Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556345/Gau-11230.inp" -scrdir="/scratch/webmo-13362/556345/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11231. 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 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; --------------------------- C8H16Cl(+1) cyclized cation --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 7 B9 2 A8 1 D7 0 Cl 2 B10 1 A9 3 D8 0 C 11 B11 2 A10 1 D9 0 C 1 B12 2 A11 3 D10 0 H 13 B13 1 A12 2 D11 0 H 13 B14 1 A13 2 D12 0 C 12 B15 13 A14 1 D13 0 H 16 B16 12 A15 13 D14 0 H 16 B17 12 A16 13 D15 0 H 16 B18 12 A17 13 D16 0 C 12 B19 13 A18 1 D17 0 H 20 B20 12 A19 13 D18 0 H 20 B21 12 A20 13 D19 0 H 20 B22 12 A21 13 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.53993 B2 1.53116 B3 1.11389 B4 1.11333 B5 1.11344 B6 1.53265 B7 1.11381 B8 1.11279 B9 1.11327 B10 1.7602 B11 1.7602 B12 1.53824 B13 1.11451 B14 1.11537 B15 1.53265 B16 1.11327 B17 1.11381 B18 1.11279 B19 1.53116 B20 1.11333 B21 1.11344 B22 1.11389 B23 1.11537 B24 1.11451 A1 112.46018 A2 111.21308 A3 110.61059 A4 110.47702 A5 112.29467 A6 111.43609 A7 110.8582 A8 110.34933 A9 103.39327 A10 101.38073 A11 108.35017 A12 108.35345 A13 111.87225 A14 112.29467 A15 110.34933 A16 111.43609 A17 110.8582 A18 112.46018 A19 110.61059 A20 110.47702 A21 111.21308 A22 111.7014 A23 109.4391 D1 61.17545 D2 -178.09906 D3 -59.59083 D4 126.67215 D5 -64.23663 D6 56.76813 D7 175.27594 D8 -117.69301 D9 -11.55854 D10 149.42638 D11 76.00198 D12 -166.21815 D13 -83.90147 D14 175.27594 D15 -64.23663 D16 56.76813 D17 149.42638 D18 -178.09906 D19 -59.59083 D20 61.17545 D21 -86.9013 D22 31.46589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5399 estimate D2E/DX2 ! ! R2 R(1,13) 1.5382 estimate D2E/DX2 ! ! R3 R(1,24) 1.1154 estimate D2E/DX2 ! ! R4 R(1,25) 1.1145 estimate D2E/DX2 ! ! R5 R(2,3) 1.5312 estimate D2E/DX2 ! ! R6 R(2,7) 1.5327 estimate D2E/DX2 ! ! R7 R(2,11) 1.7602 estimate D2E/DX2 ! ! R8 R(3,4) 1.1139 estimate D2E/DX2 ! ! R9 R(3,5) 1.1133 estimate D2E/DX2 ! ! R10 R(3,6) 1.1134 estimate D2E/DX2 ! ! R11 R(7,8) 1.1138 estimate D2E/DX2 ! ! R12 R(7,9) 1.1128 estimate D2E/DX2 ! ! R13 R(7,10) 1.1133 estimate D2E/DX2 ! ! R14 R(11,12) 1.7602 estimate D2E/DX2 ! ! R15 R(12,13) 1.5399 estimate D2E/DX2 ! ! R16 R(12,16) 1.5327 estimate D2E/DX2 ! ! R17 R(12,20) 1.5312 estimate D2E/DX2 ! ! R18 R(13,14) 1.1145 estimate D2E/DX2 ! ! R19 R(13,15) 1.1154 estimate D2E/DX2 ! ! R20 R(16,17) 1.1133 estimate D2E/DX2 ! ! R21 R(16,18) 1.1138 estimate D2E/DX2 ! ! R22 R(16,19) 1.1128 estimate D2E/DX2 ! ! R23 R(20,21) 1.1133 estimate D2E/DX2 ! ! R24 R(20,22) 1.1134 estimate D2E/DX2 ! ! R25 R(20,23) 1.1139 estimate D2E/DX2 ! ! A1 A(2,1,13) 108.3502 estimate D2E/DX2 ! ! A2 A(2,1,24) 111.7014 estimate D2E/DX2 ! ! A3 A(2,1,25) 109.4391 estimate D2E/DX2 ! ! A4 A(13,1,24) 111.8723 estimate D2E/DX2 ! ! A5 A(13,1,25) 108.3535 estimate D2E/DX2 ! ! A6 A(24,1,25) 107.0508 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.4602 estimate D2E/DX2 ! ! A8 A(1,2,7) 112.2947 estimate D2E/DX2 ! ! A9 A(1,2,11) 103.3933 estimate D2E/DX2 ! ! A10 A(3,2,7) 111.453 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.2268 estimate D2E/DX2 ! ! A12 A(7,2,11) 107.5496 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.2131 estimate D2E/DX2 ! ! A14 A(2,3,5) 110.6106 estimate D2E/DX2 ! ! A15 A(2,3,6) 110.477 estimate D2E/DX2 ! ! A16 A(4,3,5) 108.5691 estimate D2E/DX2 ! ! A17 A(4,3,6) 108.6727 estimate D2E/DX2 ! ! A18 A(5,3,6) 107.1793 estimate D2E/DX2 ! ! A19 A(2,7,8) 111.4361 estimate D2E/DX2 ! ! A20 A(2,7,9) 110.8582 estimate D2E/DX2 ! ! A21 A(2,7,10) 110.3493 estimate D2E/DX2 ! ! A22 A(8,7,9) 108.5377 estimate D2E/DX2 ! ! A23 A(8,7,10) 108.4027 estimate D2E/DX2 ! ! A24 A(9,7,10) 107.1185 estimate D2E/DX2 ! ! A25 A(2,11,12) 101.3807 estimate D2E/DX2 ! ! A26 A(11,12,13) 103.3933 estimate D2E/DX2 ! ! A27 A(11,12,16) 107.5496 estimate D2E/DX2 ! ! A28 A(11,12,20) 109.2268 estimate D2E/DX2 ! ! A29 A(13,12,16) 112.2947 estimate D2E/DX2 ! ! A30 A(13,12,20) 112.4602 estimate D2E/DX2 ! ! A31 A(16,12,20) 111.453 estimate D2E/DX2 ! ! A32 A(1,13,12) 108.3502 estimate D2E/DX2 ! ! A33 A(1,13,14) 108.3535 estimate D2E/DX2 ! ! A34 A(1,13,15) 111.8723 estimate D2E/DX2 ! ! A35 A(12,13,14) 109.4391 estimate D2E/DX2 ! ! A36 A(12,13,15) 111.7014 estimate D2E/DX2 ! ! A37 A(14,13,15) 107.0508 estimate D2E/DX2 ! ! A38 A(12,16,17) 110.3493 estimate D2E/DX2 ! ! A39 A(12,16,18) 111.4361 estimate D2E/DX2 ! ! A40 A(12,16,19) 110.8582 estimate D2E/DX2 ! ! A41 A(17,16,18) 108.4027 estimate D2E/DX2 ! ! A42 A(17,16,19) 107.1185 estimate D2E/DX2 ! ! A43 A(18,16,19) 108.5377 estimate D2E/DX2 ! ! A44 A(12,20,21) 110.6106 estimate D2E/DX2 ! ! A45 A(12,20,22) 110.477 estimate D2E/DX2 ! ! A46 A(12,20,23) 111.2131 estimate D2E/DX2 ! ! A47 A(21,20,22) 107.1793 estimate D2E/DX2 ! ! A48 A(21,20,23) 108.5691 estimate D2E/DX2 ! ! A49 A(22,20,23) 108.6727 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 149.4264 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -83.9015 estimate D2E/DX2 ! ! D3 D(13,1,2,11) 31.7334 estimate D2E/DX2 ! ! D4 D(24,1,2,3) -86.9013 estimate D2E/DX2 ! ! D5 D(24,1,2,7) 39.7709 estimate D2E/DX2 ! ! D6 D(24,1,2,11) 155.4057 estimate D2E/DX2 ! ! D7 D(25,1,2,3) 31.4659 estimate D2E/DX2 ! ! D8 D(25,1,2,7) 158.138 estimate D2E/DX2 ! ! D9 D(25,1,2,11) -86.2271 estimate D2E/DX2 ! ! D10 D(2,1,13,12) -42.6485 estimate D2E/DX2 ! ! D11 D(2,1,13,14) 76.002 estimate D2E/DX2 ! ! D12 D(2,1,13,15) -166.2182 estimate D2E/DX2 ! ! D13 D(24,1,13,12) -166.2182 estimate D2E/DX2 ! ! D14 D(24,1,13,14) -47.5676 estimate D2E/DX2 ! ! D15 D(24,1,13,15) 70.2122 estimate D2E/DX2 ! ! D16 D(25,1,13,12) 76.002 estimate D2E/DX2 ! ! D17 D(25,1,13,14) -165.3475 estimate D2E/DX2 ! ! D18 D(25,1,13,15) -47.5676 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 61.1754 estimate D2E/DX2 ! ! D20 D(1,2,3,5) -178.0991 estimate D2E/DX2 ! ! D21 D(1,2,3,6) -59.5908 estimate D2E/DX2 ! ! D22 D(7,2,3,4) -65.9468 estimate D2E/DX2 ! ! D23 D(7,2,3,5) 54.7787 estimate D2E/DX2 ! ! D24 D(7,2,3,6) 173.2869 estimate D2E/DX2 ! ! D25 D(11,2,3,4) 175.357 estimate D2E/DX2 ! ! D26 D(11,2,3,5) -63.9175 estimate D2E/DX2 ! ! D27 D(11,2,3,6) 54.5908 estimate D2E/DX2 ! ! D28 D(1,2,7,8) -64.2366 estimate D2E/DX2 ! ! D29 D(1,2,7,9) 56.7681 estimate D2E/DX2 ! ! D30 D(1,2,7,10) 175.2759 estimate D2E/DX2 ! ! D31 D(3,2,7,8) 62.9755 estimate D2E/DX2 ! ! D32 D(3,2,7,9) -176.0197 estimate D2E/DX2 ! ! D33 D(3,2,7,10) -57.5119 estimate D2E/DX2 ! ! D34 D(11,2,7,8) -177.3305 estimate D2E/DX2 ! ! D35 D(11,2,7,9) -56.3257 estimate D2E/DX2 ! ! D36 D(11,2,7,10) 62.1821 estimate D2E/DX2 ! ! D37 D(1,2,11,12) -11.5585 estimate D2E/DX2 ! ! D38 D(3,2,11,12) -131.49 estimate D2E/DX2 ! ! D39 D(7,2,11,12) 107.4091 estimate D2E/DX2 ! ! D40 D(2,11,12,13) -11.5585 estimate D2E/DX2 ! ! D41 D(2,11,12,16) 107.4091 estimate D2E/DX2 ! ! D42 D(2,11,12,20) -131.49 estimate D2E/DX2 ! ! D43 D(11,12,13,1) 31.7334 estimate D2E/DX2 ! ! D44 D(11,12,13,14) -86.2271 estimate D2E/DX2 ! ! D45 D(11,12,13,15) 155.4057 estimate D2E/DX2 ! ! D46 D(16,12,13,1) -83.9015 estimate D2E/DX2 ! ! D47 D(16,12,13,14) 158.138 estimate D2E/DX2 ! ! D48 D(16,12,13,15) 39.7709 estimate D2E/DX2 ! ! D49 D(20,12,13,1) 149.4264 estimate D2E/DX2 ! ! D50 D(20,12,13,14) 31.4659 estimate D2E/DX2 ! ! D51 D(20,12,13,15) -86.9013 estimate D2E/DX2 ! ! D52 D(11,12,16,17) 62.1821 estimate D2E/DX2 ! ! D53 D(11,12,16,18) -177.3305 estimate D2E/DX2 ! ! D54 D(11,12,16,19) -56.3257 estimate D2E/DX2 ! ! D55 D(13,12,16,17) 175.2759 estimate D2E/DX2 ! ! D56 D(13,12,16,18) -64.2366 estimate D2E/DX2 ! ! D57 D(13,12,16,19) 56.7681 estimate D2E/DX2 ! ! D58 D(20,12,16,17) -57.5119 estimate D2E/DX2 ! ! D59 D(20,12,16,18) 62.9755 estimate D2E/DX2 ! ! D60 D(20,12,16,19) -176.0197 estimate D2E/DX2 ! ! D61 D(11,12,20,21) -63.9175 estimate D2E/DX2 ! ! D62 D(11,12,20,22) 54.5908 estimate D2E/DX2 ! ! D63 D(11,12,20,23) 175.357 estimate D2E/DX2 ! ! D64 D(13,12,20,21) -178.0991 estimate D2E/DX2 ! ! D65 D(13,12,20,22) -59.5908 estimate D2E/DX2 ! ! D66 D(13,12,20,23) 61.1754 estimate D2E/DX2 ! ! D67 D(16,12,20,21) 54.7787 estimate D2E/DX2 ! ! D68 D(16,12,20,22) 173.2869 estimate D2E/DX2 ! ! D69 D(16,12,20,23) -65.9468 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= 150 maximum allowed number of steps= 150. 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 1.539926 3 6 0 1.415013 0.000000 2.124891 4 1 0 1.978755 0.909754 1.816199 5 1 0 1.379298 -0.034567 3.237108 6 1 0 1.976693 -0.899591 1.785772 7 6 0 -0.846928 1.137395 2.121369 8 1 0 -0.425071 2.134237 1.858846 9 1 0 -1.892634 1.085353 1.744407 10 1 0 -0.894110 1.056822 3.230716 11 17 0 -0.795776 -1.516178 1.947646 12 6 0 -1.440941 -2.001419 0.383487 13 6 0 -1.257045 -0.742633 -0.484275 14 1 0 -2.135256 -0.069324 -0.351895 15 1 0 -1.198694 -0.994561 -1.569256 16 6 0 -0.600161 -3.180894 -0.117469 17 1 0 -0.690917 -4.044519 0.579155 18 1 0 -0.924582 -3.510783 -1.130632 19 1 0 0.477774 -2.908241 -0.162473 20 6 0 -2.912904 -2.391244 0.544141 21 1 0 -3.012493 -3.282842 1.203406 22 1 0 -3.485130 -1.563835 1.021324 23 1 0 -3.377840 -2.624664 -0.440795 24 1 0 0.056020 1.034804 -0.412431 25 1 0 0.896431 -0.548600 -0.370913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539926 0.000000 3 C 2.552924 1.531158 0.000000 4 H 2.835789 2.195325 1.113889 0.000000 5 H 3.518881 2.187255 1.113326 1.808334 0.000000 6 H 2.811683 2.185640 1.113442 1.809602 1.792073 7 C 2.551698 1.532655 2.531809 2.851216 2.752172 8 H 2.861985 2.199400 2.830486 2.698065 3.139914 9 H 2.793387 2.191316 3.501897 3.876034 3.766685 10 H 3.514802 2.185195 2.769796 3.205595 2.521816 11 Cl 2.593334 1.760197 2.686596 3.687878 2.930670 12 C 2.495807 2.723847 3.898030 4.714013 4.468267 13 C 1.538242 2.495807 3.807774 4.300345 4.615230 14 H 2.165169 2.853614 4.329398 4.752296 5.023370 15 H 2.211014 3.477504 4.633286 5.018357 5.537939 16 C 3.239148 3.636652 4.382601 5.208002 5.007077 17 H 4.143781 4.214093 4.814808 5.762139 5.237387 18 H 3.802470 4.506920 5.328953 6.054282 6.038965 19 H 2.951700 3.403571 3.816846 4.554687 4.541794 20 C 3.807774 3.898030 5.191115 6.036807 5.588291 21 H 4.615230 4.468267 5.588291 6.547208 5.828813 22 H 3.954088 3.854952 5.260688 6.050165 5.559767 23 H 4.300345 4.714013 6.036807 6.802884 6.547208 24 H 1.115373 2.210352 3.058707 2.946072 4.026631 25 H 1.114507 2.180792 2.607476 2.842830 3.676303 6 7 8 9 10 6 H 0.000000 7 C 3.497825 0.000000 8 H 3.870132 1.113811 0.000000 9 H 4.348955 1.112793 1.807483 0.000000 10 H 3.762570 1.113270 1.806335 1.790805 0.000000 11 Cl 2.844814 2.659745 3.670264 2.830613 2.876851 12 C 3.854952 3.636652 4.506920 3.403571 4.214093 13 C 3.954088 3.239148 3.802470 2.951700 4.143781 14 H 4.708195 3.038584 3.559184 2.405541 3.955219 15 H 4.620424 4.276645 4.705290 3.973407 5.228832 16 C 3.932791 4.870412 5.673367 4.830935 5.408788 17 H 4.296817 5.408788 6.315481 5.396066 5.752890 18 H 4.872488 5.673367 6.407241 5.507036 6.315481 19 H 3.174443 4.830935 5.507036 5.020341 5.396066 20 C 5.260688 4.382601 5.328953 3.816846 4.814808 21 H 5.559767 5.007077 6.038965 4.541794 5.237387 22 H 5.554918 3.932791 4.872488 3.174443 4.296817 23 H 6.050165 5.208002 6.054282 4.554687 5.762139 24 H 3.501853 2.691836 2.568832 2.907190 3.765070 25 H 2.437510 3.477549 3.730389 3.863064 4.330722 11 12 13 14 15 11 Cl 0.000000 12 C 1.760197 0.000000 13 C 2.593334 1.539926 0.000000 14 H 3.029107 2.180792 1.114507 0.000000 15 H 3.578133 2.210352 1.115373 1.793093 0.000000 16 C 2.659745 1.532655 2.551698 3.477549 2.691836 17 H 2.876851 2.185195 3.514802 4.330722 3.765070 18 H 3.670264 2.199400 2.861985 3.730389 2.568832 19 H 2.830613 2.191316 2.793387 3.863064 2.907190 20 C 2.686596 1.531158 2.552924 2.607475 3.058707 21 H 2.930670 2.187255 3.518881 3.676303 4.026631 22 H 2.844814 2.185640 2.811683 2.437510 3.501853 23 H 3.687878 2.195325 2.835789 2.842830 2.946072 24 H 3.578133 3.477504 2.211014 2.454476 2.651580 25 H 3.029107 2.853614 2.165169 3.069396 2.454476 16 17 18 19 20 16 C 0.000000 17 H 1.113270 0.000000 18 H 1.113811 1.806335 0.000000 19 H 1.112793 1.790805 1.807483 0.000000 20 C 2.531809 2.769796 2.830486 3.501897 0.000000 21 H 2.752172 2.521816 3.139914 3.766685 1.113326 22 H 3.497825 3.762570 3.870132 4.348955 1.113442 23 H 2.851216 3.205595 2.698065 3.876034 1.113889 24 H 4.276645 5.228832 4.705290 3.973407 4.633286 25 H 3.038584 3.955219 3.559184 2.405541 4.329398 21 22 23 24 25 21 H 0.000000 22 H 1.792073 0.000000 23 H 1.808334 1.809602 0.000000 24 H 5.537939 4.620424 5.018357 0.000000 25 H 5.023370 4.708195 4.752296 1.793093 0.000000 Stoichiometry C8H16Cl(1+) Framework group C2[C2(Cl),X(C8H16)] Deg. of freedom 35 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300162 0.708131 -1.416327 2 6 0 -0.000000 1.361923 -0.054773 3 6 0 1.082973 2.358832 0.366877 4 1 0 1.168420 3.194465 -0.364674 5 1 0 0.853127 2.786743 1.368655 6 1 0 2.070775 1.850991 0.444952 7 6 0 -1.394381 1.996479 -0.009257 8 1 0 -1.481188 2.840646 -0.730662 9 1 0 -2.179658 1.245009 -0.247881 10 1 0 -1.610529 2.383303 1.012025 11 17 0 0.000000 0.000000 1.060331 12 6 0 0.000000 -1.361923 -0.054773 13 6 0 -0.300162 -0.708131 -1.416327 14 1 0 -1.403100 -0.621778 -1.551219 15 1 0 0.085741 -1.323014 -2.263119 16 6 0 1.394381 -1.996479 -0.009257 17 1 0 1.610529 -2.383303 1.012025 18 1 0 1.481188 -2.840646 -0.730662 19 1 0 2.179658 -1.245009 -0.247881 20 6 0 -1.082973 -2.358832 0.366877 21 1 0 -0.853127 -2.786743 1.368655 22 1 0 -2.070775 -1.850991 0.444952 23 1 0 -1.168420 -3.194465 -0.364674 24 1 0 -0.085741 1.323014 -2.263119 25 1 0 1.403100 0.621778 -1.551219 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2315379 1.0593384 1.0584883 Standard basis: 6-31G(d) (6D, 7F) There are 87 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted cartesian basis functions of B symmetry. There are 87 symmetry adapted basis functions of A symmetry. There are 84 symmetry adapted basis functions of B symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 613.4570583438 Hartrees. NAtoms= 25 NActive= 25 NUniq= 13 SFac= 3.70D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 25. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 171 RedAO= T EigKep= 3.37D-03 NBF= 87 84 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 87 84 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=162249844. 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. Inv3: Mode=1 IEnd= 8578443. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 260. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1320 712. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 260. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1576 182. Error on total polarization charges = 0.00841 SCF Done: E(RB3LYP) = -774.471496919 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.65630 -10.29918 -10.29918 -10.22645 -10.22625 Alpha occ. eigenvalues -- -10.21336 -10.21336 -10.21210 -10.21210 -9.57543 Alpha occ. eigenvalues -- -7.33730 -7.33331 -7.32690 -1.01416 -0.85603 Alpha occ. eigenvalues -- -0.82834 -0.75855 -0.72293 -0.71577 -0.66703 Alpha occ. eigenvalues -- -0.62317 -0.59452 -0.51980 -0.51461 -0.48558 Alpha occ. eigenvalues -- -0.47103 -0.46853 -0.45441 -0.43985 -0.42519 Alpha occ. eigenvalues -- -0.41498 -0.41052 -0.39997 -0.39728 -0.38734 Alpha occ. eigenvalues -- -0.38286 -0.36788 -0.36233 -0.35233 -0.35122 Alpha virt. eigenvalues -- -0.03881 -0.00958 0.05070 0.08671 0.09190 Alpha virt. eigenvalues -- 0.11183 0.11772 0.11979 0.12374 0.13574 Alpha virt. eigenvalues -- 0.13592 0.14536 0.15337 0.15629 0.16458 Alpha virt. eigenvalues -- 0.17952 0.18745 0.19159 0.19322 0.20129 Alpha virt. eigenvalues -- 0.20333 0.20394 0.22866 0.23711 0.24352 Alpha virt. eigenvalues -- 0.35484 0.38608 0.41207 0.43241 0.45192 Alpha virt. eigenvalues -- 0.45918 0.46767 0.48026 0.49299 0.51519 Alpha virt. eigenvalues -- 0.53788 0.54279 0.58592 0.63963 0.64910 Alpha virt. eigenvalues -- 0.65368 0.65957 0.66964 0.68188 0.68365 Alpha virt. eigenvalues -- 0.71625 0.71684 0.75120 0.77698 0.78438 Alpha virt. eigenvalues -- 0.80686 0.83252 0.84501 0.84919 0.85386 Alpha virt. eigenvalues -- 0.86015 0.86508 0.86977 0.88038 0.88293 Alpha virt. eigenvalues -- 0.89360 0.90052 0.90928 0.93073 0.93603 Alpha virt. eigenvalues -- 0.93651 0.95199 0.95897 0.97419 0.98277 Alpha virt. eigenvalues -- 1.01023 1.01488 1.10215 1.10461 1.15597 Alpha virt. eigenvalues -- 1.21269 1.34013 1.36843 1.39258 1.40869 Alpha virt. eigenvalues -- 1.44882 1.45517 1.59372 1.62590 1.64263 Alpha virt. eigenvalues -- 1.67679 1.76528 1.76723 1.80484 1.81732 Alpha virt. eigenvalues -- 1.83997 1.86773 1.87693 1.90110 1.91654 Alpha virt. eigenvalues -- 1.93689 1.96876 1.98818 2.01802 2.03597 Alpha virt. eigenvalues -- 2.05215 2.06700 2.07477 2.15545 2.16982 Alpha virt. eigenvalues -- 2.18306 2.19524 2.20536 2.22083 2.25427 Alpha virt. eigenvalues -- 2.31783 2.35443 2.39858 2.41484 2.45518 Alpha virt. eigenvalues -- 2.47215 2.48944 2.59885 2.62986 2.67794 Alpha virt. eigenvalues -- 2.68686 2.76792 4.05015 4.12112 4.24342 Alpha virt. eigenvalues -- 4.25391 4.25534 4.29354 4.45393 4.56068 Alpha virt. eigenvalues -- 4.60108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.142714 0.341797 -0.045433 -0.004230 0.004526 -0.004529 2 C 0.341797 5.193271 0.356840 -0.022646 -0.032507 -0.032059 3 C -0.045433 0.356840 5.153403 0.370724 0.370632 0.368623 4 H -0.004230 -0.022646 0.370724 0.490201 -0.022723 -0.021434 5 H 0.004526 -0.032507 0.370632 -0.022723 0.522153 -0.026505 6 H -0.004529 -0.032059 0.368623 -0.021434 -0.026505 0.519936 7 C -0.051621 0.350861 -0.062775 -0.001985 -0.003934 0.004635 8 H -0.004044 -0.023173 -0.002303 0.001172 -0.000085 0.000009 9 H -0.004403 -0.034237 0.004575 0.000002 -0.000009 -0.000163 10 H 0.004634 -0.031353 -0.004624 -0.000102 0.003676 -0.000016 11 Cl -0.082025 0.206254 -0.059774 0.004204 -0.003322 -0.000680 12 C -0.043467 -0.025416 0.001828 -0.000057 0.000000 -0.000170 13 C 0.332814 -0.043467 0.004357 0.000121 -0.000186 0.000068 14 H -0.037420 -0.004489 0.000022 -0.000005 0.000005 -0.000002 15 H -0.022359 0.004300 -0.000109 -0.000001 0.000002 -0.000006 16 C -0.001439 -0.001365 0.000036 -0.000003 0.000006 0.000053 17 H -0.000177 0.000014 0.000012 -0.000000 0.000000 0.000002 18 H 0.000131 -0.000031 0.000001 -0.000000 -0.000000 0.000002 19 H 0.001964 0.000102 -0.000155 0.000005 -0.000001 0.000457 20 C 0.004357 0.001828 -0.000089 0.000002 -0.000001 -0.000002 21 H -0.000186 0.000000 -0.000001 0.000000 0.000000 0.000000 22 H 0.000068 -0.000170 -0.000002 0.000000 0.000000 -0.000000 23 H 0.000121 -0.000057 0.000002 -0.000000 0.000000 0.000000 24 H 0.371658 -0.026758 0.000027 0.000671 -0.000096 -0.000065 25 H 0.377514 -0.043638 -0.004404 -0.000098 0.000140 0.003934 7 8 9 10 11 12 1 C -0.051621 -0.004044 -0.004403 0.004634 -0.082025 -0.043467 2 C 0.350861 -0.023173 -0.034237 -0.031353 0.206254 -0.025416 3 C -0.062775 -0.002303 0.004575 -0.004624 -0.059774 0.001828 4 H -0.001985 0.001172 0.000002 -0.000102 0.004204 -0.000057 5 H -0.003934 -0.000085 -0.000009 0.003676 -0.003322 0.000000 6 H 0.004635 0.000009 -0.000163 -0.000016 -0.000680 -0.000170 7 C 5.173362 0.369740 0.370825 0.371172 -0.069711 -0.001365 8 H 0.369740 0.493792 -0.022270 -0.022192 0.004722 -0.000031 9 H 0.370825 -0.022270 0.522652 -0.026365 -0.001550 0.000102 10 H 0.371172 -0.022192 -0.026365 0.519592 -0.002719 0.000014 11 Cl -0.069711 0.004722 -0.001550 -0.002719 16.487422 0.206254 12 C -0.001365 -0.000031 0.000102 0.000014 0.206254 5.193271 13 C -0.001439 0.000131 0.001964 -0.000177 -0.082025 0.341797 14 H 0.001912 0.000134 0.002796 -0.000100 0.002085 -0.043638 15 H -0.000030 -0.000007 -0.000038 0.000002 0.004723 -0.026758 16 C -0.000019 0.000003 0.000007 -0.000001 -0.069711 0.350861 17 H -0.000001 0.000000 0.000000 -0.000000 -0.002719 -0.031353 18 H 0.000003 -0.000000 0.000000 0.000000 0.004722 -0.023173 19 H 0.000007 0.000000 -0.000003 0.000000 -0.001550 -0.034237 20 C 0.000036 0.000001 -0.000155 0.000012 -0.059774 0.356840 21 H 0.000006 -0.000000 -0.000001 0.000000 -0.003322 -0.032507 22 H 0.000053 0.000002 0.000457 0.000002 -0.000680 -0.032059 23 H -0.000003 -0.000000 0.000005 -0.000000 0.004204 -0.022646 24 H -0.004924 0.001671 0.000067 0.000127 0.004723 0.004300 25 H 0.004603 0.000058 -0.000019 -0.000145 0.002085 -0.004489 13 14 15 16 17 18 1 C 0.332814 -0.037420 -0.022359 -0.001439 -0.000177 0.000131 2 C -0.043467 -0.004489 0.004300 -0.001365 0.000014 -0.000031 3 C 0.004357 0.000022 -0.000109 0.000036 0.000012 0.000001 4 H 0.000121 -0.000005 -0.000001 -0.000003 -0.000000 -0.000000 5 H -0.000186 0.000005 0.000002 0.000006 0.000000 -0.000000 6 H 0.000068 -0.000002 -0.000006 0.000053 0.000002 0.000002 7 C -0.001439 0.001912 -0.000030 -0.000019 -0.000001 0.000003 8 H 0.000131 0.000134 -0.000007 0.000003 0.000000 -0.000000 9 H 0.001964 0.002796 -0.000038 0.000007 0.000000 0.000000 10 H -0.000177 -0.000100 0.000002 -0.000001 -0.000000 0.000000 11 Cl -0.082025 0.002085 0.004723 -0.069711 -0.002719 0.004722 12 C 0.341797 -0.043638 -0.026758 0.350861 -0.031353 -0.023173 13 C 5.142714 0.377514 0.371658 -0.051621 0.004634 -0.004044 14 H 0.377514 0.531990 -0.025009 0.004603 -0.000145 0.000058 15 H 0.371658 -0.025009 0.488925 -0.004924 0.000127 0.001671 16 C -0.051621 0.004603 -0.004924 5.173362 0.371172 0.369740 17 H 0.004634 -0.000145 0.000127 0.371172 0.519592 -0.022192 18 H -0.004044 0.000058 0.001671 0.369740 -0.022192 0.493792 19 H -0.004403 -0.000019 0.000067 0.370825 -0.026365 -0.022270 20 C -0.045433 -0.004404 0.000027 -0.062775 -0.004624 -0.002303 21 H 0.004526 0.000140 -0.000096 -0.003934 0.003676 -0.000085 22 H -0.004529 0.003934 -0.000065 0.004635 -0.000016 0.000009 23 H -0.004230 -0.000098 0.000671 -0.001985 -0.000102 0.001172 24 H -0.022359 -0.004797 0.000101 -0.000030 0.000002 -0.000007 25 H -0.037420 0.004569 -0.004797 0.001912 -0.000100 0.000134 19 20 21 22 23 24 1 C 0.001964 0.004357 -0.000186 0.000068 0.000121 0.371658 2 C 0.000102 0.001828 0.000000 -0.000170 -0.000057 -0.026758 3 C -0.000155 -0.000089 -0.000001 -0.000002 0.000002 0.000027 4 H 0.000005 0.000002 0.000000 0.000000 -0.000000 0.000671 5 H -0.000001 -0.000001 0.000000 0.000000 0.000000 -0.000096 6 H 0.000457 -0.000002 0.000000 -0.000000 0.000000 -0.000065 7 C 0.000007 0.000036 0.000006 0.000053 -0.000003 -0.004924 8 H 0.000000 0.000001 -0.000000 0.000002 -0.000000 0.001671 9 H -0.000003 -0.000155 -0.000001 0.000457 0.000005 0.000067 10 H 0.000000 0.000012 0.000000 0.000002 -0.000000 0.000127 11 Cl -0.001550 -0.059774 -0.003322 -0.000680 0.004204 0.004723 12 C -0.034237 0.356840 -0.032507 -0.032059 -0.022646 0.004300 13 C -0.004403 -0.045433 0.004526 -0.004529 -0.004230 -0.022359 14 H -0.000019 -0.004404 0.000140 0.003934 -0.000098 -0.004797 15 H 0.000067 0.000027 -0.000096 -0.000065 0.000671 0.000101 16 C 0.370825 -0.062775 -0.003934 0.004635 -0.001985 -0.000030 17 H -0.026365 -0.004624 0.003676 -0.000016 -0.000102 0.000002 18 H -0.022270 -0.002303 -0.000085 0.000009 0.001172 -0.000007 19 H 0.522652 0.004575 -0.000009 -0.000163 0.000002 -0.000038 20 C 0.004575 5.153403 0.370632 0.368623 0.370724 -0.000109 21 H -0.000009 0.370632 0.522153 -0.026505 -0.022723 0.000002 22 H -0.000163 0.368623 -0.026505 0.519936 -0.021434 -0.000006 23 H 0.000002 0.370724 -0.022723 -0.021434 0.490201 -0.000001 24 H -0.000038 -0.000109 0.000002 -0.000006 -0.000001 0.488925 25 H 0.002796 0.000022 0.000005 -0.000002 -0.000005 -0.025009 25 1 C 0.377514 2 C -0.043638 3 C -0.004404 4 H -0.000098 5 H 0.000140 6 H 0.003934 7 C 0.004603 8 H 0.000058 9 H -0.000019 10 H -0.000145 11 Cl 0.002085 12 C -0.004489 13 C -0.037420 14 H 0.004569 15 H -0.004797 16 C 0.001912 17 H -0.000100 18 H 0.000134 19 H 0.002796 20 C 0.000022 21 H 0.000005 22 H -0.000002 23 H -0.000005 24 H -0.025009 25 H 0.531990 Mulliken charges: 1 1 C -0.280964 2 C -0.133902 3 C -0.451413 4 H 0.206183 5 H 0.188228 6 H 0.187913 7 C -0.449408 8 H 0.202669 9 H 0.185761 10 H 0.188563 11 Cl 0.508163 12 C -0.133902 13 C -0.280964 14 H 0.190364 15 H 0.211924 16 C -0.449408 17 H 0.188563 18 H 0.202669 19 H 0.185761 20 C -0.451413 21 H 0.188228 22 H 0.187913 23 H 0.206183 24 H 0.211924 25 H 0.190364 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.121324 2 C -0.133902 3 C 0.130911 7 C 0.127585 11 Cl 0.508163 12 C -0.133902 13 C 0.121324 16 C 0.127585 20 C 0.130911 Electronic spatial extent (au): = 1411.5389 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.4569 Tot= 0.4569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.1803 YY= -45.4394 ZZ= -55.4558 XY= -0.0495 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4885 YY= 7.2524 ZZ= -2.7639 XY= -0.0495 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 1.3346 XYY= -0.0000 XXY= 0.0000 XXZ= 0.6073 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.0583 XYZ= 0.8498 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -393.4922 YYYY= -991.0448 ZZZZ= -334.8385 XXXY= 1.1811 XXXZ= -0.0000 YYYX= 3.6841 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -233.4517 XXZZ= -127.3678 YYZZ= -218.1200 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.4020 N-N= 6.134570583438D+02 E-N=-3.030286047886D+03 KE= 7.698163156677D+02 Symmetry A KE= 5.248200328793D+02 Symmetry B KE= 2.449962827884D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010261615 -0.007155250 -0.019242333 2 6 0.027900948 0.060565039 -0.016270861 3 6 0.011373052 -0.011330548 0.010642647 4 1 -0.010366955 -0.009499613 0.001915890 5 1 0.001359084 0.002730963 -0.011510703 6 1 -0.004184377 0.011326646 0.002332085 7 6 -0.014525086 0.005749532 0.009612920 8 1 -0.001895687 -0.013721147 0.001571280 9 1 0.011251186 0.003266695 0.003244069 10 1 0.001161732 0.002305916 -0.011508218 11 17 -0.004489951 -0.030734057 0.058785211 12 6 -0.021922052 -0.019639036 -0.062008545 13 6 -0.008316850 0.020467309 -0.006219723 14 1 0.007190154 -0.009030787 -0.002436521 15 1 -0.000422416 -0.000451036 0.015209483 16 6 0.013603605 -0.012057141 0.002451682 17 1 0.000367134 0.008159293 -0.008508649 18 1 0.000834080 0.006454369 0.012327930 19 1 -0.011332011 -0.003819953 -0.002185849 20 6 -0.013247671 -0.001501366 0.013901030 21 1 0.000198417 0.007930251 -0.008881064 22 1 0.004574891 -0.008653552 -0.007444929 23 1 0.009450498 0.003226395 0.010082931 24 1 -0.001425901 -0.012200830 0.008989816 25 1 -0.007397438 0.007611907 0.005150420 ------------------------------------------------------------------- Cartesian Forces: Max 0.062008545 RMS 0.015918379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047485677 RMS 0.007473895 Search for a local minimum. Step number 1 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00286 0.00334 0.00334 0.00354 0.00354 Eigenvalues --- 0.00419 0.02793 0.02976 0.03998 0.04131 Eigenvalues --- 0.04627 0.04975 0.05436 0.05436 0.05474 Eigenvalues --- 0.05483 0.05483 0.05608 0.05608 0.05630 Eigenvalues --- 0.05630 0.06356 0.07550 0.07575 0.07999 Eigenvalues --- 0.08427 0.08975 0.10560 0.13298 0.14077 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17233 0.18379 0.25052 Eigenvalues --- 0.27746 0.27913 0.29171 0.29180 0.29180 Eigenvalues --- 0.29220 0.29317 0.29317 0.32038 0.32038 Eigenvalues --- 0.32127 0.32127 0.32192 0.32192 0.32200 Eigenvalues --- 0.32200 0.32238 0.32238 0.32250 0.32250 Eigenvalues --- 0.32256 0.32256 0.32306 0.32306 RFO step: Lambda=-2.75016508D-02 EMin= 2.86039443D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04686471 RMS(Int)= 0.00078332 Iteration 2 RMS(Cart)= 0.00113284 RMS(Int)= 0.00021284 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00021283 ClnCor: largest displacement from symmetrization is 9.57D-10 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91004 0.00475 0.00000 0.01187 0.01179 2.92183 R2 2.90686 0.00250 0.00000 0.00345 0.00320 2.91006 R3 2.10775 -0.01471 0.00000 -0.04230 -0.04230 2.06545 R4 2.10611 -0.01141 0.00000 -0.03272 -0.03272 2.07339 R5 2.89347 -0.00040 0.00000 -0.00124 -0.00124 2.89223 R6 2.89630 0.00155 0.00000 0.00486 0.00486 2.90116 R7 3.32629 0.04749 0.00000 0.15188 0.15205 3.47834 R8 2.10494 -0.01354 0.00000 -0.03874 -0.03874 2.06621 R9 2.10388 -0.01163 0.00000 -0.03322 -0.03322 2.07067 R10 2.10410 -0.01198 0.00000 -0.03423 -0.03423 2.06987 R11 2.10480 -0.01337 0.00000 -0.03826 -0.03826 2.06654 R12 2.10287 -0.01182 0.00000 -0.03372 -0.03372 2.06916 R13 2.10378 -0.01168 0.00000 -0.03338 -0.03338 2.07040 R14 3.32629 0.04749 0.00000 0.15188 0.15205 3.47834 R15 2.91004 0.00475 0.00000 0.01187 0.01179 2.92183 R16 2.89630 0.00155 0.00000 0.00486 0.00486 2.90116 R17 2.89347 -0.00040 0.00000 -0.00124 -0.00124 2.89223 R18 2.10611 -0.01141 0.00000 -0.03272 -0.03272 2.07339 R19 2.10775 -0.01471 0.00000 -0.04230 -0.04230 2.06545 R20 2.10378 -0.01168 0.00000 -0.03338 -0.03338 2.07040 R21 2.10480 -0.01337 0.00000 -0.03826 -0.03826 2.06654 R22 2.10287 -0.01182 0.00000 -0.03372 -0.03372 2.06916 R23 2.10388 -0.01163 0.00000 -0.03322 -0.03322 2.07067 R24 2.10410 -0.01198 0.00000 -0.03423 -0.03423 2.06987 R25 2.10494 -0.01354 0.00000 -0.03874 -0.03874 2.06621 A1 1.89107 0.00698 0.00000 0.01729 0.01654 1.90761 A2 1.94956 -0.00671 0.00000 -0.04157 -0.04152 1.90804 A3 1.91007 -0.00056 0.00000 0.00227 0.00187 1.91194 A4 1.95254 -0.00091 0.00000 -0.00589 -0.00564 1.94690 A5 1.89112 -0.00015 0.00000 0.02721 0.02703 1.91816 A6 1.86839 0.00138 0.00000 0.00258 0.00235 1.87074 A7 1.96280 0.00161 0.00000 0.01019 0.01005 1.97285 A8 1.95991 0.00029 0.00000 0.01111 0.01100 1.97091 A9 1.80455 -0.00106 0.00000 -0.01514 -0.01508 1.78947 A10 1.94522 -0.00055 0.00000 0.00156 0.00143 1.94665 A11 1.90637 -0.00101 0.00000 -0.01527 -0.01519 1.89117 A12 1.87709 0.00060 0.00000 0.00515 0.00513 1.88223 A13 1.94103 -0.00782 0.00000 -0.04979 -0.04974 1.89129 A14 1.93052 0.00268 0.00000 0.01774 0.01733 1.94785 A15 1.92819 0.00329 0.00000 0.02209 0.02176 1.94995 A16 1.89489 0.00103 0.00000 -0.00313 -0.00316 1.89173 A17 1.89670 0.00107 0.00000 -0.00099 -0.00086 1.89584 A18 1.87063 -0.00001 0.00000 0.01586 0.01515 1.88578 A19 1.94493 -0.00722 0.00000 -0.04528 -0.04521 1.89972 A20 1.93484 0.00384 0.00000 0.02432 0.02410 1.95894 A21 1.92596 0.00212 0.00000 0.01421 0.01386 1.93982 A22 1.89434 0.00073 0.00000 -0.00156 -0.00137 1.89297 A23 1.89198 0.00122 0.00000 -0.00086 -0.00091 1.89107 A24 1.86957 -0.00051 0.00000 0.01066 0.01008 1.87965 A25 1.76943 -0.01291 0.00000 -0.03648 -0.03597 1.73345 A26 1.80455 -0.00106 0.00000 -0.01514 -0.01508 1.78947 A27 1.87709 0.00060 0.00000 0.00515 0.00513 1.88223 A28 1.90637 -0.00101 0.00000 -0.01527 -0.01519 1.89117 A29 1.95991 0.00029 0.00000 0.01111 0.01100 1.97091 A30 1.96280 0.00161 0.00000 0.01019 0.01005 1.97285 A31 1.94522 -0.00055 0.00000 0.00156 0.00143 1.94665 A32 1.89107 0.00698 0.00000 0.01729 0.01654 1.90761 A33 1.89112 -0.00015 0.00000 0.02721 0.02703 1.91816 A34 1.95254 -0.00091 0.00000 -0.00589 -0.00564 1.94690 A35 1.91007 -0.00056 0.00000 0.00227 0.00187 1.91194 A36 1.94956 -0.00671 0.00000 -0.04157 -0.04152 1.90804 A37 1.86839 0.00138 0.00000 0.00258 0.00235 1.87074 A38 1.92596 0.00212 0.00000 0.01421 0.01386 1.93982 A39 1.94493 -0.00722 0.00000 -0.04528 -0.04521 1.89972 A40 1.93484 0.00384 0.00000 0.02432 0.02410 1.95894 A41 1.89198 0.00122 0.00000 -0.00086 -0.00091 1.89107 A42 1.86957 -0.00051 0.00000 0.01066 0.01008 1.87965 A43 1.89434 0.00073 0.00000 -0.00156 -0.00137 1.89297 A44 1.93052 0.00268 0.00000 0.01774 0.01733 1.94785 A45 1.92819 0.00329 0.00000 0.02209 0.02176 1.94995 A46 1.94103 -0.00782 0.00000 -0.04979 -0.04974 1.89129 A47 1.87063 -0.00001 0.00000 0.01586 0.01515 1.88578 A48 1.89489 0.00103 0.00000 -0.00313 -0.00316 1.89173 A49 1.89670 0.00107 0.00000 -0.00099 -0.00086 1.89584 D1 2.60798 0.00044 0.00000 0.01018 0.01007 2.61806 D2 -1.46436 0.00125 0.00000 0.02976 0.02976 -1.43459 D3 0.55385 0.00149 0.00000 0.03231 0.03217 0.58602 D4 -1.51671 -0.00029 0.00000 -0.01276 -0.01291 -1.52962 D5 0.69413 0.00052 0.00000 0.00681 0.00678 0.70091 D6 2.71234 0.00076 0.00000 0.00936 0.00918 2.72152 D7 0.54918 -0.00308 0.00000 -0.03371 -0.03369 0.51550 D8 2.76003 -0.00227 0.00000 -0.01414 -0.01400 2.74603 D9 -1.50495 -0.00203 0.00000 -0.01159 -0.01159 -1.51654 D10 -0.74436 -0.00624 0.00000 -0.06121 -0.06163 -0.80599 D11 1.32648 -0.00310 0.00000 -0.03362 -0.03372 1.29276 D12 -2.90105 -0.00204 0.00000 -0.01681 -0.01698 -2.91803 D13 -2.90105 -0.00204 0.00000 -0.01681 -0.01698 -2.91803 D14 -0.83021 0.00111 0.00000 0.01079 0.01093 -0.81928 D15 1.22543 0.00217 0.00000 0.02760 0.02767 1.25311 D16 1.32648 -0.00310 0.00000 -0.03362 -0.03372 1.29276 D17 -2.88586 0.00004 0.00000 -0.00602 -0.00581 -2.89167 D18 -0.83021 0.00111 0.00000 0.01079 0.01093 -0.81928 D19 1.06771 0.00103 0.00000 0.02150 0.02145 1.08916 D20 -3.10842 -0.00108 0.00000 -0.00375 -0.00394 -3.11236 D21 -1.04006 0.00267 0.00000 0.04101 0.04121 -0.99885 D22 -1.15099 -0.00021 0.00000 -0.00296 -0.00300 -1.15399 D23 0.95607 -0.00232 0.00000 -0.02822 -0.02839 0.92768 D24 3.02443 0.00143 0.00000 0.01654 0.01676 3.04119 D25 3.06056 0.00003 0.00000 -0.00052 -0.00055 3.06001 D26 -1.11557 -0.00208 0.00000 -0.02578 -0.02594 -1.14151 D27 0.95279 0.00167 0.00000 0.01898 0.01921 0.97200 D28 -1.12114 -0.00134 0.00000 -0.02188 -0.02180 -1.14294 D29 0.99079 -0.00268 0.00000 -0.03797 -0.03817 0.95262 D30 3.05914 0.00046 0.00000 -0.00041 -0.00027 3.05887 D31 1.09913 0.00062 0.00000 0.00206 0.00211 1.10124 D32 -3.07212 -0.00072 0.00000 -0.01404 -0.01425 -3.08637 D33 -1.00377 0.00242 0.00000 0.02352 0.02365 -0.98012 D34 -3.09500 -0.00057 0.00000 -0.01248 -0.01242 -3.10742 D35 -0.98307 -0.00191 0.00000 -0.02857 -0.02878 -1.01185 D36 1.08528 0.00123 0.00000 0.00898 0.00912 1.09440 D37 -0.20173 0.00055 0.00000 -0.00808 -0.00789 -0.20962 D38 -2.29493 -0.00026 0.00000 -0.00448 -0.00457 -2.29950 D39 1.87464 0.00063 0.00000 -0.00058 -0.00055 1.87409 D40 -0.20173 0.00055 0.00000 -0.00808 -0.00789 -0.20962 D41 1.87464 0.00063 0.00000 -0.00058 -0.00055 1.87409 D42 -2.29493 -0.00026 0.00000 -0.00448 -0.00457 -2.29950 D43 0.55385 0.00149 0.00000 0.03231 0.03217 0.58602 D44 -1.50495 -0.00203 0.00000 -0.01159 -0.01159 -1.51654 D45 2.71234 0.00076 0.00000 0.00936 0.00918 2.72152 D46 -1.46436 0.00125 0.00000 0.02976 0.02976 -1.43459 D47 2.76003 -0.00227 0.00000 -0.01414 -0.01400 2.74603 D48 0.69413 0.00052 0.00000 0.00681 0.00678 0.70091 D49 2.60798 0.00044 0.00000 0.01018 0.01007 2.61806 D50 0.54918 -0.00308 0.00000 -0.03371 -0.03369 0.51550 D51 -1.51671 -0.00029 0.00000 -0.01276 -0.01291 -1.52962 D52 1.08528 0.00123 0.00000 0.00898 0.00912 1.09440 D53 -3.09500 -0.00057 0.00000 -0.01248 -0.01242 -3.10742 D54 -0.98307 -0.00191 0.00000 -0.02857 -0.02878 -1.01185 D55 3.05914 0.00046 0.00000 -0.00041 -0.00027 3.05887 D56 -1.12114 -0.00134 0.00000 -0.02188 -0.02180 -1.14294 D57 0.99079 -0.00268 0.00000 -0.03797 -0.03817 0.95262 D58 -1.00377 0.00242 0.00000 0.02352 0.02365 -0.98012 D59 1.09913 0.00062 0.00000 0.00206 0.00211 1.10124 D60 -3.07212 -0.00072 0.00000 -0.01404 -0.01425 -3.08637 D61 -1.11557 -0.00208 0.00000 -0.02578 -0.02594 -1.14151 D62 0.95279 0.00167 0.00000 0.01898 0.01921 0.97200 D63 3.06056 0.00003 0.00000 -0.00052 -0.00055 3.06001 D64 -3.10842 -0.00108 0.00000 -0.00375 -0.00394 -3.11236 D65 -1.04006 0.00267 0.00000 0.04101 0.04121 -0.99885 D66 1.06771 0.00103 0.00000 0.02150 0.02145 1.08916 D67 0.95607 -0.00232 0.00000 -0.02822 -0.02839 0.92768 D68 3.02443 0.00143 0.00000 0.01654 0.01676 3.04119 D69 -1.15099 -0.00021 0.00000 -0.00296 -0.00300 -1.15399 Item Value Threshold Converged? Maximum Force 0.047486 0.000450 NO RMS Force 0.007474 0.000300 NO Maximum Displacement 0.152843 0.001800 NO RMS Displacement 0.046181 0.001200 NO Predicted change in Energy=-1.541514D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006213 -0.018982 0.015358 2 6 0 0.017754 0.031095 1.560668 3 6 0 1.430507 0.030674 2.149361 4 1 0 1.945966 0.932695 1.808531 5 1 0 1.411055 0.036761 3.244921 6 1 0 2.004605 -0.843942 1.825022 7 6 0 -0.828857 1.179214 2.128117 8 1 0 -0.375348 2.130426 1.835859 9 1 0 -1.858678 1.157520 1.756744 10 1 0 -0.868449 1.137703 3.222222 11 17 0 -0.801122 -1.552774 2.017643 12 6 0 -1.459069 -2.035073 0.367637 13 6 0 -1.266221 -0.743930 -0.460846 14 1 0 -2.138549 -0.091115 -0.331595 15 1 0 -1.209004 -1.000187 -1.521830 16 6 0 -0.616262 -3.209230 -0.150009 17 1 0 -0.710280 -4.082288 0.505190 18 1 0 -0.971345 -3.486706 -1.146409 19 1 0 0.447160 -2.957530 -0.218568 20 6 0 -2.929264 -2.427844 0.531005 21 1 0 -3.040440 -3.328090 1.145711 22 1 0 -3.513999 -1.626043 0.994620 23 1 0 -3.343002 -2.633579 -0.459953 24 1 0 0.060221 0.998614 -0.379876 25 1 0 0.895908 -0.552921 -0.341268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546164 0.000000 3 C 2.566135 1.530501 0.000000 4 H 2.807810 2.142970 1.093391 0.000000 5 H 3.522324 2.185870 1.095750 1.775400 0.000000 6 H 2.819399 2.187042 1.095326 1.777681 1.773148 7 C 2.568418 1.535228 2.534625 2.804024 2.751301 8 H 2.842494 2.153473 2.787177 2.612241 3.091945 9 H 2.809698 2.197333 3.498953 3.811632 3.763234 10 H 3.519507 2.184193 2.767985 3.156181 2.531547 11 Cl 2.648293 1.840659 2.739494 3.710495 2.987735 12 C 2.517096 2.805954 3.973852 4.741105 4.561674 13 C 1.539937 2.517096 3.832171 4.275428 4.637887 14 H 2.173841 2.871452 4.348349 4.723514 5.040586 15 H 2.191452 3.474229 4.637600 4.978068 5.537317 16 C 3.254612 3.718615 4.469155 5.249421 5.115859 17 H 4.154967 4.308595 4.919627 5.822748 5.382634 18 H 3.785555 4.547692 5.385439 6.064113 6.113462 19 H 2.980641 3.504562 3.937439 4.635666 4.678742 20 C 3.832171 3.973852 5.260323 6.057488 5.681372 21 H 4.637887 4.561674 5.681372 6.592258 5.961939 22 H 3.991678 3.942055 5.341001 6.084473 5.664356 23 H 4.275428 4.741105 6.057488 6.770340 6.592258 24 H 1.092990 2.168780 3.035067 2.889550 3.986109 25 H 1.097192 2.174762 2.613352 2.816258 3.670674 6 7 8 9 10 6 H 0.000000 7 C 3.494787 0.000000 8 H 3.809352 1.093567 0.000000 9 H 4.351490 1.094952 1.775689 0.000000 10 H 3.759458 1.095608 1.775007 1.768777 0.000000 11 Cl 2.900284 2.734362 3.712181 2.920991 2.948594 12 C 3.942055 3.718615 4.547692 3.504562 4.308595 13 C 3.991678 3.254612 3.785555 2.980641 4.154967 14 H 4.731117 3.062550 3.569591 2.449199 3.968975 15 H 4.642533 4.268069 4.665811 3.978293 5.214650 16 C 4.045278 4.949091 5.702073 4.924206 5.507392 17 H 4.427125 5.507392 6.362443 5.508248 5.886900 18 H 4.966878 5.702073 6.387590 5.548377 6.362443 19 H 3.327032 4.924206 5.548377 5.113940 5.508248 20 C 5.341001 4.469155 5.385439 3.937439 4.919627 21 H 5.664356 5.115859 6.113462 4.678742 5.382634 22 H 5.635268 4.045278 4.966878 3.327032 4.427125 23 H 6.084473 5.249421 6.064113 4.635666 5.822748 24 H 3.469469 2.667040 2.525906 2.876207 3.722483 25 H 2.450860 3.474618 3.681891 3.861995 4.320836 11 12 13 14 15 11 Cl 0.000000 12 C 1.840659 0.000000 13 C 2.648293 1.546164 0.000000 14 H 3.073121 2.174762 1.097192 0.000000 15 H 3.605494 2.168780 1.092990 1.762704 0.000000 16 C 2.734362 1.535228 2.568418 3.474618 2.667040 17 H 2.948594 2.184193 3.519507 4.320836 3.722483 18 H 3.712181 2.153473 2.842494 3.681891 2.525906 19 H 2.920991 2.197333 2.809698 3.861995 2.876207 20 C 2.739494 1.530501 2.566135 2.613352 3.035067 21 H 2.987735 2.185870 3.522324 3.670674 3.986109 22 H 2.900284 2.187042 2.819399 2.450860 3.469469 23 H 3.710495 2.142970 2.807810 2.816258 2.889550 24 H 3.605494 3.474229 2.191452 2.454471 2.628725 25 H 3.073121 2.871452 2.173841 3.069412 2.454471 16 17 18 19 20 16 C 0.000000 17 H 1.095608 0.000000 18 H 1.093567 1.775007 0.000000 19 H 1.094952 1.768777 1.775689 0.000000 20 C 2.534625 2.767985 2.787177 3.498953 0.000000 21 H 2.751301 2.531547 3.091945 3.763234 1.095750 22 H 3.494787 3.759458 3.809352 4.351490 1.095326 23 H 2.804024 3.156181 2.612241 3.811632 1.093391 24 H 4.268069 5.214650 4.665811 3.978293 4.637600 25 H 3.062550 3.968975 3.569591 2.449199 4.348349 21 22 23 24 25 21 H 0.000000 22 H 1.773148 0.000000 23 H 1.775400 1.777681 0.000000 24 H 5.537317 4.642533 4.978068 0.000000 25 H 5.040586 4.731117 4.723514 1.762704 0.000000 Stoichiometry C8H16Cl(1+) Framework group C2[C2(Cl),X(C8H16)] Deg. of freedom 35 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314084 0.702996 -1.412071 2 6 0 -0.000000 1.402977 -0.069685 3 6 0 1.083709 2.396523 0.355608 4 1 0 1.140928 3.187108 -0.397522 5 1 0 0.852148 2.856575 1.322768 6 1 0 2.065216 1.916753 0.434369 7 6 0 -1.394677 2.044077 -0.041521 8 1 0 -1.423671 2.858931 -0.770260 9 1 0 -2.184950 1.328190 -0.290303 10 1 0 -1.619510 2.457862 0.947716 11 17 0 0.000000 -0.000000 1.121819 12 6 0 -0.000000 -1.402977 -0.069685 13 6 0 -0.314084 -0.702996 -1.412071 14 1 0 -1.401024 -0.626462 -1.540652 15 1 0 0.066395 -1.312685 -2.235566 16 6 0 1.394677 -2.044077 -0.041521 17 1 0 1.619510 -2.457862 0.947716 18 1 0 1.423671 -2.858931 -0.770260 19 1 0 2.184950 -1.328190 -0.290303 20 6 0 -1.083709 -2.396523 0.355608 21 1 0 -0.852148 -2.856575 1.322768 22 1 0 -2.065216 -1.916753 0.434369 23 1 0 -1.140928 -3.187108 -0.397522 24 1 0 -0.066395 1.312685 -2.235566 25 1 0 1.401024 0.626462 -1.540652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1978866 1.0294961 1.0207949 Standard basis: 6-31G(d) (6D, 7F) There are 87 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted cartesian basis functions of B symmetry. There are 87 symmetry adapted basis functions of A symmetry. There are 84 symmetry adapted basis functions of B symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 606.4229410162 Hartrees. NAtoms= 25 NActive= 25 NUniq= 13 SFac= 3.70D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 25. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 171 RedAO= T EigKep= 3.51D-03 NBF= 87 84 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 87 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/556345/Gau-11231.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000000 -0.000000 0.001410 Ang= 0.16 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=162249844. 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. Inv3: Mode=1 IEnd= 8497467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1681. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1672 388. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1681. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 1507 374. Error on total polarization charges = 0.00828 SCF Done: E(RB3LYP) = -774.489951460 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0059 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000688850 -0.010036321 -0.002388079 2 6 0.016117399 0.035931190 -0.010944931 3 6 -0.001535644 -0.008190067 0.003729315 4 1 -0.001055907 0.000966046 -0.000742804 5 1 -0.000388524 0.001495365 -0.001293667 6 1 -0.000514048 0.001675308 -0.001264010 7 6 -0.005439650 -0.006183455 0.003464511 8 1 0.001731469 -0.000811736 -0.000716051 9 1 0.001361701 0.000487820 -0.001116945 10 1 0.001082371 0.000241912 -0.001134975 11 17 -0.002283896 -0.015633446 0.029902184 12 6 -0.012420006 -0.010622247 -0.037463633 13 6 0.000341135 0.007656186 0.006940578 14 1 0.000745590 -0.001591987 0.000200779 15 1 0.000732560 -0.001626110 0.000470681 16 6 0.004590243 0.000369204 0.007656441 17 1 -0.000921857 0.000856817 -0.000966571 18 1 -0.001680846 0.001158252 0.000053268 19 1 -0.001185440 0.000718704 -0.001190782 20 6 0.000564942 0.001545536 0.008979719 21 1 0.000632831 0.000176937 -0.001904957 22 1 0.000764904 0.000041817 -0.002020346 23 1 0.001195296 -0.000011920 -0.001082159 24 1 -0.000883612 0.000592147 0.001506987 25 1 -0.000862162 0.000794047 0.001325445 ------------------------------------------------------------------- Cartesian Forces: Max 0.037463633 RMS 0.008230770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022867661 RMS 0.003076933 Search for a local minimum. Step number 2 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.85D-02 DEPred=-1.54D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 5.0454D-01 1.0389D+00 Trust test= 1.20D+00 RLast= 3.46D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00334 0.00334 0.00354 0.00354 Eigenvalues --- 0.00435 0.02812 0.03024 0.03658 0.04011 Eigenvalues --- 0.04741 0.04898 0.05339 0.05391 0.05392 Eigenvalues --- 0.05414 0.05424 0.05699 0.05700 0.05766 Eigenvalues --- 0.05767 0.06465 0.07714 0.07723 0.08055 Eigenvalues --- 0.08596 0.09131 0.10621 0.13218 0.14005 Eigenvalues --- 0.15137 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16239 0.17353 0.18424 0.19317 Eigenvalues --- 0.25041 0.27872 0.28317 0.29180 0.29203 Eigenvalues --- 0.29262 0.29317 0.29490 0.32038 0.32069 Eigenvalues --- 0.32127 0.32129 0.32192 0.32195 0.32200 Eigenvalues --- 0.32213 0.32238 0.32244 0.32250 0.32254 Eigenvalues --- 0.32256 0.32296 0.32306 0.37593 RFO step: Lambda=-6.25931621D-03 EMin= 2.92870165D-03 Quartic linear search produced a step of 0.63832. Iteration 1 RMS(Cart)= 0.03140959 RMS(Int)= 0.00094996 Iteration 2 RMS(Cart)= 0.00137459 RMS(Int)= 0.00051758 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00051758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051758 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92183 -0.00147 0.00753 -0.01738 -0.00987 2.91196 R2 2.91006 -0.00194 0.00205 -0.01862 -0.01701 2.89305 R3 2.06545 -0.00004 -0.02700 0.01981 -0.00719 2.05827 R4 2.07339 -0.00151 -0.02089 0.00798 -0.01291 2.06048 R5 2.89223 -0.00305 -0.00079 -0.01593 -0.01672 2.87551 R6 2.90116 -0.00382 0.00310 -0.02306 -0.01995 2.88121 R7 3.47834 0.02287 0.09706 0.05662 0.15387 3.63221 R8 2.06621 0.00053 -0.02473 0.02093 -0.00379 2.06242 R9 2.07067 -0.00128 -0.02120 0.00939 -0.01181 2.05886 R10 2.06987 -0.00123 -0.02185 0.01013 -0.01172 2.05815 R11 2.06654 0.00021 -0.02442 0.01911 -0.00531 2.06123 R12 2.06916 -0.00092 -0.02152 0.01143 -0.01009 2.05907 R13 2.07040 -0.00118 -0.02130 0.00996 -0.01135 2.05905 R14 3.47834 0.02287 0.09706 0.05662 0.15387 3.63221 R15 2.92183 -0.00147 0.00753 -0.01738 -0.00987 2.91196 R16 2.90116 -0.00382 0.00310 -0.02306 -0.01995 2.88121 R17 2.89223 -0.00305 -0.00079 -0.01593 -0.01672 2.87551 R18 2.07339 -0.00151 -0.02089 0.00798 -0.01291 2.06048 R19 2.06545 -0.00004 -0.02700 0.01981 -0.00719 2.05827 R20 2.07040 -0.00118 -0.02130 0.00996 -0.01135 2.05905 R21 2.06654 0.00021 -0.02442 0.01911 -0.00531 2.06123 R22 2.06916 -0.00092 -0.02152 0.01143 -0.01009 2.05907 R23 2.07067 -0.00128 -0.02120 0.00939 -0.01181 2.05886 R24 2.06987 -0.00123 -0.02185 0.01013 -0.01172 2.05815 R25 2.06621 0.00053 -0.02473 0.02093 -0.00379 2.06242 A1 1.90761 0.00378 0.01056 0.00295 0.01127 1.91888 A2 1.90804 -0.00311 -0.02650 -0.01711 -0.04365 1.86439 A3 1.91194 -0.00045 0.00119 0.00478 0.00596 1.91789 A4 1.94690 -0.00096 -0.00360 -0.01206 -0.01502 1.93188 A5 1.91816 -0.00045 0.01726 0.01057 0.02755 1.94571 A6 1.87074 0.00109 0.00150 0.01106 0.01231 1.88305 A7 1.97285 0.00032 0.00641 0.01392 0.01895 1.99180 A8 1.97091 0.00036 0.00702 0.01971 0.02521 1.99612 A9 1.78947 -0.00019 -0.00962 -0.01705 -0.02626 1.76321 A10 1.94665 0.00118 0.00091 0.02627 0.02574 1.97239 A11 1.89117 -0.00076 -0.00970 -0.02124 -0.03019 1.86098 A12 1.88223 -0.00121 0.00328 -0.03064 -0.02705 1.85518 A13 1.89129 -0.00248 -0.03175 -0.00889 -0.04079 1.85050 A14 1.94785 0.00012 0.01107 -0.00310 0.00742 1.95528 A15 1.94995 -0.00009 0.01389 -0.00687 0.00652 1.95647 A16 1.89173 0.00052 -0.00202 -0.00190 -0.00411 1.88762 A17 1.89584 0.00068 -0.00055 -0.00095 -0.00160 1.89424 A18 1.88578 0.00130 0.00967 0.02179 0.03066 1.91644 A19 1.89972 -0.00313 -0.02886 -0.01674 -0.04573 1.85399 A20 1.95894 0.00009 0.01538 -0.00667 0.00831 1.96725 A21 1.93982 0.00012 0.00885 -0.00157 0.00678 1.94660 A22 1.89297 0.00103 -0.00088 0.00339 0.00248 1.89545 A23 1.89107 0.00090 -0.00058 0.00144 0.00062 1.89169 A24 1.87965 0.00108 0.00643 0.02082 0.02656 1.90621 A25 1.73345 -0.00749 -0.02296 -0.01550 -0.03868 1.69478 A26 1.78947 -0.00019 -0.00962 -0.01705 -0.02626 1.76321 A27 1.88223 -0.00121 0.00328 -0.03064 -0.02705 1.85518 A28 1.89117 -0.00076 -0.00970 -0.02124 -0.03019 1.86098 A29 1.97091 0.00036 0.00702 0.01971 0.02521 1.99612 A30 1.97285 0.00032 0.00641 0.01392 0.01895 1.99180 A31 1.94665 0.00118 0.00091 0.02627 0.02574 1.97239 A32 1.90761 0.00378 0.01056 0.00295 0.01127 1.91888 A33 1.91816 -0.00045 0.01726 0.01057 0.02755 1.94571 A34 1.94690 -0.00096 -0.00360 -0.01206 -0.01502 1.93188 A35 1.91194 -0.00045 0.00119 0.00478 0.00596 1.91789 A36 1.90804 -0.00311 -0.02650 -0.01711 -0.04365 1.86439 A37 1.87074 0.00109 0.00150 0.01106 0.01231 1.88305 A38 1.93982 0.00012 0.00885 -0.00157 0.00678 1.94660 A39 1.89972 -0.00313 -0.02886 -0.01674 -0.04573 1.85399 A40 1.95894 0.00009 0.01538 -0.00667 0.00831 1.96725 A41 1.89107 0.00090 -0.00058 0.00144 0.00062 1.89169 A42 1.87965 0.00108 0.00643 0.02082 0.02656 1.90621 A43 1.89297 0.00103 -0.00088 0.00339 0.00248 1.89545 A44 1.94785 0.00012 0.01107 -0.00310 0.00742 1.95528 A45 1.94995 -0.00009 0.01389 -0.00687 0.00652 1.95647 A46 1.89129 -0.00248 -0.03175 -0.00889 -0.04079 1.85050 A47 1.88578 0.00130 0.00967 0.02179 0.03066 1.91644 A48 1.89173 0.00052 -0.00202 -0.00190 -0.00411 1.88762 A49 1.89584 0.00068 -0.00055 -0.00095 -0.00160 1.89424 D1 2.61806 -0.00028 0.00643 0.01126 0.01719 2.63525 D2 -1.43459 0.00195 0.01900 0.07686 0.09572 -1.33887 D3 0.58602 0.00058 0.02053 0.03990 0.05966 0.64568 D4 -1.52962 -0.00104 -0.00824 -0.01267 -0.02123 -1.55085 D5 0.70091 0.00119 0.00433 0.05293 0.05730 0.75821 D6 2.72152 -0.00018 0.00586 0.01597 0.02124 2.74276 D7 0.51550 -0.00179 -0.02150 -0.00647 -0.02805 0.48745 D8 2.74603 0.00044 -0.00893 0.05913 0.05048 2.79651 D9 -1.51654 -0.00093 -0.00740 0.02217 0.01442 -1.50212 D10 -0.80599 -0.00310 -0.03934 -0.06786 -0.10826 -0.91425 D11 1.29276 -0.00157 -0.02153 -0.05363 -0.07563 1.21713 D12 -2.91803 -0.00112 -0.01084 -0.04059 -0.05189 -2.96993 D13 -2.91803 -0.00112 -0.01084 -0.04059 -0.05189 -2.96993 D14 -0.81928 0.00041 0.00698 -0.02635 -0.01927 -0.83855 D15 1.25311 0.00087 0.01766 -0.01331 0.00447 1.25758 D16 1.29276 -0.00157 -0.02153 -0.05363 -0.07563 1.21713 D17 -2.89167 -0.00004 -0.00371 -0.03940 -0.04301 -2.93468 D18 -0.81928 0.00041 0.00698 -0.02635 -0.01927 -0.83855 D19 1.08916 0.00087 0.01369 0.04068 0.05440 1.14356 D20 -3.11236 -0.00000 -0.00252 0.03078 0.02818 -3.08418 D21 -0.99885 0.00169 0.02630 0.05179 0.07833 -0.92052 D22 -1.15399 -0.00091 -0.00192 -0.02070 -0.02283 -1.17682 D23 0.92768 -0.00178 -0.01812 -0.03059 -0.04905 0.87862 D24 3.04119 -0.00009 0.01070 -0.00958 0.00110 3.04229 D25 3.06001 0.00036 -0.00035 0.01472 0.01447 3.07448 D26 -1.14151 -0.00051 -0.01656 0.00482 -0.01176 -1.15327 D27 0.97200 0.00118 0.01226 0.02583 0.03840 1.01040 D28 -1.14294 -0.00104 -0.01392 -0.05426 -0.06851 -1.21146 D29 0.95262 -0.00179 -0.02436 -0.06545 -0.09038 0.86225 D30 3.05887 -0.00025 -0.00017 -0.04446 -0.04492 3.01395 D31 1.10124 0.00071 0.00135 0.00395 0.00558 1.10683 D32 -3.08637 -0.00004 -0.00910 -0.00724 -0.01628 -3.10265 D33 -0.98012 0.00150 0.01510 0.01375 0.02917 -0.95095 D34 -3.10742 -0.00029 -0.00792 -0.02592 -0.03361 -3.14103 D35 -1.01185 -0.00104 -0.01837 -0.03711 -0.05547 -1.06732 D36 1.09440 0.00051 0.00582 -0.01612 -0.01002 1.08438 D37 -0.20962 0.00038 -0.00504 -0.01248 -0.01689 -0.22652 D38 -2.29950 0.00045 -0.00292 -0.01026 -0.01301 -2.31252 D39 1.87409 0.00017 -0.00035 -0.01186 -0.01208 1.86201 D40 -0.20962 0.00038 -0.00504 -0.01248 -0.01689 -0.22652 D41 1.87409 0.00017 -0.00035 -0.01186 -0.01208 1.86201 D42 -2.29950 0.00045 -0.00292 -0.01026 -0.01301 -2.31252 D43 0.58602 0.00058 0.02053 0.03990 0.05966 0.64568 D44 -1.51654 -0.00093 -0.00740 0.02217 0.01442 -1.50212 D45 2.72152 -0.00018 0.00586 0.01597 0.02124 2.74276 D46 -1.43459 0.00195 0.01900 0.07686 0.09572 -1.33887 D47 2.74603 0.00044 -0.00893 0.05913 0.05048 2.79651 D48 0.70091 0.00119 0.00433 0.05293 0.05730 0.75821 D49 2.61806 -0.00028 0.00643 0.01126 0.01719 2.63525 D50 0.51550 -0.00179 -0.02150 -0.00647 -0.02805 0.48745 D51 -1.52962 -0.00104 -0.00824 -0.01267 -0.02123 -1.55085 D52 1.09440 0.00051 0.00582 -0.01612 -0.01002 1.08438 D53 -3.10742 -0.00029 -0.00792 -0.02592 -0.03361 -3.14103 D54 -1.01185 -0.00104 -0.01837 -0.03711 -0.05547 -1.06732 D55 3.05887 -0.00025 -0.00017 -0.04446 -0.04492 3.01395 D56 -1.14294 -0.00104 -0.01392 -0.05426 -0.06851 -1.21146 D57 0.95262 -0.00179 -0.02436 -0.06545 -0.09038 0.86225 D58 -0.98012 0.00150 0.01510 0.01375 0.02917 -0.95095 D59 1.10124 0.00071 0.00135 0.00395 0.00558 1.10683 D60 -3.08637 -0.00004 -0.00910 -0.00724 -0.01628 -3.10265 D61 -1.14151 -0.00051 -0.01656 0.00482 -0.01176 -1.15327 D62 0.97200 0.00118 0.01226 0.02583 0.03840 1.01040 D63 3.06001 0.00036 -0.00035 0.01472 0.01447 3.07448 D64 -3.11236 -0.00000 -0.00252 0.03078 0.02818 -3.08418 D65 -0.99885 0.00169 0.02630 0.05179 0.07833 -0.92052 D66 1.08916 0.00087 0.01369 0.04068 0.05440 1.14356 D67 0.92768 -0.00178 -0.01812 -0.03059 -0.04905 0.87862 D68 3.04119 -0.00009 0.01070 -0.00958 0.00110 3.04229 D69 -1.15399 -0.00091 -0.00192 -0.02070 -0.02283 -1.17682 Item Value Threshold Converged? Maximum Force 0.022868 0.000450 NO RMS Force 0.003077 0.000300 NO Maximum Displacement 0.116728 0.001800 NO RMS Displacement 0.031580 0.001200 NO Predicted change in Energy=-5.646660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018456 -0.057246 0.024103 2 6 0 0.042356 0.065129 1.559991 3 6 0 1.438830 0.042656 2.163966 4 1 0 1.934943 0.947895 1.809662 5 1 0 1.413704 0.073335 3.252744 6 1 0 2.014819 -0.820155 1.832322 7 6 0 -0.829220 1.186056 2.115415 8 1 0 -0.347522 2.120005 1.823092 9 1 0 -1.839946 1.174080 1.708545 10 1 0 -0.880081 1.151409 3.203279 11 17 0 -0.805364 -1.581810 2.073180 12 6 0 -1.481241 -2.052472 0.336497 13 6 0 -1.281785 -0.728403 -0.426101 14 1 0 -2.142191 -0.077124 -0.269825 15 1 0 -1.239170 -0.978108 -1.485423 16 6 0 -0.613958 -3.202786 -0.162716 17 1 0 -0.695636 -4.075378 0.484700 18 1 0 -0.998043 -3.468565 -1.148407 19 1 0 0.435390 -2.926445 -0.261501 20 6 0 -2.938506 -2.446123 0.528447 21 1 0 -3.041715 -3.355264 1.119906 22 1 0 -3.523507 -1.644994 0.978069 23 1 0 -3.331266 -2.643896 -0.470424 24 1 0 0.087143 0.954327 -0.373806 25 1 0 0.893014 -0.611653 -0.317461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540940 0.000000 3 C 2.570302 1.521653 0.000000 4 H 2.805611 2.103211 1.091383 0.000000 5 H 3.519644 2.178549 1.089501 1.766078 0.000000 6 H 2.799491 2.179106 1.089125 1.769999 1.782488 7 C 2.576420 1.524669 2.540427 2.791201 2.749977 8 H 2.847933 2.108018 2.760910 2.565866 3.055271 9 H 2.794131 2.189727 3.498271 3.783011 3.765956 10 H 3.517865 2.175152 2.772517 3.147689 2.534982 11 Cl 2.683596 1.922083 2.771919 3.738734 3.009175 12 C 2.515473 2.881410 4.031875 4.779407 4.626474 13 C 1.530935 2.515473 3.834674 4.260980 4.630588 14 H 2.180638 2.853193 4.331442 4.690197 5.007546 15 H 2.169856 3.464852 4.640224 4.964077 5.531139 16 C 3.213918 3.752032 4.490020 5.255029 5.148762 17 H 4.107001 4.341046 4.932958 5.823121 5.415090 18 H 3.747685 4.572182 5.407294 6.071054 6.142614 19 H 2.913366 3.524461 3.962996 4.642078 4.722891 20 C 3.834674 4.031875 5.294338 6.075474 5.719370 21 H 4.630588 4.626474 5.719370 6.615139 6.012906 22 H 3.997061 3.997316 5.373946 6.099942 5.701127 23 H 4.260980 4.779407 6.075474 6.769986 6.615139 24 H 1.089188 2.128908 3.016370 2.860409 3.960780 25 H 1.090360 2.169442 2.623645 2.835923 3.672423 6 7 8 9 10 6 H 0.000000 7 C 3.491931 0.000000 8 H 3.771642 1.090755 0.000000 9 H 4.341833 1.089612 1.770657 0.000000 10 H 3.761254 1.089603 1.768251 1.776537 0.000000 11 Cl 2.931137 2.768291 3.738395 2.966184 2.958579 12 C 3.997316 3.752032 4.572182 3.524461 4.341046 13 C 3.997061 3.213918 3.747685 2.913366 4.107001 14 H 4.717187 3.001481 3.525410 2.360257 3.894184 15 H 4.649820 4.221101 4.619481 3.897984 5.162142 16 C 4.070329 4.949561 5.687401 4.915448 5.509969 17 H 4.445124 5.509969 6.347853 5.510358 5.894403 18 H 4.997615 5.687401 6.362790 5.515898 6.347853 19 H 3.363800 4.915448 5.515898 5.086506 5.510358 20 C 5.373946 4.490020 5.407294 3.962996 4.932958 21 H 5.701127 5.148762 6.142614 4.722891 5.415090 22 H 5.664200 4.070329 4.997615 3.363800 4.445124 23 H 6.099942 5.255029 6.071054 4.642078 5.823121 24 H 3.425161 2.662638 2.524698 2.845725 3.710781 25 H 2.433822 3.480910 3.685492 3.842215 4.318317 11 12 13 14 15 11 Cl 0.000000 12 C 1.922083 0.000000 13 C 2.683596 1.540940 0.000000 14 H 3.088828 2.169442 1.090360 0.000000 15 H 3.635423 2.128908 1.089188 1.762071 0.000000 16 C 2.768291 1.524669 2.576420 3.480910 2.662638 17 H 2.958579 2.175152 3.517865 4.318317 3.710781 18 H 3.738395 2.108018 2.847933 3.685492 2.524698 19 H 2.966184 2.189727 2.794131 3.842215 2.845725 20 C 2.771919 1.521653 2.570302 2.623645 3.016370 21 H 3.009175 2.178549 3.519644 3.672423 3.960780 22 H 2.931137 2.179106 2.799491 2.433822 3.425161 23 H 3.738734 2.103211 2.805611 2.835923 2.860409 24 H 3.635423 3.464852 2.169856 2.458584 2.594051 25 H 3.088828 2.853193 2.180638 3.082282 2.458584 16 17 18 19 20 16 C 0.000000 17 H 1.089603 0.000000 18 H 1.090755 1.768251 0.000000 19 H 1.089612 1.776537 1.770657 0.000000 20 C 2.540427 2.772517 2.760910 3.498271 0.000000 21 H 2.749977 2.534982 3.055271 3.765956 1.089501 22 H 3.491931 3.761254 3.771642 4.341833 1.089125 23 H 2.791201 3.147689 2.565866 3.783011 1.091383 24 H 4.221101 5.162142 4.619481 3.897984 4.640224 25 H 3.001481 3.894184 3.525410 2.360257 4.331442 21 22 23 24 25 21 H 0.000000 22 H 1.782488 0.000000 23 H 1.766078 1.769999 0.000000 24 H 5.531139 4.649820 4.964077 0.000000 25 H 5.007546 4.717187 4.690197 1.762071 0.000000 Stoichiometry C8H16Cl(1+) Framework group C2[C2(Cl),X(C8H16)] Deg. of freedom 35 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339689 0.685968 -1.399767 2 6 0 -0.000000 1.440705 -0.099967 3 6 0 1.075020 2.419057 0.350131 4 1 0 1.114612 3.196219 -0.415093 5 1 0 0.826446 2.890631 1.300310 6 1 0 2.055077 1.948704 0.416849 7 6 0 -1.401813 2.039475 -0.068179 8 1 0 -1.400738 2.856433 -0.790900 9 1 0 -2.171765 1.323470 -0.354128 10 1 0 -1.639568 2.449043 0.913127 11 17 0 0.000000 0.000000 1.172343 12 6 0 0.000000 -1.440705 -0.099967 13 6 0 -0.339689 -0.685968 -1.399767 14 1 0 -1.421261 -0.595929 -1.504548 15 1 0 0.026623 -1.296752 -2.223835 16 6 0 1.401813 -2.039475 -0.068179 17 1 0 1.639568 -2.449043 0.913127 18 1 0 1.400738 -2.856433 -0.790900 19 1 0 2.171765 -1.323470 -0.354128 20 6 0 -1.075020 -2.419057 0.350131 21 1 0 -0.826446 -2.890631 1.300310 22 1 0 -2.055077 -1.948704 0.416849 23 1 0 -1.114612 -3.196219 -0.415093 24 1 0 -0.026623 1.296752 -2.223835 25 1 0 1.421261 0.595929 -1.504548 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1695515 1.0196224 1.0055855 Standard basis: 6-31G(d) (6D, 7F) There are 87 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted cartesian basis functions of B symmetry. There are 87 symmetry adapted basis functions of A symmetry. There are 84 symmetry adapted basis functions of B symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 602.7647139231 Hartrees. NAtoms= 25 NActive= 25 NUniq= 13 SFac= 3.70D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 25. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 171 RedAO= T EigKep= 3.53D-03 NBF= 87 84 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 87 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/556345/Gau-11231.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001406 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=162249844. 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. Inv3: Mode=1 IEnd= 8457123. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 281. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1528 158. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 281. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1524 548. Error on total polarization charges = 0.00826 SCF Done: E(RB3LYP) = -774.497288960 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0058 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004431008 -0.000445857 0.005933959 2 6 0.006652015 0.011286734 -0.004403918 3 6 -0.004466669 -0.000482820 -0.001636065 4 1 0.002714308 0.002421490 -0.000401324 5 1 -0.000104587 0.000006114 0.002196877 6 1 0.001038406 -0.001650321 -0.000750474 7 6 0.001577852 -0.004886792 -0.001452996 8 1 0.000535184 0.003739945 -0.000164025 9 1 -0.001529812 0.000117233 -0.000774251 10 1 -0.000046907 -0.000079311 0.002074987 11 17 -0.001090869 -0.007467085 0.014282337 12 6 -0.005360746 -0.002447899 -0.012502174 13 6 0.003654127 -0.004871952 0.004237445 14 1 -0.001152241 0.001542184 0.000631495 15 1 -0.000388147 0.000480251 -0.004059260 16 6 -0.001695050 0.004084564 0.002987423 17 1 -0.000206266 -0.001653675 0.001239706 18 1 -0.000277213 -0.001974112 -0.003213495 19 1 0.001615639 0.000470254 -0.000349439 20 6 0.004591161 0.001334976 0.000006141 21 1 -0.000158335 -0.001805830 0.001245452 22 1 -0.001042350 0.001623318 0.000802123 23 1 -0.002490439 -0.000889096 -0.002529696 24 1 0.000899344 0.003018933 -0.002633650 25 1 0.001162604 -0.001471246 -0.000767179 ------------------------------------------------------------------- Cartesian Forces: Max 0.014282337 RMS 0.003625883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011176920 RMS 0.001750124 Search for a local minimum. Step number 3 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.34D-03 DEPred=-5.65D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-01 DXNew= 8.4853D-01 1.4125D+00 Trust test= 1.30D+00 RLast= 4.71D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.00334 0.00335 0.00354 0.00354 Eigenvalues --- 0.00473 0.02848 0.02968 0.03266 0.03622 Eigenvalues --- 0.04834 0.04891 0.05228 0.05276 0.05282 Eigenvalues --- 0.05284 0.05339 0.05991 0.05993 0.06044 Eigenvalues --- 0.06045 0.06707 0.07810 0.07826 0.08432 Eigenvalues --- 0.08934 0.09549 0.10783 0.11744 0.13282 Eigenvalues --- 0.14067 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16250 0.17018 0.17485 0.18499 Eigenvalues --- 0.24937 0.27802 0.28278 0.29180 0.29180 Eigenvalues --- 0.29268 0.29317 0.29725 0.32038 0.32068 Eigenvalues --- 0.32127 0.32143 0.32192 0.32199 0.32200 Eigenvalues --- 0.32223 0.32238 0.32246 0.32250 0.32254 Eigenvalues --- 0.32256 0.32306 0.32306 0.38933 RFO step: Lambda=-2.45187675D-03 EMin= 3.05951728D-03 Quartic linear search produced a step of 0.46560. Iteration 1 RMS(Cart)= 0.02610885 RMS(Int)= 0.00058462 Iteration 2 RMS(Cart)= 0.00062534 RMS(Int)= 0.00036046 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00036046 ClnCor: largest displacement from symmetrization is 3.70D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91196 -0.00126 -0.00460 -0.00524 -0.00980 2.90215 R2 2.89305 0.00049 -0.00792 0.00288 -0.00527 2.88777 R3 2.05827 0.00382 -0.00335 0.01314 0.00980 2.06807 R4 2.06048 0.00192 -0.00601 0.00689 0.00088 2.06136 R5 2.87551 -0.00098 -0.00778 -0.00181 -0.00960 2.86591 R6 2.88121 -0.00124 -0.00929 -0.00171 -0.01100 2.87021 R7 3.63221 0.01118 0.07164 0.04791 0.11962 3.75183 R8 2.06242 0.00337 -0.00177 0.01086 0.00909 2.07150 R9 2.05886 0.00220 -0.00550 0.00782 0.00232 2.06118 R10 2.05815 0.00209 -0.00546 0.00719 0.00173 2.05988 R11 2.06123 0.00348 -0.00247 0.01171 0.00923 2.07046 R12 2.05907 0.00170 -0.00470 0.00521 0.00051 2.05958 R13 2.05905 0.00208 -0.00528 0.00717 0.00189 2.06094 R14 3.63221 0.01118 0.07164 0.04791 0.11962 3.75183 R15 2.91196 -0.00126 -0.00460 -0.00524 -0.00980 2.90215 R16 2.88121 -0.00124 -0.00929 -0.00171 -0.01100 2.87021 R17 2.87551 -0.00098 -0.00778 -0.00181 -0.00960 2.86591 R18 2.06048 0.00192 -0.00601 0.00689 0.00088 2.06136 R19 2.05827 0.00382 -0.00335 0.01314 0.00980 2.06807 R20 2.05905 0.00208 -0.00528 0.00717 0.00189 2.06094 R21 2.06123 0.00348 -0.00247 0.01171 0.00923 2.07046 R22 2.05907 0.00170 -0.00470 0.00521 0.00051 2.05958 R23 2.05886 0.00220 -0.00550 0.00782 0.00232 2.06118 R24 2.05815 0.00209 -0.00546 0.00719 0.00173 2.05988 R25 2.06242 0.00337 -0.00177 0.01086 0.00909 2.07150 A1 1.91888 0.00215 0.00525 0.00996 0.01394 1.93282 A2 1.86439 -0.00036 -0.02032 0.01913 -0.00125 1.86314 A3 1.91789 -0.00013 0.00277 -0.00594 -0.00276 1.91514 A4 1.93188 -0.00039 -0.00699 0.00419 -0.00237 1.92950 A5 1.94571 -0.00140 0.01283 -0.01705 -0.00431 1.94140 A6 1.88305 0.00013 0.00573 -0.00916 -0.00357 1.87949 A7 1.99180 0.00011 0.00882 0.00426 0.01194 2.00375 A8 1.99612 0.00012 0.01174 0.00619 0.01662 2.01274 A9 1.76321 -0.00007 -0.01223 -0.00791 -0.01976 1.74345 A10 1.97239 0.00027 0.01199 0.00347 0.01425 1.98664 A11 1.86098 0.00013 -0.01406 -0.00299 -0.01647 1.84451 A12 1.85518 -0.00070 -0.01259 -0.00640 -0.01873 1.83645 A13 1.85050 0.00219 -0.01899 0.02257 0.00349 1.85399 A14 1.95528 -0.00035 0.00346 -0.00329 0.00003 1.95531 A15 1.95647 -0.00049 0.00304 -0.00422 -0.00132 1.95515 A16 1.88762 -0.00072 -0.00191 -0.00350 -0.00550 1.88212 A17 1.89424 -0.00074 -0.00074 -0.00478 -0.00561 1.88863 A18 1.91644 0.00013 0.01428 -0.00593 0.00818 1.92462 A19 1.85399 0.00218 -0.02129 0.02351 0.00213 1.85612 A20 1.96725 -0.00028 0.00387 -0.00155 0.00219 1.96945 A21 1.94660 -0.00038 0.00315 -0.00407 -0.00105 1.94555 A22 1.89545 -0.00084 0.00116 -0.00610 -0.00502 1.89043 A23 1.89169 -0.00080 0.00029 -0.00627 -0.00609 1.88560 A24 1.90621 0.00011 0.01237 -0.00517 0.00704 1.91326 A25 1.69478 -0.00312 -0.01801 -0.00667 -0.02504 1.66974 A26 1.76321 -0.00007 -0.01223 -0.00791 -0.01976 1.74345 A27 1.85518 -0.00070 -0.01259 -0.00640 -0.01873 1.83645 A28 1.86098 0.00013 -0.01406 -0.00299 -0.01647 1.84451 A29 1.99612 0.00012 0.01174 0.00619 0.01662 2.01274 A30 1.99180 0.00011 0.00882 0.00426 0.01194 2.00375 A31 1.97239 0.00027 0.01199 0.00347 0.01425 1.98664 A32 1.91888 0.00215 0.00525 0.00996 0.01394 1.93282 A33 1.94571 -0.00140 0.01283 -0.01705 -0.00431 1.94140 A34 1.93188 -0.00039 -0.00699 0.00419 -0.00237 1.92950 A35 1.91789 -0.00013 0.00277 -0.00594 -0.00276 1.91514 A36 1.86439 -0.00036 -0.02032 0.01913 -0.00125 1.86314 A37 1.88305 0.00013 0.00573 -0.00916 -0.00357 1.87949 A38 1.94660 -0.00038 0.00315 -0.00407 -0.00105 1.94555 A39 1.85399 0.00218 -0.02129 0.02351 0.00213 1.85612 A40 1.96725 -0.00028 0.00387 -0.00155 0.00219 1.96945 A41 1.89169 -0.00080 0.00029 -0.00627 -0.00609 1.88560 A42 1.90621 0.00011 0.01237 -0.00517 0.00704 1.91326 A43 1.89545 -0.00084 0.00116 -0.00610 -0.00502 1.89043 A44 1.95528 -0.00035 0.00346 -0.00329 0.00003 1.95531 A45 1.95647 -0.00049 0.00304 -0.00422 -0.00132 1.95515 A46 1.85050 0.00219 -0.01899 0.02257 0.00349 1.85399 A47 1.91644 0.00013 0.01428 -0.00593 0.00818 1.92462 A48 1.88762 -0.00072 -0.00191 -0.00350 -0.00550 1.88212 A49 1.89424 -0.00074 -0.00074 -0.00478 -0.00561 1.88863 D1 2.63525 -0.00061 0.00801 -0.00489 0.00276 2.63801 D2 -1.33887 0.00003 0.04457 0.01096 0.05544 -1.28343 D3 0.64568 -0.00078 0.02778 0.00141 0.02861 0.67429 D4 -1.55085 -0.00009 -0.00988 0.01712 0.00702 -1.54383 D5 0.75821 0.00055 0.02668 0.03297 0.05970 0.81791 D6 2.74276 -0.00025 0.00989 0.02342 0.03288 2.77564 D7 0.48745 -0.00020 -0.01306 0.01385 0.00069 0.48813 D8 2.79651 0.00044 0.02350 0.02970 0.05337 2.84988 D9 -1.50212 -0.00036 0.00671 0.02015 0.02654 -1.47558 D10 -0.91425 -0.00031 -0.05041 -0.01227 -0.06325 -0.97750 D11 1.21713 0.00006 -0.03522 -0.02443 -0.06001 1.15711 D12 -2.96993 -0.00096 -0.02416 -0.04451 -0.06892 -3.03885 D13 -2.96993 -0.00096 -0.02416 -0.04451 -0.06892 -3.03885 D14 -0.83855 -0.00059 -0.00897 -0.05667 -0.06568 -0.90423 D15 1.25758 -0.00162 0.00208 -0.07674 -0.07459 1.18299 D16 1.21713 0.00006 -0.03522 -0.02443 -0.06001 1.15711 D17 -2.93468 0.00043 -0.02003 -0.03659 -0.05677 -2.99145 D18 -0.83855 -0.00059 -0.00897 -0.05667 -0.06568 -0.90423 D19 1.14356 0.00016 0.02533 0.01560 0.04095 1.18451 D20 -3.08418 0.00044 0.01312 0.02334 0.03646 -3.04772 D21 -0.92052 -0.00002 0.03647 0.00979 0.04630 -0.87422 D22 -1.17682 -0.00041 -0.01063 -0.00132 -0.01208 -1.18890 D23 0.87862 -0.00013 -0.02284 0.00642 -0.01657 0.86205 D24 3.04229 -0.00059 0.00051 -0.00714 -0.00674 3.03555 D25 3.07448 0.00021 0.00674 0.00643 0.01327 3.08775 D26 -1.15327 0.00049 -0.00547 0.01417 0.00878 -1.14449 D27 1.01040 0.00003 0.01788 0.00061 0.01862 1.02902 D28 -1.21146 -0.00042 -0.03190 -0.03130 -0.06352 -1.27498 D29 0.86225 -0.00020 -0.04208 -0.02463 -0.06706 0.79519 D30 3.01395 -0.00056 -0.02092 -0.03569 -0.05692 2.95703 D31 1.10683 0.00015 0.00260 -0.01528 -0.01248 1.09435 D32 -3.10265 0.00036 -0.00758 -0.00861 -0.01601 -3.11867 D33 -0.95095 0.00000 0.01358 -0.01966 -0.00587 -0.95682 D34 -3.14103 0.00002 -0.01565 -0.02101 -0.03651 3.10564 D35 -1.06732 0.00023 -0.02583 -0.01434 -0.04005 -1.10737 D36 1.08438 -0.00013 -0.00467 -0.02539 -0.02991 1.05447 D37 -0.22652 0.00046 -0.00787 0.00045 -0.00702 -0.23354 D38 -2.31252 0.00031 -0.00606 0.00045 -0.00542 -2.31794 D39 1.86201 0.00030 -0.00562 0.00130 -0.00417 1.85784 D40 -0.22652 0.00046 -0.00787 0.00045 -0.00702 -0.23354 D41 1.86201 0.00030 -0.00562 0.00130 -0.00417 1.85784 D42 -2.31252 0.00031 -0.00606 0.00045 -0.00542 -2.31794 D43 0.64568 -0.00078 0.02778 0.00141 0.02861 0.67429 D44 -1.50212 -0.00036 0.00671 0.02015 0.02654 -1.47558 D45 2.74276 -0.00025 0.00989 0.02342 0.03288 2.77564 D46 -1.33887 0.00003 0.04457 0.01096 0.05544 -1.28343 D47 2.79651 0.00044 0.02350 0.02970 0.05337 2.84988 D48 0.75821 0.00055 0.02668 0.03297 0.05970 0.81791 D49 2.63525 -0.00061 0.00801 -0.00489 0.00276 2.63801 D50 0.48745 -0.00020 -0.01306 0.01385 0.00069 0.48813 D51 -1.55085 -0.00009 -0.00988 0.01712 0.00702 -1.54383 D52 1.08438 -0.00013 -0.00467 -0.02539 -0.02991 1.05447 D53 -3.14103 0.00002 -0.01565 -0.02101 -0.03651 3.10564 D54 -1.06732 0.00023 -0.02583 -0.01434 -0.04005 -1.10737 D55 3.01395 -0.00056 -0.02092 -0.03569 -0.05692 2.95703 D56 -1.21146 -0.00042 -0.03190 -0.03130 -0.06352 -1.27498 D57 0.86225 -0.00020 -0.04208 -0.02463 -0.06706 0.79519 D58 -0.95095 0.00000 0.01358 -0.01966 -0.00587 -0.95682 D59 1.10683 0.00015 0.00260 -0.01528 -0.01248 1.09435 D60 -3.10265 0.00036 -0.00758 -0.00861 -0.01601 -3.11867 D61 -1.15327 0.00049 -0.00547 0.01417 0.00878 -1.14449 D62 1.01040 0.00003 0.01788 0.00061 0.01862 1.02902 D63 3.07448 0.00021 0.00674 0.00643 0.01327 3.08775 D64 -3.08418 0.00044 0.01312 0.02334 0.03646 -3.04772 D65 -0.92052 -0.00002 0.03647 0.00979 0.04630 -0.87422 D66 1.14356 0.00016 0.02533 0.01560 0.04095 1.18451 D67 0.87862 -0.00013 -0.02284 0.00642 -0.01657 0.86205 D68 3.04229 -0.00059 0.00051 -0.00714 -0.00674 3.03555 D69 -1.17682 -0.00041 -0.01063 -0.00132 -0.01208 -1.18890 Item Value Threshold Converged? Maximum Force 0.011177 0.000450 NO RMS Force 0.001750 0.000300 NO Maximum Displacement 0.103220 0.001800 NO RMS Displacement 0.026042 0.001200 NO Predicted change in Energy=-1.731293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023007 -0.075191 0.032581 2 6 0 0.061002 0.094621 1.558443 3 6 0 1.449334 0.061897 2.167920 4 1 0 1.957467 0.969271 1.821347 5 1 0 1.418512 0.091802 3.257801 6 1 0 2.023900 -0.800526 1.829850 7 6 0 -0.826167 1.196292 2.111754 8 1 0 -0.342414 2.143373 1.848222 9 1 0 -1.826690 1.190902 1.679590 10 1 0 -0.896497 1.144047 3.198830 11 17 0 -0.808347 -1.602227 2.112231 12 6 0 -1.497690 -2.066930 0.309291 13 6 0 -1.288427 -0.724773 -0.407199 14 1 0 -2.138276 -0.068422 -0.215203 15 1 0 -1.269929 -0.939536 -1.480133 16 6 0 -0.615907 -3.205465 -0.173511 17 1 0 -0.679299 -4.068551 0.490172 18 1 0 -1.004646 -3.502169 -1.153958 19 1 0 0.426762 -2.911581 -0.293152 20 6 0 -2.948185 -2.459718 0.513692 21 1 0 -3.045931 -3.369672 1.107085 22 1 0 -3.530984 -1.653646 0.959546 23 1 0 -3.353645 -2.664283 -0.484003 24 1 0 0.119397 0.925995 -0.398681 25 1 0 0.883156 -0.661041 -0.294262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535752 0.000000 3 C 2.571551 1.516574 0.000000 4 H 2.834206 2.104925 1.096193 0.000000 5 H 3.518148 2.175008 1.090727 1.767434 0.000000 6 H 2.785652 2.174378 1.090042 1.771064 1.789355 7 C 2.580838 1.518848 2.543208 2.807933 2.751709 8 H 2.890002 2.108103 2.764979 2.582380 3.049052 9 H 2.781548 2.186296 3.499350 3.793291 3.772282 10 H 3.515276 2.170016 2.781501 3.173817 2.543612 11 Cl 2.710707 1.985381 2.805268 3.787735 3.023403 12 C 2.521133 2.943162 4.083057 4.841791 4.675262 13 C 1.528143 2.521133 3.839977 4.286261 4.628881 14 H 2.175451 2.830058 4.308968 4.690358 4.973749 15 H 2.169580 3.474737 4.658921 4.995938 5.544312 16 C 3.201453 3.787933 4.519200 5.294349 5.175397 17 H 4.080386 4.361336 4.940295 5.839881 5.419329 18 H 3.769367 4.629214 5.455223 6.133542 6.184816 19 H 2.883440 3.549568 3.993006 4.677091 4.755329 20 C 3.839977 4.083057 5.332277 6.126447 5.753993 21 H 4.628881 4.675262 5.753993 6.661125 6.044720 22 H 3.997704 4.039490 5.404334 6.143736 5.729405 23 H 4.286261 4.841791 6.126447 6.835588 6.661125 24 H 1.094373 2.127188 3.017091 2.882516 3.969061 25 H 1.090826 2.163210 2.627839 2.878865 3.670223 6 7 8 9 10 6 H 0.000000 7 C 3.491365 0.000000 8 H 3.777078 1.095640 0.000000 9 H 4.337673 1.089882 1.771640 0.000000 10 H 3.766190 1.090601 1.769124 1.782007 0.000000 11 Cl 2.957040 2.798575 3.783690 3.004292 2.954740 12 C 4.039490 3.787933 4.629214 3.549568 4.361336 13 C 3.997704 3.201453 3.769367 2.883440 4.080386 14 H 4.694883 2.955650 3.517795 2.296350 3.829847 15 H 4.671683 4.202421 4.630611 3.851311 5.135511 16 C 4.094603 4.964082 5.724707 4.922197 5.510868 17 H 4.447697 5.510868 6.367558 5.512991 5.878366 18 H 5.037269 5.724707 6.428357 5.543435 6.367558 19 H 3.393308 4.922197 5.543435 5.079382 5.512991 20 C 5.404334 4.519200 5.455223 3.993006 4.940295 21 H 5.729405 5.175397 6.184816 4.755329 5.419329 22 H 5.687001 4.094603 5.037269 3.393308 4.447697 23 H 6.143736 5.294349 6.133542 4.677091 5.839881 24 H 3.402111 2.696190 2.596893 2.859483 3.744553 25 H 2.415079 3.487174 3.735906 3.830019 4.315924 11 12 13 14 15 11 Cl 0.000000 12 C 1.985381 0.000000 13 C 2.710707 1.535752 0.000000 14 H 3.088401 2.163210 1.090826 0.000000 15 H 3.682024 2.127188 1.094373 1.764345 0.000000 16 C 2.798575 1.518848 2.580838 3.487174 2.696190 17 H 2.954740 2.170016 3.515276 4.315924 3.744553 18 H 3.783690 2.108103 2.890002 3.735906 2.596893 19 H 3.004292 2.186296 2.781548 3.830019 2.859483 20 C 2.805268 1.516574 2.571551 2.627839 3.017091 21 H 3.023403 2.175008 3.518148 3.670223 3.969061 22 H 2.957040 2.174378 2.785652 2.415079 3.402111 23 H 3.787735 2.104925 2.834206 2.878865 2.882516 24 H 3.682024 3.474737 2.169580 2.473787 2.565146 25 H 3.088401 2.830058 2.175451 3.080016 2.473787 16 17 18 19 20 16 C 0.000000 17 H 1.090601 0.000000 18 H 1.095640 1.769124 0.000000 19 H 1.089882 1.782007 1.771640 0.000000 20 C 2.543208 2.781501 2.764979 3.499350 0.000000 21 H 2.751709 2.543612 3.049052 3.772282 1.090727 22 H 3.491365 3.766190 3.777078 4.337673 1.090042 23 H 2.807933 3.173817 2.582380 3.793291 1.096193 24 H 4.202421 5.135511 4.630611 3.851311 4.658921 25 H 2.955650 3.829847 3.517795 2.296350 4.308968 21 22 23 24 25 21 H 0.000000 22 H 1.789355 0.000000 23 H 1.767434 1.771064 0.000000 24 H 5.544312 4.671683 4.995938 0.000000 25 H 4.973749 4.694883 4.690358 1.764345 0.000000 Stoichiometry C8H16Cl(1+) Framework group C2[C2(Cl),X(C8H16)] Deg. of freedom 35 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350126 0.679130 -1.391149 2 6 0 0.000000 1.471581 -0.123093 3 6 0 1.071195 2.441482 0.337158 4 1 0 1.117618 3.229899 -0.423029 5 1 0 0.817513 2.909696 1.289055 6 1 0 2.051571 1.968896 0.398110 7 6 0 -1.405603 2.045680 -0.083219 8 1 0 -1.415738 2.885590 -0.786693 9 1 0 -2.164559 1.328426 -0.395267 10 1 0 -1.651323 2.431446 0.906840 11 17 0 -0.000000 0.000000 1.209645 12 6 0 -0.000000 -1.471581 -0.123093 13 6 0 -0.350126 -0.679130 -1.391149 14 1 0 -1.432353 -0.565676 -1.467405 15 1 0 -0.018313 -1.282442 -2.241776 16 6 0 1.405603 -2.045680 -0.083219 17 1 0 1.651323 -2.431446 0.906840 18 1 0 1.415738 -2.885590 -0.786693 19 1 0 2.164559 -1.328426 -0.395267 20 6 0 -1.071195 -2.441482 0.337158 21 1 0 -0.817513 -2.909696 1.289055 22 1 0 -2.051571 -1.968896 0.398110 23 1 0 -1.117618 -3.229899 -0.423029 24 1 0 0.018313 1.282442 -2.241776 25 1 0 1.432353 0.565676 -1.467405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1445231 1.0066809 0.9890721 Standard basis: 6-31G(d) (6D, 7F) There are 87 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted cartesian basis functions of B symmetry. There are 87 symmetry adapted basis functions of A symmetry. There are 84 symmetry adapted basis functions of B symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 598.8582011034 Hartrees. NAtoms= 25 NActive= 25 NUniq= 13 SFac= 3.70D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 25. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 171 RedAO= T EigKep= 3.55D-03 NBF= 87 84 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 87 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/556345/Gau-11231.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000610 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=162249844. 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. Inv3: Mode=1 IEnd= 8598747. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 260. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1677 1493. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 260. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1680 1666. Error on total polarization charges = 0.00827 SCF Done: E(RB3LYP) = -774.499743408 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0059 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001855978 0.002232066 0.004572190 2 6 0.002607783 0.003692566 -0.002500435 3 6 -0.002481719 0.001357535 -0.001904768 4 1 0.000925421 0.000428949 0.000005625 5 1 0.000079290 -0.000444623 0.001197804 6 1 0.000701411 -0.001267001 0.000169953 7 6 0.002462233 -0.001719812 -0.001356148 8 1 -0.000216874 0.001146963 0.000087178 9 1 -0.001263494 -0.000094289 -0.000039841 10 1 -0.000365875 0.000085565 0.001194876 11 17 -0.000421475 -0.002885026 0.005518207 12 6 -0.002054853 0.000092280 -0.004738862 13 6 0.001432401 -0.005131485 0.000973545 14 1 -0.001078076 0.001098304 0.000074860 15 1 -0.000220323 0.000831058 -0.001243304 16 6 -0.002385200 0.002247105 0.000347592 17 1 0.000225189 -0.001048572 0.000647072 18 1 0.000276095 -0.000741588 -0.000862541 19 1 0.001250840 0.000007674 0.000205509 20 6 0.002771306 0.000624710 -0.001886684 21 1 -0.000249368 -0.000719570 0.001028954 22 1 -0.000794413 0.000630390 0.001047696 23 1 -0.000890871 -0.000192448 -0.000457980 24 1 0.000418675 0.000526673 -0.001353636 25 1 0.001127876 -0.000757424 -0.000726863 ------------------------------------------------------------------- Cartesian Forces: Max 0.005518207 RMS 0.001728160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004239264 RMS 0.000765282 Search for a local minimum. Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -2.45D-03 DEPred=-1.73D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 1.4270D+00 1.1299D+00 Trust test= 1.42D+00 RLast= 3.77D-01 DXMaxT set to 1.13D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00334 0.00341 0.00354 0.00356 Eigenvalues --- 0.00485 0.02272 0.02805 0.03318 0.03390 Eigenvalues --- 0.04807 0.04847 0.05180 0.05247 0.05259 Eigenvalues --- 0.05267 0.05349 0.05992 0.05996 0.06043 Eigenvalues --- 0.06044 0.06849 0.07943 0.07964 0.08719 Eigenvalues --- 0.09127 0.09285 0.09771 0.11011 0.13160 Eigenvalues --- 0.14117 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16004 0.16234 0.16579 0.17594 0.18569 Eigenvalues --- 0.24914 0.27791 0.28271 0.29164 0.29180 Eigenvalues --- 0.29266 0.29317 0.29824 0.32038 0.32087 Eigenvalues --- 0.32127 0.32151 0.32192 0.32197 0.32200 Eigenvalues --- 0.32238 0.32244 0.32250 0.32252 0.32256 Eigenvalues --- 0.32268 0.32306 0.32365 0.37731 RFO step: Lambda=-2.26884350D-04 EMin= 3.13237056D-03 Quartic linear search produced a step of 0.67959. Iteration 1 RMS(Cart)= 0.01702449 RMS(Int)= 0.00033511 Iteration 2 RMS(Cart)= 0.00033356 RMS(Int)= 0.00019468 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019468 ClnCor: largest displacement from symmetrization is 4.18D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90215 -0.00153 -0.00666 -0.00672 -0.01336 2.88879 R2 2.88777 0.00108 -0.00358 0.00508 0.00143 2.88920 R3 2.06807 0.00105 0.00666 -0.00270 0.00396 2.07203 R4 2.06136 0.00151 0.00060 0.00358 0.00418 2.06554 R5 2.86591 -0.00093 -0.00652 -0.00335 -0.00987 2.85604 R6 2.87021 -0.00082 -0.00748 -0.00214 -0.00961 2.86059 R7 3.75183 0.00424 0.08129 0.00313 0.08443 3.83625 R8 2.07150 0.00078 0.00618 -0.00311 0.00306 2.07457 R9 2.06118 0.00118 0.00158 0.00130 0.00288 2.06405 R10 2.05988 0.00132 0.00118 0.00221 0.00339 2.06327 R11 2.07046 0.00087 0.00627 -0.00288 0.00340 2.07386 R12 2.05958 0.00118 0.00035 0.00228 0.00263 2.06221 R13 2.06094 0.00121 0.00128 0.00169 0.00297 2.06391 R14 3.75183 0.00424 0.08129 0.00313 0.08443 3.83625 R15 2.90215 -0.00153 -0.00666 -0.00672 -0.01336 2.88879 R16 2.87021 -0.00082 -0.00748 -0.00214 -0.00961 2.86059 R17 2.86591 -0.00093 -0.00652 -0.00335 -0.00987 2.85604 R18 2.06136 0.00151 0.00060 0.00358 0.00418 2.06554 R19 2.06807 0.00105 0.00666 -0.00270 0.00396 2.07203 R20 2.06094 0.00121 0.00128 0.00169 0.00297 2.06391 R21 2.07046 0.00087 0.00627 -0.00288 0.00340 2.07386 R22 2.05958 0.00118 0.00035 0.00228 0.00263 2.06221 R23 2.06118 0.00118 0.00158 0.00130 0.00288 2.06405 R24 2.05988 0.00132 0.00118 0.00221 0.00339 2.06327 R25 2.07150 0.00078 0.00618 -0.00311 0.00306 2.07457 A1 1.93282 0.00087 0.00947 0.00208 0.01111 1.94393 A2 1.86314 0.00017 -0.00085 0.00993 0.00902 1.87217 A3 1.91514 -0.00004 -0.00187 -0.00291 -0.00448 1.91066 A4 1.92950 -0.00023 -0.00161 -0.00019 -0.00172 1.92778 A5 1.94140 -0.00065 -0.00293 -0.00272 -0.00565 1.93575 A6 1.87949 -0.00012 -0.00242 -0.00593 -0.00843 1.87105 A7 2.00375 -0.00006 0.00812 0.00068 0.00808 2.01182 A8 2.01274 0.00010 0.01130 0.00283 0.01335 2.02609 A9 1.74345 0.00013 -0.01343 -0.00020 -0.01337 1.73009 A10 1.98664 0.00011 0.00968 0.00076 0.00969 1.99633 A11 1.84451 0.00009 -0.01119 -0.00292 -0.01383 1.83068 A12 1.83645 -0.00042 -0.01273 -0.00248 -0.01502 1.82144 A13 1.85399 0.00105 0.00237 0.00371 0.00608 1.86007 A14 1.95531 -0.00011 0.00002 -0.00101 -0.00099 1.95432 A15 1.95515 0.00013 -0.00089 0.00236 0.00146 1.95661 A16 1.88212 -0.00024 -0.00374 0.00252 -0.00122 1.88090 A17 1.88863 -0.00034 -0.00381 0.00230 -0.00152 1.88711 A18 1.92462 -0.00045 0.00556 -0.00915 -0.00360 1.92103 A19 1.85612 0.00115 0.00145 0.00383 0.00527 1.86138 A20 1.96945 0.00002 0.00149 0.00085 0.00234 1.97178 A21 1.94555 0.00015 -0.00071 0.00235 0.00163 1.94718 A22 1.89043 -0.00043 -0.00341 0.00064 -0.00278 1.88765 A23 1.88560 -0.00048 -0.00414 -0.00036 -0.00450 1.88110 A24 1.91326 -0.00040 0.00479 -0.00701 -0.00224 1.91102 A25 1.66974 -0.00129 -0.01702 -0.00028 -0.01747 1.65227 A26 1.74345 0.00013 -0.01343 -0.00020 -0.01337 1.73009 A27 1.83645 -0.00042 -0.01273 -0.00248 -0.01502 1.82144 A28 1.84451 0.00009 -0.01119 -0.00292 -0.01383 1.83068 A29 2.01274 0.00010 0.01130 0.00283 0.01335 2.02609 A30 2.00375 -0.00006 0.00812 0.00068 0.00808 2.01182 A31 1.98664 0.00011 0.00968 0.00076 0.00969 1.99633 A32 1.93282 0.00087 0.00947 0.00208 0.01111 1.94393 A33 1.94140 -0.00065 -0.00293 -0.00272 -0.00565 1.93575 A34 1.92950 -0.00023 -0.00161 -0.00019 -0.00172 1.92778 A35 1.91514 -0.00004 -0.00187 -0.00291 -0.00448 1.91066 A36 1.86314 0.00017 -0.00085 0.00993 0.00902 1.87217 A37 1.87949 -0.00012 -0.00242 -0.00593 -0.00843 1.87105 A38 1.94555 0.00015 -0.00071 0.00235 0.00163 1.94718 A39 1.85612 0.00115 0.00145 0.00383 0.00527 1.86138 A40 1.96945 0.00002 0.00149 0.00085 0.00234 1.97178 A41 1.88560 -0.00048 -0.00414 -0.00036 -0.00450 1.88110 A42 1.91326 -0.00040 0.00479 -0.00701 -0.00224 1.91102 A43 1.89043 -0.00043 -0.00341 0.00064 -0.00278 1.88765 A44 1.95531 -0.00011 0.00002 -0.00101 -0.00099 1.95432 A45 1.95515 0.00013 -0.00089 0.00236 0.00146 1.95661 A46 1.85399 0.00105 0.00237 0.00371 0.00608 1.86007 A47 1.92462 -0.00045 0.00556 -0.00915 -0.00360 1.92103 A48 1.88212 -0.00024 -0.00374 0.00252 -0.00122 1.88090 A49 1.88863 -0.00034 -0.00381 0.00230 -0.00152 1.88711 D1 2.63801 -0.00040 0.00187 -0.00640 -0.00473 2.63328 D2 -1.28343 -0.00017 0.03767 -0.00121 0.03646 -1.24698 D3 0.67429 -0.00056 0.01945 -0.00314 0.01603 0.69032 D4 -1.54383 -0.00007 0.00477 0.00066 0.00534 -1.53849 D5 0.81791 0.00015 0.04057 0.00586 0.04652 0.86444 D6 2.77564 -0.00023 0.02234 0.00392 0.02610 2.80174 D7 0.48813 -0.00014 0.00047 -0.00237 -0.00198 0.48615 D8 2.84988 0.00008 0.03627 0.00283 0.03920 2.88908 D9 -1.47558 -0.00030 0.01804 0.00089 0.01877 -1.45681 D10 -0.97750 0.00014 -0.04299 0.00254 -0.04067 -1.01817 D11 1.15711 0.00025 -0.04078 -0.00161 -0.04258 1.11454 D12 -3.03885 -0.00047 -0.04684 -0.01095 -0.05787 -3.09672 D13 -3.03885 -0.00047 -0.04684 -0.01095 -0.05787 -3.09672 D14 -0.90423 -0.00036 -0.04464 -0.01510 -0.05978 -0.96401 D15 1.18299 -0.00108 -0.05069 -0.02444 -0.07507 1.10791 D16 1.15711 0.00025 -0.04078 -0.00161 -0.04258 1.11454 D17 -2.99145 0.00036 -0.03858 -0.00576 -0.04449 -3.03594 D18 -0.90423 -0.00036 -0.04464 -0.01510 -0.05978 -0.96401 D19 1.18451 -0.00002 0.02783 -0.00599 0.02183 1.20635 D20 -3.04772 0.00027 0.02478 -0.00125 0.02353 -3.02419 D21 -0.87422 -0.00032 0.03146 -0.01233 0.01913 -0.85509 D22 -1.18890 -0.00024 -0.00821 -0.01204 -0.02030 -1.20920 D23 0.86205 0.00005 -0.01126 -0.00729 -0.01860 0.84345 D24 3.03555 -0.00054 -0.00458 -0.01837 -0.02300 3.01255 D25 3.08775 0.00015 0.00902 -0.00763 0.00144 3.08919 D26 -1.14449 0.00044 0.00597 -0.00289 0.00313 -1.14135 D27 1.02902 -0.00015 0.01265 -0.01397 -0.00127 1.02775 D28 -1.27498 -0.00001 -0.04317 0.01052 -0.03283 -1.30781 D29 0.79519 0.00022 -0.04557 0.01423 -0.03152 0.76366 D30 2.95703 -0.00019 -0.03868 0.00741 -0.03145 2.92558 D31 1.09435 0.00014 -0.00848 0.01561 0.00725 1.10160 D32 -3.11867 0.00036 -0.01088 0.01932 0.00856 -3.11011 D33 -0.95682 -0.00005 -0.00399 0.01251 0.00863 -0.94819 D34 3.10564 0.00005 -0.02481 0.01096 -0.01379 3.09185 D35 -1.10737 0.00027 -0.02722 0.01467 -0.01249 -1.11986 D36 1.05447 -0.00014 -0.02033 0.00785 -0.01241 1.04205 D37 -0.23354 0.00014 -0.00477 0.00051 -0.00409 -0.23763 D38 -2.31794 0.00013 -0.00368 0.00090 -0.00267 -2.32061 D39 1.85784 0.00016 -0.00283 0.00265 -0.00008 1.85776 D40 -0.23354 0.00014 -0.00477 0.00051 -0.00409 -0.23763 D41 1.85784 0.00016 -0.00283 0.00265 -0.00008 1.85776 D42 -2.31794 0.00013 -0.00368 0.00090 -0.00267 -2.32061 D43 0.67429 -0.00056 0.01945 -0.00314 0.01603 0.69032 D44 -1.47558 -0.00030 0.01804 0.00089 0.01877 -1.45681 D45 2.77564 -0.00023 0.02234 0.00392 0.02610 2.80174 D46 -1.28343 -0.00017 0.03767 -0.00121 0.03646 -1.24698 D47 2.84988 0.00008 0.03627 0.00283 0.03920 2.88908 D48 0.81791 0.00015 0.04057 0.00586 0.04652 0.86444 D49 2.63801 -0.00040 0.00187 -0.00640 -0.00473 2.63328 D50 0.48813 -0.00014 0.00047 -0.00237 -0.00198 0.48615 D51 -1.54383 -0.00007 0.00477 0.00066 0.00534 -1.53849 D52 1.05447 -0.00014 -0.02033 0.00785 -0.01241 1.04205 D53 3.10564 0.00005 -0.02481 0.01096 -0.01379 3.09185 D54 -1.10737 0.00027 -0.02722 0.01467 -0.01249 -1.11986 D55 2.95703 -0.00019 -0.03868 0.00741 -0.03145 2.92558 D56 -1.27498 -0.00001 -0.04317 0.01052 -0.03283 -1.30781 D57 0.79519 0.00022 -0.04557 0.01423 -0.03152 0.76366 D58 -0.95682 -0.00005 -0.00399 0.01251 0.00863 -0.94819 D59 1.09435 0.00014 -0.00848 0.01561 0.00725 1.10160 D60 -3.11867 0.00036 -0.01088 0.01932 0.00856 -3.11011 D61 -1.14449 0.00044 0.00597 -0.00289 0.00313 -1.14135 D62 1.02902 -0.00015 0.01265 -0.01397 -0.00127 1.02775 D63 3.08775 0.00015 0.00902 -0.00763 0.00144 3.08919 D64 -3.04772 0.00027 0.02478 -0.00125 0.02353 -3.02419 D65 -0.87422 -0.00032 0.03146 -0.01233 0.01913 -0.85509 D66 1.18451 -0.00002 0.02783 -0.00599 0.02183 1.20635 D67 0.86205 0.00005 -0.01126 -0.00729 -0.01860 0.84345 D68 3.03555 -0.00054 -0.00458 -0.01837 -0.02300 3.01255 D69 -1.18890 -0.00024 -0.00821 -0.01204 -0.02030 -1.20920 Item Value Threshold Converged? Maximum Force 0.004239 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.069145 0.001800 NO RMS Displacement 0.017002 0.001200 NO Predicted change in Energy=-4.141832D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025590 -0.083683 0.038660 2 6 0 0.073376 0.117475 1.553297 3 6 0 1.454056 0.074737 2.166545 4 1 0 1.977410 0.976511 1.822888 5 1 0 1.417736 0.105896 3.257746 6 1 0 2.023965 -0.795686 1.835383 7 6 0 -0.824045 1.202332 2.109347 8 1 0 -0.351248 2.160526 1.858955 9 1 0 -1.824418 1.192594 1.673417 10 1 0 -0.899942 1.142104 3.197213 11 17 0 -0.810179 -1.614769 2.136220 12 6 0 -1.507910 -2.075038 0.286232 13 6 0 -1.292243 -0.724718 -0.397140 14 1 0 -2.137200 -0.066670 -0.178613 15 1 0 -1.291943 -0.903767 -1.478891 16 6 0 -0.617345 -3.206823 -0.180059 17 1 0 -0.675813 -4.066332 0.491260 18 1 0 -0.996104 -3.521316 -1.160877 19 1 0 0.425353 -2.907362 -0.298285 20 6 0 -2.951899 -2.465652 0.501858 21 1 0 -3.044275 -3.377746 1.095627 22 1 0 -3.531407 -1.660936 0.958700 23 1 0 -3.373139 -2.668443 -0.491434 24 1 0 0.143296 0.903124 -0.424592 25 1 0 0.877829 -0.691887 -0.275204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528684 0.000000 3 C 2.567782 1.511349 0.000000 4 H 2.849049 2.106174 1.097814 0.000000 5 H 3.512339 2.170849 1.092250 1.769188 0.000000 6 H 2.780047 2.172149 1.091834 1.772853 1.789827 7 C 2.581368 1.513761 2.542536 2.825103 2.747104 8 H 2.914096 2.108978 2.775653 2.612631 3.050807 9 H 2.779180 2.184475 3.498738 3.810896 3.768630 10 H 3.512210 2.167873 2.782599 3.193015 2.539493 11 Cl 2.728093 2.030058 2.825262 3.818843 3.030200 12 C 2.525552 2.985471 4.114651 4.880648 4.705930 13 C 1.528899 2.525552 3.841063 4.302713 4.625160 14 H 2.173743 2.814262 4.291490 4.693000 4.947314 15 H 2.170575 3.478678 4.667675 5.012571 5.549551 16 C 3.196124 3.812162 4.534963 5.314587 5.189814 17 H 4.069189 4.381032 4.948875 5.851759 5.426221 18 H 3.781543 4.663832 5.477830 6.162393 6.205443 19 H 2.871673 3.563970 4.003315 4.689640 4.765491 20 C 3.841063 4.114651 5.351373 6.155623 5.770744 21 H 4.625160 4.705930 5.770744 6.686239 6.059708 22 H 3.998304 4.063343 5.415376 6.168470 5.735968 23 H 4.302713 4.880648 6.155623 6.875329 6.686239 24 H 1.096469 2.129361 3.019653 2.901814 3.977359 25 H 1.093039 2.155372 2.623335 2.897348 3.661925 6 7 8 9 10 6 H 0.000000 7 C 3.489742 0.000000 8 H 3.792279 1.097437 0.000000 9 H 4.334691 1.091272 1.772441 0.000000 10 H 3.762824 1.092173 1.768950 1.783020 0.000000 11 Cl 2.965429 2.817263 3.813180 3.020621 2.955353 12 C 4.063343 3.812162 4.663832 3.563970 4.381032 13 C 3.998304 3.196124 3.781543 2.871673 4.069189 14 H 4.680058 2.927371 3.507379 2.261326 3.793171 15 H 4.689493 4.186888 4.627744 3.822997 5.119102 16 C 4.105132 4.972399 5.747767 4.924152 5.513528 17 H 4.448886 5.513528 6.383548 5.511178 5.873688 18 H 5.052469 5.747767 6.466726 5.562398 6.383548 19 H 3.401069 4.924152 5.562398 5.075305 5.511178 20 C 5.415376 4.534963 5.477830 4.003315 4.948875 21 H 5.735968 5.189814 6.205443 4.765491 5.426221 22 H 5.690290 4.105132 5.052469 3.401069 4.448886 23 H 6.168470 5.314587 6.162393 4.689640 5.851759 24 H 3.395638 2.728758 2.653341 2.890905 3.776629 25 H 2.403951 3.488628 3.768491 3.827601 4.310647 11 12 13 14 15 11 Cl 0.000000 12 C 2.030058 0.000000 13 C 2.728093 1.528684 0.000000 14 H 3.084809 2.155372 1.093039 0.000000 15 H 3.715730 2.129361 1.096469 1.762361 0.000000 16 C 2.817263 1.513761 2.581368 3.488628 2.728758 17 H 2.955353 2.167873 3.512210 4.310647 3.776629 18 H 3.813180 2.108978 2.914096 3.768491 2.653341 19 H 3.020621 2.184475 2.779180 3.827601 2.890905 20 C 2.825262 1.511349 2.567782 2.623335 3.019653 21 H 3.030200 2.170849 3.512339 3.661925 3.977359 22 H 2.965429 2.172149 2.780047 2.403951 3.395638 23 H 3.818843 2.106174 2.849049 2.897348 2.901814 24 H 3.715730 3.478678 2.170575 2.490315 2.536989 25 H 3.084809 2.814262 2.173743 3.080686 2.490315 16 17 18 19 20 16 C 0.000000 17 H 1.092173 0.000000 18 H 1.097437 1.768950 0.000000 19 H 1.091272 1.783020 1.772441 0.000000 20 C 2.542536 2.782599 2.775653 3.498738 0.000000 21 H 2.747104 2.539493 3.050807 3.768630 1.092250 22 H 3.489742 3.762824 3.792279 4.334691 1.091834 23 H 2.825103 3.193015 2.612631 3.810896 1.097814 24 H 4.186888 5.119102 4.627744 3.822997 4.667675 25 H 2.927371 3.793171 3.507379 2.261326 4.291490 21 22 23 24 25 21 H 0.000000 22 H 1.789827 0.000000 23 H 1.769188 1.772853 0.000000 24 H 5.549551 4.689493 5.012571 0.000000 25 H 4.947314 4.680058 4.693000 1.762361 0.000000 Stoichiometry C8H16Cl(1+) Framework group C2[C2(Cl),X(C8H16)] Deg. of freedom 35 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355293 0.676868 -1.384992 2 6 0 0.000000 1.492735 -0.142012 3 6 0 1.068893 2.452910 0.326719 4 1 0 1.130341 3.246516 -0.429330 5 1 0 0.809646 2.919673 1.279574 6 1 0 2.047994 1.974985 0.397791 7 6 0 -1.406494 2.050113 -0.091253 8 1 0 -1.434042 2.897958 -0.787505 9 1 0 -2.162373 1.328090 -0.404630 10 1 0 -1.653136 2.427384 0.903572 11 17 0 0.000000 0.000000 1.233807 12 6 0 -0.000000 -1.492735 -0.142012 13 6 0 -0.355293 -0.676868 -1.384992 14 1 0 -1.439416 -0.548396 -1.438906 15 1 0 -0.054849 -1.267308 -2.258696 16 6 0 1.406494 -2.050113 -0.091253 17 1 0 1.653136 -2.427384 0.903572 18 1 0 1.434042 -2.897958 -0.787505 19 1 0 2.162373 -1.328090 -0.404630 20 6 0 -1.068893 -2.452910 0.326719 21 1 0 -0.809646 -2.919673 1.279574 22 1 0 -2.047994 -1.974985 0.397791 23 1 0 -1.130341 -3.246516 -0.429330 24 1 0 0.054849 1.267308 -2.258696 25 1 0 1.439416 0.548396 -1.438906 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1285667 0.9992089 0.9791686 Standard basis: 6-31G(d) (6D, 7F) There are 87 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted cartesian basis functions of B symmetry. There are 87 symmetry adapted basis functions of A symmetry. There are 84 symmetry adapted basis functions of B symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 596.5292953025 Hartrees. NAtoms= 25 NActive= 25 NUniq= 13 SFac= 3.70D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 25. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 171 RedAO= T EigKep= 3.55D-03 NBF= 87 84 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 87 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/556345/Gau-11231.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000166 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=162249844. 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. Inv3: Mode=1 IEnd= 8639427. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 530. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1360 257. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 530. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1676 643. Error on total polarization charges = 0.00827 SCF Done: E(RB3LYP) = -774.500292550 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0060 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000467652 0.000758462 0.001006516 2 6 -0.000001232 -0.000069879 -0.000377179 3 6 -0.000129550 0.000606814 -0.000375686 4 1 0.000125899 -0.000039800 -0.000029940 5 1 0.000124206 -0.000190895 0.000155685 6 1 0.000041180 -0.000181150 0.000258019 7 6 0.000755732 0.000194954 -0.000281158 8 1 -0.000112506 0.000121021 -0.000163355 9 1 -0.000241234 -0.000123660 0.000235771 10 1 -0.000065208 0.000050823 0.000092391 11 17 -0.000087597 -0.000599609 0.001146876 12 6 0.000041900 0.000348257 -0.000155275 13 6 -0.000536229 -0.001227880 -0.000108658 14 1 -0.000096733 0.000298686 -0.000376265 15 1 0.000263882 -0.000067339 -0.000081852 16 6 -0.000703091 0.000165375 -0.000408045 17 1 0.000056753 -0.000108697 0.000018306 18 1 0.000138544 0.000057207 -0.000177543 19 1 0.000203158 -0.000136977 0.000262751 20 6 0.000211118 -0.000048470 -0.000692261 21 1 -0.000153583 -0.000010195 0.000228941 22 1 -0.000082927 -0.000104610 0.000288557 23 1 -0.000123660 0.000055125 0.000000628 24 1 -0.000255904 0.000121944 -0.000022592 25 1 0.000159432 0.000130496 -0.000444633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227880 RMS 0.000354955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001061766 RMS 0.000182536 Search for a local minimum. Step number 5 out of a maximum of 150 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 4 5 DE= -5.49D-04 DEPred=-4.14D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 1.9003D+00 7.9774D-01 Trust test= 1.33D+00 RLast= 2.66D-01 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00318 0.00334 0.00341 0.00354 0.00356 Eigenvalues --- 0.00486 0.02045 0.02754 0.03227 0.03363 Eigenvalues --- 0.04789 0.04810 0.05126 0.05222 0.05241 Eigenvalues --- 0.05269 0.05317 0.05954 0.05958 0.06002 Eigenvalues --- 0.06003 0.06933 0.07868 0.08059 0.08078 Eigenvalues --- 0.08940 0.09409 0.09921 0.11226 0.13101 Eigenvalues --- 0.14188 0.15989 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16013 0.16168 0.16602 0.17684 0.18625 Eigenvalues --- 0.24906 0.27681 0.28258 0.29152 0.29180 Eigenvalues --- 0.29282 0.29317 0.29840 0.32038 0.32087 Eigenvalues --- 0.32127 0.32147 0.32192 0.32195 0.32200 Eigenvalues --- 0.32238 0.32242 0.32250 0.32250 0.32256 Eigenvalues --- 0.32281 0.32306 0.32377 0.37880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.69373655D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.66359 0.33641 Iteration 1 RMS(Cart)= 0.01650644 RMS(Int)= 0.00020210 Iteration 2 RMS(Cart)= 0.00021750 RMS(Int)= 0.00003085 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003085 ClnCor: largest displacement from symmetrization is 2.43D-11 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88879 -0.00030 0.00449 -0.00585 -0.00137 2.88742 R2 2.88920 0.00051 -0.00048 0.00283 0.00233 2.89154 R3 2.07203 0.00009 -0.00133 0.00180 0.00047 2.07249 R4 2.06554 0.00018 -0.00141 0.00178 0.00037 2.06592 R5 2.85604 0.00014 0.00332 -0.00365 -0.00033 2.85570 R6 2.86059 -0.00006 0.00323 -0.00440 -0.00116 2.85943 R7 3.83625 0.00106 -0.02840 0.03947 0.01109 3.84734 R8 2.07457 0.00004 -0.00103 0.00137 0.00034 2.07491 R9 2.06405 0.00015 -0.00097 0.00128 0.00031 2.06437 R10 2.06327 0.00008 -0.00114 0.00125 0.00011 2.06338 R11 2.07386 0.00009 -0.00114 0.00163 0.00049 2.07434 R12 2.06221 0.00013 -0.00088 0.00114 0.00025 2.06246 R13 2.06391 0.00009 -0.00100 0.00114 0.00015 2.06405 R14 3.83625 0.00106 -0.02840 0.03947 0.01109 3.84734 R15 2.88879 -0.00030 0.00449 -0.00585 -0.00137 2.88742 R16 2.86059 -0.00006 0.00323 -0.00440 -0.00116 2.85943 R17 2.85604 0.00014 0.00332 -0.00365 -0.00033 2.85570 R18 2.06554 0.00018 -0.00141 0.00178 0.00037 2.06592 R19 2.07203 0.00009 -0.00133 0.00180 0.00047 2.07249 R20 2.06391 0.00009 -0.00100 0.00114 0.00015 2.06405 R21 2.07386 0.00009 -0.00114 0.00163 0.00049 2.07434 R22 2.06221 0.00013 -0.00088 0.00114 0.00025 2.06246 R23 2.06405 0.00015 -0.00097 0.00128 0.00031 2.06437 R24 2.06327 0.00008 -0.00114 0.00125 0.00011 2.06338 R25 2.07457 0.00004 -0.00103 0.00137 0.00034 2.07491 A1 1.94393 0.00020 -0.00374 0.01108 0.00730 1.95123 A2 1.87217 0.00000 -0.00304 0.00025 -0.00273 1.86944 A3 1.91066 0.00009 0.00151 0.00053 0.00199 1.91265 A4 1.92778 -0.00011 0.00058 -0.00519 -0.00456 1.92321 A5 1.93575 -0.00018 0.00190 -0.00236 -0.00047 1.93528 A6 1.87105 -0.00000 0.00284 -0.00480 -0.00197 1.86908 A7 2.01182 -0.00002 -0.00272 0.00158 -0.00102 2.01080 A8 2.02609 -0.00001 -0.00449 0.00397 -0.00040 2.02570 A9 1.73009 0.00003 0.00450 -0.00129 0.00314 1.73322 A10 1.99633 -0.00009 -0.00326 0.00214 -0.00100 1.99532 A11 1.83068 0.00013 0.00465 -0.00467 -0.00004 1.83063 A12 1.82144 0.00002 0.00505 -0.00472 0.00031 1.82174 A13 1.86007 0.00015 -0.00205 0.00314 0.00109 1.86117 A14 1.95432 0.00011 0.00033 0.00013 0.00047 1.95478 A15 1.95661 0.00008 -0.00049 0.00062 0.00013 1.95675 A16 1.88090 -0.00003 0.00041 0.00009 0.00050 1.88140 A17 1.88711 -0.00005 0.00051 -0.00036 0.00016 1.88727 A18 1.92103 -0.00026 0.00121 -0.00342 -0.00221 1.91882 A19 1.86138 0.00012 -0.00177 0.00221 0.00044 1.86183 A20 1.97178 0.00007 -0.00079 0.00112 0.00034 1.97212 A21 1.94718 0.00006 -0.00055 0.00078 0.00024 1.94741 A22 1.88765 -0.00005 0.00094 -0.00092 0.00002 1.88767 A23 1.88110 -0.00001 0.00151 -0.00104 0.00047 1.88157 A24 1.91102 -0.00018 0.00075 -0.00219 -0.00144 1.90958 A25 1.65227 -0.00025 0.00588 -0.00795 -0.00209 1.65018 A26 1.73009 0.00003 0.00450 -0.00129 0.00314 1.73322 A27 1.82144 0.00002 0.00505 -0.00472 0.00031 1.82174 A28 1.83068 0.00013 0.00465 -0.00467 -0.00004 1.83063 A29 2.02609 -0.00001 -0.00449 0.00397 -0.00040 2.02570 A30 2.01182 -0.00002 -0.00272 0.00158 -0.00102 2.01080 A31 1.99633 -0.00009 -0.00326 0.00214 -0.00100 1.99532 A32 1.94393 0.00020 -0.00374 0.01108 0.00730 1.95123 A33 1.93575 -0.00018 0.00190 -0.00236 -0.00047 1.93528 A34 1.92778 -0.00011 0.00058 -0.00519 -0.00456 1.92321 A35 1.91066 0.00009 0.00151 0.00053 0.00199 1.91265 A36 1.87217 0.00000 -0.00304 0.00025 -0.00273 1.86944 A37 1.87105 -0.00000 0.00284 -0.00480 -0.00197 1.86908 A38 1.94718 0.00006 -0.00055 0.00078 0.00024 1.94741 A39 1.86138 0.00012 -0.00177 0.00221 0.00044 1.86183 A40 1.97178 0.00007 -0.00079 0.00112 0.00034 1.97212 A41 1.88110 -0.00001 0.00151 -0.00104 0.00047 1.88157 A42 1.91102 -0.00018 0.00075 -0.00219 -0.00144 1.90958 A43 1.88765 -0.00005 0.00094 -0.00092 0.00002 1.88767 A44 1.95432 0.00011 0.00033 0.00013 0.00047 1.95478 A45 1.95661 0.00008 -0.00049 0.00062 0.00013 1.95675 A46 1.86007 0.00015 -0.00205 0.00314 0.00109 1.86117 A47 1.92103 -0.00026 0.00121 -0.00342 -0.00221 1.91882 A48 1.88090 -0.00003 0.00041 0.00009 0.00050 1.88140 A49 1.88711 -0.00005 0.00051 -0.00036 0.00016 1.88727 D1 2.63328 -0.00000 0.00159 -0.01411 -0.01250 2.62079 D2 -1.24698 -0.00019 -0.01226 -0.00366 -0.01592 -1.26290 D3 0.69032 -0.00016 -0.00539 -0.00851 -0.01387 0.67645 D4 -1.53849 -0.00002 -0.00180 -0.01371 -0.01551 -1.55400 D5 0.86444 -0.00021 -0.01565 -0.00326 -0.01894 0.84550 D6 2.80174 -0.00017 -0.00878 -0.00811 -0.01688 2.78485 D7 0.48615 0.00003 0.00067 -0.01897 -0.01829 0.46786 D8 2.88908 -0.00016 -0.01319 -0.00852 -0.02171 2.86736 D9 -1.45681 -0.00013 -0.00631 -0.01336 -0.01966 -1.47647 D10 -1.01817 0.00007 0.01368 0.00584 0.01957 -0.99860 D11 1.11454 0.00020 0.01432 0.01258 0.02693 1.14147 D12 -3.09672 0.00001 0.01947 0.00179 0.02129 -3.07543 D13 -3.09672 0.00001 0.01947 0.00179 0.02129 -3.07543 D14 -0.96401 0.00014 0.02011 0.00854 0.02865 -0.93536 D15 1.10791 -0.00005 0.02526 -0.00226 0.02301 1.13093 D16 1.11454 0.00020 0.01432 0.01258 0.02693 1.14147 D17 -3.03594 0.00033 0.01497 0.01933 0.03429 -3.00164 D18 -0.96401 0.00014 0.02011 0.00854 0.02865 -0.93536 D19 1.20635 -0.00013 -0.00734 -0.00444 -0.01177 1.19458 D20 -3.02419 -0.00002 -0.00791 -0.00234 -0.01024 -3.03444 D21 -0.85509 -0.00021 -0.00643 -0.00629 -0.01271 -0.86780 D22 -1.20920 0.00002 0.00683 -0.01549 -0.00866 -1.21786 D23 0.84345 0.00013 0.00626 -0.01340 -0.00713 0.83632 D24 3.01255 -0.00006 0.00774 -0.01735 -0.00960 3.00295 D25 3.08919 -0.00003 -0.00048 -0.00801 -0.00851 3.08068 D26 -1.14135 0.00008 -0.00105 -0.00591 -0.00698 -1.14833 D27 1.02775 -0.00011 0.00043 -0.00986 -0.00945 1.01830 D28 -1.30781 0.00019 0.01105 0.02093 0.03199 -1.27582 D29 0.76366 0.00024 0.01060 0.02187 0.03249 0.79616 D30 2.92558 0.00010 0.01058 0.02043 0.03103 2.95660 D31 1.10160 0.00003 -0.00244 0.03104 0.02858 1.13019 D32 -3.11011 0.00008 -0.00288 0.03199 0.02909 -3.08102 D33 -0.94819 -0.00006 -0.00290 0.03054 0.02762 -0.92058 D34 3.09185 0.00015 0.00464 0.02359 0.02823 3.12008 D35 -1.11986 0.00020 0.00420 0.02453 0.02874 -1.09112 D36 1.04205 0.00006 0.00418 0.02309 0.02727 1.06932 D37 -0.23763 0.00003 0.00137 0.00373 0.00508 -0.23254 D38 -2.32061 -0.00001 0.00090 0.00409 0.00497 -2.31564 D39 1.85776 0.00003 0.00003 0.00597 0.00598 1.86374 D40 -0.23763 0.00003 0.00137 0.00373 0.00508 -0.23254 D41 1.85776 0.00003 0.00003 0.00597 0.00598 1.86374 D42 -2.32061 -0.00001 0.00090 0.00409 0.00497 -2.31564 D43 0.69032 -0.00016 -0.00539 -0.00851 -0.01387 0.67645 D44 -1.45681 -0.00013 -0.00631 -0.01336 -0.01966 -1.47647 D45 2.80174 -0.00017 -0.00878 -0.00811 -0.01688 2.78485 D46 -1.24698 -0.00019 -0.01226 -0.00366 -0.01592 -1.26290 D47 2.88908 -0.00016 -0.01319 -0.00852 -0.02171 2.86736 D48 0.86444 -0.00021 -0.01565 -0.00326 -0.01894 0.84550 D49 2.63328 -0.00000 0.00159 -0.01411 -0.01250 2.62079 D50 0.48615 0.00003 0.00067 -0.01897 -0.01829 0.46786 D51 -1.53849 -0.00002 -0.00180 -0.01371 -0.01551 -1.55400 D52 1.04205 0.00006 0.00418 0.02309 0.02727 1.06932 D53 3.09185 0.00015 0.00464 0.02359 0.02823 3.12008 D54 -1.11986 0.00020 0.00420 0.02453 0.02874 -1.09112 D55 2.92558 0.00010 0.01058 0.02043 0.03103 2.95660 D56 -1.30781 0.00019 0.01105 0.02093 0.03199 -1.27582 D57 0.76366 0.00024 0.01060 0.02187 0.03249 0.79616 D58 -0.94819 -0.00006 -0.00290 0.03054 0.02762 -0.92058 D59 1.10160 0.00003 -0.00244 0.03104 0.02858 1.13019 D60 -3.11011 0.00008 -0.00288 0.03199 0.02909 -3.08102 D61 -1.14135 0.00008 -0.00105 -0.00591 -0.00698 -1.14833 D62 1.02775 -0.00011 0.00043 -0.00986 -0.00945 1.01830 D63 3.08919 -0.00003 -0.00048 -0.00801 -0.00851 3.08068 D64 -3.02419 -0.00002 -0.00791 -0.00234 -0.01024 -3.03444 D65 -0.85509 -0.00021 -0.00643 -0.00629 -0.01271 -0.86780 D66 1.20635 -0.00013 -0.00734 -0.00444 -0.01177 1.19458 D67 0.84345 0.00013 0.00626 -0.01340 -0.00713 0.83632 D68 3.01255 -0.00006 0.00774 -0.01735 -0.00960 3.00295 D69 -1.20920 0.00002 0.00683 -0.01549 -0.00866 -1.21786 Item Value Threshold Converged? Maximum Force 0.001062 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.065505 0.001800 NO RMS Displacement 0.016516 0.001200 NO Predicted change in Energy=-8.751768D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020995 -0.074870 0.041518 2 6 0 0.072917 0.120095 1.556097 3 6 0 1.455909 0.076725 2.163630 4 1 0 1.981868 0.974255 1.812352 5 1 0 1.424820 0.113632 3.254979 6 1 0 2.021264 -0.798288 1.836585 7 6 0 -0.820896 1.204107 2.117905 8 1 0 -0.364545 2.163376 1.841353 9 1 0 -1.832095 1.177855 1.708081 10 1 0 -0.869802 1.159474 3.208147 11 17 0 -0.810640 -1.617928 2.142264 12 6 0 -1.507627 -2.078856 0.285722 13 6 0 -1.287481 -0.732388 -0.402185 14 1 0 -2.139618 -0.076494 -0.205126 15 1 0 -1.269034 -0.921101 -1.482386 16 6 0 -0.621377 -3.214639 -0.177062 17 1 0 -0.705899 -4.083334 0.479623 18 1 0 -0.980648 -3.509391 -1.171537 19 1 0 0.427901 -2.927737 -0.265787 20 6 0 -2.953263 -2.464292 0.498369 21 1 0 -3.050481 -3.379472 1.086897 22 1 0 -3.529037 -1.660598 0.961826 23 1 0 -3.376439 -2.658260 -0.496060 24 1 0 0.119931 0.917336 -0.415127 25 1 0 0.882778 -0.664740 -0.281825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527959 0.000000 3 C 2.566187 1.511173 0.000000 4 H 2.842805 2.106976 1.097994 0.000000 5 H 3.511778 2.171147 1.092416 1.769788 0.000000 6 H 2.783285 2.172131 1.091894 1.773147 1.788627 7 C 2.579912 1.513146 2.541048 2.828725 2.743230 8 H 2.897894 2.108967 2.787836 2.630685 3.066205 9 H 2.789389 2.184268 3.497282 3.820817 3.759383 10 H 3.513497 2.167555 2.769891 3.180342 2.522156 11 Cl 2.736015 2.035925 2.830116 3.824443 3.038704 12 C 2.532248 2.991214 4.117720 4.881462 4.714100 13 C 1.530135 2.532248 3.842429 4.301796 4.631110 14 H 2.174646 2.834761 4.308399 4.707541 4.971287 15 H 2.168540 3.480992 4.659872 5.001604 5.547085 16 C 3.212253 3.821824 4.541699 5.318034 5.200309 17 H 4.097327 4.408420 4.981504 5.880431 5.464164 18 H 3.777661 4.660811 5.469952 6.146802 6.205370 19 H 2.898078 3.568551 3.998207 4.686045 4.758105 20 C 3.842429 4.117720 5.354499 6.156759 5.780329 21 H 4.631110 4.714100 5.780329 6.693711 6.077062 22 H 3.995526 4.061785 5.414085 6.167327 5.739960 23 H 4.301796 4.881462 6.156759 6.872801 6.693711 24 H 1.096716 2.126859 3.023484 2.903741 3.977230 25 H 1.093237 2.156340 2.618874 2.877479 3.661784 6 7 8 9 10 6 H 0.000000 7 C 3.488065 0.000000 8 H 3.803099 1.097695 0.000000 9 H 4.332439 1.091406 1.772770 0.000000 10 H 3.751304 1.092250 1.769527 1.782286 0.000000 11 Cl 2.963939 2.822159 3.819399 3.008038 2.975495 12 C 4.061785 3.821824 4.660811 3.568551 4.408420 13 C 3.995526 3.212253 3.777661 2.898078 4.097327 14 H 4.690684 2.962337 3.515107 2.308316 3.845839 15 H 4.675116 4.204691 4.623780 3.860276 5.146773 16 C 4.108172 4.983171 5.750044 4.930883 5.536625 17 H 4.479988 5.536625 6.402516 5.518835 5.912592 18 H 5.040868 5.750044 6.452702 5.566636 6.402516 19 H 3.390181 4.930883 5.566636 5.085235 5.518835 20 C 5.414085 4.541699 5.469952 3.998207 4.981504 21 H 5.739960 5.200309 6.205370 4.758105 5.464164 22 H 5.684595 4.108172 5.040868 3.390181 4.479988 23 H 6.167327 5.318034 6.146802 4.686045 5.880431 24 H 3.410079 2.717286 2.622792 2.895908 3.763817 25 H 2.408661 3.486230 3.749926 3.837371 4.310360 11 12 13 14 15 11 Cl 0.000000 12 C 2.035925 0.000000 13 C 2.736015 1.527959 0.000000 14 H 3.106838 2.156340 1.093237 0.000000 15 H 3.719379 2.126859 1.096716 1.761440 0.000000 16 C 2.822159 1.513146 2.579912 3.486230 2.717286 17 H 2.975495 2.167555 3.513497 4.310360 3.763817 18 H 3.819399 2.108967 2.897894 3.749926 2.622792 19 H 3.008038 2.184268 2.789389 3.837371 2.895908 20 C 2.830116 1.511173 2.566187 2.618874 3.023484 21 H 3.038704 2.171147 3.511778 3.661784 3.977230 22 H 2.963939 2.172131 2.783285 2.408661 3.410079 23 H 3.824443 2.106976 2.842805 2.877479 2.903741 24 H 3.719379 3.480992 2.168540 2.477370 2.539314 25 H 3.106838 2.834761 2.174646 3.080064 2.477370 16 17 18 19 20 16 C 0.000000 17 H 1.092250 0.000000 18 H 1.097695 1.769527 0.000000 19 H 1.091406 1.782286 1.772770 0.000000 20 C 2.541048 2.769891 2.787836 3.497282 0.000000 21 H 2.743230 2.522156 3.066205 3.759383 1.092416 22 H 3.488065 3.751304 3.803099 4.332439 1.091894 23 H 2.828725 3.180342 2.630685 3.820817 1.097994 24 H 4.204691 5.146773 4.623780 3.860276 4.659872 25 H 2.962337 3.845839 3.515107 2.308316 4.308399 21 22 23 24 25 21 H 0.000000 22 H 1.788627 0.000000 23 H 1.769788 1.773147 0.000000 24 H 5.547085 4.675116 5.001604 0.000000 25 H 4.971287 4.690684 4.707541 1.761440 0.000000 Stoichiometry C8H16Cl(1+) Framework group C2[C2(Cl),X(C8H16)] Deg. of freedom 35 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347490 0.681600 -1.387946 2 6 0 0.000000 1.495607 -0.142433 3 6 0 1.073711 2.452511 0.321380 4 1 0 1.142137 3.241045 -0.439621 5 1 0 0.816709 2.926714 1.271356 6 1 0 2.049716 1.969091 0.398522 7 6 0 -1.403307 2.058817 -0.086435 8 1 0 -1.438947 2.887693 -0.805205 9 1 0 -2.166319 1.331153 -0.368367 10 1 0 -1.634738 2.463193 0.901456 11 17 0 0.000000 -0.000000 1.238925 12 6 0 -0.000000 -1.495607 -0.142433 13 6 0 -0.347490 -0.681600 -1.387946 14 1 0 -1.432250 -0.566003 -1.459360 15 1 0 -0.028081 -1.269346 -2.257037 16 6 0 1.403307 -2.058817 -0.086435 17 1 0 1.634738 -2.463193 0.901456 18 1 0 1.438947 -2.887693 -0.805205 19 1 0 2.166319 -1.331153 -0.368367 20 6 0 -1.073711 -2.452511 0.321380 21 1 0 -0.816709 -2.926714 1.271356 22 1 0 -2.049716 -1.969091 0.398522 23 1 0 -1.142137 -3.241045 -0.439621 24 1 0 0.028081 1.269346 -2.257037 25 1 0 1.432250 0.566003 -1.459360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1241270 0.9966011 0.9753063 Standard basis: 6-31G(d) (6D, 7F) There are 87 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted cartesian basis functions of B symmetry. There are 87 symmetry adapted basis functions of A symmetry. There are 84 symmetry adapted basis functions of B symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 595.7995737570 Hartrees. NAtoms= 25 NActive= 25 NUniq= 13 SFac= 3.70D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 25. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 171 RedAO= T EigKep= 3.56D-03 NBF= 87 84 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 87 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/556345/Gau-11231.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000746 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=162249844. 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. Inv3: Mode=1 IEnd= 8598747. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 823. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1132 543. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 259. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1686 1608. Error on total polarization charges = 0.00828 SCF Done: E(RB3LYP) = -774.500374782 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0060 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000443516 0.000110752 0.000165211 2 6 0.000007376 -0.000051048 -0.000091203 3 6 0.000010040 0.000150894 -0.000084859 4 1 -0.000024567 -0.000074453 -0.000035082 5 1 0.000026638 -0.000098669 0.000048250 6 1 0.000073753 -0.000060266 0.000048717 7 6 0.000082709 0.000046163 -0.000076535 8 1 -0.000055752 -0.000053941 -0.000072445 9 1 -0.000163355 -0.000046960 -0.000018476 10 1 -0.000081606 -0.000054046 0.000037557 11 17 -0.000009879 -0.000067625 0.000129346 12 6 0.000000396 0.000104244 -0.000010546 13 6 -0.000452285 -0.000170778 -0.000050399 14 1 -0.000034548 0.000205397 0.000063467 15 1 0.000171262 0.000076873 0.000046245 16 6 -0.000069933 0.000041292 -0.000090740 17 1 0.000073002 -0.000004847 0.000075088 18 1 0.000060527 0.000086626 0.000009928 19 1 0.000161139 0.000031795 0.000047483 20 6 0.000009606 -0.000016413 -0.000172364 21 1 -0.000038317 0.000018723 0.000104664 22 1 -0.000082661 -0.000000708 0.000067908 23 1 0.000023884 0.000069777 0.000044025 24 1 -0.000170423 -0.000071129 -0.000057231 25 1 0.000039477 -0.000171653 -0.000128008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452285 RMS 0.000112038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263245 RMS 0.000086592 Search for a local minimum. Step number 6 out of a maximum of 150 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 3 4 5 6 DE= -8.22D-05 DEPred=-8.75D-05 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.9003D+00 5.1473D-01 Trust test= 9.40D-01 RLast= 1.72D-01 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00314 0.00314 0.00334 0.00354 0.00355 Eigenvalues --- 0.00534 0.02041 0.02727 0.03242 0.03457 Eigenvalues --- 0.04778 0.04811 0.05151 0.05216 0.05222 Eigenvalues --- 0.05270 0.05274 0.05952 0.05953 0.05989 Eigenvalues --- 0.05990 0.06921 0.07348 0.08129 0.08462 Eigenvalues --- 0.08916 0.09469 0.09951 0.11254 0.13110 Eigenvalues --- 0.14194 0.15948 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16017 0.16108 0.16625 0.18243 0.18635 Eigenvalues --- 0.24943 0.27593 0.28310 0.29153 0.29180 Eigenvalues --- 0.29281 0.29317 0.29842 0.32038 0.32088 Eigenvalues --- 0.32127 0.32127 0.32192 0.32193 0.32200 Eigenvalues --- 0.32234 0.32238 0.32249 0.32250 0.32256 Eigenvalues --- 0.32283 0.32306 0.32382 0.37734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.41079796D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09661 -0.01551 -0.08109 Iteration 1 RMS(Cart)= 0.00402623 RMS(Int)= 0.00001076 Iteration 2 RMS(Cart)= 0.00001089 RMS(Int)= 0.00000640 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000640 ClnCor: largest displacement from symmetrization is 2.80D-11 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88742 -0.00014 -0.00122 0.00050 -0.00072 2.88670 R2 2.89154 -0.00002 0.00034 -0.00033 0.00001 2.89154 R3 2.07249 -0.00006 0.00037 -0.00048 -0.00011 2.07238 R4 2.06592 0.00016 0.00038 0.00012 0.00050 2.06642 R5 2.85570 0.00007 -0.00083 0.00094 0.00011 2.85581 R6 2.85943 0.00000 -0.00089 0.00075 -0.00014 2.85929 R7 3.84734 -0.00003 0.00792 -0.00589 0.00203 3.84937 R8 2.07491 -0.00006 0.00028 -0.00043 -0.00015 2.07476 R9 2.06437 0.00004 0.00026 -0.00011 0.00015 2.06452 R10 2.06338 0.00007 0.00029 -0.00007 0.00022 2.06360 R11 2.07434 -0.00005 0.00032 -0.00043 -0.00010 2.07424 R12 2.06246 0.00016 0.00024 0.00021 0.00045 2.06291 R13 2.06405 0.00004 0.00025 -0.00012 0.00014 2.06419 R14 3.84734 -0.00003 0.00792 -0.00589 0.00203 3.84937 R15 2.88742 -0.00014 -0.00122 0.00050 -0.00072 2.88670 R16 2.85943 0.00000 -0.00089 0.00075 -0.00014 2.85929 R17 2.85570 0.00007 -0.00083 0.00094 0.00011 2.85581 R18 2.06592 0.00016 0.00038 0.00012 0.00050 2.06642 R19 2.07249 -0.00006 0.00037 -0.00048 -0.00011 2.07238 R20 2.06405 0.00004 0.00025 -0.00012 0.00014 2.06419 R21 2.07434 -0.00005 0.00032 -0.00043 -0.00010 2.07424 R22 2.06246 0.00016 0.00024 0.00021 0.00045 2.06291 R23 2.06437 0.00004 0.00026 -0.00011 0.00015 2.06452 R24 2.06338 0.00007 0.00029 -0.00007 0.00022 2.06360 R25 2.07491 -0.00006 0.00028 -0.00043 -0.00015 2.07476 A1 1.95123 -0.00010 0.00161 -0.00317 -0.00157 1.94967 A2 1.86944 0.00012 0.00047 0.00016 0.00063 1.87007 A3 1.91265 0.00010 -0.00017 0.00214 0.00197 1.91462 A4 1.92321 -0.00016 -0.00058 -0.00110 -0.00169 1.92152 A5 1.93528 0.00002 -0.00050 0.00052 0.00002 1.93531 A6 1.86908 0.00003 -0.00087 0.00164 0.00076 1.86985 A7 2.01080 -0.00008 0.00056 -0.00011 0.00043 2.01123 A8 2.02570 -0.00018 0.00104 -0.00216 -0.00114 2.02455 A9 1.73322 0.00015 -0.00078 0.00079 0.00001 1.73324 A10 1.99532 0.00026 0.00069 0.00084 0.00150 1.99682 A11 1.83063 -0.00007 -0.00113 0.00141 0.00029 1.83092 A12 1.82174 -0.00011 -0.00119 -0.00028 -0.00145 1.82029 A13 1.86117 -0.00003 0.00060 -0.00043 0.00017 1.86133 A14 1.95478 0.00003 -0.00004 0.00027 0.00024 1.95502 A15 1.95675 0.00007 0.00013 0.00018 0.00031 1.95705 A16 1.88140 0.00004 -0.00005 0.00060 0.00055 1.88195 A17 1.88727 -0.00003 -0.00011 -0.00011 -0.00022 1.88705 A18 1.91882 -0.00009 -0.00051 -0.00049 -0.00100 1.91782 A19 1.86183 -0.00001 0.00047 -0.00013 0.00034 1.86217 A20 1.97212 -0.00003 0.00022 -0.00057 -0.00035 1.97177 A21 1.94741 0.00002 0.00016 0.00002 0.00018 1.94759 A22 1.88767 0.00000 -0.00022 0.00010 -0.00012 1.88755 A23 1.88157 0.00006 -0.00032 0.00113 0.00081 1.88239 A24 1.90958 -0.00004 -0.00032 -0.00046 -0.00078 1.90881 A25 1.65018 -0.00019 -0.00162 -0.00017 -0.00178 1.64839 A26 1.73322 0.00015 -0.00078 0.00079 0.00001 1.73324 A27 1.82174 -0.00011 -0.00119 -0.00028 -0.00145 1.82029 A28 1.83063 -0.00007 -0.00113 0.00141 0.00029 1.83092 A29 2.02570 -0.00018 0.00104 -0.00216 -0.00114 2.02455 A30 2.01080 -0.00008 0.00056 -0.00011 0.00043 2.01123 A31 1.99532 0.00026 0.00069 0.00084 0.00150 1.99682 A32 1.95123 -0.00010 0.00161 -0.00317 -0.00157 1.94967 A33 1.93528 0.00002 -0.00050 0.00052 0.00002 1.93531 A34 1.92321 -0.00016 -0.00058 -0.00110 -0.00169 1.92152 A35 1.91265 0.00010 -0.00017 0.00214 0.00197 1.91462 A36 1.86944 0.00012 0.00047 0.00016 0.00063 1.87007 A37 1.86908 0.00003 -0.00087 0.00164 0.00076 1.86985 A38 1.94741 0.00002 0.00016 0.00002 0.00018 1.94759 A39 1.86183 -0.00001 0.00047 -0.00013 0.00034 1.86217 A40 1.97212 -0.00003 0.00022 -0.00057 -0.00035 1.97177 A41 1.88157 0.00006 -0.00032 0.00113 0.00081 1.88239 A42 1.90958 -0.00004 -0.00032 -0.00046 -0.00078 1.90881 A43 1.88767 0.00000 -0.00022 0.00010 -0.00012 1.88755 A44 1.95478 0.00003 -0.00004 0.00027 0.00024 1.95502 A45 1.95675 0.00007 0.00013 0.00018 0.00031 1.95705 A46 1.86117 -0.00003 0.00060 -0.00043 0.00017 1.86133 A47 1.91882 -0.00009 -0.00051 -0.00049 -0.00100 1.91782 A48 1.88140 0.00004 -0.00005 0.00060 0.00055 1.88195 A49 1.88727 -0.00003 -0.00011 -0.00011 -0.00022 1.88705 D1 2.62079 0.00007 -0.00159 0.00589 0.00429 2.62508 D2 -1.26290 0.00019 0.00142 0.00449 0.00591 -1.25699 D3 0.67645 0.00009 -0.00004 0.00383 0.00380 0.68025 D4 -1.55400 -0.00010 -0.00107 0.00275 0.00168 -1.55232 D5 0.84550 0.00002 0.00194 0.00135 0.00330 0.84880 D6 2.78485 -0.00008 0.00049 0.00069 0.00119 2.78604 D7 0.46786 0.00005 -0.00193 0.00587 0.00394 0.47180 D8 2.86736 0.00017 0.00108 0.00447 0.00556 2.87292 D9 -1.47647 0.00007 -0.00038 0.00382 0.00345 -1.47302 D10 -0.99860 -0.00004 -0.00141 -0.00405 -0.00545 -1.00405 D11 1.14147 0.00002 -0.00085 -0.00316 -0.00401 1.13746 D12 -3.07543 -0.00003 -0.00264 -0.00149 -0.00412 -3.07955 D13 -3.07543 -0.00003 -0.00264 -0.00149 -0.00412 -3.07955 D14 -0.93536 0.00004 -0.00208 -0.00060 -0.00268 -0.93804 D15 1.13093 -0.00001 -0.00387 0.00107 -0.00279 1.12814 D16 1.14147 0.00002 -0.00085 -0.00316 -0.00401 1.13746 D17 -3.00164 0.00009 -0.00029 -0.00226 -0.00256 -3.00421 D18 -0.93536 0.00004 -0.00208 -0.00060 -0.00268 -0.93804 D19 1.19458 -0.00007 0.00063 -0.00166 -0.00103 1.19355 D20 -3.03444 -0.00003 0.00092 -0.00105 -0.00013 -3.03457 D21 -0.86780 -0.00007 0.00032 -0.00136 -0.00104 -0.86884 D22 -1.21786 -0.00001 -0.00248 0.00099 -0.00150 -1.21935 D23 0.83632 0.00004 -0.00220 0.00160 -0.00060 0.83572 D24 3.00295 -0.00000 -0.00279 0.00129 -0.00151 3.00144 D25 3.08068 0.00003 -0.00071 0.00005 -0.00066 3.08002 D26 -1.14833 0.00008 -0.00042 0.00066 0.00024 -1.14810 D27 1.01830 0.00004 -0.00102 0.00035 -0.00067 1.01763 D28 -1.27582 0.00006 0.00043 0.00436 0.00478 -1.27104 D29 0.79616 0.00005 0.00058 0.00408 0.00465 0.80081 D30 2.95660 -0.00002 0.00045 0.00306 0.00350 2.96010 D31 1.13019 0.00005 0.00335 0.00259 0.00594 1.13613 D32 -3.08102 0.00003 0.00350 0.00231 0.00581 -3.07521 D33 -0.92058 -0.00003 0.00337 0.00129 0.00466 -0.91592 D34 3.12008 0.00003 0.00161 0.00452 0.00613 3.12621 D35 -1.09112 0.00001 0.00176 0.00423 0.00600 -1.08512 D36 1.06932 -0.00005 0.00163 0.00321 0.00484 1.07417 D37 -0.23254 -0.00005 0.00016 -0.00156 -0.00140 -0.23395 D38 -2.31564 0.00000 0.00026 -0.00224 -0.00197 -2.31761 D39 1.86374 -0.00022 0.00057 -0.00370 -0.00313 1.86061 D40 -0.23254 -0.00005 0.00016 -0.00156 -0.00140 -0.23395 D41 1.86374 -0.00022 0.00057 -0.00370 -0.00313 1.86061 D42 -2.31564 0.00000 0.00026 -0.00224 -0.00197 -2.31761 D43 0.67645 0.00009 -0.00004 0.00383 0.00380 0.68025 D44 -1.47647 0.00007 -0.00038 0.00382 0.00345 -1.47302 D45 2.78485 -0.00008 0.00049 0.00069 0.00119 2.78604 D46 -1.26290 0.00019 0.00142 0.00449 0.00591 -1.25699 D47 2.86736 0.00017 0.00108 0.00447 0.00556 2.87292 D48 0.84550 0.00002 0.00194 0.00135 0.00330 0.84880 D49 2.62079 0.00007 -0.00159 0.00589 0.00429 2.62508 D50 0.46786 0.00005 -0.00193 0.00587 0.00394 0.47180 D51 -1.55400 -0.00010 -0.00107 0.00275 0.00168 -1.55232 D52 1.06932 -0.00005 0.00163 0.00321 0.00484 1.07417 D53 3.12008 0.00003 0.00161 0.00452 0.00613 3.12621 D54 -1.09112 0.00001 0.00176 0.00423 0.00600 -1.08512 D55 2.95660 -0.00002 0.00045 0.00306 0.00350 2.96010 D56 -1.27582 0.00006 0.00043 0.00436 0.00478 -1.27104 D57 0.79616 0.00005 0.00058 0.00408 0.00465 0.80081 D58 -0.92058 -0.00003 0.00337 0.00129 0.00466 -0.91592 D59 1.13019 0.00005 0.00335 0.00259 0.00594 1.13613 D60 -3.08102 0.00003 0.00350 0.00231 0.00581 -3.07521 D61 -1.14833 0.00008 -0.00042 0.00066 0.00024 -1.14810 D62 1.01830 0.00004 -0.00102 0.00035 -0.00067 1.01763 D63 3.08068 0.00003 -0.00071 0.00005 -0.00066 3.08002 D64 -3.03444 -0.00003 0.00092 -0.00105 -0.00013 -3.03457 D65 -0.86780 -0.00007 0.00032 -0.00136 -0.00104 -0.86884 D66 1.19458 -0.00007 0.00063 -0.00166 -0.00103 1.19355 D67 0.83632 0.00004 -0.00220 0.00160 -0.00060 0.83572 D68 3.00295 -0.00000 -0.00279 0.00129 -0.00151 3.00144 D69 -1.21786 -0.00001 -0.00248 0.00099 -0.00150 -1.21935 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.016859 0.001800 NO RMS Displacement 0.004029 0.001200 NO Predicted change in Energy=-6.996998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022487 -0.078043 0.041807 2 6 0 0.074172 0.118778 1.555769 3 6 0 1.456876 0.076299 2.164166 4 1 0 1.983435 0.972751 1.811287 5 1 0 1.425425 0.114740 3.255533 6 1 0 2.022427 -0.799630 1.839541 7 6 0 -0.821883 1.202318 2.114709 8 1 0 -0.369972 2.161960 1.832432 9 1 0 -1.834182 1.170288 1.707385 10 1 0 -0.868815 1.162175 3.205284 11 17 0 -0.810796 -1.618991 2.144296 12 6 0 -1.508913 -2.077755 0.286464 13 6 0 -1.289192 -0.730714 -0.399607 14 1 0 -2.138939 -0.072196 -0.199535 15 1 0 -1.272325 -0.917156 -1.480169 16 6 0 -0.620129 -3.211064 -0.177284 17 1 0 -0.706367 -4.082479 0.475684 18 1 0 -0.974294 -3.501626 -1.174759 19 1 0 0.429579 -2.922965 -0.259744 20 6 0 -2.954311 -2.464425 0.498904 21 1 0 -3.051077 -3.380521 1.086232 22 1 0 -3.530626 -1.662174 0.964451 23 1 0 -3.377957 -2.656431 -0.495617 24 1 0 0.123173 0.913059 -0.416710 25 1 0 0.881706 -0.671729 -0.282269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527577 0.000000 3 C 2.566262 1.511232 0.000000 4 H 2.842630 2.107094 1.097913 0.000000 5 H 3.511899 2.171428 1.092497 1.770143 0.000000 6 H 2.784294 2.172486 1.092008 1.773035 1.788160 7 C 2.578606 1.513072 2.542264 2.831002 2.744940 8 H 2.894473 2.109123 2.792382 2.636889 3.072421 9 H 2.789211 2.184142 3.498074 3.824135 3.759784 10 H 3.512854 2.167672 2.769818 3.180320 2.522534 11 Cl 2.736666 2.037000 2.831384 3.825669 3.039959 12 C 2.530591 2.990326 4.118448 4.881308 4.715161 13 C 1.530140 2.530591 3.842537 4.301155 4.630765 14 H 2.174866 2.831152 4.305696 4.704177 4.967608 15 H 2.167270 3.478955 4.660114 5.000540 5.547029 16 C 3.205742 3.817509 4.539063 5.313875 5.198990 17 H 4.093285 4.407537 4.982572 5.879984 5.467060 18 H 3.767562 4.654287 5.464481 6.138785 6.201954 19 H 2.889678 3.560141 3.990772 4.677632 4.751477 20 C 3.842537 4.118448 5.356020 6.157749 5.782144 21 H 4.630765 4.715161 5.782144 6.694998 6.079621 22 H 3.998169 4.063990 5.416343 6.169670 5.741857 23 H 4.301155 4.881308 6.157749 6.872939 6.694998 24 H 1.096658 2.126960 3.023218 2.903120 3.977253 25 H 1.093502 2.157637 2.622100 2.881163 3.664725 6 7 8 9 10 6 H 0.000000 7 C 3.489070 0.000000 8 H 3.807182 1.097641 0.000000 9 H 4.332606 1.091644 1.772839 0.000000 10 H 3.751427 1.092322 1.770067 1.782049 0.000000 11 Cl 2.965026 2.821486 3.819315 3.003046 2.977238 12 C 4.063990 3.817509 4.654287 3.560141 4.407537 13 C 3.998169 3.205742 3.767562 2.889678 4.093285 14 H 4.690838 2.952076 3.499941 2.296299 3.837927 15 H 4.678640 4.197406 4.611780 3.851442 5.141974 16 C 4.106787 4.977136 5.742031 4.921601 5.534332 17 H 4.481464 5.534332 6.398979 5.511861 5.914685 18 H 5.036578 5.742031 6.440854 5.556343 6.398979 19 H 3.384186 4.921601 5.556343 5.074341 5.511861 20 C 5.416343 4.539063 5.464481 3.990772 4.982572 21 H 5.741857 5.198990 6.201954 4.751477 5.467060 22 H 5.687368 4.106787 5.036578 3.384186 4.481464 23 H 6.169670 5.313875 6.138785 4.677632 5.879984 24 H 3.410446 2.717514 2.619462 2.899859 3.763633 25 H 2.412402 3.487087 3.750793 3.837681 4.311676 11 12 13 14 15 11 Cl 0.000000 12 C 2.037000 0.000000 13 C 2.736666 1.527577 0.000000 14 H 3.106458 2.157637 1.093502 0.000000 15 H 3.720528 2.126960 1.096658 1.762101 0.000000 16 C 2.821486 1.513072 2.578606 3.487087 2.717514 17 H 2.977238 2.167672 3.512854 4.311676 3.763633 18 H 3.819315 2.109123 2.894473 3.750793 2.619462 19 H 3.003046 2.184142 2.789211 3.837681 2.899859 20 C 2.831384 1.511232 2.566262 2.622100 3.023218 21 H 3.039959 2.171428 3.511899 3.664725 3.977253 22 H 2.965026 2.172486 2.784294 2.412402 3.410446 23 H 3.825669 2.107094 2.842630 2.881163 2.903120 24 H 3.720528 3.478955 2.167270 2.476902 2.535359 25 H 3.106458 2.831152 2.174866 3.080678 2.476902 16 17 18 19 20 16 C 0.000000 17 H 1.092322 0.000000 18 H 1.097641 1.770067 0.000000 19 H 1.091644 1.782049 1.772839 0.000000 20 C 2.542264 2.769818 2.792382 3.498074 0.000000 21 H 2.744940 2.522534 3.072421 3.759784 1.092497 22 H 3.489070 3.751427 3.807182 4.332606 1.092008 23 H 2.831002 3.180320 2.636889 3.824135 1.097913 24 H 4.197406 5.141974 4.611780 3.851442 4.660114 25 H 2.952076 3.837927 3.499941 2.296299 4.305696 21 22 23 24 25 21 H 0.000000 22 H 1.788160 0.000000 23 H 1.770143 1.773035 0.000000 24 H 5.547029 4.678640 5.000540 0.000000 25 H 4.967608 4.690838 4.704177 1.762101 0.000000 Stoichiometry C8H16Cl(1+) Framework group C2[C2(Cl),X(C8H16)] Deg. of freedom 35 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349460 0.680595 -1.386844 2 6 0 0.000000 1.495163 -0.142719 3 6 0 1.071717 2.454213 0.321466 4 1 0 1.140560 3.241673 -0.440492 5 1 0 0.813080 2.929053 1.270774 6 1 0 2.048445 1.972413 0.401158 7 6 0 -1.405077 2.053954 -0.088887 8 1 0 -1.444527 2.878279 -0.812591 9 1 0 -2.165771 1.321617 -0.365862 10 1 0 -1.637615 2.462538 0.897091 11 17 0 0.000000 -0.000000 1.240704 12 6 0 -0.000000 -1.495163 -0.142719 13 6 0 -0.349460 -0.680595 -1.386844 14 1 0 -1.434227 -0.561816 -1.456969 15 1 0 -0.031746 -1.267282 -2.257197 16 6 0 1.405077 -2.053954 -0.088887 17 1 0 1.637615 -2.462538 0.897091 18 1 0 1.444527 -2.878279 -0.812591 19 1 0 2.165771 -1.321617 -0.365862 20 6 0 -1.071717 -2.454213 0.321466 21 1 0 -0.813080 -2.929053 1.270774 22 1 0 -2.048445 -1.972413 0.401158 23 1 0 -1.140560 -3.241673 -0.440492 24 1 0 0.031746 1.267282 -2.257197 25 1 0 1.434227 0.561816 -1.456969 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1226408 0.9973695 0.9760245 Standard basis: 6-31G(d) (6D, 7F) There are 87 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted cartesian basis functions of B symmetry. There are 87 symmetry adapted basis functions of A symmetry. There are 84 symmetry adapted basis functions of B symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 595.8454925753 Hartrees. NAtoms= 25 NActive= 25 NUniq= 13 SFac= 3.70D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 25. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 171 RedAO= T EigKep= 3.57D-03 NBF= 87 84 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 87 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/556345/Gau-11231.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000534 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=162249844. 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. Inv3: Mode=1 IEnd= 8639427. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 1695. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1679 8. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1695. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1114 500. Error on total polarization charges = 0.00828 SCF Done: E(RB3LYP) = -774.500380951 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0060 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225392 0.000120785 0.000052112 2 6 0.000117523 -0.000073776 -0.000038039 3 6 -0.000050588 0.000013589 0.000025205 4 1 -0.000027974 -0.000006465 -0.000023860 5 1 -0.000006084 -0.000024744 -0.000010575 6 1 -0.000002827 -0.000005396 -0.000018383 7 6 -0.000041544 0.000049413 0.000021594 8 1 -0.000008351 -0.000012894 -0.000019630 9 1 0.000024405 0.000008850 0.000028120 10 1 -0.000023117 -0.000028917 -0.000006048 11 17 -0.000001000 -0.000006845 0.000013092 12 6 -0.000116515 0.000080679 0.000024837 13 6 -0.000222019 -0.000097691 -0.000096284 14 1 0.000074120 -0.000034526 -0.000008675 15 1 0.000001066 -0.000007417 0.000010564 16 6 0.000041672 -0.000048541 -0.000023262 17 1 0.000021823 0.000020059 0.000022990 18 1 0.000009814 0.000022909 0.000000476 19 1 -0.000026988 -0.000026530 0.000005697 20 6 0.000047965 -0.000031543 0.000009136 21 1 0.000005747 0.000022433 0.000014994 22 1 0.000004660 0.000017940 -0.000005610 23 1 0.000030165 0.000021460 -0.000004820 24 1 -0.000002781 -0.000004321 0.000011889 25 1 -0.000074564 0.000031489 0.000014483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225392 RMS 0.000054131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171011 RMS 0.000026383 Search for a local minimum. Step number 7 out of a maximum of 150 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 3 4 5 6 7 DE= -6.17D-06 DEPred=-7.00D-06 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 1.9003D+00 9.4634D-02 Trust test= 8.82D-01 RLast= 3.15D-02 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00315 0.00322 0.00334 0.00354 0.00368 Eigenvalues --- 0.00560 0.02006 0.02735 0.03237 0.03504 Eigenvalues --- 0.04780 0.04918 0.05110 0.05208 0.05225 Eigenvalues --- 0.05269 0.05273 0.05878 0.05948 0.05978 Eigenvalues --- 0.05987 0.06929 0.07315 0.08112 0.08369 Eigenvalues --- 0.08963 0.09451 0.09941 0.11256 0.13154 Eigenvalues --- 0.14199 0.15975 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16062 0.16154 0.16586 0.17624 0.18631 Eigenvalues --- 0.24931 0.27394 0.28474 0.29152 0.29180 Eigenvalues --- 0.29317 0.29573 0.30032 0.32038 0.32087 Eigenvalues --- 0.32127 0.32180 0.32192 0.32200 0.32210 Eigenvalues --- 0.32238 0.32246 0.32250 0.32256 0.32259 Eigenvalues --- 0.32284 0.32306 0.33093 0.37875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-7.70215860D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91461 0.09242 -0.01296 0.00594 Iteration 1 RMS(Cart)= 0.00090514 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000046 ClnCor: largest displacement from symmetrization is 2.61D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88670 -0.00002 0.00013 -0.00014 -0.00001 2.88669 R2 2.89154 0.00017 0.00001 0.00064 0.00065 2.89220 R3 2.07238 -0.00001 -0.00001 -0.00003 -0.00004 2.07234 R4 2.06642 -0.00008 -0.00006 -0.00015 -0.00021 2.06621 R5 2.85581 -0.00009 0.00005 -0.00030 -0.00025 2.85556 R6 2.85929 0.00005 0.00006 0.00015 0.00021 2.85950 R7 3.84937 -0.00002 -0.00060 0.00012 -0.00048 3.84890 R8 2.07476 -0.00001 -0.00000 -0.00005 -0.00005 2.07471 R9 2.06452 -0.00001 -0.00003 0.00000 -0.00002 2.06450 R10 2.06360 0.00001 -0.00004 0.00007 0.00004 2.06363 R11 2.07424 -0.00001 -0.00001 -0.00004 -0.00004 2.07420 R12 2.06291 -0.00003 -0.00005 -0.00002 -0.00007 2.06284 R13 2.06419 -0.00000 -0.00003 0.00003 -0.00000 2.06419 R14 3.84937 -0.00002 -0.00060 0.00012 -0.00048 3.84890 R15 2.88670 -0.00002 0.00013 -0.00014 -0.00001 2.88669 R16 2.85929 0.00005 0.00006 0.00015 0.00021 2.85950 R17 2.85581 -0.00009 0.00005 -0.00030 -0.00025 2.85556 R18 2.06642 -0.00008 -0.00006 -0.00015 -0.00021 2.06621 R19 2.07238 -0.00001 -0.00001 -0.00003 -0.00004 2.07234 R20 2.06419 -0.00000 -0.00003 0.00003 -0.00000 2.06419 R21 2.07424 -0.00001 -0.00001 -0.00004 -0.00004 2.07420 R22 2.06291 -0.00003 -0.00005 -0.00002 -0.00007 2.06284 R23 2.06452 -0.00001 -0.00003 0.00000 -0.00002 2.06450 R24 2.06360 0.00001 -0.00004 0.00007 0.00004 2.06363 R25 2.07476 -0.00001 -0.00000 -0.00005 -0.00005 2.07471 A1 1.94967 -0.00002 0.00012 -0.00009 0.00003 1.94969 A2 1.87007 0.00002 -0.00013 0.00018 0.00005 1.87012 A3 1.91462 0.00000 -0.00013 0.00021 0.00009 1.91471 A4 1.92152 0.00001 0.00012 -0.00012 -0.00000 1.92152 A5 1.93531 -0.00001 0.00003 -0.00029 -0.00026 1.93504 A6 1.86985 0.00000 -0.00003 0.00014 0.00012 1.86996 A7 2.01123 -0.00003 -0.00009 -0.00002 -0.00011 2.01112 A8 2.02455 0.00001 0.00002 -0.00007 -0.00006 2.02450 A9 1.73324 0.00003 0.00010 0.00040 0.00050 1.73374 A10 1.99682 0.00002 -0.00019 0.00030 0.00011 1.99693 A11 1.83092 -0.00001 0.00006 -0.00011 -0.00005 1.83087 A12 1.82029 -0.00003 0.00022 -0.00059 -0.00038 1.81991 A13 1.86133 -0.00004 -0.00004 -0.00022 -0.00026 1.86107 A14 1.95502 0.00001 -0.00001 0.00010 0.00009 1.95511 A15 1.95705 -0.00002 -0.00003 -0.00010 -0.00013 1.95692 A16 1.88195 0.00003 -0.00004 0.00036 0.00032 1.88227 A17 1.88705 0.00002 0.00003 -0.00002 0.00000 1.88706 A18 1.91782 0.00001 0.00009 -0.00011 -0.00002 1.91780 A19 1.86217 -0.00001 -0.00006 0.00010 0.00004 1.86221 A20 1.97177 0.00002 0.00002 0.00001 0.00003 1.97180 A21 1.94759 -0.00001 -0.00002 -0.00007 -0.00009 1.94750 A22 1.88755 -0.00001 0.00003 -0.00007 -0.00004 1.88751 A23 1.88239 0.00003 -0.00004 0.00039 0.00035 1.88274 A24 1.90881 -0.00002 0.00007 -0.00033 -0.00026 1.90855 A25 1.64839 0.00001 0.00024 -0.00028 -0.00004 1.64836 A26 1.73324 0.00003 0.00010 0.00040 0.00050 1.73374 A27 1.82029 -0.00003 0.00022 -0.00059 -0.00038 1.81991 A28 1.83092 -0.00001 0.00006 -0.00011 -0.00005 1.83087 A29 2.02455 0.00001 0.00002 -0.00007 -0.00006 2.02450 A30 2.01123 -0.00003 -0.00009 -0.00002 -0.00011 2.01112 A31 1.99682 0.00002 -0.00019 0.00030 0.00011 1.99693 A32 1.94967 -0.00002 0.00012 -0.00009 0.00003 1.94969 A33 1.93531 -0.00001 0.00003 -0.00029 -0.00026 1.93504 A34 1.92152 0.00001 0.00012 -0.00012 -0.00000 1.92152 A35 1.91462 0.00000 -0.00013 0.00021 0.00009 1.91471 A36 1.87007 0.00002 -0.00013 0.00018 0.00005 1.87012 A37 1.86985 0.00000 -0.00003 0.00014 0.00012 1.86996 A38 1.94759 -0.00001 -0.00002 -0.00007 -0.00009 1.94750 A39 1.86217 -0.00001 -0.00006 0.00010 0.00004 1.86221 A40 1.97177 0.00002 0.00002 0.00001 0.00003 1.97180 A41 1.88239 0.00003 -0.00004 0.00039 0.00035 1.88274 A42 1.90881 -0.00002 0.00007 -0.00033 -0.00026 1.90855 A43 1.88755 -0.00001 0.00003 -0.00007 -0.00004 1.88751 A44 1.95502 0.00001 -0.00001 0.00010 0.00009 1.95511 A45 1.95705 -0.00002 -0.00003 -0.00010 -0.00013 1.95692 A46 1.86133 -0.00004 -0.00004 -0.00022 -0.00026 1.86107 A47 1.91782 0.00001 0.00009 -0.00011 -0.00002 1.91780 A48 1.88195 0.00003 -0.00004 0.00036 0.00032 1.88227 A49 1.88705 0.00002 0.00003 -0.00002 0.00000 1.88706 D1 2.62508 -0.00002 -0.00043 -0.00015 -0.00057 2.62450 D2 -1.25699 -0.00000 -0.00083 0.00024 -0.00060 -1.25759 D3 0.68025 -0.00002 -0.00052 -0.00025 -0.00076 0.67949 D4 -1.55232 -0.00000 -0.00028 -0.00024 -0.00053 -1.55284 D5 0.84880 0.00001 -0.00069 0.00014 -0.00055 0.84825 D6 2.78604 -0.00000 -0.00037 -0.00034 -0.00071 2.78533 D7 0.47180 0.00001 -0.00045 0.00013 -0.00032 0.47149 D8 2.87292 0.00002 -0.00086 0.00052 -0.00034 2.87258 D9 -1.47302 0.00001 -0.00054 0.00004 -0.00051 -1.47353 D10 -1.00405 0.00004 0.00084 0.00055 0.00139 -1.00266 D11 1.13746 0.00002 0.00078 0.00055 0.00133 1.13880 D12 -3.07955 0.00002 0.00084 0.00047 0.00131 -3.07824 D13 -3.07955 0.00002 0.00084 0.00047 0.00131 -3.07824 D14 -0.93804 0.00000 0.00078 0.00047 0.00125 -0.93678 D15 1.12814 0.00001 0.00085 0.00039 0.00123 1.12937 D16 1.13746 0.00002 0.00078 0.00055 0.00133 1.13880 D17 -3.00421 -0.00000 0.00072 0.00055 0.00127 -3.00293 D18 -0.93804 0.00000 0.00078 0.00047 0.00125 -0.93678 D19 1.19355 -0.00001 -0.00012 0.00096 0.00084 1.19439 D20 -3.03457 0.00001 -0.00020 0.00132 0.00112 -3.03344 D21 -0.86884 0.00001 -0.00011 0.00118 0.00107 -0.86777 D22 -1.21935 -0.00002 0.00019 0.00074 0.00093 -1.21842 D23 0.83572 -0.00000 0.00011 0.00110 0.00121 0.83693 D24 3.00144 -0.00000 0.00020 0.00096 0.00116 3.00260 D25 3.08002 0.00001 -0.00001 0.00137 0.00136 3.08138 D26 -1.14810 0.00002 -0.00009 0.00173 0.00164 -1.14646 D27 1.01763 0.00003 -0.00000 0.00159 0.00159 1.01922 D28 -1.27104 0.00001 0.00001 0.00026 0.00028 -1.27076 D29 0.80081 0.00001 0.00002 0.00025 0.00027 0.80108 D30 2.96010 -0.00000 0.00011 -0.00023 -0.00013 2.95997 D31 1.13613 0.00001 -0.00035 0.00051 0.00016 1.13629 D32 -3.07521 0.00001 -0.00034 0.00050 0.00016 -3.07505 D33 -0.91592 -0.00001 -0.00026 0.00002 -0.00024 -0.91616 D34 3.12621 -0.00001 -0.00024 0.00017 -0.00007 3.12614 D35 -1.08512 -0.00001 -0.00024 0.00015 -0.00008 -1.08521 D36 1.07417 -0.00002 -0.00015 -0.00033 -0.00048 1.07369 D37 -0.23395 -0.00001 0.00018 0.00002 0.00020 -0.23375 D38 -2.31761 0.00001 0.00022 -0.00009 0.00013 -2.31748 D39 1.86061 0.00000 0.00031 -0.00010 0.00021 1.86082 D40 -0.23395 -0.00001 0.00018 0.00002 0.00020 -0.23375 D41 1.86061 0.00000 0.00031 -0.00010 0.00021 1.86082 D42 -2.31761 0.00001 0.00022 -0.00009 0.00013 -2.31748 D43 0.68025 -0.00002 -0.00052 -0.00025 -0.00076 0.67949 D44 -1.47302 0.00001 -0.00054 0.00004 -0.00051 -1.47353 D45 2.78604 -0.00000 -0.00037 -0.00034 -0.00071 2.78533 D46 -1.25699 -0.00000 -0.00083 0.00024 -0.00060 -1.25759 D47 2.87292 0.00002 -0.00086 0.00052 -0.00034 2.87258 D48 0.84880 0.00001 -0.00069 0.00014 -0.00055 0.84825 D49 2.62508 -0.00002 -0.00043 -0.00015 -0.00057 2.62450 D50 0.47180 0.00001 -0.00045 0.00013 -0.00032 0.47149 D51 -1.55232 -0.00000 -0.00028 -0.00024 -0.00053 -1.55284 D52 1.07417 -0.00002 -0.00015 -0.00033 -0.00048 1.07369 D53 3.12621 -0.00001 -0.00024 0.00017 -0.00007 3.12614 D54 -1.08512 -0.00001 -0.00024 0.00015 -0.00008 -1.08521 D55 2.96010 -0.00000 0.00011 -0.00023 -0.00013 2.95997 D56 -1.27104 0.00001 0.00001 0.00026 0.00028 -1.27076 D57 0.80081 0.00001 0.00002 0.00025 0.00027 0.80108 D58 -0.91592 -0.00001 -0.00026 0.00002 -0.00024 -0.91616 D59 1.13613 0.00001 -0.00035 0.00051 0.00016 1.13629 D60 -3.07521 0.00001 -0.00034 0.00050 0.00016 -3.07505 D61 -1.14810 0.00002 -0.00009 0.00173 0.00164 -1.14646 D62 1.01763 0.00003 -0.00000 0.00159 0.00159 1.01922 D63 3.08002 0.00001 -0.00001 0.00137 0.00136 3.08138 D64 -3.03457 0.00001 -0.00020 0.00132 0.00112 -3.03344 D65 -0.86884 0.00001 -0.00011 0.00118 0.00107 -0.86777 D66 1.19355 -0.00001 -0.00012 0.00096 0.00084 1.19439 D67 0.83572 -0.00000 0.00011 0.00110 0.00121 0.83693 D68 3.00144 -0.00000 0.00020 0.00096 0.00116 3.00260 D69 -1.21935 -0.00002 0.00019 0.00074 0.00093 -1.21842 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004078 0.001800 NO RMS Displacement 0.000905 0.001200 YES Predicted change in Energy=-3.850055D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022471 -0.077431 0.041547 2 6 0 0.074163 0.118590 1.555607 3 6 0 1.456822 0.075873 2.163761 4 1 0 1.982743 0.973053 1.811865 5 1 0 1.425551 0.112582 3.255181 6 1 0 2.022671 -0.799342 1.837669 7 6 0 -0.822038 1.201880 2.115093 8 1 0 -0.370377 2.161689 1.833078 9 1 0 -1.834373 1.169845 1.707957 10 1 0 -0.869036 1.161042 3.205637 11 17 0 -0.810782 -1.618898 2.144120 12 6 0 -1.508896 -2.077516 0.286528 13 6 0 -1.289107 -0.730853 -0.400252 14 1 0 -2.138863 -0.072314 -0.200904 15 1 0 -1.271651 -0.917893 -1.480678 16 6 0 -0.620048 -3.211137 -0.176690 17 1 0 -0.706260 -4.082133 0.476836 18 1 0 -0.973986 -3.502024 -1.174125 19 1 0 0.429673 -2.923190 -0.259036 20 6 0 -2.954236 -2.463854 0.499030 21 1 0 -3.051295 -3.378990 1.087782 22 1 0 -3.530626 -1.660793 0.963131 23 1 0 -3.377322 -2.657120 -0.495456 24 1 0 0.122520 0.913940 -0.416474 25 1 0 0.881786 -0.670538 -0.282953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527571 0.000000 3 C 2.566058 1.511100 0.000000 4 H 2.842571 2.106764 1.097887 0.000000 5 H 3.511720 2.171368 1.092485 1.770320 0.000000 6 H 2.783525 2.172290 1.092027 1.773033 1.788155 7 C 2.578648 1.513181 2.542334 2.830390 2.745547 8 H 2.894404 2.109232 2.792604 2.636377 3.073528 9 H 2.789352 2.184229 3.498070 3.823598 3.760161 10 H 3.512843 2.167701 2.769966 3.179715 2.523262 11 Cl 2.737014 2.036748 2.831018 3.825231 3.038695 12 C 2.530897 2.989903 4.117836 4.881001 4.713853 13 C 1.530484 2.530897 3.842537 4.301367 4.630652 14 H 2.174896 2.831829 4.306106 4.704431 4.968275 15 H 2.167555 3.479157 4.659836 5.000760 5.546633 16 C 3.206333 3.817049 4.538230 5.313786 5.197049 17 H 4.093673 4.406686 4.981331 5.879452 5.464381 18 H 3.768106 4.653913 5.463667 6.138787 6.200154 19 H 2.890417 3.559740 3.989908 4.677753 4.749464 20 C 3.842537 4.117836 5.355275 6.157080 5.780737 21 H 4.630652 4.713853 5.780737 6.693737 6.077075 22 H 3.997606 4.063463 5.415917 6.168853 5.741258 23 H 4.301367 4.881001 6.157080 6.872568 6.693737 24 H 1.096635 2.126975 3.023298 2.903347 3.977576 25 H 1.093389 2.157610 2.621870 2.881278 3.664334 6 7 8 9 10 6 H 0.000000 7 C 3.489158 0.000000 8 H 3.807152 1.097618 0.000000 9 H 4.332587 1.091608 1.772765 0.000000 10 H 3.751855 1.092320 1.770275 1.781853 0.000000 11 Cl 2.965475 2.820950 3.818841 3.002510 2.976287 12 C 4.063463 3.817049 4.653913 3.559740 4.406686 13 C 3.997606 3.206333 3.768106 2.890417 4.093673 14 H 4.690705 2.953208 3.500771 2.297699 3.839030 15 H 4.677397 4.198233 4.612711 3.852622 5.142530 16 C 4.105894 4.976725 5.741843 4.921329 5.533361 17 H 4.480586 5.533361 6.398244 5.511040 5.913014 18 H 5.035410 5.741843 6.440906 5.556350 6.398244 19 H 3.382979 4.921329 5.556350 5.074239 5.511040 20 C 5.415917 4.538230 5.463667 3.989908 4.981331 21 H 5.741258 5.197049 6.200154 4.749464 5.464381 22 H 5.687357 4.105894 5.035410 3.382979 4.480586 23 H 6.168853 5.313786 6.138787 4.677753 5.879452 24 H 3.409849 2.717340 2.619220 2.899677 3.763500 25 H 2.411482 3.487060 3.750601 3.837740 4.311650 11 12 13 14 15 11 Cl 0.000000 12 C 2.036748 0.000000 13 C 2.737014 1.527571 0.000000 14 H 3.107226 2.157610 1.093389 0.000000 15 H 3.720613 2.126975 1.096635 1.762067 0.000000 16 C 2.820950 1.513181 2.578648 3.487060 2.717340 17 H 2.976287 2.167701 3.512843 4.311650 3.763500 18 H 3.818841 2.109232 2.894404 3.750601 2.619220 19 H 3.002510 2.184229 2.789352 3.837740 2.899677 20 C 2.831018 1.511100 2.566058 2.621870 3.023298 21 H 3.038695 2.171368 3.511720 3.664334 3.977576 22 H 2.965475 2.172290 2.783525 2.411482 3.409849 23 H 3.825231 2.106764 2.842571 2.881278 2.903347 24 H 3.720613 3.479157 2.167555 2.476494 2.536110 25 H 3.107226 2.831829 2.174896 3.080410 2.476494 16 17 18 19 20 16 C 0.000000 17 H 1.092320 0.000000 18 H 1.097618 1.770275 0.000000 19 H 1.091608 1.781853 1.772765 0.000000 20 C 2.542334 2.769966 2.792604 3.498070 0.000000 21 H 2.745547 2.523262 3.073528 3.760161 1.092485 22 H 3.489158 3.751855 3.807152 4.332587 1.092027 23 H 2.830390 3.179715 2.636377 3.823598 1.097887 24 H 4.198233 5.142530 4.612711 3.852622 4.659836 25 H 2.953208 3.839030 3.500771 2.297699 4.306106 21 22 23 24 25 21 H 0.000000 22 H 1.788155 0.000000 23 H 1.770320 1.773033 0.000000 24 H 5.546633 4.677397 5.000760 0.000000 25 H 4.968275 4.690705 4.704431 1.762067 0.000000 Stoichiometry C8H16Cl(1+) Framework group C2[C2(Cl),X(C8H16)] Deg. of freedom 35 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349140 0.680953 -1.387295 2 6 0 -0.000000 1.494951 -0.142714 3 6 0 1.071769 2.453783 0.321370 4 1 0 1.139458 3.241864 -0.440013 5 1 0 0.814098 2.927448 1.271512 6 1 0 2.048720 1.972120 0.399414 7 6 0 -1.405227 2.053603 -0.088274 8 1 0 -1.445087 2.878027 -0.811807 9 1 0 -2.165927 1.321262 -0.365078 10 1 0 -1.637501 2.461610 0.898003 11 17 0 0.000000 0.000000 1.240565 12 6 0 0.000000 -1.494951 -0.142714 13 6 0 -0.349140 -0.680953 -1.387295 14 1 0 -1.433793 -0.562556 -1.458068 15 1 0 -0.030612 -1.267685 -2.257291 16 6 0 1.405227 -2.053603 -0.088274 17 1 0 1.637501 -2.461610 0.898003 18 1 0 1.445087 -2.878027 -0.811807 19 1 0 2.165927 -1.321262 -0.365078 20 6 0 -1.071769 -2.453783 0.321370 21 1 0 -0.814098 -2.927448 1.271512 22 1 0 -2.048720 -1.972120 0.399414 23 1 0 -1.139458 -3.241864 -0.440013 24 1 0 0.030612 1.267685 -2.257291 25 1 0 1.433793 0.562556 -1.458068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1223718 0.9975833 0.9762069 Standard basis: 6-31G(d) (6D, 7F) There are 87 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted cartesian basis functions of B symmetry. There are 87 symmetry adapted basis functions of A symmetry. There are 84 symmetry adapted basis functions of B symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 595.8666109528 Hartrees. NAtoms= 25 NActive= 25 NUniq= 13 SFac= 3.70D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 25. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 171 RedAO= T EigKep= 3.57D-03 NBF= 87 84 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 87 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/556345/Gau-11231.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000028 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=162249844. 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. Inv3: Mode=1 IEnd= 8619075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1692. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1272 465. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1692. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1114 500. Error on total polarization charges = 0.00828 SCF Done: E(RB3LYP) = -774.500381368 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0060 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047719 0.000018440 0.000016482 2 6 0.000007836 -0.000039673 -0.000021558 3 6 -0.000008338 -0.000004109 0.000012976 4 1 0.000003954 0.000005467 0.000000995 5 1 0.000003461 0.000004016 -0.000006703 6 1 -0.000002413 0.000001802 -0.000004487 7 6 -0.000004631 0.000024930 0.000013140 8 1 -0.000003305 0.000000386 0.000001109 9 1 0.000003455 -0.000003737 -0.000002439 10 1 0.000001029 -0.000003785 -0.000003658 11 17 0.000001163 0.000007959 -0.000015223 12 6 -0.000007667 0.000040829 0.000019347 13 6 -0.000048101 -0.000021053 -0.000011484 14 1 0.000007725 -0.000002886 0.000003607 15 1 0.000006009 -0.000002164 0.000004359 16 6 0.000004576 -0.000025306 -0.000012421 17 1 -0.000000819 0.000005222 0.000000910 18 1 0.000003166 -0.000001334 0.000000704 19 1 -0.000003365 0.000004350 0.000001268 20 6 0.000006456 -0.000008774 0.000011667 21 1 -0.000002379 0.000003396 -0.000007474 22 1 0.000003039 0.000002485 -0.000003713 23 1 -0.000003695 -0.000003698 -0.000004381 24 1 -0.000006610 -0.000001949 0.000003508 25 1 -0.000008266 -0.000000814 0.000003469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048101 RMS 0.000013236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033755 RMS 0.000005159 Search for a local minimum. Step number 8 out of a maximum of 150 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 3 4 5 6 7 8 DE= -4.17D-07 DEPred=-3.85D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 7.27D-03 DXMaxT set to 1.13D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00315 0.00323 0.00334 0.00354 0.00363 Eigenvalues --- 0.00553 0.02039 0.02735 0.03237 0.03447 Eigenvalues --- 0.04781 0.04930 0.04978 0.05197 0.05226 Eigenvalues --- 0.05270 0.05295 0.05861 0.05948 0.05988 Eigenvalues --- 0.05996 0.06927 0.07385 0.08112 0.08345 Eigenvalues --- 0.08983 0.09442 0.09943 0.11256 0.13154 Eigenvalues --- 0.14203 0.15870 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16011 Eigenvalues --- 0.16104 0.16205 0.16878 0.18022 0.18632 Eigenvalues --- 0.24932 0.26059 0.28519 0.29153 0.29180 Eigenvalues --- 0.29258 0.29317 0.30194 0.32038 0.32074 Eigenvalues --- 0.32127 0.32167 0.32192 0.32200 0.32229 Eigenvalues --- 0.32238 0.32249 0.32250 0.32256 0.32257 Eigenvalues --- 0.32306 0.32392 0.32903 0.37779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-3.04846139D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08413 -0.07765 -0.01034 0.00097 0.00288 Iteration 1 RMS(Cart)= 0.00008753 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 8.25D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88669 -0.00001 0.00004 -0.00007 -0.00003 2.88666 R2 2.89220 0.00003 0.00004 0.00011 0.00015 2.89235 R3 2.07234 -0.00000 -0.00002 -0.00000 -0.00002 2.07232 R4 2.06621 -0.00001 -0.00003 0.00000 -0.00003 2.06618 R5 2.85556 -0.00000 0.00001 -0.00001 0.00000 2.85557 R6 2.85950 0.00002 0.00005 0.00005 0.00010 2.85959 R7 3.84890 -0.00001 -0.00031 0.00004 -0.00027 3.84863 R8 2.07471 0.00001 -0.00002 0.00003 0.00001 2.07472 R9 2.06450 -0.00001 -0.00001 -0.00001 -0.00002 2.06448 R10 2.06363 -0.00000 -0.00001 0.00000 -0.00000 2.06363 R11 2.07420 -0.00000 -0.00002 0.00000 -0.00001 2.07419 R12 2.06284 -0.00000 -0.00001 0.00001 -0.00000 2.06284 R13 2.06419 -0.00000 -0.00001 -0.00000 -0.00001 2.06418 R14 3.84890 -0.00001 -0.00031 0.00004 -0.00027 3.84863 R15 2.88669 -0.00001 0.00004 -0.00007 -0.00003 2.88666 R16 2.85950 0.00002 0.00005 0.00005 0.00010 2.85959 R17 2.85556 -0.00000 0.00001 -0.00001 0.00000 2.85557 R18 2.06621 -0.00001 -0.00003 0.00000 -0.00003 2.06618 R19 2.07234 -0.00000 -0.00002 -0.00000 -0.00002 2.07232 R20 2.06419 -0.00000 -0.00001 -0.00000 -0.00001 2.06418 R21 2.07420 -0.00000 -0.00002 0.00000 -0.00001 2.07419 R22 2.06284 -0.00000 -0.00001 0.00001 -0.00000 2.06284 R23 2.06450 -0.00001 -0.00001 -0.00001 -0.00002 2.06448 R24 2.06363 -0.00000 -0.00001 0.00000 -0.00000 2.06363 R25 2.07471 0.00001 -0.00002 0.00003 0.00001 2.07472 A1 1.94969 -0.00000 -0.00007 0.00002 -0.00005 1.94964 A2 1.87012 0.00000 -0.00001 0.00001 -0.00000 1.87012 A3 1.91471 0.00000 0.00003 -0.00000 0.00002 1.91473 A4 1.92152 -0.00000 0.00001 -0.00004 -0.00003 1.92149 A5 1.93504 -0.00000 -0.00000 -0.00001 -0.00002 1.93502 A6 1.86996 0.00000 0.00005 0.00004 0.00008 1.87004 A7 2.01112 0.00000 -0.00003 0.00003 0.00000 2.01112 A8 2.02450 0.00000 -0.00005 0.00001 -0.00004 2.02446 A9 1.73374 -0.00000 0.00007 -0.00002 0.00005 1.73379 A10 1.99693 -0.00000 -0.00001 -0.00005 -0.00005 1.99688 A11 1.83087 0.00000 0.00004 0.00004 0.00008 1.83095 A12 1.81991 -0.00000 0.00000 -0.00000 -0.00000 1.81991 A13 1.86107 0.00000 -0.00004 0.00004 -0.00000 1.86107 A14 1.95511 0.00001 0.00001 0.00003 0.00004 1.95515 A15 1.95692 -0.00001 -0.00001 -0.00003 -0.00004 1.95688 A16 1.88227 -0.00000 0.00003 -0.00006 -0.00003 1.88224 A17 1.88706 0.00000 0.00000 -0.00001 -0.00000 1.88705 A18 1.91780 0.00000 0.00001 0.00002 0.00003 1.91783 A19 1.86221 0.00001 -0.00001 0.00009 0.00007 1.86229 A20 1.97180 -0.00001 -0.00001 -0.00007 -0.00008 1.97172 A21 1.94750 -0.00000 -0.00001 -0.00002 -0.00004 1.94746 A22 1.88751 0.00000 0.00000 0.00001 0.00001 1.88752 A23 1.88274 0.00000 0.00005 0.00000 0.00005 1.88279 A24 1.90855 0.00000 -0.00002 0.00001 -0.00001 1.90854 A25 1.64836 0.00001 0.00004 0.00001 0.00006 1.64841 A26 1.73374 -0.00000 0.00007 -0.00002 0.00005 1.73379 A27 1.81991 -0.00000 0.00000 -0.00000 -0.00000 1.81991 A28 1.83087 0.00000 0.00004 0.00004 0.00008 1.83095 A29 2.02450 0.00000 -0.00005 0.00001 -0.00004 2.02446 A30 2.01112 0.00000 -0.00003 0.00003 0.00000 2.01112 A31 1.99693 -0.00000 -0.00001 -0.00005 -0.00005 1.99688 A32 1.94969 -0.00000 -0.00007 0.00002 -0.00005 1.94964 A33 1.93504 -0.00000 -0.00000 -0.00001 -0.00002 1.93502 A34 1.92152 -0.00000 0.00001 -0.00004 -0.00003 1.92149 A35 1.91471 0.00000 0.00003 -0.00000 0.00002 1.91473 A36 1.87012 0.00000 -0.00001 0.00001 -0.00000 1.87012 A37 1.86996 0.00000 0.00005 0.00004 0.00008 1.87004 A38 1.94750 -0.00000 -0.00001 -0.00002 -0.00004 1.94746 A39 1.86221 0.00001 -0.00001 0.00009 0.00007 1.86229 A40 1.97180 -0.00001 -0.00001 -0.00007 -0.00008 1.97172 A41 1.88274 0.00000 0.00005 0.00000 0.00005 1.88279 A42 1.90855 0.00000 -0.00002 0.00001 -0.00001 1.90854 A43 1.88751 0.00000 0.00000 0.00001 0.00001 1.88752 A44 1.95511 0.00001 0.00001 0.00003 0.00004 1.95515 A45 1.95692 -0.00001 -0.00001 -0.00003 -0.00004 1.95688 A46 1.86107 0.00000 -0.00004 0.00004 -0.00000 1.86107 A47 1.91780 0.00000 0.00001 0.00002 0.00003 1.91783 A48 1.88227 -0.00000 0.00003 -0.00006 -0.00003 1.88224 A49 1.88706 0.00000 0.00000 -0.00001 -0.00000 1.88705 D1 2.62450 0.00000 0.00004 0.00003 0.00007 2.62457 D2 -1.25759 -0.00000 -0.00006 -0.00001 -0.00006 -1.25765 D3 0.67949 -0.00000 -0.00003 -0.00002 -0.00005 0.67944 D4 -1.55284 0.00000 0.00001 -0.00001 0.00001 -1.55284 D5 0.84825 -0.00000 -0.00009 -0.00004 -0.00013 0.84812 D6 2.78533 -0.00000 -0.00006 -0.00005 -0.00012 2.78521 D7 0.47149 0.00000 0.00007 0.00004 0.00011 0.47160 D8 2.87258 0.00000 -0.00002 0.00000 -0.00002 2.87256 D9 -1.47353 -0.00000 0.00000 -0.00001 -0.00001 -1.47354 D10 -1.00266 -0.00000 0.00012 -0.00001 0.00012 -1.00254 D11 1.13880 -0.00000 0.00010 -0.00001 0.00010 1.13889 D12 -3.07824 0.00000 0.00017 0.00000 0.00017 -3.07807 D13 -3.07824 0.00000 0.00017 0.00000 0.00017 -3.07807 D14 -0.93678 0.00000 0.00015 -0.00000 0.00015 -0.93663 D15 1.12937 0.00000 0.00021 0.00001 0.00022 1.12959 D16 1.13880 -0.00000 0.00010 -0.00001 0.00010 1.13889 D17 -3.00293 -0.00000 0.00009 -0.00001 0.00007 -3.00286 D18 -0.93678 0.00000 0.00015 -0.00000 0.00015 -0.93663 D19 1.19439 0.00000 0.00005 -0.00000 0.00004 1.19443 D20 -3.03344 -0.00000 0.00007 -0.00003 0.00003 -3.03341 D21 -0.86777 0.00000 0.00008 -0.00000 0.00007 -0.86770 D22 -1.21842 -0.00000 0.00016 0.00001 0.00017 -1.21826 D23 0.83693 -0.00000 0.00018 -0.00002 0.00016 0.83708 D24 3.00260 0.00000 0.00019 0.00001 0.00020 3.00280 D25 3.08138 0.00000 0.00014 0.00001 0.00015 3.08153 D26 -1.14646 0.00000 0.00016 -0.00002 0.00014 -1.14632 D27 1.01922 0.00000 0.00017 0.00001 0.00018 1.01940 D28 -1.27076 0.00000 0.00003 -0.00001 0.00002 -1.27074 D29 0.80108 0.00000 0.00002 0.00002 0.00003 0.80111 D30 2.95997 -0.00000 -0.00002 -0.00005 -0.00006 2.95991 D31 1.13629 -0.00000 -0.00008 -0.00001 -0.00009 1.13620 D32 -3.07505 0.00000 -0.00009 0.00001 -0.00007 -3.07512 D33 -0.91616 -0.00000 -0.00012 -0.00005 -0.00017 -0.91633 D34 3.12614 0.00000 -0.00004 0.00001 -0.00002 3.12611 D35 -1.08521 0.00000 -0.00004 0.00003 -0.00001 -1.08521 D36 1.07369 -0.00000 -0.00008 -0.00003 -0.00011 1.07358 D37 -0.23375 -0.00000 -0.00000 -0.00000 -0.00000 -0.23375 D38 -2.31748 -0.00001 -0.00001 -0.00004 -0.00005 -2.31753 D39 1.86082 -0.00000 -0.00003 -0.00000 -0.00003 1.86079 D40 -0.23375 -0.00000 -0.00000 -0.00000 -0.00000 -0.23375 D41 1.86082 -0.00000 -0.00003 -0.00000 -0.00003 1.86079 D42 -2.31748 -0.00001 -0.00001 -0.00004 -0.00005 -2.31753 D43 0.67949 -0.00000 -0.00003 -0.00002 -0.00005 0.67944 D44 -1.47353 -0.00000 0.00000 -0.00001 -0.00001 -1.47354 D45 2.78533 -0.00000 -0.00006 -0.00005 -0.00012 2.78521 D46 -1.25759 -0.00000 -0.00006 -0.00001 -0.00006 -1.25765 D47 2.87258 0.00000 -0.00002 0.00000 -0.00002 2.87256 D48 0.84825 -0.00000 -0.00009 -0.00004 -0.00013 0.84812 D49 2.62450 0.00000 0.00004 0.00003 0.00007 2.62457 D50 0.47149 0.00000 0.00007 0.00004 0.00011 0.47160 D51 -1.55284 0.00000 0.00001 -0.00001 0.00001 -1.55284 D52 1.07369 -0.00000 -0.00008 -0.00003 -0.00011 1.07358 D53 3.12614 0.00000 -0.00004 0.00001 -0.00002 3.12611 D54 -1.08521 0.00000 -0.00004 0.00003 -0.00001 -1.08521 D55 2.95997 -0.00000 -0.00002 -0.00005 -0.00006 2.95991 D56 -1.27076 0.00000 0.00003 -0.00001 0.00002 -1.27074 D57 0.80108 0.00000 0.00002 0.00002 0.00003 0.80111 D58 -0.91616 -0.00000 -0.00012 -0.00005 -0.00017 -0.91633 D59 1.13629 -0.00000 -0.00008 -0.00001 -0.00009 1.13620 D60 -3.07505 0.00000 -0.00009 0.00001 -0.00007 -3.07512 D61 -1.14646 0.00000 0.00016 -0.00002 0.00014 -1.14632 D62 1.01922 0.00000 0.00017 0.00001 0.00018 1.01940 D63 3.08138 0.00000 0.00014 0.00001 0.00015 3.08153 D64 -3.03344 -0.00000 0.00007 -0.00003 0.00003 -3.03341 D65 -0.86777 0.00000 0.00008 -0.00000 0.00007 -0.86770 D66 1.19439 0.00000 0.00005 -0.00000 0.00004 1.19443 D67 0.83693 -0.00000 0.00018 -0.00002 0.00016 0.83708 D68 3.00260 0.00000 0.00019 0.00001 0.00020 3.00280 D69 -1.21842 -0.00000 0.00016 0.00001 0.00017 -1.21826 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000284 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-1.523069D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5276 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5305 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0966 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5111 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5132 -DE/DX = 0.0 ! ! R7 R(2,11) 2.0367 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0979 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0925 -DE/DX = 0.0 ! ! R10 R(3,6) 1.092 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0976 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0923 -DE/DX = 0.0 ! ! R14 R(11,12) 2.0367 -DE/DX = 0.0 ! ! R15 R(12,13) 1.5276 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5132 -DE/DX = 0.0 ! ! R17 R(12,20) 1.5111 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0934 -DE/DX = 0.0 ! ! R19 R(13,15) 1.0966 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0923 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0976 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0916 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0925 -DE/DX = 0.0 ! ! R24 R(20,22) 1.092 -DE/DX = 0.0 ! ! R25 R(20,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.7093 -DE/DX = 0.0 ! ! A2 A(2,1,24) 107.15 -DE/DX = 0.0 ! ! A3 A(2,1,25) 109.7047 -DE/DX = 0.0 ! ! A4 A(13,1,24) 110.0949 -DE/DX = 0.0 ! ! A5 A(13,1,25) 110.8698 -DE/DX = 0.0 ! ! A6 A(24,1,25) 107.1409 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2288 -DE/DX = 0.0 ! ! A8 A(1,2,7) 115.9952 -DE/DX = 0.0 ! ! A9 A(1,2,11) 99.3358 -DE/DX = 0.0 ! ! A10 A(3,2,7) 114.4157 -DE/DX = 0.0 ! ! A11 A(3,2,11) 104.9013 -DE/DX = 0.0 ! ! A12 A(7,2,11) 104.2733 -DE/DX = 0.0 ! ! A13 A(2,3,4) 106.6316 -DE/DX = 0.0 ! ! A14 A(2,3,5) 112.0197 -DE/DX = 0.0 ! ! A15 A(2,3,6) 112.1232 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.8461 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.1204 -DE/DX = 0.0 ! ! A18 A(5,3,6) 109.8819 -DE/DX = 0.0 ! ! A19 A(2,7,8) 106.6969 -DE/DX = 0.0 ! ! A20 A(2,7,9) 112.9757 -DE/DX = 0.0 ! ! A21 A(2,7,10) 111.5836 -DE/DX = 0.0 ! ! A22 A(8,7,9) 108.1463 -DE/DX = 0.0 ! ! A23 A(8,7,10) 107.8733 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.3516 -DE/DX = 0.0 ! ! A25 A(2,11,12) 94.4438 -DE/DX = 0.0 ! ! A26 A(11,12,13) 99.3358 -DE/DX = 0.0 ! ! A27 A(11,12,16) 104.2733 -DE/DX = 0.0 ! ! A28 A(11,12,20) 104.9013 -DE/DX = 0.0 ! ! A29 A(13,12,16) 115.9952 -DE/DX = 0.0 ! ! A30 A(13,12,20) 115.2288 -DE/DX = 0.0 ! ! A31 A(16,12,20) 114.4157 -DE/DX = 0.0 ! ! A32 A(1,13,12) 111.7093 -DE/DX = 0.0 ! ! A33 A(1,13,14) 110.8698 -DE/DX = 0.0 ! ! A34 A(1,13,15) 110.0949 -DE/DX = 0.0 ! ! A35 A(12,13,14) 109.7047 -DE/DX = 0.0 ! ! A36 A(12,13,15) 107.15 -DE/DX = 0.0 ! ! A37 A(14,13,15) 107.1409 -DE/DX = 0.0 ! ! A38 A(12,16,17) 111.5836 -DE/DX = 0.0 ! ! A39 A(12,16,18) 106.6969 -DE/DX = 0.0 ! ! A40 A(12,16,19) 112.9757 -DE/DX = 0.0 ! ! A41 A(17,16,18) 107.8733 -DE/DX = 0.0 ! ! A42 A(17,16,19) 109.3516 -DE/DX = 0.0 ! ! A43 A(18,16,19) 108.1463 -DE/DX = 0.0 ! ! A44 A(12,20,21) 112.0197 -DE/DX = 0.0 ! ! A45 A(12,20,22) 112.1232 -DE/DX = 0.0 ! ! A46 A(12,20,23) 106.6316 -DE/DX = 0.0 ! ! A47 A(21,20,22) 109.8819 -DE/DX = 0.0 ! ! A48 A(21,20,23) 107.8461 -DE/DX = 0.0 ! ! A49 A(22,20,23) 108.1204 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 150.373 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -72.0546 -DE/DX = 0.0 ! ! D3 D(13,1,2,11) 38.9318 -DE/DX = 0.0 ! ! D4 D(24,1,2,3) -88.9714 -DE/DX = 0.0 ! ! D5 D(24,1,2,7) 48.6011 -DE/DX = 0.0 ! ! D6 D(24,1,2,11) 159.5874 -DE/DX = 0.0 ! ! D7 D(25,1,2,3) 27.0141 -DE/DX = 0.0 ! ! D8 D(25,1,2,7) 164.5866 -DE/DX = 0.0 ! ! D9 D(25,1,2,11) -84.4271 -DE/DX = 0.0 ! ! D10 D(2,1,13,12) -57.4481 -DE/DX = 0.0 ! ! D11 D(2,1,13,14) 65.2482 -DE/DX = 0.0 ! ! D12 D(2,1,13,15) -176.37 -DE/DX = 0.0 ! ! D13 D(24,1,13,12) -176.37 -DE/DX = 0.0 ! ! D14 D(24,1,13,14) -53.6737 -DE/DX = 0.0 ! ! D15 D(24,1,13,15) 64.7081 -DE/DX = 0.0 ! ! D16 D(25,1,13,12) 65.2482 -DE/DX = 0.0 ! ! D17 D(25,1,13,14) -172.0555 -DE/DX = 0.0 ! ! D18 D(25,1,13,15) -53.6737 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 68.4335 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) -173.8035 -DE/DX = 0.0 ! ! D21 D(1,2,3,6) -49.7195 -DE/DX = 0.0 ! ! D22 D(7,2,3,4) -69.8106 -DE/DX = 0.0 ! ! D23 D(7,2,3,5) 47.9525 -DE/DX = 0.0 ! ! D24 D(7,2,3,6) 172.0365 -DE/DX = 0.0 ! ! D25 D(11,2,3,4) 176.5499 -DE/DX = 0.0 ! ! D26 D(11,2,3,5) -65.6871 -DE/DX = 0.0 ! ! D27 D(11,2,3,6) 58.3969 -DE/DX = 0.0 ! ! D28 D(1,2,7,8) -72.8093 -DE/DX = 0.0 ! ! D29 D(1,2,7,9) 45.8985 -DE/DX = 0.0 ! ! D30 D(1,2,7,10) 169.594 -DE/DX = 0.0 ! ! D31 D(3,2,7,8) 65.1048 -DE/DX = 0.0 ! ! D32 D(3,2,7,9) -176.1874 -DE/DX = 0.0 ! ! D33 D(3,2,7,10) -52.4919 -DE/DX = 0.0 ! ! D34 D(11,2,7,8) 179.1145 -DE/DX = 0.0 ! ! D35 D(11,2,7,9) -62.1777 -DE/DX = 0.0 ! ! D36 D(11,2,7,10) 61.5178 -DE/DX = 0.0 ! ! D37 D(1,2,11,12) -13.3929 -DE/DX = 0.0 ! ! D38 D(3,2,11,12) -132.7817 -DE/DX = 0.0 ! ! D39 D(7,2,11,12) 106.6171 -DE/DX = 0.0 ! ! D40 D(2,11,12,13) -13.3929 -DE/DX = 0.0 ! ! D41 D(2,11,12,16) 106.6171 -DE/DX = 0.0 ! ! D42 D(2,11,12,20) -132.7817 -DE/DX = 0.0 ! ! D43 D(11,12,13,1) 38.9318 -DE/DX = 0.0 ! ! D44 D(11,12,13,14) -84.4271 -DE/DX = 0.0 ! ! D45 D(11,12,13,15) 159.5874 -DE/DX = 0.0 ! ! D46 D(16,12,13,1) -72.0546 -DE/DX = 0.0 ! ! D47 D(16,12,13,14) 164.5866 -DE/DX = 0.0 ! ! D48 D(16,12,13,15) 48.6011 -DE/DX = 0.0 ! ! D49 D(20,12,13,1) 150.373 -DE/DX = 0.0 ! ! D50 D(20,12,13,14) 27.0141 -DE/DX = 0.0 ! ! D51 D(20,12,13,15) -88.9714 -DE/DX = 0.0 ! ! D52 D(11,12,16,17) 61.5178 -DE/DX = 0.0 ! ! D53 D(11,12,16,18) 179.1145 -DE/DX = 0.0 ! ! D54 D(11,12,16,19) -62.1777 -DE/DX = 0.0 ! ! D55 D(13,12,16,17) 169.594 -DE/DX = 0.0 ! ! D56 D(13,12,16,18) -72.8093 -DE/DX = 0.0 ! ! D57 D(13,12,16,19) 45.8985 -DE/DX = 0.0 ! ! D58 D(20,12,16,17) -52.4919 -DE/DX = 0.0 ! ! D59 D(20,12,16,18) 65.1048 -DE/DX = 0.0 ! ! D60 D(20,12,16,19) -176.1874 -DE/DX = 0.0 ! ! D61 D(11,12,20,21) -65.6871 -DE/DX = 0.0 ! ! D62 D(11,12,20,22) 58.3969 -DE/DX = 0.0 ! ! D63 D(11,12,20,23) 176.5499 -DE/DX = 0.0 ! ! D64 D(13,12,20,21) -173.8035 -DE/DX = 0.0 ! ! D65 D(13,12,20,22) -49.7195 -DE/DX = 0.0 ! ! D66 D(13,12,20,23) 68.4335 -DE/DX = 0.0 ! ! D67 D(16,12,20,21) 47.9525 -DE/DX = 0.0 ! ! D68 D(16,12,20,22) 172.0365 -DE/DX = 0.0 ! ! D69 D(16,12,20,23) -69.8106 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022471 -0.077431 0.041547 2 6 0 0.074163 0.118590 1.555607 3 6 0 1.456822 0.075873 2.163761 4 1 0 1.982743 0.973053 1.811865 5 1 0 1.425551 0.112582 3.255181 6 1 0 2.022671 -0.799342 1.837669 7 6 0 -0.822038 1.201880 2.115093 8 1 0 -0.370377 2.161689 1.833078 9 1 0 -1.834373 1.169845 1.707957 10 1 0 -0.869036 1.161042 3.205637 11 17 0 -0.810782 -1.618898 2.144120 12 6 0 -1.508896 -2.077516 0.286528 13 6 0 -1.289107 -0.730853 -0.400252 14 1 0 -2.138863 -0.072314 -0.200904 15 1 0 -1.271651 -0.917893 -1.480678 16 6 0 -0.620048 -3.211137 -0.176690 17 1 0 -0.706260 -4.082133 0.476836 18 1 0 -0.973986 -3.502024 -1.174125 19 1 0 0.429673 -2.923190 -0.259036 20 6 0 -2.954236 -2.463854 0.499030 21 1 0 -3.051295 -3.378990 1.087782 22 1 0 -3.530626 -1.660793 0.963131 23 1 0 -3.377322 -2.657120 -0.495456 24 1 0 0.122520 0.913940 -0.416474 25 1 0 0.881786 -0.670538 -0.282953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527571 0.000000 3 C 2.566058 1.511100 0.000000 4 H 2.842571 2.106764 1.097887 0.000000 5 H 3.511720 2.171368 1.092485 1.770320 0.000000 6 H 2.783525 2.172290 1.092027 1.773033 1.788155 7 C 2.578648 1.513181 2.542334 2.830390 2.745547 8 H 2.894404 2.109232 2.792604 2.636377 3.073528 9 H 2.789352 2.184229 3.498070 3.823598 3.760161 10 H 3.512843 2.167701 2.769966 3.179715 2.523262 11 Cl 2.737014 2.036748 2.831018 3.825231 3.038695 12 C 2.530897 2.989903 4.117836 4.881001 4.713853 13 C 1.530484 2.530897 3.842537 4.301367 4.630652 14 H 2.174896 2.831829 4.306106 4.704431 4.968275 15 H 2.167555 3.479157 4.659836 5.000760 5.546633 16 C 3.206333 3.817049 4.538230 5.313786 5.197049 17 H 4.093673 4.406686 4.981331 5.879452 5.464381 18 H 3.768106 4.653913 5.463667 6.138787 6.200154 19 H 2.890417 3.559740 3.989908 4.677753 4.749464 20 C 3.842537 4.117836 5.355275 6.157080 5.780737 21 H 4.630652 4.713853 5.780737 6.693737 6.077075 22 H 3.997606 4.063463 5.415917 6.168853 5.741258 23 H 4.301367 4.881001 6.157080 6.872568 6.693737 24 H 1.096635 2.126975 3.023298 2.903347 3.977576 25 H 1.093389 2.157610 2.621870 2.881278 3.664334 6 7 8 9 10 6 H 0.000000 7 C 3.489158 0.000000 8 H 3.807152 1.097618 0.000000 9 H 4.332587 1.091608 1.772765 0.000000 10 H 3.751855 1.092320 1.770275 1.781853 0.000000 11 Cl 2.965475 2.820950 3.818841 3.002510 2.976287 12 C 4.063463 3.817049 4.653913 3.559740 4.406686 13 C 3.997606 3.206333 3.768106 2.890417 4.093673 14 H 4.690705 2.953208 3.500771 2.297699 3.839030 15 H 4.677397 4.198233 4.612711 3.852622 5.142530 16 C 4.105894 4.976725 5.741843 4.921329 5.533361 17 H 4.480586 5.533361 6.398244 5.511040 5.913014 18 H 5.035410 5.741843 6.440906 5.556350 6.398244 19 H 3.382979 4.921329 5.556350 5.074239 5.511040 20 C 5.415917 4.538230 5.463667 3.989908 4.981331 21 H 5.741258 5.197049 6.200154 4.749464 5.464381 22 H 5.687357 4.105894 5.035410 3.382979 4.480586 23 H 6.168853 5.313786 6.138787 4.677753 5.879452 24 H 3.409849 2.717340 2.619220 2.899677 3.763500 25 H 2.411482 3.487060 3.750601 3.837740 4.311650 11 12 13 14 15 11 Cl 0.000000 12 C 2.036748 0.000000 13 C 2.737014 1.527571 0.000000 14 H 3.107226 2.157610 1.093389 0.000000 15 H 3.720613 2.126975 1.096635 1.762067 0.000000 16 C 2.820950 1.513181 2.578648 3.487060 2.717340 17 H 2.976287 2.167701 3.512843 4.311650 3.763500 18 H 3.818841 2.109232 2.894404 3.750601 2.619220 19 H 3.002510 2.184229 2.789352 3.837740 2.899677 20 C 2.831018 1.511100 2.566058 2.621870 3.023298 21 H 3.038695 2.171368 3.511720 3.664334 3.977576 22 H 2.965475 2.172290 2.783525 2.411482 3.409849 23 H 3.825231 2.106764 2.842571 2.881278 2.903347 24 H 3.720613 3.479157 2.167555 2.476494 2.536110 25 H 3.107226 2.831829 2.174896 3.080410 2.476494 16 17 18 19 20 16 C 0.000000 17 H 1.092320 0.000000 18 H 1.097618 1.770275 0.000000 19 H 1.091608 1.781853 1.772765 0.000000 20 C 2.542334 2.769966 2.792604 3.498070 0.000000 21 H 2.745547 2.523262 3.073528 3.760161 1.092485 22 H 3.489158 3.751855 3.807152 4.332587 1.092027 23 H 2.830390 3.179715 2.636377 3.823598 1.097887 24 H 4.198233 5.142530 4.612711 3.852622 4.659836 25 H 2.953208 3.839030 3.500771 2.297699 4.306106 21 22 23 24 25 21 H 0.000000 22 H 1.788155 0.000000 23 H 1.770320 1.773033 0.000000 24 H 5.546633 4.677397 5.000760 0.000000 25 H 4.968275 4.690705 4.704431 1.762067 0.000000 Stoichiometry C8H16Cl(1+) Framework group C2[C2(Cl),X(C8H16)] Deg. of freedom 35 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349140 0.680953 -1.387295 2 6 0 -0.000000 1.494951 -0.142714 3 6 0 1.071769 2.453783 0.321370 4 1 0 1.139458 3.241864 -0.440013 5 1 0 0.814098 2.927448 1.271512 6 1 0 2.048720 1.972120 0.399414 7 6 0 -1.405227 2.053603 -0.088274 8 1 0 -1.445087 2.878027 -0.811807 9 1 0 -2.165927 1.321262 -0.365078 10 1 0 -1.637501 2.461610 0.898003 11 17 0 0.000000 0.000000 1.240565 12 6 0 0.000000 -1.494951 -0.142714 13 6 0 -0.349140 -0.680953 -1.387295 14 1 0 -1.433793 -0.562556 -1.458068 15 1 0 -0.030612 -1.267685 -2.257291 16 6 0 1.405227 -2.053603 -0.088274 17 1 0 1.637501 -2.461610 0.898003 18 1 0 1.445087 -2.878027 -0.811807 19 1 0 2.165927 -1.321262 -0.365078 20 6 0 -1.071769 -2.453783 0.321370 21 1 0 -0.814098 -2.927448 1.271512 22 1 0 -2.048720 -1.972120 0.399414 23 1 0 -1.139458 -3.241864 -0.440013 24 1 0 0.030612 1.267685 -2.257291 25 1 0 1.433793 0.562556 -1.458068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1223718 0.9975833 0.9762069 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.60258 -10.31078 -10.31078 -10.22720 -10.22698 Alpha occ. eigenvalues -- -10.20953 -10.20953 -10.20935 -10.20935 -9.51952 Alpha occ. eigenvalues -- -7.28005 -7.27809 -7.27232 -0.92918 -0.84959 Alpha occ. eigenvalues -- -0.82813 -0.76840 -0.72907 -0.72502 -0.67958 Alpha occ. eigenvalues -- -0.58764 -0.57528 -0.51734 -0.50904 -0.48213 Alpha occ. eigenvalues -- -0.47969 -0.46184 -0.46071 -0.42937 -0.42812 Alpha occ. eigenvalues -- -0.41710 -0.41010 -0.39685 -0.39289 -0.37989 Alpha occ. eigenvalues -- -0.37600 -0.37372 -0.37217 -0.36686 -0.34867 Alpha virt. eigenvalues -- -0.08314 -0.05737 0.05657 0.09060 0.09255 Alpha virt. eigenvalues -- 0.11956 0.12194 0.12918 0.13139 0.13977 Alpha virt. eigenvalues -- 0.14660 0.15102 0.15539 0.16251 0.16810 Alpha virt. eigenvalues -- 0.18043 0.18621 0.19418 0.19827 0.20786 Alpha virt. eigenvalues -- 0.21313 0.22570 0.24299 0.24576 0.26262 Alpha virt. eigenvalues -- 0.35702 0.40221 0.41179 0.43191 0.45808 Alpha virt. eigenvalues -- 0.45997 0.47042 0.48219 0.48962 0.51386 Alpha virt. eigenvalues -- 0.52629 0.52966 0.57374 0.64772 0.65145 Alpha virt. eigenvalues -- 0.65510 0.68468 0.68547 0.69003 0.69558 Alpha virt. eigenvalues -- 0.72247 0.72341 0.76466 0.77266 0.79153 Alpha virt. eigenvalues -- 0.80079 0.81576 0.81959 0.84488 0.85258 Alpha virt. eigenvalues -- 0.86008 0.87083 0.88222 0.88512 0.89278 Alpha virt. eigenvalues -- 0.90259 0.90470 0.92431 0.92656 0.94098 Alpha virt. eigenvalues -- 0.94671 0.95765 0.96897 0.98186 0.98569 Alpha virt. eigenvalues -- 0.99578 1.02436 1.07280 1.11064 1.15137 Alpha virt. eigenvalues -- 1.16411 1.32361 1.34981 1.38540 1.39471 Alpha virt. eigenvalues -- 1.42549 1.44470 1.53804 1.60397 1.60579 Alpha virt. eigenvalues -- 1.63857 1.73359 1.74798 1.79518 1.80865 Alpha virt. eigenvalues -- 1.83372 1.83803 1.86028 1.89277 1.90527 Alpha virt. eigenvalues -- 1.94963 1.96437 1.99872 2.02545 2.04600 Alpha virt. eigenvalues -- 2.05809 2.06151 2.09365 2.15213 2.16660 Alpha virt. eigenvalues -- 2.20541 2.21220 2.22559 2.23324 2.27466 Alpha virt. eigenvalues -- 2.35483 2.36161 2.41353 2.45460 2.46655 Alpha virt. eigenvalues -- 2.46664 2.51880 2.59318 2.65933 2.69421 Alpha virt. eigenvalues -- 2.71853 2.76143 4.07816 4.12251 4.24110 Alpha virt. eigenvalues -- 4.25619 4.25984 4.29190 4.43563 4.55848 Alpha virt. eigenvalues -- 4.57365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.126291 0.340330 -0.047705 -0.003731 0.004396 -0.004537 2 C 0.340330 5.049536 0.362949 -0.025371 -0.028586 -0.027061 3 C -0.047705 0.362949 5.145122 0.364054 0.373989 0.372314 4 H -0.003731 -0.025371 0.364054 0.494757 -0.022866 -0.021625 5 H 0.004396 -0.028586 0.373989 -0.022866 0.502581 -0.024454 6 H -0.004537 -0.027061 0.372314 -0.021625 -0.024454 0.500444 7 C -0.051184 0.355318 -0.060211 -0.002556 -0.003349 0.004504 8 H -0.003661 -0.025189 -0.002948 0.001261 0.000026 -0.000009 9 H -0.004571 -0.029574 0.004437 -0.000032 -0.000016 -0.000147 10 H 0.004497 -0.026962 -0.003955 -0.000003 0.003324 -0.000025 11 Cl -0.072478 0.200659 -0.053148 0.004054 -0.003902 -0.002093 12 C -0.038520 -0.015675 0.001105 -0.000030 -0.000018 0.000004 13 C 0.345473 -0.038520 0.004036 0.000085 -0.000155 0.000028 14 H -0.034599 -0.005311 0.000045 -0.000005 0.000004 -0.000000 15 H -0.023152 0.004333 -0.000111 0.000000 0.000002 -0.000005 16 C -0.003107 -0.000808 -0.000016 -0.000001 0.000004 0.000016 17 H -0.000096 -0.000023 0.000003 -0.000000 0.000000 -0.000000 18 H 0.000225 -0.000006 0.000001 -0.000000 -0.000000 0.000001 19 H 0.001822 0.000323 -0.000105 0.000005 -0.000001 0.000183 20 C 0.004036 0.001105 -0.000034 0.000001 -0.000001 -0.000001 21 H -0.000155 -0.000018 -0.000001 0.000000 0.000000 0.000000 22 H 0.000028 0.000004 -0.000001 0.000000 0.000000 -0.000000 23 H 0.000085 -0.000030 0.000001 -0.000000 0.000000 0.000000 24 H 0.367351 -0.030293 0.000039 0.000576 -0.000113 -0.000023 25 H 0.377491 -0.039335 -0.004062 -0.000027 0.000103 0.004111 7 8 9 10 11 12 1 C -0.051184 -0.003661 -0.004571 0.004497 -0.072478 -0.038520 2 C 0.355318 -0.025189 -0.029574 -0.026962 0.200659 -0.015675 3 C -0.060211 -0.002948 0.004437 -0.003955 -0.053148 0.001105 4 H -0.002556 0.001261 -0.000032 -0.000003 0.004054 -0.000030 5 H -0.003349 0.000026 -0.000016 0.003324 -0.003902 -0.000018 6 H 0.004504 -0.000009 -0.000147 -0.000025 -0.002093 0.000004 7 C 5.159350 0.363410 0.374147 0.373644 -0.058884 -0.000808 8 H 0.363410 0.495335 -0.022484 -0.022021 0.004241 -0.000006 9 H 0.374147 -0.022484 0.502524 -0.024481 -0.002530 0.000323 10 H 0.373644 -0.022021 -0.024481 0.499199 -0.003630 -0.000023 11 Cl -0.058884 0.004241 -0.002530 -0.003630 16.808364 0.200659 12 C -0.000808 -0.000006 0.000323 -0.000023 0.200659 5.049536 13 C -0.003107 0.000225 0.001822 -0.000096 -0.072478 0.340330 14 H 0.002429 0.000055 0.003716 -0.000116 -0.000088 -0.039335 15 H -0.000023 -0.000006 -0.000051 0.000001 0.004303 -0.030293 16 C 0.000021 0.000001 0.000003 0.000001 -0.058884 0.355318 17 H 0.000001 -0.000000 -0.000000 -0.000000 -0.003630 -0.026962 18 H 0.000001 -0.000000 0.000000 -0.000000 0.004241 -0.025189 19 H 0.000003 0.000000 -0.000002 -0.000000 -0.002530 -0.029574 20 C -0.000016 0.000001 -0.000105 0.000003 -0.053148 0.362949 21 H 0.000004 -0.000000 -0.000001 0.000000 -0.003902 -0.028586 22 H 0.000016 0.000001 0.000183 -0.000000 -0.002093 -0.027061 23 H -0.000001 -0.000000 0.000005 -0.000000 0.004054 -0.025371 24 H -0.004343 0.001568 0.000139 0.000062 0.004303 0.004333 25 H 0.004614 -0.000027 0.000003 -0.000133 -0.000088 -0.005311 13 14 15 16 17 18 1 C 0.345473 -0.034599 -0.023152 -0.003107 -0.000096 0.000225 2 C -0.038520 -0.005311 0.004333 -0.000808 -0.000023 -0.000006 3 C 0.004036 0.000045 -0.000111 -0.000016 0.000003 0.000001 4 H 0.000085 -0.000005 0.000000 -0.000001 -0.000000 -0.000000 5 H -0.000155 0.000004 0.000002 0.000004 0.000000 -0.000000 6 H 0.000028 -0.000000 -0.000005 0.000016 -0.000000 0.000001 7 C -0.003107 0.002429 -0.000023 0.000021 0.000001 0.000001 8 H 0.000225 0.000055 -0.000006 0.000001 -0.000000 -0.000000 9 H 0.001822 0.003716 -0.000051 0.000003 -0.000000 0.000000 10 H -0.000096 -0.000116 0.000001 0.000001 -0.000000 -0.000000 11 Cl -0.072478 -0.000088 0.004303 -0.058884 -0.003630 0.004241 12 C 0.340330 -0.039335 -0.030293 0.355318 -0.026962 -0.025189 13 C 5.126291 0.377491 0.367351 -0.051184 0.004497 -0.003661 14 H 0.377491 0.515684 -0.024629 0.004614 -0.000133 -0.000027 15 H 0.367351 -0.024629 0.489179 -0.004343 0.000062 0.001568 16 C -0.051184 0.004614 -0.004343 5.159350 0.373644 0.363410 17 H 0.004497 -0.000133 0.000062 0.373644 0.499199 -0.022021 18 H -0.003661 -0.000027 0.001568 0.363410 -0.022021 0.495335 19 H -0.004571 0.000003 0.000139 0.374147 -0.024481 -0.022484 20 C -0.047705 -0.004062 0.000039 -0.060211 -0.003955 -0.002948 21 H 0.004396 0.000103 -0.000113 -0.003349 0.003324 0.000026 22 H -0.004537 0.004111 -0.000023 0.004504 -0.000025 -0.000009 23 H -0.003731 -0.000027 0.000576 -0.002556 -0.000003 0.001261 24 H -0.023152 -0.003301 -0.001589 -0.000023 0.000001 -0.000006 25 H -0.034599 0.004168 -0.003301 0.002429 -0.000116 0.000055 19 20 21 22 23 24 1 C 0.001822 0.004036 -0.000155 0.000028 0.000085 0.367351 2 C 0.000323 0.001105 -0.000018 0.000004 -0.000030 -0.030293 3 C -0.000105 -0.000034 -0.000001 -0.000001 0.000001 0.000039 4 H 0.000005 0.000001 0.000000 0.000000 -0.000000 0.000576 5 H -0.000001 -0.000001 0.000000 0.000000 0.000000 -0.000113 6 H 0.000183 -0.000001 0.000000 -0.000000 0.000000 -0.000023 7 C 0.000003 -0.000016 0.000004 0.000016 -0.000001 -0.004343 8 H 0.000000 0.000001 -0.000000 0.000001 -0.000000 0.001568 9 H -0.000002 -0.000105 -0.000001 0.000183 0.000005 0.000139 10 H -0.000000 0.000003 0.000000 -0.000000 -0.000000 0.000062 11 Cl -0.002530 -0.053148 -0.003902 -0.002093 0.004054 0.004303 12 C -0.029574 0.362949 -0.028586 -0.027061 -0.025371 0.004333 13 C -0.004571 -0.047705 0.004396 -0.004537 -0.003731 -0.023152 14 H 0.000003 -0.004062 0.000103 0.004111 -0.000027 -0.003301 15 H 0.000139 0.000039 -0.000113 -0.000023 0.000576 -0.001589 16 C 0.374147 -0.060211 -0.003349 0.004504 -0.002556 -0.000023 17 H -0.024481 -0.003955 0.003324 -0.000025 -0.000003 0.000001 18 H -0.022484 -0.002948 0.000026 -0.000009 0.001261 -0.000006 19 H 0.502524 0.004437 -0.000016 -0.000147 -0.000032 -0.000051 20 C 0.004437 5.145122 0.373989 0.372314 0.364054 -0.000111 21 H -0.000016 0.373989 0.502581 -0.024454 -0.022866 0.000002 22 H -0.000147 0.372314 -0.024454 0.500444 -0.021625 -0.000005 23 H -0.000032 0.364054 -0.022866 -0.021625 0.494757 0.000000 24 H -0.000051 -0.000111 0.000002 -0.000005 0.000000 0.489179 25 H 0.003716 0.000045 0.000004 -0.000000 -0.000005 -0.024629 25 1 C 0.377491 2 C -0.039335 3 C -0.004062 4 H -0.000027 5 H 0.000103 6 H 0.004111 7 C 0.004614 8 H -0.000027 9 H 0.000003 10 H -0.000133 11 Cl -0.000088 12 C -0.005311 13 C -0.034599 14 H 0.004168 15 H -0.003301 16 C 0.002429 17 H -0.000116 18 H 0.000055 19 H 0.003716 20 C 0.000045 21 H 0.000004 22 H -0.000000 23 H -0.000005 24 H -0.024629 25 H 0.515684 Mulliken charges: 1 1 C -0.284529 2 C -0.021795 3 C -0.455799 4 H 0.211455 5 H 0.199033 6 H 0.198376 7 C -0.452981 8 H 0.210226 9 H 0.196691 10 H 0.200712 11 Cl 0.158627 12 C -0.021795 13 C -0.284529 14 H 0.199211 15 H 0.220086 16 C -0.452981 17 H 0.200712 18 H 0.210226 19 H 0.196691 20 C -0.455799 21 H 0.199033 22 H 0.198376 23 H 0.211455 24 H 0.220086 25 H 0.199211 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.134768 2 C -0.021795 3 C 0.153064 7 C 0.154649 11 Cl 0.158627 12 C -0.021795 13 C 0.134768 16 C 0.154649 20 C 0.153064 Electronic spatial extent (au): = 1484.6556 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.1132 Tot= 2.1132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0222 YY= -40.5105 ZZ= -56.3597 XY= -0.1537 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0581 YY= 10.4536 ZZ= -5.3956 XY= -0.1537 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -2.3242 XYY= -0.0000 XXY= -0.0000 XXZ= -0.3836 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.3421 XYZ= 0.5884 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.8258 YYYY= -1025.7659 ZZZZ= -358.7085 XXXY= 0.6115 XXXZ= 0.0000 YYYX= 2.7573 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -238.9834 XXZZ= -129.9714 YYZZ= -229.4817 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -2.7778 N-N= 5.958666109528D+02 E-N=-2.996227549496D+03 KE= 7.698782225645D+02 Symmetry A KE= 5.249532703455D+02 Symmetry B KE= 2.449249522190D+02 B after Tr= 0.005919 0.035939 -0.070477 Rot= 1.000000 -0.000023 -0.000156 0.000299 Ang= -0.04 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 H,7,B7,2,A6,1,D5,0 H,7,B8,2,A7,1,D6,0 H,7,B9,2,A8,1,D7,0 Cl,2,B10,1,A9,3,D8,0 C,11,B11,2,A10,1,D9,0 C,1,B12,2,A11,3,D10,0 H,13,B13,1,A12,2,D11,0 H,13,B14,1,A13,2,D12,0 C,12,B15,13,A14,1,D13,0 H,16,B16,12,A15,13,D14,0 H,16,B17,12,A16,13,D15,0 H,16,B18,12,A17,13,D16,0 C,12,B19,13,A18,1,D17,0 H,20,B20,12,A19,13,D18,0 H,20,B21,12,A20,13,D19,0 H,20,B22,12,A21,13,D20,0 H,1,B23,2,A22,3,D21,0 H,1,B24,2,A23,3,D22,0 Variables: B1=1.52757119 B2=1.51109957 B3=1.09788741 B4=1.09248463 B5=1.09202707 B6=1.51318142 B7=1.09761765 B8=1.09160784 B9=1.09232013 B10=2.03674755 B11=2.03674755 B12=1.53048414 B13=1.09338873 B14=1.09663542 B15=1.51318142 B16=1.09232013 B17=1.09761765 B18=1.09160784 B19=1.51109957 B20=1.09248463 B21=1.09202707 B22=1.09788741 B23=1.09663542 B24=1.09338873 A1=115.22877017 A2=106.63160678 A3=112.01969597 A4=112.12319224 A5=115.99517893 A6=106.69688161 A7=112.97568736 A8=111.58355901 A9=99.3358377 A10=94.44379949 A11=111.70929195 A12=110.86979023 A13=110.09491836 A14=115.99517893 A15=111.58355901 A16=106.69688161 A17=112.97568736 A18=115.22877017 A19=112.01969597 A20=112.12319224 A21=106.63160678 A22=107.15002201 A23=109.7046551 D1=68.43347352 D2=-173.80347252 D3=-49.71950503 D4=137.57245249 D5=-72.80929709 D6=45.89848336 D7=169.59397526 D8=-111.44121309 D9=-13.3928695 D10=150.37299368 D11=65.24820058 D12=-176.37001805 D13=-72.05455382 D14=169.59397526 D15=-72.80929709 D16=45.89848336 D17=150.37299368 D18=-173.80347252 D19=-49.71950503 D20=68.43347352 D21=-88.97135184 D22=27.01410795 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-31G(d)\C8H16Cl1(1+)\BESSELMAN\24-D ec-2020\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Co nnectivity\\C8H16Cl(+1) cyclized cation\\1,1\C,0.022470816,-0.07743093 55,0.0415471384\C,0.0741625219,0.1185901186,1.5556070606\C,1.456821512 8,0.075873151,2.1637610518\H,1.9827433081,0.9730534097,1.8118653141\H, 1.4255508548,0.1125821813,3.2551808849\H,2.02267117,-0.7993419458,1.83 76693306\C,-0.8220384769,1.2018801377,2.1150930005\H,-0.3703770927,2.1 616894643,1.8330778364\H,-1.8343731667,1.1698446874,1.7079568002\H,-0. 8690359976,1.1610422792,3.205637251\Cl,-0.8107821121,-1.61889846,2.144 1196023\C,-1.5088959355,-2.077515841,0.2865276758\C,-1.2891065163,-0.7 308530756,-0.4002515768\H,-2.1388630484,-0.0723144006,-0.2009037558\H, -1.2716510335,-0.9178932565,-1.480677661\C,-0.6200477653,-3.2111365345 ,-0.1766904867\H,-0.7062604464,-4.0821327021,0.4768355723\H,-0.9739861 382,-3.5020243706,-1.1741253954\H,0.4296730403,-2.9231902607,-0.259036 4251\C,-2.9542357847,-2.463854146,0.4990302303\H,-3.0512948307,-3.3789 898213,1.0877822123\H,-3.5306264296,-1.6607929164,0.963131078\H,-3.377 3223791,-2.6571195848,-0.4954560518\H,0.1225202911,0.9139396752,-0.416 4743255\H,0.8817863206,-0.6705377119,-0.2829526604\\Version=ES64L-G16R evC.01\State=1-A\HF=-774.5003814\RMSD=1.571e-09\RMSF=1.324e-05\Dipole= 0.0561451,0.3843175,-0.7350863\Quadrupole=-0.630994,2.4910507,-1.86005 67,4.4362524,2.5775574,3.7384872\PG=C02 [C2(Cl1),X(C8H16)]\\@ The archive entry for this job was punched. NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 29 minutes 51.6 seconds. Elapsed time: 0 days 0 hours 2 minutes 38.2 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 16:11:44 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556345/Gau-11231.chk" --------------------------- C8H16Cl(+1) cyclized cation --------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.022470816,-0.0774309355,0.0415471384 C,0,0.0741625219,0.1185901186,1.5556070606 C,0,1.4568215128,0.075873151,2.1637610518 H,0,1.9827433081,0.9730534097,1.8118653141 H,0,1.4255508548,0.1125821813,3.2551808849 H,0,2.02267117,-0.7993419458,1.8376693306 C,0,-0.8220384769,1.2018801377,2.1150930005 H,0,-0.3703770927,2.1616894643,1.8330778364 H,0,-1.8343731667,1.1698446874,1.7079568002 H,0,-0.8690359976,1.1610422792,3.205637251 Cl,0,-0.8107821121,-1.61889846,2.1441196023 C,0,-1.5088959355,-2.077515841,0.2865276758 C,0,-1.2891065163,-0.7308530756,-0.4002515768 H,0,-2.1388630484,-0.0723144006,-0.2009037558 H,0,-1.2716510335,-0.9178932565,-1.480677661 C,0,-0.6200477653,-3.2111365345,-0.1766904867 H,0,-0.7062604464,-4.0821327021,0.4768355723 H,0,-0.9739861382,-3.5020243706,-1.1741253954 H,0,0.4296730403,-2.9231902607,-0.2590364251 C,0,-2.9542357847,-2.463854146,0.4990302303 H,0,-3.0512948307,-3.3789898213,1.0877822123 H,0,-3.5306264296,-1.6607929164,0.963131078 H,0,-3.3773223791,-2.6571195848,-0.4954560518 H,0,0.1225202911,0.9139396752,-0.4164743255 H,0,0.8817863206,-0.6705377119,-0.2829526604 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5276 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5305 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.0966 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.0934 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5111 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5132 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.0367 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0979 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0925 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.092 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0976 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0916 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0923 calculate D2E/DX2 analytically ! ! R14 R(11,12) 2.0367 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.5276 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.5132 calculate D2E/DX2 analytically ! ! R17 R(12,20) 1.5111 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0934 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.0966 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0923 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0976 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0916 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0925 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.092 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.7093 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 107.15 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 109.7047 calculate D2E/DX2 analytically ! ! A4 A(13,1,24) 110.0949 calculate D2E/DX2 analytically ! ! A5 A(13,1,25) 110.8698 calculate D2E/DX2 analytically ! ! A6 A(24,1,25) 107.1409 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.2288 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 115.9952 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 99.3358 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 114.4157 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 104.9013 calculate D2E/DX2 analytically ! ! A12 A(7,2,11) 104.2733 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 106.6316 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 112.0197 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 112.1232 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.8461 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 108.1204 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 109.8819 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 106.6969 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 112.9757 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 111.5836 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 108.1463 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 107.8733 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.3516 calculate D2E/DX2 analytically ! ! A25 A(2,11,12) 94.4438 calculate D2E/DX2 analytically ! ! A26 A(11,12,13) 99.3358 calculate D2E/DX2 analytically ! ! A27 A(11,12,16) 104.2733 calculate D2E/DX2 analytically ! ! A28 A(11,12,20) 104.9013 calculate D2E/DX2 analytically ! ! A29 A(13,12,16) 115.9952 calculate D2E/DX2 analytically ! ! A30 A(13,12,20) 115.2288 calculate D2E/DX2 analytically ! ! A31 A(16,12,20) 114.4157 calculate D2E/DX2 analytically ! ! A32 A(1,13,12) 111.7093 calculate D2E/DX2 analytically ! ! A33 A(1,13,14) 110.8698 calculate D2E/DX2 analytically ! ! A34 A(1,13,15) 110.0949 calculate D2E/DX2 analytically ! ! A35 A(12,13,14) 109.7047 calculate D2E/DX2 analytically ! ! A36 A(12,13,15) 107.15 calculate D2E/DX2 analytically ! ! A37 A(14,13,15) 107.1409 calculate D2E/DX2 analytically ! ! A38 A(12,16,17) 111.5836 calculate D2E/DX2 analytically ! ! A39 A(12,16,18) 106.6969 calculate D2E/DX2 analytically ! ! A40 A(12,16,19) 112.9757 calculate D2E/DX2 analytically ! ! A41 A(17,16,18) 107.8733 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 109.3516 calculate D2E/DX2 analytically ! ! A43 A(18,16,19) 108.1463 calculate D2E/DX2 analytically ! ! A44 A(12,20,21) 112.0197 calculate D2E/DX2 analytically ! ! A45 A(12,20,22) 112.1232 calculate D2E/DX2 analytically ! ! A46 A(12,20,23) 106.6316 calculate D2E/DX2 analytically ! ! A47 A(21,20,22) 109.8819 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 107.8461 calculate D2E/DX2 analytically ! ! A49 A(22,20,23) 108.1204 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 150.373 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -72.0546 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,11) 38.9318 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,3) -88.9714 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,7) 48.6011 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,11) 159.5874 calculate D2E/DX2 analytically ! ! D7 D(25,1,2,3) 27.0141 calculate D2E/DX2 analytically ! ! D8 D(25,1,2,7) 164.5866 calculate D2E/DX2 analytically ! ! D9 D(25,1,2,11) -84.4271 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,12) -57.4481 calculate D2E/DX2 analytically ! ! D11 D(2,1,13,14) 65.2482 calculate D2E/DX2 analytically ! ! D12 D(2,1,13,15) -176.37 calculate D2E/DX2 analytically ! ! D13 D(24,1,13,12) -176.37 calculate D2E/DX2 analytically ! ! D14 D(24,1,13,14) -53.6737 calculate D2E/DX2 analytically ! ! D15 D(24,1,13,15) 64.7081 calculate D2E/DX2 analytically ! ! D16 D(25,1,13,12) 65.2482 calculate D2E/DX2 analytically ! ! D17 D(25,1,13,14) -172.0555 calculate D2E/DX2 analytically ! ! D18 D(25,1,13,15) -53.6737 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 68.4335 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,5) -173.8035 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,6) -49.7195 calculate D2E/DX2 analytically ! ! D22 D(7,2,3,4) -69.8106 calculate D2E/DX2 analytically ! ! D23 D(7,2,3,5) 47.9525 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,6) 172.0365 calculate D2E/DX2 analytically ! ! D25 D(11,2,3,4) 176.5499 calculate D2E/DX2 analytically ! ! D26 D(11,2,3,5) -65.6871 calculate D2E/DX2 analytically ! ! D27 D(11,2,3,6) 58.3969 calculate D2E/DX2 analytically ! ! D28 D(1,2,7,8) -72.8093 calculate D2E/DX2 analytically ! ! D29 D(1,2,7,9) 45.8985 calculate D2E/DX2 analytically ! ! D30 D(1,2,7,10) 169.594 calculate D2E/DX2 analytically ! ! D31 D(3,2,7,8) 65.1048 calculate D2E/DX2 analytically ! ! D32 D(3,2,7,9) -176.1874 calculate D2E/DX2 analytically ! ! D33 D(3,2,7,10) -52.4919 calculate D2E/DX2 analytically ! ! D34 D(11,2,7,8) 179.1145 calculate D2E/DX2 analytically ! ! D35 D(11,2,7,9) -62.1777 calculate D2E/DX2 analytically ! ! D36 D(11,2,7,10) 61.5178 calculate D2E/DX2 analytically ! ! D37 D(1,2,11,12) -13.3929 calculate D2E/DX2 analytically ! ! D38 D(3,2,11,12) -132.7817 calculate D2E/DX2 analytically ! ! D39 D(7,2,11,12) 106.6171 calculate D2E/DX2 analytically ! ! D40 D(2,11,12,13) -13.3929 calculate D2E/DX2 analytically ! ! D41 D(2,11,12,16) 106.6171 calculate D2E/DX2 analytically ! ! D42 D(2,11,12,20) -132.7817 calculate D2E/DX2 analytically ! ! D43 D(11,12,13,1) 38.9318 calculate D2E/DX2 analytically ! ! D44 D(11,12,13,14) -84.4271 calculate D2E/DX2 analytically ! ! D45 D(11,12,13,15) 159.5874 calculate D2E/DX2 analytically ! ! D46 D(16,12,13,1) -72.0546 calculate D2E/DX2 analytically ! ! D47 D(16,12,13,14) 164.5866 calculate D2E/DX2 analytically ! ! D48 D(16,12,13,15) 48.6011 calculate D2E/DX2 analytically ! ! D49 D(20,12,13,1) 150.373 calculate D2E/DX2 analytically ! ! D50 D(20,12,13,14) 27.0141 calculate D2E/DX2 analytically ! ! D51 D(20,12,13,15) -88.9714 calculate D2E/DX2 analytically ! ! D52 D(11,12,16,17) 61.5178 calculate D2E/DX2 analytically ! ! D53 D(11,12,16,18) 179.1145 calculate D2E/DX2 analytically ! ! D54 D(11,12,16,19) -62.1777 calculate D2E/DX2 analytically ! ! D55 D(13,12,16,17) 169.594 calculate D2E/DX2 analytically ! ! D56 D(13,12,16,18) -72.8093 calculate D2E/DX2 analytically ! ! D57 D(13,12,16,19) 45.8985 calculate D2E/DX2 analytically ! ! D58 D(20,12,16,17) -52.4919 calculate D2E/DX2 analytically ! ! D59 D(20,12,16,18) 65.1048 calculate D2E/DX2 analytically ! ! D60 D(20,12,16,19) -176.1874 calculate D2E/DX2 analytically ! ! D61 D(11,12,20,21) -65.6871 calculate D2E/DX2 analytically ! ! D62 D(11,12,20,22) 58.3969 calculate D2E/DX2 analytically ! ! D63 D(11,12,20,23) 176.5499 calculate D2E/DX2 analytically ! ! D64 D(13,12,20,21) -173.8035 calculate D2E/DX2 analytically ! ! D65 D(13,12,20,22) -49.7195 calculate D2E/DX2 analytically ! ! D66 D(13,12,20,23) 68.4335 calculate D2E/DX2 analytically ! ! D67 D(16,12,20,21) 47.9525 calculate D2E/DX2 analytically ! ! D68 D(16,12,20,22) 172.0365 calculate D2E/DX2 analytically ! ! D69 D(16,12,20,23) -69.8106 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 0.022471 -0.077431 0.041547 2 6 0 0.074163 0.118590 1.555607 3 6 0 1.456822 0.075873 2.163761 4 1 0 1.982743 0.973053 1.811865 5 1 0 1.425551 0.112582 3.255181 6 1 0 2.022671 -0.799342 1.837669 7 6 0 -0.822038 1.201880 2.115093 8 1 0 -0.370377 2.161689 1.833078 9 1 0 -1.834373 1.169845 1.707957 10 1 0 -0.869036 1.161042 3.205637 11 17 0 -0.810782 -1.618898 2.144120 12 6 0 -1.508896 -2.077516 0.286528 13 6 0 -1.289107 -0.730853 -0.400252 14 1 0 -2.138863 -0.072314 -0.200904 15 1 0 -1.271651 -0.917893 -1.480678 16 6 0 -0.620048 -3.211137 -0.176690 17 1 0 -0.706260 -4.082133 0.476836 18 1 0 -0.973986 -3.502024 -1.174125 19 1 0 0.429673 -2.923190 -0.259036 20 6 0 -2.954236 -2.463854 0.499030 21 1 0 -3.051295 -3.378990 1.087782 22 1 0 -3.530626 -1.660793 0.963131 23 1 0 -3.377322 -2.657120 -0.495456 24 1 0 0.122520 0.913940 -0.416474 25 1 0 0.881786 -0.670538 -0.282953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527571 0.000000 3 C 2.566058 1.511100 0.000000 4 H 2.842571 2.106764 1.097887 0.000000 5 H 3.511720 2.171368 1.092485 1.770320 0.000000 6 H 2.783525 2.172290 1.092027 1.773033 1.788155 7 C 2.578648 1.513181 2.542334 2.830390 2.745547 8 H 2.894404 2.109232 2.792604 2.636377 3.073528 9 H 2.789352 2.184229 3.498070 3.823598 3.760161 10 H 3.512843 2.167701 2.769966 3.179715 2.523262 11 Cl 2.737014 2.036748 2.831018 3.825231 3.038695 12 C 2.530897 2.989903 4.117836 4.881001 4.713853 13 C 1.530484 2.530897 3.842537 4.301367 4.630652 14 H 2.174896 2.831829 4.306106 4.704431 4.968275 15 H 2.167555 3.479157 4.659836 5.000760 5.546633 16 C 3.206333 3.817049 4.538230 5.313786 5.197049 17 H 4.093673 4.406686 4.981331 5.879452 5.464381 18 H 3.768106 4.653913 5.463667 6.138787 6.200154 19 H 2.890417 3.559740 3.989908 4.677753 4.749464 20 C 3.842537 4.117836 5.355275 6.157080 5.780737 21 H 4.630652 4.713853 5.780737 6.693737 6.077075 22 H 3.997606 4.063463 5.415917 6.168853 5.741258 23 H 4.301367 4.881001 6.157080 6.872568 6.693737 24 H 1.096635 2.126975 3.023298 2.903347 3.977576 25 H 1.093389 2.157610 2.621870 2.881278 3.664334 6 7 8 9 10 6 H 0.000000 7 C 3.489158 0.000000 8 H 3.807152 1.097618 0.000000 9 H 4.332587 1.091608 1.772765 0.000000 10 H 3.751855 1.092320 1.770275 1.781853 0.000000 11 Cl 2.965475 2.820950 3.818841 3.002510 2.976287 12 C 4.063463 3.817049 4.653913 3.559740 4.406686 13 C 3.997606 3.206333 3.768106 2.890417 4.093673 14 H 4.690705 2.953208 3.500771 2.297699 3.839030 15 H 4.677397 4.198233 4.612711 3.852622 5.142530 16 C 4.105894 4.976725 5.741843 4.921329 5.533361 17 H 4.480586 5.533361 6.398244 5.511040 5.913014 18 H 5.035410 5.741843 6.440906 5.556350 6.398244 19 H 3.382979 4.921329 5.556350 5.074239 5.511040 20 C 5.415917 4.538230 5.463667 3.989908 4.981331 21 H 5.741258 5.197049 6.200154 4.749464 5.464381 22 H 5.687357 4.105894 5.035410 3.382979 4.480586 23 H 6.168853 5.313786 6.138787 4.677753 5.879452 24 H 3.409849 2.717340 2.619220 2.899677 3.763500 25 H 2.411482 3.487060 3.750601 3.837740 4.311650 11 12 13 14 15 11 Cl 0.000000 12 C 2.036748 0.000000 13 C 2.737014 1.527571 0.000000 14 H 3.107226 2.157610 1.093389 0.000000 15 H 3.720613 2.126975 1.096635 1.762067 0.000000 16 C 2.820950 1.513181 2.578648 3.487060 2.717340 17 H 2.976287 2.167701 3.512843 4.311650 3.763500 18 H 3.818841 2.109232 2.894404 3.750601 2.619220 19 H 3.002510 2.184229 2.789352 3.837740 2.899677 20 C 2.831018 1.511100 2.566058 2.621870 3.023298 21 H 3.038695 2.171368 3.511720 3.664334 3.977576 22 H 2.965475 2.172290 2.783525 2.411482 3.409849 23 H 3.825231 2.106764 2.842571 2.881278 2.903347 24 H 3.720613 3.479157 2.167555 2.476494 2.536110 25 H 3.107226 2.831829 2.174896 3.080410 2.476494 16 17 18 19 20 16 C 0.000000 17 H 1.092320 0.000000 18 H 1.097618 1.770275 0.000000 19 H 1.091608 1.781853 1.772765 0.000000 20 C 2.542334 2.769966 2.792604 3.498070 0.000000 21 H 2.745547 2.523262 3.073528 3.760161 1.092485 22 H 3.489158 3.751855 3.807152 4.332587 1.092027 23 H 2.830390 3.179715 2.636377 3.823598 1.097887 24 H 4.198233 5.142530 4.612711 3.852622 4.659836 25 H 2.953208 3.839030 3.500771 2.297699 4.306106 21 22 23 24 25 21 H 0.000000 22 H 1.788155 0.000000 23 H 1.770320 1.773033 0.000000 24 H 5.546633 4.677397 5.000760 0.000000 25 H 4.968275 4.690705 4.704431 1.762067 0.000000 Stoichiometry C8H16Cl(1+) Framework group C2[C2(Cl),X(C8H16)] Deg. of freedom 35 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349140 0.680953 -1.387295 2 6 0 0.000000 1.494951 -0.142714 3 6 0 1.071769 2.453783 0.321370 4 1 0 1.139458 3.241864 -0.440013 5 1 0 0.814098 2.927448 1.271512 6 1 0 2.048720 1.972120 0.399414 7 6 0 -1.405227 2.053603 -0.088274 8 1 0 -1.445087 2.878027 -0.811807 9 1 0 -2.165927 1.321262 -0.365078 10 1 0 -1.637501 2.461610 0.898003 11 17 0 -0.000000 0.000000 1.240565 12 6 0 -0.000000 -1.494951 -0.142714 13 6 0 -0.349140 -0.680953 -1.387295 14 1 0 -1.433793 -0.562556 -1.458068 15 1 0 -0.030612 -1.267685 -2.257291 16 6 0 1.405227 -2.053603 -0.088274 17 1 0 1.637501 -2.461610 0.898003 18 1 0 1.445087 -2.878027 -0.811807 19 1 0 2.165927 -1.321262 -0.365078 20 6 0 -1.071769 -2.453783 0.321370 21 1 0 -0.814098 -2.927448 1.271512 22 1 0 -2.048720 -1.972120 0.399414 23 1 0 -1.139458 -3.241864 -0.440013 24 1 0 0.030612 1.267685 -2.257291 25 1 0 1.433793 0.562556 -1.458068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1223718 0.9975833 0.9762069 Standard basis: 6-31G(d) (6D, 7F) There are 87 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted cartesian basis functions of B symmetry. There are 87 symmetry adapted basis functions of A symmetry. There are 84 symmetry adapted basis functions of B symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 595.8666109528 Hartrees. NAtoms= 25 NActive= 25 NUniq= 13 SFac= 3.70D+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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 25. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 171 RedAO= T EigKep= 3.57D-03 NBF= 87 84 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 87 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/556345/Gau-11231.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=162249844. 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. Inv3: Mode=1 IEnd= 8619075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1692. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 909 76. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1692. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1114 500. Error on total polarization charges = 0.00828 SCF Done: E(RB3LYP) = -774.500381368 A.U. after 1 cycles NFock= 1 Conv=0.98D-09 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 171 NBasis= 171 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 171 NOA= 40 NOB= 40 NVA= 131 NVB= 131 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=162260067. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 1.25D-14 2.38D-09 XBig12= 8.59D+01 4.75D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.25D-14 2.38D-09 XBig12= 1.25D+01 9.76D-01. 42 vectors produced by pass 2 Test12= 1.25D-14 2.38D-09 XBig12= 5.83D-01 1.59D-01. 42 vectors produced by pass 3 Test12= 1.25D-14 2.38D-09 XBig12= 9.68D-03 1.51D-02. 42 vectors produced by pass 4 Test12= 1.25D-14 2.38D-09 XBig12= 3.16D-05 6.90D-04. 33 vectors produced by pass 5 Test12= 1.25D-14 2.38D-09 XBig12= 3.29D-08 1.81D-05. 7 vectors produced by pass 6 Test12= 1.25D-14 2.38D-09 XBig12= 3.00D-11 7.48D-07. 3 vectors produced by pass 7 Test12= 1.25D-14 2.38D-09 XBig12= 3.48D-14 2.80D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 253 with 42 vectors. Isotropic polarizability for W= 0.000000 125.21 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) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.60258 -10.31078 -10.31078 -10.22720 -10.22698 Alpha occ. eigenvalues -- -10.20953 -10.20953 -10.20935 -10.20935 -9.51952 Alpha occ. eigenvalues -- -7.28005 -7.27809 -7.27232 -0.92918 -0.84959 Alpha occ. eigenvalues -- -0.82813 -0.76840 -0.72907 -0.72502 -0.67958 Alpha occ. eigenvalues -- -0.58764 -0.57528 -0.51734 -0.50904 -0.48213 Alpha occ. eigenvalues -- -0.47969 -0.46184 -0.46071 -0.42937 -0.42812 Alpha occ. eigenvalues -- -0.41710 -0.41010 -0.39685 -0.39289 -0.37989 Alpha occ. eigenvalues -- -0.37600 -0.37372 -0.37217 -0.36686 -0.34867 Alpha virt. eigenvalues -- -0.08314 -0.05737 0.05657 0.09060 0.09255 Alpha virt. eigenvalues -- 0.11956 0.12194 0.12918 0.13139 0.13977 Alpha virt. eigenvalues -- 0.14660 0.15102 0.15539 0.16251 0.16810 Alpha virt. eigenvalues -- 0.18043 0.18621 0.19418 0.19827 0.20786 Alpha virt. eigenvalues -- 0.21313 0.22570 0.24299 0.24576 0.26262 Alpha virt. eigenvalues -- 0.35702 0.40221 0.41179 0.43191 0.45808 Alpha virt. eigenvalues -- 0.45997 0.47042 0.48219 0.48962 0.51386 Alpha virt. eigenvalues -- 0.52629 0.52966 0.57374 0.64772 0.65145 Alpha virt. eigenvalues -- 0.65510 0.68468 0.68547 0.69003 0.69558 Alpha virt. eigenvalues -- 0.72247 0.72341 0.76466 0.77266 0.79153 Alpha virt. eigenvalues -- 0.80079 0.81576 0.81959 0.84488 0.85258 Alpha virt. eigenvalues -- 0.86008 0.87083 0.88222 0.88512 0.89278 Alpha virt. eigenvalues -- 0.90259 0.90470 0.92431 0.92656 0.94098 Alpha virt. eigenvalues -- 0.94671 0.95765 0.96897 0.98186 0.98569 Alpha virt. eigenvalues -- 0.99578 1.02436 1.07280 1.11064 1.15137 Alpha virt. eigenvalues -- 1.16411 1.32361 1.34981 1.38540 1.39471 Alpha virt. eigenvalues -- 1.42549 1.44470 1.53804 1.60397 1.60579 Alpha virt. eigenvalues -- 1.63857 1.73359 1.74798 1.79518 1.80865 Alpha virt. eigenvalues -- 1.83372 1.83803 1.86028 1.89277 1.90527 Alpha virt. eigenvalues -- 1.94963 1.96437 1.99872 2.02545 2.04600 Alpha virt. eigenvalues -- 2.05809 2.06151 2.09365 2.15213 2.16660 Alpha virt. eigenvalues -- 2.20541 2.21220 2.22559 2.23324 2.27466 Alpha virt. eigenvalues -- 2.35483 2.36161 2.41353 2.45460 2.46655 Alpha virt. eigenvalues -- 2.46664 2.51880 2.59318 2.65933 2.69421 Alpha virt. eigenvalues -- 2.71853 2.76143 4.07816 4.12251 4.24110 Alpha virt. eigenvalues -- 4.25619 4.25984 4.29190 4.43563 4.55848 Alpha virt. eigenvalues -- 4.57365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.126290 0.340330 -0.047705 -0.003731 0.004396 -0.004537 2 C 0.340330 5.049536 0.362949 -0.025371 -0.028586 -0.027061 3 C -0.047705 0.362949 5.145122 0.364054 0.373989 0.372314 4 H -0.003731 -0.025371 0.364054 0.494757 -0.022866 -0.021625 5 H 0.004396 -0.028586 0.373989 -0.022866 0.502581 -0.024454 6 H -0.004537 -0.027061 0.372314 -0.021625 -0.024454 0.500444 7 C -0.051184 0.355318 -0.060211 -0.002556 -0.003349 0.004504 8 H -0.003661 -0.025189 -0.002948 0.001261 0.000026 -0.000009 9 H -0.004571 -0.029574 0.004437 -0.000032 -0.000016 -0.000147 10 H 0.004497 -0.026962 -0.003955 -0.000003 0.003324 -0.000025 11 Cl -0.072478 0.200659 -0.053148 0.004054 -0.003902 -0.002093 12 C -0.038520 -0.015675 0.001105 -0.000030 -0.000018 0.000004 13 C 0.345473 -0.038520 0.004036 0.000085 -0.000155 0.000028 14 H -0.034599 -0.005311 0.000045 -0.000005 0.000004 -0.000000 15 H -0.023152 0.004333 -0.000111 0.000000 0.000002 -0.000005 16 C -0.003107 -0.000808 -0.000016 -0.000001 0.000004 0.000016 17 H -0.000096 -0.000023 0.000003 -0.000000 0.000000 -0.000000 18 H 0.000225 -0.000006 0.000001 -0.000000 -0.000000 0.000001 19 H 0.001822 0.000323 -0.000105 0.000005 -0.000001 0.000183 20 C 0.004036 0.001105 -0.000034 0.000001 -0.000001 -0.000001 21 H -0.000155 -0.000018 -0.000001 0.000000 0.000000 0.000000 22 H 0.000028 0.000004 -0.000001 0.000000 0.000000 -0.000000 23 H 0.000085 -0.000030 0.000001 -0.000000 0.000000 0.000000 24 H 0.367351 -0.030293 0.000039 0.000576 -0.000113 -0.000023 25 H 0.377491 -0.039335 -0.004062 -0.000027 0.000103 0.004111 7 8 9 10 11 12 1 C -0.051184 -0.003661 -0.004571 0.004497 -0.072478 -0.038520 2 C 0.355318 -0.025189 -0.029574 -0.026962 0.200659 -0.015675 3 C -0.060211 -0.002948 0.004437 -0.003955 -0.053148 0.001105 4 H -0.002556 0.001261 -0.000032 -0.000003 0.004054 -0.000030 5 H -0.003349 0.000026 -0.000016 0.003324 -0.003902 -0.000018 6 H 0.004504 -0.000009 -0.000147 -0.000025 -0.002093 0.000004 7 C 5.159350 0.363410 0.374147 0.373644 -0.058884 -0.000808 8 H 0.363410 0.495335 -0.022484 -0.022021 0.004241 -0.000006 9 H 0.374147 -0.022484 0.502524 -0.024481 -0.002530 0.000323 10 H 0.373644 -0.022021 -0.024481 0.499199 -0.003630 -0.000023 11 Cl -0.058884 0.004241 -0.002530 -0.003630 16.808364 0.200659 12 C -0.000808 -0.000006 0.000323 -0.000023 0.200659 5.049536 13 C -0.003107 0.000225 0.001822 -0.000096 -0.072478 0.340330 14 H 0.002429 0.000055 0.003716 -0.000116 -0.000088 -0.039335 15 H -0.000023 -0.000006 -0.000051 0.000001 0.004303 -0.030293 16 C 0.000021 0.000001 0.000003 0.000001 -0.058884 0.355318 17 H 0.000001 -0.000000 -0.000000 -0.000000 -0.003630 -0.026962 18 H 0.000001 -0.000000 0.000000 -0.000000 0.004241 -0.025189 19 H 0.000003 0.000000 -0.000002 -0.000000 -0.002530 -0.029574 20 C -0.000016 0.000001 -0.000105 0.000003 -0.053148 0.362949 21 H 0.000004 -0.000000 -0.000001 0.000000 -0.003902 -0.028586 22 H 0.000016 0.000001 0.000183 -0.000000 -0.002093 -0.027061 23 H -0.000001 -0.000000 0.000005 -0.000000 0.004054 -0.025371 24 H -0.004343 0.001568 0.000139 0.000062 0.004303 0.004333 25 H 0.004614 -0.000027 0.000003 -0.000133 -0.000088 -0.005311 13 14 15 16 17 18 1 C 0.345473 -0.034599 -0.023152 -0.003107 -0.000096 0.000225 2 C -0.038520 -0.005311 0.004333 -0.000808 -0.000023 -0.000006 3 C 0.004036 0.000045 -0.000111 -0.000016 0.000003 0.000001 4 H 0.000085 -0.000005 0.000000 -0.000001 -0.000000 -0.000000 5 H -0.000155 0.000004 0.000002 0.000004 0.000000 -0.000000 6 H 0.000028 -0.000000 -0.000005 0.000016 -0.000000 0.000001 7 C -0.003107 0.002429 -0.000023 0.000021 0.000001 0.000001 8 H 0.000225 0.000055 -0.000006 0.000001 -0.000000 -0.000000 9 H 0.001822 0.003716 -0.000051 0.000003 -0.000000 0.000000 10 H -0.000096 -0.000116 0.000001 0.000001 -0.000000 -0.000000 11 Cl -0.072478 -0.000088 0.004303 -0.058884 -0.003630 0.004241 12 C 0.340330 -0.039335 -0.030293 0.355318 -0.026962 -0.025189 13 C 5.126290 0.377491 0.367351 -0.051184 0.004497 -0.003661 14 H 0.377491 0.515684 -0.024629 0.004614 -0.000133 -0.000027 15 H 0.367351 -0.024629 0.489179 -0.004343 0.000062 0.001568 16 C -0.051184 0.004614 -0.004343 5.159350 0.373644 0.363410 17 H 0.004497 -0.000133 0.000062 0.373644 0.499199 -0.022021 18 H -0.003661 -0.000027 0.001568 0.363410 -0.022021 0.495335 19 H -0.004571 0.000003 0.000139 0.374147 -0.024481 -0.022484 20 C -0.047705 -0.004062 0.000039 -0.060211 -0.003955 -0.002948 21 H 0.004396 0.000103 -0.000113 -0.003349 0.003324 0.000026 22 H -0.004537 0.004111 -0.000023 0.004504 -0.000025 -0.000009 23 H -0.003731 -0.000027 0.000576 -0.002556 -0.000003 0.001261 24 H -0.023152 -0.003301 -0.001589 -0.000023 0.000001 -0.000006 25 H -0.034599 0.004168 -0.003301 0.002429 -0.000116 0.000055 19 20 21 22 23 24 1 C 0.001822 0.004036 -0.000155 0.000028 0.000085 0.367351 2 C 0.000323 0.001105 -0.000018 0.000004 -0.000030 -0.030293 3 C -0.000105 -0.000034 -0.000001 -0.000001 0.000001 0.000039 4 H 0.000005 0.000001 0.000000 0.000000 -0.000000 0.000576 5 H -0.000001 -0.000001 0.000000 0.000000 0.000000 -0.000113 6 H 0.000183 -0.000001 0.000000 -0.000000 0.000000 -0.000023 7 C 0.000003 -0.000016 0.000004 0.000016 -0.000001 -0.004343 8 H 0.000000 0.000001 -0.000000 0.000001 -0.000000 0.001568 9 H -0.000002 -0.000105 -0.000001 0.000183 0.000005 0.000139 10 H -0.000000 0.000003 0.000000 -0.000000 -0.000000 0.000062 11 Cl -0.002530 -0.053148 -0.003902 -0.002093 0.004054 0.004303 12 C -0.029574 0.362949 -0.028586 -0.027061 -0.025371 0.004333 13 C -0.004571 -0.047705 0.004396 -0.004537 -0.003731 -0.023152 14 H 0.000003 -0.004062 0.000103 0.004111 -0.000027 -0.003301 15 H 0.000139 0.000039 -0.000113 -0.000023 0.000576 -0.001589 16 C 0.374147 -0.060211 -0.003349 0.004504 -0.002556 -0.000023 17 H -0.024481 -0.003955 0.003324 -0.000025 -0.000003 0.000001 18 H -0.022484 -0.002948 0.000026 -0.000009 0.001261 -0.000006 19 H 0.502524 0.004437 -0.000016 -0.000147 -0.000032 -0.000051 20 C 0.004437 5.145122 0.373989 0.372314 0.364054 -0.000111 21 H -0.000016 0.373989 0.502581 -0.024454 -0.022866 0.000002 22 H -0.000147 0.372314 -0.024454 0.500444 -0.021625 -0.000005 23 H -0.000032 0.364054 -0.022866 -0.021625 0.494757 0.000000 24 H -0.000051 -0.000111 0.000002 -0.000005 0.000000 0.489179 25 H 0.003716 0.000045 0.000004 -0.000000 -0.000005 -0.024629 25 1 C 0.377491 2 C -0.039335 3 C -0.004062 4 H -0.000027 5 H 0.000103 6 H 0.004111 7 C 0.004614 8 H -0.000027 9 H 0.000003 10 H -0.000133 11 Cl -0.000088 12 C -0.005311 13 C -0.034599 14 H 0.004168 15 H -0.003301 16 C 0.002429 17 H -0.000116 18 H 0.000055 19 H 0.003716 20 C 0.000045 21 H 0.000004 22 H -0.000000 23 H -0.000005 24 H -0.024629 25 H 0.515684 Mulliken charges: 1 1 C -0.284528 2 C -0.021795 3 C -0.455799 4 H 0.211455 5 H 0.199033 6 H 0.198376 7 C -0.452981 8 H 0.210226 9 H 0.196691 10 H 0.200712 11 Cl 0.158627 12 C -0.021795 13 C -0.284528 14 H 0.199210 15 H 0.220086 16 C -0.452981 17 H 0.200712 18 H 0.210226 19 H 0.196691 20 C -0.455799 21 H 0.199033 22 H 0.198376 23 H 0.211455 24 H 0.220086 25 H 0.199210 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.134768 2 C -0.021795 3 C 0.153064 7 C 0.154649 11 Cl 0.158627 12 C -0.021795 13 C 0.134768 16 C 0.154649 20 C 0.153064 APT charges: 1 1 C -0.077630 2 C 1.006943 3 C -0.122741 4 H 0.037169 5 H 0.031165 6 H 0.029465 7 C -0.139540 8 H 0.037681 9 H 0.031584 10 H 0.036092 11 Cl -0.834518 12 C 1.006943 13 C -0.077630 14 H 0.001052 15 H 0.046018 16 C -0.139540 17 H 0.036092 18 H 0.037681 19 H 0.031584 20 C -0.122741 21 H 0.031165 22 H 0.029465 23 H 0.037169 24 H 0.046018 25 H 0.001051 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030560 2 C 1.006943 3 C -0.024942 7 C -0.034182 11 Cl -0.834518 12 C 1.006943 13 C -0.030560 16 C -0.034182 20 C -0.024942 Electronic spatial extent (au): = 1484.6556 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1132 Tot= 2.1132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0222 YY= -40.5105 ZZ= -56.3597 XY= -0.1537 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0581 YY= 10.4536 ZZ= -5.3956 XY= -0.1537 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.3242 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3836 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3421 XYZ= 0.5884 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.8257 YYYY= -1025.7659 ZZZZ= -358.7085 XXXY= 0.6115 XXXZ= 0.0000 YYYX= 2.7573 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -238.9833 XXZZ= -129.9714 YYZZ= -229.4817 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -2.7778 N-N= 5.958666109528D+02 E-N=-2.996227550164D+03 KE= 7.698782229286D+02 Symmetry A KE= 5.249532705131D+02 Symmetry B KE= 2.449249524155D+02 Exact polarizability: 107.822 -0.275 147.845 0.000 -0.000 119.967 Approx polarizability: 117.290 -0.389 154.601 -0.000 0.000 144.109 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0031 -0.0029 -0.0029 18.1350 19.7905 30.3591 Low frequencies --- 63.5924 164.8076 185.0883 Diagonal vibrational polarizability: 9.1218337 335.4540921 31.0107428 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 B B A Frequencies -- 61.8769 164.7678 185.0824 Red. masses -- 3.4034 9.0946 2.4400 Frc consts -- 0.0077 0.1455 0.0492 IR Inten -- 3.0888 304.1910 1.3346 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.04 -0.01 -0.08 0.10 -0.08 0.04 -0.05 2 6 -0.02 -0.01 0.02 -0.01 -0.25 0.28 -0.02 -0.01 0.01 3 6 -0.14 0.13 0.01 0.03 -0.10 0.04 0.05 -0.03 -0.11 4 1 -0.24 0.13 0.01 0.01 -0.22 -0.08 -0.03 -0.04 -0.12 5 1 -0.19 0.10 0.01 0.09 0.02 -0.01 0.18 -0.02 -0.08 6 1 -0.08 0.25 0.02 0.03 -0.10 0.09 0.05 -0.05 -0.23 7 6 -0.08 -0.16 -0.00 0.02 -0.04 0.09 -0.02 -0.00 0.19 8 1 -0.18 -0.20 -0.05 0.09 -0.18 -0.06 -0.13 0.01 0.22 9 1 -0.01 -0.25 0.05 -0.04 -0.04 0.23 -0.05 -0.01 0.28 10 1 -0.12 -0.13 -0.02 0.03 0.13 0.02 0.12 -0.03 0.24 11 17 0.14 0.02 0.00 -0.04 0.35 0.00 -0.00 0.00 -0.03 12 6 -0.02 -0.01 -0.02 -0.01 -0.25 -0.28 0.02 0.01 0.01 13 6 0.09 0.02 -0.04 -0.01 -0.08 -0.10 0.08 -0.04 -0.05 14 1 0.09 0.02 -0.13 -0.01 -0.10 -0.12 0.07 -0.16 -0.15 15 1 0.16 0.03 -0.02 0.06 0.04 -0.16 0.22 -0.03 -0.01 16 6 -0.08 -0.16 0.00 0.02 -0.04 -0.09 0.02 0.00 0.19 17 1 -0.12 -0.13 0.02 0.03 0.13 -0.02 -0.12 0.03 0.24 18 1 -0.18 -0.20 0.05 0.09 -0.18 0.06 0.13 -0.01 0.22 19 1 -0.01 -0.25 -0.05 -0.04 -0.04 -0.23 0.05 0.01 0.28 20 6 -0.14 0.13 -0.01 0.03 -0.10 -0.04 -0.05 0.03 -0.11 21 1 -0.19 0.10 -0.01 0.09 0.02 0.01 -0.18 0.02 -0.08 22 1 -0.08 0.25 -0.02 0.03 -0.10 -0.09 -0.05 0.05 -0.23 23 1 -0.24 0.13 -0.01 0.01 -0.22 0.08 0.03 0.04 -0.12 24 1 0.16 0.03 0.02 0.06 0.04 0.16 -0.22 0.03 -0.01 25 1 0.09 0.02 0.13 -0.01 -0.10 0.12 -0.07 0.16 -0.15 4 5 6 A A B Frequencies -- 208.8794 237.9242 241.2188 Red. masses -- 2.5205 1.1467 1.0318 Frc consts -- 0.0648 0.0382 0.0354 IR Inten -- 19.6140 0.7647 1.6493 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.05 0.02 -0.01 -0.01 0.00 -0.00 -0.00 2 6 0.03 0.04 -0.02 0.03 -0.02 -0.00 0.00 0.01 -0.01 3 6 0.01 0.11 -0.16 0.01 -0.02 0.02 0.00 -0.01 0.02 4 1 0.00 -0.04 -0.31 -0.19 0.15 0.18 -0.20 0.17 0.19 5 1 0.01 0.28 -0.25 0.11 -0.24 0.16 0.12 -0.24 0.16 6 1 0.02 0.13 -0.08 0.07 0.06 -0.23 0.06 0.06 -0.25 7 6 0.01 -0.01 -0.01 0.01 -0.06 -0.01 0.01 0.01 -0.01 8 1 -0.08 -0.15 -0.17 -0.10 -0.24 -0.20 -0.07 -0.17 -0.22 9 1 0.02 -0.09 0.20 0.01 -0.15 0.25 -0.02 -0.06 0.24 10 1 0.09 0.17 -0.07 0.09 0.17 -0.08 0.10 0.25 -0.09 11 17 0.00 -0.00 0.13 0.00 0.00 -0.01 -0.01 -0.00 0.00 12 6 -0.03 -0.04 -0.02 -0.03 0.02 -0.00 0.00 0.01 0.01 13 6 -0.04 0.03 0.05 -0.02 0.01 -0.01 0.00 -0.00 0.00 14 1 -0.04 0.10 0.11 -0.02 0.05 -0.01 -0.00 -0.01 -0.00 15 1 -0.13 0.03 0.01 -0.05 -0.00 -0.01 0.00 -0.01 0.01 16 6 -0.01 0.01 -0.01 -0.01 0.06 -0.01 0.01 0.01 0.01 17 1 -0.09 -0.17 -0.07 -0.09 -0.17 -0.08 0.10 0.25 0.09 18 1 0.08 0.15 -0.17 0.10 0.24 -0.20 -0.07 -0.17 0.22 19 1 -0.02 0.09 0.20 -0.01 0.15 0.25 -0.02 -0.06 -0.24 20 6 -0.01 -0.11 -0.16 -0.01 0.02 0.02 0.00 -0.01 -0.02 21 1 -0.01 -0.28 -0.25 -0.11 0.24 0.16 0.12 -0.24 -0.16 22 1 -0.02 -0.13 -0.08 -0.07 -0.06 -0.23 0.06 0.06 0.25 23 1 -0.00 0.04 -0.31 0.19 -0.15 0.18 -0.20 0.17 -0.19 24 1 0.13 -0.03 0.01 0.05 0.00 -0.01 0.00 -0.01 -0.01 25 1 0.04 -0.10 0.11 0.02 -0.05 -0.01 -0.00 -0.01 0.00 7 8 9 A B A Frequencies -- 257.6839 263.0227 279.6427 Red. masses -- 2.3447 1.5481 1.2151 Frc consts -- 0.0917 0.0631 0.0560 IR Inten -- 1.7518 8.5722 0.0215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.02 -0.05 -0.01 -0.03 -0.04 0.02 -0.01 2 6 -0.04 0.09 -0.01 -0.01 -0.02 -0.01 -0.04 -0.00 0.01 3 6 -0.04 0.09 0.00 -0.02 -0.04 0.06 -0.01 -0.05 0.03 4 1 -0.23 0.23 0.14 -0.13 0.13 0.22 0.21 -0.17 -0.07 5 1 0.05 -0.10 0.12 0.04 -0.25 0.18 -0.09 0.10 -0.07 6 1 0.01 0.16 -0.22 0.01 -0.00 -0.11 -0.07 -0.15 0.24 7 6 0.00 0.20 -0.00 -0.00 0.01 -0.07 -0.02 0.04 -0.01 8 1 0.07 0.15 -0.06 0.14 0.18 0.12 -0.07 -0.17 -0.25 9 1 -0.08 0.26 0.06 0.02 0.10 -0.36 -0.07 -0.02 0.26 10 1 0.07 0.29 -0.02 -0.14 -0.21 -0.01 0.08 0.32 -0.11 11 17 -0.00 -0.00 -0.01 0.07 0.05 -0.00 -0.00 0.00 -0.01 12 6 0.04 -0.09 -0.01 -0.01 -0.02 0.01 0.04 0.00 0.01 13 6 0.04 -0.03 0.02 -0.05 -0.01 0.03 0.04 -0.02 -0.01 14 1 0.03 -0.07 0.04 -0.05 -0.01 0.09 0.03 -0.07 -0.04 15 1 0.06 0.03 -0.01 -0.11 -0.03 0.01 0.09 -0.00 0.00 16 6 -0.00 -0.20 -0.00 -0.00 0.01 0.07 0.02 -0.04 -0.01 17 1 -0.07 -0.29 -0.02 -0.14 -0.21 0.01 -0.08 -0.32 -0.11 18 1 -0.07 -0.15 -0.06 0.14 0.18 -0.12 0.07 0.17 -0.25 19 1 0.08 -0.26 0.06 0.02 0.10 0.36 0.07 0.02 0.26 20 6 0.04 -0.09 0.00 -0.02 -0.04 -0.06 0.01 0.05 0.03 21 1 -0.05 0.10 0.12 0.04 -0.25 -0.18 0.09 -0.10 -0.07 22 1 -0.01 -0.16 -0.22 0.01 -0.00 0.11 0.07 0.15 0.24 23 1 0.23 -0.23 0.14 -0.13 0.13 -0.22 -0.21 0.17 -0.07 24 1 -0.06 -0.03 -0.01 -0.11 -0.03 -0.01 -0.09 0.00 0.00 25 1 -0.03 0.07 0.04 -0.05 -0.01 -0.09 -0.03 0.07 -0.04 10 11 12 B A B Frequencies -- 288.7360 313.1563 362.8236 Red. masses -- 1.6794 3.1277 2.4321 Frc consts -- 0.0825 0.1807 0.1886 IR Inten -- 1.0343 15.0652 2.6941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.01 -0.08 0.03 -0.04 0.02 -0.09 0.07 2 6 -0.03 0.01 -0.00 -0.06 0.00 -0.03 -0.04 -0.07 0.05 3 6 -0.02 -0.04 0.07 0.03 -0.12 -0.04 -0.09 0.03 -0.04 4 1 0.23 -0.15 -0.01 -0.02 -0.01 0.07 -0.23 0.01 -0.07 5 1 -0.16 0.10 -0.04 0.21 -0.25 0.07 -0.09 0.05 -0.04 6 1 -0.09 -0.15 0.33 0.01 -0.21 -0.26 -0.03 0.15 -0.07 7 6 -0.01 0.04 -0.06 -0.05 0.01 -0.10 0.04 0.15 0.01 8 1 -0.00 -0.13 -0.27 0.04 0.06 -0.05 0.25 0.17 0.03 9 1 -0.05 0.01 0.12 -0.03 0.03 -0.25 -0.11 0.32 -0.03 10 1 0.03 0.29 -0.15 -0.16 -0.05 -0.10 0.10 0.19 0.01 11 17 0.09 -0.01 0.00 -0.00 0.00 0.18 0.04 -0.06 -0.00 12 6 -0.03 0.01 0.00 0.06 -0.00 -0.03 -0.04 -0.07 -0.05 13 6 -0.06 0.01 0.01 0.08 -0.03 -0.04 0.02 -0.09 -0.07 14 1 -0.06 0.01 0.05 0.07 -0.16 -0.14 0.03 -0.12 -0.21 15 1 -0.09 0.00 0.00 0.23 -0.01 -0.00 0.17 -0.05 -0.04 16 6 -0.01 0.04 0.06 0.05 -0.01 -0.10 0.04 0.15 -0.01 17 1 0.03 0.29 0.15 0.16 0.05 -0.10 0.10 0.19 -0.01 18 1 -0.00 -0.13 0.27 -0.04 -0.06 -0.05 0.25 0.17 -0.03 19 1 -0.05 0.01 -0.12 0.03 -0.03 -0.25 -0.11 0.32 0.03 20 6 -0.02 -0.04 -0.07 -0.03 0.12 -0.04 -0.09 0.03 0.04 21 1 -0.16 0.10 0.04 -0.21 0.25 0.07 -0.09 0.05 0.04 22 1 -0.09 -0.15 -0.33 -0.01 0.21 -0.26 -0.03 0.15 0.07 23 1 0.23 -0.15 0.01 0.02 0.01 0.07 -0.23 0.01 0.07 24 1 -0.09 0.00 -0.00 -0.23 0.01 -0.00 0.17 -0.05 0.04 25 1 -0.06 0.01 -0.05 -0.07 0.16 -0.14 0.03 -0.12 0.21 13 14 15 A B B Frequencies -- 396.8535 402.1994 420.9890 Red. masses -- 2.4583 2.2038 2.3821 Frc consts -- 0.2281 0.2100 0.2487 IR Inten -- 12.9897 9.9364 16.2782 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.13 -0.05 -0.04 -0.08 -0.07 0.09 0.05 2 6 -0.09 -0.04 0.06 0.09 -0.05 -0.01 0.02 -0.04 0.14 3 6 0.01 -0.10 -0.08 -0.06 0.09 0.05 0.05 0.05 -0.05 4 1 -0.05 -0.12 -0.10 -0.10 0.08 0.03 -0.12 -0.03 -0.15 5 1 0.21 -0.06 -0.04 -0.27 0.09 -0.00 0.17 0.13 -0.06 6 1 -0.02 -0.18 -0.23 0.02 0.27 0.20 0.08 0.10 -0.17 7 6 -0.09 0.03 -0.01 0.12 -0.03 0.02 0.02 -0.03 -0.10 8 1 -0.01 0.03 -0.01 0.11 -0.04 0.00 0.16 -0.10 -0.19 9 1 -0.11 0.07 -0.05 0.08 -0.00 0.07 0.08 -0.06 -0.20 10 1 -0.12 0.04 -0.02 0.16 0.01 0.02 -0.20 0.06 -0.19 11 17 -0.00 -0.00 -0.07 -0.04 0.00 0.00 -0.01 -0.07 0.00 12 6 0.09 0.04 0.06 0.09 -0.05 0.01 0.02 -0.04 -0.14 13 6 -0.04 0.05 0.13 -0.05 -0.04 0.08 -0.07 0.09 -0.05 14 1 -0.05 0.15 0.36 -0.06 -0.00 0.31 -0.08 0.09 0.09 15 1 -0.28 0.04 0.05 -0.28 -0.07 0.01 -0.16 0.19 -0.15 16 6 0.09 -0.03 -0.01 0.12 -0.03 -0.02 0.02 -0.03 0.10 17 1 0.12 -0.04 -0.02 0.16 0.01 -0.02 -0.20 0.06 0.19 18 1 0.01 -0.03 -0.01 0.11 -0.04 -0.00 0.16 -0.10 0.19 19 1 0.11 -0.07 -0.05 0.08 -0.00 -0.07 0.08 -0.06 0.20 20 6 -0.01 0.10 -0.08 -0.06 0.09 -0.05 0.05 0.05 0.05 21 1 -0.21 0.06 -0.04 -0.27 0.09 0.00 0.17 0.13 0.06 22 1 0.02 0.18 -0.23 0.02 0.27 -0.20 0.08 0.10 0.17 23 1 0.05 0.12 -0.10 -0.10 0.08 -0.03 -0.12 -0.03 0.15 24 1 0.28 -0.04 0.05 -0.28 -0.07 -0.01 -0.16 0.19 0.15 25 1 0.05 -0.15 0.36 -0.06 -0.00 -0.31 -0.08 0.09 -0.09 16 17 18 A A B Frequencies -- 434.2909 471.7503 567.9841 Red. masses -- 2.2218 2.8044 2.6503 Frc consts -- 0.2469 0.3677 0.5038 IR Inten -- 29.1262 17.4543 10.3234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.07 -0.01 0.03 0.05 0.12 0.14 -0.09 2 6 0.04 -0.03 0.15 0.00 0.20 -0.05 -0.02 -0.09 -0.02 3 6 0.06 0.06 -0.02 0.14 0.06 0.04 -0.09 -0.10 -0.06 4 1 -0.09 -0.02 -0.11 0.31 0.12 0.12 -0.15 -0.14 -0.10 5 1 0.15 0.15 -0.03 0.20 0.01 0.09 -0.05 -0.06 -0.07 6 1 0.09 0.12 -0.10 0.04 -0.14 0.02 -0.07 -0.07 -0.10 7 6 0.03 -0.03 -0.07 -0.10 -0.03 -0.01 0.01 0.01 0.00 8 1 0.15 -0.10 -0.15 -0.33 -0.03 -0.00 0.08 0.02 0.01 9 1 0.10 -0.08 -0.16 0.08 -0.22 0.00 -0.11 0.12 0.05 10 1 -0.18 0.05 -0.15 -0.18 -0.11 0.01 0.12 0.04 0.02 11 17 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.00 12 6 -0.04 0.03 0.15 -0.00 -0.20 -0.05 -0.02 -0.09 0.02 13 6 0.08 -0.04 0.07 0.01 -0.03 0.05 0.12 0.14 0.09 14 1 0.08 -0.19 -0.15 0.01 -0.04 0.08 0.14 0.39 0.27 15 1 0.33 -0.04 0.16 -0.01 0.08 -0.04 -0.20 0.08 0.01 16 6 -0.03 0.03 -0.07 0.10 0.03 -0.01 0.01 0.01 -0.00 17 1 0.18 -0.05 -0.15 0.18 0.11 0.01 0.12 0.04 -0.02 18 1 -0.15 0.10 -0.15 0.33 0.03 -0.00 0.08 0.02 -0.01 19 1 -0.10 0.08 -0.16 -0.08 0.22 0.00 -0.11 0.12 -0.05 20 6 -0.06 -0.06 -0.02 -0.14 -0.06 0.04 -0.09 -0.10 0.06 21 1 -0.15 -0.15 -0.03 -0.20 -0.01 0.09 -0.05 -0.06 0.07 22 1 -0.09 -0.12 -0.10 -0.04 0.14 0.02 -0.07 -0.07 0.10 23 1 0.09 0.02 -0.11 -0.31 -0.12 0.12 -0.15 -0.14 0.10 24 1 -0.33 0.04 0.16 0.01 -0.08 -0.04 -0.20 0.08 -0.01 25 1 -0.08 0.19 -0.15 -0.01 0.04 0.08 0.14 0.39 -0.27 19 20 21 B A A Frequencies -- 744.3328 768.2431 910.3383 Red. masses -- 2.6385 3.3479 1.8364 Frc consts -- 0.8613 1.1642 0.8966 IR Inten -- 14.1490 24.9559 0.3358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.10 0.08 -0.08 -0.01 0.20 -0.03 0.09 -0.06 2 6 0.01 0.03 -0.07 0.01 0.07 -0.12 -0.06 0.07 0.03 3 6 -0.09 -0.07 -0.04 -0.09 -0.07 -0.05 -0.04 0.01 0.00 4 1 -0.05 -0.03 0.00 0.03 0.03 0.06 0.06 -0.02 -0.02 5 1 -0.16 -0.12 -0.04 -0.20 -0.19 -0.03 0.13 0.04 0.04 6 1 -0.09 -0.07 -0.00 -0.13 -0.13 0.01 -0.12 -0.17 -0.09 7 6 0.15 -0.06 -0.01 0.15 -0.05 -0.02 0.10 -0.05 0.05 8 1 0.12 -0.05 0.01 0.01 -0.01 0.03 0.30 -0.14 -0.07 9 1 0.17 -0.07 -0.01 0.17 -0.09 0.04 0.14 -0.04 -0.12 10 1 0.19 -0.07 -0.00 0.25 -0.12 0.03 -0.09 0.09 -0.06 11 17 -0.00 0.02 -0.00 0.00 0.00 -0.03 0.00 -0.00 0.00 12 6 0.01 0.03 0.07 -0.01 -0.07 -0.12 0.06 -0.07 0.03 13 6 -0.10 0.10 -0.08 0.08 0.01 0.20 0.03 -0.09 -0.06 14 1 -0.11 -0.16 -0.32 0.08 -0.12 0.07 0.01 -0.06 0.29 15 1 0.28 0.25 -0.03 0.26 0.22 0.12 -0.30 -0.09 -0.18 16 6 0.15 -0.06 0.01 -0.15 0.05 -0.02 -0.10 0.05 0.05 17 1 0.19 -0.07 0.00 -0.25 0.12 0.03 0.09 -0.09 -0.06 18 1 0.12 -0.05 -0.01 -0.01 0.01 0.03 -0.30 0.14 -0.07 19 1 0.17 -0.07 0.01 -0.17 0.09 0.04 -0.14 0.04 -0.12 20 6 -0.09 -0.07 0.04 0.09 0.07 -0.05 0.04 -0.01 0.00 21 1 -0.16 -0.12 0.04 0.20 0.19 -0.03 -0.13 -0.04 0.04 22 1 -0.09 -0.07 0.00 0.13 0.13 0.01 0.12 0.17 -0.09 23 1 -0.05 -0.03 -0.00 -0.03 -0.03 0.06 -0.06 0.02 -0.02 24 1 0.28 0.25 0.03 -0.26 -0.22 0.12 0.30 0.09 -0.18 25 1 -0.11 -0.16 0.32 -0.08 0.12 0.07 -0.01 0.06 0.29 22 23 24 B A B Frequencies -- 913.3287 934.9860 936.8024 Red. masses -- 1.6952 1.5650 1.4244 Frc consts -- 0.8331 0.8061 0.7365 IR Inten -- 9.9649 2.5236 2.6080 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.16 -0.03 -0.04 0.02 0.00 0.01 -0.01 2 6 0.01 0.00 -0.04 -0.05 -0.06 -0.03 -0.06 -0.02 -0.01 3 6 -0.00 0.01 -0.03 0.04 0.09 -0.03 0.01 0.08 -0.02 4 1 0.12 0.11 0.09 0.31 0.23 0.15 0.30 0.17 0.11 5 1 -0.09 -0.12 0.01 0.04 -0.11 0.08 0.12 -0.06 0.09 6 1 -0.04 -0.06 0.05 -0.06 -0.11 0.08 -0.13 -0.20 -0.00 7 6 -0.00 0.00 -0.03 -0.02 -0.07 0.00 0.01 -0.08 0.02 8 1 -0.12 0.07 0.05 0.30 -0.02 0.03 0.38 -0.07 0.00 9 1 -0.04 -0.00 0.08 -0.29 0.22 -0.01 -0.21 0.18 -0.05 10 1 0.14 -0.07 0.03 0.15 0.09 -0.02 0.11 0.12 -0.04 11 17 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 12 6 0.01 0.00 0.04 0.05 0.06 -0.03 -0.06 -0.02 0.01 13 6 0.02 -0.04 -0.16 0.03 0.04 0.02 0.00 0.01 0.01 14 1 0.03 0.25 0.17 0.03 0.01 0.02 0.01 0.07 -0.04 15 1 -0.34 0.08 -0.37 0.05 0.04 0.02 0.01 -0.03 0.04 16 6 -0.00 0.00 0.03 0.02 0.07 0.00 0.01 -0.08 -0.02 17 1 0.14 -0.07 -0.03 -0.15 -0.09 -0.02 0.11 0.12 0.04 18 1 -0.12 0.07 -0.05 -0.30 0.02 0.03 0.38 -0.07 -0.00 19 1 -0.04 -0.00 -0.08 0.29 -0.22 -0.01 -0.21 0.18 0.05 20 6 -0.00 0.01 0.03 -0.04 -0.09 -0.03 0.01 0.08 0.02 21 1 -0.09 -0.12 -0.01 -0.04 0.11 0.08 0.12 -0.06 -0.09 22 1 -0.04 -0.06 -0.05 0.06 0.11 0.08 -0.13 -0.20 0.00 23 1 0.12 0.11 -0.09 -0.31 -0.23 0.15 0.30 0.17 -0.11 24 1 -0.34 0.08 0.37 -0.05 -0.04 0.02 0.01 -0.03 -0.04 25 1 0.03 0.25 -0.17 -0.03 -0.01 0.02 0.01 0.07 0.04 25 26 27 B A B Frequencies -- 964.5436 1007.3048 1030.2350 Red. masses -- 1.9069 1.4509 1.2923 Frc consts -- 1.0453 0.8674 0.8081 IR Inten -- 56.5186 1.3650 1.0602 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.01 0.10 0.04 0.01 -0.01 -0.00 0.00 2 6 -0.04 0.12 0.05 -0.01 0.03 0.01 -0.02 0.00 -0.00 3 6 -0.08 -0.02 0.02 -0.06 0.02 0.04 -0.02 0.02 0.08 4 1 -0.02 -0.11 -0.08 0.05 -0.11 -0.09 -0.07 -0.17 -0.14 5 1 0.18 0.09 0.03 0.31 0.15 0.07 0.31 0.25 0.05 6 1 -0.17 -0.22 -0.17 -0.16 -0.23 -0.19 -0.04 -0.08 -0.18 7 6 0.08 -0.00 0.05 0.01 -0.02 -0.04 0.02 -0.02 -0.07 8 1 0.11 -0.11 -0.07 -0.03 0.08 0.08 -0.12 0.12 0.10 9 1 0.27 -0.14 -0.11 -0.12 0.07 0.09 -0.13 0.05 0.14 10 1 -0.19 0.05 -0.04 0.27 -0.06 0.03 0.36 -0.13 0.06 11 17 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.04 0.12 -0.05 0.01 -0.03 0.01 -0.02 0.00 0.00 13 6 0.03 -0.07 -0.01 -0.10 -0.04 0.01 -0.01 -0.00 -0.00 14 1 0.05 0.16 0.07 -0.09 -0.07 -0.22 -0.02 -0.07 0.03 15 1 -0.19 -0.23 0.02 0.11 -0.11 0.13 -0.00 0.02 -0.01 16 6 0.08 -0.00 -0.05 -0.01 0.02 -0.04 0.02 -0.02 0.07 17 1 -0.19 0.05 0.04 -0.27 0.06 0.03 0.36 -0.13 -0.06 18 1 0.11 -0.11 0.07 0.03 -0.08 0.08 -0.12 0.12 -0.10 19 1 0.27 -0.14 0.11 0.12 -0.07 0.09 -0.13 0.05 -0.14 20 6 -0.08 -0.02 -0.02 0.06 -0.02 0.04 -0.02 0.02 -0.08 21 1 0.18 0.09 -0.03 -0.31 -0.15 0.07 0.31 0.25 -0.05 22 1 -0.17 -0.22 0.17 0.16 0.23 -0.19 -0.04 -0.08 0.18 23 1 -0.02 -0.11 0.08 -0.05 0.11 -0.09 -0.07 -0.17 0.14 24 1 -0.19 -0.23 -0.02 -0.11 0.11 0.13 -0.00 0.02 0.01 25 1 0.05 0.16 -0.07 0.09 0.07 -0.22 -0.02 -0.07 -0.03 28 29 30 A A B Frequencies -- 1035.6500 1052.0781 1097.2110 Red. masses -- 1.5693 1.5781 1.5602 Frc consts -- 0.9917 1.0292 1.1067 IR Inten -- 14.3240 0.6900 193.5739 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.03 0.10 -0.01 0.00 -0.01 -0.01 0.05 2 6 0.01 -0.04 -0.01 0.04 0.03 0.03 -0.01 0.04 -0.08 3 6 0.03 -0.01 -0.05 -0.05 -0.01 -0.07 0.05 -0.05 0.06 4 1 0.05 0.12 0.09 0.17 0.14 0.11 -0.27 -0.16 -0.10 5 1 -0.18 -0.14 -0.03 -0.12 -0.21 0.01 -0.05 0.16 -0.08 6 1 0.05 0.07 0.12 -0.14 -0.17 0.05 0.21 0.27 -0.02 7 6 -0.01 0.01 -0.03 -0.02 0.03 0.07 -0.03 -0.06 0.04 8 1 -0.11 0.06 0.03 0.12 -0.10 -0.09 0.29 -0.08 -0.02 9 1 -0.03 -0.00 0.06 0.12 -0.05 -0.12 -0.17 0.15 -0.10 10 1 0.10 -0.06 0.02 -0.33 0.13 -0.05 -0.01 0.15 -0.05 11 17 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.00 12 6 -0.01 0.04 -0.01 -0.04 -0.03 0.03 -0.01 0.04 0.08 13 6 -0.02 -0.14 0.03 -0.10 0.01 0.00 -0.01 -0.01 -0.05 14 1 -0.04 -0.19 0.16 -0.08 -0.02 -0.26 0.01 0.16 -0.06 15 1 -0.16 -0.46 0.19 0.11 -0.08 0.14 -0.08 -0.07 -0.03 16 6 0.01 -0.01 -0.03 0.02 -0.03 0.07 -0.03 -0.06 -0.04 17 1 -0.10 0.06 0.02 0.33 -0.13 -0.05 -0.01 0.15 0.05 18 1 0.11 -0.06 0.03 -0.12 0.10 -0.09 0.29 -0.08 0.02 19 1 0.03 0.00 0.06 -0.12 0.05 -0.12 -0.17 0.15 0.10 20 6 -0.03 0.01 -0.05 0.05 0.01 -0.07 0.05 -0.05 -0.06 21 1 0.18 0.14 -0.03 0.12 0.21 0.01 -0.05 0.16 0.08 22 1 -0.05 -0.07 0.12 0.14 0.17 0.05 0.21 0.27 0.02 23 1 -0.05 -0.12 0.09 -0.17 -0.14 0.11 -0.27 -0.16 0.10 24 1 0.16 0.46 0.19 -0.11 0.08 0.14 -0.08 -0.07 0.03 25 1 0.04 0.19 0.16 0.08 0.02 -0.26 0.01 0.16 0.06 31 32 33 A B A Frequencies -- 1112.8690 1145.5047 1244.4931 Red. masses -- 1.7150 1.4693 1.6273 Frc consts -- 1.2514 1.1360 1.4849 IR Inten -- 58.6821 54.9517 2.8079 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 0.04 -0.02 0.01 -0.00 0.10 0.07 0.01 2 6 0.03 0.05 -0.07 -0.10 -0.04 0.01 -0.08 -0.07 0.02 3 6 0.03 -0.06 0.03 0.05 0.02 -0.00 0.02 0.02 -0.02 4 1 -0.22 -0.13 -0.08 -0.02 0.06 0.04 0.05 0.07 0.04 5 1 -0.10 0.08 -0.08 -0.05 -0.01 -0.01 0.01 -0.05 0.01 6 1 0.17 0.22 -0.01 0.10 0.13 0.10 0.03 0.04 0.09 7 6 -0.05 -0.06 0.05 0.06 0.01 -0.03 0.03 0.03 -0.01 8 1 0.33 -0.09 -0.02 -0.14 0.03 0.00 -0.08 -0.01 -0.03 9 1 -0.23 0.19 -0.12 0.14 -0.11 0.06 0.13 -0.09 0.03 10 1 -0.03 0.19 -0.05 0.08 -0.14 0.03 -0.01 -0.10 0.04 11 17 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.01 12 6 -0.03 -0.05 -0.07 -0.10 -0.04 -0.01 0.08 0.07 0.02 13 6 -0.06 -0.07 0.04 -0.02 0.01 0.00 -0.10 -0.07 0.01 14 1 -0.06 -0.14 -0.04 0.04 0.38 -0.30 -0.12 -0.27 0.05 15 1 0.06 0.11 -0.04 -0.07 -0.28 0.18 0.12 0.47 -0.28 16 6 0.05 0.06 0.05 0.06 0.01 0.03 -0.03 -0.03 -0.01 17 1 0.03 -0.19 -0.05 0.08 -0.14 -0.03 0.01 0.10 0.04 18 1 -0.33 0.09 -0.02 -0.14 0.03 -0.00 0.08 0.01 -0.03 19 1 0.23 -0.19 -0.12 0.14 -0.11 -0.06 -0.13 0.09 0.03 20 6 -0.03 0.06 0.03 0.05 0.02 0.00 -0.02 -0.02 -0.02 21 1 0.10 -0.08 -0.08 -0.05 -0.01 0.01 -0.01 0.05 0.01 22 1 -0.17 -0.22 -0.01 0.10 0.13 -0.10 -0.03 -0.04 0.09 23 1 0.22 0.13 -0.08 -0.02 0.06 -0.04 -0.05 -0.07 0.04 24 1 -0.06 -0.11 -0.04 -0.07 -0.28 -0.18 -0.12 -0.47 -0.28 25 1 0.06 0.14 -0.04 0.04 0.38 0.30 0.12 0.27 0.05 34 35 36 B A A Frequencies -- 1258.8422 1264.7252 1293.8830 Red. masses -- 2.0625 2.2205 2.8697 Frc consts -- 1.9257 2.0926 2.8306 IR Inten -- 13.7063 27.3020 7.3578 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 0.08 -0.01 0.04 -0.07 -0.05 2 6 0.03 0.12 0.14 0.15 0.04 0.11 -0.14 0.14 0.14 3 6 0.00 -0.05 -0.06 -0.05 -0.01 -0.05 0.06 -0.06 -0.05 4 1 -0.09 0.07 0.06 0.04 0.02 0.00 -0.18 0.14 0.13 5 1 -0.24 -0.15 -0.07 -0.11 -0.18 0.01 -0.25 -0.06 -0.12 6 1 0.02 0.02 0.12 -0.12 -0.14 0.02 0.12 0.14 0.21 7 6 -0.02 -0.06 -0.06 -0.05 -0.02 -0.05 0.03 -0.06 -0.05 8 1 0.07 0.12 0.14 -0.01 0.11 0.11 0.10 0.11 0.13 9 1 -0.22 0.09 0.12 -0.23 0.10 0.12 -0.04 -0.02 0.10 10 1 0.27 -0.00 -0.00 0.13 -0.00 -0.00 0.29 -0.02 -0.00 11 17 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.03 0.12 -0.14 -0.15 -0.04 0.11 0.14 -0.14 0.14 13 6 0.01 0.01 -0.00 0.04 -0.08 -0.01 -0.04 0.07 -0.05 14 1 -0.01 -0.10 0.05 0.05 0.16 0.04 -0.04 0.07 -0.20 15 1 -0.04 -0.31 0.19 -0.08 0.32 -0.32 0.04 -0.05 0.05 16 6 -0.02 -0.06 0.06 0.05 0.02 -0.05 -0.03 0.06 -0.05 17 1 0.27 -0.00 0.00 -0.13 0.00 -0.00 -0.29 0.02 -0.00 18 1 0.07 0.12 -0.14 0.01 -0.11 0.11 -0.10 -0.11 0.13 19 1 -0.22 0.09 -0.12 0.23 -0.10 0.12 0.04 0.02 0.10 20 6 0.00 -0.05 0.06 0.05 0.01 -0.05 -0.06 0.06 -0.05 21 1 -0.24 -0.15 0.07 0.11 0.18 0.01 0.25 0.06 -0.12 22 1 0.02 0.02 -0.12 0.12 0.14 0.02 -0.12 -0.14 0.21 23 1 -0.09 0.07 -0.06 -0.04 -0.02 0.00 0.18 -0.14 0.13 24 1 -0.04 -0.31 -0.19 0.08 -0.32 -0.32 -0.04 0.05 0.05 25 1 -0.01 -0.10 -0.05 -0.05 -0.16 0.04 0.04 -0.07 -0.20 37 38 39 B B A Frequencies -- 1317.6622 1373.3865 1413.7229 Red. masses -- 1.9615 1.5134 1.3276 Frc consts -- 2.0065 1.6819 1.5633 IR Inten -- 50.3042 30.8596 0.9471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.05 -0.03 -0.09 -0.09 -0.01 0.10 0.04 2 6 0.17 -0.04 -0.02 0.04 0.04 0.04 -0.05 -0.02 -0.02 3 6 -0.05 0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.00 0.00 4 1 0.10 -0.11 -0.11 -0.02 0.01 0.02 0.02 0.03 0.03 5 1 0.08 -0.06 0.08 -0.02 -0.00 -0.01 -0.00 0.04 -0.02 6 1 -0.11 -0.13 -0.12 -0.02 -0.03 0.01 0.03 0.04 -0.01 7 6 -0.04 0.01 0.00 0.00 -0.02 -0.02 -0.01 0.02 0.01 8 1 -0.04 0.01 0.00 -0.04 0.08 0.09 0.09 -0.08 -0.10 9 1 -0.12 0.08 0.01 -0.10 0.05 0.05 0.09 -0.07 -0.02 10 1 -0.11 0.03 -0.02 -0.02 0.06 -0.05 0.05 -0.10 0.07 11 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.17 -0.04 0.02 0.04 0.04 -0.04 0.05 0.02 -0.02 13 6 -0.05 0.03 -0.05 -0.03 -0.09 0.09 0.01 -0.10 0.04 14 1 -0.01 0.27 -0.28 0.05 0.41 -0.26 0.11 0.58 -0.28 15 1 -0.03 -0.36 0.22 0.11 0.39 -0.18 -0.01 0.01 -0.04 16 6 -0.04 0.01 -0.00 0.00 -0.02 0.02 0.01 -0.02 0.01 17 1 -0.11 0.03 0.02 -0.02 0.06 0.05 -0.05 0.10 0.07 18 1 -0.04 0.01 -0.00 -0.04 0.08 -0.09 -0.09 0.08 -0.10 19 1 -0.12 0.08 -0.01 -0.10 0.05 -0.05 -0.09 0.07 -0.02 20 6 -0.05 0.02 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 21 1 0.08 -0.06 -0.08 -0.02 -0.00 0.01 0.00 -0.04 -0.02 22 1 -0.11 -0.13 0.12 -0.02 -0.03 -0.01 -0.03 -0.04 -0.01 23 1 0.10 -0.11 0.11 -0.02 0.01 -0.02 -0.02 -0.03 0.03 24 1 -0.03 -0.36 -0.22 0.11 0.39 0.18 0.01 -0.01 -0.04 25 1 -0.01 0.27 0.28 0.05 0.41 0.26 -0.11 -0.58 -0.28 40 41 42 A B A Frequencies -- 1429.5056 1430.3986 1445.2265 Red. masses -- 1.2585 1.2394 1.1996 Frc consts -- 1.5152 1.4941 1.4763 IR Inten -- 0.7441 50.5332 1.0430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 2 6 0.03 0.01 0.01 0.02 0.00 0.01 0.01 0.00 -0.01 3 6 -0.06 -0.05 -0.01 -0.06 -0.05 -0.01 0.04 0.04 0.01 4 1 0.29 0.11 0.18 0.30 0.12 0.19 -0.20 -0.13 -0.18 5 1 0.18 0.18 -0.06 0.19 0.20 -0.07 -0.14 -0.19 0.07 6 1 0.11 0.28 -0.05 0.12 0.29 -0.05 -0.09 -0.21 0.03 7 6 -0.06 0.02 -0.01 -0.05 0.02 -0.01 -0.06 0.03 -0.00 8 1 0.28 0.00 -0.05 0.26 -0.00 -0.05 0.31 -0.06 -0.12 9 1 0.13 -0.19 0.06 0.12 -0.18 0.06 0.15 -0.20 0.04 10 1 0.17 -0.10 0.09 0.15 -0.10 0.08 0.20 -0.16 0.14 11 17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.03 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.01 13 6 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 14 1 -0.01 -0.12 0.03 0.00 0.03 -0.06 -0.01 -0.12 -0.03 15 1 -0.04 -0.00 -0.01 -0.02 -0.00 -0.00 -0.08 -0.02 -0.00 16 6 0.06 -0.02 -0.01 -0.05 0.02 0.01 0.06 -0.03 -0.00 17 1 -0.17 0.10 0.09 0.15 -0.10 -0.08 -0.20 0.16 0.14 18 1 -0.28 -0.00 -0.05 0.26 -0.00 0.05 -0.31 0.06 -0.12 19 1 -0.13 0.19 0.06 0.12 -0.18 -0.06 -0.15 0.20 0.04 20 6 0.06 0.05 -0.01 -0.06 -0.05 0.01 -0.04 -0.04 0.01 21 1 -0.18 -0.18 -0.06 0.19 0.20 0.07 0.14 0.19 0.07 22 1 -0.11 -0.28 -0.05 0.12 0.29 0.05 0.09 0.21 0.03 23 1 -0.29 -0.11 0.18 0.30 0.12 -0.19 0.20 0.13 -0.18 24 1 0.04 0.00 -0.01 -0.02 -0.00 0.00 0.08 0.02 -0.00 25 1 0.01 0.12 0.03 0.00 0.03 0.06 0.01 0.12 -0.03 43 44 45 B B A Frequencies -- 1446.5893 1483.4722 1486.2545 Red. masses -- 1.1959 1.0580 1.0551 Frc consts -- 1.4745 1.3719 1.3732 IR Inten -- 20.0949 0.2048 0.2827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 0.02 0.01 -0.02 0.01 0.01 -0.00 2 6 0.01 0.00 -0.00 -0.02 -0.00 -0.01 -0.02 -0.00 -0.00 3 6 0.03 0.04 0.01 -0.01 0.02 0.02 -0.01 0.02 0.02 4 1 -0.18 -0.11 -0.16 0.18 -0.17 -0.17 0.24 -0.20 -0.19 5 1 -0.13 -0.17 0.06 -0.08 -0.20 0.10 -0.13 -0.22 0.10 6 1 -0.08 -0.19 0.02 0.07 0.13 -0.13 0.09 0.17 -0.19 7 6 -0.07 0.04 -0.01 -0.00 -0.02 -0.02 0.00 -0.01 -0.02 8 1 0.35 -0.05 -0.12 0.08 0.21 0.24 0.12 0.20 0.21 9 1 0.16 -0.22 0.06 0.09 -0.16 0.12 0.06 -0.15 0.20 10 1 0.21 -0.18 0.14 -0.07 0.21 -0.12 -0.13 0.13 -0.10 11 17 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.01 0.00 0.00 -0.02 -0.00 0.01 0.02 0.00 -0.00 13 6 -0.00 -0.01 0.01 0.02 0.01 0.02 -0.01 -0.01 -0.00 14 1 0.01 0.06 -0.03 0.01 -0.14 -0.16 -0.00 0.07 0.03 15 1 0.02 0.05 -0.02 -0.21 0.01 -0.07 0.07 -0.01 0.03 16 6 -0.07 0.04 0.01 -0.00 -0.02 0.02 -0.00 0.01 -0.02 17 1 0.21 -0.18 -0.14 -0.07 0.21 0.12 0.13 -0.13 -0.10 18 1 0.35 -0.05 0.12 0.08 0.21 -0.24 -0.12 -0.20 0.21 19 1 0.16 -0.22 -0.06 0.09 -0.16 -0.12 -0.06 0.15 0.20 20 6 0.03 0.04 -0.01 -0.01 0.02 -0.02 0.01 -0.02 0.02 21 1 -0.13 -0.17 -0.06 -0.08 -0.20 -0.10 0.13 0.22 0.10 22 1 -0.08 -0.19 -0.02 0.07 0.13 0.13 -0.09 -0.17 -0.19 23 1 -0.18 -0.11 0.16 0.18 -0.17 0.17 -0.24 0.20 -0.19 24 1 0.02 0.05 0.02 -0.21 0.01 0.07 -0.07 0.01 0.03 25 1 0.01 0.06 0.03 0.01 -0.14 0.16 0.00 -0.07 0.03 46 47 48 B A B Frequencies -- 1496.3781 1502.0514 1504.0782 Red. masses -- 1.0715 1.0517 1.0574 Frc consts -- 1.4136 1.3980 1.4094 IR Inten -- 1.2319 1.6806 15.2158 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.01 0.00 -0.01 0.01 0.01 0.00 2 6 0.02 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.02 3 6 -0.01 -0.00 -0.02 0.02 -0.01 0.02 0.02 -0.01 0.01 4 1 -0.18 0.06 0.03 -0.04 0.12 0.13 -0.21 0.20 0.19 5 1 0.22 0.02 0.03 -0.22 0.21 -0.16 -0.06 0.29 -0.16 6 1 -0.05 -0.05 0.28 -0.04 -0.16 -0.23 -0.10 -0.25 -0.03 7 6 -0.03 -0.01 0.02 0.02 0.01 -0.02 -0.00 -0.00 -0.02 8 1 -0.10 -0.01 0.01 0.15 -0.00 -0.04 0.15 0.15 0.15 9 1 0.10 -0.02 -0.27 -0.12 0.02 0.32 0.03 -0.12 0.24 10 1 0.22 0.18 -0.00 -0.25 -0.23 0.02 -0.18 0.05 -0.07 11 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 12 6 0.02 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.02 13 6 0.02 0.01 0.02 -0.01 -0.00 -0.01 0.01 0.01 -0.00 14 1 0.01 -0.13 -0.25 -0.01 0.00 0.08 0.00 -0.06 -0.08 15 1 -0.26 -0.00 -0.08 0.07 0.00 0.02 -0.09 -0.03 -0.01 16 6 -0.03 -0.01 -0.02 -0.02 -0.01 -0.02 -0.00 -0.00 0.02 17 1 0.22 0.18 0.00 0.25 0.23 0.02 -0.18 0.05 0.07 18 1 -0.10 -0.01 -0.01 -0.15 0.00 -0.04 0.15 0.15 -0.15 19 1 0.10 -0.02 0.27 0.12 -0.02 0.32 0.03 -0.12 -0.24 20 6 -0.01 -0.00 0.02 -0.02 0.01 0.02 0.02 -0.01 -0.01 21 1 0.22 0.02 -0.03 0.22 -0.21 -0.16 -0.06 0.29 0.16 22 1 -0.05 -0.05 -0.28 0.04 0.16 -0.23 -0.10 -0.25 0.03 23 1 -0.18 0.06 -0.03 0.04 -0.12 0.13 -0.21 0.20 -0.19 24 1 -0.26 -0.00 0.08 -0.07 -0.00 0.02 -0.09 -0.03 0.01 25 1 0.01 -0.13 0.25 0.01 -0.00 0.08 0.00 -0.06 0.08 49 50 51 A A B Frequencies -- 1507.1523 1511.2229 1513.1650 Red. masses -- 1.0806 1.0770 1.0664 Frc consts -- 1.4462 1.4492 1.4386 IR Inten -- 2.1359 29.6060 21.3974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.02 0.02 -0.04 -0.02 -0.01 0.03 2 6 0.00 -0.03 -0.02 0.01 -0.00 -0.02 -0.00 -0.01 -0.01 3 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.02 4 1 -0.18 0.12 0.11 -0.17 0.05 0.03 -0.09 -0.01 -0.03 5 1 0.07 0.16 -0.06 0.17 0.03 0.02 0.23 -0.06 0.08 6 1 -0.07 -0.14 0.10 -0.05 -0.06 0.22 -0.01 0.04 0.25 7 6 -0.01 -0.01 -0.01 -0.02 -0.00 -0.00 -0.01 -0.01 -0.01 8 1 0.07 0.23 0.26 0.11 0.07 0.08 0.05 0.17 0.19 9 1 0.13 -0.18 0.09 0.08 -0.12 0.04 0.12 -0.15 0.03 10 1 -0.07 0.26 -0.13 0.01 0.07 -0.03 0.00 0.21 -0.09 11 17 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 0.03 -0.02 -0.01 0.00 -0.02 -0.00 -0.01 0.01 13 6 0.02 -0.01 0.03 -0.02 -0.02 -0.04 -0.02 -0.01 -0.03 14 1 0.02 -0.08 -0.21 -0.01 0.21 0.36 -0.02 0.17 0.28 15 1 -0.21 0.02 -0.07 0.38 -0.01 0.12 0.29 -0.02 0.10 16 6 0.01 0.01 -0.01 0.02 0.00 -0.00 -0.01 -0.01 0.01 17 1 0.07 -0.26 -0.13 -0.01 -0.07 -0.03 0.00 0.21 0.09 18 1 -0.07 -0.23 0.26 -0.11 -0.07 0.08 0.05 0.17 -0.19 19 1 -0.13 0.18 0.09 -0.08 0.12 0.04 0.12 -0.15 -0.03 20 6 -0.01 0.00 -0.00 0.00 0.00 -0.02 -0.01 0.00 0.02 21 1 -0.07 -0.16 -0.06 -0.17 -0.03 0.02 0.23 -0.06 -0.08 22 1 0.07 0.14 0.10 0.05 0.06 0.22 -0.01 0.04 -0.25 23 1 0.18 -0.12 0.11 0.17 -0.05 0.03 -0.09 -0.01 0.03 24 1 0.21 -0.02 -0.07 -0.38 0.01 0.12 0.29 -0.02 -0.10 25 1 -0.02 0.08 -0.21 0.01 -0.21 0.36 -0.02 0.17 -0.28 52 53 54 B A A Frequencies -- 1527.0445 1527.4933 3060.0007 Red. masses -- 1.0611 1.0663 1.0427 Frc consts -- 1.4579 1.4659 5.7523 IR Inten -- 8.3536 10.1941 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.00 0.00 2 6 -0.00 0.02 -0.01 -0.00 0.02 -0.01 0.00 -0.00 0.00 3 6 -0.02 -0.00 -0.02 -0.02 -0.00 -0.02 -0.02 -0.03 0.01 4 1 -0.08 -0.05 -0.07 -0.08 -0.06 -0.08 0.03 0.38 -0.37 5 1 0.27 -0.11 0.11 0.29 -0.13 0.13 -0.06 0.10 0.22 6 1 0.01 0.09 0.30 0.02 0.12 0.32 0.22 -0.12 0.02 7 6 0.03 0.01 -0.01 0.03 0.01 -0.01 -0.01 0.01 -0.01 8 1 0.11 -0.04 -0.07 0.10 -0.02 -0.04 0.01 -0.19 0.16 9 1 -0.16 0.08 0.29 -0.15 0.07 0.28 0.08 0.08 0.03 10 1 -0.26 -0.24 0.02 -0.26 -0.20 0.01 0.02 -0.04 -0.11 11 17 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 0.02 0.01 0.00 -0.02 -0.01 -0.00 0.00 0.00 13 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 -0.00 0.00 14 1 0.00 -0.09 -0.08 0.01 -0.04 -0.11 -0.01 0.00 -0.00 15 1 -0.11 0.01 -0.05 -0.10 -0.02 -0.01 0.00 -0.00 -0.00 16 6 0.03 0.01 0.01 -0.03 -0.01 -0.01 0.01 -0.01 -0.01 17 1 -0.26 -0.24 -0.02 0.26 0.20 0.01 -0.02 0.04 -0.11 18 1 0.11 -0.04 0.07 -0.10 0.02 -0.04 -0.01 0.19 0.16 19 1 -0.16 0.08 -0.29 0.15 -0.07 0.28 -0.08 -0.08 0.03 20 6 -0.02 -0.00 0.02 0.02 0.00 -0.02 0.02 0.03 0.01 21 1 0.27 -0.11 -0.11 -0.29 0.13 0.13 0.06 -0.10 0.22 22 1 0.01 0.09 -0.30 -0.02 -0.12 0.32 -0.22 0.12 0.02 23 1 -0.08 -0.05 0.07 0.08 0.06 -0.08 -0.03 -0.38 -0.37 24 1 -0.11 0.01 0.05 0.10 0.02 -0.01 -0.00 0.00 -0.00 25 1 0.00 -0.09 0.08 -0.01 0.04 -0.11 0.01 -0.00 -0.00 55 56 57 B A B Frequencies -- 3060.1501 3066.8010 3067.2341 Red. masses -- 1.0426 1.0428 1.0428 Frc consts -- 5.7527 5.7785 5.7803 IR Inten -- 0.8384 0.1757 3.0595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.02 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 4 1 0.03 0.38 -0.37 0.01 0.17 -0.16 0.01 0.17 -0.16 5 1 -0.06 0.10 0.22 -0.03 0.05 0.11 -0.03 0.05 0.11 6 1 0.22 -0.12 0.02 0.11 -0.06 0.01 0.11 -0.06 0.01 7 6 -0.01 0.01 -0.01 0.02 -0.03 0.01 0.02 -0.03 0.01 8 1 0.01 -0.19 0.16 -0.02 0.39 -0.34 -0.02 0.39 -0.34 9 1 0.08 0.08 0.03 -0.17 -0.18 -0.06 -0.17 -0.18 -0.06 10 1 0.02 -0.04 -0.11 -0.05 0.09 0.24 -0.05 0.09 0.24 11 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 14 1 -0.02 0.00 -0.00 0.08 -0.01 0.00 -0.03 0.00 0.00 15 1 0.01 -0.01 -0.01 -0.03 0.06 0.08 0.03 -0.05 -0.07 16 6 -0.01 0.01 0.01 -0.02 0.03 0.01 0.02 -0.03 -0.01 17 1 0.02 -0.04 0.11 0.05 -0.09 0.24 -0.05 0.09 -0.24 18 1 0.01 -0.19 -0.16 0.02 -0.39 -0.34 -0.02 0.39 0.34 19 1 0.08 0.08 -0.03 0.17 0.18 -0.06 -0.17 -0.18 0.06 20 6 -0.02 -0.03 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.00 21 1 -0.06 0.10 -0.22 0.03 -0.05 0.11 -0.03 0.05 -0.11 22 1 0.22 -0.12 -0.02 -0.11 0.06 0.01 0.11 -0.06 -0.01 23 1 0.03 0.38 0.37 -0.01 -0.17 -0.16 0.01 0.17 0.16 24 1 0.01 -0.01 0.01 0.03 -0.06 0.08 0.03 -0.05 0.07 25 1 -0.02 0.00 0.00 -0.08 0.01 0.00 -0.03 0.00 -0.00 58 59 60 B A A Frequencies -- 3080.1249 3084.8720 3123.5463 Red. masses -- 1.0616 1.0613 1.1039 Frc consts -- 5.9338 5.9509 6.3455 IR Inten -- 8.9483 1.9211 1.5204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 0.02 0.02 -0.04 0.06 -0.02 0.02 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 0.03 -0.03 -0.00 -0.03 0.03 -0.00 -0.01 0.01 5 1 -0.01 0.01 0.02 0.00 -0.01 -0.02 -0.00 0.00 0.00 6 1 0.02 -0.01 0.00 -0.02 0.01 -0.00 0.02 -0.01 0.00 7 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.01 8 1 -0.00 0.03 -0.03 0.00 -0.08 0.07 0.00 -0.05 0.05 9 1 -0.04 -0.04 -0.01 0.02 0.03 0.01 -0.06 -0.06 -0.02 10 1 -0.01 0.02 0.04 0.01 -0.02 -0.05 -0.01 0.02 0.04 11 17 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 -0.01 -0.02 -0.04 -0.02 -0.02 -0.04 -0.06 0.02 0.02 14 1 0.34 -0.04 0.01 0.40 -0.05 0.02 0.56 -0.06 0.04 15 1 -0.19 0.32 0.48 -0.17 0.30 0.44 0.11 -0.21 -0.32 16 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.01 17 1 -0.01 0.02 -0.04 -0.01 0.02 -0.05 0.01 -0.02 0.04 18 1 -0.00 0.03 0.03 -0.00 0.08 0.07 -0.00 0.05 0.05 19 1 -0.04 -0.04 0.01 -0.02 -0.03 0.01 0.06 0.06 -0.02 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 -0.01 0.01 -0.02 -0.00 0.01 -0.02 0.00 -0.00 0.00 22 1 0.02 -0.01 -0.00 0.02 -0.01 -0.00 -0.02 0.01 0.00 23 1 0.00 0.03 0.03 0.00 0.03 0.03 0.00 0.01 0.01 24 1 -0.19 0.32 -0.48 0.17 -0.30 0.44 -0.11 0.21 -0.32 25 1 0.34 -0.04 -0.01 -0.40 0.05 0.02 -0.56 0.06 0.04 61 62 63 B A B Frequencies -- 3135.8501 3136.1280 3138.2042 Red. masses -- 1.0939 1.0921 1.1004 Frc consts -- 6.3380 6.3287 6.3852 IR Inten -- 4.1987 5.1118 21.8408 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.00 -0.00 0.00 -0.05 0.02 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.02 0.02 -0.05 -0.02 0.02 -0.05 -0.01 0.01 -0.03 4 1 -0.02 -0.24 0.23 -0.03 -0.27 0.25 -0.01 -0.12 0.12 5 1 -0.10 0.17 0.33 -0.11 0.19 0.36 -0.05 0.09 0.18 6 1 0.31 -0.16 0.02 0.34 -0.17 0.02 0.14 -0.07 0.01 7 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.00 8 1 -0.01 0.09 -0.08 -0.00 0.07 -0.06 0.00 -0.06 0.06 9 1 0.09 0.09 0.04 0.07 0.07 0.03 -0.07 -0.07 -0.03 10 1 0.03 -0.05 -0.12 0.03 -0.05 -0.12 -0.00 0.01 0.02 11 17 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.05 0.02 0.02 14 1 -0.22 0.02 -0.01 0.01 -0.00 -0.00 0.53 -0.06 0.03 15 1 -0.04 0.07 0.11 0.00 -0.00 -0.01 0.08 -0.16 -0.24 16 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 0.01 0.00 17 1 0.03 -0.05 0.12 -0.03 0.05 -0.12 -0.00 0.01 -0.02 18 1 -0.01 0.09 0.08 0.00 -0.07 -0.06 0.00 -0.06 -0.06 19 1 0.09 0.09 -0.04 -0.07 -0.07 0.03 -0.07 -0.07 0.03 20 6 -0.02 0.02 0.05 0.02 -0.02 -0.05 -0.01 0.01 0.03 21 1 -0.10 0.17 -0.33 0.11 -0.19 0.36 -0.05 0.09 -0.18 22 1 0.31 -0.16 -0.02 -0.34 0.17 0.02 0.14 -0.07 -0.01 23 1 -0.02 -0.24 -0.23 0.03 0.27 0.25 -0.01 -0.12 -0.12 24 1 -0.04 0.07 -0.11 -0.00 0.00 -0.01 0.08 -0.16 0.24 25 1 -0.22 0.02 0.01 -0.01 0.00 -0.00 0.53 -0.06 -0.03 64 65 66 B A A Frequencies -- 3142.2227 3142.2767 3172.2706 Red. masses -- 1.0933 1.0932 1.1063 Frc consts -- 6.3603 6.3596 6.5592 IR Inten -- 15.7144 5.1464 2.8074 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.05 0.04 0.03 4 1 -0.01 -0.07 0.06 -0.01 -0.08 0.08 -0.01 -0.00 0.02 5 1 -0.02 0.03 0.06 -0.03 0.05 0.09 0.11 -0.20 -0.42 6 1 0.09 -0.04 0.01 0.10 -0.05 0.01 0.45 -0.23 0.04 7 6 0.03 0.03 -0.04 0.03 0.03 -0.04 -0.00 -0.01 -0.01 8 1 0.02 -0.27 0.23 0.02 -0.28 0.24 -0.00 0.01 -0.01 9 1 -0.24 -0.23 -0.10 -0.25 -0.24 -0.10 0.06 0.05 0.02 10 1 -0.09 0.17 0.38 -0.08 0.17 0.38 -0.01 0.02 0.05 11 17 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.19 0.02 -0.01 -0.10 0.01 -0.01 -0.00 0.00 -0.00 15 1 -0.02 0.04 0.06 -0.02 0.03 0.05 -0.00 0.00 0.00 16 6 0.03 0.03 0.04 -0.03 -0.03 -0.04 0.00 0.01 -0.01 17 1 -0.09 0.17 -0.38 0.08 -0.17 0.38 0.01 -0.02 0.05 18 1 0.02 -0.27 -0.23 -0.02 0.28 0.24 0.00 -0.01 -0.01 19 1 -0.24 -0.23 0.10 0.25 0.24 -0.10 -0.06 -0.05 0.02 20 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.05 -0.04 0.03 21 1 -0.02 0.03 -0.06 0.03 -0.05 0.09 -0.11 0.20 -0.42 22 1 0.09 -0.04 -0.01 -0.10 0.05 0.01 -0.45 0.23 0.04 23 1 -0.01 -0.07 -0.06 0.01 0.08 0.08 0.01 0.00 0.02 24 1 -0.02 0.04 -0.06 0.02 -0.03 0.05 0.00 -0.00 0.00 25 1 -0.19 0.02 0.01 0.10 -0.01 -0.01 0.00 -0.00 -0.00 67 68 69 B B A Frequencies -- 3172.3404 3174.2548 3174.3800 Red. masses -- 1.1063 1.1056 1.1055 Frc consts -- 6.5595 6.5633 6.5631 IR Inten -- 17.4630 15.2961 9.7709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 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 -0.05 0.04 0.03 -0.00 0.00 -0.00 0.01 -0.00 -0.01 4 1 -0.01 -0.00 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.00 5 1 0.11 -0.20 -0.42 -0.00 0.00 0.00 -0.02 0.03 0.07 6 1 0.46 -0.23 0.04 0.02 -0.01 0.00 -0.06 0.03 -0.00 7 6 -0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 8 1 0.00 0.01 -0.00 -0.00 0.01 -0.02 -0.00 0.01 -0.02 9 1 0.00 -0.00 0.00 0.36 0.36 0.13 0.36 0.35 0.13 10 1 0.01 -0.01 -0.02 -0.10 0.17 0.42 -0.10 0.17 0.42 11 17 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 14 1 0.02 -0.00 0.00 0.06 -0.01 0.00 0.04 -0.00 0.00 15 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 16 6 -0.00 0.00 -0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 17 1 0.01 -0.01 0.02 -0.10 0.17 -0.42 0.10 -0.17 0.42 18 1 0.00 0.01 0.00 -0.00 0.01 0.02 0.00 -0.01 -0.02 19 1 0.00 -0.00 -0.00 0.36 0.36 -0.13 -0.36 -0.35 0.13 20 6 -0.05 0.04 -0.03 -0.00 0.00 0.00 -0.01 0.00 -0.01 21 1 0.11 -0.20 0.42 -0.00 0.00 -0.00 0.02 -0.03 0.07 22 1 0.46 -0.23 -0.04 0.02 -0.01 -0.00 0.06 -0.03 -0.00 23 1 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.00 24 1 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 25 1 0.02 -0.00 -0.00 0.06 -0.01 -0.00 -0.04 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 17 and mass 34.96885 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Molecular mass: 147.09405 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 850.341675 1809.113233 1848.728206 X -0.002197 0.000000 0.999998 Y 0.999998 0.000000 0.002197 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10186 0.04788 0.04685 Rotational constants (GHZ): 2.12237 0.99758 0.97621 Zero-point vibrational energy 592867.5 (Joules/Mol) 141.69874 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.03 237.06 266.29 300.53 342.32 (Kelvin) 347.06 370.75 378.43 402.34 415.43 450.56 522.02 570.98 578.68 605.71 624.85 678.74 817.20 1070.93 1105.33 1309.77 1314.08 1345.24 1347.85 1387.76 1449.29 1482.28 1490.07 1513.71 1578.64 1601.17 1648.13 1790.55 1811.19 1819.66 1861.61 1895.82 1976.00 2034.03 2056.74 2058.02 2079.36 2081.32 2134.39 2138.39 2152.95 2161.12 2164.03 2168.46 2174.31 2177.11 2197.08 2197.72 4402.66 4402.87 4412.44 4413.07 4431.61 4438.44 4494.09 4511.79 4512.19 4515.18 4520.96 4521.04 4564.19 4564.29 4567.04 4567.22 Zero-point correction= 0.225811 (Hartree/Particle) Thermal correction to Energy= 0.237169 Thermal correction to Enthalpy= 0.238113 Thermal correction to Gibbs Free Energy= 0.190871 Sum of electronic and zero-point Energies= -774.274570 Sum of electronic and thermal Energies= -774.263213 Sum of electronic and thermal Enthalpies= -774.262269 Sum of electronic and thermal Free Energies= -774.309511 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.826 43.381 99.429 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.868 Rotational 0.889 2.981 28.055 Vibrational 147.048 37.420 30.506 Vibration 1 0.597 1.973 4.396 Vibration 2 0.623 1.886 2.494 Vibration 3 0.631 1.860 2.277 Vibration 4 0.642 1.827 2.053 Vibration 5 0.656 1.783 1.818 Vibration 6 0.658 1.777 1.794 Vibration 7 0.667 1.750 1.677 Vibration 8 0.670 1.741 1.642 Vibration 9 0.680 1.711 1.536 Vibration 10 0.685 1.695 1.481 Vibration 11 0.701 1.649 1.346 Vibration 12 0.737 1.549 1.110 Vibration 13 0.763 1.477 0.974 Vibration 14 0.768 1.465 0.955 Vibration 15 0.783 1.425 0.889 Vibration 16 0.795 1.395 0.845 Vibration 17 0.829 1.313 0.733 Vibration 18 0.924 1.101 0.508 Q Log10(Q) Ln(Q) Total Bot 0.160560D-87 -87.794363 -202.153991 Total V=0 0.117908D+17 16.071544 37.006097 Vib (Bot) 0.758593-101 -101.119991 -232.837384 Vib (Bot) 1 0.333657D+01 0.523300 1.204944 Vib (Bot) 2 0.122515D+01 0.088188 0.203061 Vib (Bot) 3 0.108327D+01 0.034736 0.079982 Vib (Bot) 4 0.951290D+00 -0.021687 -0.049936 Vib (Bot) 5 0.824907D+00 -0.083595 -0.192485 Vib (Bot) 6 0.812422D+00 -0.090218 -0.207735 Vib (Bot) 7 0.754614D+00 -0.122275 -0.281549 Vib (Bot) 8 0.737356D+00 -0.132323 -0.304684 Vib (Bot) 9 0.687655D+00 -0.162629 -0.374468 Vib (Bot) 10 0.662767D+00 -0.178639 -0.411332 Vib (Bot) 11 0.602718D+00 -0.219886 -0.506306 Vib (Bot) 12 0.504225D+00 -0.297375 -0.684732 Vib (Bot) 13 0.450155D+00 -0.346638 -0.798163 Vib (Bot) 14 0.442439D+00 -0.354147 -0.815453 Vib (Bot) 15 0.416772D+00 -0.380102 -0.875217 Vib (Bot) 16 0.399856D+00 -0.398097 -0.916652 Vib (Bot) 17 0.357022D+00 -0.447306 -1.029959 Vib (Bot) 18 0.271507D+00 -0.566220 -1.303769 Vib (V=0) 0.557077D+03 2.745915 6.322704 Vib (V=0) 1 0.387383D+01 0.588140 1.354243 Vib (V=0) 2 0.182325D+01 0.260846 0.600620 Vib (V=0) 3 0.169309D+01 0.228681 0.526557 Vib (V=0) 4 0.157469D+01 0.197194 0.454057 Vib (V=0) 5 0.146461D+01 0.165722 0.381589 Vib (V=0) 6 0.145395D+01 0.162551 0.374287 Vib (V=0) 7 0.140523D+01 0.147748 0.340201 Vib (V=0) 8 0.139090D+01 0.143294 0.329947 Vib (V=0) 9 0.135022D+01 0.130404 0.300266 Vib (V=0) 10 0.133022D+01 0.123922 0.285342 Vib (V=0) 11 0.128312D+01 0.108266 0.249291 Vib (V=0) 12 0.121010D+01 0.082822 0.190704 Vib (V=0) 13 0.117278D+01 0.069218 0.159381 Vib (V=0) 14 0.116765D+01 0.067312 0.154990 Vib (V=0) 15 0.115092D+01 0.061046 0.140563 Vib (V=0) 16 0.114022D+01 0.056990 0.131223 Vib (V=0) 17 0.111438D+01 0.047034 0.108299 Vib (V=0) 18 0.106896D+01 0.028962 0.066687 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.701208D+08 7.845847 18.065729 Rotational 0.301843D+06 5.479782 12.617664 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047709 0.000018438 0.000016484 2 6 0.000007843 -0.000039689 -0.000021586 3 6 -0.000008341 -0.000004106 0.000012979 4 1 0.000003954 0.000005468 0.000000996 5 1 0.000003462 0.000004016 -0.000006701 6 1 -0.000002413 0.000001802 -0.000004486 7 6 -0.000004629 0.000024932 0.000013142 8 1 -0.000003306 0.000000387 0.000001110 9 1 0.000003452 -0.000003736 -0.000002439 10 1 0.000001027 -0.000003785 -0.000003653 11 17 0.000001162 0.000007956 -0.000015217 12 6 -0.000007672 0.000040862 0.000019343 13 6 -0.000048091 -0.000021054 -0.000011480 14 1 0.000007725 -0.000002889 0.000003606 15 1 0.000006008 -0.000002165 0.000004361 16 6 0.000004574 -0.000025309 -0.000012422 17 1 -0.000000818 0.000005218 0.000000912 18 1 0.000003167 -0.000001335 0.000000704 19 1 -0.000003363 0.000004349 0.000001268 20 6 0.000006459 -0.000008778 0.000011666 21 1 -0.000002380 0.000003394 -0.000007472 22 1 0.000003039 0.000002485 -0.000003713 23 1 -0.000003696 -0.000003698 -0.000004381 24 1 -0.000006609 -0.000001950 0.000003509 25 1 -0.000008266 -0.000000811 0.000003471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048091 RMS 0.000013238 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033746 RMS 0.000005159 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 --- 0.00208 0.00275 0.00308 0.00353 0.00388 Eigenvalues --- 0.00529 0.00536 0.01970 0.02719 0.03038 Eigenvalues --- 0.03916 0.04097 0.04259 0.04308 0.04343 Eigenvalues --- 0.04359 0.04684 0.04697 0.04818 0.04826 Eigenvalues --- 0.05183 0.05679 0.06298 0.06659 0.07260 Eigenvalues --- 0.07496 0.07801 0.09389 0.09425 0.10386 Eigenvalues --- 0.10436 0.10885 0.12741 0.12756 0.13119 Eigenvalues --- 0.13129 0.14441 0.14609 0.14935 0.15330 Eigenvalues --- 0.15597 0.15654 0.15775 0.16684 0.18241 Eigenvalues --- 0.19499 0.24972 0.25837 0.27190 0.29317 Eigenvalues --- 0.29498 0.32187 0.32528 0.33780 0.33783 Eigenvalues --- 0.33838 0.33897 0.33993 0.34017 0.34609 Eigenvalues --- 0.34669 0.34819 0.34857 0.34961 0.34964 Eigenvalues --- 0.35377 0.35381 0.35479 0.35483 Angle between quadratic step and forces= 60.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009661 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.31D-10 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88669 -0.00001 0.00000 -0.00005 -0.00005 2.88664 R2 2.89220 0.00003 0.00000 0.00017 0.00017 2.89236 R3 2.07234 -0.00000 0.00000 -0.00002 -0.00002 2.07232 R4 2.06621 -0.00001 0.00000 -0.00003 -0.00003 2.06618 R5 2.85556 -0.00000 0.00000 0.00000 0.00000 2.85557 R6 2.85950 0.00002 0.00000 0.00012 0.00012 2.85961 R7 3.84890 -0.00001 0.00000 -0.00031 -0.00031 3.84858 R8 2.07471 0.00001 0.00000 0.00002 0.00002 2.07472 R9 2.06450 -0.00001 0.00000 -0.00002 -0.00002 2.06448 R10 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R11 2.07420 -0.00000 0.00000 -0.00002 -0.00002 2.07418 R12 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R13 2.06419 -0.00000 0.00000 -0.00001 -0.00001 2.06418 R14 3.84890 -0.00001 0.00000 -0.00031 -0.00031 3.84858 R15 2.88669 -0.00001 0.00000 -0.00005 -0.00005 2.88664 R16 2.85950 0.00002 0.00000 0.00012 0.00012 2.85961 R17 2.85556 -0.00000 0.00000 0.00000 0.00000 2.85557 R18 2.06621 -0.00001 0.00000 -0.00003 -0.00003 2.06618 R19 2.07234 -0.00000 0.00000 -0.00002 -0.00002 2.07232 R20 2.06419 -0.00000 0.00000 -0.00001 -0.00001 2.06418 R21 2.07420 -0.00000 0.00000 -0.00002 -0.00002 2.07418 R22 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R23 2.06450 -0.00001 0.00000 -0.00002 -0.00002 2.06448 R24 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R25 2.07471 0.00001 0.00000 0.00002 0.00002 2.07472 A1 1.94969 -0.00000 0.00000 -0.00005 -0.00005 1.94964 A2 1.87012 0.00000 0.00000 0.00002 0.00002 1.87014 A3 1.91471 0.00000 0.00000 0.00003 0.00003 1.91474 A4 1.92152 -0.00000 0.00000 -0.00005 -0.00005 1.92147 A5 1.93504 -0.00000 0.00000 -0.00004 -0.00004 1.93500 A6 1.86996 0.00000 0.00000 0.00009 0.00009 1.87006 A7 2.01112 0.00000 0.00000 0.00001 0.00001 2.01113 A8 2.02450 0.00000 0.00000 -0.00003 -0.00003 2.02447 A9 1.73374 -0.00000 0.00000 0.00006 0.00006 1.73379 A10 1.99693 -0.00000 0.00000 -0.00008 -0.00008 1.99685 A11 1.83087 0.00000 0.00000 0.00008 0.00008 1.83095 A12 1.81991 -0.00000 0.00000 -0.00000 -0.00000 1.81991 A13 1.86107 0.00000 0.00000 -0.00000 -0.00000 1.86107 A14 1.95511 0.00001 0.00000 0.00004 0.00004 1.95515 A15 1.95692 -0.00001 0.00000 -0.00002 -0.00002 1.95690 A16 1.88227 -0.00000 0.00000 -0.00005 -0.00005 1.88222 A17 1.88706 0.00000 0.00000 -0.00001 -0.00001 1.88705 A18 1.91780 0.00000 0.00000 0.00004 0.00004 1.91784 A19 1.86221 0.00001 0.00000 0.00008 0.00008 1.86229 A20 1.97180 -0.00001 0.00000 -0.00008 -0.00008 1.97172 A21 1.94750 -0.00000 0.00000 -0.00005 -0.00005 1.94745 A22 1.88751 0.00000 0.00000 0.00002 0.00002 1.88752 A23 1.88274 0.00000 0.00000 0.00005 0.00005 1.88279 A24 1.90855 0.00000 0.00000 0.00000 0.00000 1.90855 A25 1.64836 0.00001 0.00000 0.00007 0.00007 1.64842 A26 1.73374 -0.00000 0.00000 0.00006 0.00006 1.73379 A27 1.81991 -0.00000 0.00000 -0.00000 -0.00000 1.81991 A28 1.83087 0.00000 0.00000 0.00008 0.00008 1.83095 A29 2.02450 0.00000 0.00000 -0.00003 -0.00003 2.02447 A30 2.01112 0.00000 0.00000 0.00001 0.00001 2.01113 A31 1.99693 -0.00000 0.00000 -0.00008 -0.00008 1.99685 A32 1.94969 -0.00000 0.00000 -0.00005 -0.00005 1.94964 A33 1.93504 -0.00000 0.00000 -0.00004 -0.00004 1.93500 A34 1.92152 -0.00000 0.00000 -0.00005 -0.00005 1.92147 A35 1.91471 0.00000 0.00000 0.00003 0.00003 1.91474 A36 1.87012 0.00000 0.00000 0.00002 0.00002 1.87014 A37 1.86996 0.00000 0.00000 0.00009 0.00009 1.87006 A38 1.94750 -0.00000 0.00000 -0.00005 -0.00005 1.94745 A39 1.86221 0.00001 0.00000 0.00008 0.00008 1.86229 A40 1.97180 -0.00001 0.00000 -0.00008 -0.00008 1.97172 A41 1.88274 0.00000 0.00000 0.00005 0.00005 1.88279 A42 1.90855 0.00000 0.00000 0.00000 0.00000 1.90855 A43 1.88751 0.00000 0.00000 0.00002 0.00002 1.88752 A44 1.95511 0.00001 0.00000 0.00004 0.00004 1.95515 A45 1.95692 -0.00001 0.00000 -0.00002 -0.00002 1.95690 A46 1.86107 0.00000 0.00000 -0.00000 -0.00000 1.86107 A47 1.91780 0.00000 0.00000 0.00004 0.00004 1.91784 A48 1.88227 -0.00000 0.00000 -0.00005 -0.00005 1.88222 A49 1.88706 0.00000 0.00000 -0.00001 -0.00001 1.88705 D1 2.62450 0.00000 0.00000 0.00007 0.00007 2.62457 D2 -1.25759 -0.00000 0.00000 -0.00008 -0.00008 -1.25767 D3 0.67949 -0.00000 0.00000 -0.00006 -0.00006 0.67943 D4 -1.55284 0.00000 0.00000 -0.00001 -0.00001 -1.55285 D5 0.84825 -0.00000 0.00000 -0.00016 -0.00016 0.84809 D6 2.78533 -0.00000 0.00000 -0.00014 -0.00014 2.78519 D7 0.47149 0.00000 0.00000 0.00013 0.00013 0.47162 D8 2.87258 0.00000 0.00000 -0.00002 -0.00002 2.87256 D9 -1.47353 -0.00000 0.00000 0.00000 0.00000 -1.47353 D10 -1.00266 -0.00000 0.00000 0.00014 0.00014 -1.00252 D11 1.13880 -0.00000 0.00000 0.00011 0.00011 1.13891 D12 -3.07824 0.00000 0.00000 0.00018 0.00018 -3.07806 D13 -3.07824 0.00000 0.00000 0.00018 0.00018 -3.07806 D14 -0.93678 0.00000 0.00000 0.00015 0.00015 -0.93663 D15 1.12937 0.00000 0.00000 0.00022 0.00022 1.12959 D16 1.13880 -0.00000 0.00000 0.00011 0.00011 1.13891 D17 -3.00293 -0.00000 0.00000 0.00009 0.00009 -3.00284 D18 -0.93678 0.00000 0.00000 0.00015 0.00015 -0.93663 D19 1.19439 0.00000 0.00000 0.00005 0.00005 1.19444 D20 -3.03344 -0.00000 0.00000 0.00001 0.00001 -3.03343 D21 -0.86777 0.00000 0.00000 0.00007 0.00007 -0.86770 D22 -1.21842 -0.00000 0.00000 0.00018 0.00018 -1.21825 D23 0.83693 -0.00000 0.00000 0.00014 0.00014 0.83707 D24 3.00260 0.00000 0.00000 0.00020 0.00020 3.00280 D25 3.08138 0.00000 0.00000 0.00017 0.00017 3.08155 D26 -1.14646 0.00000 0.00000 0.00013 0.00013 -1.14633 D27 1.01922 0.00000 0.00000 0.00019 0.00019 1.01941 D28 -1.27076 0.00000 0.00000 -0.00000 -0.00000 -1.27076 D29 0.80108 0.00000 0.00000 0.00002 0.00002 0.80110 D30 2.95997 -0.00000 0.00000 -0.00008 -0.00008 2.95990 D31 1.13629 -0.00000 0.00000 -0.00011 -0.00011 1.13618 D32 -3.07505 0.00000 0.00000 -0.00009 -0.00009 -3.07514 D33 -0.91616 -0.00000 0.00000 -0.00018 -0.00018 -0.91634 D34 3.12614 0.00000 0.00000 -0.00005 -0.00005 3.12608 D35 -1.08521 0.00000 0.00000 -0.00003 -0.00003 -1.08524 D36 1.07369 -0.00000 0.00000 -0.00013 -0.00013 1.07356 D37 -0.23375 -0.00000 0.00000 -0.00000 -0.00000 -0.23375 D38 -2.31748 -0.00001 0.00000 -0.00007 -0.00007 -2.31755 D39 1.86082 -0.00000 0.00000 -0.00001 -0.00001 1.86080 D40 -0.23375 -0.00000 0.00000 -0.00000 -0.00000 -0.23375 D41 1.86082 -0.00000 0.00000 -0.00001 -0.00001 1.86080 D42 -2.31748 -0.00001 0.00000 -0.00007 -0.00007 -2.31755 D43 0.67949 -0.00000 0.00000 -0.00006 -0.00006 0.67943 D44 -1.47353 -0.00000 0.00000 0.00000 0.00000 -1.47353 D45 2.78533 -0.00000 0.00000 -0.00014 -0.00014 2.78519 D46 -1.25759 -0.00000 0.00000 -0.00008 -0.00008 -1.25767 D47 2.87258 0.00000 0.00000 -0.00002 -0.00002 2.87256 D48 0.84825 -0.00000 0.00000 -0.00016 -0.00016 0.84809 D49 2.62450 0.00000 0.00000 0.00007 0.00007 2.62457 D50 0.47149 0.00000 0.00000 0.00013 0.00013 0.47162 D51 -1.55284 0.00000 0.00000 -0.00001 -0.00001 -1.55285 D52 1.07369 -0.00000 0.00000 -0.00013 -0.00013 1.07356 D53 3.12614 0.00000 0.00000 -0.00005 -0.00005 3.12608 D54 -1.08521 0.00000 0.00000 -0.00003 -0.00003 -1.08524 D55 2.95997 -0.00000 0.00000 -0.00008 -0.00008 2.95990 D56 -1.27076 0.00000 0.00000 -0.00000 -0.00000 -1.27076 D57 0.80108 0.00000 0.00000 0.00002 0.00002 0.80110 D58 -0.91616 -0.00000 0.00000 -0.00018 -0.00018 -0.91634 D59 1.13629 -0.00000 0.00000 -0.00011 -0.00011 1.13618 D60 -3.07505 0.00000 0.00000 -0.00009 -0.00009 -3.07514 D61 -1.14646 0.00000 0.00000 0.00013 0.00013 -1.14633 D62 1.01922 0.00000 0.00000 0.00019 0.00019 1.01941 D63 3.08138 0.00000 0.00000 0.00017 0.00017 3.08155 D64 -3.03344 -0.00000 0.00000 0.00001 0.00001 -3.03343 D65 -0.86777 0.00000 0.00000 0.00007 0.00007 -0.86770 D66 1.19439 0.00000 0.00000 0.00005 0.00005 1.19444 D67 0.83693 -0.00000 0.00000 0.00014 0.00014 0.83707 D68 3.00260 0.00000 0.00000 0.00020 0.00020 3.00280 D69 -1.21842 -0.00000 0.00000 0.00018 0.00018 -1.21825 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000347 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.716189D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5276 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5305 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0966 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5111 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5132 -DE/DX = 0.0 ! ! R7 R(2,11) 2.0367 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0979 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0925 -DE/DX = 0.0 ! ! R10 R(3,6) 1.092 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0976 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0923 -DE/DX = 0.0 ! ! R14 R(11,12) 2.0367 -DE/DX = 0.0 ! ! R15 R(12,13) 1.5276 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5132 -DE/DX = 0.0 ! ! R17 R(12,20) 1.5111 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0934 -DE/DX = 0.0 ! ! R19 R(13,15) 1.0966 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0923 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0976 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0916 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0925 -DE/DX = 0.0 ! ! R24 R(20,22) 1.092 -DE/DX = 0.0 ! ! R25 R(20,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.7093 -DE/DX = 0.0 ! ! A2 A(2,1,24) 107.15 -DE/DX = 0.0 ! ! A3 A(2,1,25) 109.7047 -DE/DX = 0.0 ! ! A4 A(13,1,24) 110.0949 -DE/DX = 0.0 ! ! A5 A(13,1,25) 110.8698 -DE/DX = 0.0 ! ! A6 A(24,1,25) 107.1409 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2288 -DE/DX = 0.0 ! ! A8 A(1,2,7) 115.9952 -DE/DX = 0.0 ! ! A9 A(1,2,11) 99.3358 -DE/DX = 0.0 ! ! A10 A(3,2,7) 114.4157 -DE/DX = 0.0 ! ! A11 A(3,2,11) 104.9013 -DE/DX = 0.0 ! ! A12 A(7,2,11) 104.2733 -DE/DX = 0.0 ! ! A13 A(2,3,4) 106.6316 -DE/DX = 0.0 ! ! A14 A(2,3,5) 112.0197 -DE/DX = 0.0 ! ! A15 A(2,3,6) 112.1232 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.8461 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.1204 -DE/DX = 0.0 ! ! A18 A(5,3,6) 109.8819 -DE/DX = 0.0 ! ! A19 A(2,7,8) 106.6969 -DE/DX = 0.0 ! ! A20 A(2,7,9) 112.9757 -DE/DX = 0.0 ! ! A21 A(2,7,10) 111.5836 -DE/DX = 0.0 ! ! A22 A(8,7,9) 108.1463 -DE/DX = 0.0 ! ! A23 A(8,7,10) 107.8733 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.3516 -DE/DX = 0.0 ! ! A25 A(2,11,12) 94.4438 -DE/DX = 0.0 ! ! A26 A(11,12,13) 99.3358 -DE/DX = 0.0 ! ! A27 A(11,12,16) 104.2733 -DE/DX = 0.0 ! ! A28 A(11,12,20) 104.9013 -DE/DX = 0.0 ! ! A29 A(13,12,16) 115.9952 -DE/DX = 0.0 ! ! A30 A(13,12,20) 115.2288 -DE/DX = 0.0 ! ! A31 A(16,12,20) 114.4157 -DE/DX = 0.0 ! ! A32 A(1,13,12) 111.7093 -DE/DX = 0.0 ! ! A33 A(1,13,14) 110.8698 -DE/DX = 0.0 ! ! A34 A(1,13,15) 110.0949 -DE/DX = 0.0 ! ! A35 A(12,13,14) 109.7047 -DE/DX = 0.0 ! ! A36 A(12,13,15) 107.15 -DE/DX = 0.0 ! ! A37 A(14,13,15) 107.1409 -DE/DX = 0.0 ! ! A38 A(12,16,17) 111.5836 -DE/DX = 0.0 ! ! A39 A(12,16,18) 106.6969 -DE/DX = 0.0 ! ! A40 A(12,16,19) 112.9757 -DE/DX = 0.0 ! ! A41 A(17,16,18) 107.8733 -DE/DX = 0.0 ! ! A42 A(17,16,19) 109.3516 -DE/DX = 0.0 ! ! A43 A(18,16,19) 108.1463 -DE/DX = 0.0 ! ! A44 A(12,20,21) 112.0197 -DE/DX = 0.0 ! ! A45 A(12,20,22) 112.1232 -DE/DX = 0.0 ! ! A46 A(12,20,23) 106.6316 -DE/DX = 0.0 ! ! A47 A(21,20,22) 109.8819 -DE/DX = 0.0 ! ! A48 A(21,20,23) 107.8461 -DE/DX = 0.0 ! ! A49 A(22,20,23) 108.1204 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 150.373 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -72.0546 -DE/DX = 0.0 ! ! D3 D(13,1,2,11) 38.9318 -DE/DX = 0.0 ! ! D4 D(24,1,2,3) -88.9714 -DE/DX = 0.0 ! ! D5 D(24,1,2,7) 48.6011 -DE/DX = 0.0 ! ! D6 D(24,1,2,11) 159.5874 -DE/DX = 0.0 ! ! D7 D(25,1,2,3) 27.0141 -DE/DX = 0.0 ! ! D8 D(25,1,2,7) 164.5866 -DE/DX = 0.0 ! ! D9 D(25,1,2,11) -84.4271 -DE/DX = 0.0 ! ! D10 D(2,1,13,12) -57.4481 -DE/DX = 0.0 ! ! D11 D(2,1,13,14) 65.2482 -DE/DX = 0.0 ! ! D12 D(2,1,13,15) -176.37 -DE/DX = 0.0 ! ! D13 D(24,1,13,12) -176.37 -DE/DX = 0.0 ! ! D14 D(24,1,13,14) -53.6737 -DE/DX = 0.0 ! ! D15 D(24,1,13,15) 64.7081 -DE/DX = 0.0 ! ! D16 D(25,1,13,12) 65.2482 -DE/DX = 0.0 ! ! D17 D(25,1,13,14) -172.0555 -DE/DX = 0.0 ! ! D18 D(25,1,13,15) -53.6737 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 68.4335 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) -173.8035 -DE/DX = 0.0 ! ! D21 D(1,2,3,6) -49.7195 -DE/DX = 0.0 ! ! D22 D(7,2,3,4) -69.8106 -DE/DX = 0.0 ! ! D23 D(7,2,3,5) 47.9525 -DE/DX = 0.0 ! ! D24 D(7,2,3,6) 172.0365 -DE/DX = 0.0 ! ! D25 D(11,2,3,4) 176.5499 -DE/DX = 0.0 ! ! D26 D(11,2,3,5) -65.6871 -DE/DX = 0.0 ! ! D27 D(11,2,3,6) 58.3969 -DE/DX = 0.0 ! ! D28 D(1,2,7,8) -72.8093 -DE/DX = 0.0 ! ! D29 D(1,2,7,9) 45.8985 -DE/DX = 0.0 ! ! D30 D(1,2,7,10) 169.594 -DE/DX = 0.0 ! ! D31 D(3,2,7,8) 65.1048 -DE/DX = 0.0 ! ! D32 D(3,2,7,9) -176.1874 -DE/DX = 0.0 ! ! D33 D(3,2,7,10) -52.4919 -DE/DX = 0.0 ! ! D34 D(11,2,7,8) 179.1145 -DE/DX = 0.0 ! ! D35 D(11,2,7,9) -62.1777 -DE/DX = 0.0 ! ! D36 D(11,2,7,10) 61.5178 -DE/DX = 0.0 ! ! D37 D(1,2,11,12) -13.3929 -DE/DX = 0.0 ! ! D38 D(3,2,11,12) -132.7817 -DE/DX = 0.0 ! ! D39 D(7,2,11,12) 106.6171 -DE/DX = 0.0 ! ! D40 D(2,11,12,13) -13.3929 -DE/DX = 0.0 ! ! D41 D(2,11,12,16) 106.6171 -DE/DX = 0.0 ! ! D42 D(2,11,12,20) -132.7817 -DE/DX = 0.0 ! ! D43 D(11,12,13,1) 38.9318 -DE/DX = 0.0 ! ! D44 D(11,12,13,14) -84.4271 -DE/DX = 0.0 ! ! D45 D(11,12,13,15) 159.5874 -DE/DX = 0.0 ! ! D46 D(16,12,13,1) -72.0546 -DE/DX = 0.0 ! ! D47 D(16,12,13,14) 164.5866 -DE/DX = 0.0 ! ! D48 D(16,12,13,15) 48.6011 -DE/DX = 0.0 ! ! D49 D(20,12,13,1) 150.373 -DE/DX = 0.0 ! ! D50 D(20,12,13,14) 27.0141 -DE/DX = 0.0 ! ! D51 D(20,12,13,15) -88.9714 -DE/DX = 0.0 ! ! D52 D(11,12,16,17) 61.5178 -DE/DX = 0.0 ! ! D53 D(11,12,16,18) 179.1145 -DE/DX = 0.0 ! ! D54 D(11,12,16,19) -62.1777 -DE/DX = 0.0 ! ! D55 D(13,12,16,17) 169.594 -DE/DX = 0.0 ! ! D56 D(13,12,16,18) -72.8093 -DE/DX = 0.0 ! ! D57 D(13,12,16,19) 45.8985 -DE/DX = 0.0 ! ! D58 D(20,12,16,17) -52.4919 -DE/DX = 0.0 ! ! D59 D(20,12,16,18) 65.1048 -DE/DX = 0.0 ! ! D60 D(20,12,16,19) -176.1874 -DE/DX = 0.0 ! ! D61 D(11,12,20,21) -65.6871 -DE/DX = 0.0 ! ! D62 D(11,12,20,22) 58.3969 -DE/DX = 0.0 ! ! D63 D(11,12,20,23) 176.5499 -DE/DX = 0.0 ! ! D64 D(13,12,20,21) -173.8035 -DE/DX = 0.0 ! ! D65 D(13,12,20,22) -49.7195 -DE/DX = 0.0 ! ! D66 D(13,12,20,23) 68.4335 -DE/DX = 0.0 ! ! D67 D(16,12,20,21) 47.9525 -DE/DX = 0.0 ! ! D68 D(16,12,20,22) 172.0365 -DE/DX = 0.0 ! ! D69 D(16,12,20,23) -69.8106 -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 0.831387D+00 0.211317D+01 0.704879D+01 x 0.561451D-01 0.142707D+00 0.476018D+00 y 0.384318D+00 0.976838D+00 0.325838D+01 z -0.735086D+00 -0.186840D+01 -0.623232D+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 0.125211D+03 0.185544D+02 0.206445D+02 aniso 0.355455D+02 0.526730D+01 0.586066D+01 xx 0.118851D+03 0.176119D+02 0.195959D+02 yx 0.158457D+02 0.234809D+01 0.261260D+01 yy 0.132210D+03 0.195915D+02 0.217984D+02 zx 0.819918D+01 0.121499D+01 0.135186D+01 zy 0.761096D+01 0.112783D+01 0.125488D+01 zz 0.124573D+03 0.184597D+02 0.205392D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.05008733 0.09413884 -0.13419034 6 0.33461611 -1.55525977 -2.48610734 6 3.02008669 -1.97165166 -3.36309831 1 3.93853133 -3.15093377 -1.92429315 1 3.09927082 -2.98753904 -5.15860645 1 4.07258708 -0.20273417 -3.51058115 6 -1.31737651 -3.88701198 -2.58898347 1 -0.53196699 -5.23459246 -1.22170484 1 -3.27673577 -3.50938276 -2.06590056 1 -1.26552370 -4.77270399 -4.45277646 17 -1.20413539 0.81394756 -5.10012601 6 -2.74288688 3.18315489 -2.48610734 6 -2.45835810 1.53375628 -0.13419034 1 -4.05545677 0.22968852 -0.00044723 1 -2.55747617 2.79147402 1.50986480 6 -1.09089426 5.51490709 -2.58898347 1 -1.14274707 6.40059911 -4.45277646 1 -1.87630378 6.86248758 -1.22170484 1 0.86846500 5.13727788 -2.06590056 6 -5.42835747 3.59954678 -3.36309831 1 -5.50754159 4.61543416 -5.15860645 1 -6.48085785 1.83062929 -3.51058115 1 -6.34680210 4.77882889 -1.92429315 1 0.14920540 -1.16357890 1.50986480 1 1.64718600 1.39820660 -0.00044723 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.831387D+00 0.211317D+01 0.704879D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.831387D+00 0.211317D+01 0.704879D+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 0.125211D+03 0.185544D+02 0.206445D+02 aniso 0.355455D+02 0.526730D+01 0.586066D+01 xx 0.119445D+03 0.176999D+02 0.196937D+02 yx -0.181706D+02 -0.269260D+01 -0.299592D+01 yy 0.136222D+03 0.201859D+02 0.224599D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.119967D+03 0.177773D+02 0.197799D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-31G(d)\C8H16Cl1(1+)\BESSELMAN\24-D ec-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq\\C8H16Cl(+1) cyclized cation\\1,1\C,0.022470816,-0.077430935 5,0.0415471384\C,0.0741625219,0.1185901186,1.5556070606\C,1.4568215128 ,0.075873151,2.1637610518\H,1.9827433081,0.9730534097,1.8118653141\H,1 .4255508548,0.1125821813,3.2551808849\H,2.02267117,-0.7993419458,1.837 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A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 24 minutes 37.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 4.3 seconds. File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 16:13:49 2020.