830864 17 C 2.976304 5.030388 6.367131 6.254080 4.759143 18 H 2.891414 4.503917 5.615377 5.540707 4.330583 19 H 2.621028 4.730478 6.445915 6.708066 5.428642 20 H 4.051720 6.050345 7.338197 7.117229 5.517179 21 Cl 4.761231 6.183508 6.281008 4.991705 3.057477 22 Cl 5.456715 7.451822 7.861832 6.480835 4.033381 16 17 18 19 20 16 H 0.000000 17 C 2.187077 0.000000 18 H 3.094599 1.088453 0.000000 19 H 2.509274 1.092354 1.765943 0.000000 20 H 2.553561 1.092537 1.765655 1.765224 0.000000 21 Cl 3.696658 3.180778 2.868611 4.232936 3.367328 22 Cl 2.825615 4.129072 4.554326 4.934514 4.292284 21 22 21 Cl 0.000000 22 Cl 2.943744 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 -1.547840 -0.022636 -0.076377 2 6 0 -1.224095 1.428140 -0.263189 3 6 0 -0.343400 0.344247 -0.899235 4 1 0 -0.522826 0.213120 -1.962350 5 6 0 1.070896 0.057897 -0.503136 6 6 0 1.485289 -1.248590 -0.233674 7 6 0 2.817123 -1.523984 0.054475 8 6 0 3.756297 -0.497787 0.074416 9 6 0 3.355853 0.805131 -0.201160 10 6 0 2.022924 1.079445 -0.489060 11 1 0 1.720677 2.096017 -0.710676 12 1 0 4.081215 1.610164 -0.193929 13 1 0 4.793890 -0.712814 0.300380 14 1 0 3.121218 -2.542694 0.264032 15 1 0 0.760700 -2.053363 -0.247893 16 1 0 -1.884237 1.924874 -0.965657 17 6 0 -0.782824 2.303514 0.885511 18 1 0 -0.071376 1.802455 1.539356 19 1 0 -0.313555 3.214190 0.506443 20 1 0 -1.646619 2.598260 1.486028 21 17 0 -1.366401 -0.757161 1.525089 22 17 0 -2.968919 -0.684160 -0.943157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2982366 0.4483456 0.4153475 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 862.0061743532 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= 2.07D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273128/Gau-205725.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001918 0.000018 0.000177 Ang= -0.22 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) = -1307.61338395 A.U. after 10 cycles NFock= 10 Conv=0.28D-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 0.000482402 0.001540521 0.000536455 2 6 0.000061926 0.000084371 0.000004843 3 6 -0.000032729 0.000079766 0.000004877 4 1 0.000008177 -0.000015528 -0.000012996 5 6 0.000006337 -0.000052085 0.000046590 6 6 0.000025555 -0.000022103 0.000017642 7 6 -0.000021581 0.000024369 0.000031436 8 6 -0.000027207 0.000033666 0.000004961 9 6 -0.000006626 0.000008288 -0.000044676 10 6 0.000004555 -0.000009244 -0.000053522 11 1 -0.000006505 0.000000443 0.000008385 12 1 -0.000000066 -0.000001632 0.000003884 13 1 0.000002576 -0.000002058 0.000000986 14 1 0.000001539 -0.000000034 -0.000004160 15 1 -0.000010225 0.000002649 -0.000004454 16 1 -0.000007439 -0.000002471 -0.000001657 17 6 0.000000337 -0.000032243 -0.000019580 18 1 0.000010359 -0.000002041 -0.000001862 19 1 -0.000004224 0.000003043 0.000006999 20 1 -0.000001338 -0.000003706 -0.000013010 21 17 -0.000537411 -0.000764131 -0.000766959 22 17 0.000051588 -0.000869841 0.000255819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001540521 RMS 0.000281119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001343614 RMS 0.000151393 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 7 8 9 10 11 12 13 14 15 16 17 DE= -2.52D-06 DEPred=-1.14D-06 R= 2.21D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 2.8783D+00 4.3062D-02 Trust test= 2.21D+00 RLast= 1.44D-02 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00297 0.00459 0.01876 0.02040 0.02729 Eigenvalues --- 0.02793 0.02808 0.02839 0.02847 0.02858 Eigenvalues --- 0.02861 0.02866 0.02870 0.02928 0.03541 Eigenvalues --- 0.04268 0.05412 0.05687 0.06852 0.07171 Eigenvalues --- 0.09447 0.09907 0.14546 0.14929 0.15892 Eigenvalues --- 0.15993 0.16001 0.16001 0.16010 0.16012 Eigenvalues --- 0.16124 0.16309 0.18639 0.21837 0.22021 Eigenvalues --- 0.22523 0.23750 0.25326 0.26155 0.29356 Eigenvalues --- 0.29843 0.31746 0.32180 0.32303 0.32530 Eigenvalues --- 0.33252 0.33263 0.33325 0.33395 0.33498 Eigenvalues --- 0.34255 0.34417 0.34501 0.50405 0.50680 Eigenvalues --- 0.54368 0.56613 0.56657 0.59545 3.19905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.59520961D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.84155 -1.30625 0.18234 0.28236 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00322101 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83110 0.00002 0.00015 -0.00002 0.00013 2.83123 R2 2.84237 0.00002 0.00013 -0.00005 0.00008 2.84246 R3 3.34708 0.00134 0.00052 0.00055 0.00107 3.34815 R4 3.38487 -0.00069 -0.00066 -0.00054 -0.00120 3.38367 R5 2.89998 -0.00010 0.00013 -0.00008 0.00005 2.90003 R6 2.04928 -0.00000 -0.00002 -0.00001 -0.00003 2.04925 R7 2.85374 0.00001 -0.00003 -0.00003 -0.00006 2.85369 R8 2.05242 -0.00001 -0.00006 -0.00001 -0.00007 2.05235 R9 2.82773 -0.00000 -0.00001 -0.00000 -0.00001 2.82772 R10 2.63970 -0.00002 -0.00017 0.00000 -0.00017 2.63953 R11 2.63894 -0.00006 0.00009 0.00001 0.00010 2.63904 R12 2.62710 -0.00005 0.00011 0.00001 0.00011 2.62721 R13 2.04657 0.00001 -0.00005 0.00001 -0.00004 2.04654 R14 2.62905 -0.00003 -0.00020 0.00002 -0.00017 2.62888 R15 2.04768 0.00000 0.00001 -0.00000 0.00000 2.04768 R16 2.62794 -0.00004 0.00007 0.00002 0.00009 2.62803 R17 2.04745 0.00000 0.00001 -0.00001 -0.00000 2.04745 R18 2.62858 -0.00003 -0.00020 0.00001 -0.00019 2.62839 R19 2.04779 0.00000 0.00002 -0.00001 0.00001 2.04779 R20 2.04744 0.00001 0.00002 0.00003 0.00005 2.04750 R21 2.05688 0.00000 -0.00001 0.00001 0.00000 2.05688 R22 2.06425 0.00001 0.00003 -0.00001 0.00002 2.06427 R23 2.06460 0.00000 -0.00001 -0.00000 -0.00001 2.06459 R24 5.56287 -0.00022 0.00011 0.00039 0.00051 5.56338 A1 2.08541 0.00019 0.00016 -0.00022 -0.00006 2.08535 A2 2.05866 0.00015 -0.00015 -0.00010 -0.00025 2.05841 A3 2.11037 0.00019 0.00029 -0.00006 0.00023 2.11060 A4 2.04952 0.00015 -0.00050 0.00006 -0.00044 2.04908 A5 1.97447 0.00003 0.00006 -0.00014 -0.00008 1.97439 A6 2.12896 -0.00006 -0.00042 0.00011 -0.00031 2.12865 A7 1.98712 0.00000 0.00028 0.00041 0.00068 1.98780 A8 2.16156 -0.00002 -0.00073 -0.00027 -0.00100 2.16056 A9 1.98788 0.00003 0.00051 -0.00006 0.00044 1.98832 A10 1.95385 0.00003 -0.00003 0.00008 0.00005 1.95390 A11 2.17165 -0.00005 0.00004 0.00014 0.00018 2.17183 A12 1.97813 0.00001 0.00062 -0.00006 0.00056 1.97870 A13 2.17470 -0.00002 -0.00085 -0.00006 -0.00091 2.17379 A14 1.97376 0.00001 0.00016 -0.00006 0.00010 1.97386 A15 2.10648 -0.00002 0.00050 0.00008 0.00058 2.10706 A16 2.10253 0.00001 -0.00055 -0.00009 -0.00065 2.10188 A17 2.07146 0.00001 0.00002 0.00003 0.00004 2.07150 A18 2.10536 -0.00000 -0.00003 -0.00002 -0.00005 2.10531 A19 2.08748 -0.00000 -0.00000 0.00004 0.00004 2.08752 A20 2.09034 0.00001 0.00003 -0.00002 0.00001 2.09035 A21 2.09853 -0.00000 0.00001 0.00001 0.00002 2.09855 A22 2.08883 0.00000 -0.00008 -0.00000 -0.00008 2.08875 A23 2.09582 0.00000 0.00007 -0.00001 0.00007 2.09589 A24 2.08732 0.00000 -0.00000 0.00001 0.00001 2.08732 A25 2.09796 0.00000 0.00008 -0.00002 0.00007 2.09803 A26 2.09790 -0.00000 -0.00008 0.00001 -0.00007 2.09783 A27 2.09638 0.00000 0.00001 -0.00001 0.00000 2.09638 A28 2.09666 0.00000 -0.00004 0.00001 -0.00002 2.09664 A29 2.09014 -0.00000 0.00002 -0.00000 0.00002 2.09017 A30 2.10727 -0.00000 -0.00001 -0.00000 -0.00002 2.10726 A31 2.08762 0.00000 -0.00008 -0.00001 -0.00009 2.08753 A32 2.08828 0.00000 0.00010 0.00001 0.00011 2.08838 A33 1.96177 -0.00001 -0.00020 0.00000 -0.00019 1.96158 A34 1.92285 0.00001 -0.00011 0.00001 -0.00009 1.92275 A35 1.92139 -0.00001 0.00021 -0.00005 0.00016 1.92154 A36 1.88750 0.00000 0.00005 -0.00003 0.00002 1.88752 A37 1.88682 0.00000 0.00002 0.00003 0.00005 1.88687 A38 1.88124 0.00000 0.00003 0.00004 0.00007 1.88131 D1 -2.50703 0.00013 0.00059 0.00056 0.00115 -2.50588 D2 -0.03190 0.00013 0.00103 0.00038 0.00141 -0.03049 D3 -0.04860 -0.00011 0.00084 0.00045 0.00129 -0.04730 D4 2.42653 -0.00011 0.00128 0.00027 0.00156 2.42809 D5 2.54855 -0.00014 -0.00084 0.00036 -0.00048 2.54807 D6 0.06898 -0.00013 -0.00117 0.00014 -0.00104 0.06795 D7 0.06534 0.00010 -0.00074 -0.00005 -0.00079 0.06455 D8 -2.41423 0.00011 -0.00107 -0.00027 -0.00134 -2.41557 D9 -0.02232 0.00000 -0.00029 0.00050 0.00021 -0.02211 D10 2.50384 0.00001 -0.00030 0.00016 -0.00013 2.50371 D11 -2.57198 -0.00001 -0.00060 0.00037 -0.00024 -2.57222 D12 -0.04581 -0.00001 -0.00061 0.00003 -0.00058 -0.04639 D13 0.73592 0.00000 0.00078 0.00047 0.00125 0.73717 D14 2.84224 0.00000 0.00063 0.00044 0.00108 2.84331 D15 -1.36852 0.00001 0.00073 0.00047 0.00120 -1.36731 D16 -0.52731 0.00001 0.00131 0.00054 0.00185 -0.52547 D17 1.57900 0.00001 0.00117 0.00051 0.00168 1.58068 D18 -2.63175 0.00001 0.00127 0.00054 0.00180 -2.62995 D19 -3.07674 0.00000 0.00106 0.00026 0.00133 -3.07542 D20 -0.97043 0.00000 0.00092 0.00024 0.00116 -0.96927 D21 1.10201 0.00001 0.00102 0.00026 0.00129 1.10329 D22 0.99757 0.00000 -0.00307 -0.00001 -0.00309 0.99448 D23 -2.22419 0.00000 -0.00368 0.00022 -0.00346 -2.22764 D24 2.28017 -0.00000 -0.00348 0.00005 -0.00343 2.27675 D25 -0.94158 -0.00000 -0.00408 0.00028 -0.00379 -0.94538 D26 -1.47552 0.00000 -0.00334 -0.00028 -0.00363 -1.47915 D27 1.58591 0.00000 -0.00395 -0.00005 -0.00400 1.58191 D28 3.07272 -0.00000 -0.00054 0.00012 -0.00041 3.07231 D29 -0.07089 -0.00000 -0.00058 0.00017 -0.00041 -0.07130 D30 0.00989 -0.00000 0.00008 -0.00010 -0.00002 0.00987 D31 -3.13372 -0.00000 0.00004 -0.00006 -0.00002 -3.13374 D32 -3.07268 0.00000 0.00056 -0.00014 0.00041 -3.07227 D33 0.06254 0.00000 0.00064 -0.00009 0.00056 0.06309 D34 -0.00966 0.00000 -0.00001 0.00009 0.00008 -0.00959 D35 3.12556 0.00000 0.00008 0.00014 0.00022 3.12578 D36 -0.00284 0.00000 -0.00010 0.00004 -0.00006 -0.00290 D37 3.13851 0.00000 -0.00000 0.00003 0.00002 3.13853 D38 3.14077 0.00000 -0.00005 -0.00000 -0.00006 3.14071 D39 -0.00107 0.00000 0.00004 -0.00002 0.00002 -0.00104 D40 -0.00461 0.00000 0.00004 0.00004 0.00007 -0.00453 D41 3.14013 0.00000 0.00005 -0.00002 0.00003 3.14017 D42 3.13723 0.00000 -0.00006 0.00005 -0.00001 3.13723 D43 -0.00121 0.00000 -0.00004 -0.00000 -0.00005 -0.00126 D44 0.00483 -0.00000 0.00004 -0.00005 -0.00001 0.00482 D45 -3.13510 -0.00000 -0.00002 -0.00006 -0.00008 -3.13518 D46 -3.13991 -0.00000 0.00002 0.00000 0.00003 -3.13988 D47 0.00334 -0.00000 -0.00003 -0.00000 -0.00004 0.00330 D48 0.00238 -0.00000 -0.00005 -0.00001 -0.00006 0.00232 D49 -3.13284 -0.00000 -0.00014 -0.00007 -0.00020 -3.13304 D50 -3.14086 -0.00000 0.00001 -0.00001 0.00000 -3.14086 D51 0.00711 -0.00000 -0.00008 -0.00006 -0.00014 0.00697 Item Value Threshold Converged? Maximum Force 0.001344 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.008764 0.001800 NO RMS Displacement 0.003221 0.001200 NO Predicted change in Energy=-5.702734D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002908 -0.047180 0.109855 2 6 0 -0.023751 0.030905 1.605897 3 6 0 1.305892 -0.093088 0.849747 4 1 0 1.847864 0.845068 0.774573 5 6 0 2.205296 -1.287713 0.904927 6 6 0 2.691600 -1.869678 -0.268026 7 6 0 3.591772 -2.927747 -0.213231 8 6 0 4.022450 -3.418236 1.015268 9 6 0 3.551193 -2.840121 2.189033 10 6 0 2.650372 -1.781850 2.132934 11 1 0 2.294149 -1.331775 3.051892 12 1 0 3.885533 -3.211445 3.150606 13 1 0 4.722970 -4.243699 1.057420 14 1 0 3.956981 -3.369582 -1.132776 15 1 0 2.362013 -1.493311 -1.228530 16 1 0 -0.226266 1.029346 1.977461 17 6 0 -0.612469 -1.069841 2.455716 18 1 0 -0.339368 -2.060886 2.097974 19 1 0 -0.267983 -0.973832 3.487886 20 1 0 -1.702675 -0.998712 2.459665 21 17 0 -0.643844 -1.488428 -0.697085 22 17 0 -0.376043 1.441079 -0.813165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498223 0.000000 3 C 1.504163 1.534630 0.000000 4 H 2.159471 2.203838 1.086057 0.000000 5 C 2.654661 2.683051 1.496362 2.166449 0.000000 6 C 3.274854 3.807483 2.515129 3.027994 1.396780 7 C 4.617767 5.013467 3.793476 4.272131 2.421220 8 C 5.327973 5.349500 4.296940 4.791922 2.802383 9 C 4.975453 4.622019 3.792262 4.299144 2.422877 10 C 3.760561 3.273344 2.511197 3.064288 1.396519 11 H 3.947434 3.052942 2.713013 3.181823 2.149254 12 H 5.863337 5.308622 4.655390 5.123761 3.401032 13 H 6.390820 6.411273 5.380253 5.851648 3.885845 14 H 5.316315 5.908457 4.657690 5.084253 3.399237 15 H 3.078217 4.006130 2.719421 3.121664 2.149063 16 H 2.167199 1.084416 2.208870 2.404769 3.525846 17 C 2.630677 1.510107 2.685757 3.542083 3.223695 18 H 2.849708 2.171945 2.852575 3.870393 2.914871 19 H 3.512839 2.147331 3.195712 3.891950 3.589889 20 H 3.052250 2.146583 3.530364 4.341128 4.215800 21 Cl 1.771764 2.827828 2.853267 3.717470 3.274802 22 Cl 1.790562 2.822155 2.819193 2.796766 4.130552 6 7 8 9 10 6 C 0.000000 7 C 1.390260 0.000000 8 C 2.411646 1.391141 0.000000 9 C 2.778092 2.404204 1.390691 0.000000 10 C 2.402919 2.775573 2.410297 1.390885 0.000000 11 H 3.386615 3.859013 3.389421 2.144712 1.083488 12 H 3.861717 3.388536 2.149692 1.083646 2.145931 13 H 3.394002 2.150789 1.083464 2.150265 3.393095 14 H 2.144456 1.083586 2.149592 3.388127 3.859142 15 H 1.082981 2.144935 3.390725 3.861059 3.386125 16 H 4.686203 5.919049 6.225624 5.411722 4.025176 17 C 4.356074 5.315142 5.391875 4.532228 3.355186 18 H 3.849842 4.641872 4.694689 3.968874 3.002936 19 H 4.865033 5.693308 5.522387 4.444790 3.317466 20 H 5.244858 6.236724 6.381022 5.573792 4.434983 21 Cl 3.384468 4.499577 5.332036 5.268309 4.352810 22 Cl 4.546287 5.932126 6.804620 6.539499 5.312811 11 12 13 14 15 11 H 0.000000 12 H 2.464835 0.000000 13 H 4.284436 2.479571 0.000000 14 H 4.942581 4.286895 2.479472 0.000000 15 H 4.284006 4.944687 4.285361 2.464443 0.000000 16 H 3.616876 6.022249 7.290159 6.820828 4.831291 17 C 2.978668 5.030046 6.363609 6.248676 4.754002 18 H 2.894300 4.503511 5.610231 5.532544 4.322642 19 H 2.623497 4.729944 6.442733 6.703764 5.425064 20 H 4.054167 6.049931 7.333836 7.110441 5.510817 21 Cl 4.765623 6.187792 6.282714 4.989604 3.052480 22 Cl 5.455026 7.451073 7.862298 6.482261 4.034864 16 17 18 19 20 16 H 0.000000 17 C 2.187342 0.000000 18 H 3.094649 1.088455 0.000000 19 H 2.509153 1.092366 1.765966 0.000000 20 H 2.554472 1.092532 1.765684 1.765276 0.000000 21 Cl 3.696857 3.180621 2.869280 4.233209 3.365415 22 Cl 2.824809 4.128704 4.554101 4.933813 4.292313 21 22 21 Cl 0.000000 22 Cl 2.944012 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 -1.548287 -0.022145 -0.076732 2 6 0 -1.223070 1.429119 -0.257668 3 6 0 -0.343405 0.346905 -0.898052 4 1 0 -0.522627 0.219665 -1.961635 5 6 0 1.070740 0.059002 -0.502570 6 6 0 1.484591 -1.247617 -0.233368 7 6 0 2.816587 -1.523692 0.053671 8 6 0 3.756283 -0.498079 0.072642 9 6 0 3.356298 0.805080 -0.202696 10 6 0 2.023354 1.080088 -0.489387 11 1 0 1.721319 2.096829 -0.710653 12 1 0 4.082122 1.609707 -0.196135 13 1 0 4.793975 -0.713581 0.297695 14 1 0 3.120247 -2.542573 0.263030 15 1 0 0.759571 -2.051987 -0.246890 16 1 0 -1.883238 1.929461 -0.957520 17 6 0 -0.779669 2.298682 0.894580 18 1 0 -0.067260 1.794056 1.544627 19 1 0 -0.310667 3.211008 0.519133 20 1 0 -1.642284 2.590783 1.498069 21 17 0 -1.368012 -0.763348 1.522413 22 17 0 -2.969146 -0.678265 -0.946663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2986632 0.4482601 0.4153982 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 862.0343601402 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= 2.07D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273128/Gau-205725.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001586 0.000018 0.000196 Ang= -0.18 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) = -1307.61338570 A.U. after 10 cycles NFock= 10 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 0.000512519 0.001298726 0.000606541 2 6 0.000063717 0.000051918 -0.000065359 3 6 -0.000096560 0.000025348 -0.000022884 4 1 0.000012877 0.000004432 -0.000005815 5 6 0.000035685 -0.000007385 0.000098992 6 6 0.000046912 -0.000033938 -0.000004184 7 6 -0.000045344 0.000052965 -0.000014926 8 6 -0.000016325 0.000018554 0.000053817 9 6 0.000022086 -0.000035387 -0.000035504 10 6 -0.000024484 0.000008199 -0.000065026 11 1 0.000005734 -0.000003009 0.000001558 12 1 0.000001050 -0.000002082 0.000002049 13 1 0.000004064 -0.000002459 -0.000004103 14 1 0.000003823 -0.000004257 -0.000001422 15 1 -0.000001319 0.000003558 -0.000007141 16 1 0.000008468 -0.000000928 0.000022692 17 6 -0.000017451 -0.000011776 0.000005247 18 1 -0.000000270 -0.000001512 0.000007174 19 1 -0.000007085 -0.000007374 0.000001544 20 1 -0.000003225 -0.000000647 -0.000007928 21 17 -0.000488252 -0.000601692 -0.000695698 22 17 -0.000016617 -0.000751254 0.000130376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298726 RMS 0.000247336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001188274 RMS 0.000133797 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 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.75D-06 DEPred=-5.70D-07 R= 3.07D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 2.8783D+00 3.2151D-02 Trust test= 3.07D+00 RLast= 1.07D-02 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00338 0.00396 0.01891 0.02029 0.02616 Eigenvalues --- 0.02745 0.02812 0.02837 0.02842 0.02849 Eigenvalues --- 0.02860 0.02861 0.02867 0.02874 0.03384 Eigenvalues --- 0.04279 0.05422 0.05684 0.06671 0.07818 Eigenvalues --- 0.09216 0.09728 0.13987 0.15189 0.15896 Eigenvalues --- 0.15914 0.16001 0.16001 0.16004 0.16008 Eigenvalues --- 0.16149 0.16353 0.18703 0.21809 0.22015 Eigenvalues --- 0.22719 0.23689 0.25395 0.26182 0.29389 Eigenvalues --- 0.29807 0.30980 0.32180 0.32264 0.32427 Eigenvalues --- 0.33251 0.33263 0.33321 0.33391 0.33550 Eigenvalues --- 0.34324 0.34430 0.34516 0.50395 0.50671 Eigenvalues --- 0.54319 0.56595 0.56638 0.59046 1.58825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.31063833D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.77594 -0.37869 -0.87554 0.47828 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00325714 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83123 -0.00000 0.00015 -0.00004 0.00010 2.83134 R2 2.84246 0.00001 0.00009 -0.00008 0.00001 2.84247 R3 3.34815 0.00119 0.00097 0.00067 0.00164 3.34979 R4 3.38367 -0.00048 -0.00102 -0.00043 -0.00145 3.38222 R5 2.90003 -0.00009 0.00007 -0.00003 0.00003 2.90006 R6 2.04925 0.00001 -0.00003 0.00000 -0.00003 2.04922 R7 2.85369 0.00003 -0.00001 0.00005 0.00004 2.85373 R8 2.05235 0.00001 -0.00007 0.00003 -0.00004 2.05231 R9 2.82772 0.00002 0.00001 0.00005 0.00006 2.82778 R10 2.63953 0.00001 -0.00016 0.00002 -0.00014 2.63939 R11 2.63904 -0.00005 0.00008 0.00001 0.00009 2.63913 R12 2.62721 -0.00006 0.00010 -0.00001 0.00009 2.62730 R13 2.04654 0.00001 -0.00004 0.00000 -0.00004 2.04650 R14 2.62888 0.00001 -0.00018 0.00004 -0.00014 2.62873 R15 2.04768 0.00000 0.00001 -0.00000 0.00000 2.04769 R16 2.62803 -0.00005 0.00007 -0.00000 0.00007 2.62810 R17 2.04745 0.00000 0.00000 -0.00000 0.00000 2.04745 R18 2.62839 0.00002 -0.00019 0.00004 -0.00015 2.62824 R19 2.04779 0.00000 0.00001 -0.00000 0.00001 2.04780 R20 2.04750 -0.00000 0.00004 -0.00000 0.00004 2.04754 R21 2.05688 -0.00000 -0.00001 -0.00001 -0.00001 2.05687 R22 2.06427 -0.00000 0.00003 -0.00001 0.00002 2.06429 R23 2.06459 0.00000 -0.00001 0.00000 -0.00001 2.06458 R24 5.56338 -0.00025 0.00018 -0.00010 0.00008 5.56346 A1 2.08535 0.00020 0.00015 -0.00007 0.00008 2.08543 A2 2.05841 0.00016 -0.00022 0.00013 -0.00010 2.05832 A3 2.11060 0.00021 0.00040 0.00003 0.00042 2.11103 A4 2.04908 0.00017 -0.00051 0.00017 -0.00034 2.04875 A5 1.97439 0.00003 0.00003 0.00019 0.00022 1.97461 A6 2.12865 -0.00004 -0.00051 -0.00007 -0.00057 2.12808 A7 1.98780 -0.00001 0.00059 0.00006 0.00065 1.98845 A8 2.16056 0.00001 -0.00095 -0.00000 -0.00095 2.15961 A9 1.98832 -0.00000 0.00053 -0.00010 0.00043 1.98875 A10 1.95390 0.00003 0.00005 0.00000 0.00005 1.95395 A11 2.17183 -0.00003 0.00006 0.00016 0.00021 2.17205 A12 1.97870 -0.00001 0.00072 -0.00006 0.00066 1.97936 A13 2.17379 0.00001 -0.00098 0.00009 -0.00088 2.17290 A14 1.97386 -0.00001 0.00012 -0.00012 -0.00000 1.97386 A15 2.10706 -0.00005 0.00051 0.00001 0.00051 2.10758 A16 2.10188 0.00006 -0.00057 0.00002 -0.00055 2.10133 A17 2.07150 -0.00001 0.00003 -0.00001 0.00002 2.07151 A18 2.10531 0.00000 -0.00004 0.00000 -0.00004 2.10527 A19 2.08752 -0.00000 0.00001 0.00003 0.00004 2.08756 A20 2.09035 -0.00000 0.00003 -0.00003 -0.00000 2.09035 A21 2.09855 0.00000 0.00002 0.00001 0.00003 2.09857 A22 2.08875 0.00000 -0.00008 0.00001 -0.00007 2.08868 A23 2.09589 -0.00001 0.00007 -0.00002 0.00004 2.09593 A24 2.08732 -0.00000 0.00000 -0.00000 -0.00000 2.08732 A25 2.09803 -0.00000 0.00008 -0.00002 0.00006 2.09808 A26 2.09783 0.00000 -0.00008 0.00002 -0.00006 2.09778 A27 2.09638 -0.00000 0.00001 -0.00002 -0.00001 2.09637 A28 2.09664 0.00000 -0.00003 0.00001 -0.00002 2.09661 A29 2.09017 0.00000 0.00003 0.00001 0.00003 2.09020 A30 2.10726 0.00001 -0.00001 0.00002 0.00001 2.10727 A31 2.08753 0.00000 -0.00008 -0.00000 -0.00009 2.08744 A32 2.08838 -0.00001 0.00010 -0.00002 0.00008 2.08846 A33 1.96158 0.00001 -0.00021 0.00004 -0.00017 1.96140 A34 1.92275 0.00001 -0.00007 0.00002 -0.00005 1.92271 A35 1.92154 -0.00001 0.00017 -0.00002 0.00015 1.92169 A36 1.88752 -0.00001 0.00003 -0.00004 -0.00001 1.88752 A37 1.88687 -0.00000 0.00003 -0.00001 0.00002 1.88689 A38 1.88131 -0.00000 0.00006 0.00001 0.00007 1.88138 D1 -2.50588 0.00015 0.00110 0.00004 0.00114 -2.50474 D2 -0.03049 0.00013 0.00140 0.00004 0.00144 -0.02904 D3 -0.04730 -0.00014 0.00122 -0.00018 0.00104 -0.04627 D4 2.42809 -0.00016 0.00152 -0.00018 0.00134 2.42943 D5 2.54807 -0.00013 -0.00087 0.00016 -0.00071 2.54736 D6 0.06795 -0.00011 -0.00127 0.00016 -0.00111 0.06683 D7 0.06455 0.00013 -0.00091 0.00016 -0.00075 0.06380 D8 -2.41557 0.00015 -0.00131 0.00015 -0.00116 -2.41673 D9 -0.02211 -0.00001 -0.00005 -0.00016 -0.00021 -0.02232 D10 2.50371 -0.00001 -0.00018 -0.00036 -0.00054 2.50317 D11 -2.57222 -0.00000 -0.00058 -0.00006 -0.00064 -2.57286 D12 -0.04639 -0.00001 -0.00072 -0.00026 -0.00098 -0.04737 D13 0.73717 0.00001 0.00166 0.00006 0.00172 0.73889 D14 2.84331 0.00001 0.00151 0.00005 0.00156 2.84488 D15 -1.36731 0.00001 0.00165 0.00006 0.00171 -1.36560 D16 -0.52547 -0.00001 0.00234 0.00011 0.00245 -0.52301 D17 1.58068 -0.00000 0.00219 0.00011 0.00230 1.58298 D18 -2.62995 -0.00000 0.00233 0.00011 0.00245 -2.62750 D19 -3.07542 -0.00000 0.00179 0.00016 0.00195 -3.07346 D20 -0.96927 0.00000 0.00164 0.00016 0.00180 -0.96747 D21 1.10329 0.00000 0.00178 0.00016 0.00194 1.10523 D22 0.99448 0.00000 -0.00304 -0.00003 -0.00307 0.99142 D23 -2.22764 0.00000 -0.00354 0.00008 -0.00346 -2.23110 D24 2.27675 0.00001 -0.00347 0.00011 -0.00337 2.27338 D25 -0.94538 0.00002 -0.00397 0.00022 -0.00375 -0.94913 D26 -1.47915 0.00001 -0.00342 -0.00007 -0.00350 -1.48265 D27 1.58191 0.00001 -0.00392 0.00004 -0.00388 1.57803 D28 3.07231 0.00000 -0.00050 0.00013 -0.00038 3.07193 D29 -0.07130 0.00000 -0.00054 0.00016 -0.00039 -0.07169 D30 0.00987 0.00000 0.00002 0.00001 0.00003 0.00990 D31 -3.13374 -0.00000 -0.00002 0.00005 0.00002 -3.13372 D32 -3.07227 -0.00000 0.00051 -0.00014 0.00037 -3.07190 D33 0.06309 -0.00000 0.00064 -0.00011 0.00053 0.06362 D34 -0.00959 -0.00000 0.00004 -0.00003 0.00002 -0.00957 D35 3.12578 -0.00000 0.00017 -0.00000 0.00017 3.12595 D36 -0.00290 0.00000 -0.00008 0.00001 -0.00007 -0.00297 D37 3.13853 -0.00000 0.00002 -0.00001 0.00001 3.13853 D38 3.14071 0.00000 -0.00003 -0.00003 -0.00006 3.14066 D39 -0.00104 0.00000 0.00006 -0.00004 0.00002 -0.00103 D40 -0.00453 -0.00000 0.00007 -0.00001 0.00006 -0.00448 D41 3.14017 0.00000 0.00005 -0.00000 0.00005 3.14022 D42 3.13723 0.00000 -0.00002 0.00000 -0.00002 3.13721 D43 -0.00126 0.00000 -0.00004 0.00001 -0.00002 -0.00128 D44 0.00482 -0.00000 -0.00001 -0.00000 -0.00001 0.00481 D45 -3.13518 0.00000 -0.00006 0.00001 -0.00005 -3.13523 D46 -3.13988 -0.00000 0.00001 -0.00001 -0.00000 -3.13989 D47 0.00330 -0.00000 -0.00005 0.00000 -0.00005 0.00326 D48 0.00232 0.00000 -0.00005 0.00002 -0.00003 0.00229 D49 -3.13304 0.00000 -0.00018 -0.00000 -0.00019 -3.13323 D50 -3.14086 0.00000 0.00001 0.00001 0.00001 -3.14085 D51 0.00697 0.00000 -0.00012 -0.00002 -0.00014 0.00682 Item Value Threshold Converged? Maximum Force 0.001188 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.008932 0.001800 NO RMS Displacement 0.003257 0.001200 NO Predicted change in Energy=-1.150568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002214 -0.044828 0.109969 2 6 0 -0.023654 0.030729 1.606188 3 6 0 1.306280 -0.092145 0.850330 4 1 0 1.848778 0.845774 0.776359 5 6 0 2.205052 -1.287299 0.905238 6 6 0 2.688963 -1.871527 -0.267490 7 6 0 3.588909 -2.929836 -0.212382 8 6 0 4.021724 -3.418149 1.016148 9 6 0 3.552823 -2.837706 2.189752 10 6 0 2.652265 -1.779333 2.133367 11 1 0 2.297700 -1.327495 3.052126 12 1 0 3.888838 -3.207396 3.151377 13 1 0 4.722081 -4.243739 1.058577 14 1 0 3.952255 -3.373441 -1.131816 15 1 0 2.357750 -1.496835 -1.228068 16 1 0 -0.226831 1.028338 1.979580 17 6 0 -0.611946 -1.072400 2.453243 18 1 0 -0.336265 -2.062315 2.094371 19 1 0 -0.269409 -0.977383 3.486162 20 1 0 -1.702290 -1.003396 2.455364 21 17 0 -0.643946 -1.484970 -0.700213 22 17 0 -0.374088 1.444629 -0.810139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498279 0.000000 3 C 1.504171 1.534648 0.000000 4 H 2.159495 2.204295 1.086034 0.000000 5 C 2.654846 2.682472 1.496395 2.166458 0.000000 6 C 3.274406 3.806250 2.515459 3.029729 1.396705 7 C 4.617721 5.012261 3.793711 4.273277 2.421171 8 C 5.328464 5.348643 4.296909 4.791683 2.802342 9 C 4.976339 4.621651 3.791980 4.297613 2.422855 10 C 3.761502 3.273344 2.510868 3.062393 1.396566 11 H 3.948559 3.053554 2.712361 3.178638 2.149261 12 H 5.864493 5.308545 4.655019 5.121595 3.401036 13 H 6.391374 6.410378 5.380222 5.851381 3.885806 14 H 5.315968 5.907020 4.658002 5.086012 3.399161 15 H 3.077027 4.004690 2.720015 3.124836 2.149004 16 H 2.167391 1.084401 2.209325 2.406080 3.525682 17 C 2.630325 1.510127 2.685111 3.542103 3.221486 18 H 2.849508 2.171838 2.850817 3.868921 2.910837 19 H 3.512795 2.147320 3.195942 3.892768 3.588895 20 H 3.051227 2.146703 3.529590 4.341494 4.213171 21 Cl 1.772632 2.828708 2.854387 3.718375 3.276177 22 Cl 1.789796 2.821445 2.818239 2.795843 4.130122 6 7 8 9 10 6 C 0.000000 7 C 1.390309 0.000000 8 C 2.411642 1.391066 0.000000 9 C 2.778092 2.404171 1.390729 0.000000 10 C 2.402906 2.775517 2.410252 1.390805 0.000000 11 H 3.386577 3.858980 3.389439 2.144705 1.083509 12 H 3.861722 3.388491 2.149716 1.083651 2.145885 13 H 3.394026 2.150757 1.083466 2.150267 3.393024 14 H 2.144460 1.083589 2.149552 3.388122 3.859090 15 H 1.082962 2.144962 3.390687 3.861040 3.386117 16 H 4.686192 5.918759 6.224923 5.410753 4.024408 17 C 4.351665 5.310632 5.388755 4.531119 3.355167 18 H 3.842758 4.634727 4.689661 3.966779 3.002150 19 H 4.862238 5.690160 5.520157 4.444203 3.318035 20 H 5.239340 6.230957 6.377046 5.572384 4.434851 21 Cl 3.383040 4.499187 5.334000 5.272065 4.356699 22 Cl 4.546827 5.932841 6.804784 6.538988 5.311964 11 12 13 14 15 11 H 0.000000 12 H 2.464873 0.000000 13 H 4.284430 2.479539 0.000000 14 H 4.942551 4.286880 2.479490 0.000000 15 H 4.283963 4.944672 4.285357 2.464418 0.000000 16 H 3.615737 6.021069 7.289360 6.820645 4.831725 17 C 2.981573 5.030174 6.360371 6.243345 4.748819 18 H 2.897417 4.503328 5.605206 5.524376 4.314636 19 H 2.626978 4.730334 6.440281 6.699945 5.421785 20 H 4.057227 6.050022 7.329623 7.103439 5.504096 21 Cl 4.770548 6.192546 6.284775 4.987751 3.047778 22 Cl 5.453458 7.450334 7.862605 6.483402 4.036064 16 17 18 19 20 16 H 0.000000 17 C 2.187640 0.000000 18 H 3.094719 1.088448 0.000000 19 H 2.508887 1.092374 1.765964 0.000000 20 H 2.555639 1.092528 1.765687 1.765324 0.000000 21 Cl 3.697566 3.180491 2.870139 4.233634 3.362986 22 Cl 2.824450 4.128156 4.553708 4.933082 4.291906 21 22 21 Cl 0.000000 22 Cl 2.944054 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 -1.548681 -0.021488 -0.077312 2 6 0 -1.221996 1.430236 -0.252274 3 6 0 -0.343314 0.349747 -0.896949 4 1 0 -0.522197 0.226324 -1.961015 5 6 0 1.070698 0.060259 -0.502025 6 6 0 1.483918 -1.246554 -0.233186 7 6 0 2.816019 -1.523422 0.052838 8 6 0 3.756320 -0.498451 0.071036 9 6 0 3.356912 0.804992 -0.203990 10 6 0 2.023980 1.080795 -0.489583 11 1 0 1.722270 2.097742 -0.710453 12 1 0 4.083255 1.609161 -0.197974 13 1 0 4.794075 -0.714541 0.295240 14 1 0 3.119175 -2.542510 0.261932 15 1 0 0.758430 -2.050485 -0.246157 16 1 0 -1.881851 1.934438 -0.949625 17 6 0 -0.776783 2.293682 0.903895 18 1 0 -0.063266 1.785517 1.549946 19 1 0 -0.308355 3.207975 0.532511 20 1 0 -1.638334 2.582542 1.510447 21 17 0 -1.370017 -0.769710 1.519707 22 17 0 -2.969139 -0.672346 -0.950269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2989975 0.4481589 0.4154378 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 862.0464215749 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= 2.07D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273128/Gau-205725.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001634 0.000050 0.000197 Ang= -0.19 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) = -1307.61338746 A.U. after 10 cycles NFock= 10 Conv=0.31D-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 0.000499392 0.001007892 0.000617073 2 6 0.000049460 -0.000019848 -0.000122735 3 6 -0.000126272 -0.000076835 -0.000048453 4 1 0.000003660 0.000023044 0.000007452 5 6 0.000063600 0.000038085 0.000134194 6 6 0.000061172 -0.000042551 -0.000023734 7 6 -0.000060946 0.000072006 -0.000053384 8 6 -0.000005088 0.000006191 0.000091411 9 6 0.000044366 -0.000068272 -0.000029336 10 6 -0.000055476 0.000021328 -0.000071896 11 1 0.000013185 -0.000003660 -0.000000290 12 1 0.000000342 -0.000000875 0.000000028 13 1 0.000003355 -0.000002236 -0.000008323 14 1 0.000004858 -0.000006542 0.000001411 15 1 0.000005614 0.000004575 -0.000009285 16 1 0.000005371 0.000001901 0.000024909 17 6 -0.000018288 0.000021339 0.000037661 18 1 -0.000007491 -0.000003874 0.000010029 19 1 -0.000006401 -0.000015067 -0.000002041 20 1 -0.000002925 0.000007220 -0.000003829 21 17 -0.000387849 -0.000381853 -0.000548478 22 17 -0.000083637 -0.000581969 -0.000002385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007892 RMS 0.000202309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000917621 RMS 0.000107381 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= -1.75D-06 DEPred=-1.15D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 2.8783D+00 3.4465D-02 Trust test= 1.53D+00 RLast= 1.15D-02 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00319 0.00451 0.01890 0.02042 0.02605 Eigenvalues --- 0.02738 0.02812 0.02833 0.02841 0.02851 Eigenvalues --- 0.02860 0.02861 0.02867 0.02877 0.03394 Eigenvalues --- 0.04253 0.05422 0.05683 0.06676 0.07962 Eigenvalues --- 0.09259 0.09782 0.13880 0.14983 0.15887 Eigenvalues --- 0.15927 0.16001 0.16001 0.16004 0.16007 Eigenvalues --- 0.16138 0.16374 0.18538 0.21716 0.22016 Eigenvalues --- 0.22660 0.23676 0.25523 0.26335 0.29266 Eigenvalues --- 0.29859 0.31070 0.32179 0.32261 0.32403 Eigenvalues --- 0.33251 0.33263 0.33324 0.33389 0.33530 Eigenvalues --- 0.34266 0.34424 0.34504 0.50396 0.50680 Eigenvalues --- 0.53579 0.56537 0.56619 0.58620 0.88417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.94163499D-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: 1.62713 -0.62713 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00190262 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83134 -0.00003 0.00007 -0.00015 -0.00008 2.83125 R2 2.84247 -0.00001 0.00001 -0.00018 -0.00017 2.84230 R3 3.34979 0.00092 0.00103 0.00054 0.00157 3.35136 R4 3.38222 -0.00025 -0.00091 0.00005 -0.00086 3.38137 R5 2.90006 -0.00007 0.00002 0.00001 0.00004 2.90010 R6 2.04922 0.00001 -0.00002 0.00000 -0.00001 2.04921 R7 2.85373 0.00003 0.00002 0.00005 0.00008 2.85380 R8 2.05231 0.00002 -0.00003 0.00002 -0.00001 2.05229 R9 2.82778 0.00003 0.00004 0.00003 0.00006 2.82784 R10 2.63939 0.00004 -0.00009 0.00002 -0.00007 2.63932 R11 2.63913 -0.00004 0.00006 -0.00003 0.00002 2.63915 R12 2.62730 -0.00006 0.00006 -0.00003 0.00002 2.62733 R13 2.04650 0.00001 -0.00002 0.00001 -0.00001 2.04649 R14 2.62873 0.00005 -0.00009 0.00003 -0.00006 2.62867 R15 2.04769 0.00000 0.00000 0.00000 0.00001 2.04769 R16 2.62810 -0.00005 0.00004 -0.00003 0.00002 2.62811 R17 2.04745 0.00000 0.00000 0.00000 0.00000 2.04746 R18 2.62824 0.00005 -0.00009 0.00003 -0.00007 2.62817 R19 2.04780 0.00000 0.00001 0.00000 0.00001 2.04781 R20 2.04754 -0.00001 0.00002 0.00000 0.00003 2.04756 R21 2.05687 -0.00000 -0.00001 -0.00000 -0.00001 2.05686 R22 2.06429 -0.00001 0.00001 -0.00000 0.00001 2.06429 R23 2.06458 0.00000 -0.00000 -0.00000 -0.00001 2.06457 R24 5.56346 -0.00026 0.00005 -0.00099 -0.00094 5.56251 A1 2.08543 0.00017 0.00005 0.00024 0.00029 2.08571 A2 2.05832 0.00017 -0.00006 0.00031 0.00025 2.05857 A3 2.11103 0.00018 0.00027 0.00031 0.00057 2.11160 A4 2.04875 0.00019 -0.00021 0.00036 0.00015 2.04889 A5 1.97461 0.00001 0.00014 0.00012 0.00026 1.97488 A6 2.12808 0.00001 -0.00036 -0.00012 -0.00048 2.12760 A7 1.98845 -0.00000 0.00041 0.00012 0.00053 1.98898 A8 2.15961 0.00002 -0.00059 -0.00005 -0.00064 2.15897 A9 1.98875 -0.00002 0.00027 -0.00002 0.00024 1.98899 A10 1.95395 -0.00000 0.00003 0.00001 0.00004 1.95399 A11 2.17205 0.00002 0.00013 0.00002 0.00015 2.17220 A12 1.97936 -0.00002 0.00041 -0.00003 0.00038 1.97974 A13 2.17290 0.00004 -0.00055 0.00006 -0.00050 2.17241 A14 1.97386 -0.00002 -0.00000 -0.00003 -0.00003 1.97383 A15 2.10758 -0.00006 0.00032 -0.00007 0.00025 2.10783 A16 2.10133 0.00008 -0.00035 0.00007 -0.00028 2.10105 A17 2.07151 -0.00002 0.00001 0.00001 0.00002 2.07153 A18 2.10527 0.00001 -0.00002 -0.00001 -0.00003 2.10524 A19 2.08756 0.00000 0.00002 0.00001 0.00003 2.08759 A20 2.09035 -0.00001 -0.00000 0.00000 0.00000 2.09035 A21 2.09857 0.00000 0.00002 0.00000 0.00002 2.09859 A22 2.08868 0.00001 -0.00004 0.00001 -0.00003 2.08865 A23 2.09593 -0.00001 0.00003 -0.00002 0.00001 2.09594 A24 2.08732 -0.00000 -0.00000 0.00000 0.00000 2.08732 A25 2.09808 -0.00001 0.00003 -0.00002 0.00002 2.09810 A26 2.09778 0.00001 -0.00003 0.00001 -0.00002 2.09776 A27 2.09637 -0.00001 -0.00001 -0.00001 -0.00002 2.09635 A28 2.09661 0.00000 -0.00001 0.00001 -0.00000 2.09661 A29 2.09020 0.00000 0.00002 -0.00000 0.00002 2.09022 A30 2.10727 0.00001 0.00001 0.00000 0.00001 2.10728 A31 2.08744 0.00000 -0.00005 0.00001 -0.00004 2.08740 A32 2.08846 -0.00001 0.00005 -0.00002 0.00003 2.08849 A33 1.96140 0.00002 -0.00011 -0.00001 -0.00011 1.96129 A34 1.92271 0.00002 -0.00003 0.00006 0.00003 1.92274 A35 1.92169 -0.00002 0.00009 -0.00005 0.00004 1.92173 A36 1.88752 -0.00002 -0.00000 -0.00001 -0.00001 1.88750 A37 1.88689 -0.00000 0.00001 -0.00001 0.00000 1.88689 A38 1.88138 -0.00000 0.00004 0.00002 0.00006 1.88144 D1 -2.50474 0.00014 0.00072 0.00038 0.00110 -2.50365 D2 -0.02904 0.00011 0.00091 0.00035 0.00125 -0.02779 D3 -0.04627 -0.00016 0.00065 -0.00027 0.00038 -0.04589 D4 2.42943 -0.00019 0.00084 -0.00030 0.00054 2.42997 D5 2.54736 -0.00011 -0.00044 -0.00016 -0.00060 2.54676 D6 0.06683 -0.00009 -0.00070 -0.00016 -0.00086 0.06598 D7 0.06380 0.00014 -0.00047 0.00031 -0.00016 0.06363 D8 -2.41673 0.00016 -0.00073 0.00031 -0.00042 -2.41715 D9 -0.02232 -0.00000 -0.00013 -0.00005 -0.00018 -0.02250 D10 2.50317 -0.00002 -0.00034 -0.00007 -0.00041 2.50276 D11 -2.57286 0.00002 -0.00040 -0.00013 -0.00054 -2.57339 D12 -0.04737 -0.00000 -0.00061 -0.00015 -0.00076 -0.04813 D13 0.73889 0.00001 0.00108 0.00020 0.00128 0.74016 D14 2.84488 0.00002 0.00098 0.00023 0.00121 2.84608 D15 -1.36560 0.00002 0.00107 0.00025 0.00132 -1.36428 D16 -0.52301 -0.00002 0.00154 0.00034 0.00188 -0.52114 D17 1.58298 -0.00002 0.00144 0.00036 0.00181 1.58478 D18 -2.62750 -0.00002 0.00153 0.00039 0.00192 -2.62558 D19 -3.07346 -0.00001 0.00122 0.00022 0.00144 -3.07202 D20 -0.96747 -0.00000 0.00113 0.00024 0.00137 -0.96610 D21 1.10523 -0.00000 0.00122 0.00027 0.00149 1.10672 D22 0.99142 0.00000 -0.00192 0.00021 -0.00171 0.98971 D23 -2.23110 0.00000 -0.00217 0.00035 -0.00182 -2.23291 D24 2.27338 0.00003 -0.00211 0.00022 -0.00190 2.27148 D25 -0.94913 0.00004 -0.00235 0.00035 -0.00200 -0.95113 D26 -1.48265 0.00001 -0.00219 0.00020 -0.00199 -1.48464 D27 1.57803 0.00002 -0.00244 0.00034 -0.00210 1.57593 D28 3.07193 0.00001 -0.00024 0.00011 -0.00013 3.07180 D29 -0.07169 0.00001 -0.00024 0.00011 -0.00013 -0.07182 D30 0.00990 0.00000 0.00002 -0.00003 -0.00001 0.00989 D31 -3.13372 0.00000 0.00001 -0.00003 -0.00001 -3.13373 D32 -3.07190 -0.00001 0.00023 -0.00012 0.00012 -3.07178 D33 0.06362 -0.00001 0.00033 -0.00010 0.00023 0.06386 D34 -0.00957 -0.00000 0.00001 0.00001 0.00002 -0.00955 D35 3.12595 -0.00000 0.00011 0.00003 0.00014 3.12609 D36 -0.00297 0.00000 -0.00004 0.00002 -0.00002 -0.00299 D37 3.13853 -0.00000 0.00000 0.00000 0.00001 3.13854 D38 3.14066 0.00000 -0.00004 0.00002 -0.00002 3.14064 D39 -0.00103 -0.00000 0.00001 -0.00000 0.00001 -0.00102 D40 -0.00448 -0.00000 0.00003 0.00000 0.00004 -0.00444 D41 3.14022 -0.00000 0.00003 -0.00001 0.00003 3.14024 D42 3.13721 -0.00000 -0.00001 0.00002 0.00001 3.13722 D43 -0.00128 0.00000 -0.00001 0.00001 -0.00000 -0.00128 D44 0.00481 -0.00000 -0.00000 -0.00002 -0.00002 0.00479 D45 -3.13523 0.00000 -0.00003 -0.00001 -0.00004 -3.13528 D46 -3.13989 -0.00000 -0.00000 -0.00001 -0.00001 -3.13989 D47 0.00326 0.00000 -0.00003 -0.00000 -0.00003 0.00323 D48 0.00229 0.00000 -0.00002 0.00001 -0.00001 0.00228 D49 -3.13323 0.00000 -0.00012 -0.00001 -0.00012 -3.13335 D50 -3.14085 0.00000 0.00001 0.00000 0.00001 -3.14084 D51 0.00682 0.00000 -0.00009 -0.00001 -0.00010 0.00672 Item Value Threshold Converged? Maximum Force 0.000918 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.005569 0.001800 NO RMS Displacement 0.001903 0.001200 NO Predicted change in Energy=-9.708182D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001726 -0.043425 0.110225 2 6 0 -0.023502 0.030756 1.606463 3 6 0 1.306567 -0.091529 0.850709 4 1 0 1.849384 0.846248 0.777359 5 6 0 2.204999 -1.286987 0.905485 6 6 0 2.687484 -1.872520 -0.267137 7 6 0 3.587228 -2.931010 -0.211876 8 6 0 4.021246 -3.418140 1.016663 9 6 0 3.553735 -2.836383 2.190181 10 6 0 2.653394 -1.777878 2.133653 11 1 0 2.299796 -1.325050 3.052315 12 1 0 3.890676 -3.205187 3.151825 13 1 0 4.721457 -4.243852 1.059209 14 1 0 3.949474 -3.375645 -1.131250 15 1 0 2.355349 -1.498749 -1.227748 16 1 0 -0.227138 1.027839 1.980990 17 6 0 -0.611520 -1.073874 2.451821 18 1 0 -0.334010 -2.063071 2.092400 19 1 0 -0.270456 -0.979352 3.485276 20 1 0 -1.701955 -1.006343 2.452519 21 17 0 -0.644430 -1.482839 -0.702290 22 17 0 -0.373277 1.446266 -0.808753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498235 0.000000 3 C 1.504082 1.534667 0.000000 4 H 2.159443 2.204573 1.086027 0.000000 5 C 2.654906 2.682170 1.496429 2.166464 0.000000 6 C 3.274117 3.805560 2.515639 3.030690 1.396669 7 C 4.617629 5.011566 3.793831 4.273917 2.421129 8 C 5.328662 5.348153 4.296902 4.791582 2.802308 9 C 4.976759 4.621454 3.791855 4.296818 2.422841 10 C 3.761949 3.273356 2.510710 3.061373 1.396578 11 H 3.949110 3.053918 2.712038 3.176922 2.149259 12 H 5.865055 5.308509 4.654849 5.120458 3.401035 13 H 6.391605 6.409867 5.380216 5.851269 3.885774 14 H 5.315726 5.906199 4.658169 5.086998 3.399114 15 H 3.076353 4.003883 2.720330 3.126574 2.148984 16 H 2.167528 1.084394 2.209699 2.407000 3.525680 17 C 2.629971 1.510167 2.684701 3.542138 3.220148 18 H 2.849281 2.171788 2.849609 3.867904 2.908203 19 H 3.512713 2.147381 3.196276 3.893501 3.588571 20 H 3.050300 2.146763 3.529007 4.341689 4.211456 21 Cl 1.773461 2.829641 2.855511 3.719290 3.277583 22 Cl 1.789343 2.821220 2.817890 2.795710 4.129987 6 7 8 9 10 6 C 0.000000 7 C 1.390322 0.000000 8 C 2.411640 1.391034 0.000000 9 C 2.778099 2.404153 1.390738 0.000000 10 C 2.402897 2.775476 2.410217 1.390770 0.000000 11 H 3.386560 3.858955 3.389439 2.144706 1.083524 12 H 3.861732 3.388471 2.149724 1.083654 2.145868 13 H 3.394032 2.150740 1.083469 2.150265 3.392984 14 H 2.144457 1.083591 2.149531 3.388113 3.859051 15 H 1.082955 2.144969 3.390672 3.861040 3.386114 16 H 4.686276 5.918660 6.224582 5.410265 4.024030 17 C 4.349023 5.307893 5.386816 4.530369 3.355073 18 H 3.838380 4.630240 4.686329 3.965115 3.001270 19 H 4.860840 5.688553 5.519098 4.444127 3.318648 20 H 5.235835 6.227263 6.374439 5.571368 4.434637 21 Cl 3.382730 4.499404 5.335609 5.274756 4.359503 22 Cl 4.547081 5.933162 6.804882 6.538815 5.311647 11 12 13 14 15 11 H 0.000000 12 H 2.464897 0.000000 13 H 4.284427 2.479528 0.000000 14 H 4.942529 4.286868 2.479486 0.000000 15 H 4.283947 4.944676 4.285350 2.464403 0.000000 16 H 3.615138 6.020445 7.288963 6.820616 4.832069 17 C 2.983194 5.030136 6.358362 6.240129 4.745742 18 H 2.898802 4.502753 5.601878 5.519331 4.309815 19 H 2.629289 4.730809 6.439095 6.697936 5.420076 20 H 4.058983 6.049915 7.326868 7.098989 5.499868 21 Cl 4.773932 6.195795 6.286399 4.987051 3.045495 22 Cl 5.452831 7.450066 7.862762 6.483903 4.036591 16 17 18 19 20 16 H 0.000000 17 C 2.187836 0.000000 18 H 3.094763 1.088442 0.000000 19 H 2.508698 1.092377 1.765953 0.000000 20 H 2.556427 1.092525 1.765682 1.765363 0.000000 21 Cl 3.698328 3.180685 2.871119 4.234273 3.361283 22 Cl 2.824731 4.127858 4.553425 4.932837 4.291453 21 22 21 Cl 0.000000 22 Cl 2.943555 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 -1.548743 -0.020761 -0.077970 2 6 0 -1.221148 1.431152 -0.249254 3 6 0 -0.343070 0.351656 -0.896456 4 1 0 -0.521680 0.230572 -1.960831 5 6 0 1.070834 0.061089 -0.501809 6 6 0 1.483526 -1.245931 -0.233356 7 6 0 2.815606 -1.523425 0.052224 8 6 0 3.756351 -0.498903 0.070320 9 6 0 3.357441 0.804784 -0.204315 10 6 0 2.024575 1.081214 -0.489436 11 1 0 1.723178 2.098357 -0.709901 12 1 0 4.084149 1.608628 -0.198334 13 1 0 4.794087 -0.715485 0.294154 14 1 0 3.118362 -2.542695 0.261023 15 1 0 0.757695 -2.049545 -0.246265 16 1 0 -1.880732 1.937849 -0.945040 17 6 0 -0.774849 2.290695 0.909454 18 1 0 -0.060547 1.780339 1.552894 19 1 0 -0.306931 3.206345 0.540771 20 1 0 -1.635772 2.577258 1.517980 21 17 0 -1.371763 -0.773641 1.517967 22 17 0 -2.969116 -0.668773 -0.952253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2991697 0.4480843 0.4154336 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 862.0366353916 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= 2.08D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273128/Gau-205725.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001012 0.000057 0.000146 Ang= -0.12 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) = -1307.61338900 A.U. after 9 cycles NFock= 9 Conv=0.86D-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 0.000392993 0.000784354 0.000484589 2 6 0.000024232 -0.000095261 -0.000137006 3 6 -0.000113255 -0.000135186 -0.000059047 4 1 -0.000005107 0.000033709 0.000011697 5 6 0.000067485 0.000062363 0.000142815 6 6 0.000063207 -0.000039458 -0.000035865 7 6 -0.000061145 0.000073330 -0.000070945 8 6 0.000002509 -0.000003227 0.000102308 9 6 0.000053208 -0.000079160 -0.000022781 10 6 -0.000069226 0.000026424 -0.000065104 11 1 0.000017780 -0.000004066 -0.000003023 12 1 -0.000000574 0.000000203 -0.000001717 13 1 0.000002161 -0.000001547 -0.000009928 14 1 0.000004760 -0.000006706 0.000003297 15 1 0.000008666 0.000004295 -0.000007349 16 1 0.000008605 0.000006613 0.000018625 17 6 -0.000020748 0.000047466 0.000054320 18 1 -0.000012678 -0.000005928 0.000008306 19 1 -0.000003976 -0.000015813 -0.000004931 20 1 -0.000002924 0.000010780 0.000001737 21 17 -0.000264349 -0.000222528 -0.000368775 22 17 -0.000091624 -0.000440658 -0.000041225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784354 RMS 0.000156456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000629055 RMS 0.000079133 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= -1.54D-06 DEPred=-9.71D-07 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-03 DXNew= 2.8783D+00 2.2386D-02 Trust test= 1.59D+00 RLast= 7.46D-03 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00291 0.00557 0.01899 0.02059 0.02744 Eigenvalues --- 0.02784 0.02819 0.02837 0.02843 0.02857 Eigenvalues --- 0.02861 0.02863 0.02869 0.02931 0.03493 Eigenvalues --- 0.04233 0.05420 0.05686 0.06841 0.07953 Eigenvalues --- 0.09524 0.09978 0.13380 0.14838 0.15885 Eigenvalues --- 0.15922 0.16001 0.16001 0.16004 0.16011 Eigenvalues --- 0.16147 0.16421 0.18433 0.21281 0.22017 Eigenvalues --- 0.22348 0.23703 0.26028 0.27094 0.28766 Eigenvalues --- 0.29854 0.31142 0.32175 0.32275 0.32404 Eigenvalues --- 0.33202 0.33252 0.33273 0.33323 0.33540 Eigenvalues --- 0.33916 0.34360 0.34449 0.36015 0.50417 Eigenvalues --- 0.50711 0.55390 0.56619 0.56953 0.60571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.40798619D-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: 2.02772 -2.00000 0.97228 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00111273 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83125 -0.00004 -0.00019 -0.00010 -0.00029 2.83096 R2 2.84230 -0.00002 -0.00019 -0.00013 -0.00031 2.84199 R3 3.35136 0.00063 0.00001 0.00215 0.00216 3.35352 R4 3.38137 -0.00014 0.00053 -0.00158 -0.00105 3.38032 R5 2.90010 -0.00003 0.00000 -0.00002 -0.00002 2.90008 R6 2.04921 0.00001 0.00001 0.00000 0.00002 2.04922 R7 2.85380 0.00002 0.00004 0.00009 0.00013 2.85393 R8 2.05229 0.00003 0.00003 0.00001 0.00005 2.05234 R9 2.82784 0.00003 0.00001 0.00006 0.00007 2.82791 R10 2.63932 0.00006 0.00007 0.00002 0.00008 2.63940 R11 2.63915 -0.00004 -0.00006 -0.00006 -0.00012 2.63903 R12 2.62733 -0.00006 -0.00006 -0.00004 -0.00011 2.62722 R13 2.04649 0.00001 0.00002 -0.00000 0.00002 2.04651 R14 2.62867 0.00006 0.00008 0.00001 0.00009 2.62876 R15 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R16 2.62811 -0.00005 -0.00005 -0.00004 -0.00009 2.62802 R17 2.04746 0.00000 0.00000 0.00000 0.00001 2.04746 R18 2.62817 0.00007 0.00008 0.00001 0.00009 2.62827 R19 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R20 2.04756 -0.00001 -0.00001 0.00000 -0.00001 2.04756 R21 2.05686 -0.00000 -0.00000 -0.00002 -0.00002 2.05684 R22 2.06429 -0.00001 -0.00001 -0.00000 -0.00001 2.06428 R23 2.06457 0.00000 0.00000 -0.00000 0.00000 2.06457 R24 5.56251 -0.00022 -0.00105 -0.00113 -0.00218 5.56033 A1 2.08571 0.00010 0.00022 0.00005 0.00027 2.08598 A2 2.05857 0.00014 0.00035 0.00062 0.00097 2.05955 A3 2.11160 0.00012 0.00018 0.00013 0.00031 2.11191 A4 2.04889 0.00017 0.00048 0.00054 0.00102 2.04991 A5 1.97488 -0.00002 0.00005 0.00021 0.00027 1.97515 A6 2.12760 0.00004 0.00006 -0.00039 -0.00033 2.12727 A7 1.98898 -0.00001 -0.00009 0.00026 0.00016 1.98914 A8 2.15897 0.00003 0.00026 -0.00021 0.00006 2.15903 A9 1.98899 -0.00004 -0.00016 0.00009 -0.00007 1.98892 A10 1.95399 -0.00003 -0.00000 -0.00003 -0.00003 1.95396 A11 2.17220 0.00005 -0.00005 0.00002 -0.00003 2.17217 A12 1.97974 -0.00003 -0.00025 0.00031 0.00006 1.97980 A13 2.17241 0.00005 0.00035 -0.00018 0.00017 2.17258 A14 1.97383 -0.00002 -0.00003 -0.00006 -0.00009 1.97374 A15 2.10783 -0.00007 -0.00024 -0.00009 -0.00033 2.10750 A16 2.10105 0.00009 0.00025 0.00008 0.00033 2.10139 A17 2.07153 -0.00002 0.00000 0.00001 0.00001 2.07154 A18 2.10524 0.00001 0.00001 -0.00000 0.00000 2.10524 A19 2.08759 0.00000 -0.00001 -0.00002 -0.00003 2.08756 A20 2.09035 -0.00001 0.00000 0.00002 0.00003 2.09038 A21 2.09859 0.00000 -0.00001 -0.00000 -0.00001 2.09859 A22 2.08865 0.00001 0.00004 0.00001 0.00005 2.08870 A23 2.09594 -0.00001 -0.00003 -0.00001 -0.00004 2.09590 A24 2.08732 -0.00000 0.00000 0.00000 0.00001 2.08733 A25 2.09810 -0.00001 -0.00004 -0.00000 -0.00004 2.09806 A26 2.09776 0.00001 0.00003 0.00000 0.00004 2.09779 A27 2.09635 -0.00001 -0.00001 -0.00000 -0.00001 2.09635 A28 2.09661 0.00000 0.00002 0.00001 0.00002 2.09663 A29 2.09022 0.00000 -0.00001 -0.00001 -0.00002 2.09020 A30 2.10728 0.00001 0.00000 -0.00000 -0.00000 2.10727 A31 2.08740 0.00000 0.00004 0.00002 0.00006 2.08746 A32 2.08849 -0.00002 -0.00004 -0.00001 -0.00005 2.08844 A33 1.96129 0.00002 0.00005 -0.00006 -0.00001 1.96128 A34 1.92274 0.00002 0.00008 0.00003 0.00011 1.92285 A35 1.92173 -0.00002 -0.00010 -0.00002 -0.00012 1.92161 A36 1.88750 -0.00002 -0.00001 0.00004 0.00003 1.88753 A37 1.88689 -0.00000 -0.00001 -0.00002 -0.00003 1.88686 A38 1.88144 -0.00000 -0.00001 0.00004 0.00003 1.88147 D1 -2.50365 0.00011 0.00002 0.00035 0.00037 -2.50328 D2 -0.02779 0.00007 -0.00012 0.00028 0.00016 -0.02763 D3 -0.04589 -0.00014 -0.00061 -0.00022 -0.00083 -0.04672 D4 2.42997 -0.00017 -0.00075 -0.00029 -0.00104 2.42893 D5 2.54676 -0.00006 0.00007 -0.00041 -0.00034 2.54642 D6 0.06598 -0.00005 0.00020 -0.00027 -0.00007 0.06591 D7 0.06363 0.00013 0.00056 0.00017 0.00073 0.06436 D8 -2.41715 0.00014 0.00070 0.00031 0.00100 -2.41615 D9 -0.02250 -0.00001 0.00001 -0.00032 -0.00031 -0.02281 D10 2.50276 -0.00002 0.00011 -0.00020 -0.00009 2.50267 D11 -2.57339 0.00003 0.00007 -0.00063 -0.00055 -2.57394 D12 -0.04813 0.00001 0.00017 -0.00051 -0.00033 -0.04846 D13 0.74016 0.00002 -0.00036 0.00133 0.00098 0.74114 D14 2.84608 0.00002 -0.00028 0.00136 0.00108 2.84717 D15 -1.36428 0.00002 -0.00030 0.00141 0.00111 -1.36317 D16 -0.52114 -0.00003 -0.00046 0.00165 0.00120 -0.51994 D17 1.58478 -0.00002 -0.00038 0.00168 0.00130 1.58609 D18 -2.62558 -0.00003 -0.00040 0.00173 0.00133 -2.62425 D19 -3.07202 -0.00001 -0.00042 0.00130 0.00088 -3.07114 D20 -0.96610 -0.00000 -0.00034 0.00133 0.00099 -0.96511 D21 1.10672 -0.00001 -0.00036 0.00138 0.00102 1.10774 D22 0.98971 0.00000 0.00122 -0.00009 0.00114 0.99084 D23 -2.23291 0.00001 0.00149 -0.00017 0.00132 -2.23160 D24 2.27148 0.00004 0.00132 -0.00019 0.00114 2.27262 D25 -0.95113 0.00004 0.00159 -0.00028 0.00132 -0.94982 D26 -1.48464 0.00002 0.00135 0.00004 0.00140 -1.48324 D27 1.57593 0.00002 0.00162 -0.00004 0.00158 1.57751 D28 3.07180 0.00001 0.00023 -0.00008 0.00015 3.07196 D29 -0.07182 0.00001 0.00024 -0.00015 0.00009 -0.07173 D30 0.00989 0.00000 -0.00004 0.00000 -0.00004 0.00985 D31 -3.13373 0.00000 -0.00003 -0.00007 -0.00011 -3.13384 D32 -3.07178 -0.00001 -0.00024 0.00008 -0.00016 -3.07194 D33 0.06386 -0.00001 -0.00028 0.00012 -0.00016 0.06370 D34 -0.00955 -0.00001 0.00001 -0.00001 -0.00000 -0.00955 D35 3.12609 -0.00001 -0.00003 0.00003 -0.00000 3.12609 D36 -0.00299 0.00000 0.00004 -0.00000 0.00004 -0.00295 D37 3.13854 -0.00000 -0.00000 -0.00001 -0.00001 3.13853 D38 3.14064 0.00000 0.00004 0.00007 0.00011 3.14074 D39 -0.00102 -0.00000 -0.00001 0.00006 0.00005 -0.00097 D40 -0.00444 -0.00000 -0.00001 0.00001 -0.00000 -0.00444 D41 3.14024 -0.00000 -0.00002 0.00001 -0.00001 3.14023 D42 3.13722 -0.00000 0.00003 0.00002 0.00005 3.13727 D43 -0.00128 0.00000 0.00002 0.00002 0.00004 -0.00124 D44 0.00479 -0.00000 -0.00002 -0.00002 -0.00004 0.00475 D45 -3.13528 0.00000 0.00001 -0.00002 -0.00001 -3.13529 D46 -3.13989 -0.00000 -0.00001 -0.00002 -0.00003 -3.13993 D47 0.00323 0.00000 0.00002 -0.00002 -0.00001 0.00322 D48 0.00228 0.00000 0.00002 0.00002 0.00004 0.00232 D49 -3.13335 0.00000 0.00006 -0.00002 0.00004 -3.13331 D50 -3.14084 0.00000 -0.00000 0.00002 0.00001 -3.14082 D51 0.00672 0.00000 0.00003 -0.00002 0.00001 0.00673 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.004721 0.001800 NO RMS Displacement 0.001113 0.001200 YES Predicted change in Energy=-9.483181D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001683 -0.043748 0.110691 2 6 0 -0.023182 0.031267 1.606737 3 6 0 1.306689 -0.091486 0.850728 4 1 0 1.849538 0.846240 0.776612 5 6 0 2.205200 -1.286923 0.905666 6 6 0 2.688225 -1.871747 -0.267140 7 6 0 3.587861 -2.930268 -0.212137 8 6 0 4.021252 -3.418242 1.016339 9 6 0 3.553195 -2.837262 2.189968 10 6 0 2.652932 -1.778615 2.133681 11 1 0 2.298952 -1.326392 3.052490 12 1 0 3.889616 -3.206708 3.151549 13 1 0 4.721403 -4.244020 1.058650 14 1 0 3.950541 -3.374374 -1.131598 15 1 0 2.356487 -1.497366 -1.227664 16 1 0 -0.226743 1.028466 1.981017 17 6 0 -0.611409 -1.073079 2.452447 18 1 0 -0.333292 -2.062397 2.093854 19 1 0 -0.271239 -0.977798 3.486121 20 1 0 -1.701867 -1.005919 2.452162 21 17 0 -0.645341 -1.484124 -0.701863 22 17 0 -0.374358 1.443767 -0.810268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498080 0.000000 3 C 1.503918 1.534658 0.000000 4 H 2.159294 2.204625 1.086052 0.000000 5 C 2.654769 2.682315 1.496466 2.166456 0.000000 6 C 3.274132 3.805865 2.515473 3.029896 1.396713 7 C 4.617471 5.011848 3.793694 4.273336 2.421119 8 C 5.328359 5.348376 4.296928 4.791619 2.802287 9 C 4.976371 4.621590 3.792050 4.297465 2.422824 10 C 3.761546 3.273367 2.510925 3.062179 1.396512 11 H 3.948706 3.053809 2.712441 3.178352 2.149233 12 H 5.864583 5.308570 4.655094 5.121389 3.401003 13 H 6.391279 6.410114 5.380246 5.851316 3.885757 14 H 5.315677 5.906551 4.657996 5.086164 3.399134 15 H 3.076551 4.004170 2.719979 3.125157 2.149016 16 H 2.167583 1.084403 2.209810 2.407227 3.525869 17 C 2.629660 1.510237 2.684796 3.542382 3.220488 18 H 2.849183 2.171838 2.849454 3.867821 2.908108 19 H 3.512640 2.147517 3.196984 3.894387 3.589855 20 H 3.049408 2.146738 3.528766 4.341710 4.211388 21 Cl 1.774605 2.830747 2.856641 3.720337 3.278509 22 Cl 1.788786 2.821417 2.818125 2.796595 4.129796 6 7 8 9 10 6 C 0.000000 7 C 1.390265 0.000000 8 C 2.411623 1.391079 0.000000 9 C 2.778088 2.404155 1.390690 0.000000 10 C 2.402886 2.775475 2.410213 1.390818 0.000000 11 H 3.386575 3.858950 3.389405 2.144714 1.083521 12 H 3.861721 3.388489 2.149696 1.083654 2.145901 13 H 3.393996 2.150759 1.083472 2.150246 3.393005 14 H 2.144439 1.083594 2.149548 3.388092 3.859052 15 H 1.082967 2.144943 3.390686 3.861041 3.386092 16 H 4.686415 5.918843 6.224892 5.410679 4.024368 17 C 4.349897 5.308768 5.387368 4.530470 3.354894 18 H 3.839297 4.631008 4.686300 3.964144 2.999942 19 H 4.862565 5.690510 5.520966 4.445663 3.319816 20 H 5.236141 6.227587 6.374558 5.571198 4.434272 21 Cl 3.384065 4.500129 5.335740 5.274597 4.359545 22 Cl 4.546102 5.932042 6.804191 6.538677 5.311786 11 12 13 14 15 11 H 0.000000 12 H 2.464876 0.000000 13 H 4.284416 2.479538 0.000000 14 H 4.942527 4.286860 2.479455 0.000000 15 H 4.283954 4.944677 4.285343 2.464426 0.000000 16 H 3.615598 6.020902 7.289309 6.820783 4.832033 17 C 2.982351 5.029944 6.358963 6.241212 4.746751 18 H 2.896445 4.501235 5.601880 5.520511 4.311224 19 H 2.629722 4.732092 6.441063 6.700025 5.421685 20 H 4.058282 6.049570 7.327044 7.099482 5.500262 21 Cl 4.773773 6.195313 6.286364 4.987970 3.047559 22 Cl 5.453556 7.450127 7.861969 6.482476 4.035096 16 17 18 19 20 16 H 0.000000 17 C 2.187854 0.000000 18 H 3.094757 1.088434 0.000000 19 H 2.508468 1.092372 1.765960 0.000000 20 H 2.556696 1.092525 1.765653 1.765378 0.000000 21 Cl 3.699484 3.181160 2.871899 4.235037 3.360477 22 Cl 2.825870 4.127471 4.552889 4.932907 4.290303 21 22 21 Cl 0.000000 22 Cl 2.942402 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 -1.548471 -0.020172 -0.078925 2 6 0 -1.221084 1.431522 -0.251104 3 6 0 -0.342762 0.351651 -0.897328 4 1 0 -0.521137 0.229678 -1.961665 5 6 0 1.071073 0.061202 -0.502207 6 6 0 1.483529 -1.246050 -0.234294 7 6 0 2.815360 -1.523798 0.051916 8 6 0 3.756177 -0.499303 0.071261 9 6 0 3.357523 0.804540 -0.202763 10 6 0 2.024809 1.081225 -0.488584 11 1 0 1.723663 2.098536 -0.708601 12 1 0 4.084251 1.608359 -0.195803 13 1 0 4.793754 -0.716126 0.295608 14 1 0 3.117971 -2.543200 0.260293 15 1 0 0.757612 -2.049588 -0.248086 16 1 0 -1.880469 1.937911 -0.947317 17 6 0 -0.775396 2.291623 0.907518 18 1 0 -0.060608 1.781947 1.550943 19 1 0 -0.308371 3.207708 0.538800 20 1 0 -1.636572 2.577342 1.516083 21 17 0 -1.372254 -0.772723 1.518522 22 17 0 -2.968607 -0.670053 -0.951062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2989551 0.4481303 0.4154211 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 862.0149090588 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= 2.08D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273128/Gau-205725.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000243 0.000053 -0.000007 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) = -1307.61339130 A.U. after 9 cycles NFock= 9 Conv=0.80D-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 0.000181832 0.000450365 0.000202766 2 6 -0.000022779 -0.000159941 -0.000096383 3 6 -0.000049282 -0.000154555 -0.000047114 4 1 -0.000016454 0.000032655 0.000013808 5 6 0.000046745 0.000061187 0.000085375 6 6 0.000039378 -0.000020677 -0.000027115 7 6 -0.000036378 0.000045017 -0.000053501 8 6 0.000006027 -0.000007648 0.000067913 9 6 0.000036969 -0.000053707 -0.000010853 10 6 -0.000052670 0.000016748 -0.000033257 11 1 0.000014612 -0.000002269 -0.000003753 12 1 -0.000001232 0.000000645 -0.000002416 13 1 0.000000150 -0.000000536 -0.000007529 14 1 0.000002718 -0.000003671 0.000003124 15 1 0.000007756 0.000002673 -0.000003119 16 1 0.000008135 0.000012622 -0.000002226 17 6 -0.000011313 0.000063533 0.000053977 18 1 -0.000012910 -0.000006723 0.000001864 19 1 0.000001311 -0.000011482 -0.000004678 20 1 -0.000001250 0.000011237 0.000006779 21 17 -0.000083363 -0.000045839 -0.000110470 22 17 -0.000058003 -0.000229633 -0.000033192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450365 RMS 0.000083896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218440 RMS 0.000037209 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= -2.30D-06 DEPred=-9.48D-07 R= 2.43D+00 TightC=F SS= 1.41D+00 RLast= 6.27D-03 DXNew= 2.8783D+00 1.8800D-02 Trust test= 2.43D+00 RLast= 6.27D-03 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00281 0.00571 0.01899 0.02055 0.02745 Eigenvalues --- 0.02807 0.02820 0.02839 0.02846 0.02858 Eigenvalues --- 0.02861 0.02866 0.02871 0.03088 0.03797 Eigenvalues --- 0.04273 0.05389 0.05693 0.06352 0.06951 Eigenvalues --- 0.09567 0.10057 0.12706 0.14862 0.15558 Eigenvalues --- 0.15903 0.16001 0.16001 0.16005 0.16017 Eigenvalues --- 0.16147 0.16272 0.16544 0.18748 0.21913 Eigenvalues --- 0.22046 0.22654 0.23814 0.26134 0.29275 Eigenvalues --- 0.29855 0.31325 0.32141 0.32193 0.32344 Eigenvalues --- 0.32887 0.33253 0.33268 0.33331 0.33407 Eigenvalues --- 0.33739 0.34409 0.34571 0.35291 0.50421 Eigenvalues --- 0.50713 0.54639 0.56621 0.56752 0.59792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.79120351D-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: 1.76921 -2.00000 1.23079 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00417047 RMS(Int)= 0.00000475 Iteration 2 RMS(Cart)= 0.00000685 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 2.83096 -0.00004 -0.00012 -0.00019 -0.00031 2.83065 R2 2.84199 -0.00003 -0.00003 -0.00018 -0.00022 2.84178 R3 3.35352 0.00022 -0.00026 0.00173 0.00147 3.35499 R4 3.38032 -0.00006 0.00024 -0.00123 -0.00099 3.37933 R5 2.90008 0.00002 -0.00006 0.00001 -0.00005 2.90003 R6 2.04922 0.00001 0.00003 0.00003 0.00006 2.04928 R7 2.85393 -0.00000 0.00001 0.00003 0.00004 2.85397 R8 2.05234 0.00002 0.00005 0.00004 0.00009 2.05243 R9 2.82791 0.00001 -0.00003 0.00000 -0.00002 2.82789 R10 2.63940 0.00004 0.00015 0.00006 0.00021 2.63961 R11 2.63903 -0.00002 -0.00012 -0.00008 -0.00020 2.63882 R12 2.62722 -0.00003 -0.00011 -0.00007 -0.00019 2.62703 R13 2.04651 0.00000 0.00003 0.00002 0.00005 2.04656 R14 2.62876 0.00005 0.00014 0.00007 0.00021 2.62897 R15 2.04770 -0.00000 -0.00000 0.00000 -0.00000 2.04769 R16 2.62802 -0.00003 -0.00009 -0.00006 -0.00015 2.62787 R17 2.04746 0.00000 -0.00000 0.00000 0.00000 2.04747 R18 2.62827 0.00005 0.00015 0.00007 0.00022 2.62849 R19 2.04781 -0.00000 -0.00001 -0.00000 -0.00001 2.04780 R20 2.04756 -0.00001 -0.00004 -0.00001 -0.00005 2.04751 R21 2.05684 0.00000 0.00000 -0.00001 -0.00000 2.05684 R22 2.06428 -0.00001 -0.00001 -0.00000 -0.00002 2.06427 R23 2.06457 0.00000 0.00001 -0.00000 0.00001 2.06458 R24 5.56033 -0.00012 -0.00051 -0.00145 -0.00196 5.55837 A1 2.08598 0.00001 -0.00014 -0.00013 -0.00028 2.08570 A2 2.05955 0.00008 0.00044 0.00087 0.00131 2.06085 A3 2.11191 0.00001 -0.00047 -0.00017 -0.00064 2.11127 A4 2.04991 0.00010 0.00060 0.00099 0.00159 2.05150 A5 1.97515 -0.00004 -0.00012 -0.00007 -0.00019 1.97495 A6 2.12727 0.00008 0.00034 0.00017 0.00051 2.12778 A7 1.98914 -0.00000 -0.00052 -0.00006 -0.00058 1.98856 A8 2.15903 0.00003 0.00083 0.00022 0.00105 2.16008 A9 1.98892 -0.00004 -0.00036 -0.00015 -0.00050 1.98842 A10 1.95396 -0.00005 -0.00008 -0.00010 -0.00018 1.95379 A11 2.17217 0.00006 -0.00022 0.00004 -0.00017 2.17200 A12 1.97980 -0.00002 -0.00043 -0.00017 -0.00060 1.97920 A13 2.17258 0.00003 0.00074 0.00029 0.00103 2.17360 A14 1.97374 -0.00002 -0.00003 -0.00003 -0.00007 1.97368 A15 2.10750 -0.00005 -0.00057 -0.00024 -0.00080 2.10669 A16 2.10139 0.00006 0.00060 0.00024 0.00084 2.10222 A17 2.07154 -0.00001 -0.00001 0.00001 -0.00000 2.07154 A18 2.10524 0.00001 0.00004 0.00000 0.00004 2.10529 A19 2.08756 0.00000 -0.00006 -0.00002 -0.00008 2.08748 A20 2.09038 -0.00001 0.00002 0.00001 0.00003 2.09041 A21 2.09859 0.00000 -0.00003 -0.00001 -0.00004 2.09855 A22 2.08870 0.00001 0.00008 0.00004 0.00011 2.08881 A23 2.09590 -0.00001 -0.00004 -0.00003 -0.00007 2.09582 A24 2.08733 -0.00000 0.00000 0.00000 0.00000 2.08734 A25 2.09806 -0.00001 -0.00005 -0.00003 -0.00008 2.09798 A26 2.09779 0.00001 0.00005 0.00003 0.00008 2.09787 A27 2.09635 -0.00000 0.00002 -0.00000 0.00001 2.09636 A28 2.09663 0.00000 0.00002 0.00002 0.00004 2.09668 A29 2.09020 0.00000 -0.00004 -0.00002 -0.00005 2.09015 A30 2.10727 0.00001 -0.00001 -0.00001 -0.00002 2.10725 A31 2.08746 0.00000 0.00009 0.00004 0.00014 2.08760 A32 2.08844 -0.00001 -0.00008 -0.00004 -0.00012 2.08832 A33 1.96128 0.00002 0.00013 0.00002 0.00015 1.96143 A34 1.92285 0.00001 0.00004 0.00007 0.00012 1.92296 A35 1.92161 -0.00001 -0.00014 -0.00011 -0.00025 1.92136 A36 1.88753 -0.00001 0.00004 0.00002 0.00006 1.88759 A37 1.88686 -0.00000 -0.00003 -0.00001 -0.00005 1.88681 A38 1.88147 -0.00000 -0.00005 0.00001 -0.00004 1.88143 D1 -2.50328 0.00003 -0.00107 -0.00018 -0.00124 -2.50452 D2 -0.02763 0.00001 -0.00142 -0.00032 -0.00174 -0.02937 D3 -0.04672 -0.00008 -0.00111 -0.00092 -0.00203 -0.04875 D4 2.42893 -0.00010 -0.00146 -0.00106 -0.00252 2.42641 D5 2.54642 -0.00001 0.00048 0.00023 0.00071 2.54713 D6 0.06591 -0.00000 0.00100 0.00039 0.00139 0.06730 D7 0.06436 0.00007 0.00076 0.00084 0.00161 0.06597 D8 -2.41615 0.00008 0.00129 0.00100 0.00229 -2.41386 D9 -0.02281 -0.00000 -0.00001 0.00003 0.00002 -0.02279 D10 2.50267 -0.00001 0.00043 0.00014 0.00057 2.50324 D11 -2.57394 0.00003 0.00023 0.00007 0.00031 -2.57364 D12 -0.04846 0.00002 0.00067 0.00018 0.00085 -0.04761 D13 0.74114 0.00001 -0.00082 -0.00020 -0.00102 0.74012 D14 2.84717 0.00002 -0.00065 -0.00011 -0.00076 2.84641 D15 -1.36317 0.00001 -0.00078 -0.00012 -0.00089 -1.36406 D16 -0.51994 -0.00003 -0.00139 -0.00033 -0.00171 -0.52165 D17 1.58609 -0.00002 -0.00122 -0.00024 -0.00146 1.58463 D18 -2.62425 -0.00003 -0.00134 -0.00025 -0.00159 -2.62583 D19 -3.07114 -0.00001 -0.00110 -0.00031 -0.00141 -3.07254 D20 -0.96511 -0.00000 -0.00093 -0.00022 -0.00115 -0.96626 D21 1.10774 -0.00001 -0.00105 -0.00023 -0.00128 1.10646 D22 0.99084 -0.00000 0.00298 0.00103 0.00401 0.99485 D23 -2.23160 0.00000 0.00325 0.00122 0.00447 -2.22712 D24 2.27262 0.00003 0.00321 0.00115 0.00435 2.27697 D25 -0.94982 0.00003 0.00348 0.00134 0.00481 -0.94500 D26 -1.48324 0.00002 0.00353 0.00121 0.00473 -1.47851 D27 1.57751 0.00002 0.00380 0.00140 0.00519 1.58270 D28 3.07196 0.00001 0.00027 0.00015 0.00042 3.07238 D29 -0.07173 0.00001 0.00023 0.00010 0.00033 -0.07140 D30 0.00985 0.00000 -0.00002 -0.00005 -0.00007 0.00978 D31 -3.13384 0.00000 -0.00007 -0.00009 -0.00016 -3.13400 D32 -3.07194 -0.00000 -0.00027 -0.00016 -0.00043 -3.07237 D33 0.06370 -0.00001 -0.00041 -0.00020 -0.00061 0.06309 D34 -0.00955 -0.00000 -0.00003 0.00001 -0.00002 -0.00956 D35 3.12609 -0.00001 -0.00017 -0.00002 -0.00019 3.12589 D36 -0.00295 0.00000 0.00006 0.00005 0.00011 -0.00284 D37 3.13853 -0.00000 -0.00002 -0.00000 -0.00002 3.13851 D38 3.14074 0.00000 0.00011 0.00009 0.00020 3.14094 D39 -0.00097 -0.00000 0.00003 0.00004 0.00008 -0.00089 D40 -0.00444 -0.00000 -0.00005 -0.00001 -0.00006 -0.00450 D41 3.14023 -0.00000 -0.00004 -0.00002 -0.00006 3.14017 D42 3.13727 -0.00000 0.00003 0.00004 0.00007 3.13734 D43 -0.00124 0.00000 0.00004 0.00003 0.00006 -0.00118 D44 0.00475 0.00000 -0.00000 -0.00003 -0.00003 0.00472 D45 -3.13529 0.00000 0.00004 -0.00001 0.00004 -3.13525 D46 -3.13993 -0.00000 -0.00001 -0.00001 -0.00002 -3.13995 D47 0.00322 0.00000 0.00003 0.00001 0.00004 0.00326 D48 0.00232 0.00000 0.00004 0.00002 0.00007 0.00239 D49 -3.13331 0.00000 0.00018 0.00006 0.00024 -3.13307 D50 -3.14082 0.00000 -0.00000 0.00001 0.00000 -3.14082 D51 0.00673 0.00000 0.00014 0.00004 0.00018 0.00691 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.011963 0.001800 NO RMS Displacement 0.004170 0.001200 NO Predicted change in Energy=-5.847080D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002265 -0.046080 0.110928 2 6 0 -0.023005 0.031922 1.606669 3 6 0 1.306447 -0.092348 0.850224 4 1 0 1.848847 0.845551 0.774341 5 6 0 2.205586 -1.287280 0.905527 6 6 0 2.691520 -1.869140 -0.267682 7 6 0 3.591305 -2.927433 -0.213260 8 6 0 4.021980 -3.418385 1.015110 9 6 0 3.551041 -2.840492 2.189014 10 6 0 2.650569 -1.781838 2.133268 11 1 0 2.294574 -1.331958 3.052421 12 1 0 3.885306 -3.212190 3.150474 13 1 0 4.722256 -4.244083 1.056918 14 1 0 3.956258 -3.369243 -1.132926 15 1 0 2.361738 -1.492518 -1.228034 16 1 0 -0.225798 1.030088 1.978871 17 6 0 -0.611899 -1.069711 2.455482 18 1 0 -0.336054 -2.060296 2.098641 19 1 0 -0.270376 -0.972843 3.488552 20 1 0 -1.702237 -1.000567 2.456343 21 17 0 -0.645843 -1.489321 -0.698295 22 17 0 -0.377171 1.437437 -0.814548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497917 0.000000 3 C 1.503804 1.534631 0.000000 4 H 2.159106 2.204221 1.086099 0.000000 5 C 2.654538 2.683004 1.496453 2.166435 0.000000 6 C 3.274656 3.807344 2.514982 3.027451 1.396822 7 C 4.617471 5.013298 3.793320 4.271642 2.421157 8 C 5.327714 5.349435 4.296956 4.791829 2.802304 9 C 4.975255 4.622086 3.792473 4.299497 2.422820 10 C 3.760352 3.273382 2.511423 3.064738 1.396405 11 H 3.947320 3.053120 2.713430 3.182746 2.149202 12 H 5.863131 5.308718 4.655650 5.124299 3.400960 13 H 6.390558 6.411235 5.380277 5.851556 3.885773 14 H 5.316060 5.908286 4.657513 5.083635 3.399223 15 H 3.077908 4.005803 2.719058 3.120758 2.149090 16 H 2.167329 1.084433 2.209408 2.406055 3.526172 17 C 2.629906 1.510257 2.685544 3.542561 3.223030 18 H 2.849470 2.171960 2.851171 3.869303 2.912217 19 H 3.512708 2.147610 3.197252 3.894176 3.591835 20 H 3.049905 2.146579 3.529400 4.341369 4.214062 21 Cl 1.775382 2.831072 2.856726 3.720721 3.277760 22 Cl 1.788263 2.821914 2.818914 2.798223 4.129573 6 7 8 9 10 6 C 0.000000 7 C 1.390165 0.000000 8 C 2.411605 1.391189 0.000000 9 C 2.778067 2.404184 1.390610 0.000000 10 C 2.402886 2.775529 2.410255 1.390936 0.000000 11 H 3.386623 3.858979 3.389357 2.144726 1.083497 12 H 3.861697 3.388544 2.149646 1.083650 2.145970 13 H 3.393937 2.150807 1.083472 2.150222 3.393091 14 H 2.144416 1.083593 2.149602 3.388077 3.859106 15 H 1.082994 2.144897 3.390732 3.861049 3.386072 16 H 4.686499 5.919264 6.225863 5.412029 4.025452 17 C 4.355145 5.314155 5.391083 4.531748 3.354795 18 H 3.847366 4.639069 4.691578 3.965650 2.999776 19 H 4.866772 5.695297 5.524755 4.447487 3.320119 20 H 5.242121 6.233873 6.378845 5.572586 4.434150 21 Cl 3.386396 4.500760 5.333443 5.270298 4.355416 22 Cl 4.544159 5.929792 6.802880 6.538571 5.312303 11 12 13 14 15 11 H 0.000000 12 H 2.464815 0.000000 13 H 4.284406 2.479570 0.000000 14 H 4.942555 4.286865 2.479418 0.000000 15 H 4.283992 4.944681 4.285343 2.464475 0.000000 16 H 3.617188 6.022521 7.290413 6.821070 4.831473 17 C 2.978708 5.029721 6.362848 6.247606 4.752850 18 H 2.891432 4.500344 5.607193 5.529947 4.320558 19 H 2.626432 4.732723 6.445171 6.705612 5.426258 20 H 4.054581 6.049276 7.331637 7.107183 5.507499 21 Cl 4.768510 6.189718 6.283786 4.990225 3.053879 22 Cl 5.455385 7.450446 7.860421 6.479518 4.032025 16 17 18 19 20 16 H 0.000000 17 C 2.187553 0.000000 18 H 3.094669 1.088432 0.000000 19 H 2.508557 1.092362 1.765990 0.000000 20 H 2.555663 1.092528 1.765625 1.765347 0.000000 21 Cl 3.700146 3.181750 2.871381 4.235259 3.362528 22 Cl 2.827019 4.127225 4.552197 4.933308 4.289335 21 22 21 Cl 0.000000 22 Cl 2.941363 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 -1.548106 -0.020408 -0.079639 2 6 0 -1.222305 1.430716 -0.258091 3 6 0 -0.342665 0.348984 -0.899327 4 1 0 -0.521046 0.222649 -1.963202 5 6 0 1.071194 0.060194 -0.503125 6 6 0 1.484097 -1.247110 -0.235583 7 6 0 2.815599 -1.524314 0.052200 8 6 0 3.755836 -0.499180 0.073676 9 6 0 3.356803 0.804561 -0.199867 10 6 0 2.024222 1.080703 -0.487405 11 1 0 1.722954 2.097991 -0.707243 12 1 0 4.083004 1.608835 -0.191294 13 1 0 4.793209 -0.715636 0.299326 14 1 0 3.118601 -2.543661 0.260274 15 1 0 0.758583 -2.051021 -0.250862 16 1 0 -1.881815 1.933014 -0.957190 17 6 0 -0.779137 2.297334 0.896660 18 1 0 -0.065215 1.791677 1.544202 19 1 0 -0.312171 3.211816 0.523937 20 1 0 -1.641697 2.585628 1.502048 21 17 0 -1.370310 -0.765871 1.521815 22 17 0 -2.967786 -0.677080 -0.946343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2983650 0.4483247 0.4154166 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 862.0012355213 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= 2.07D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273128/Gau-205725.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.001790 -0.000007 -0.000233 Ang= 0.21 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) = -1307.61339271 A.U. after 10 cycles NFock= 10 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 0.000004011 0.000097032 -0.000002555 2 6 -0.000039339 -0.000115596 -0.000014383 3 6 0.000015905 -0.000062315 -0.000013547 4 1 -0.000012299 0.000013235 0.000005296 5 6 0.000006882 0.000017736 -0.000000439 6 6 0.000004206 0.000002122 -0.000000537 7 6 -0.000001447 0.000003374 -0.000003803 8 6 -0.000000548 -0.000000346 0.000004573 9 6 0.000002365 -0.000002893 -0.000003880 10 6 -0.000008328 -0.000002678 0.000000704 11 1 0.000004223 -0.000000300 -0.000002330 12 1 -0.000000852 -0.000000316 -0.000001195 13 1 -0.000000598 -0.000000097 -0.000001740 14 1 0.000000146 0.000000618 0.000000084 15 1 0.000002081 0.000000446 0.000001801 16 1 0.000010189 0.000011773 -0.000014431 17 6 -0.000002868 0.000038410 0.000018682 18 1 -0.000005531 -0.000004481 -0.000004320 19 1 0.000004100 -0.000001560 -0.000001930 20 1 -0.000000712 0.000003401 0.000006497 21 17 0.000029274 0.000045881 0.000036568 22 17 -0.000010861 -0.000043444 -0.000009114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115596 RMS 0.000024191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046156 RMS 0.000011751 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= -1.41D-06 DEPred=-5.85D-07 R= 2.41D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 2.8783D+00 4.1037D-02 Trust test= 2.41D+00 RLast= 1.37D-02 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00295 0.00413 0.01903 0.02038 0.02612 Eigenvalues --- 0.02753 0.02811 0.02838 0.02846 0.02848 Eigenvalues --- 0.02860 0.02861 0.02867 0.02872 0.03335 Eigenvalues --- 0.04302 0.05409 0.05680 0.06487 0.06936 Eigenvalues --- 0.09436 0.10014 0.12419 0.14370 0.15667 Eigenvalues --- 0.15937 0.15987 0.16001 0.16002 0.16008 Eigenvalues --- 0.16029 0.16170 0.16490 0.18800 0.21924 Eigenvalues --- 0.22044 0.22683 0.23774 0.26164 0.29201 Eigenvalues --- 0.29815 0.31022 0.32175 0.32243 0.32363 Eigenvalues --- 0.33226 0.33255 0.33272 0.33340 0.33397 Eigenvalues --- 0.34015 0.34429 0.34518 0.39541 0.50413 Eigenvalues --- 0.50700 0.54624 0.56622 0.56711 0.59768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.74837114D-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: 1.50284 -0.74877 0.24593 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00177454 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000130 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 2.83065 -0.00002 -0.00008 -0.00001 -0.00009 2.83056 R2 2.84178 -0.00002 -0.00003 0.00000 -0.00003 2.84175 R3 3.35499 -0.00004 0.00021 -0.00018 0.00003 3.35502 R4 3.37933 -0.00001 -0.00024 0.00005 -0.00019 3.37913 R5 2.90003 0.00003 -0.00002 0.00005 0.00003 2.90006 R6 2.04928 0.00000 0.00003 0.00001 0.00003 2.04931 R7 2.85397 -0.00001 -0.00001 -0.00005 -0.00006 2.85391 R8 2.05243 0.00000 0.00003 0.00000 0.00003 2.05246 R9 2.82789 -0.00001 -0.00003 -0.00002 -0.00005 2.82784 R10 2.63961 0.00000 0.00008 -0.00003 0.00006 2.63967 R11 2.63882 -0.00000 -0.00007 0.00002 -0.00005 2.63877 R12 2.62703 -0.00000 -0.00007 0.00002 -0.00005 2.62698 R13 2.04656 -0.00000 0.00002 -0.00001 0.00001 2.04658 R14 2.62897 0.00000 0.00008 -0.00003 0.00006 2.62902 R15 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 R16 2.62787 -0.00000 -0.00005 0.00001 -0.00004 2.62783 R17 2.04747 -0.00000 -0.00000 0.00000 -0.00000 2.04746 R18 2.62849 0.00000 0.00009 -0.00003 0.00006 2.62855 R19 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R20 2.04751 -0.00000 -0.00002 -0.00000 -0.00002 2.04749 R21 2.05684 0.00000 0.00000 0.00001 0.00001 2.05685 R22 2.06427 -0.00000 -0.00001 -0.00000 -0.00001 2.06426 R23 2.06458 0.00000 0.00000 0.00000 0.00001 2.06458 R24 5.55837 -0.00003 -0.00045 -0.00001 -0.00046 5.55791 A1 2.08570 -0.00003 -0.00021 -0.00004 -0.00024 2.08546 A2 2.06085 0.00002 0.00042 0.00003 0.00045 2.06130 A3 2.11127 -0.00003 -0.00040 -0.00008 -0.00048 2.11079 A4 2.05150 0.00002 0.00055 -0.00001 0.00054 2.05203 A5 1.97495 -0.00003 -0.00016 -0.00006 -0.00023 1.97473 A6 2.12778 0.00005 0.00034 0.00011 0.00045 2.12823 A7 1.98856 -0.00001 -0.00033 -0.00017 -0.00050 1.98806 A8 2.16008 0.00002 0.00051 0.00007 0.00059 2.16067 A9 1.98842 -0.00001 -0.00023 0.00003 -0.00020 1.98821 A10 1.95379 -0.00003 -0.00008 -0.00000 -0.00008 1.95370 A11 2.17200 0.00003 -0.00008 0.00002 -0.00006 2.17194 A12 1.97920 -0.00000 -0.00032 -0.00005 -0.00037 1.97883 A13 2.17360 0.00000 0.00047 -0.00000 0.00047 2.17407 A14 1.97368 -0.00000 -0.00001 0.00003 0.00002 1.97370 A15 2.10669 -0.00000 -0.00032 0.00007 -0.00025 2.10645 A16 2.10222 0.00001 0.00034 -0.00007 0.00026 2.10249 A17 2.07154 -0.00000 -0.00000 -0.00000 -0.00001 2.07153 A18 2.10529 0.00000 0.00002 -0.00000 0.00002 2.10531 A19 2.08748 -0.00000 -0.00003 0.00001 -0.00003 2.08746 A20 2.09041 -0.00000 0.00001 -0.00000 0.00001 2.09042 A21 2.09855 -0.00000 -0.00002 0.00000 -0.00001 2.09853 A22 2.08881 0.00000 0.00004 -0.00001 0.00003 2.08885 A23 2.09582 -0.00000 -0.00003 0.00001 -0.00002 2.09581 A24 2.08734 -0.00000 0.00000 -0.00000 -0.00000 2.08733 A25 2.09798 -0.00000 -0.00003 0.00001 -0.00002 2.09795 A26 2.09787 0.00000 0.00003 -0.00001 0.00002 2.09789 A27 2.09636 0.00000 0.00001 0.00000 0.00001 2.09637 A28 2.09668 -0.00000 0.00001 -0.00001 0.00001 2.09668 A29 2.09015 -0.00000 -0.00002 0.00000 -0.00002 2.09013 A30 2.10725 -0.00000 -0.00001 -0.00000 -0.00001 2.10724 A31 2.08760 0.00000 0.00006 -0.00001 0.00004 2.08764 A32 2.08832 -0.00000 -0.00005 0.00001 -0.00004 2.08828 A33 1.96143 0.00000 0.00008 -0.00001 0.00007 1.96151 A34 1.92296 -0.00000 0.00003 -0.00003 -0.00000 1.92296 A35 1.92136 0.00000 -0.00009 0.00004 -0.00006 1.92130 A36 1.88759 0.00000 0.00002 0.00000 0.00003 1.88762 A37 1.88681 -0.00000 -0.00001 0.00000 -0.00001 1.88680 A38 1.88143 -0.00000 -0.00003 -0.00001 -0.00003 1.88140 D1 -2.50452 -0.00002 -0.00071 -0.00025 -0.00096 -2.50548 D2 -0.02937 -0.00002 -0.00091 -0.00012 -0.00103 -0.03040 D3 -0.04875 -0.00002 -0.00082 -0.00015 -0.00097 -0.04972 D4 2.42641 -0.00002 -0.00101 -0.00003 -0.00104 2.42537 D5 2.54713 0.00001 0.00044 0.00007 0.00051 2.54764 D6 0.06730 0.00001 0.00072 -0.00001 0.00071 0.06801 D7 0.06597 0.00002 0.00063 0.00011 0.00074 0.06671 D8 -2.41386 0.00001 0.00090 0.00003 0.00094 -2.41292 D9 -0.02279 0.00000 0.00009 0.00001 0.00010 -0.02269 D10 2.50324 0.00000 0.00031 -0.00002 0.00028 2.50352 D11 -2.57364 0.00001 0.00029 0.00013 0.00042 -2.57322 D12 -0.04761 0.00001 0.00051 0.00009 0.00060 -0.04701 D13 0.74012 0.00000 -0.00075 -0.00054 -0.00130 0.73883 D14 2.84641 0.00001 -0.00065 -0.00057 -0.00122 2.84519 D15 -1.36406 0.00000 -0.00072 -0.00057 -0.00129 -1.36535 D16 -0.52165 -0.00001 -0.00116 -0.00062 -0.00178 -0.52343 D17 1.58463 -0.00001 -0.00105 -0.00065 -0.00170 1.58293 D18 -2.62583 -0.00001 -0.00113 -0.00065 -0.00178 -2.62761 D19 -3.07254 -0.00000 -0.00092 -0.00045 -0.00137 -3.07392 D20 -0.96626 -0.00000 -0.00082 -0.00047 -0.00129 -0.96755 D21 1.10646 -0.00000 -0.00089 -0.00047 -0.00137 1.10510 D22 0.99485 -0.00000 0.00174 -0.00022 0.00152 0.99637 D23 -2.22712 -0.00000 0.00192 -0.00026 0.00166 -2.22546 D24 2.27697 0.00001 0.00191 -0.00023 0.00168 2.27866 D25 -0.94500 0.00001 0.00210 -0.00027 0.00182 -0.94318 D26 -1.47851 0.00001 0.00204 -0.00029 0.00175 -1.47676 D27 1.58270 0.00001 0.00222 -0.00033 0.00189 1.58459 D28 3.07238 0.00000 0.00018 -0.00003 0.00014 3.07253 D29 -0.07140 0.00000 0.00015 -0.00003 0.00012 -0.07128 D30 0.00978 0.00000 -0.00002 0.00002 -0.00001 0.00978 D31 -3.13400 0.00000 -0.00006 0.00002 -0.00003 -3.13403 D32 -3.07237 -0.00000 -0.00018 0.00003 -0.00015 -3.07252 D33 0.06309 -0.00000 -0.00027 0.00002 -0.00024 0.06285 D34 -0.00956 -0.00000 -0.00001 -0.00001 -0.00002 -0.00959 D35 3.12589 -0.00000 -0.00010 -0.00002 -0.00012 3.12578 D36 -0.00284 0.00000 0.00004 -0.00001 0.00004 -0.00280 D37 3.13851 -0.00000 -0.00001 0.00000 -0.00001 3.13850 D38 3.14094 0.00000 0.00007 -0.00001 0.00006 3.14101 D39 -0.00089 -0.00000 0.00002 -0.00000 0.00002 -0.00087 D40 -0.00450 -0.00000 -0.00003 -0.00001 -0.00004 -0.00453 D41 3.14017 -0.00000 -0.00003 0.00000 -0.00003 3.14014 D42 3.13734 -0.00000 0.00002 -0.00002 0.00001 3.13734 D43 -0.00118 -0.00000 0.00002 -0.00001 0.00001 -0.00116 D44 0.00472 0.00000 -0.00000 0.00001 0.00001 0.00473 D45 -3.13525 0.00000 0.00002 0.00001 0.00003 -3.13523 D46 -3.13995 0.00000 -0.00000 0.00000 -0.00000 -3.13995 D47 0.00326 0.00000 0.00002 -0.00000 0.00002 0.00328 D48 0.00239 0.00000 0.00002 -0.00000 0.00002 0.00241 D49 -3.13307 0.00000 0.00011 0.00000 0.00012 -3.13295 D50 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14081 D51 0.00691 0.00000 0.00009 0.00001 0.00010 0.00701 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005425 0.001800 NO RMS Displacement 0.001775 0.001200 NO Predicted change in Energy=-1.246374D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002532 -0.047104 0.110905 2 6 0 -0.023076 0.032006 1.606544 3 6 0 1.306289 -0.092820 0.850010 4 1 0 1.848428 0.845210 0.773627 5 6 0 2.205717 -1.287497 0.905388 6 6 0 2.692896 -1.868136 -0.267945 7 6 0 3.592813 -2.926291 -0.213720 8 6 0 4.022388 -3.418397 1.014607 9 6 0 3.550226 -2.841747 2.188606 10 6 0 2.649611 -1.783164 2.133046 11 1 0 2.292768 -1.334216 3.052311 12 1 0 3.883634 -3.214318 3.150024 13 1 0 4.722762 -4.244020 1.056253 14 1 0 3.958734 -3.367148 -1.133458 15 1 0 2.363925 -1.490638 -1.228239 16 1 0 -0.225367 1.030641 1.977808 17 6 0 -0.612328 -1.068304 2.456766 18 1 0 -0.338256 -2.059509 2.100263 19 1 0 -0.269456 -0.971181 3.489361 20 1 0 -1.702573 -0.997696 2.458903 21 17 0 -0.645650 -1.491443 -0.696760 22 17 0 -0.378176 1.435049 -0.816259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497870 0.000000 3 C 1.503788 1.534645 0.000000 4 H 2.159046 2.203992 1.086117 0.000000 5 C 2.654457 2.683323 1.496426 2.166438 0.000000 6 C 3.274907 3.807985 2.514806 3.026590 1.396853 7 C 4.617532 5.013934 3.793187 4.271059 2.421174 8 C 5.327502 5.349902 4.296947 4.791923 2.802313 9 C 4.974834 4.622309 3.792585 4.300225 2.422818 10 C 3.759897 3.273423 2.511565 3.065659 1.396378 11 H 3.946762 3.052857 2.713731 3.184296 2.149195 12 H 5.862574 5.308797 4.655805 5.125338 3.400946 13 H 6.390320 6.411723 5.380269 5.851661 3.885783 14 H 5.316273 5.909032 4.657342 5.082747 3.399252 15 H 3.078508 4.006520 2.718751 3.119197 2.149107 16 H 2.167145 1.084450 2.209086 2.405216 3.526190 17 C 2.630165 1.510225 2.685950 3.542572 3.224314 18 H 2.849566 2.171988 2.852284 3.870264 2.914708 19 H 3.512711 2.147578 3.196978 3.893575 3.592137 20 H 3.050715 2.146512 3.529956 4.341206 4.215700 21 Cl 1.775398 2.830849 2.856346 3.720539 3.277006 22 Cl 1.788160 2.822162 2.819265 2.798824 4.129507 6 7 8 9 10 6 C 0.000000 7 C 1.390137 0.000000 8 C 2.411597 1.391219 0.000000 9 C 2.778053 2.404190 1.390588 0.000000 10 C 2.402884 2.775550 2.410272 1.390969 0.000000 11 H 3.386632 3.858987 3.389342 2.144724 1.083485 12 H 3.861681 3.388556 2.149630 1.083649 2.145986 13 H 3.393918 2.150820 1.083472 2.150217 3.393118 14 H 2.144410 1.083592 2.149619 3.388072 3.859126 15 H 1.083001 2.144881 3.390740 3.861041 3.386063 16 H 4.686425 5.919341 6.226164 5.412479 4.025803 17 C 4.357556 5.316656 5.392899 4.532535 3.355006 18 H 3.851352 4.643181 4.694725 3.967367 3.000798 19 H 4.867998 5.696699 5.525685 4.447578 3.319617 20 H 5.245333 6.237268 6.381298 5.573642 4.434484 21 Cl 3.386985 4.500743 5.332214 5.268210 4.353349 22 Cl 4.543475 5.929004 6.802424 6.538543 5.312513 11 12 13 14 15 11 H 0.000000 12 H 2.464789 0.000000 13 H 4.284399 2.479577 0.000000 14 H 4.942562 4.286865 2.479411 0.000000 15 H 4.283998 4.944671 4.285339 2.464486 0.000000 16 H 3.617749 6.023093 7.290767 6.821086 4.831150 17 C 2.977410 5.029876 6.364731 6.250520 4.755598 18 H 2.890455 4.501104 5.610343 5.534527 4.324849 19 H 2.624461 4.732332 6.446218 6.707362 5.427732 20 H 4.053163 6.049526 7.334233 7.111242 5.511299 21 Cl 4.765979 6.187120 6.282482 4.990924 3.056143 22 Cl 5.456062 7.450573 7.859879 6.478464 4.030941 16 17 18 19 20 16 H 0.000000 17 C 2.187398 0.000000 18 H 3.094635 1.088438 0.000000 19 H 2.508790 1.092359 1.766008 0.000000 20 H 2.554945 1.092531 1.765625 1.765325 0.000000 21 Cl 3.700117 3.181963 2.870632 4.235069 3.364385 22 Cl 2.827315 4.127263 4.551882 4.933572 4.289401 21 22 21 Cl 0.000000 22 Cl 2.941118 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 -1.548018 -0.020669 -0.079732 2 6 0 -1.222933 1.430237 -0.260852 3 6 0 -0.342693 0.347741 -0.900002 4 1 0 -0.521146 0.219675 -1.963677 5 6 0 1.071176 0.059672 -0.503415 6 6 0 1.484366 -1.247571 -0.235858 7 6 0 2.815790 -1.524431 0.052483 8 6 0 3.755724 -0.498991 0.074564 9 6 0 3.356429 0.804647 -0.198978 10 6 0 2.023873 1.080444 -0.487119 11 1 0 1.722469 2.097658 -0.707052 12 1 0 4.082375 1.609144 -0.189964 13 1 0 4.793048 -0.715187 0.300680 14 1 0 3.119018 -2.543709 0.260562 15 1 0 0.759074 -2.051683 -0.251555 16 1 0 -1.882461 1.930590 -0.961352 17 6 0 -0.780939 2.299906 0.892013 18 1 0 -0.068004 1.795877 1.541918 19 1 0 -0.313263 3.213218 0.517332 20 1 0 -1.644205 2.590146 1.495467 21 17 0 -1.369167 -0.762863 1.523140 22 17 0 -2.967513 -0.680174 -0.944374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2981387 0.4484123 0.4154159 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 862.0031310022 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= 2.07D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273128/Gau-205725.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000797 -0.000017 -0.000116 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) = -1307.61339287 A.U. after 9 cycles NFock= 9 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 -0.000017926 0.000015817 -0.000026441 2 6 -0.000020457 -0.000047771 0.000010565 3 6 0.000020533 -0.000010460 0.000000723 4 1 -0.000005552 0.000001463 0.000001249 5 6 -0.000003596 -0.000001829 -0.000015931 6 6 -0.000003668 0.000005232 0.000006233 7 6 0.000005430 -0.000005763 0.000009299 8 6 -0.000002522 0.000002781 -0.000010773 9 6 -0.000006304 0.000008929 -0.000002154 10 6 0.000004730 -0.000006826 0.000004956 11 1 -0.000000429 0.000000029 -0.000000326 12 1 -0.000000325 -0.000000892 -0.000000286 13 1 -0.000000400 -0.000000094 0.000000048 14 1 -0.000000443 0.000001542 -0.000001056 15 1 -0.000000697 0.000000432 0.000001104 16 1 0.000003367 0.000005964 -0.000011672 17 6 0.000001862 0.000013411 0.000003081 18 1 -0.000000695 -0.000001799 -0.000003311 19 1 0.000001905 0.000000256 0.000000736 20 1 0.000000292 0.000000412 0.000002052 21 17 0.000022262 0.000026054 0.000027017 22 17 0.000002634 -0.000006888 0.000004889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047771 RMS 0.000010930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039137 RMS 0.000006098 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= -1.56D-07 DEPred=-1.25D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 6.84D-03 DXMaxT set to 1.71D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00288 0.00370 0.01905 0.02044 0.02377 Eigenvalues --- 0.02749 0.02815 0.02834 0.02840 0.02847 Eigenvalues --- 0.02859 0.02861 0.02867 0.02871 0.03305 Eigenvalues --- 0.04261 0.05412 0.05683 0.06374 0.06937 Eigenvalues --- 0.09359 0.09897 0.13150 0.14022 0.15807 Eigenvalues --- 0.15922 0.16000 0.16001 0.16003 0.16010 Eigenvalues --- 0.16081 0.16273 0.16764 0.18880 0.21935 Eigenvalues --- 0.22037 0.22873 0.23707 0.26275 0.28837 Eigenvalues --- 0.29302 0.29978 0.32141 0.32206 0.32325 Eigenvalues --- 0.32836 0.33252 0.33264 0.33327 0.33389 Eigenvalues --- 0.33744 0.34432 0.34449 0.35744 0.50410 Eigenvalues --- 0.50683 0.54802 0.56621 0.56747 0.59892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.00069870D-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: 1.54770 -0.71130 0.16360 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030735 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83056 -0.00000 0.00000 0.00000 0.00000 2.83057 R2 2.84175 -0.00001 0.00002 0.00001 0.00002 2.84177 R3 3.35502 -0.00004 -0.00022 0.00007 -0.00016 3.35486 R4 3.37913 -0.00001 0.00006 -0.00010 -0.00005 3.37909 R5 2.90006 0.00001 0.00002 0.00001 0.00004 2.90009 R6 2.04931 0.00000 0.00001 0.00000 0.00001 2.04932 R7 2.85391 -0.00001 -0.00004 -0.00002 -0.00006 2.85386 R8 2.05246 -0.00000 0.00000 -0.00001 -0.00000 2.05246 R9 2.82784 -0.00001 -0.00002 -0.00001 -0.00003 2.82780 R10 2.63967 -0.00001 -0.00000 -0.00001 -0.00001 2.63966 R11 2.63877 0.00000 0.00000 0.00000 0.00001 2.63878 R12 2.62698 0.00000 0.00000 0.00000 0.00001 2.62699 R13 2.04658 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R14 2.62902 -0.00001 -0.00000 -0.00001 -0.00001 2.62901 R15 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 R16 2.62783 0.00000 0.00000 0.00000 0.00001 2.62784 R17 2.04746 -0.00000 -0.00000 -0.00000 -0.00000 2.04746 R18 2.62855 -0.00001 -0.00000 -0.00001 -0.00001 2.62854 R19 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R20 2.04749 0.00000 -0.00001 0.00000 -0.00000 2.04749 R21 2.05685 0.00000 0.00001 0.00000 0.00001 2.05686 R22 2.06426 0.00000 -0.00000 0.00000 0.00000 2.06426 R23 2.06458 -0.00000 0.00000 -0.00000 -0.00000 2.06458 R24 5.55791 -0.00000 0.00007 -0.00009 -0.00002 5.55789 A1 2.08546 -0.00002 -0.00009 -0.00002 -0.00011 2.08535 A2 2.06130 0.00000 0.00003 0.00003 0.00006 2.06137 A3 2.11079 -0.00002 -0.00016 -0.00002 -0.00018 2.11062 A4 2.05203 -0.00000 0.00003 0.00006 0.00009 2.05212 A5 1.97473 -0.00001 -0.00009 -0.00009 -0.00018 1.97455 A6 2.12823 0.00002 0.00016 0.00005 0.00021 2.12844 A7 1.98806 -0.00000 -0.00018 0.00001 -0.00017 1.98788 A8 2.16067 0.00000 0.00015 -0.00002 0.00013 2.16080 A9 1.98821 0.00000 -0.00003 0.00002 -0.00000 1.98821 A10 1.95370 -0.00001 -0.00002 -0.00000 -0.00002 1.95368 A11 2.17194 0.00001 -0.00001 -0.00001 -0.00002 2.17192 A12 1.97883 0.00000 -0.00010 0.00001 -0.00009 1.97874 A13 2.17407 -0.00000 0.00009 -0.00003 0.00006 2.17413 A14 1.97370 0.00000 0.00002 0.00002 0.00004 1.97374 A15 2.10645 0.00000 -0.00000 0.00002 0.00001 2.10646 A16 2.10249 -0.00001 0.00001 -0.00002 -0.00001 2.10248 A17 2.07153 0.00000 -0.00000 0.00000 0.00000 2.07153 A18 2.10531 -0.00000 0.00000 -0.00000 0.00000 2.10531 A19 2.08746 -0.00000 -0.00000 -0.00000 -0.00000 2.08745 A20 2.09042 0.00000 -0.00000 0.00000 0.00000 2.09042 A21 2.09853 -0.00000 -0.00000 -0.00000 -0.00000 2.09853 A22 2.08885 -0.00000 -0.00000 -0.00001 -0.00001 2.08884 A23 2.09581 0.00000 0.00000 0.00001 0.00001 2.09582 A24 2.08733 0.00000 -0.00000 0.00000 -0.00000 2.08733 A25 2.09795 0.00000 0.00000 0.00001 0.00001 2.09796 A26 2.09789 -0.00000 0.00000 -0.00001 -0.00001 2.09789 A27 2.09637 0.00000 0.00000 0.00000 0.00001 2.09638 A28 2.09668 -0.00000 -0.00000 -0.00000 -0.00000 2.09668 A29 2.09013 -0.00000 -0.00000 0.00000 -0.00000 2.09013 A30 2.10724 -0.00000 -0.00000 -0.00000 -0.00001 2.10724 A31 2.08764 -0.00000 0.00000 -0.00000 -0.00000 2.08764 A32 2.08828 0.00000 0.00000 0.00001 0.00001 2.08829 A33 1.96151 -0.00000 0.00002 -0.00001 0.00000 1.96151 A34 1.92296 -0.00000 -0.00002 0.00001 -0.00001 1.92295 A35 1.92130 0.00000 0.00001 -0.00000 0.00001 1.92131 A36 1.88762 0.00000 0.00000 0.00001 0.00001 1.88763 A37 1.88680 0.00000 0.00000 0.00000 0.00000 1.88680 A38 1.88140 0.00000 -0.00001 0.00000 -0.00001 1.88139 D1 -2.50548 -0.00001 -0.00032 0.00003 -0.00029 -2.50577 D2 -0.03040 -0.00001 -0.00028 0.00002 -0.00026 -0.03065 D3 -0.04972 0.00000 -0.00020 -0.00001 -0.00020 -0.04992 D4 2.42537 0.00000 -0.00016 -0.00002 -0.00017 2.42520 D5 2.54764 0.00001 0.00016 0.00000 0.00017 2.54781 D6 0.06801 0.00000 0.00016 -0.00002 0.00014 0.06815 D7 0.06671 -0.00000 0.00014 0.00001 0.00015 0.06686 D8 -2.41292 -0.00000 0.00014 -0.00002 0.00012 -2.41280 D9 -0.02269 0.00000 0.00005 0.00010 0.00015 -0.02254 D10 2.50352 0.00001 0.00006 0.00011 0.00018 2.50370 D11 -2.57322 0.00000 0.00018 0.00006 0.00024 -2.57298 D12 -0.04701 0.00001 0.00019 0.00008 0.00027 -0.04674 D13 0.73883 0.00000 -0.00054 -0.00000 -0.00054 0.73828 D14 2.84519 0.00000 -0.00054 0.00000 -0.00054 2.84465 D15 -1.36535 0.00000 -0.00056 0.00001 -0.00055 -1.36590 D16 -0.52343 -0.00000 -0.00069 -0.00002 -0.00071 -0.52415 D17 1.58293 -0.00000 -0.00069 -0.00001 -0.00071 1.58223 D18 -2.62761 -0.00000 -0.00071 -0.00001 -0.00072 -2.62833 D19 -3.07392 -0.00000 -0.00052 -0.00005 -0.00057 -3.07449 D20 -0.96755 -0.00000 -0.00052 -0.00004 -0.00056 -0.96811 D21 1.10510 -0.00000 -0.00054 -0.00004 -0.00058 1.10451 D22 0.99637 -0.00000 0.00018 -0.00002 0.00015 0.99653 D23 -2.22546 -0.00000 0.00018 -0.00003 0.00015 -2.22531 D24 2.27866 -0.00000 0.00021 -0.00005 0.00016 2.27882 D25 -0.94318 -0.00000 0.00021 -0.00005 0.00016 -0.94302 D26 -1.47676 0.00000 0.00018 -0.00004 0.00015 -1.47661 D27 1.58459 0.00000 0.00019 -0.00004 0.00014 1.58473 D28 3.07253 -0.00000 0.00001 -0.00001 -0.00000 3.07252 D29 -0.07128 -0.00000 0.00001 -0.00002 -0.00001 -0.07129 D30 0.00978 -0.00000 0.00001 -0.00001 -0.00000 0.00978 D31 -3.13403 -0.00000 0.00001 -0.00002 -0.00001 -3.13404 D32 -3.07252 0.00000 -0.00001 0.00001 0.00000 -3.07252 D33 0.06285 0.00000 -0.00003 0.00002 -0.00002 0.06283 D34 -0.00959 0.00000 -0.00001 0.00001 0.00000 -0.00958 D35 3.12578 -0.00000 -0.00003 0.00001 -0.00002 3.12576 D36 -0.00280 -0.00000 0.00000 0.00000 0.00000 -0.00280 D37 3.13850 0.00000 0.00000 0.00000 0.00000 3.13851 D38 3.14101 0.00000 0.00000 0.00001 0.00001 3.14101 D39 -0.00087 0.00000 -0.00000 0.00001 0.00001 -0.00086 D40 -0.00453 0.00000 -0.00001 0.00001 -0.00000 -0.00454 D41 3.14014 -0.00000 -0.00001 -0.00000 -0.00001 3.14014 D42 3.13734 -0.00000 -0.00001 0.00000 -0.00000 3.13734 D43 -0.00116 -0.00000 -0.00000 -0.00000 -0.00001 -0.00117 D44 0.00473 0.00000 0.00001 -0.00000 0.00000 0.00473 D45 -3.13523 -0.00000 0.00001 -0.00001 -0.00000 -3.13523 D46 -3.13995 0.00000 0.00000 0.00000 0.00001 -3.13994 D47 0.00328 -0.00000 0.00000 -0.00000 0.00000 0.00328 D48 0.00241 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D49 -3.13295 0.00000 0.00002 -0.00001 0.00002 -3.13294 D50 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D51 0.00701 0.00000 0.00002 -0.00000 0.00002 0.00703 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001360 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-1.332218D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4979 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5038 -DE/DX = 0.0 ! ! R3 R(1,21) 1.7754 -DE/DX = 0.0 ! ! R4 R(1,22) 1.7882 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5346 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0844 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5102 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0861 -DE/DX = 0.0 ! ! R9 R(3,5) 1.4964 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3969 -DE/DX = 0.0 ! ! R11 R(5,10) 1.3964 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3901 -DE/DX = 0.0 ! ! R13 R(6,15) 1.083 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3912 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0836 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3906 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0835 -DE/DX = 0.0 ! ! R18 R(9,10) 1.391 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0836 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0835 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0884 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0924 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0925 -DE/DX = 0.0 ! ! R24 R(21,22) 2.9411 -DE/DX = 0.0 ! ! A1 A(2,1,21) 119.488 -DE/DX = 0.0 ! ! A2 A(2,1,22) 118.1039 -DE/DX = 0.0 ! ! A3 A(3,1,21) 120.9396 -DE/DX = 0.0 ! ! A4 A(3,1,22) 117.5728 -DE/DX = 0.0 ! ! A5 A(1,2,16) 113.1436 -DE/DX = 0.0 ! ! A6 A(1,2,17) 121.9386 -DE/DX = 0.0 ! ! A7 A(3,2,16) 113.9073 -DE/DX = 0.0 ! ! A8 A(3,2,17) 123.7971 -DE/DX = 0.0 ! ! A9 A(16,2,17) 113.9162 -DE/DX = 0.0 ! ! A10 A(1,3,4) 111.9389 -DE/DX = 0.0 ! ! A11 A(1,3,5) 124.4428 -DE/DX = 0.0 ! ! A12 A(2,3,4) 113.3786 -DE/DX = 0.0 ! ! A13 A(2,3,5) 124.5653 -DE/DX = 0.0 ! ! A14 A(4,3,5) 113.0845 -DE/DX = 0.0 ! ! A15 A(3,5,6) 120.6904 -DE/DX = 0.0 ! ! A16 A(3,5,10) 120.4637 -DE/DX = 0.0 ! ! A17 A(6,5,10) 118.6899 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.6253 -DE/DX = 0.0 ! ! A19 A(5,6,15) 119.6024 -DE/DX = 0.0 ! ! A20 A(7,6,15) 119.7722 -DE/DX = 0.0 ! ! A21 A(6,7,8) 120.237 -DE/DX = 0.0 ! ! A22 A(6,7,14) 119.6821 -DE/DX = 0.0 ! ! A23 A(8,7,14) 120.0809 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.5954 -DE/DX = 0.0 ! ! A25 A(7,8,13) 120.2039 -DE/DX = 0.0 ! ! A26 A(9,8,13) 120.2005 -DE/DX = 0.0 ! ! A27 A(8,9,10) 120.1132 -DE/DX = 0.0 ! ! A28 A(8,9,12) 120.1311 -DE/DX = 0.0 ! ! A29 A(10,9,12) 119.7556 -DE/DX = 0.0 ! ! A30 A(5,10,9) 120.7362 -DE/DX = 0.0 ! ! A31 A(5,10,11) 119.6132 -DE/DX = 0.0 ! ! A32 A(9,10,11) 119.6497 -DE/DX = 0.0 ! ! A33 A(2,17,18) 112.386 -DE/DX = 0.0 ! ! A34 A(2,17,19) 110.1775 -DE/DX = 0.0 ! ! A35 A(2,17,20) 110.0826 -DE/DX = 0.0 ! ! A36 A(18,17,19) 108.1526 -DE/DX = 0.0 ! ! A37 A(18,17,20) 108.1057 -DE/DX = 0.0 ! ! A38 A(19,17,20) 107.7961 -DE/DX = 0.0 ! ! D1 D(21,1,2,16) -143.5535 -DE/DX = 0.0 ! ! D2 D(21,1,2,17) -1.7416 -DE/DX = 0.0 ! ! D3 D(22,1,2,16) -2.8486 -DE/DX = 0.0 ! ! D4 D(22,1,2,17) 138.9633 -DE/DX = 0.0 ! ! D5 D(21,1,3,4) 145.969 -DE/DX = 0.0 ! ! D6 D(21,1,3,5) 3.8965 -DE/DX = 0.0 ! ! D7 D(22,1,3,4) 3.8222 -DE/DX = 0.0 ! ! D8 D(22,1,3,5) -138.2503 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) -1.3001 -DE/DX = 0.0 ! ! D10 D(16,2,3,5) 143.4413 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) -147.4346 -DE/DX = 0.0 ! ! D12 D(17,2,3,5) -2.6932 -DE/DX = 0.0 ! ! D13 D(1,2,17,18) 42.3316 -DE/DX = 0.0 ! ! D14 D(1,2,17,19) 163.0175 -DE/DX = 0.0 ! ! D15 D(1,2,17,20) -78.2287 -DE/DX = 0.0 ! ! D16 D(3,2,17,18) -29.9906 -DE/DX = 0.0 ! ! D17 D(3,2,17,19) 90.6954 -DE/DX = 0.0 ! ! D18 D(3,2,17,20) -150.5509 -DE/DX = 0.0 ! ! D19 D(16,2,17,18) -176.1224 -DE/DX = 0.0 ! ! D20 D(16,2,17,19) -55.4365 -DE/DX = 0.0 ! ! D21 D(16,2,17,20) 63.3173 -DE/DX = 0.0 ! ! D22 D(1,3,5,6) 57.088 -DE/DX = 0.0 ! ! D23 D(1,3,5,10) -127.5097 -DE/DX = 0.0 ! ! D24 D(2,3,5,6) 130.5574 -DE/DX = 0.0 ! ! D25 D(2,3,5,10) -54.0402 -DE/DX = 0.0 ! ! D26 D(4,3,5,6) -84.612 -DE/DX = 0.0 ! ! D27 D(4,3,5,10) 90.7903 -DE/DX = 0.0 ! ! D28 D(3,5,6,7) 176.0428 -DE/DX = 0.0 ! ! D29 D(3,5,6,15) -4.0841 -DE/DX = 0.0 ! ! D30 D(10,5,6,7) 0.5602 -DE/DX = 0.0 ! ! D31 D(10,5,6,15) -179.5666 -DE/DX = 0.0 ! ! D32 D(3,5,10,9) -176.0424 -DE/DX = 0.0 ! ! D33 D(3,5,10,11) 3.6008 -DE/DX = 0.0 ! ! D34 D(6,5,10,9) -0.5493 -DE/DX = 0.0 ! ! D35 D(6,5,10,11) 179.0939 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.1607 -DE/DX = 0.0 ! ! D37 D(5,6,7,14) 179.823 -DE/DX = 0.0 ! ! D38 D(15,6,7,8) 179.9664 -DE/DX = 0.0 ! ! D39 D(15,6,7,14) -0.0499 -DE/DX = 0.0 ! ! D40 D(6,7,8,9) -0.2597 -DE/DX = 0.0 ! ! D41 D(6,7,8,13) 179.917 -DE/DX = 0.0 ! ! D42 D(14,7,8,9) 179.7566 -DE/DX = 0.0 ! ! D43 D(14,7,8,13) -0.0666 -DE/DX = 0.0 ! ! D44 D(7,8,9,10) 0.2709 -DE/DX = 0.0 ! ! D45 D(7,8,9,12) -179.6353 -DE/DX = 0.0 ! ! D46 D(13,8,9,10) -179.9058 -DE/DX = 0.0 ! ! D47 D(13,8,9,12) 0.188 -DE/DX = 0.0 ! ! D48 D(8,9,10,5) 0.138 -DE/DX = 0.0 ! ! D49 D(8,9,10,11) -179.505 -DE/DX = 0.0 ! ! D50 D(12,9,10,5) -179.9554 -DE/DX = 0.0 ! ! D51 D(12,9,10,11) 0.4015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002532 -0.047104 0.110905 2 6 0 -0.023076 0.032006 1.606544 3 6 0 1.306289 -0.092820 0.850010 4 1 0 1.848428 0.845210 0.773627 5 6 0 2.205717 -1.287497 0.905388 6 6 0 2.692896 -1.868136 -0.267945 7 6 0 3.592813 -2.926291 -0.213720 8 6 0 4.022388 -3.418397 1.014607 9 6 0 3.550226 -2.841747 2.188606 10 6 0 2.649611 -1.783164 2.133046 11 1 0 2.292768 -1.334216 3.052311 12 1 0 3.883634 -3.214318 3.150024 13 1 0 4.722762 -4.244020 1.056253 14 1 0 3.958734 -3.367148 -1.133458 15 1 0 2.363925 -1.490638 -1.228239 16 1 0 -0.225367 1.030641 1.977808 17 6 0 -0.612328 -1.068304 2.456766 18 1 0 -0.338256 -2.059509 2.100263 19 1 0 -0.269456 -0.971181 3.489361 20 1 0 -1.702573 -0.997696 2.458903 21 17 0 -0.645650 -1.491443 -0.696760 22 17 0 -0.378176 1.435049 -0.816259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497870 0.000000 3 C 1.503788 1.534645 0.000000 4 H 2.159046 2.203992 1.086117 0.000000 5 C 2.654457 2.683323 1.496426 2.166438 0.000000 6 C 3.274907 3.807985 2.514806 3.026590 1.396853 7 C 4.617532 5.013934 3.793187 4.271059 2.421174 8 C 5.327502 5.349902 4.296947 4.791923 2.802313 9 C 4.974834 4.622309 3.792585 4.300225 2.422818 10 C 3.759897 3.273423 2.511565 3.065659 1.396378 11 H 3.946762 3.052857 2.713731 3.184296 2.149195 12 H 5.862574 5.308797 4.655805 5.125338 3.400946 13 H 6.390320 6.411723 5.380269 5.851661 3.885783 14 H 5.316273 5.909032 4.657342 5.082747 3.399252 15 H 3.078508 4.006520 2.718751 3.119197 2.149107 16 H 2.167145 1.084450 2.209086 2.405216 3.526190 17 C 2.630165 1.510225 2.685950 3.542572 3.224314 18 H 2.849566 2.171988 2.852284 3.870264 2.914708 19 H 3.512711 2.147578 3.196978 3.893575 3.592137 20 H 3.050715 2.146512 3.529956 4.341206 4.215700 21 Cl 1.775398 2.830849 2.856346 3.720539 3.277006 22 Cl 1.788160 2.822162 2.819265 2.798824 4.129507 6 7 8 9 10 6 C 0.000000 7 C 1.390137 0.000000 8 C 2.411597 1.391219 0.000000 9 C 2.778053 2.404190 1.390588 0.000000 10 C 2.402884 2.775550 2.410272 1.390969 0.000000 11 H 3.386632 3.858987 3.389342 2.144724 1.083485 12 H 3.861681 3.388556 2.149630 1.083649 2.145986 13 H 3.393918 2.150820 1.083472 2.150217 3.393118 14 H 2.144410 1.083592 2.149619 3.388072 3.859126 15 H 1.083001 2.144881 3.390740 3.861041 3.386063 16 H 4.686425 5.919341 6.226164 5.412479 4.025803 17 C 4.357556 5.316656 5.392899 4.532535 3.355006 18 H 3.851352 4.643181 4.694725 3.967367 3.000798 19 H 4.867998 5.696699 5.525685 4.447578 3.319617 20 H 5.245333 6.237268 6.381298 5.573642 4.434484 21 Cl 3.386985 4.500743 5.332214 5.268210 4.353349 22 Cl 4.543475 5.929004 6.802424 6.538543 5.312513 11 12 13 14 15 11 H 0.000000 12 H 2.464789 0.000000 13 H 4.284399 2.479577 0.000000 14 H 4.942562 4.286865 2.479411 0.000000 15 H 4.283998 4.944671 4.285339 2.464486 0.000000 16 H 3.617749 6.023093 7.290767 6.821086 4.831150 17 C 2.977410 5.029876 6.364731 6.250520 4.755598 18 H 2.890455 4.501104 5.610343 5.534527 4.324849 19 H 2.624461 4.732332 6.446218 6.707362 5.427732 20 H 4.053163 6.049526 7.334233 7.111242 5.511299 21 Cl 4.765979 6.187120 6.282482 4.990924 3.056143 22 Cl 5.456062 7.450573 7.859879 6.478464 4.030941 16 17 18 19 20 16 H 0.000000 17 C 2.187398 0.000000 18 H 3.094635 1.088438 0.000000 19 H 2.508790 1.092359 1.766008 0.000000 20 H 2.554945 1.092531 1.765625 1.765325 0.000000 21 Cl 3.700117 3.181963 2.870632 4.235069 3.364385 22 Cl 2.827315 4.127263 4.551882 4.933572 4.289401 21 22 21 Cl 0.000000 22 Cl 2.941118 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 -1.548018 -0.020669 -0.079732 2 6 0 -1.222933 1.430237 -0.260852 3 6 0 -0.342693 0.347741 -0.900002 4 1 0 -0.521146 0.219675 -1.963677 5 6 0 1.071176 0.059672 -0.503415 6 6 0 1.484366 -1.247571 -0.235858 7 6 0 2.815790 -1.524431 0.052483 8 6 0 3.755724 -0.498991 0.074564 9 6 0 3.356429 0.804647 -0.198978 10 6 0 2.023873 1.080444 -0.487119 11 1 0 1.722469 2.097658 -0.707052 12 1 0 4.082375 1.609144 -0.189964 13 1 0 4.793048 -0.715187 0.300680 14 1 0 3.119018 -2.543709 0.260562 15 1 0 0.759074 -2.051683 -0.251555 16 1 0 -1.882461 1.930590 -0.961352 17 6 0 -0.780939 2.299906 0.892013 18 1 0 -0.068004 1.795877 1.541918 19 1 0 -0.313263 3.213218 0.517332 20 1 0 -1.644205 2.590146 1.495467 21 17 0 -1.369167 -0.762863 1.523140 22 17 0 -2.967513 -0.680174 -0.944374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2981387 0.4484123 0.4154159 ********************************************************************** 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 -- -101.55890-101.55629 -10.29852 -10.21079 -10.21000 Alpha occ. eigenvalues -- -10.19603 -10.18265 -10.18185 -10.18120 -10.18069 Alpha occ. eigenvalues -- -10.18036 -10.17781 -9.47326 -9.47058 -7.23816 Alpha occ. eigenvalues -- -7.23540 -7.22790 -7.22767 -7.22530 -7.22503 Alpha occ. eigenvalues -- -0.94135 -0.87029 -0.83600 -0.82802 -0.76796 Alpha occ. eigenvalues -- -0.75764 -0.73076 -0.64188 -0.61781 -0.57944 Alpha occ. eigenvalues -- -0.57363 -0.52688 -0.51751 -0.48379 -0.46833 Alpha occ. eigenvalues -- -0.45626 -0.44013 -0.43293 -0.41990 -0.41452 Alpha occ. eigenvalues -- -0.39720 -0.38645 -0.37331 -0.36456 -0.35700 Alpha occ. eigenvalues -- -0.35229 -0.32289 -0.30889 -0.30463 -0.28465 Alpha occ. eigenvalues -- -0.26443 -0.25746 Alpha virt. eigenvalues -- -0.03061 -0.02251 -0.01749 -0.01106 0.00590 Alpha virt. eigenvalues -- 0.01610 0.02136 0.02388 0.03253 0.03565 Alpha virt. eigenvalues -- 0.04214 0.05144 0.05620 0.06012 0.06367 Alpha virt. eigenvalues -- 0.07294 0.07899 0.08350 0.09037 0.09255 Alpha virt. eigenvalues -- 0.09550 0.10148 0.10523 0.11117 0.11479 Alpha virt. eigenvalues -- 0.11986 0.12330 0.12864 0.13109 0.13574 Alpha virt. eigenvalues -- 0.14334 0.14533 0.14960 0.15535 0.15593 Alpha virt. eigenvalues -- 0.16362 0.16582 0.17423 0.18281 0.18507 Alpha virt. eigenvalues -- 0.18891 0.19241 0.19464 0.19878 0.20068 Alpha virt. eigenvalues -- 0.21167 0.21460 0.21783 0.22110 0.22491 Alpha virt. eigenvalues -- 0.22549 0.22847 0.24209 0.24664 0.25199 Alpha virt. eigenvalues -- 0.25345 0.25980 0.26403 0.26541 0.26954 Alpha virt. eigenvalues -- 0.27782 0.28254 0.29130 0.29223 0.30199 Alpha virt. eigenvalues -- 0.31336 0.31799 0.32126 0.33008 0.34977 Alpha virt. eigenvalues -- 0.35562 0.36550 0.37334 0.38958 0.41238 Alpha virt. eigenvalues -- 0.42049 0.43099 0.43850 0.44251 0.44664 Alpha virt. eigenvalues -- 0.45246 0.46682 0.47637 0.48358 0.49297 Alpha virt. eigenvalues -- 0.49735 0.50295 0.50535 0.50992 0.51265 Alpha virt. eigenvalues -- 0.51633 0.53153 0.53313 0.53964 0.54840 Alpha virt. eigenvalues -- 0.54999 0.55315 0.57431 0.58459 0.59569 Alpha virt. eigenvalues -- 0.60201 0.60954 0.61574 0.62356 0.63776 Alpha virt. eigenvalues -- 0.63957 0.64189 0.64405 0.64876 0.65690 Alpha virt. eigenvalues -- 0.66277 0.67030 0.68346 0.68434 0.69410 Alpha virt. eigenvalues -- 0.70105 0.70601 0.71658 0.73229 0.73937 Alpha virt. eigenvalues -- 0.74887 0.74993 0.76395 0.76941 0.77558 Alpha virt. eigenvalues -- 0.78298 0.79150 0.79624 0.80186 0.81025 Alpha virt. eigenvalues -- 0.81480 0.82451 0.83122 0.84209 0.85855 Alpha virt. eigenvalues -- 0.86632 0.87516 0.88130 0.88759 0.91415 Alpha virt. eigenvalues -- 0.94788 0.95454 0.97431 0.98097 1.01563 Alpha virt. eigenvalues -- 1.02583 1.04151 1.04654 1.08394 1.09872 Alpha virt. eigenvalues -- 1.12551 1.13128 1.15826 1.18062 1.18694 Alpha virt. eigenvalues -- 1.19074 1.20577 1.21978 1.23727 1.23990 Alpha virt. eigenvalues -- 1.26616 1.27302 1.28885 1.30089 1.30755 Alpha virt. eigenvalues -- 1.31485 1.32829 1.33081 1.34849 1.35058 Alpha virt. eigenvalues -- 1.36088 1.36695 1.38669 1.39343 1.41038 Alpha virt. eigenvalues -- 1.42197 1.45439 1.46449 1.48846 1.49638 Alpha virt. eigenvalues -- 1.51346 1.52935 1.54260 1.55822 1.57145 Alpha virt. eigenvalues -- 1.59919 1.61490 1.62949 1.64794 1.67436 Alpha virt. eigenvalues -- 1.70337 1.75527 1.77530 1.78723 1.83049 Alpha virt. eigenvalues -- 1.83819 1.90592 1.91525 1.94584 1.97864 Alpha virt. eigenvalues -- 2.00368 2.09723 2.11161 2.15190 2.20984 Alpha virt. eigenvalues -- 2.21212 2.22088 2.25391 2.26428 2.28194 Alpha virt. eigenvalues -- 2.31667 2.33244 2.33858 2.34972 2.35848 Alpha virt. eigenvalues -- 2.36435 2.37526 2.38923 2.39772 2.41404 Alpha virt. eigenvalues -- 2.43599 2.44686 2.47349 2.50693 2.52488 Alpha virt. eigenvalues -- 2.53659 2.56006 2.57139 2.58144 2.58945 Alpha virt. eigenvalues -- 2.60656 2.65258 2.66539 2.66922 2.69605 Alpha virt. eigenvalues -- 2.70420 2.72053 2.73824 2.75338 2.75659 Alpha virt. eigenvalues -- 2.77123 2.78680 2.80174 2.82702 2.84318 Alpha virt. eigenvalues -- 2.84673 2.87043 2.88955 2.90414 2.91731 Alpha virt. eigenvalues -- 2.93915 2.96252 2.97282 3.01058 3.05303 Alpha virt. eigenvalues -- 3.06720 3.08914 3.12131 3.12927 3.14483 Alpha virt. eigenvalues -- 3.18173 3.19987 3.20639 3.23191 3.27063 Alpha virt. eigenvalues -- 3.28376 3.29265 3.30256 3.31126 3.31755 Alpha virt. eigenvalues -- 3.33067 3.33781 3.35164 3.39296 3.41203 Alpha virt. eigenvalues -- 3.42645 3.43515 3.44211 3.45062 3.48478 Alpha virt. eigenvalues -- 3.48700 3.49645 3.49900 3.54259 3.54529 Alpha virt. eigenvalues -- 3.57426 3.57729 3.58483 3.60522 3.60630 Alpha virt. eigenvalues -- 3.62106 3.64378 3.66157 3.67241 3.70169 Alpha virt. eigenvalues -- 3.71612 3.74100 3.74827 3.75549 3.77173 Alpha virt. eigenvalues -- 3.77959 3.79963 3.82211 3.84994 3.85219 Alpha virt. eigenvalues -- 3.88163 3.89357 3.90820 3.91461 3.93035 Alpha virt. eigenvalues -- 3.95408 3.96889 3.99452 4.04095 4.12023 Alpha virt. eigenvalues -- 4.15422 4.22119 4.25713 4.28448 4.40729 Alpha virt. eigenvalues -- 4.49103 4.53569 4.57417 4.65305 4.78448 Alpha virt. eigenvalues -- 4.82690 5.01366 5.29790 9.82210 9.88467 Alpha virt. eigenvalues -- 23.64119 23.68603 23.84111 24.00200 24.00759 Alpha virt. eigenvalues -- 24.02023 24.08616 24.10095 24.11138 24.22150 Alpha virt. eigenvalues -- 25.97638 26.02876 26.08558 26.31883 27.49903 Alpha virt. eigenvalues -- 27.62801 215.82983 215.89780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 14.378032 -3.644370 -3.462191 -0.048712 0.834223 0.465793 2 C -3.644370 9.002404 -0.931639 -0.047611 0.581684 -0.007065 3 C -3.462191 -0.931639 12.483571 0.465843 -2.783519 -1.068214 4 H -0.048712 -0.047611 0.465843 0.565210 -0.025193 0.012884 5 C 0.834223 0.581684 -2.783519 -0.025193 10.132325 -0.536769 6 C 0.465793 -0.007065 -1.068214 0.012884 -0.536769 12.445103 7 C -0.256625 0.514242 -0.909024 0.028547 0.891167 -3.870584 8 C -0.041373 -0.090526 0.047668 -0.005323 -1.389261 0.999085 9 C -0.532839 0.250114 -0.099251 -0.000408 -0.096739 -1.147412 10 C -1.079362 -0.284489 2.532302 -0.083491 -2.439978 -1.168763 11 H 0.011048 -0.000294 0.018111 0.000837 -0.108179 0.003529 12 H -0.000099 -0.000819 0.001920 0.000010 0.028168 -0.003169 13 H 0.000020 -0.000079 0.000054 -0.000000 -0.000233 0.011704 14 H -0.001156 -0.000019 0.004951 0.000009 0.027545 -0.057095 15 H 0.010393 -0.002589 0.005037 0.000970 -0.128209 0.530233 16 H 0.038384 0.366221 -0.043450 -0.009531 0.023934 0.006134 17 C -0.168212 -0.008216 0.209383 0.004685 -0.159021 0.058746 18 H 0.010803 -0.113898 0.035271 -0.000250 0.001577 -0.026997 19 H 0.031866 -0.013074 -0.067020 0.000236 0.031580 0.004695 20 H -0.011884 -0.043427 0.045154 -0.000249 -0.027904 -0.003293 21 Cl 1.526983 -0.745619 -0.489222 0.009902 0.027185 -0.056203 22 Cl -3.141781 1.502724 0.805270 0.012514 -0.154385 -0.067018 7 8 9 10 11 12 1 C -0.256625 -0.041373 -0.532839 -1.079362 0.011048 -0.000099 2 C 0.514242 -0.090526 0.250114 -0.284489 -0.000294 -0.000819 3 C -0.909024 0.047668 -0.099251 2.532302 0.018111 0.001920 4 H 0.028547 -0.005323 -0.000408 -0.083491 0.000837 0.000010 5 C 0.891167 -1.389261 -0.096739 -2.439978 -0.108179 0.028168 6 C -3.870584 0.999085 -1.147412 -1.168763 0.003529 -0.003169 7 C 11.080196 -0.551397 1.031108 -2.273007 -0.011320 0.018254 8 C -0.551397 6.008932 0.212935 0.596865 0.028777 -0.071355 9 C 1.031108 0.212935 6.979525 -0.698697 -0.085242 0.416973 10 C -2.273007 0.596865 -0.698697 10.847003 0.483130 -0.053902 11 H -0.011320 0.028777 -0.085242 0.483130 0.588239 -0.006317 12 H 0.018254 -0.071355 0.416973 -0.053902 -0.006317 0.591353 13 H -0.059720 0.423624 -0.067810 0.028659 -0.000439 -0.005691 14 H 0.419228 -0.073541 0.022618 -0.007112 0.000111 -0.000434 15 H -0.101548 0.036123 -0.016096 0.013119 -0.000434 0.000103 16 H -0.000111 0.000340 -0.003197 -0.002370 -0.000742 -0.000000 17 C -0.055577 0.018818 0.057857 -0.038618 -0.007506 0.000153 18 H 0.004321 -0.001440 -0.005061 0.024988 -0.000969 0.000013 19 H -0.002074 0.000330 -0.003873 -0.013304 0.000217 0.000009 20 H -0.001615 0.000429 -0.003512 0.011755 0.000290 -0.000002 21 Cl 0.190117 -0.046289 -0.166939 -0.317365 0.003288 -0.000038 22 Cl 0.139508 -0.006117 0.079320 0.242570 -0.001084 -0.000024 13 14 15 16 17 18 1 C 0.000020 -0.001156 0.010393 0.038384 -0.168212 0.010803 2 C -0.000079 -0.000019 -0.002589 0.366221 -0.008216 -0.113898 3 C 0.000054 0.004951 0.005037 -0.043450 0.209383 0.035271 4 H -0.000000 0.000009 0.000970 -0.009531 0.004685 -0.000250 5 C -0.000233 0.027545 -0.128209 0.023934 -0.159021 0.001577 6 C 0.011704 -0.057095 0.530233 0.006134 0.058746 -0.026997 7 C -0.059720 0.419228 -0.101548 -0.000111 -0.055577 0.004321 8 C 0.423624 -0.073541 0.036123 0.000340 0.018818 -0.001440 9 C -0.067810 0.022618 -0.016096 -0.003197 0.057857 -0.005061 10 C 0.028659 -0.007112 0.013119 -0.002370 -0.038618 0.024988 11 H -0.000439 0.000111 -0.000434 -0.000742 -0.007506 -0.000969 12 H -0.005691 -0.000434 0.000103 -0.000000 0.000153 0.000013 13 H 0.590770 -0.005677 -0.000424 0.000000 -0.000100 0.000004 14 H -0.005677 0.589084 -0.005627 -0.000001 -0.000053 -0.000005 15 H -0.000424 -0.005627 0.562576 -0.000031 0.000395 -0.000028 16 H 0.000000 -0.000001 -0.000031 0.575689 -0.046067 0.006979 17 C -0.000100 -0.000053 0.000395 -0.046067 5.596518 0.436278 18 H 0.000004 -0.000005 -0.000028 0.006979 0.436278 0.521417 19 H 0.000000 -0.000000 -0.000000 -0.005610 0.406596 -0.030071 20 H -0.000000 0.000000 -0.000008 -0.003525 0.385704 -0.024463 21 Cl 0.000011 0.000454 -0.002762 0.010646 0.018500 0.012157 22 Cl 0.000008 0.000008 -0.003699 -0.020264 -0.070557 -0.001277 19 20 21 22 1 C 0.031866 -0.011884 1.526983 -3.141781 2 C -0.013074 -0.043427 -0.745619 1.502724 3 C -0.067020 0.045154 -0.489222 0.805270 4 H 0.000236 -0.000249 0.009902 0.012514 5 C 0.031580 -0.027904 0.027185 -0.154385 6 C 0.004695 -0.003293 -0.056203 -0.067018 7 C -0.002074 -0.001615 0.190117 0.139508 8 C 0.000330 0.000429 -0.046289 -0.006117 9 C -0.003873 -0.003512 -0.166939 0.079320 10 C -0.013304 0.011755 -0.317365 0.242570 11 H 0.000217 0.000290 0.003288 -0.001084 12 H 0.000009 -0.000002 -0.000038 -0.000024 13 H 0.000000 -0.000000 0.000011 0.000008 14 H -0.000000 0.000000 0.000454 0.000008 15 H -0.000000 -0.000008 -0.002762 -0.003699 16 H -0.005610 -0.003525 0.010646 -0.020264 17 C 0.406596 0.385704 0.018500 -0.070557 18 H -0.030071 -0.024463 0.012157 -0.001277 19 H 0.560131 -0.031123 -0.000217 -0.002338 20 H -0.031123 0.554685 0.016850 -0.002052 21 Cl -0.000217 0.016850 17.731000 -0.523608 22 Cl -0.002338 -0.002052 -0.523608 18.442076 Mulliken charges: 1 1 C 1.081059 2 C -0.283655 3 C -0.801004 4 H 0.119121 5 C 1.270000 6 C -0.525327 7 C -0.224085 8 C -0.097303 9 C -0.123375 10 C -0.319934 11 H 0.084947 12 H 0.084892 13 H 0.085321 14 H 0.086710 15 H 0.102508 16 H 0.106570 17 C -0.639705 18 H 0.150653 19 H 0.133045 20 H 0.138188 21 Cl -0.198831 22 Cl -0.229795 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.081059 2 C -0.177085 3 C -0.681883 5 C 1.270000 6 C -0.422819 7 C -0.137376 8 C -0.011982 9 C -0.038482 10 C -0.234986 17 C -0.217820 21 Cl -0.198831 22 Cl -0.229795 Electronic spatial extent (au): = 2803.5582 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6728 Y= 1.6906 Z= -0.4940 Tot= 2.4290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.6933 YY= -79.7586 ZZ= -87.7365 XY= -3.0603 XZ= 1.6690 YZ= -0.9462 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2972 YY= 4.6375 ZZ= -3.3404 XY= -3.0603 XZ= 1.6690 YZ= -0.9462 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.9647 YYY= -1.7355 ZZZ= 4.5187 XYY= -0.2678 XXY= 2.6894 XXZ= 6.5599 XZZ= -16.0647 YZZ= -0.3839 YYZ= 1.7409 XYZ= -3.2691 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2477.6244 YYYY= -744.3911 ZZZZ= -452.8571 XXXY= 6.6555 XXXZ= 39.3614 YYYX= -1.0597 YYYZ= -10.6947 ZZZX= 8.3801 ZZZY= -8.1774 XXYY= -529.4068 XXZZ= -540.6155 YYZZ= -209.2740 XXYZ= -7.6586 YYXZ= 3.6256 ZZXY= 5.8844 N-N= 8.620031310022D+02 E-N=-4.809366576508D+03 KE= 1.303698554631D+03 B after Tr= 0.090545 0.104442 0.106086 Rot= 0.999939 -0.008907 0.002704 0.005893 Ang= -1.26 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 H,2,B15,1,A14,3,D13,0 C,2,B16,1,A15,3,D14,0 H,17,B17,2,A16,1,D15,0 H,17,B18,2,A17,1,D16,0 H,17,B19,2,A18,1,D17,0 Cl,1,B20,2,A19,3,D18,0 Cl,1,B21,2,A20,3,D19,0 Variables: B1=1.4978704 B2=1.53464499 B3=1.08611659 B4=1.49642595 B5=1.39685291 B6=1.3901375 B7=1.39121883 B8=1.39058818 B9=1.39096879 B10=1.08348495 B11=1.08364851 B12=1.08347173 B13=1.08359178 B14=1.08300089 B15=1.0844496 B16=1.5102249 B17=1.08843795 B18=1.09235859 B19=1.09253094 B20=1.77539846 B21=1.78816044 A1=59.4418961 A2=113.37864455 A3=124.56529633 A4=120.69044384 A5=120.6252579 A6=120.23704053 A7=119.59543405 A8=120.11323347 A9=119.64969014 A10=120.13114155 A11=120.20385229 A12=119.68205422 A13=119.60238157 A14=113.14360599 A15=121.9386297 A16=112.38600517 A17=110.17746843 A18=110.08257543 A19=119.48797627 A20=118.10386863 D1=102.4412509 D2=-112.81731328 D3=130.55744251 D4=176.04277103 D5=-0.16071134 D6=-0.25974827 D7=0.2709417 D8=-179.50504452 D9=-179.63526727 D10=179.91704023 D11=179.82303762 D12=-4.08407795 D13=105.0371909 D14=-113.15086949 D15=42.33157158 D16=163.01749142 D17=-78.2287434 D18=111.40929924 D19=-107.88579896 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C10H10Cl2\ESSELMAN\20-A ug-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C10H10Cl2 cis\\0,1\C,-0.00 25321805,-0.0471039146,0.1109048003\C,-0.0230756606,0.0320057977,1.606 5435757\C,1.3062889892,-0.0928196771,0.8500097297\H,1.8484283364,0.845 2100718,0.7736266746\C,2.2057170378,-1.2874966262,0.9053884702\C,2.692 8956906,-1.8681364532,-0.2679454124\C,3.5928133449,-2.9262905365,-0.21 3719778\C,4.022388096,-3.4183974706,1.0146067827\C,3.5502264929,-2.841 7474998,2.1886058135\C,2.6496105118,-1.7831644154,2.1330460072\H,2.292 7679194,-1.3342162464,3.0523112227\H,3.8836338129,-3.2143176638,3.1500 241021\H,4.7227617956,-4.2440204214,1.0562530326\H,3.9587338156,-3.367 1480814,-1.133457775\H,2.3639246239,-1.490637703,-1.2282389426\H,-0.22 5366667,1.0306407097,1.9778084406\C,-0.6123283503,-1.0683041276,2.4567 662427\H,-0.3382559084,-2.059508776,2.1002626535\H,-0.2694556283,-0.97 11813847,3.4893613976\H,-1.7025731948,-0.997696215,2.4589032578\Cl,-0. 645649957,-1.4914433696,-0.6967602036\Cl,-0.3781761754,1.4350485135,-0 .8162594391\\Version=ES64L-G16RevC.01\State=1-A\HF=-1307.6133929\RMSD= 5.418e-09\RMSF=1.093e-05\Dipole=0.4413627,-0.1833304,0.8275661\Quadrup ole=-1.6905676,-0.3400027,2.0305704,-1.7338814,-2.5558296,1.9019041\PG =C01 [X(C10H10Cl2)]\\@ The archive entry for this job was punched. "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 5 hours 55 minutes 22.6 seconds. Elapsed time: 0 days 0 hours 22 minutes 26.1 seconds. File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 20 20:14:12 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-1704971/273128/Gau-205725.chk" ------------- C10H10Cl2 cis ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0025321805,-0.0471039146,0.1109048003 C,0,-0.0230756606,0.0320057977,1.6065435757 C,0,1.3062889892,-0.0928196771,0.8500097297 H,0,1.8484283364,0.8452100718,0.7736266746 C,0,2.2057170378,-1.2874966262,0.9053884702 C,0,2.6928956906,-1.8681364532,-0.2679454124 C,0,3.5928133449,-2.9262905365,-0.213719778 C,0,4.022388096,-3.4183974706,1.0146067827 C,0,3.5502264929,-2.8417474998,2.1886058135 C,0,2.6496105118,-1.7831644154,2.1330460072 H,0,2.2927679194,-1.3342162464,3.0523112227 H,0,3.8836338129,-3.2143176638,3.1500241021 H,0,4.7227617956,-4.2440204214,1.0562530326 H,0,3.9587338156,-3.3671480814,-1.133457775 H,0,2.3639246239,-1.490637703,-1.2282389426 H,0,-0.225366667,1.0306407097,1.9778084406 C,0,-0.6123283503,-1.0683041276,2.4567662427 H,0,-0.3382559084,-2.059508776,2.1002626535 H,0,-0.2694556283,-0.9711813847,3.4893613976 H,0,-1.7025731948,-0.997696215,2.4589032578 Cl,0,-0.645649957,-1.4914433696,-0.6967602036 Cl,0,-0.3781761754,1.4350485135,-0.8162594391 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4979 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5038 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.7754 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.7882 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5346 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0844 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5102 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0861 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.4964 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3969 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.3964 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3901 calculate D2E/DX2 analytically ! ! R13 R(6,15) 1.083 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3912 calculate D2E/DX2 analytically ! ! R15 R(7,14) 1.0836 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3906 calculate D2E/DX2 analytically ! ! R17 R(8,13) 1.0835 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.391 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0836 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.0835 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0884 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0924 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.0925 calculate D2E/DX2 analytically ! ! R24 R(21,22) 2.9411 calculate D2E/DX2 analytically ! ! A1 A(2,1,21) 119.488 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 118.1039 calculate D2E/DX2 analytically ! ! A3 A(3,1,21) 120.9396 calculate D2E/DX2 analytically ! ! A4 A(3,1,22) 117.5728 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 113.1436 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 121.9386 calculate D2E/DX2 analytically ! ! A7 A(3,2,16) 113.9073 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 123.7971 calculate D2E/DX2 analytically ! ! A9 A(16,2,17) 113.9162 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 111.9389 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 124.4428 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 113.3786 calculate D2E/DX2 analytically ! ! A13 A(2,3,5) 124.5653 calculate D2E/DX2 analytically ! ! A14 A(4,3,5) 113.0845 calculate D2E/DX2 analytically ! ! A15 A(3,5,6) 120.6904 calculate D2E/DX2 analytically ! ! A16 A(3,5,10) 120.4637 calculate D2E/DX2 analytically ! ! A17 A(6,5,10) 118.6899 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.6253 calculate D2E/DX2 analytically ! ! A19 A(5,6,15) 119.6024 calculate D2E/DX2 analytically ! ! A20 A(7,6,15) 119.7722 calculate D2E/DX2 analytically ! ! A21 A(6,7,8) 120.237 calculate D2E/DX2 analytically ! ! A22 A(6,7,14) 119.6821 calculate D2E/DX2 analytically ! ! A23 A(8,7,14) 120.0809 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 119.5954 calculate D2E/DX2 analytically ! ! A25 A(7,8,13) 120.2039 calculate D2E/DX2 analytically ! ! A26 A(9,8,13) 120.2005 calculate D2E/DX2 analytically ! ! A27 A(8,9,10) 120.1132 calculate D2E/DX2 analytically ! ! A28 A(8,9,12) 120.1311 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 119.7556 calculate D2E/DX2 analytically ! ! A30 A(5,10,9) 120.7362 calculate D2E/DX2 analytically ! ! A31 A(5,10,11) 119.6132 calculate D2E/DX2 analytically ! ! A32 A(9,10,11) 119.6497 calculate D2E/DX2 analytically ! ! A33 A(2,17,18) 112.386 calculate D2E/DX2 analytically ! ! A34 A(2,17,19) 110.1775 calculate D2E/DX2 analytically ! ! A35 A(2,17,20) 110.0826 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 108.1526 calculate D2E/DX2 analytically ! ! A37 A(18,17,20) 108.1057 calculate D2E/DX2 analytically ! ! A38 A(19,17,20) 107.7961 calculate D2E/DX2 analytically ! ! D1 D(21,1,2,16) -143.5535 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,17) -1.7416 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,16) -2.8486 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,17) 138.9633 calculate D2E/DX2 analytically ! ! D5 D(21,1,3,4) 145.969 calculate D2E/DX2 analytically ! ! D6 D(21,1,3,5) 3.8965 calculate D2E/DX2 analytically ! ! D7 D(22,1,3,4) 3.8222 calculate D2E/DX2 analytically ! ! D8 D(22,1,3,5) -138.2503 calculate D2E/DX2 analytically ! ! D9 D(16,2,3,4) -1.3001 calculate D2E/DX2 analytically ! ! D10 D(16,2,3,5) 143.4413 calculate D2E/DX2 analytically ! ! D11 D(17,2,3,4) -147.4346 calculate D2E/DX2 analytically ! ! D12 D(17,2,3,5) -2.6932 calculate D2E/DX2 analytically ! ! D13 D(1,2,17,18) 42.3316 calculate D2E/DX2 analytically ! ! D14 D(1,2,17,19) 163.0175 calculate D2E/DX2 analytically ! ! D15 D(1,2,17,20) -78.2287 calculate D2E/DX2 analytically ! ! D16 D(3,2,17,18) -29.9906 calculate D2E/DX2 analytically ! ! D17 D(3,2,17,19) 90.6954 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,20) -150.5509 calculate D2E/DX2 analytically ! ! D19 D(16,2,17,18) -176.1224 calculate D2E/DX2 analytically ! ! D20 D(16,2,17,19) -55.4365 calculate D2E/DX2 analytically ! ! D21 D(16,2,17,20) 63.3173 calculate D2E/DX2 analytically ! ! D22 D(1,3,5,6) 57.088 calculate D2E/DX2 analytically ! ! D23 D(1,3,5,10) -127.5097 calculate D2E/DX2 analytically ! ! D24 D(2,3,5,6) 130.5574 calculate D2E/DX2 analytically ! ! D25 D(2,3,5,10) -54.0402 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,6) -84.612 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,10) 90.7903 calculate D2E/DX2 analytically ! ! D28 D(3,5,6,7) 176.0428 calculate D2E/DX2 analytically ! ! D29 D(3,5,6,15) -4.0841 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,7) 0.5602 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,15) -179.5666 calculate D2E/DX2 analytically ! ! D32 D(3,5,10,9) -176.0424 calculate D2E/DX2 analytically ! ! D33 D(3,5,10,11) 3.6008 calculate D2E/DX2 analytically ! ! D34 D(6,5,10,9) -0.5493 calculate D2E/DX2 analytically ! ! D35 D(6,5,10,11) 179.0939 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) -0.1607 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,14) 179.823 calculate D2E/DX2 analytically ! ! D38 D(15,6,7,8) 179.9664 calculate D2E/DX2 analytically ! ! D39 D(15,6,7,14) -0.0499 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,9) -0.2597 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,13) 179.917 calculate D2E/DX2 analytically ! ! D42 D(14,7,8,9) 179.7566 calculate D2E/DX2 analytically ! ! D43 D(14,7,8,13) -0.0666 calculate D2E/DX2 analytically ! ! D44 D(7,8,9,10) 0.2709 calculate D2E/DX2 analytically ! ! D45 D(7,8,9,12) -179.6353 calculate D2E/DX2 analytically ! ! D46 D(13,8,9,10) -179.9058 calculate D2E/DX2 analytically ! ! D47 D(13,8,9,12) 0.188 calculate D2E/DX2 analytically ! ! D48 D(8,9,10,5) 0.138 calculate D2E/DX2 analytically ! ! D49 D(8,9,10,11) -179.505 calculate D2E/DX2 analytically ! ! D50 D(12,9,10,5) -179.9554 calculate D2E/DX2 analytically ! ! D51 D(12,9,10,11) 0.4015 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 -0.002532 -0.047104 0.110905 2 6 0 -0.023076 0.032006 1.606544 3 6 0 1.306289 -0.092820 0.850010 4 1 0 1.848428 0.845210 0.773627 5 6 0 2.205717 -1.287497 0.905388 6 6 0 2.692896 -1.868136 -0.267945 7 6 0 3.592813 -2.926291 -0.213720 8 6 0 4.022388 -3.418397 1.014607 9 6 0 3.550226 -2.841747 2.188606 10 6 0 2.649611 -1.783164 2.133046 11 1 0 2.292768 -1.334216 3.052311 12 1 0 3.883634 -3.214318 3.150024 13 1 0 4.722762 -4.244020 1.056253 14 1 0 3.958734 -3.367148 -1.133458 15 1 0 2.363925 -1.490638 -1.228239 16 1 0 -0.225367 1.030641 1.977808 17 6 0 -0.612328 -1.068304 2.456766 18 1 0 -0.338256 -2.059509 2.100263 19 1 0 -0.269456 -0.971181 3.489361 20 1 0 -1.702573 -0.997696 2.458903 21 17 0 -0.645650 -1.491443 -0.696760 22 17 0 -0.378176 1.435049 -0.816259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497870 0.000000 3 C 1.503788 1.534645 0.000000 4 H 2.159046 2.203992 1.086117 0.000000 5 C 2.654457 2.683323 1.496426 2.166438 0.000000 6 C 3.274907 3.807985 2.514806 3.026590 1.396853 7 C 4.617532 5.013934 3.793187 4.271059 2.421174 8 C 5.327502 5.349902 4.296947 4.791923 2.802313 9 C 4.974834 4.622309 3.792585 4.300225 2.422818 10 C 3.759897 3.273423 2.511565 3.065659 1.396378 11 H 3.946762 3.052857 2.713731 3.184296 2.149195 12 H 5.862574 5.308797 4.655805 5.125338 3.400946 13 H 6.390320 6.411723 5.380269 5.851661 3.885783 14 H 5.316273 5.909032 4.657342 5.082747 3.399252 15 H 3.078508 4.006520 2.718751 3.119197 2.149107 16 H 2.167145 1.084450 2.209086 2.405216 3.526190 17 C 2.630165 1.510225 2.685950 3.542572 3.224314 18 H 2.849566 2.171988 2.852284 3.870264 2.914708 19 H 3.512711 2.147578 3.196978 3.893575 3.592137 20 H 3.050715 2.146512 3.529956 4.341206 4.215700 21 Cl 1.775398 2.830849 2.856346 3.720539 3.277006 22 Cl 1.788160 2.822162 2.819265 2.798824 4.129507 6 7 8 9 10 6 C 0.000000 7 C 1.390137 0.000000 8 C 2.411597 1.391219 0.000000 9 C 2.778053 2.404190 1.390588 0.000000 10 C 2.402884 2.775550 2.410272 1.390969 0.000000 11 H 3.386632 3.858987 3.389342 2.144724 1.083485 12 H 3.861681 3.388556 2.149630 1.083649 2.145986 13 H 3.393918 2.150820 1.083472 2.150217 3.393118 14 H 2.144410 1.083592 2.149619 3.388072 3.859126 15 H 1.083001 2.144881 3.390740 3.861041 3.386063 16 H 4.686425 5.919341 6.226164 5.412479 4.025803 17 C 4.357556 5.316656 5.392899 4.532535 3.355006 18 H 3.851352 4.643181 4.694725 3.967367 3.000798 19 H 4.867998 5.696699 5.525685 4.447578 3.319617 20 H 5.245333 6.237268 6.381298 5.573642 4.434484 21 Cl 3.386985 4.500743 5.332214 5.268210 4.353349 22 Cl 4.543475 5.929004 6.802424 6.538543 5.312513 11 12 13 14 15 11 H 0.000000 12 H 2.464789 0.000000 13 H 4.284399 2.479577 0.000000 14 H 4.942562 4.286865 2.479411 0.000000 15 H 4.283998 4.944671 4.285339 2.464486 0.000000 16 H 3.617749 6.023093 7.290767 6.821086 4.831150 17 C 2.977410 5.029876 6.364731 6.250520 4.755598 18 H 2.890455 4.501104 5.610343 5.534527 4.324849 19 H 2.624461 4.732332 6.446218 6.707362 5.427732 20 H 4.053163 6.049526 7.334233 7.111242 5.511299 21 Cl 4.765979 6.187120 6.282482 4.990924 3.056143 22 Cl 5.456062 7.450573 7.859879 6.478464 4.030941 16 17 18 19 20 16 H 0.000000 17 C 2.187398 0.000000 18 H 3.094635 1.088438 0.000000 19 H 2.508790 1.092359 1.766008 0.000000 20 H 2.554945 1.092531 1.765625 1.765325 0.000000 21 Cl 3.700117 3.181963 2.870632 4.235069 3.364385 22 Cl 2.827315 4.127263 4.551882 4.933572 4.289401 21 22 21 Cl 0.000000 22 Cl 2.941118 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 -1.548018 -0.020669 -0.079732 2 6 0 -1.222933 1.430237 -0.260852 3 6 0 -0.342693 0.347741 -0.900002 4 1 0 -0.521146 0.219675 -1.963677 5 6 0 1.071176 0.059672 -0.503415 6 6 0 1.484366 -1.247571 -0.235858 7 6 0 2.815790 -1.524431 0.052483 8 6 0 3.755724 -0.498991 0.074564 9 6 0 3.356429 0.804647 -0.198978 10 6 0 2.023873 1.080444 -0.487119 11 1 0 1.722469 2.097658 -0.707052 12 1 0 4.082375 1.609144 -0.189964 13 1 0 4.793048 -0.715187 0.300680 14 1 0 3.119018 -2.543709 0.260562 15 1 0 0.759074 -2.051683 -0.251555 16 1 0 -1.882461 1.930590 -0.961352 17 6 0 -0.780939 2.299906 0.892013 18 1 0 -0.068004 1.795877 1.541918 19 1 0 -0.313263 3.213218 0.517332 20 1 0 -1.644205 2.590146 1.495467 21 17 0 -1.369167 -0.762863 1.523140 22 17 0 -2.967513 -0.680174 -0.944374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2981387 0.4484123 0.4154159 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 862.0031310022 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= 2.07D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273128/Gau-205725.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) = -1307.61339287 A.U. after 1 cycles NFock= 1 Conv=0.38D-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 0.14961020D+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= 1.63D+02 5.83D+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= 3.78D+01 1.23D+00. 66 vectors produced by pass 2 Test12= 2.62D-14 1.45D-09 XBig12= 4.00D-01 6.94D-02. 66 vectors produced by pass 3 Test12= 2.62D-14 1.45D-09 XBig12= 1.55D-03 4.46D-03. 66 vectors produced by pass 4 Test12= 2.62D-14 1.45D-09 XBig12= 5.06D-06 3.26D-04. 63 vectors produced by pass 5 Test12= 2.62D-14 1.45D-09 XBig12= 9.14D-09 1.03D-05. 23 vectors produced by pass 6 Test12= 2.62D-14 1.45D-09 XBig12= 1.16D-11 3.67D-07. 3 vectors produced by pass 7 Test12= 2.62D-14 1.45D-09 XBig12= 1.55D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 4.55D-15 Solved reduced A of dimension 419 with 69 vectors. Isotropic polarizability for W= 0.000000 140.59 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 -- -101.55890-101.55629 -10.29852 -10.21079 -10.21000 Alpha occ. eigenvalues -- -10.19603 -10.18265 -10.18185 -10.18120 -10.18069 Alpha occ. eigenvalues -- -10.18036 -10.17781 -9.47326 -9.47058 -7.23816 Alpha occ. eigenvalues -- -7.23540 -7.22790 -7.22767 -7.22530 -7.22503 Alpha occ. eigenvalues -- -0.94135 -0.87029 -0.83600 -0.82802 -0.76796 Alpha occ. eigenvalues -- -0.75764 -0.73076 -0.64188 -0.61781 -0.57944 Alpha occ. eigenvalues -- -0.57363 -0.52688 -0.51751 -0.48379 -0.46833 Alpha occ. eigenvalues -- -0.45626 -0.44013 -0.43293 -0.41990 -0.41452 Alpha occ. eigenvalues -- -0.39720 -0.38645 -0.37331 -0.36456 -0.35700 Alpha occ. eigenvalues -- -0.35229 -0.32289 -0.30889 -0.30463 -0.28465 Alpha occ. eigenvalues -- -0.26443 -0.25746 Alpha virt. eigenvalues -- -0.03061 -0.02251 -0.01749 -0.01106 0.00590 Alpha virt. eigenvalues -- 0.01610 0.02136 0.02388 0.03253 0.03565 Alpha virt. eigenvalues -- 0.04214 0.05144 0.05620 0.06012 0.06367 Alpha virt. eigenvalues -- 0.07294 0.07899 0.08350 0.09037 0.09255 Alpha virt. eigenvalues -- 0.09550 0.10148 0.10523 0.11117 0.11479 Alpha virt. eigenvalues -- 0.11986 0.12330 0.12864 0.13109 0.13574 Alpha virt. eigenvalues -- 0.14334 0.14533 0.14960 0.15535 0.15593 Alpha virt. eigenvalues -- 0.16362 0.16582 0.17423 0.18281 0.18507 Alpha virt. eigenvalues -- 0.18891 0.19241 0.19464 0.19878 0.20068 Alpha virt. eigenvalues -- 0.21167 0.21460 0.21783 0.22110 0.22491 Alpha virt. eigenvalues -- 0.22549 0.22847 0.24209 0.24664 0.25199 Alpha virt. eigenvalues -- 0.25345 0.25980 0.26403 0.26541 0.26954 Alpha virt. eigenvalues -- 0.27782 0.28254 0.29130 0.29223 0.30199 Alpha virt. eigenvalues -- 0.31336 0.31799 0.32126 0.33008 0.34977 Alpha virt. eigenvalues -- 0.35562 0.36550 0.37334 0.38958 0.41238 Alpha virt. eigenvalues -- 0.42049 0.43099 0.43850 0.44251 0.44664 Alpha virt. eigenvalues -- 0.45246 0.46682 0.47637 0.48358 0.49297 Alpha virt. eigenvalues -- 0.49735 0.50295 0.50535 0.50992 0.51265 Alpha virt. eigenvalues -- 0.51633 0.53153 0.53313 0.53964 0.54840 Alpha virt. eigenvalues -- 0.54999 0.55315 0.57431 0.58459 0.59569 Alpha virt. eigenvalues -- 0.60201 0.60954 0.61574 0.62356 0.63776 Alpha virt. eigenvalues -- 0.63957 0.64189 0.64405 0.64876 0.65690 Alpha virt. eigenvalues -- 0.66277 0.67030 0.68346 0.68434 0.69410 Alpha virt. eigenvalues -- 0.70105 0.70601 0.71658 0.73229 0.73937 Alpha virt. eigenvalues -- 0.74887 0.74993 0.76395 0.76941 0.77558 Alpha virt. eigenvalues -- 0.78298 0.79150 0.79624 0.80186 0.81025 Alpha virt. eigenvalues -- 0.81480 0.82451 0.83122 0.84209 0.85855 Alpha virt. eigenvalues -- 0.86632 0.87516 0.88130 0.88759 0.91415 Alpha virt. eigenvalues -- 0.94788 0.95454 0.97430 0.98097 1.01563 Alpha virt. eigenvalues -- 1.02583 1.04151 1.04654 1.08394 1.09872 Alpha virt. eigenvalues -- 1.12551 1.13128 1.15826 1.18062 1.18694 Alpha virt. eigenvalues -- 1.19074 1.20577 1.21978 1.23727 1.23990 Alpha virt. eigenvalues -- 1.26616 1.27302 1.28885 1.30089 1.30755 Alpha virt. eigenvalues -- 1.31485 1.32829 1.33081 1.34849 1.35058 Alpha virt. eigenvalues -- 1.36088 1.36695 1.38669 1.39343 1.41038 Alpha virt. eigenvalues -- 1.42197 1.45439 1.46449 1.48846 1.49638 Alpha virt. eigenvalues -- 1.51346 1.52935 1.54260 1.55822 1.57145 Alpha virt. eigenvalues -- 1.59919 1.61490 1.62949 1.64794 1.67436 Alpha virt. eigenvalues -- 1.70337 1.75527 1.77530 1.78723 1.83049 Alpha virt. eigenvalues -- 1.83819 1.90592 1.91525 1.94584 1.97864 Alpha virt. eigenvalues -- 2.00368 2.09723 2.11161 2.15190 2.20984 Alpha virt. eigenvalues -- 2.21212 2.22088 2.25391 2.26428 2.28194 Alpha virt. eigenvalues -- 2.31667 2.33244 2.33858 2.34972 2.35848 Alpha virt. eigenvalues -- 2.36435 2.37526 2.38923 2.39772 2.41404 Alpha virt. eigenvalues -- 2.43599 2.44686 2.47349 2.50693 2.52488 Alpha virt. eigenvalues -- 2.53659 2.56006 2.57139 2.58144 2.58945 Alpha virt. eigenvalues -- 2.60656 2.65258 2.66539 2.66922 2.69605 Alpha virt. eigenvalues -- 2.70420 2.72053 2.73824 2.75338 2.75659 Alpha virt. eigenvalues -- 2.77123 2.78680 2.80174 2.82702 2.84318 Alpha virt. eigenvalues -- 2.84673 2.87043 2.88955 2.90414 2.91731 Alpha virt. eigenvalues -- 2.93915 2.96252 2.97282 3.01058 3.05303 Alpha virt. eigenvalues -- 3.06720 3.08914 3.12131 3.12927 3.14483 Alpha virt. eigenvalues -- 3.18173 3.19987 3.20639 3.23191 3.27063 Alpha virt. eigenvalues -- 3.28376 3.29265 3.30256 3.31126 3.31755 Alpha virt. eigenvalues -- 3.33067 3.33781 3.35164 3.39296 3.41203 Alpha virt. eigenvalues -- 3.42645 3.43515 3.44211 3.45062 3.48478 Alpha virt. eigenvalues -- 3.48700 3.49645 3.49900 3.54259 3.54529 Alpha virt. eigenvalues -- 3.57426 3.57729 3.58483 3.60522 3.60630 Alpha virt. eigenvalues -- 3.62106 3.64378 3.66157 3.67241 3.70169 Alpha virt. eigenvalues -- 3.71612 3.74100 3.74827 3.75549 3.77173 Alpha virt. eigenvalues -- 3.77959 3.79963 3.82211 3.84994 3.85219 Alpha virt. eigenvalues -- 3.88163 3.89357 3.90820 3.91461 3.93035 Alpha virt. eigenvalues -- 3.95408 3.96889 3.99452 4.04095 4.12023 Alpha virt. eigenvalues -- 4.15422 4.22119 4.25713 4.28448 4.40729 Alpha virt. eigenvalues -- 4.49103 4.53569 4.57417 4.65305 4.78448 Alpha virt. eigenvalues -- 4.82690 5.01366 5.29790 9.82210 9.88467 Alpha virt. eigenvalues -- 23.64119 23.68603 23.84111 24.00200 24.00759 Alpha virt. eigenvalues -- 24.02023 24.08616 24.10095 24.11138 24.22150 Alpha virt. eigenvalues -- 25.97638 26.02876 26.08558 26.31883 27.49903 Alpha virt. eigenvalues -- 27.62801 215.82983 215.89780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 14.378032 -3.644370 -3.462191 -0.048712 0.834223 0.465793 2 C -3.644370 9.002404 -0.931639 -0.047611 0.581684 -0.007065 3 C -3.462191 -0.931639 12.483571 0.465843 -2.783518 -1.068214 4 H -0.048712 -0.047611 0.465843 0.565209 -0.025193 0.012884 5 C 0.834223 0.581684 -2.783518 -0.025193 10.132325 -0.536769 6 C 0.465793 -0.007065 -1.068214 0.012884 -0.536769 12.445103 7 C -0.256625 0.514242 -0.909023 0.028547 0.891167 -3.870584 8 C -0.041373 -0.090526 0.047668 -0.005323 -1.389261 0.999085 9 C -0.532839 0.250114 -0.099251 -0.000408 -0.096739 -1.147412 10 C -1.079362 -0.284489 2.532302 -0.083491 -2.439977 -1.168764 11 H 0.011048 -0.000294 0.018111 0.000837 -0.108179 0.003529 12 H -0.000099 -0.000819 0.001920 0.000010 0.028168 -0.003169 13 H 0.000020 -0.000079 0.000054 -0.000000 -0.000233 0.011704 14 H -0.001156 -0.000019 0.004951 0.000009 0.027545 -0.057095 15 H 0.010393 -0.002589 0.005037 0.000970 -0.128209 0.530233 16 H 0.038384 0.366221 -0.043450 -0.009531 0.023934 0.006134 17 C -0.168212 -0.008216 0.209383 0.004685 -0.159021 0.058746 18 H 0.010803 -0.113898 0.035271 -0.000250 0.001577 -0.026997 19 H 0.031866 -0.013074 -0.067020 0.000236 0.031580 0.004695 20 H -0.011884 -0.043427 0.045154 -0.000249 -0.027904 -0.003293 21 Cl 1.526983 -0.745619 -0.489222 0.009902 0.027185 -0.056203 22 Cl -3.141781 1.502724 0.805270 0.012514 -0.154385 -0.067018 7 8 9 10 11 12 1 C -0.256625 -0.041373 -0.532839 -1.079362 0.011048 -0.000099 2 C 0.514242 -0.090526 0.250114 -0.284489 -0.000294 -0.000819 3 C -0.909023 0.047668 -0.099251 2.532302 0.018111 0.001920 4 H 0.028547 -0.005323 -0.000408 -0.083491 0.000837 0.000010 5 C 0.891167 -1.389261 -0.096739 -2.439977 -0.108179 0.028168 6 C -3.870584 0.999085 -1.147412 -1.168764 0.003529 -0.003169 7 C 11.080196 -0.551397 1.031108 -2.273007 -0.011320 0.018254 8 C -0.551397 6.008932 0.212935 0.596865 0.028777 -0.071355 9 C 1.031108 0.212935 6.979525 -0.698697 -0.085242 0.416973 10 C -2.273007 0.596865 -0.698697 10.847003 0.483130 -0.053902 11 H -0.011320 0.028777 -0.085242 0.483130 0.588239 -0.006317 12 H 0.018254 -0.071355 0.416973 -0.053902 -0.006317 0.591353 13 H -0.059720 0.423624 -0.067810 0.028659 -0.000439 -0.005691 14 H 0.419228 -0.073541 0.022618 -0.007112 0.000111 -0.000434 15 H -0.101548 0.036123 -0.016096 0.013119 -0.000434 0.000103 16 H -0.000111 0.000340 -0.003197 -0.002370 -0.000742 -0.000000 17 C -0.055577 0.018818 0.057857 -0.038618 -0.007506 0.000153 18 H 0.004321 -0.001440 -0.005061 0.024988 -0.000969 0.000013 19 H -0.002074 0.000330 -0.003873 -0.013304 0.000217 0.000009 20 H -0.001615 0.000429 -0.003512 0.011755 0.000290 -0.000002 21 Cl 0.190117 -0.046289 -0.166939 -0.317365 0.003288 -0.000038 22 Cl 0.139508 -0.006117 0.079320 0.242570 -0.001084 -0.000024 13 14 15 16 17 18 1 C 0.000020 -0.001156 0.010393 0.038384 -0.168212 0.010803 2 C -0.000079 -0.000019 -0.002589 0.366221 -0.008216 -0.113898 3 C 0.000054 0.004951 0.005037 -0.043450 0.209383 0.035271 4 H -0.000000 0.000009 0.000970 -0.009531 0.004685 -0.000250 5 C -0.000233 0.027545 -0.128209 0.023934 -0.159021 0.001577 6 C 0.011704 -0.057095 0.530233 0.006134 0.058746 -0.026997 7 C -0.059720 0.419228 -0.101548 -0.000111 -0.055577 0.004321 8 C 0.423624 -0.073541 0.036123 0.000340 0.018818 -0.001440 9 C -0.067810 0.022618 -0.016096 -0.003197 0.057857 -0.005061 10 C 0.028659 -0.007112 0.013119 -0.002370 -0.038618 0.024988 11 H -0.000439 0.000111 -0.000434 -0.000742 -0.007506 -0.000969 12 H -0.005691 -0.000434 0.000103 -0.000000 0.000153 0.000013 13 H 0.590770 -0.005677 -0.000424 0.000000 -0.000100 0.000004 14 H -0.005677 0.589084 -0.005627 -0.000001 -0.000053 -0.000005 15 H -0.000424 -0.005627 0.562576 -0.000031 0.000395 -0.000028 16 H 0.000000 -0.000001 -0.000031 0.575689 -0.046067 0.006979 17 C -0.000100 -0.000053 0.000395 -0.046067 5.596518 0.436278 18 H 0.000004 -0.000005 -0.000028 0.006979 0.436278 0.521417 19 H 0.000000 -0.000000 -0.000000 -0.005610 0.406596 -0.030071 20 H -0.000000 0.000000 -0.000008 -0.003525 0.385704 -0.024463 21 Cl 0.000011 0.000454 -0.002762 0.010646 0.018500 0.012157 22 Cl 0.000008 0.000008 -0.003699 -0.020264 -0.070557 -0.001277 19 20 21 22 1 C 0.031866 -0.011884 1.526983 -3.141781 2 C -0.013074 -0.043427 -0.745619 1.502724 3 C -0.067020 0.045154 -0.489222 0.805270 4 H 0.000236 -0.000249 0.009902 0.012514 5 C 0.031580 -0.027904 0.027185 -0.154385 6 C 0.004695 -0.003293 -0.056203 -0.067018 7 C -0.002074 -0.001615 0.190117 0.139508 8 C 0.000330 0.000429 -0.046289 -0.006117 9 C -0.003873 -0.003512 -0.166939 0.079320 10 C -0.013304 0.011755 -0.317365 0.242570 11 H 0.000217 0.000290 0.003288 -0.001084 12 H 0.000009 -0.000002 -0.000038 -0.000024 13 H 0.000000 -0.000000 0.000011 0.000008 14 H -0.000000 0.000000 0.000454 0.000008 15 H -0.000000 -0.000008 -0.002762 -0.003699 16 H -0.005610 -0.003525 0.010646 -0.020264 17 C 0.406596 0.385704 0.018500 -0.070557 18 H -0.030071 -0.024463 0.012157 -0.001277 19 H 0.560131 -0.031123 -0.000217 -0.002338 20 H -0.031123 0.554685 0.016850 -0.002052 21 Cl -0.000217 0.016850 17.731000 -0.523608 22 Cl -0.002338 -0.002052 -0.523608 18.442076 Mulliken charges: 1 1 C 1.081059 2 C -0.283655 3 C -0.801005 4 H 0.119121 5 C 1.269999 6 C -0.525327 7 C -0.224085 8 C -0.097304 9 C -0.123375 10 C -0.319933 11 H 0.084947 12 H 0.084892 13 H 0.085321 14 H 0.086710 15 H 0.102508 16 H 0.106570 17 C -0.639705 18 H 0.150653 19 H 0.133045 20 H 0.138188 21 Cl -0.198831 22 Cl -0.229795 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.081059 2 C -0.177085 3 C -0.681883 5 C 1.269999 6 C -0.422819 7 C -0.137376 8 C -0.011982 9 C -0.038482 10 C -0.234986 17 C -0.217820 21 Cl -0.198831 22 Cl -0.229795 APT charges: 1 1 C 0.651060 2 C 0.009536 3 C -0.013058 4 H -0.025834 5 C 0.069316 6 C -0.065410 7 C -0.015035 8 C -0.039635 9 C -0.023213 10 C -0.070973 11 H 0.038904 12 H 0.025495 13 H 0.031459 14 H 0.027366 15 H 0.046937 16 H -0.011585 17 C 0.037059 18 H 0.016710 19 H -0.006824 20 H -0.006233 21 Cl -0.304816 22 Cl -0.371225 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.651060 2 C -0.002049 3 C -0.038892 5 C 0.069316 6 C -0.018473 7 C 0.012331 8 C -0.008177 9 C 0.002282 10 C -0.032069 17 C 0.040712 21 Cl -0.304816 22 Cl -0.371225 Electronic spatial extent (au): = 2803.5582 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6728 Y= 1.6906 Z= -0.4940 Tot= 2.4290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.6933 YY= -79.7586 ZZ= -87.7365 XY= -3.0603 XZ= 1.6690 YZ= -0.9462 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2972 YY= 4.6375 ZZ= -3.3404 XY= -3.0603 XZ= 1.6690 YZ= -0.9462 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.9646 YYY= -1.7355 ZZZ= 4.5187 XYY= -0.2678 XXY= 2.6894 XXZ= 6.5599 XZZ= -16.0647 YZZ= -0.3839 YYZ= 1.7409 XYZ= -3.2691 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2477.6244 YYYY= -744.3911 ZZZZ= -452.8571 XXXY= 6.6555 XXXZ= 39.3614 YYYX= -1.0597 YYYZ= -10.6947 ZZZX= 8.3801 ZZZY= -8.1774 XXYY= -529.4068 XXZZ= -540.6155 YYZZ= -209.2740 XXYZ= -7.6586 YYXZ= 3.6256 ZZXY= 5.8844 N-N= 8.620031310022D+02 E-N=-4.809366576484D+03 KE= 1.303698554418D+03 Exact polarizability: 173.306 1.426 139.782 8.567 -3.555 108.695 Approx polarizability: 243.631 6.155 230.787 18.150 -12.659 177.636 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 --- -4.5522 -1.4214 -0.0037 -0.0014 -0.0012 4.7776 Low frequencies --- 39.6334 82.0709 99.7490 Diagonal vibrational polarizability: 7.6529643 2.4055002 10.5842915 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 -- 39.6327 82.0706 99.7486 Red. masses -- 4.3708 7.1959 5.4525 Frc consts -- 0.0040 0.0286 0.0320 IR Inten -- 0.1493 0.0670 0.7424 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.02 -0.02 -0.05 0.03 0.04 -0.02 2 6 -0.03 0.02 -0.07 0.04 -0.03 -0.05 -0.09 0.08 0.06 3 6 -0.00 0.02 -0.03 -0.04 -0.04 -0.15 -0.02 0.18 -0.01 4 1 -0.01 -0.02 -0.03 -0.09 -0.02 -0.14 -0.03 0.24 -0.02 5 6 -0.01 0.01 -0.02 -0.03 -0.03 -0.15 -0.03 0.12 -0.03 6 6 -0.01 -0.04 -0.22 -0.03 -0.01 -0.05 -0.17 0.09 0.07 7 6 -0.03 -0.08 -0.20 -0.06 0.05 0.17 -0.21 -0.04 0.11 8 6 -0.04 -0.07 0.03 -0.10 0.09 0.28 -0.11 -0.13 0.04 9 6 -0.04 -0.03 0.24 -0.10 0.06 0.13 0.04 -0.11 -0.07 10 6 -0.02 0.01 0.21 -0.06 -0.00 -0.09 0.07 0.02 -0.10 11 1 -0.02 0.05 0.36 -0.07 -0.02 -0.17 0.18 0.04 -0.17 12 1 -0.05 -0.02 0.42 -0.13 0.08 0.19 0.13 -0.19 -0.13 13 1 -0.05 -0.10 0.05 -0.13 0.14 0.47 -0.13 -0.23 0.07 14 1 -0.03 -0.11 -0.36 -0.06 0.07 0.26 -0.33 -0.05 0.19 15 1 -0.01 -0.04 -0.39 0.00 -0.03 -0.11 -0.26 0.17 0.11 16 1 -0.04 -0.04 -0.10 -0.01 -0.00 0.03 -0.13 0.06 0.09 17 6 -0.08 0.09 -0.10 0.17 -0.06 -0.07 -0.14 0.05 0.10 18 1 -0.07 0.15 -0.07 0.20 -0.09 -0.13 -0.07 0.08 0.05 19 1 -0.12 0.09 -0.14 0.18 -0.07 -0.10 -0.22 0.11 0.13 20 1 -0.10 0.08 -0.13 0.23 -0.02 -0.01 -0.14 -0.05 0.14 21 17 0.08 0.08 0.02 0.19 -0.10 -0.11 0.15 -0.01 -0.05 22 17 0.02 -0.07 0.05 -0.13 0.10 0.11 0.10 -0.10 -0.02 4 5 6 A A A Frequencies -- 158.1274 184.5976 215.8420 Red. masses -- 4.0596 1.7258 1.8024 Frc consts -- 0.0598 0.0346 0.0495 IR Inten -- 0.1419 0.1225 0.1617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.00 0.01 0.04 -0.00 -0.00 0.03 2 6 0.04 0.01 0.04 -0.00 0.02 0.02 -0.01 -0.00 -0.01 3 6 -0.03 0.01 -0.04 -0.02 0.02 0.02 -0.02 -0.02 0.02 4 1 -0.12 0.01 -0.03 -0.03 -0.02 0.03 0.01 -0.07 0.02 5 6 -0.03 0.01 -0.12 -0.03 0.03 0.01 -0.04 0.01 0.07 6 6 -0.04 0.01 -0.13 -0.04 0.03 -0.00 -0.04 0.01 0.07 7 6 -0.06 0.02 -0.02 -0.04 0.01 -0.02 -0.03 0.00 -0.01 8 6 -0.08 0.03 0.08 -0.04 0.00 -0.01 -0.03 -0.00 -0.07 9 6 -0.06 0.03 0.03 -0.02 0.01 0.00 -0.04 0.01 0.00 10 6 -0.04 0.02 -0.08 -0.02 0.03 0.01 -0.05 0.02 0.07 11 1 -0.03 0.01 -0.10 -0.01 0.03 0.01 -0.06 0.02 0.10 12 1 -0.07 0.03 0.10 -0.01 -0.00 0.01 -0.04 0.01 -0.02 13 1 -0.10 0.05 0.19 -0.04 -0.01 -0.03 -0.01 -0.01 -0.15 14 1 -0.07 0.02 -0.01 -0.05 0.00 -0.03 -0.02 0.00 -0.03 15 1 -0.04 0.01 -0.17 -0.05 0.04 -0.01 -0.05 0.01 0.10 16 1 0.02 0.12 0.14 -0.03 0.01 0.03 -0.05 -0.04 0.01 17 6 0.23 -0.16 0.10 0.12 0.08 -0.07 0.10 0.06 -0.10 18 1 0.42 -0.23 -0.15 -0.22 -0.08 0.18 0.50 0.26 -0.39 19 1 0.09 -0.07 0.15 0.58 -0.20 -0.17 -0.35 0.24 -0.22 20 1 0.36 -0.32 0.36 0.12 0.57 -0.31 0.22 -0.26 0.24 21 17 -0.08 0.10 0.07 -0.02 -0.07 0.01 0.02 -0.05 0.01 22 17 0.09 -0.09 -0.04 0.05 -0.02 -0.01 0.03 0.02 -0.03 7 8 9 A A A Frequencies -- 225.8547 238.9157 295.7036 Red. masses -- 4.6876 6.2343 5.6864 Frc consts -- 0.1409 0.2097 0.2930 IR Inten -- 0.4697 0.8793 0.8321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.05 0.02 -0.02 0.12 0.03 -0.17 0.02 2 6 0.03 0.01 0.00 -0.01 -0.03 0.08 -0.10 -0.18 -0.08 3 6 -0.03 -0.05 0.01 -0.04 -0.08 0.06 0.00 -0.06 -0.05 4 1 0.04 0.00 -0.00 -0.15 -0.09 0.08 0.01 -0.22 -0.04 5 6 -0.09 -0.10 0.13 -0.04 -0.15 -0.10 0.03 0.16 -0.01 6 6 -0.04 -0.08 0.15 0.02 -0.14 -0.13 -0.05 0.15 0.01 7 6 0.01 -0.01 0.01 0.02 -0.02 -0.00 -0.09 0.02 -0.01 8 6 -0.03 0.04 -0.13 -0.07 0.06 0.10 -0.01 -0.06 -0.03 9 6 -0.13 0.03 -0.02 -0.12 0.01 -0.04 0.08 -0.01 0.03 10 6 -0.16 -0.04 0.12 -0.11 -0.10 -0.16 0.10 0.12 0.04 11 1 -0.25 -0.06 0.16 -0.18 -0.13 -0.22 0.19 0.16 0.06 12 1 -0.17 0.07 -0.07 -0.17 0.06 -0.03 0.16 -0.08 0.05 13 1 0.01 0.08 -0.29 -0.09 0.15 0.27 -0.02 -0.15 -0.07 14 1 0.09 0.01 -0.01 0.09 0.01 0.05 -0.18 -0.01 -0.03 15 1 -0.00 -0.11 0.21 0.08 -0.18 -0.16 -0.13 0.22 0.00 16 1 0.10 0.09 -0.01 -0.04 -0.12 0.05 -0.22 -0.23 -0.00 17 6 0.05 -0.12 0.10 -0.17 0.13 0.02 -0.03 -0.24 -0.11 18 1 -0.21 -0.33 0.22 -0.19 0.28 0.16 -0.14 -0.35 -0.07 19 1 0.38 -0.24 0.21 -0.23 0.14 -0.04 0.13 -0.32 -0.09 20 1 0.02 0.10 -0.06 -0.27 0.12 -0.12 -0.01 -0.10 -0.15 21 17 0.16 0.12 -0.04 0.07 -0.03 0.15 0.06 0.02 0.17 22 17 -0.01 -0.01 -0.09 0.13 0.13 -0.13 -0.04 0.11 -0.09 10 11 12 A A A Frequencies -- 332.4481 417.1411 456.3156 Red. masses -- 6.7714 2.8733 4.2862 Frc consts -- 0.4409 0.2946 0.5258 IR Inten -- 2.1179 0.0517 5.4486 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.05 0.00 0.00 -0.00 0.12 -0.08 -0.06 2 6 0.14 -0.03 -0.18 -0.02 0.00 0.00 0.26 -0.05 0.07 3 6 0.09 -0.06 -0.13 -0.00 0.00 -0.00 0.12 -0.02 -0.09 4 1 0.08 -0.18 -0.11 -0.00 0.00 -0.00 0.05 0.18 -0.11 5 6 -0.02 -0.01 -0.02 -0.00 -0.00 0.00 0.08 -0.02 -0.17 6 6 -0.10 -0.01 0.06 -0.03 0.03 0.20 -0.05 0.01 0.04 7 6 -0.11 -0.00 0.01 0.04 -0.03 -0.20 -0.08 0.00 0.05 8 6 -0.12 0.02 -0.11 0.00 -0.00 0.00 -0.06 -0.00 -0.14 9 6 -0.11 0.04 -0.00 -0.04 0.03 0.19 -0.04 0.05 0.08 10 6 -0.10 0.04 0.05 0.04 -0.04 -0.20 -0.01 0.06 0.01 11 1 -0.17 0.03 0.09 0.08 -0.08 -0.45 -0.07 0.07 0.14 12 1 -0.09 0.03 0.02 -0.08 0.07 0.43 -0.03 0.04 0.25 13 1 -0.10 0.01 -0.22 0.00 0.00 0.01 -0.04 -0.04 -0.25 14 1 -0.07 0.02 0.04 0.09 -0.07 -0.44 -0.08 0.03 0.19 15 1 -0.14 0.03 0.09 -0.07 0.06 0.45 -0.13 0.08 0.19 16 1 0.09 -0.06 -0.16 -0.02 -0.00 0.00 0.29 -0.02 0.06 17 6 -0.12 -0.15 -0.02 -0.01 -0.00 -0.00 0.02 0.14 0.09 18 1 -0.27 -0.22 0.10 -0.01 -0.02 -0.01 -0.01 0.39 0.31 19 1 -0.08 -0.05 0.28 -0.00 -0.01 -0.00 -0.12 0.19 0.03 20 1 -0.30 -0.32 -0.19 -0.00 0.00 0.01 -0.16 0.06 -0.13 21 17 -0.09 -0.03 -0.04 0.00 0.00 -0.01 -0.01 -0.01 0.07 22 17 0.21 0.10 0.18 0.01 0.00 0.00 -0.10 -0.05 -0.05 13 14 15 A A A Frequencies -- 472.0883 496.2542 576.0476 Red. masses -- 3.6395 4.3809 4.4921 Frc consts -- 0.4779 0.6357 0.8782 IR Inten -- 6.4836 1.4816 16.0859 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 0.12 -0.24 -0.04 0.13 -0.03 -0.21 2 6 0.18 -0.01 -0.06 -0.10 -0.24 0.25 -0.09 0.05 -0.02 3 6 0.11 -0.06 0.13 0.06 -0.01 0.02 0.11 0.29 -0.17 4 1 0.27 -0.11 0.11 0.12 0.22 -0.01 0.30 0.54 -0.24 5 6 0.03 0.06 0.25 0.02 -0.00 0.06 -0.03 -0.06 0.10 6 6 -0.05 0.01 -0.04 -0.01 -0.02 -0.01 -0.04 -0.11 0.03 7 6 -0.07 -0.03 -0.12 -0.02 -0.02 -0.02 0.02 0.01 -0.05 8 6 -0.15 0.04 0.14 -0.05 0.01 0.02 -0.01 0.06 0.06 9 6 -0.01 0.03 -0.11 -0.02 0.02 -0.03 0.00 0.02 -0.06 10 6 0.00 0.08 -0.06 -0.01 0.02 -0.00 -0.02 -0.11 0.05 11 1 -0.01 0.03 -0.27 -0.04 0.00 -0.05 -0.09 -0.16 -0.09 12 1 0.09 -0.05 -0.30 0.01 -0.01 -0.08 -0.03 0.05 -0.23 13 1 -0.18 0.04 0.29 -0.06 0.02 0.04 -0.01 0.06 0.06 14 1 0.00 -0.06 -0.34 0.02 -0.02 -0.07 0.14 0.02 -0.18 15 1 -0.09 0.05 -0.27 -0.03 -0.01 -0.07 0.04 -0.18 -0.06 16 1 0.31 0.01 -0.17 -0.19 -0.31 0.29 -0.17 0.03 0.03 17 6 0.01 -0.00 0.00 0.02 0.03 0.00 -0.00 -0.02 -0.03 18 1 -0.01 0.05 0.07 0.13 0.30 0.08 0.01 -0.12 -0.14 19 1 -0.05 0.07 0.10 -0.04 -0.12 -0.45 0.07 -0.06 -0.05 20 1 -0.10 -0.13 -0.09 0.12 0.31 0.02 0.10 0.05 0.07 21 17 0.01 -0.01 0.00 -0.03 0.10 -0.12 -0.01 -0.04 0.12 22 17 -0.05 -0.02 -0.01 0.03 0.04 0.04 -0.03 -0.00 0.00 16 17 18 A A A Frequencies -- 635.2026 644.7187 712.0840 Red. masses -- 5.6911 4.3215 1.8029 Frc consts -- 1.3529 1.0583 0.5386 IR Inten -- 2.7955 4.4177 41.9562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.07 -0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 -0.04 -0.00 -0.01 0.13 -0.05 0.02 -0.01 0.01 -0.00 3 6 0.05 0.01 0.16 -0.13 -0.10 -0.18 -0.00 -0.01 -0.00 4 1 0.02 -0.05 0.17 -0.16 -0.13 -0.17 -0.05 -0.02 0.01 5 6 0.07 -0.14 -0.02 -0.18 0.01 0.02 0.03 -0.02 -0.10 6 6 -0.22 -0.20 -0.06 -0.11 0.10 0.04 -0.01 -0.01 0.08 7 6 -0.18 0.19 -0.02 -0.04 0.21 -0.10 0.03 -0.04 -0.14 8 6 -0.05 0.12 -0.10 0.16 0.02 0.12 -0.03 0.01 0.07 9 6 0.25 0.22 0.06 0.11 -0.05 -0.04 0.04 -0.01 -0.14 10 6 0.18 -0.16 0.01 0.02 -0.16 0.10 -0.00 0.03 0.08 11 1 -0.05 -0.21 0.10 0.15 -0.15 -0.04 -0.09 0.09 0.49 12 1 0.18 0.28 0.22 0.01 0.04 -0.33 -0.00 0.02 0.17 13 1 -0.14 -0.21 -0.01 0.13 -0.16 0.06 -0.13 0.09 0.58 14 1 -0.00 0.29 0.20 -0.12 0.13 -0.37 -0.00 0.01 0.16 15 1 -0.20 -0.22 0.07 0.06 -0.05 -0.07 -0.10 0.06 0.49 16 1 0.05 -0.03 -0.11 0.03 0.01 0.16 -0.02 -0.00 0.01 17 6 -0.02 -0.05 -0.05 0.03 0.06 0.07 -0.00 0.00 -0.00 18 1 0.01 -0.11 -0.12 -0.02 0.25 0.27 -0.00 -0.02 -0.01 19 1 0.02 -0.07 -0.06 -0.10 0.12 0.06 0.01 -0.00 0.01 20 1 0.05 -0.01 0.03 -0.16 -0.04 -0.15 0.01 0.01 0.01 21 17 0.01 0.01 -0.03 -0.00 0.01 0.00 0.00 0.00 -0.00 22 17 -0.00 0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 19 20 21 A A A Frequencies -- 734.4333 775.3112 783.7814 Red. masses -- 2.3484 3.9607 2.7035 Frc consts -- 0.7463 1.4027 0.9785 IR Inten -- 13.8238 86.3714 3.9484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.06 0.36 -0.02 0.25 0.03 -0.01 -0.13 2 6 0.09 -0.04 -0.00 -0.02 0.07 -0.05 -0.10 0.04 -0.02 3 6 0.02 0.10 0.12 0.07 0.06 0.03 -0.03 -0.16 -0.12 4 1 0.15 0.32 0.07 -0.06 -0.43 0.11 0.14 -0.32 -0.13 5 6 -0.08 0.03 0.07 -0.04 0.01 0.04 -0.02 0.02 0.18 6 6 0.01 0.07 -0.08 -0.01 0.04 -0.03 0.01 -0.02 -0.06 7 6 -0.00 0.08 -0.01 -0.01 0.07 -0.01 -0.01 -0.01 0.00 8 6 0.10 -0.03 -0.07 0.07 -0.01 -0.02 -0.00 -0.01 -0.10 9 6 -0.06 -0.08 0.01 -0.07 -0.07 -0.00 0.04 0.03 0.00 10 6 -0.04 -0.08 -0.07 -0.05 -0.09 -0.02 0.04 0.02 -0.06 11 1 -0.01 -0.02 0.17 -0.03 -0.08 0.02 0.00 0.02 0.00 12 1 -0.23 0.07 0.41 -0.19 0.04 0.10 -0.00 0.07 0.45 13 1 0.03 0.05 0.35 0.05 0.04 0.13 -0.11 0.03 0.41 14 1 -0.20 0.11 0.40 -0.10 0.06 0.11 -0.06 0.05 0.42 15 1 0.02 0.06 0.17 0.04 -0.01 0.01 -0.01 -0.00 -0.02 16 1 0.27 0.02 -0.13 -0.43 -0.25 0.12 -0.20 0.04 0.06 17 6 -0.00 -0.05 -0.06 0.00 0.02 -0.02 0.03 0.10 0.11 18 1 0.02 0.04 -0.01 -0.09 -0.22 -0.09 0.01 0.01 0.06 19 1 -0.06 -0.05 -0.12 0.11 0.08 0.29 0.08 0.10 0.16 20 1 -0.04 -0.05 -0.11 -0.01 -0.12 0.04 0.07 0.11 0.17 21 17 0.00 -0.00 0.01 -0.02 0.02 -0.05 0.00 -0.01 0.02 22 17 0.01 0.01 0.01 -0.07 -0.02 -0.04 0.01 0.00 0.01 22 23 24 A A A Frequencies -- 841.2690 856.6347 918.5215 Red. masses -- 2.8376 1.2495 3.8381 Frc consts -- 1.1832 0.5402 1.9078 IR Inten -- 14.5374 0.2323 10.1185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.10 0.17 0.00 -0.00 -0.01 0.04 0.33 0.00 2 6 0.10 -0.08 0.05 -0.00 0.00 -0.00 -0.08 -0.05 0.14 3 6 -0.06 0.13 -0.16 0.00 -0.00 0.01 0.19 -0.14 -0.06 4 1 -0.14 0.02 -0.13 0.00 -0.03 0.01 0.19 -0.01 -0.07 5 6 -0.03 0.02 0.11 0.00 -0.00 -0.00 0.07 -0.03 -0.02 6 6 0.02 -0.07 -0.00 0.01 -0.01 -0.07 -0.01 0.08 0.03 7 6 0.04 -0.10 0.01 0.01 -0.01 -0.07 -0.05 0.10 -0.03 8 6 -0.03 0.01 -0.07 0.00 -0.00 0.00 0.03 -0.02 -0.03 9 6 0.05 0.06 0.00 -0.02 0.01 0.07 -0.07 -0.07 -0.02 10 6 0.03 0.03 -0.00 -0.01 0.01 0.07 -0.03 -0.04 0.05 11 1 0.04 0.00 -0.19 0.08 -0.08 -0.48 0.00 -0.09 -0.24 12 1 0.08 0.03 0.16 0.08 -0.08 -0.48 -0.14 -0.00 0.03 13 1 -0.09 0.09 0.27 0.00 -0.00 -0.00 -0.04 0.01 0.26 14 1 0.11 -0.03 0.26 -0.10 0.07 0.47 -0.16 0.07 -0.00 15 1 0.01 -0.07 -0.07 -0.09 0.07 0.49 0.03 0.06 -0.25 16 1 -0.20 -0.02 0.38 0.00 -0.00 -0.01 0.18 0.09 -0.00 17 6 0.02 -0.09 -0.07 -0.00 0.00 0.01 -0.07 -0.10 -0.01 18 1 -0.04 0.19 0.20 0.01 -0.00 -0.01 0.10 0.10 -0.05 19 1 -0.18 -0.02 -0.14 0.01 -0.00 0.01 -0.11 -0.28 -0.49 20 1 -0.23 -0.19 -0.37 0.01 0.01 0.02 0.08 0.20 0.05 21 17 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 22 17 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 25 26 27 A A A Frequencies -- 932.9717 981.3667 999.7008 Red. masses -- 1.4736 1.3757 1.2951 Frc consts -- 0.7557 0.7806 0.7626 IR Inten -- 3.0241 0.0559 0.2007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 2 6 0.01 0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.03 0.01 0.04 0.00 0.01 0.00 0.00 0.00 0.00 4 1 -0.10 0.11 0.04 -0.00 -0.04 0.01 0.01 -0.06 0.01 5 6 0.01 -0.01 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.02 0.01 0.09 0.02 -0.02 -0.09 0.00 -0.01 -0.04 7 6 0.00 -0.01 -0.00 -0.02 0.01 0.08 -0.02 0.02 0.09 8 6 0.02 -0.01 -0.09 0.00 0.00 0.01 0.02 -0.01 -0.09 9 6 0.01 0.01 -0.01 0.02 -0.02 -0.09 -0.02 0.01 0.07 10 6 -0.02 0.02 0.10 -0.02 0.02 0.09 0.00 -0.00 -0.03 11 1 0.09 -0.08 -0.53 0.08 -0.08 -0.49 -0.04 0.04 0.22 12 1 0.01 0.01 0.04 -0.09 0.08 0.51 0.08 -0.07 -0.45 13 1 -0.10 0.08 0.54 0.01 -0.01 -0.06 -0.10 0.09 0.55 14 1 0.01 -0.01 0.01 0.08 -0.06 -0.44 0.10 -0.07 -0.52 15 1 0.09 -0.08 -0.51 -0.08 0.06 0.46 -0.05 0.03 0.28 16 1 0.09 -0.02 -0.12 -0.01 0.00 0.01 -0.03 0.03 0.04 17 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 18 1 -0.01 -0.08 -0.07 0.01 0.01 0.00 0.00 0.03 0.04 19 1 0.06 0.03 0.09 0.00 -0.00 -0.00 -0.02 -0.00 -0.02 20 1 0.04 -0.00 0.07 -0.00 -0.00 -0.00 -0.02 -0.00 -0.03 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 28 29 30 A A A Frequencies -- 1016.2993 1019.7274 1032.7471 Red. masses -- 1.4364 5.3085 3.0491 Frc consts -- 0.8741 3.2523 1.9161 IR Inten -- 12.8199 2.4240 7.5826 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.07 0.12 0.02 -0.06 0.21 -0.01 -0.09 2 6 0.04 -0.01 0.05 -0.00 0.06 0.03 -0.01 0.14 0.05 3 6 -0.04 -0.09 -0.05 -0.05 -0.04 0.05 -0.14 -0.06 0.08 4 1 0.02 0.70 -0.15 -0.14 0.02 0.06 -0.34 0.09 0.10 5 6 -0.05 -0.00 0.03 -0.04 0.00 0.00 -0.10 0.01 0.00 6 6 0.01 0.01 -0.02 -0.23 -0.24 -0.00 0.07 0.09 -0.01 7 6 0.00 -0.02 0.01 -0.00 -0.01 -0.00 0.02 -0.10 0.02 8 6 0.00 -0.01 0.00 0.33 -0.07 0.08 -0.08 0.01 -0.01 9 6 0.04 0.04 0.01 0.02 0.02 -0.00 0.09 0.10 -0.00 10 6 -0.00 0.02 -0.02 -0.11 0.32 -0.07 0.01 -0.09 0.02 11 1 -0.02 0.03 0.05 -0.10 0.33 -0.09 -0.04 -0.10 -0.00 12 1 0.07 0.01 -0.02 0.01 0.05 0.02 0.08 0.10 0.02 13 1 -0.01 -0.06 0.02 0.35 -0.11 0.05 -0.09 -0.05 -0.03 14 1 -0.02 -0.04 -0.05 -0.05 -0.04 0.04 -0.04 -0.12 0.02 15 1 -0.01 0.02 0.12 -0.21 -0.27 -0.04 0.07 0.10 0.02 16 1 0.14 -0.25 -0.20 0.14 0.23 0.02 0.30 0.46 -0.00 17 6 -0.05 0.04 -0.05 -0.01 -0.07 -0.02 -0.02 -0.12 -0.04 18 1 -0.07 -0.30 -0.28 0.05 0.13 0.06 0.07 0.21 0.10 19 1 0.17 0.01 0.18 -0.11 -0.10 -0.23 -0.19 -0.16 -0.37 20 1 0.10 -0.03 0.20 -0.03 0.06 -0.11 -0.07 0.07 -0.19 21 17 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 22 17 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 31 32 33 A A A Frequencies -- 1051.9932 1064.8646 1105.0453 Red. masses -- 2.1363 1.5003 1.6095 Frc consts -- 1.3929 1.0023 1.1580 IR Inten -- 6.8460 14.5299 6.2065 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.00 -0.03 0.01 -0.03 0.08 0.02 0.01 -0.02 2 6 0.00 0.05 0.03 0.03 -0.03 -0.06 -0.01 0.01 0.02 3 6 -0.06 -0.04 0.03 -0.00 0.06 -0.07 -0.02 -0.05 0.01 4 1 -0.06 0.21 -0.00 -0.20 -0.21 -0.01 0.00 0.11 -0.01 5 6 0.00 -0.01 0.01 -0.05 0.03 0.02 0.01 0.05 -0.01 6 6 0.03 -0.08 0.02 -0.01 -0.04 -0.01 -0.11 -0.02 -0.02 7 6 0.02 0.17 -0.02 0.02 0.01 0.00 0.04 -0.07 0.02 8 6 -0.12 0.02 -0.03 -0.03 0.02 -0.01 0.02 0.08 -0.01 9 6 -0.04 -0.15 0.01 -0.01 -0.03 0.00 -0.07 -0.04 -0.01 10 6 0.05 0.08 0.00 0.03 0.01 -0.01 0.10 -0.06 0.03 11 1 0.35 0.17 0.01 0.17 0.07 0.07 0.49 0.06 0.07 12 1 0.23 -0.41 0.12 0.05 -0.09 0.02 -0.24 0.11 -0.06 13 1 -0.14 -0.02 -0.03 -0.01 0.08 -0.02 0.12 0.54 -0.06 14 1 0.34 0.29 0.03 0.17 0.05 0.02 0.26 -0.00 0.05 15 1 0.29 -0.31 0.08 0.03 -0.08 0.06 -0.39 0.23 -0.10 16 1 -0.06 0.08 0.11 0.42 0.07 -0.36 0.02 0.02 0.00 17 6 0.01 -0.02 -0.05 -0.08 -0.01 0.09 0.01 0.00 -0.02 18 1 -0.05 -0.01 0.03 0.17 0.07 -0.12 -0.04 -0.02 0.01 19 1 -0.04 0.04 0.04 0.05 -0.23 -0.31 -0.01 0.04 0.05 20 1 -0.08 -0.11 -0.13 0.21 0.36 0.31 -0.03 -0.07 -0.05 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 34 35 36 A A A Frequencies -- 1140.1460 1161.3162 1184.0345 Red. masses -- 1.5438 1.8021 1.1380 Frc consts -- 1.1824 1.4319 0.9400 IR Inten -- 3.9752 8.7473 0.0235 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.01 -0.03 0.11 0.00 0.00 0.00 2 6 -0.15 -0.07 0.05 -0.08 0.03 -0.17 -0.00 0.00 -0.01 3 6 0.03 0.03 -0.04 -0.01 -0.05 0.00 -0.00 -0.00 0.00 4 1 -0.09 -0.06 -0.01 0.30 0.64 -0.13 0.01 0.03 -0.01 5 6 -0.01 0.01 0.01 0.04 -0.01 0.00 0.00 0.00 -0.00 6 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 7 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.05 -0.02 -0.01 8 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 0.07 -0.01 9 6 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.04 -0.04 0.01 10 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.00 11 1 -0.04 -0.00 0.00 -0.05 -0.02 -0.02 -0.18 -0.06 -0.02 12 1 0.03 -0.02 0.01 -0.05 0.03 -0.01 0.36 -0.33 0.12 13 1 -0.00 -0.02 0.00 -0.00 -0.04 0.01 0.15 0.65 -0.07 14 1 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.44 -0.14 -0.06 15 1 0.03 -0.03 0.03 -0.04 0.04 -0.01 0.11 -0.10 0.03 16 1 0.58 0.18 -0.47 -0.16 0.05 -0.09 -0.01 -0.01 -0.00 17 6 0.10 0.03 -0.02 0.06 -0.05 0.10 0.00 -0.00 0.00 18 1 -0.14 0.02 0.22 0.14 0.36 0.33 0.01 0.01 0.01 19 1 -0.07 0.23 0.28 -0.17 -0.02 -0.15 -0.00 -0.00 -0.01 20 1 -0.15 -0.27 -0.21 -0.05 0.15 -0.15 0.00 0.01 -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 37 38 39 A A A Frequencies -- 1205.8264 1207.4038 1267.6976 Red. masses -- 1.1632 2.4869 1.4915 Frc consts -- 0.9965 2.1360 1.4122 IR Inten -- 0.3942 3.9646 8.5527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.05 -0.15 0.08 -0.03 -0.07 0.08 2 6 0.00 -0.01 -0.00 0.01 0.12 0.06 -0.01 0.07 0.05 3 6 0.00 0.00 0.01 -0.03 -0.02 -0.11 0.06 -0.03 -0.02 4 1 0.02 -0.01 0.01 -0.25 0.06 -0.09 0.80 -0.15 -0.13 5 6 -0.01 0.00 -0.01 0.21 -0.04 0.09 -0.10 0.02 -0.06 6 6 -0.05 0.04 -0.01 0.02 0.00 -0.01 -0.02 0.01 -0.00 7 6 0.06 0.01 0.01 -0.04 0.06 -0.02 0.02 -0.03 0.01 8 6 0.00 -0.00 0.00 0.03 -0.01 0.01 -0.01 0.00 -0.00 9 6 0.04 -0.03 0.01 -0.06 -0.04 -0.01 0.03 0.02 0.00 10 6 -0.05 -0.02 -0.01 0.02 -0.01 -0.00 -0.03 -0.00 0.00 11 1 -0.45 -0.14 -0.05 -0.32 -0.12 -0.01 0.13 0.05 -0.00 12 1 0.35 -0.31 0.11 -0.14 0.02 -0.02 0.09 -0.03 0.02 13 1 -0.00 -0.02 0.00 0.03 0.01 0.00 -0.01 -0.00 0.00 14 1 0.51 0.16 0.07 -0.13 0.04 -0.02 0.11 -0.01 0.01 15 1 -0.35 0.32 -0.11 -0.24 0.24 -0.04 0.10 -0.11 0.02 16 1 -0.02 -0.05 -0.01 0.24 0.62 0.20 0.11 0.40 0.17 17 6 0.00 0.00 0.00 -0.05 -0.01 -0.07 -0.03 -0.00 -0.03 18 1 0.00 0.01 0.00 -0.04 -0.11 -0.16 -0.02 -0.07 -0.09 19 1 0.00 -0.00 -0.00 0.03 -0.02 0.01 0.01 -0.01 -0.01 20 1 0.00 0.01 0.00 0.03 0.01 0.04 -0.00 -0.01 0.01 21 17 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.01 22 17 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 1313.1547 1359.4537 1366.2513 Red. masses -- 4.9194 1.4500 1.6216 Frc consts -- 4.9980 1.5789 1.7834 IR Inten -- 0.1018 1.1750 2.1380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.03 -0.01 0.01 2 6 0.01 -0.01 -0.00 0.00 0.02 0.02 -0.02 -0.05 -0.07 3 6 -0.01 -0.05 0.01 -0.04 0.03 -0.01 0.18 -0.04 0.01 4 1 -0.07 0.12 0.00 0.16 -0.09 -0.03 -0.57 0.25 0.11 5 6 0.08 0.36 -0.04 0.01 -0.07 0.01 -0.08 -0.01 0.01 6 6 0.12 -0.16 0.05 0.09 -0.05 0.03 0.01 0.00 -0.00 7 6 -0.20 -0.08 -0.03 -0.03 0.01 -0.01 0.01 -0.02 0.00 8 6 0.04 0.18 -0.02 0.02 0.09 -0.01 0.01 0.03 -0.00 9 6 0.14 -0.16 0.05 0.02 -0.01 0.00 0.02 0.02 -0.00 10 6 -0.18 -0.10 -0.02 -0.10 -0.01 -0.02 -0.06 -0.01 -0.01 11 1 -0.21 -0.11 -0.02 0.49 0.19 0.06 0.28 0.10 0.04 12 1 -0.36 0.29 -0.12 0.19 -0.15 0.06 0.16 -0.11 0.05 13 1 -0.06 -0.25 0.03 -0.07 -0.29 0.03 -0.02 -0.11 0.01 14 1 0.44 0.12 0.07 -0.27 -0.06 -0.04 -0.02 -0.03 0.00 15 1 0.14 -0.18 0.05 -0.41 0.41 -0.14 -0.06 0.06 -0.00 16 1 0.01 0.04 0.04 0.03 -0.15 -0.12 -0.12 0.45 0.37 17 6 -0.01 0.01 -0.00 0.01 -0.01 0.01 -0.01 0.02 -0.02 18 1 -0.00 -0.01 -0.03 0.01 -0.01 -0.01 -0.03 0.04 0.03 19 1 0.03 -0.00 0.02 -0.02 -0.02 -0.05 0.06 0.05 0.14 20 1 0.02 0.00 0.03 -0.04 -0.02 -0.05 0.07 0.02 0.11 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 -- 1409.4080 1422.0959 1480.6293 Red. masses -- 2.3927 1.2335 2.1359 Frc consts -- 2.8004 1.4698 2.7588 IR Inten -- 3.7061 2.8166 5.7434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.09 0.02 0.00 0.01 -0.01 0.01 0.00 0.00 2 6 -0.00 0.23 0.10 0.01 -0.00 0.02 -0.01 -0.01 -0.01 3 6 0.17 -0.04 -0.06 -0.02 0.01 -0.00 0.01 0.03 -0.00 4 1 -0.35 -0.03 0.02 0.08 -0.06 -0.01 -0.00 -0.01 0.01 5 6 -0.05 0.02 0.01 0.01 -0.00 -0.00 -0.03 -0.15 0.02 6 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.09 0.04 0.01 7 6 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.14 0.02 -0.03 8 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.11 0.01 9 6 0.01 0.01 0.00 -0.00 -0.00 0.00 0.14 -0.03 0.03 10 6 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.07 0.07 -0.02 11 1 0.04 0.02 0.02 0.00 -0.00 -0.01 0.14 0.16 -0.00 12 1 0.02 0.00 0.01 -0.01 0.00 -0.00 -0.26 0.35 -0.10 13 1 0.01 0.03 -0.00 -0.00 -0.01 0.00 0.14 0.62 -0.07 14 1 0.10 0.02 0.02 -0.02 -0.00 -0.00 0.39 0.21 0.04 15 1 0.06 -0.05 0.03 -0.01 0.01 -0.01 -0.05 0.19 -0.04 16 1 -0.14 -0.63 -0.39 0.02 -0.06 -0.03 -0.01 0.04 0.03 17 6 0.03 -0.09 -0.01 -0.04 -0.09 -0.10 -0.00 0.00 0.00 18 1 0.05 0.03 0.06 0.01 0.47 0.30 0.03 0.03 -0.02 19 1 -0.26 0.06 -0.05 0.04 0.16 0.54 0.04 -0.01 0.03 20 1 -0.05 0.17 -0.23 0.36 0.32 0.30 -0.01 -0.01 -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 46 47 48 A A A Frequencies -- 1493.7351 1499.5016 1534.2254 Red. masses -- 1.0445 1.0605 2.2300 Frc consts -- 1.3731 1.4049 3.0927 IR Inten -- 5.9242 10.7475 14.7264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 2 6 -0.02 -0.00 0.01 0.01 -0.05 -0.01 0.00 -0.01 0.00 3 6 0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.05 0.01 -0.01 4 1 -0.01 0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.01 5 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.14 -0.03 0.03 6 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 0.11 -0.02 7 6 0.01 -0.00 0.00 0.00 0.00 0.00 -0.13 -0.08 -0.01 8 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.10 -0.02 0.02 9 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.09 0.12 -0.04 10 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.08 -0.08 -0.00 11 1 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.43 0.07 0.06 12 1 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.38 -0.28 0.11 13 1 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.12 -0.03 0.03 14 1 -0.01 -0.01 -0.00 -0.02 -0.00 -0.00 0.47 0.11 0.07 15 1 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.37 -0.25 0.10 16 1 0.02 0.00 -0.02 0.03 0.09 0.08 0.02 -0.01 -0.02 17 6 -0.04 -0.01 0.03 0.02 -0.03 0.03 -0.00 -0.00 0.00 18 1 0.53 0.30 -0.36 0.07 -0.33 -0.29 0.01 -0.01 -0.02 19 1 0.41 -0.11 0.32 -0.46 0.31 0.22 -0.02 0.02 0.02 20 1 -0.28 0.02 -0.37 0.01 0.59 -0.28 -0.00 0.03 -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 49 50 51 A A A Frequencies -- 1618.2474 1642.7882 3036.0351 Red. masses -- 5.2488 5.3604 1.0380 Frc consts -- 8.0984 8.5234 5.6369 IR Inten -- 1.2143 6.9722 21.7280 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 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 0.01 0.02 -0.00 0.03 -0.01 0.01 -0.00 0.00 -0.00 4 1 0.00 -0.01 0.00 0.04 -0.01 0.01 0.00 -0.00 0.00 5 6 -0.06 -0.26 0.03 -0.21 0.04 -0.05 -0.00 0.00 -0.00 6 6 -0.06 0.19 -0.04 0.26 -0.14 0.07 0.00 -0.00 0.00 7 6 -0.11 -0.19 0.01 -0.27 -0.01 -0.05 -0.00 -0.00 0.00 8 6 0.08 0.35 -0.04 0.13 -0.03 0.03 0.00 -0.00 -0.00 9 6 0.02 -0.21 0.04 -0.24 0.12 -0.06 0.00 0.00 0.00 10 6 0.14 0.15 0.00 0.29 0.02 0.05 -0.00 0.00 -0.00 11 1 -0.32 0.01 -0.06 -0.36 -0.19 -0.04 0.00 -0.01 0.00 12 1 -0.25 -0.00 -0.05 0.18 -0.27 0.08 0.00 0.00 0.00 13 1 -0.12 -0.51 0.05 0.15 -0.03 0.03 0.00 0.00 0.00 14 1 0.22 -0.10 0.05 0.28 0.18 0.03 -0.00 0.00 -0.00 15 1 0.29 -0.11 0.07 -0.25 0.33 -0.10 -0.00 0.00 -0.00 16 1 -0.02 0.02 0.02 -0.01 0.02 0.03 0.01 -0.01 0.01 17 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.03 18 1 -0.00 0.01 0.01 -0.01 -0.00 0.00 0.25 -0.19 0.22 19 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.28 0.54 -0.23 20 1 -0.00 -0.01 0.00 0.01 0.00 0.01 -0.53 0.16 0.36 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 -- 3087.0504 3118.6517 3123.9951 Red. masses -- 1.1016 1.0870 1.0958 Frc consts -- 6.1853 6.2292 6.3009 IR Inten -- 16.7878 1.1672 4.2078 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 -0.01 0.01 0.02 -0.01 0.02 3 6 0.00 -0.00 -0.00 -0.01 -0.01 -0.08 0.00 0.00 0.03 4 1 0.00 -0.00 -0.00 0.16 0.10 0.91 -0.06 -0.04 -0.33 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 0.01 -0.02 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 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 -0.01 -0.01 -0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.01 -0.15 0.12 -0.17 -0.20 0.15 -0.21 17 6 -0.07 -0.03 0.05 -0.02 0.01 -0.01 -0.05 0.05 -0.04 18 1 -0.02 -0.01 0.01 0.16 -0.11 0.14 0.54 -0.38 0.49 19 1 0.29 0.60 -0.24 -0.03 -0.05 0.02 -0.11 -0.18 0.08 20 1 0.56 -0.19 -0.38 0.05 -0.01 -0.04 0.18 -0.05 -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 -0.00 -0.00 0.00 -0.00 0.00 -0.00 55 56 57 A A A Frequencies -- 3145.3285 3160.1344 3167.4989 Red. masses -- 1.0898 1.0853 1.0876 Frc consts -- 6.3523 6.3855 6.4293 IR Inten -- 10.0374 1.2420 1.7179 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 -0.05 0.04 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 4 1 0.02 0.02 0.14 -0.00 -0.00 -0.01 0.00 0.00 0.00 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 0.01 0.01 -0.00 0.02 0.02 0.00 7 6 -0.00 -0.00 -0.00 0.01 -0.03 0.01 0.01 -0.05 0.01 8 6 -0.00 0.00 -0.00 -0.04 0.01 -0.01 -0.02 0.01 -0.00 9 6 -0.00 -0.00 0.00 0.03 0.04 0.00 -0.02 -0.03 -0.00 10 6 -0.00 -0.00 0.00 0.01 -0.03 0.01 -0.01 0.04 -0.01 11 1 -0.00 0.00 -0.00 -0.10 0.34 -0.07 0.14 -0.47 0.10 12 1 0.00 0.00 -0.00 -0.40 -0.44 -0.00 0.29 0.33 0.00 13 1 0.00 -0.00 0.00 0.52 -0.11 0.11 0.19 -0.04 0.04 14 1 -0.00 0.00 -0.00 -0.12 0.41 -0.08 -0.18 0.59 -0.12 15 1 -0.00 -0.00 -0.00 -0.11 -0.13 -0.00 -0.23 -0.26 -0.00 16 1 0.55 -0.41 0.59 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.02 0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 0.23 -0.16 0.21 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 -0.06 -0.10 0.04 0.00 0.01 -0.00 -0.00 -0.01 0.00 20 1 0.08 -0.02 -0.06 0.00 -0.00 -0.00 -0.00 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 58 59 60 A A A Frequencies -- 3176.4398 3183.1918 3189.6351 Red. masses -- 1.0912 1.0938 1.0972 Frc consts -- 6.4868 6.5300 6.5771 IR Inten -- 18.2861 20.8422 6.5680 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 0.00 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 0.03 0.00 -0.04 -0.04 -0.00 -0.03 -0.03 -0.00 7 6 0.00 -0.03 0.00 0.01 -0.02 0.00 0.01 -0.04 0.01 8 6 0.05 -0.01 0.01 -0.03 0.01 -0.01 0.04 -0.01 0.01 9 6 -0.01 -0.01 -0.00 -0.03 -0.03 -0.00 0.02 0.03 0.00 10 6 0.01 -0.05 0.01 0.01 -0.04 0.01 -0.01 0.02 -0.00 11 1 -0.17 0.58 -0.12 -0.12 0.40 -0.09 0.07 -0.22 0.05 12 1 0.14 0.14 0.00 0.35 0.39 0.00 -0.25 -0.28 -0.00 13 1 -0.54 0.11 -0.12 0.29 -0.06 0.06 -0.48 0.10 -0.10 14 1 -0.08 0.28 -0.06 -0.07 0.21 -0.04 -0.15 0.49 -0.10 15 1 -0.28 -0.31 -0.00 0.42 0.47 0.01 0.35 0.39 0.01 16 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 20 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -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 ------------------- - 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 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 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 -- 1390.252995 4024.735948 4344.420366 X 0.999818 -0.019025 -0.001495 Y 0.019075 0.998648 0.048354 Z 0.000573 -0.048374 0.998829 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06230 0.02152 0.01994 Rotational constants (GHZ): 1.29814 0.44841 0.41542 Zero-point vibrational energy 449145.9 (Joules/Mol) 107.34845 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.02 118.08 143.52 227.51 265.59 (Kelvin) 310.55 324.95 343.75 425.45 478.32 600.17 656.54 679.23 714.00 828.80 913.91 927.61 1024.53 1056.69 1115.50 1127.69 1210.40 1232.51 1321.55 1342.34 1411.97 1438.35 1462.23 1467.16 1485.89 1513.58 1532.10 1589.91 1640.42 1670.87 1703.56 1734.92 1737.18 1823.93 1889.34 1955.95 1965.73 2027.82 2046.08 2130.30 2149.15 2157.45 2207.41 2328.30 2363.61 4368.18 4441.58 4487.04 4494.73 4525.43 4546.73 4557.32 4570.19 4579.90 4589.17 Zero-point correction= 0.171071 (Hartree/Particle) Thermal correction to Energy= 0.182359 Thermal correction to Enthalpy= 0.183304 Thermal correction to Gibbs Free Energy= 0.132840 Sum of electronic and zero-point Energies= -1307.442322 Sum of electronic and thermal Energies= -1307.431034 Sum of electronic and thermal Enthalpies= -1307.430089 Sum of electronic and thermal Free Energies= -1307.480553 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 114.432 42.631 106.209 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.784 Rotational 0.889 2.981 31.564 Vibrational 112.655 36.669 32.860 Vibration 1 0.594 1.981 5.277 Vibration 2 0.600 1.961 3.841 Vibration 3 0.604 1.949 3.459 Vibration 4 0.621 1.894 2.572 Vibration 5 0.631 1.861 2.281 Vibration 6 0.645 1.817 1.994 Vibration 7 0.650 1.802 1.912 Vibration 8 0.657 1.781 1.811 Vibration 9 0.690 1.682 1.441 Vibration 10 0.714 1.611 1.248 Vibration 11 0.780 1.433 0.902 Vibration 12 0.815 1.347 0.777 Vibration 13 0.829 1.312 0.732 Vibration 14 0.852 1.258 0.668 Vibration 15 0.932 1.083 0.493 Q Log10(Q) Ln(Q) Total Bot 0.790267D-61 -61.102226 -140.693075 Total V=0 0.384363D+18 17.584741 40.490363 Vib (Bot) 0.402713D-75 -75.395004 -173.603413 Vib (Bot) 1 0.522066D+01 0.717726 1.652624 Vib (Bot) 2 0.250853D+01 0.399419 0.919697 Vib (Bot) 3 0.205755D+01 0.313350 0.721514 Vib (Bot) 4 0.127923D+01 0.106948 0.246257 Vib (Bot) 5 0.108630D+01 0.035949 0.082776 Vib (Bot) 6 0.918011D+00 -0.037152 -0.085546 Vib (Bot) 7 0.873626D+00 -0.058674 -0.135103 Vib (Bot) 8 0.821115D+00 -0.085596 -0.197092 Vib (Bot) 9 0.644679D+00 -0.190657 -0.439003 Vib (Bot) 10 0.561182D+00 -0.250896 -0.577709 Vib (Bot) 11 0.421852D+00 -0.374839 -0.863100 Vib (Bot) 12 0.373875D+00 -0.427273 -0.983834 Vib (Bot) 13 0.356664D+00 -0.447741 -1.030961 Vib (Bot) 14 0.332286D+00 -0.478488 -1.101758 Vib (Bot) 15 0.265576D+00 -0.575811 -1.325853 Vib (V=0) 0.195868D+04 3.291963 7.580026 Vib (V=0) 1 0.574455D+01 0.759256 1.748252 Vib (V=0) 2 0.305787D+01 0.485420 1.117720 Vib (V=0) 3 0.261743D+01 0.417875 0.962192 Vib (V=0) 4 0.187347D+01 0.272647 0.627793 Vib (V=0) 5 0.169585D+01 0.229386 0.528181 Vib (V=0) 6 0.154534D+01 0.189025 0.435247 Vib (V=0) 7 0.150659D+01 0.177995 0.409849 Vib (V=0) 8 0.146137D+01 0.164760 0.379374 Vib (V=0) 9 0.131585D+01 0.119206 0.274483 Vib (V=0) 10 0.125162D+01 0.097471 0.224435 Vib (V=0) 11 0.115419D+01 0.062276 0.143395 Vib (V=0) 12 0.112433D+01 0.050892 0.117183 Vib (V=0) 13 0.111417D+01 0.046953 0.108113 Vib (V=0) 14 0.110035D+01 0.041529 0.095624 Vib (V=0) 15 0.106615D+01 0.027820 0.064058 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.111186D+09 8.046051 18.526717 Rotational 0.176493D+07 6.246727 14.383621 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017940 0.000015854 -0.000026450 2 6 -0.000020458 -0.000047764 0.000010575 3 6 0.000020527 -0.000010458 0.000000739 4 1 -0.000005548 0.000001469 0.000001247 5 6 -0.000003581 -0.000001850 -0.000015903 6 6 -0.000003648 0.000005212 0.000006235 7 6 0.000005427 -0.000005759 0.000009295 8 6 -0.000002530 0.000002789 -0.000010766 9 6 -0.000006320 0.000008947 -0.000002155 10 6 0.000004725 -0.000006827 0.000004949 11 1 -0.000000425 0.000000023 -0.000000339 12 1 -0.000000325 -0.000000891 -0.000000291 13 1 -0.000000395 -0.000000099 0.000000048 14 1 -0.000000441 0.000001540 -0.000001060 15 1 -0.000000698 0.000000435 0.000001098 16 1 0.000003370 0.000005952 -0.000011677 17 6 0.000001869 0.000013423 0.000003082 18 1 -0.000000694 -0.000001806 -0.000003313 19 1 0.000001903 0.000000254 0.000000734 20 1 0.000000290 0.000000412 0.000002052 21 17 0.000022254 0.000026042 0.000027006 22 17 0.000002639 -0.000006897 0.000004894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047764 RMS 0.000010930 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039119 RMS 0.000006098 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 --- 0.00180 0.00335 0.01592 0.01694 0.01721 Eigenvalues --- 0.01831 0.02056 0.02067 0.02330 0.02440 Eigenvalues --- 0.02634 0.02667 0.02848 0.02875 0.02975 Eigenvalues --- 0.03237 0.04442 0.04543 0.05075 0.05733 Eigenvalues --- 0.06662 0.06838 0.10913 0.11273 0.11484 Eigenvalues --- 0.11883 0.12275 0.12364 0.12774 0.12990 Eigenvalues --- 0.14694 0.15133 0.15393 0.17209 0.17981 Eigenvalues --- 0.19399 0.19550 0.19612 0.22894 0.23382 Eigenvalues --- 0.24735 0.27691 0.28210 0.30712 0.31285 Eigenvalues --- 0.33135 0.33712 0.34566 0.34762 0.34978 Eigenvalues --- 0.35304 0.35481 0.35679 0.35708 0.35921 Eigenvalues --- 0.40813 0.41154 0.45743 0.46036 0.50409 Angle between quadratic step and forces= 72.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028067 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83056 -0.00000 0.00000 0.00001 0.00001 2.83057 R2 2.84175 -0.00001 0.00000 0.00003 0.00003 2.84178 R3 3.35502 -0.00004 0.00000 -0.00018 -0.00018 3.35484 R4 3.37913 -0.00001 0.00000 -0.00007 -0.00007 3.37906 R5 2.90006 0.00001 0.00000 0.00004 0.00004 2.90010 R6 2.04931 0.00000 0.00000 0.00001 0.00001 2.04932 R7 2.85391 -0.00001 0.00000 -0.00007 -0.00007 2.85384 R8 2.05246 -0.00000 0.00000 -0.00001 -0.00001 2.05246 R9 2.82784 -0.00001 0.00000 -0.00003 -0.00003 2.82780 R10 2.63967 -0.00001 0.00000 -0.00003 -0.00003 2.63964 R11 2.63877 0.00000 0.00000 0.00002 0.00002 2.63879 R12 2.62698 0.00000 0.00000 0.00001 0.00001 2.62699 R13 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R14 2.62902 -0.00001 0.00000 -0.00003 -0.00003 2.62899 R15 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 R16 2.62783 0.00000 0.00000 0.00001 0.00001 2.62784 R17 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R18 2.62855 -0.00001 0.00000 -0.00003 -0.00003 2.62852 R19 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R20 2.04749 0.00000 0.00000 -0.00000 -0.00000 2.04749 R21 2.05685 0.00000 0.00000 0.00001 0.00001 2.05686 R22 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R23 2.06458 -0.00000 0.00000 -0.00000 -0.00000 2.06458 R24 5.55791 -0.00000 0.00000 -0.00004 -0.00004 5.55787 A1 2.08546 -0.00002 0.00000 -0.00011 -0.00011 2.08535 A2 2.06130 0.00000 0.00000 0.00006 0.00006 2.06137 A3 2.11079 -0.00002 0.00000 -0.00018 -0.00018 2.11061 A4 2.05203 -0.00000 0.00000 0.00008 0.00008 2.05212 A5 1.97473 -0.00001 0.00000 -0.00021 -0.00021 1.97451 A6 2.12823 0.00002 0.00000 0.00023 0.00023 2.12846 A7 1.98806 -0.00000 0.00000 -0.00022 -0.00022 1.98784 A8 2.16067 0.00000 0.00000 0.00015 0.00015 2.16082 A9 1.98821 0.00000 0.00000 0.00002 0.00002 1.98824 A10 1.95370 -0.00001 0.00000 -0.00001 -0.00001 1.95370 A11 2.17194 0.00001 0.00000 -0.00004 -0.00004 2.17190 A12 1.97883 0.00000 0.00000 -0.00008 -0.00008 1.97875 A13 2.17407 -0.00000 0.00000 0.00003 0.00003 2.17411 A14 1.97370 0.00000 0.00000 0.00006 0.00006 1.97375 A15 2.10645 0.00000 0.00000 0.00003 0.00003 2.10648 A16 2.10249 -0.00001 0.00000 -0.00003 -0.00003 2.10245 A17 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 A18 2.10531 -0.00000 0.00000 0.00000 0.00000 2.10531 A19 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08745 A20 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A21 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A22 2.08885 -0.00000 0.00000 -0.00001 -0.00001 2.08883 A23 2.09581 0.00000 0.00000 0.00001 0.00001 2.09582 A24 2.08733 0.00000 0.00000 -0.00000 -0.00000 2.08733 A25 2.09795 0.00000 0.00000 0.00001 0.00001 2.09797 A26 2.09789 -0.00000 0.00000 -0.00001 -0.00001 2.09788 A27 2.09637 0.00000 0.00000 0.00001 0.00001 2.09638 A28 2.09668 -0.00000 0.00000 -0.00001 -0.00001 2.09668 A29 2.09013 -0.00000 0.00000 0.00000 0.00000 2.09013 A30 2.10724 -0.00000 0.00000 -0.00001 -0.00001 2.10724 A31 2.08764 -0.00000 0.00000 -0.00001 -0.00001 2.08764 A32 2.08828 0.00000 0.00000 0.00001 0.00001 2.08829 A33 1.96151 -0.00000 0.00000 -0.00000 -0.00000 1.96150 A34 1.92296 -0.00000 0.00000 -0.00001 -0.00001 1.92294 A35 1.92130 0.00000 0.00000 0.00001 0.00001 1.92132 A36 1.88762 0.00000 0.00000 0.00001 0.00001 1.88763 A37 1.88680 0.00000 0.00000 0.00000 0.00000 1.88680 A38 1.88140 0.00000 0.00000 -0.00001 -0.00001 1.88139 D1 -2.50548 -0.00001 0.00000 -0.00033 -0.00033 -2.50581 D2 -0.03040 -0.00001 0.00000 -0.00028 -0.00028 -0.03068 D3 -0.04972 0.00000 0.00000 -0.00023 -0.00023 -0.04995 D4 2.42537 0.00000 0.00000 -0.00018 -0.00018 2.42519 D5 2.54764 0.00001 0.00000 0.00016 0.00016 2.54780 D6 0.06801 0.00000 0.00000 0.00011 0.00011 0.06812 D7 0.06671 -0.00000 0.00000 0.00014 0.00014 0.06685 D8 -2.41292 -0.00000 0.00000 0.00010 0.00010 -2.41282 D9 -0.02269 0.00000 0.00000 0.00018 0.00018 -0.02251 D10 2.50352 0.00001 0.00000 0.00021 0.00021 2.50373 D11 -2.57322 0.00000 0.00000 0.00026 0.00026 -2.57296 D12 -0.04701 0.00001 0.00000 0.00030 0.00030 -0.04671 D13 0.73883 0.00000 0.00000 -0.00057 -0.00057 0.73826 D14 2.84519 0.00000 0.00000 -0.00057 -0.00057 2.84462 D15 -1.36535 0.00000 0.00000 -0.00058 -0.00058 -1.36593 D16 -0.52343 -0.00000 0.00000 -0.00076 -0.00076 -0.52419 D17 1.58293 -0.00000 0.00000 -0.00075 -0.00075 1.58218 D18 -2.62761 -0.00000 0.00000 -0.00076 -0.00076 -2.62837 D19 -3.07392 -0.00000 0.00000 -0.00060 -0.00060 -3.07451 D20 -0.96755 -0.00000 0.00000 -0.00059 -0.00059 -0.96814 D21 1.10510 -0.00000 0.00000 -0.00061 -0.00061 1.10449 D22 0.99637 -0.00000 0.00000 0.00010 0.00010 0.99648 D23 -2.22546 -0.00000 0.00000 0.00008 0.00008 -2.22539 D24 2.27866 -0.00000 0.00000 0.00008 0.00008 2.27874 D25 -0.94318 -0.00000 0.00000 0.00006 0.00006 -0.94312 D26 -1.47676 0.00000 0.00000 0.00007 0.00007 -1.47668 D27 1.58459 0.00000 0.00000 0.00005 0.00005 1.58464 D28 3.07253 -0.00000 0.00000 -0.00002 -0.00002 3.07250 D29 -0.07128 -0.00000 0.00000 -0.00003 -0.00003 -0.07131 D30 0.00978 -0.00000 0.00000 0.00000 0.00000 0.00978 D31 -3.13403 -0.00000 0.00000 -0.00001 -0.00001 -3.13404 D32 -3.07252 0.00000 0.00000 0.00002 0.00002 -3.07250 D33 0.06285 0.00000 0.00000 0.00000 0.00000 0.06285 D34 -0.00959 0.00000 0.00000 -0.00000 -0.00000 -0.00959 D35 3.12578 -0.00000 0.00000 -0.00002 -0.00002 3.12576 D36 -0.00280 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D37 3.13850 0.00000 0.00000 0.00000 0.00000 3.13851 D38 3.14101 0.00000 0.00000 0.00001 0.00001 3.14101 D39 -0.00087 0.00000 0.00000 0.00001 0.00001 -0.00086 D40 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D41 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D42 3.13734 -0.00000 0.00000 -0.00001 -0.00001 3.13734 D43 -0.00116 -0.00000 0.00000 -0.00001 -0.00001 -0.00117 D44 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D45 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13523 D46 -3.13995 0.00000 0.00000 0.00001 0.00001 -3.13994 D47 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D48 0.00241 -0.00000 0.00000 -0.00000 -0.00000 0.00241 D49 -3.13295 0.00000 0.00000 0.00002 0.00002 -3.13294 D50 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D51 0.00701 0.00000 0.00000 0.00002 0.00002 0.00703 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001335 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-2.069748D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4979 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5038 -DE/DX = 0.0 ! ! R3 R(1,21) 1.7754 -DE/DX = 0.0 ! ! R4 R(1,22) 1.7882 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5346 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0844 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5102 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0861 -DE/DX = 0.0 ! ! R9 R(3,5) 1.4964 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3969 -DE/DX = 0.0 ! ! R11 R(5,10) 1.3964 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3901 -DE/DX = 0.0 ! ! R13 R(6,15) 1.083 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3912 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0836 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3906 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0835 -DE/DX = 0.0 ! ! R18 R(9,10) 1.391 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0836 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0835 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0884 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0924 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0925 -DE/DX = 0.0 ! ! R24 R(21,22) 2.9411 -DE/DX = 0.0 ! ! A1 A(2,1,21) 119.488 -DE/DX = 0.0 ! ! A2 A(2,1,22) 118.1039 -DE/DX = 0.0 ! ! A3 A(3,1,21) 120.9396 -DE/DX = 0.0 ! ! A4 A(3,1,22) 117.5728 -DE/DX = 0.0 ! ! A5 A(1,2,16) 113.1436 -DE/DX = 0.0 ! ! A6 A(1,2,17) 121.9386 -DE/DX = 0.0 ! ! A7 A(3,2,16) 113.9073 -DE/DX = 0.0 ! ! A8 A(3,2,17) 123.7971 -DE/DX = 0.0 ! ! A9 A(16,2,17) 113.9162 -DE/DX = 0.0 ! ! A10 A(1,3,4) 111.9389 -DE/DX = 0.0 ! ! A11 A(1,3,5) 124.4428 -DE/DX = 0.0 ! ! A12 A(2,3,4) 113.3786 -DE/DX = 0.0 ! ! A13 A(2,3,5) 124.5653 -DE/DX = 0.0 ! ! A14 A(4,3,5) 113.0845 -DE/DX = 0.0 ! ! A15 A(3,5,6) 120.6904 -DE/DX = 0.0 ! ! A16 A(3,5,10) 120.4637 -DE/DX = 0.0 ! ! A17 A(6,5,10) 118.6899 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.6253 -DE/DX = 0.0 ! ! A19 A(5,6,15) 119.6024 -DE/DX = 0.0 ! ! A20 A(7,6,15) 119.7722 -DE/DX = 0.0 ! ! A21 A(6,7,8) 120.237 -DE/DX = 0.0 ! ! A22 A(6,7,14) 119.6821 -DE/DX = 0.0 ! ! A23 A(8,7,14) 120.0809 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.5954 -DE/DX = 0.0 ! ! A25 A(7,8,13) 120.2039 -DE/DX = 0.0 ! ! A26 A(9,8,13) 120.2005 -DE/DX = 0.0 ! ! A27 A(8,9,10) 120.1132 -DE/DX = 0.0 ! ! A28 A(8,9,12) 120.1311 -DE/DX = 0.0 ! ! A29 A(10,9,12) 119.7556 -DE/DX = 0.0 ! ! A30 A(5,10,9) 120.7362 -DE/DX = 0.0 ! ! A31 A(5,10,11) 119.6132 -DE/DX = 0.0 ! ! A32 A(9,10,11) 119.6497 -DE/DX = 0.0 ! ! A33 A(2,17,18) 112.386 -DE/DX = 0.0 ! ! A34 A(2,17,19) 110.1775 -DE/DX = 0.0 ! ! A35 A(2,17,20) 110.0826 -DE/DX = 0.0 ! ! A36 A(18,17,19) 108.1526 -DE/DX = 0.0 ! ! A37 A(18,17,20) 108.1057 -DE/DX = 0.0 ! ! A38 A(19,17,20) 107.7961 -DE/DX = 0.0 ! ! D1 D(21,1,2,16) -143.5535 -DE/DX = 0.0 ! ! D2 D(21,1,2,17) -1.7416 -DE/DX = 0.0 ! ! D3 D(22,1,2,16) -2.8486 -DE/DX = 0.0 ! ! D4 D(22,1,2,17) 138.9633 -DE/DX = 0.0 ! ! D5 D(21,1,3,4) 145.969 -DE/DX = 0.0 ! ! D6 D(21,1,3,5) 3.8965 -DE/DX = 0.0 ! ! D7 D(22,1,3,4) 3.8222 -DE/DX = 0.0 ! ! D8 D(22,1,3,5) -138.2503 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) -1.3001 -DE/DX = 0.0 ! ! D10 D(16,2,3,5) 143.4413 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) -147.4346 -DE/DX = 0.0 ! ! D12 D(17,2,3,5) -2.6932 -DE/DX = 0.0 ! ! D13 D(1,2,17,18) 42.3316 -DE/DX = 0.0 ! ! D14 D(1,2,17,19) 163.0175 -DE/DX = 0.0 ! ! D15 D(1,2,17,20) -78.2287 -DE/DX = 0.0 ! ! D16 D(3,2,17,18) -29.9906 -DE/DX = 0.0 ! ! D17 D(3,2,17,19) 90.6954 -DE/DX = 0.0 ! ! D18 D(3,2,17,20) -150.5509 -DE/DX = 0.0 ! ! D19 D(16,2,17,18) -176.1224 -DE/DX = 0.0 ! ! D20 D(16,2,17,19) -55.4365 -DE/DX = 0.0 ! ! D21 D(16,2,17,20) 63.3173 -DE/DX = 0.0 ! ! D22 D(1,3,5,6) 57.088 -DE/DX = 0.0 ! ! D23 D(1,3,5,10) -127.5097 -DE/DX = 0.0 ! ! D24 D(2,3,5,6) 130.5574 -DE/DX = 0.0 ! ! D25 D(2,3,5,10) -54.0402 -DE/DX = 0.0 ! ! D26 D(4,3,5,6) -84.612 -DE/DX = 0.0 ! ! D27 D(4,3,5,10) 90.7903 -DE/DX = 0.0 ! ! D28 D(3,5,6,7) 176.0428 -DE/DX = 0.0 ! ! D29 D(3,5,6,15) -4.0841 -DE/DX = 0.0 ! ! D30 D(10,5,6,7) 0.5602 -DE/DX = 0.0 ! ! D31 D(10,5,6,15) -179.5666 -DE/DX = 0.0 ! ! D32 D(3,5,10,9) -176.0424 -DE/DX = 0.0 ! ! D33 D(3,5,10,11) 3.6008 -DE/DX = 0.0 ! ! D34 D(6,5,10,9) -0.5493 -DE/DX = 0.0 ! ! D35 D(6,5,10,11) 179.0939 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.1607 -DE/DX = 0.0 ! ! D37 D(5,6,7,14) 179.823 -DE/DX = 0.0 ! ! D38 D(15,6,7,8) 179.9664 -DE/DX = 0.0 ! ! D39 D(15,6,7,14) -0.0499 -DE/DX = 0.0 ! ! D40 D(6,7,8,9) -0.2597 -DE/DX = 0.0 ! ! D41 D(6,7,8,13) 179.917 -DE/DX = 0.0 ! ! D42 D(14,7,8,9) 179.7566 -DE/DX = 0.0 ! ! D43 D(14,7,8,13) -0.0666 -DE/DX = 0.0 ! ! D44 D(7,8,9,10) 0.2709 -DE/DX = 0.0 ! ! D45 D(7,8,9,12) -179.6353 -DE/DX = 0.0 ! ! D46 D(13,8,9,10) -179.9058 -DE/DX = 0.0 ! ! D47 D(13,8,9,12) 0.188 -DE/DX = 0.0 ! ! D48 D(8,9,10,5) 0.138 -DE/DX = 0.0 ! ! D49 D(8,9,10,11) -179.505 -DE/DX = 0.0 ! ! D50 D(12,9,10,5) -179.9554 -DE/DX = 0.0 ! ! D51 D(12,9,10,11) 0.4015 -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 0.955655D+00 0.242903D+01 0.810238D+01 x 0.441363D+00 0.112183D+01 0.374203D+01 y -0.183330D+00 -0.465978D+00 -0.155433D+01 z 0.827567D+00 0.210346D+01 0.701640D+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 0.140594D+03 0.208339D+02 0.231809D+02 aniso 0.582799D+02 0.863619D+01 0.960905D+01 xx 0.137950D+03 0.204421D+02 0.227449D+02 yx -0.323290D+02 -0.479067D+01 -0.533034D+01 yy 0.141107D+03 0.209100D+02 0.232655D+02 zx 0.592474D+01 0.877956D+00 0.976857D+00 zy -0.678329D+01 -0.100518D+01 -0.111841D+01 zz 0.142726D+03 0.211498D+02 0.235323D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.10525748 -0.04728006 0.19635532 6 -1.43787132 0.63962121 2.59727268 6 1.43617121 0.25340890 2.56471220 1 2.49438601 2.01202191 2.57281785 6 2.78602801 -1.85889949 3.87341075 6 4.57336036 -3.31615219 2.58899947 6 5.93729272 -5.17593204 3.84674622 6 5.54009213 -5.60370280 6.41014310 6 3.77695548 -4.15225257 7.71019548 6 2.41305722 -2.29222434 6.44950044 1 1.05379365 -1.15933475 7.47963551 1 3.46246985 -4.46397475 9.70954747 1 6.60188841 -7.05519355 7.38885424 1 7.31288861 -6.29319097 2.82082724 1 4.89473159 -2.99449423 0.59357314 1 -2.01086788 2.60598832 2.66625121 6 -3.26487452 -1.14330457 3.87322156 1 -2.58395285 -3.08411551 3.88835309 1 -3.58349396 -0.55828894 5.82703879 1 -5.08515960 -1.10955563 2.89960386 17 -0.60635188 -3.07335417 -1.16302614 17 0.20819963 2.32852267 -2.18604877 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.955655D+00 0.242903D+01 0.810238D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.955655D+00 0.242903D+01 0.810238D+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 0.140594D+03 0.208339D+02 0.231809D+02 aniso 0.582799D+02 0.863619D+01 0.960905D+01 xx 0.131707D+03 0.195170D+02 0.217156D+02 yx -0.245318D+02 -0.363524D+01 -0.404475D+01 yy 0.135707D+03 0.201097D+02 0.223751D+02 zx 0.524585D+01 0.777355D+00 0.864924D+00 zy -0.188825D+02 -0.279809D+01 -0.311330D+01 zz 0.154369D+03 0.228751D+02 0.254520D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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 cis\\0,1\C,-0.0025321805,-0.0471039146,0.110 9048003\C,-0.0230756606,0.0320057977,1.6065435757\C,1.3062889892,-0.09 28196771,0.8500097297\H,1.8484283364,0.8452100718,0.7736266746\C,2.205 7170378,-1.2874966262,0.9053884702\C,2.6928956906,-1.8681364532,-0.267 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IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 1 hours 47 minutes 32.3 seconds. Elapsed time: 0 days 0 hours 6 minutes 46.0 seconds. File lengths (MBytes): RWF= 324 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 20 20:20:58 2025.