Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557158/Gau-4181.inp" -scrdir="/scratch/webmo-13362/557158/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4182. 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 21-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- C8H12 R,R-5,6-dimethyl-1,3-cyclohexadiene ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 6 B7 1 A6 2 D5 0 H 8 B8 6 A7 1 D6 0 H 8 B9 6 A8 1 D7 0 H 8 B10 6 A9 1 D8 0 H 5 B11 6 A10 1 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 3 A13 4 D12 0 C 1 B15 2 A14 3 D13 0 H 16 B16 1 A15 2 D14 0 H 16 B17 1 A16 2 D15 0 H 16 B18 1 A17 2 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.5102 B2 1.34075 B3 1.34047 B4 1.34075 B5 1.54025 B6 1.11695 B7 1.5377 B8 1.11337 B9 1.1145 B10 1.1145 B11 1.10377 B12 1.10393 B13 1.10393 B14 1.10377 B15 1.5377 B16 1.11337 B17 1.1145 B18 1.1145 B19 1.11695 A1 122.81846 A2 121.65499 A3 121.65499 A4 111.35215 A5 108.96572 A6 112.17388 A7 111.72078 A8 111.10904 A9 111.47449 A10 117.76552 A11 119.23287 A12 119.23287 A13 119.1131 A14 110.38594 A15 111.72078 A16 111.10904 A17 111.47449 A18 105.32146 D1 -4.2613 D2 -7.4546 D3 24.7941 D4 83.70765 D5 -156.31403 D6 -57.14743 D7 63.23689 D8 -176.64001 D9 -161.59045 D10 174.62825 D11 174.62825 D12 -177.79454 D13 150.07517 D14 178.0392 D15 -61.57648 D16 58.54662 D17 -93.17001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5102 estimate D2E/DX2 ! ! R2 R(1,6) 1.5403 estimate D2E/DX2 ! ! R3 R(1,16) 1.5377 estimate D2E/DX2 ! ! R4 R(1,20) 1.1169 estimate D2E/DX2 ! ! R5 R(2,3) 1.3408 estimate D2E/DX2 ! ! R6 R(2,15) 1.1038 estimate D2E/DX2 ! ! R7 R(3,4) 1.3405 estimate D2E/DX2 ! ! R8 R(3,14) 1.1039 estimate D2E/DX2 ! ! R9 R(4,5) 1.3408 estimate D2E/DX2 ! ! R10 R(4,13) 1.1039 estimate D2E/DX2 ! ! R11 R(5,6) 1.5102 estimate D2E/DX2 ! ! R12 R(5,12) 1.1038 estimate D2E/DX2 ! ! R13 R(6,7) 1.1169 estimate D2E/DX2 ! ! R14 R(6,8) 1.5377 estimate D2E/DX2 ! ! R15 R(8,9) 1.1134 estimate D2E/DX2 ! ! R16 R(8,10) 1.1145 estimate D2E/DX2 ! ! R17 R(8,11) 1.1145 estimate D2E/DX2 ! ! R18 R(16,17) 1.1134 estimate D2E/DX2 ! ! R19 R(16,18) 1.1145 estimate D2E/DX2 ! ! R20 R(16,19) 1.1145 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3522 estimate D2E/DX2 ! ! A2 A(2,1,16) 110.3859 estimate D2E/DX2 ! ! A3 A(2,1,20) 105.3215 estimate D2E/DX2 ! ! A4 A(6,1,16) 112.1739 estimate D2E/DX2 ! ! A5 A(6,1,20) 108.9657 estimate D2E/DX2 ! ! A6 A(16,1,20) 108.357 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.8185 estimate D2E/DX2 ! ! A8 A(1,2,15) 117.7655 estimate D2E/DX2 ! ! A9 A(3,2,15) 119.1131 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.655 estimate D2E/DX2 ! ! A11 A(2,3,14) 119.08 estimate D2E/DX2 ! ! A12 A(4,3,14) 119.2329 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.655 estimate D2E/DX2 ! ! A14 A(3,4,13) 119.2329 estimate D2E/DX2 ! ! A15 A(5,4,13) 119.08 estimate D2E/DX2 ! ! A16 A(4,5,6) 122.8185 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.1131 estimate D2E/DX2 ! ! A18 A(6,5,12) 117.7655 estimate D2E/DX2 ! ! A19 A(1,6,5) 111.3522 estimate D2E/DX2 ! ! A20 A(1,6,7) 108.9657 estimate D2E/DX2 ! ! A21 A(1,6,8) 112.1739 estimate D2E/DX2 ! ! A22 A(5,6,7) 105.3215 estimate D2E/DX2 ! ! A23 A(5,6,8) 110.3859 estimate D2E/DX2 ! ! A24 A(7,6,8) 108.357 estimate D2E/DX2 ! ! A25 A(6,8,9) 111.7208 estimate D2E/DX2 ! ! A26 A(6,8,10) 111.109 estimate D2E/DX2 ! ! A27 A(6,8,11) 111.4745 estimate D2E/DX2 ! ! A28 A(9,8,10) 107.7624 estimate D2E/DX2 ! ! A29 A(9,8,11) 106.8654 estimate D2E/DX2 ! ! A30 A(10,8,11) 107.6883 estimate D2E/DX2 ! ! A31 A(1,16,17) 111.7208 estimate D2E/DX2 ! ! A32 A(1,16,18) 111.109 estimate D2E/DX2 ! ! A33 A(1,16,19) 111.4745 estimate D2E/DX2 ! ! A34 A(17,16,18) 107.7624 estimate D2E/DX2 ! ! A35 A(17,16,19) 106.8654 estimate D2E/DX2 ! ! A36 A(18,16,19) 107.6883 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 24.7941 estimate D2E/DX2 ! ! D2 D(6,1,2,15) -161.5905 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 150.0752 estimate D2E/DX2 ! ! D4 D(16,1,2,15) -36.3094 estimate D2E/DX2 ! ! D5 D(20,1,2,3) -93.17 estimate D2E/DX2 ! ! D6 D(20,1,2,15) 80.4454 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -32.0357 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 83.7077 estimate D2E/DX2 ! ! D9 D(2,1,6,8) -156.314 estimate D2E/DX2 ! ! D10 D(16,1,6,5) -156.314 estimate D2E/DX2 ! ! D11 D(16,1,6,7) -40.5707 estimate D2E/DX2 ! ! D12 D(16,1,6,8) 79.4077 estimate D2E/DX2 ! ! D13 D(20,1,6,5) 83.7077 estimate D2E/DX2 ! ! D14 D(20,1,6,7) -160.549 estimate D2E/DX2 ! ! D15 D(20,1,6,8) -40.5707 estimate D2E/DX2 ! ! D16 D(2,1,16,17) 178.0392 estimate D2E/DX2 ! ! D17 D(2,1,16,18) -61.5765 estimate D2E/DX2 ! ! D18 D(2,1,16,19) 58.5466 estimate D2E/DX2 ! ! D19 D(6,1,16,17) -57.1474 estimate D2E/DX2 ! ! D20 D(6,1,16,18) 63.2369 estimate D2E/DX2 ! ! D21 D(6,1,16,19) -176.64 estimate D2E/DX2 ! ! D22 D(20,1,16,17) 63.1848 estimate D2E/DX2 ! ! D23 D(20,1,16,18) -176.4309 estimate D2E/DX2 ! ! D24 D(20,1,16,19) -56.3078 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -4.2613 estimate D2E/DX2 ! ! D26 D(1,2,3,14) 173.659 estimate D2E/DX2 ! ! D27 D(15,2,3,4) -177.7945 estimate D2E/DX2 ! ! D28 D(15,2,3,14) 0.1257 estimate D2E/DX2 ! ! D29 D(2,3,4,5) -7.4546 estimate D2E/DX2 ! ! D30 D(2,3,4,13) 174.6283 estimate D2E/DX2 ! ! D31 D(14,3,4,5) 174.6283 estimate D2E/DX2 ! ! D32 D(14,3,4,13) -3.2889 estimate D2E/DX2 ! ! D33 D(3,4,5,6) -4.2613 estimate D2E/DX2 ! ! D34 D(3,4,5,12) -177.7945 estimate D2E/DX2 ! ! D35 D(13,4,5,6) 173.659 estimate D2E/DX2 ! ! D36 D(13,4,5,12) 0.1257 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 24.7941 estimate D2E/DX2 ! ! D38 D(4,5,6,7) -93.17 estimate D2E/DX2 ! ! D39 D(4,5,6,8) 150.0752 estimate D2E/DX2 ! ! D40 D(12,5,6,1) -161.5905 estimate D2E/DX2 ! ! D41 D(12,5,6,7) 80.4454 estimate D2E/DX2 ! ! D42 D(12,5,6,8) -36.3094 estimate D2E/DX2 ! ! D43 D(1,6,8,9) -57.1474 estimate D2E/DX2 ! ! D44 D(1,6,8,10) 63.2369 estimate D2E/DX2 ! ! D45 D(1,6,8,11) -176.64 estimate D2E/DX2 ! ! D46 D(5,6,8,9) 178.0392 estimate D2E/DX2 ! ! D47 D(5,6,8,10) -61.5765 estimate D2E/DX2 ! ! D48 D(5,6,8,11) 58.5466 estimate D2E/DX2 ! ! D49 D(7,6,8,9) 63.1848 estimate D2E/DX2 ! ! D50 D(7,6,8,10) -176.4309 estimate D2E/DX2 ! ! D51 D(7,6,8,11) -56.3078 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= 117 maximum allowed number of steps= 120. 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 1.510203 3 6 0 1.126756 0.000000 2.236861 4 6 0 2.334664 -0.084785 1.661866 5 6 0 2.474206 -0.321079 0.349500 6 6 0 1.302294 -0.601582 -0.560804 7 1 0 1.207185 -1.714205 -0.585149 8 6 0 1.601856 -0.109830 -1.986629 9 1 0 0.765312 -0.337338 -2.685221 10 1 0 1.769531 0.991838 -2.004321 11 1 0 2.513028 -0.597776 -2.403499 12 1 0 3.488941 -0.419129 -0.073588 13 1 0 3.238163 0.008453 2.289295 14 1 0 1.057975 0.106556 3.333486 15 1 0 -0.970624 0.108608 2.024398 16 6 0 -1.249228 -0.719059 -0.535647 17 1 0 -1.289544 -0.701431 -1.648149 18 1 0 -1.268566 -1.785221 -0.211574 19 1 0 -2.185437 -0.237105 -0.170487 20 1 0 -0.059571 1.075600 -0.295136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510203 0.000000 3 C 2.504621 1.340750 0.000000 4 C 2.866992 2.341121 1.340467 0.000000 5 C 2.519313 2.751730 2.341121 1.340750 0.000000 6 C 1.540250 2.519313 2.866992 2.504621 1.510203 7 H 2.176739 2.964168 3.302834 2.995880 2.102311 8 C 2.554349 3.847835 4.251547 3.721444 2.502622 9 H 2.812457 4.277977 4.946851 4.628587 3.482832 10 H 2.851716 4.057938 4.402786 3.862566 2.785819 11 H 3.528379 4.689319 4.879758 4.101484 2.767142 12 H 3.514797 3.854448 3.330730 2.110910 1.103768 13 H 3.965683 3.330579 2.112075 1.103934 2.110693 14 H 3.498970 2.110693 1.103934 2.112075 3.330579 15 H 2.247687 1.103768 2.110910 3.330730 3.854448 16 C 1.537704 2.502622 3.721444 4.251547 3.847835 17 H 2.207108 3.482832 4.628587 4.946851 4.277977 18 H 2.200236 2.785819 3.862566 4.402786 4.057938 19 H 2.204863 2.767142 4.101484 4.879758 4.689319 20 H 1.116947 2.102311 2.995880 3.302834 2.964168 6 7 8 9 10 6 C 0.000000 7 H 1.116947 0.000000 8 C 1.537704 2.166548 0.000000 9 H 2.207108 2.549768 1.113372 0.000000 10 H 2.200236 3.106920 1.114496 1.799664 0.000000 11 H 2.204863 2.501607 1.114499 1.789331 1.799724 12 H 2.247687 2.673075 2.704900 3.774318 2.945323 13 H 3.498970 3.918527 4.579849 5.566002 4.643174 14 H 3.965683 4.323556 5.352219 6.042146 5.457308 15 H 3.514797 3.856843 4.770084 5.039133 4.951679 16 C 2.554349 2.650798 3.256560 2.970649 3.767901 17 H 2.812457 2.896435 2.970649 2.330347 3.514535 18 H 2.851716 2.504784 3.767901 3.514535 4.489547 19 H 3.528379 3.723393 4.202161 3.878254 4.529351 20 H 2.176739 3.077628 2.650798 2.896435 2.504784 11 12 13 14 15 11 H 0.000000 12 H 2.532352 0.000000 13 H 4.787030 2.414318 0.000000 14 H 5.960391 4.218304 2.419334 0.000000 15 H 5.678124 4.956589 4.218304 2.414318 0.000000 16 C 4.202161 4.770084 5.352219 4.579849 2.704900 17 H 3.878254 5.039133 6.042146 5.566002 3.774318 18 H 4.529351 4.951679 5.457308 4.643174 2.945323 19 H 5.214595 5.678124 5.960391 4.787030 2.532352 20 H 3.723393 3.856843 4.323556 3.918527 2.673075 16 17 18 19 20 16 C 0.000000 17 H 1.113372 0.000000 18 H 1.114496 1.799664 0.000000 19 H 1.114499 1.789331 1.799724 0.000000 20 H 2.166548 2.549768 3.106920 2.501607 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 0.121219 0.760525 -0.566842 2 6 0 -0.175510 1.364625 0.785092 3 6 0 -0.121219 0.659180 1.923957 4 6 0 0.121219 -0.659180 1.923957 5 6 0 0.175510 -1.364625 0.785092 6 6 0 -0.121219 -0.760525 -0.566842 7 1 0 -1.206510 -0.955134 -0.745283 8 6 0 0.685757 -1.476832 -1.662391 9 1 0 0.457213 -1.071721 -2.673949 10 1 0 1.781430 -1.365839 -1.491267 11 1 0 0.456265 -2.567065 -1.691273 12 1 0 0.341518 -2.454651 0.835979 13 1 0 0.245914 -1.184407 2.886899 14 1 0 -0.245914 1.184407 2.886899 15 1 0 -0.341518 2.454651 0.835979 16 6 0 -0.685757 1.476832 -1.662391 17 1 0 -0.457213 1.071721 -2.673949 18 1 0 -1.781430 1.365839 -1.491267 19 1 0 -0.456265 2.567065 -1.691273 20 1 0 1.206510 0.955134 -0.745283 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7955967 2.1540299 1.2996328 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.5937370573 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 7.68D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=81780939. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.032190102 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19233 -10.19213 -10.18015 -10.18015 -10.17765 Alpha occ. eigenvalues -- -10.17765 -10.16923 -10.16842 -0.84908 -0.77675 Alpha occ. eigenvalues -- -0.75074 -0.68797 -0.65013 -0.58439 -0.57820 Alpha occ. eigenvalues -- -0.49462 -0.48620 -0.45297 -0.42681 -0.41850 Alpha occ. eigenvalues -- -0.39765 -0.37553 -0.37388 -0.36974 -0.36466 Alpha occ. eigenvalues -- -0.33976 -0.31464 -0.30780 -0.30677 -0.19699 Alpha virt. eigenvalues -- -0.02582 0.08382 0.09961 0.12400 0.12582 Alpha virt. eigenvalues -- 0.12697 0.14942 0.14956 0.16575 0.17760 Alpha virt. eigenvalues -- 0.18148 0.18632 0.20067 0.22492 0.23653 Alpha virt. eigenvalues -- 0.25726 0.26726 0.28873 0.29873 0.34764 Alpha virt. eigenvalues -- 0.44315 0.48434 0.49782 0.52100 0.52721 Alpha virt. eigenvalues -- 0.54497 0.55945 0.59131 0.59946 0.61368 Alpha virt. eigenvalues -- 0.62816 0.63285 0.64463 0.67137 0.69542 Alpha virt. eigenvalues -- 0.71209 0.71530 0.74917 0.77062 0.79678 Alpha virt. eigenvalues -- 0.80632 0.81154 0.84201 0.84682 0.87956 Alpha virt. eigenvalues -- 0.87990 0.89494 0.89850 0.90541 0.92844 Alpha virt. eigenvalues -- 0.95424 0.95977 0.99353 0.99399 1.01427 Alpha virt. eigenvalues -- 1.04165 1.07748 1.10259 1.14834 1.21429 Alpha virt. eigenvalues -- 1.22807 1.23687 1.34326 1.35091 1.46518 Alpha virt. eigenvalues -- 1.46771 1.50040 1.55617 1.55798 1.66627 Alpha virt. eigenvalues -- 1.70302 1.74590 1.78890 1.83829 1.84217 Alpha virt. eigenvalues -- 1.87532 1.89603 1.96086 1.96975 1.98702 Alpha virt. eigenvalues -- 2.00619 2.03898 2.08224 2.08814 2.11293 Alpha virt. eigenvalues -- 2.12023 2.17099 2.20474 2.23496 2.26512 Alpha virt. eigenvalues -- 2.27739 2.30953 2.41557 2.42361 2.46018 Alpha virt. eigenvalues -- 2.50423 2.53838 2.59616 2.64611 2.66295 Alpha virt. eigenvalues -- 2.69111 2.76642 2.77327 2.85409 3.02391 Alpha virt. eigenvalues -- 3.32161 4.14579 4.16520 4.16704 4.24134 Alpha virt. eigenvalues -- 4.29675 4.45660 4.48647 4.73553 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.946798 0.375902 -0.029021 -0.030025 -0.029090 0.383606 2 C 0.375902 4.985318 0.656347 -0.039016 -0.043098 -0.029090 3 C -0.029021 0.656347 4.804464 0.468186 -0.039016 -0.030025 4 C -0.030025 -0.039016 0.468186 4.804464 0.656347 -0.029021 5 C -0.029090 -0.043098 -0.039016 0.656347 4.985318 0.375902 6 C 0.383606 -0.029090 -0.030025 -0.029021 0.375902 4.946798 7 H -0.043457 0.001934 0.003563 -0.006253 -0.051673 0.360424 8 C -0.040343 0.003343 0.001179 0.001837 -0.039799 0.352348 9 H -0.004076 0.000177 -0.000046 -0.000076 0.004171 -0.030626 10 H -0.005599 -0.000220 0.000038 0.000254 -0.002188 -0.035830 11 H 0.004097 -0.000112 -0.000029 0.000199 -0.003940 -0.028234 12 H 0.004083 0.000443 0.006560 -0.034617 0.352702 -0.053905 13 H -0.000020 0.007592 -0.054010 0.358866 -0.047282 0.006076 14 H 0.006076 -0.047282 0.358866 -0.054010 0.007592 -0.000020 15 H -0.053905 0.352702 -0.034617 0.006560 0.000443 0.004083 16 C 0.352348 -0.039799 0.001837 0.001179 0.003343 -0.040343 17 H -0.030626 0.004171 -0.000076 -0.000046 0.000177 -0.004076 18 H -0.035830 -0.002188 0.000254 0.000038 -0.000220 -0.005599 19 H -0.028234 -0.003940 0.000199 -0.000029 -0.000112 0.004097 20 H 0.360424 -0.051673 -0.006253 0.003563 0.001934 -0.043457 7 8 9 10 11 12 1 C -0.043457 -0.040343 -0.004076 -0.005599 0.004097 0.004083 2 C 0.001934 0.003343 0.000177 -0.000220 -0.000112 0.000443 3 C 0.003563 0.001179 -0.000046 0.000038 -0.000029 0.006560 4 C -0.006253 0.001837 -0.000076 0.000254 0.000199 -0.034617 5 C -0.051673 -0.039799 0.004171 -0.002188 -0.003940 0.352702 6 C 0.360424 0.352348 -0.030626 -0.035830 -0.028234 -0.053905 7 H 0.636475 -0.043957 -0.002096 0.005512 -0.002673 0.001167 8 C -0.043957 5.138185 0.363108 0.369821 0.364725 -0.003866 9 H -0.002096 0.363108 0.581567 -0.029213 -0.030450 -0.000046 10 H 0.005512 0.369821 -0.029213 0.573942 -0.029587 0.000239 11 H -0.002673 0.364725 -0.030450 -0.029587 0.581663 0.004255 12 H 0.001167 -0.003866 -0.000046 0.000239 0.004255 0.616327 13 H -0.000210 -0.000156 0.000003 -0.000015 -0.000003 -0.009083 14 H 0.000020 0.000008 -0.000000 0.000000 -0.000000 -0.000230 15 H -0.000124 -0.000136 0.000001 -0.000004 0.000002 0.000014 16 C -0.010120 -0.002745 0.000593 -0.000013 -0.000062 -0.000136 17 H 0.000782 0.000593 0.005038 0.000140 -0.000128 0.000001 18 H 0.007300 -0.000013 0.000140 0.000025 -0.000004 -0.000004 19 H 0.000115 -0.000062 -0.000128 -0.000004 0.000003 0.000002 20 H 0.007245 -0.010120 0.000782 0.007300 0.000115 -0.000124 13 14 15 16 17 18 1 C -0.000020 0.006076 -0.053905 0.352348 -0.030626 -0.035830 2 C 0.007592 -0.047282 0.352702 -0.039799 0.004171 -0.002188 3 C -0.054010 0.358866 -0.034617 0.001837 -0.000076 0.000254 4 C 0.358866 -0.054010 0.006560 0.001179 -0.000046 0.000038 5 C -0.047282 0.007592 0.000443 0.003343 0.000177 -0.000220 6 C 0.006076 -0.000020 0.004083 -0.040343 -0.004076 -0.005599 7 H -0.000210 0.000020 -0.000124 -0.010120 0.000782 0.007300 8 C -0.000156 0.000008 -0.000136 -0.002745 0.000593 -0.000013 9 H 0.000003 -0.000000 0.000001 0.000593 0.005038 0.000140 10 H -0.000015 0.000000 -0.000004 -0.000013 0.000140 0.000025 11 H -0.000003 -0.000000 0.000002 -0.000062 -0.000128 -0.000004 12 H -0.009083 -0.000230 0.000014 -0.000136 0.000001 -0.000004 13 H 0.629291 -0.008841 -0.000230 0.000008 -0.000000 0.000000 14 H -0.008841 0.629291 -0.009083 -0.000156 0.000003 -0.000015 15 H -0.000230 -0.009083 0.616327 -0.003866 -0.000046 0.000239 16 C 0.000008 -0.000156 -0.003866 5.138185 0.363108 0.369821 17 H -0.000000 0.000003 -0.000046 0.363108 0.581567 -0.029213 18 H 0.000000 -0.000015 0.000239 0.369821 -0.029213 0.573942 19 H -0.000000 -0.000003 0.004255 0.364725 -0.030450 -0.029587 20 H 0.000020 -0.000210 0.001167 -0.043957 -0.002096 0.005512 19 20 1 C -0.028234 0.360424 2 C -0.003940 -0.051673 3 C 0.000199 -0.006253 4 C -0.000029 0.003563 5 C -0.000112 0.001934 6 C 0.004097 -0.043457 7 H 0.000115 0.007245 8 C -0.000062 -0.010120 9 H -0.000128 0.000782 10 H -0.000004 0.007300 11 H 0.000003 0.000115 12 H 0.000002 -0.000124 13 H -0.000000 0.000020 14 H -0.000003 -0.000210 15 H 0.004255 0.001167 16 C 0.364725 -0.043957 17 H -0.030450 -0.002096 18 H -0.029587 0.005512 19 H 0.581663 -0.002673 20 H -0.002673 0.636475 Mulliken charges: 1 1 C -0.103110 2 C -0.131512 3 C -0.108401 4 C -0.108401 5 C -0.131512 6 C -0.103110 7 H 0.136025 8 C -0.453951 9 H 0.141177 10 H 0.145400 11 H 0.140162 12 H 0.116218 13 H 0.117994 14 H 0.117994 15 H 0.116218 16 C -0.453951 17 H 0.141177 18 H 0.145400 19 H 0.140162 20 H 0.136025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032915 2 C -0.015294 3 C 0.009592 4 C 0.009592 5 C -0.015294 6 C 0.032915 8 C -0.027213 16 C -0.027213 Electronic spatial extent (au): = 988.3782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.3285 Tot= 0.3285 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7255 YY= -48.2632 ZZ= -48.5244 XY= -0.0836 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2212 YY= 1.2412 ZZ= 0.9800 XY= -0.0836 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 8.4758 XYY= 0.0000 XXY= 0.0000 XXZ= -3.1177 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.5374 XYZ= -1.4535 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -131.8494 YYYY= -505.6429 ZZZZ= -675.8213 XXXY= 59.3004 XXXZ= 0.0000 YYYX= 56.0363 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -115.4491 XXZZ= -148.4942 YYZZ= -205.4872 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 18.7191 N-N= 3.675937370573D+02 E-N=-1.456536200914D+03 KE= 3.090308174397D+02 Symmetry A KE= 1.570848097517D+02 Symmetry B KE= 1.519460076880D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006956832 0.002001592 0.004498668 2 6 -0.020197465 0.003813097 0.008561280 3 6 -0.088402102 0.007286420 0.057805144 4 6 0.100700699 -0.004342696 -0.032403218 5 6 0.019595571 -0.003957163 -0.009804453 6 6 0.008014054 -0.001748541 -0.002315048 7 1 -0.002335708 0.006250891 -0.001477232 8 6 0.000417045 0.000692982 -0.013125817 9 1 0.007766482 0.002515365 0.006759630 10 1 -0.001791712 -0.011106746 0.000898270 11 1 -0.008611109 0.005065413 0.004928734 12 1 -0.009502142 0.000499554 0.001576127 13 1 -0.006434931 0.000809595 -0.006621606 14 1 -0.001048254 -0.002600729 -0.008834412 15 1 0.007200118 -0.001050554 -0.006330803 16 6 -0.010383631 -0.003078529 -0.007459497 17 1 0.000623086 -0.000507284 0.010568459 18 1 0.000816811 0.010873399 -0.002911862 19 1 0.009656058 -0.004815300 -0.002770463 20 1 0.000873964 -0.006600766 -0.001541902 ------------------------------------------------------------------- Cartesian Forces: Max 0.100700699 RMS 0.020445274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103566903 RMS 0.011052264 Search for a local minimum. Step number 1 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00267 0.00267 0.00537 0.01342 0.01516 Eigenvalues --- 0.01577 0.02647 0.02875 0.02876 0.03641 Eigenvalues --- 0.03695 0.04564 0.04576 0.05362 0.05362 Eigenvalues --- 0.05392 0.05392 0.05984 0.06508 0.13540 Eigenvalues --- 0.15865 0.15931 0.15990 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16790 0.18172 0.20571 0.22000 0.27588 Eigenvalues --- 0.28723 0.28723 0.30138 0.30868 0.31875 Eigenvalues --- 0.31875 0.32128 0.32128 0.32129 0.32129 Eigenvalues --- 0.32246 0.32246 0.33251 0.33251 0.33269 Eigenvalues --- 0.33269 0.53137 0.53860 0.57034 RFO step: Lambda=-2.55953289D-02 EMin= 2.67195828D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03158515 RMS(Int)= 0.00034853 Iteration 2 RMS(Cart)= 0.00041824 RMS(Int)= 0.00009964 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009964 ClnCor: largest displacement from symmetrization is 3.42D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85387 0.00680 0.00000 0.01223 0.01225 2.86612 R2 2.91065 0.01432 0.00000 0.02954 0.02951 2.94017 R3 2.90584 -0.00084 0.00000 -0.00268 -0.00268 2.90316 R4 2.11072 -0.00600 0.00000 -0.01741 -0.01741 2.09331 R5 2.53365 0.00573 0.00000 0.01467 0.01467 2.54833 R6 2.08582 -0.00938 0.00000 -0.02619 -0.02619 2.05963 R7 2.53312 0.10357 0.00000 0.18342 0.18341 2.71653 R8 2.08613 -0.00896 0.00000 -0.02503 -0.02503 2.06111 R9 2.53365 0.00573 0.00000 0.01467 0.01467 2.54833 R10 2.08613 -0.00896 0.00000 -0.02503 -0.02503 2.06111 R11 2.85387 0.00680 0.00000 0.01223 0.01225 2.86612 R12 2.08582 -0.00938 0.00000 -0.02619 -0.02619 2.05963 R13 2.11072 -0.00600 0.00000 -0.01741 -0.01741 2.09331 R14 2.90584 -0.00084 0.00000 -0.00268 -0.00268 2.90316 R15 2.10397 -0.01059 0.00000 -0.03043 -0.03043 2.07354 R16 2.10609 -0.01126 0.00000 -0.03247 -0.03247 2.07362 R17 2.10610 -0.01110 0.00000 -0.03200 -0.03200 2.07410 R18 2.10397 -0.01059 0.00000 -0.03043 -0.03043 2.07354 R19 2.10609 -0.01126 0.00000 -0.03247 -0.03247 2.07362 R20 2.10610 -0.01110 0.00000 -0.03200 -0.03200 2.07410 A1 1.94346 0.01036 0.00000 0.02574 0.02577 1.96924 A2 1.92660 -0.00536 0.00000 0.00473 0.00468 1.93127 A3 1.83821 0.00047 0.00000 0.01082 0.01100 1.84920 A4 1.95780 -0.00339 0.00000 -0.00614 -0.00646 1.95135 A5 1.90181 -0.00318 0.00000 -0.01960 -0.01992 1.88189 A6 1.89119 0.00114 0.00000 -0.01618 -0.01642 1.87477 A7 2.14359 -0.00237 0.00000 -0.01876 -0.01878 2.12481 A8 2.05540 -0.00111 0.00000 -0.00248 -0.00250 2.05290 A9 2.07892 0.00358 0.00000 0.02211 0.02211 2.10103 A10 2.12328 -0.00802 0.00000 -0.00617 -0.00619 2.11709 A11 2.07834 0.00242 0.00000 -0.00553 -0.00553 2.07281 A12 2.08101 0.00562 0.00000 0.01179 0.01181 2.09281 A13 2.12328 -0.00802 0.00000 -0.00617 -0.00619 2.11709 A14 2.08101 0.00562 0.00000 0.01179 0.01181 2.09281 A15 2.07834 0.00242 0.00000 -0.00553 -0.00553 2.07281 A16 2.14359 -0.00237 0.00000 -0.01876 -0.01878 2.12481 A17 2.07892 0.00358 0.00000 0.02211 0.02211 2.10103 A18 2.05540 -0.00111 0.00000 -0.00248 -0.00250 2.05290 A19 1.94346 0.01036 0.00000 0.02574 0.02577 1.96924 A20 1.90181 -0.00318 0.00000 -0.01960 -0.01992 1.88189 A21 1.95780 -0.00339 0.00000 -0.00614 -0.00646 1.95135 A22 1.83821 0.00047 0.00000 0.01082 0.01100 1.84920 A23 1.92660 -0.00536 0.00000 0.00473 0.00468 1.93127 A24 1.89119 0.00114 0.00000 -0.01618 -0.01642 1.87477 A25 1.94990 0.00041 0.00000 0.00342 0.00342 1.95332 A26 1.93922 -0.00109 0.00000 -0.00733 -0.00734 1.93188 A27 1.94560 -0.00066 0.00000 -0.00331 -0.00333 1.94227 A28 1.88081 0.00028 0.00000 0.00106 0.00107 1.88188 A29 1.86515 0.00062 0.00000 0.00607 0.00607 1.87122 A30 1.87951 0.00053 0.00000 0.00062 0.00059 1.88011 A31 1.94990 0.00041 0.00000 0.00342 0.00342 1.95332 A32 1.93922 -0.00109 0.00000 -0.00733 -0.00734 1.93188 A33 1.94560 -0.00066 0.00000 -0.00331 -0.00333 1.94227 A34 1.88081 0.00028 0.00000 0.00106 0.00107 1.88188 A35 1.86515 0.00062 0.00000 0.00607 0.00607 1.87122 A36 1.87951 0.00053 0.00000 0.00062 0.00059 1.88011 D1 0.43274 -0.00054 0.00000 -0.00923 -0.00922 0.42352 D2 -2.82029 0.00080 0.00000 0.00133 0.00124 -2.81905 D3 2.61931 -0.00134 0.00000 0.00513 0.00527 2.62458 D4 -0.63372 -0.00000 0.00000 0.01569 0.01573 -0.61799 D5 -1.62612 -0.00239 0.00000 -0.00556 -0.00562 -1.63175 D6 1.40404 -0.00105 0.00000 0.00500 0.00484 1.40888 D7 -0.55913 -0.00601 0.00000 -0.01093 -0.01077 -0.56989 D8 1.46097 -0.00144 0.00000 0.00514 0.00509 1.46606 D9 -2.72819 -0.00428 0.00000 -0.03209 -0.03195 -2.76014 D10 -2.72819 -0.00428 0.00000 -0.03209 -0.03195 -2.76014 D11 -0.70809 0.00029 0.00000 -0.01602 -0.01610 -0.72419 D12 1.38593 -0.00255 0.00000 -0.05325 -0.05313 1.33279 D13 1.46097 -0.00144 0.00000 0.00514 0.00509 1.46606 D14 -2.80211 0.00312 0.00000 0.02121 0.02094 -2.78117 D15 -0.70809 0.00029 0.00000 -0.01602 -0.01610 -0.72419 D16 3.10737 -0.00271 0.00000 -0.00785 -0.00783 3.09954 D17 -1.07471 -0.00282 0.00000 -0.00921 -0.00921 -1.08392 D18 1.02183 -0.00333 0.00000 -0.01563 -0.01560 1.00623 D19 -0.99741 0.00428 0.00000 0.02484 0.02478 -0.97263 D20 1.10369 0.00418 0.00000 0.02348 0.02341 1.12710 D21 -3.08295 0.00367 0.00000 0.01706 0.01701 -3.06594 D22 1.10278 -0.00103 0.00000 -0.01421 -0.01417 1.08861 D23 -3.07930 -0.00114 0.00000 -0.01557 -0.01554 -3.09484 D24 -0.98276 -0.00165 0.00000 -0.02198 -0.02194 -1.00470 D25 -0.07437 0.00048 0.00000 0.01338 0.01331 -0.06107 D26 3.03092 0.00129 0.00000 0.01671 0.01659 3.04751 D27 -3.10310 -0.00058 0.00000 0.00423 0.00415 -3.09895 D28 0.00219 0.00023 0.00000 0.00756 0.00744 0.00963 D29 -0.13011 0.00030 0.00000 -0.01339 -0.01354 -0.14365 D30 3.04784 -0.00044 0.00000 -0.01638 -0.01651 3.03133 D31 3.04784 -0.00044 0.00000 -0.01638 -0.01651 3.03133 D32 -0.05740 -0.00119 0.00000 -0.01936 -0.01947 -0.07687 D33 -0.07437 0.00048 0.00000 0.01338 0.01331 -0.06107 D34 -3.10310 -0.00058 0.00000 0.00423 0.00415 -3.09895 D35 3.03092 0.00129 0.00000 0.01671 0.01659 3.04751 D36 0.00219 0.00023 0.00000 0.00756 0.00744 0.00963 D37 0.43274 -0.00054 0.00000 -0.00923 -0.00922 0.42352 D38 -1.62612 -0.00239 0.00000 -0.00556 -0.00562 -1.63175 D39 2.61931 -0.00134 0.00000 0.00513 0.00527 2.62458 D40 -2.82029 0.00080 0.00000 0.00133 0.00124 -2.81905 D41 1.40404 -0.00105 0.00000 0.00500 0.00484 1.40888 D42 -0.63372 -0.00000 0.00000 0.01569 0.01573 -0.61799 D43 -0.99741 0.00428 0.00000 0.02484 0.02478 -0.97263 D44 1.10369 0.00418 0.00000 0.02348 0.02341 1.12710 D45 -3.08295 0.00367 0.00000 0.01706 0.01701 -3.06594 D46 3.10737 -0.00271 0.00000 -0.00785 -0.00783 3.09954 D47 -1.07471 -0.00282 0.00000 -0.00921 -0.00921 -1.08392 D48 1.02183 -0.00333 0.00000 -0.01563 -0.01560 1.00623 D49 1.10278 -0.00103 0.00000 -0.01421 -0.01417 1.08861 D50 -3.07930 -0.00114 0.00000 -0.01557 -0.01554 -3.09484 D51 -0.98276 -0.00165 0.00000 -0.02198 -0.02194 -1.00470 Item Value Threshold Converged? Maximum Force 0.103567 0.000450 NO RMS Force 0.011052 0.000300 NO Maximum Displacement 0.097422 0.001800 NO RMS Displacement 0.031553 0.001200 NO Predicted change in Energy=-1.361650D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001053 -0.001731 0.020766 2 6 0 -0.038286 0.001393 1.536990 3 6 0 1.090754 -0.000507 2.274391 4 6 0 2.386218 -0.080556 1.656456 5 6 0 2.519020 -0.320909 0.336195 6 6 0 1.318910 -0.596126 -0.549426 7 1 0 1.209277 -1.698003 -0.579799 8 6 0 1.585085 -0.120746 -1.985856 9 1 0 0.745593 -0.348343 -2.654776 10 1 0 1.750072 0.963801 -2.010970 11 1 0 2.476066 -0.604069 -2.406806 12 1 0 3.508855 -0.417976 -0.109568 13 1 0 3.285978 0.023244 2.264127 14 1 0 1.009924 0.091708 3.358167 15 1 0 -1.010873 0.102588 2.018377 16 6 0 -1.239140 -0.709742 -0.550223 17 1 0 -1.254598 -0.686781 -1.647143 18 1 0 -1.264099 -1.760773 -0.235889 19 1 0 -2.165493 -0.234886 -0.202331 20 1 0 -0.055268 1.060929 -0.287277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516685 0.000000 3 C 2.504171 1.348516 0.000000 4 C 2.894954 2.428828 1.437525 0.000000 5 C 2.559715 2.843520 2.428828 1.348516 0.000000 6 C 1.555868 2.559715 2.894954 2.504171 1.516685 7 H 2.168621 2.987500 3.322942 3.000359 2.109705 8 C 2.560572 3.880812 4.290516 3.729593 2.510821 9 H 2.799311 4.278748 4.953465 4.620614 3.477313 10 H 2.850727 4.088090 4.441724 3.865925 2.784052 11 H 3.520232 4.716151 4.919043 4.097833 2.757912 12 H 3.536906 3.933095 3.421221 2.119671 1.089908 13 H 3.979682 3.402931 2.195377 1.090691 2.103232 14 H 3.488417 2.103232 1.090691 2.195377 3.402931 15 H 2.240775 1.089908 2.119671 3.421221 3.933095 16 C 1.536284 2.510821 3.729593 4.290516 3.880812 17 H 2.196039 3.477313 4.620614 4.953465 4.278748 18 H 2.180685 2.784052 3.865925 4.441724 4.088090 19 H 2.188363 2.757912 4.097833 4.919043 4.716151 20 H 1.107734 2.109705 3.000359 3.322942 2.987500 6 7 8 9 10 6 C 0.000000 7 H 1.107734 0.000000 8 C 1.536284 2.146152 0.000000 9 H 2.196039 2.518356 1.097270 0.000000 10 H 2.180685 3.070165 1.097312 1.773468 0.000000 11 H 2.188363 2.477781 1.097564 1.766755 1.772560 12 H 2.240775 2.673507 2.703644 3.757466 2.935635 13 H 3.488417 3.919603 4.579970 5.548625 4.638977 14 H 3.979682 4.330171 5.379082 6.034815 5.489626 15 H 3.536906 3.862864 4.777317 5.012671 4.959854 16 C 2.560572 2.640508 3.222453 2.915290 3.724234 17 H 2.799311 2.869229 2.915290 2.265089 3.447439 18 H 2.850727 2.497960 3.724234 3.447439 4.433897 19 H 3.520232 3.697604 4.154615 3.808120 4.476570 20 H 2.168621 3.048991 2.640508 2.869229 2.497960 11 12 13 14 15 11 H 0.000000 12 H 2.525586 0.000000 13 H 4.781954 2.424619 0.000000 14 H 5.989039 4.304604 2.526268 0.000000 15 H 5.678059 5.022657 4.304604 2.424619 0.000000 16 C 4.154615 4.777317 5.379082 4.579970 2.703644 17 H 3.808120 5.012671 6.034815 5.548625 3.757466 18 H 4.476570 4.959854 5.489626 4.638977 2.935635 19 H 5.151706 5.678059 5.989039 4.781954 2.525586 20 H 3.697604 3.862864 4.330171 3.919603 2.673507 16 17 18 19 20 16 C 0.000000 17 H 1.097270 0.000000 18 H 1.097312 1.773468 0.000000 19 H 1.097564 1.766755 1.772560 0.000000 20 H 2.146152 2.518356 3.070165 2.477781 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 0.125752 0.767703 -0.554841 2 6 0 -0.166912 1.411928 0.786671 3 6 0 -0.125752 0.707677 1.935944 4 6 0 0.125752 -0.707677 1.935944 5 6 0 0.166912 -1.411928 0.786671 6 6 0 -0.125752 -0.767703 -0.554841 7 1 0 -1.204404 -0.934611 -0.743858 8 6 0 0.652136 -1.473354 -1.676053 9 1 0 0.422896 -1.050626 -2.662335 10 1 0 1.733625 -1.381812 -1.514514 11 1 0 0.409783 -2.543049 -1.716858 12 1 0 0.319287 -2.490949 0.806568 13 1 0 0.256672 -1.236781 2.880674 14 1 0 -0.256672 1.236781 2.880674 15 1 0 -0.319287 2.490949 0.806568 16 6 0 -0.652136 1.473354 -1.676053 17 1 0 -0.422896 1.050626 -2.662335 18 1 0 -1.733625 1.381812 -1.514514 19 1 0 -0.409783 2.543049 -1.716858 20 1 0 1.204404 0.934611 -0.743858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7433333 2.1402202 1.2804741 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2619202728 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 8.78D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/557158/Gau-4182.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999978 -0.000000 0.000000 0.006621 Ang= 0.76 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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=81780939. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.045741249 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0102 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 -0.001155676 0.000559061 0.001679665 2 6 0.006800863 0.001483617 0.001207437 3 6 -0.022076015 0.001193765 0.007415738 4 6 0.019643851 -0.001775914 -0.012439208 5 6 -0.003175350 -0.000615834 0.006280817 6 6 0.002075170 -0.000338975 0.000219488 7 1 -0.001084363 0.000916323 -0.000055597 8 6 -0.001197383 0.000050573 -0.002848936 9 1 0.000714605 0.000179119 0.000835166 10 1 -0.000066980 -0.000337461 0.000051830 11 1 -0.000265754 0.000311502 0.000898251 12 1 -0.001023663 0.000324892 -0.000042956 13 1 -0.002800264 0.001459160 0.000874185 14 1 0.002557769 -0.001517203 -0.001375042 15 1 0.000634948 -0.000417933 -0.000759907 16 6 -0.001458698 -0.000686318 -0.002637022 17 1 0.000218070 0.000044121 0.001091213 18 1 0.000051688 0.000333801 -0.000083414 19 1 0.000890961 -0.000161856 0.000393072 20 1 0.000716220 -0.001004440 -0.000704778 ------------------------------------------------------------------- Cartesian Forces: Max 0.022076015 RMS 0.004560505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014724045 RMS 0.001805370 Search for a local minimum. Step number 2 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.36D-02 DEPred=-1.36D-02 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6119D-01 Trust test= 9.95D-01 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00267 0.00528 0.01326 0.01532 Eigenvalues --- 0.01584 0.02633 0.02871 0.02875 0.03516 Eigenvalues --- 0.03594 0.04737 0.04757 0.05351 0.05353 Eigenvalues --- 0.05452 0.05453 0.05872 0.06386 0.14003 Eigenvalues --- 0.15876 0.15890 0.15991 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16125 Eigenvalues --- 0.17024 0.18378 0.20878 0.21996 0.27664 Eigenvalues --- 0.28718 0.28723 0.30239 0.30847 0.31849 Eigenvalues --- 0.31875 0.32121 0.32128 0.32129 0.32201 Eigenvalues --- 0.32246 0.32420 0.33092 0.33251 0.33269 Eigenvalues --- 0.33303 0.48507 0.54007 0.56995 RFO step: Lambda=-1.08283174D-03 EMin= 2.67175051D-03 Quartic linear search produced a step of 0.16701. Iteration 1 RMS(Cart)= 0.02974194 RMS(Int)= 0.00039295 Iteration 2 RMS(Cart)= 0.00046048 RMS(Int)= 0.00005786 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005786 ClnCor: largest displacement from symmetrization is 3.87D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86612 0.00008 0.00205 -0.00230 -0.00022 2.86590 R2 2.94017 -0.00066 0.00493 -0.00888 -0.00394 2.93622 R3 2.90316 0.00091 -0.00045 0.00400 0.00355 2.90671 R4 2.09331 -0.00080 -0.00291 -0.00093 -0.00384 2.08948 R5 2.54833 -0.00541 0.00245 -0.01209 -0.00965 2.53867 R6 2.05963 -0.00094 -0.00437 -0.00026 -0.00463 2.05499 R7 2.71653 0.01472 0.03063 0.00840 0.03899 2.75551 R8 2.06111 -0.00168 -0.00418 -0.00300 -0.00717 2.05393 R9 2.54833 -0.00541 0.00245 -0.01209 -0.00965 2.53867 R10 2.06111 -0.00168 -0.00418 -0.00300 -0.00717 2.05393 R11 2.86612 0.00008 0.00205 -0.00230 -0.00022 2.86590 R12 2.05963 -0.00094 -0.00437 -0.00026 -0.00463 2.05499 R13 2.09331 -0.00080 -0.00291 -0.00093 -0.00384 2.08948 R14 2.90316 0.00091 -0.00045 0.00400 0.00355 2.90671 R15 2.07354 -0.00109 -0.00508 -0.00045 -0.00553 2.06801 R16 2.07362 -0.00035 -0.00542 0.00247 -0.00295 2.07067 R17 2.07410 -0.00070 -0.00534 0.00115 -0.00419 2.06990 R18 2.07354 -0.00109 -0.00508 -0.00045 -0.00553 2.06801 R19 2.07362 -0.00035 -0.00542 0.00247 -0.00295 2.07067 R20 2.07410 -0.00070 -0.00534 0.00115 -0.00419 2.06990 A1 1.96924 0.00018 0.00430 -0.00680 -0.00255 1.96668 A2 1.93127 0.00041 0.00078 0.01141 0.01213 1.94340 A3 1.84920 0.00026 0.00184 0.00792 0.00984 1.85904 A4 1.95135 -0.00051 -0.00108 -0.00047 -0.00155 1.94979 A5 1.88189 -0.00032 -0.00333 -0.00945 -0.01289 1.86900 A6 1.87477 -0.00000 -0.00274 -0.00266 -0.00557 1.86919 A7 2.12481 0.00183 -0.00314 0.00869 0.00541 2.13021 A8 2.05290 -0.00128 -0.00042 -0.00518 -0.00566 2.04723 A9 2.10103 -0.00051 0.00369 -0.00153 0.00212 2.10314 A10 2.11709 -0.00202 -0.00103 -0.00744 -0.00861 2.10849 A11 2.07281 0.00357 -0.00092 0.02300 0.02214 2.09495 A12 2.09281 -0.00155 0.00197 -0.01552 -0.01348 2.07933 A13 2.11709 -0.00202 -0.00103 -0.00744 -0.00861 2.10849 A14 2.09281 -0.00155 0.00197 -0.01552 -0.01348 2.07933 A15 2.07281 0.00357 -0.00092 0.02300 0.02214 2.09495 A16 2.12481 0.00183 -0.00314 0.00869 0.00541 2.13021 A17 2.10103 -0.00051 0.00369 -0.00153 0.00212 2.10314 A18 2.05290 -0.00128 -0.00042 -0.00518 -0.00566 2.04723 A19 1.96924 0.00018 0.00430 -0.00680 -0.00255 1.96668 A20 1.88189 -0.00032 -0.00333 -0.00945 -0.01289 1.86900 A21 1.95135 -0.00051 -0.00108 -0.00047 -0.00155 1.94979 A22 1.84920 0.00026 0.00184 0.00792 0.00984 1.85904 A23 1.93127 0.00041 0.00078 0.01141 0.01213 1.94340 A24 1.87477 -0.00000 -0.00274 -0.00266 -0.00557 1.86919 A25 1.95332 -0.00009 0.00057 0.00013 0.00070 1.95402 A26 1.93188 0.00007 -0.00123 0.00056 -0.00068 1.93120 A27 1.94227 -0.00079 -0.00056 -0.00590 -0.00646 1.93581 A28 1.88188 0.00010 0.00018 0.00150 0.00168 1.88356 A29 1.87122 0.00054 0.00101 0.00457 0.00558 1.87680 A30 1.88011 0.00022 0.00010 -0.00057 -0.00049 1.87962 A31 1.95332 -0.00009 0.00057 0.00013 0.00070 1.95402 A32 1.93188 0.00007 -0.00123 0.00056 -0.00068 1.93120 A33 1.94227 -0.00079 -0.00056 -0.00590 -0.00646 1.93581 A34 1.88188 0.00010 0.00018 0.00150 0.00168 1.88356 A35 1.87122 0.00054 0.00101 0.00457 0.00558 1.87680 A36 1.88011 0.00022 0.00010 -0.00057 -0.00049 1.87962 D1 0.42352 -0.00006 -0.00154 0.00740 0.00576 0.42928 D2 -2.81905 0.00032 0.00021 0.02961 0.02972 -2.78933 D3 2.62458 -0.00028 0.00088 0.01060 0.01142 2.63599 D4 -0.61799 0.00010 0.00263 0.03280 0.03537 -0.58261 D5 -1.63175 0.00007 -0.00094 0.01762 0.01666 -1.61508 D6 1.40888 0.00045 0.00081 0.03983 0.04062 1.44950 D7 -0.56989 -0.00009 -0.00180 -0.01707 -0.01896 -0.58886 D8 1.46606 0.00013 0.00085 -0.01723 -0.01647 1.44959 D9 -2.76014 -0.00037 -0.00534 -0.02664 -0.03200 -2.79214 D10 -2.76014 -0.00037 -0.00534 -0.02664 -0.03200 -2.79214 D11 -0.72419 -0.00015 -0.00269 -0.02679 -0.02950 -0.75369 D12 1.33279 -0.00064 -0.00887 -0.03620 -0.04504 1.28776 D13 1.46606 0.00013 0.00085 -0.01723 -0.01647 1.44959 D14 -2.78117 0.00035 0.00350 -0.01738 -0.01397 -2.79514 D15 -0.72419 -0.00015 -0.00269 -0.02679 -0.02950 -0.75369 D16 3.09954 0.00003 -0.00131 -0.02385 -0.02514 3.07439 D17 -1.08392 0.00015 -0.00154 -0.02148 -0.02300 -1.10692 D18 1.00623 -0.00005 -0.00261 -0.02570 -0.02828 0.97794 D19 -0.97263 0.00019 0.00414 -0.02432 -0.02021 -0.99283 D20 1.12710 0.00031 0.00391 -0.02194 -0.01806 1.10904 D21 -3.06594 0.00011 0.00284 -0.02616 -0.02335 -3.08928 D22 1.08861 -0.00049 -0.00237 -0.03776 -0.04011 1.04850 D23 -3.09484 -0.00038 -0.00260 -0.03538 -0.03797 -3.13281 D24 -1.00470 -0.00057 -0.00366 -0.03960 -0.04325 -1.04795 D25 -0.06107 0.00043 0.00222 0.02051 0.02275 -0.03832 D26 3.04751 0.00047 0.00277 0.02184 0.02468 3.07219 D27 -3.09895 0.00007 0.00069 -0.00211 -0.00153 -3.10048 D28 0.00963 0.00012 0.00124 -0.00079 0.00040 0.01003 D29 -0.14365 -0.00065 -0.00226 -0.03597 -0.03819 -0.18184 D30 3.03133 -0.00079 -0.00276 -0.03802 -0.04076 2.99057 D31 3.03133 -0.00079 -0.00276 -0.03802 -0.04076 2.99057 D32 -0.07687 -0.00093 -0.00325 -0.04008 -0.04334 -0.12021 D33 -0.06107 0.00043 0.00222 0.02051 0.02275 -0.03832 D34 -3.09895 0.00007 0.00069 -0.00211 -0.00153 -3.10048 D35 3.04751 0.00047 0.00277 0.02184 0.02468 3.07219 D36 0.00963 0.00012 0.00124 -0.00079 0.00040 0.01003 D37 0.42352 -0.00006 -0.00154 0.00740 0.00576 0.42928 D38 -1.63175 0.00007 -0.00094 0.01762 0.01666 -1.61508 D39 2.62458 -0.00028 0.00088 0.01060 0.01142 2.63599 D40 -2.81905 0.00032 0.00021 0.02961 0.02972 -2.78933 D41 1.40888 0.00045 0.00081 0.03983 0.04062 1.44950 D42 -0.61799 0.00010 0.00263 0.03280 0.03537 -0.58261 D43 -0.97263 0.00019 0.00414 -0.02432 -0.02021 -0.99283 D44 1.12710 0.00031 0.00391 -0.02194 -0.01806 1.10904 D45 -3.06594 0.00011 0.00284 -0.02616 -0.02335 -3.08928 D46 3.09954 0.00003 -0.00131 -0.02385 -0.02514 3.07439 D47 -1.08392 0.00015 -0.00154 -0.02148 -0.02300 -1.10692 D48 1.00623 -0.00005 -0.00261 -0.02570 -0.02828 0.97794 D49 1.08861 -0.00049 -0.00237 -0.03776 -0.04011 1.04850 D50 -3.09484 -0.00038 -0.00260 -0.03538 -0.03797 -3.13281 D51 -1.00470 -0.00057 -0.00366 -0.03960 -0.04325 -1.04795 Item Value Threshold Converged? Maximum Force 0.014724 0.000450 NO RMS Force 0.001805 0.000300 NO Maximum Displacement 0.116989 0.001800 NO RMS Displacement 0.029774 0.001200 NO Predicted change in Energy=-5.902600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004947 0.000952 0.029007 2 6 0 -0.034738 -0.007637 1.545031 3 6 0 1.084835 -0.015473 2.287486 4 6 0 2.398729 -0.064012 1.656976 5 6 0 2.522233 -0.310261 0.342118 6 6 0 1.321800 -0.596680 -0.539304 7 1 0 1.199207 -1.695437 -0.556112 8 6 0 1.571596 -0.147313 -1.988999 9 1 0 0.738581 -0.410251 -2.648195 10 1 0 1.710935 0.938417 -2.038441 11 1 0 2.474104 -0.617574 -2.394111 12 1 0 3.505893 -0.383156 -0.115767 13 1 0 3.285450 0.073369 2.270320 14 1 0 1.019567 0.043765 3.370801 15 1 0 -1.010703 0.067099 2.018811 16 6 0 -1.235547 -0.685543 -0.567519 17 1 0 -1.250680 -0.625614 -1.660116 18 1 0 -1.263266 -1.744557 -0.287533 19 1 0 -2.155632 -0.219490 -0.198710 20 1 0 -0.030370 1.061912 -0.280338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516568 0.000000 3 C 2.503429 1.343408 0.000000 4 C 2.895634 2.436693 1.458155 0.000000 5 C 2.555703 2.841951 2.436693 1.343408 0.000000 6 C 1.553783 2.555703 2.895634 2.503429 1.516568 7 H 2.155540 2.964135 3.304756 2.999694 2.115639 8 C 2.559046 3.884480 4.306117 3.739548 2.522769 9 H 2.806192 4.282904 4.963536 4.627144 3.483300 10 H 2.839643 4.096787 4.473875 3.890248 2.807928 11 H 3.514372 4.709900 4.920361 4.089428 2.753853 12 H 3.524929 3.928783 3.431084 2.114304 1.087455 13 H 3.973718 3.399450 2.202475 1.086894 2.108942 14 H 3.492689 2.108942 1.086894 2.202475 3.399450 15 H 2.235004 1.087455 2.114304 3.431084 3.928783 16 C 1.538163 2.522769 3.739548 4.306117 3.884480 17 H 2.195978 3.483300 4.627144 4.963536 4.282904 18 H 2.180679 2.807928 3.890248 4.473875 4.096787 19 H 2.183701 2.753853 4.089428 4.920361 4.709900 20 H 1.105703 2.115639 2.999694 3.304756 2.964135 6 7 8 9 10 6 C 0.000000 7 H 1.105703 0.000000 8 C 1.538163 2.142084 0.000000 9 H 2.195978 2.498137 1.094344 0.000000 10 H 2.180679 3.065347 1.095751 1.770925 0.000000 11 H 2.183701 2.483021 1.095346 1.766234 1.769191 12 H 2.235004 2.690128 2.702984 3.751259 2.943655 13 H 3.492689 3.933168 4.596498 5.559876 4.668279 14 H 3.973718 4.298574 5.391539 6.042631 5.526146 15 H 3.524929 3.823671 4.772502 5.006875 4.962640 16 C 2.559046 2.635914 3.192233 2.881350 3.671868 17 H 2.806192 2.892281 2.881350 2.231556 3.370532 18 H 2.839643 2.477563 3.671868 3.370532 4.371487 19 H 3.514372 3.682540 4.135526 3.796424 4.435730 20 H 2.155540 3.031647 2.635914 2.892281 2.477563 11 12 13 14 15 11 H 0.000000 12 H 2.512050 0.000000 13 H 4.784621 2.439348 0.000000 14 H 5.982245 4.303514 2.519158 0.000000 15 H 5.664498 5.015854 4.303514 2.439348 0.000000 16 C 4.135526 4.772502 5.391539 4.596498 2.702984 17 H 3.796424 5.006875 6.042631 5.559876 3.751259 18 H 4.435730 4.962640 5.526146 4.668279 2.943655 19 H 5.139330 5.664498 5.982245 4.784621 2.512050 20 H 3.682540 3.823671 4.298574 3.933168 2.690128 16 17 18 19 20 16 C 0.000000 17 H 1.094344 0.000000 18 H 1.095751 1.770925 0.000000 19 H 1.095346 1.766234 1.769191 0.000000 20 H 2.142084 2.498137 3.065347 2.483021 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 0.135998 0.764895 -0.546959 2 6 0 -0.161415 1.411778 0.792096 3 6 0 -0.135998 0.716281 1.941175 4 6 0 0.135998 -0.716281 1.941175 5 6 0 0.161415 -1.411778 0.792096 6 6 0 -0.135998 -0.764895 -0.546959 7 1 0 -1.217876 -0.902496 -0.729127 8 6 0 0.608967 -1.475380 -1.689843 9 1 0 0.349177 -1.059734 -2.668279 10 1 0 1.693137 -1.382303 -1.561076 11 1 0 0.366593 -2.543381 -1.710119 12 1 0 0.326932 -2.486526 0.800973 13 1 0 0.290740 -1.225565 2.888816 14 1 0 -0.290740 1.225565 2.888816 15 1 0 -0.326932 2.486526 0.800973 16 6 0 -0.608967 1.475380 -1.689843 17 1 0 -0.349177 1.059734 -2.668279 18 1 0 -1.693137 1.382303 -1.561076 19 1 0 -0.366593 2.543381 -1.710119 20 1 0 1.217876 0.902496 -0.729127 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7646414 2.1282093 1.2768883 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2416728207 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 8.95D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/557158/Gau-4182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000000 -0.000000 0.005958 Ang= 0.68 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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=81780939. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.046562621 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0101 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 0.000214431 0.001461867 -0.000757604 2 6 0.002416873 -0.000285078 -0.000994602 3 6 -0.005492032 0.000759751 0.000583251 4 6 0.003949563 -0.001128948 -0.003769118 5 6 -0.002306282 0.000311548 0.001223020 6 6 -0.000590305 -0.001551834 -0.000018738 7 1 0.000358433 -0.000670918 0.000269498 8 6 0.000509356 0.000292493 0.000815355 9 1 -0.000228508 -0.000323449 -0.000066430 10 1 0.000108789 0.000802427 -0.000115903 11 1 0.000640164 -0.000306498 -0.000254728 12 1 0.000896321 0.000165621 -0.000459440 13 1 -0.000043128 0.000749636 0.000973825 14 1 0.000850022 -0.000556502 0.000692761 15 1 -0.000901197 -0.000166788 0.000449368 16 6 0.000341028 -0.000088949 0.000941057 17 1 0.000062020 0.000283600 -0.000277440 18 1 -0.000085697 -0.000796900 0.000163599 19 1 -0.000624880 0.000310156 0.000286295 20 1 -0.000074972 0.000738766 0.000315973 ------------------------------------------------------------------- Cartesian Forces: Max 0.005492032 RMS 0.001243151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003263166 RMS 0.000562872 Search for a local minimum. Step number 3 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.21D-04 DEPred=-5.90D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 8.4853D-01 6.3867D-01 Trust test= 1.39D+00 RLast= 2.13D-01 DXMaxT set to 6.39D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.00267 0.00492 0.01317 0.01478 Eigenvalues --- 0.01582 0.02518 0.02729 0.02875 0.03482 Eigenvalues --- 0.03589 0.04822 0.05010 0.05356 0.05363 Eigenvalues --- 0.05493 0.05496 0.05796 0.06366 0.13996 Eigenvalues --- 0.15242 0.15936 0.15992 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.16069 Eigenvalues --- 0.17025 0.18525 0.21112 0.21982 0.27951 Eigenvalues --- 0.28723 0.28814 0.30232 0.30592 0.31875 Eigenvalues --- 0.31938 0.32106 0.32128 0.32129 0.32145 Eigenvalues --- 0.32246 0.32671 0.33205 0.33251 0.33269 Eigenvalues --- 0.34819 0.42301 0.53980 0.57160 RFO step: Lambda=-2.66808160D-04 EMin= 2.57709168D-03 Quartic linear search produced a step of 0.20362. Iteration 1 RMS(Cart)= 0.02416023 RMS(Int)= 0.00025886 Iteration 2 RMS(Cart)= 0.00030785 RMS(Int)= 0.00004412 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004412 ClnCor: largest displacement from symmetrization is 7.75D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86590 -0.00067 -0.00004 -0.00225 -0.00231 2.86359 R2 2.93622 0.00090 -0.00080 0.00415 0.00330 2.93953 R3 2.90671 -0.00006 0.00072 -0.00048 0.00025 2.90695 R4 2.08948 0.00062 -0.00078 0.00213 0.00135 2.09082 R5 2.53867 -0.00149 -0.00197 -0.00222 -0.00416 2.53451 R6 2.05499 0.00099 -0.00094 0.00320 0.00225 2.05725 R7 2.75551 0.00326 0.00794 0.00845 0.01642 2.77194 R8 2.05393 0.00061 -0.00146 0.00199 0.00053 2.05446 R9 2.53867 -0.00149 -0.00197 -0.00222 -0.00416 2.53451 R10 2.05393 0.00061 -0.00146 0.00199 0.00053 2.05446 R11 2.86590 -0.00067 -0.00004 -0.00225 -0.00231 2.86359 R12 2.05499 0.00099 -0.00094 0.00320 0.00225 2.05725 R13 2.08948 0.00062 -0.00078 0.00213 0.00135 2.09082 R14 2.90671 -0.00006 0.00072 -0.00048 0.00025 2.90695 R15 2.06801 0.00029 -0.00113 0.00068 -0.00044 2.06757 R16 2.07067 0.00081 -0.00060 0.00242 0.00182 2.07249 R17 2.06990 0.00075 -0.00085 0.00228 0.00143 2.07133 R18 2.06801 0.00029 -0.00113 0.00068 -0.00044 2.06757 R19 2.07067 0.00081 -0.00060 0.00242 0.00182 2.07249 R20 2.06990 0.00075 -0.00085 0.00228 0.00143 2.07133 A1 1.96668 -0.00011 -0.00052 -0.00562 -0.00630 1.96039 A2 1.94340 -0.00081 0.00247 -0.01023 -0.00771 1.93569 A3 1.85904 0.00005 0.00200 -0.00023 0.00184 1.86088 A4 1.94979 0.00061 -0.00032 0.00363 0.00333 1.95312 A5 1.86900 0.00016 -0.00262 0.00869 0.00605 1.87506 A6 1.86919 0.00013 -0.00113 0.00505 0.00384 1.87303 A7 2.13021 0.00037 0.00110 0.00012 0.00108 2.13129 A8 2.04723 -0.00016 -0.00115 -0.00000 -0.00112 2.04611 A9 2.10314 -0.00021 0.00043 0.00007 0.00053 2.10368 A10 2.10849 -0.00039 -0.00175 -0.00272 -0.00455 2.10393 A11 2.09495 0.00112 0.00451 0.00705 0.01159 2.10655 A12 2.07933 -0.00073 -0.00274 -0.00419 -0.00691 2.07243 A13 2.10849 -0.00039 -0.00175 -0.00272 -0.00455 2.10393 A14 2.07933 -0.00073 -0.00274 -0.00419 -0.00691 2.07243 A15 2.09495 0.00112 0.00451 0.00705 0.01159 2.10655 A16 2.13021 0.00037 0.00110 0.00012 0.00108 2.13129 A17 2.10314 -0.00021 0.00043 0.00007 0.00053 2.10368 A18 2.04723 -0.00016 -0.00115 -0.00000 -0.00112 2.04611 A19 1.96668 -0.00011 -0.00052 -0.00562 -0.00630 1.96039 A20 1.86900 0.00016 -0.00262 0.00869 0.00605 1.87506 A21 1.94979 0.00061 -0.00032 0.00363 0.00333 1.95312 A22 1.85904 0.00005 0.00200 -0.00023 0.00184 1.86088 A23 1.94340 -0.00081 0.00247 -0.01023 -0.00771 1.93569 A24 1.86919 0.00013 -0.00113 0.00505 0.00384 1.87303 A25 1.95402 -0.00030 0.00014 -0.00238 -0.00224 1.95177 A26 1.93120 0.00020 -0.00014 0.00186 0.00172 1.93292 A27 1.93581 -0.00002 -0.00132 -0.00027 -0.00158 1.93422 A28 1.88356 0.00011 0.00034 0.00139 0.00174 1.88530 A29 1.87680 0.00007 0.00114 -0.00063 0.00050 1.87730 A30 1.87962 -0.00005 -0.00010 0.00009 -0.00002 1.87960 A31 1.95402 -0.00030 0.00014 -0.00238 -0.00224 1.95177 A32 1.93120 0.00020 -0.00014 0.00186 0.00172 1.93292 A33 1.93581 -0.00002 -0.00132 -0.00027 -0.00158 1.93422 A34 1.88356 0.00011 0.00034 0.00139 0.00174 1.88530 A35 1.87680 0.00007 0.00114 -0.00063 0.00050 1.87730 A36 1.87962 -0.00005 -0.00010 0.00009 -0.00002 1.87960 D1 0.42928 0.00027 0.00117 0.02162 0.02271 0.45199 D2 -2.78933 0.00023 0.00605 0.02435 0.03034 -2.75899 D3 2.63599 0.00034 0.00232 0.01376 0.01608 2.65207 D4 -0.58261 0.00030 0.00720 0.01649 0.02371 -0.55890 D5 -1.61508 0.00010 0.00339 0.01429 0.01768 -1.59740 D6 1.44950 0.00006 0.00827 0.01702 0.02531 1.47481 D7 -0.58886 -0.00048 -0.00386 -0.02976 -0.03360 -0.62246 D8 1.44959 -0.00037 -0.00335 -0.02774 -0.03112 1.41847 D9 -2.79214 0.00021 -0.00652 -0.01442 -0.02092 -2.81306 D10 -2.79214 0.00021 -0.00652 -0.01442 -0.02092 -2.81306 D11 -0.75369 0.00032 -0.00601 -0.01241 -0.01843 -0.77213 D12 1.28776 0.00090 -0.00917 0.00092 -0.00823 1.27952 D13 1.44959 -0.00037 -0.00335 -0.02774 -0.03112 1.41847 D14 -2.79514 -0.00027 -0.00284 -0.02573 -0.02863 -2.82377 D15 -0.75369 0.00032 -0.00601 -0.01241 -0.01843 -0.77213 D16 3.07439 -0.00011 -0.00512 -0.01840 -0.02347 3.05092 D17 -1.10692 -0.00004 -0.00468 -0.01695 -0.02159 -1.12851 D18 0.97794 0.00002 -0.00576 -0.01580 -0.02152 0.95643 D19 -0.99283 -0.00042 -0.00411 -0.03115 -0.03531 -1.02814 D20 1.10904 -0.00035 -0.00368 -0.02970 -0.03343 1.07561 D21 -3.08928 -0.00029 -0.00475 -0.02855 -0.03335 -3.12264 D22 1.04850 0.00018 -0.00817 -0.01562 -0.02378 1.02472 D23 -3.13281 0.00026 -0.00773 -0.01417 -0.02190 3.12847 D24 -1.04795 0.00031 -0.00881 -0.01303 -0.02183 -1.06978 D25 -0.03832 0.00001 0.00463 -0.00154 0.00309 -0.03522 D26 3.07219 0.00006 0.00502 0.00354 0.00862 3.08081 D27 -3.10048 0.00005 -0.00031 -0.00436 -0.00471 -3.10519 D28 0.01003 0.00010 0.00008 0.00072 0.00082 0.01084 D29 -0.18184 -0.00031 -0.00778 -0.01037 -0.01813 -0.19997 D30 2.99057 -0.00039 -0.00830 -0.01560 -0.02387 2.96669 D31 2.99057 -0.00039 -0.00830 -0.01560 -0.02387 2.96669 D32 -0.12021 -0.00047 -0.00882 -0.02084 -0.02962 -0.14983 D33 -0.03832 0.00001 0.00463 -0.00154 0.00309 -0.03522 D34 -3.10048 0.00005 -0.00031 -0.00436 -0.00471 -3.10519 D35 3.07219 0.00006 0.00502 0.00354 0.00862 3.08081 D36 0.01003 0.00010 0.00008 0.00072 0.00082 0.01084 D37 0.42928 0.00027 0.00117 0.02162 0.02271 0.45199 D38 -1.61508 0.00010 0.00339 0.01429 0.01768 -1.59740 D39 2.63599 0.00034 0.00232 0.01376 0.01608 2.65207 D40 -2.78933 0.00023 0.00605 0.02435 0.03034 -2.75899 D41 1.44950 0.00006 0.00827 0.01702 0.02531 1.47481 D42 -0.58261 0.00030 0.00720 0.01649 0.02371 -0.55890 D43 -0.99283 -0.00042 -0.00411 -0.03115 -0.03531 -1.02814 D44 1.10904 -0.00035 -0.00368 -0.02970 -0.03343 1.07561 D45 -3.08928 -0.00029 -0.00475 -0.02855 -0.03335 -3.12264 D46 3.07439 -0.00011 -0.00512 -0.01840 -0.02347 3.05092 D47 -1.10692 -0.00004 -0.00468 -0.01695 -0.02159 -1.12851 D48 0.97794 0.00002 -0.00576 -0.01580 -0.02152 0.95643 D49 1.04850 0.00018 -0.00817 -0.01562 -0.02378 1.02472 D50 -3.13281 0.00026 -0.00773 -0.01417 -0.02190 3.12847 D51 -1.04795 0.00031 -0.00881 -0.01303 -0.02183 -1.06978 Item Value Threshold Converged? Maximum Force 0.003263 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.101287 0.001800 NO RMS Displacement 0.024200 0.001200 NO Predicted change in Energy=-1.535890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006983 0.007808 0.028819 2 6 0 -0.035596 -0.019912 1.543314 3 6 0 1.079895 -0.027241 2.287933 4 6 0 2.401101 -0.052858 1.651227 5 6 0 2.520332 -0.298647 0.338138 6 6 0 1.321000 -0.603241 -0.536564 7 1 0 1.201378 -1.703171 -0.537776 8 6 0 1.577047 -0.168902 -1.989882 9 1 0 0.758214 -0.463850 -2.652901 10 1 0 1.691389 0.919855 -2.055591 11 1 0 2.496049 -0.624315 -2.376500 12 1 0 3.502868 -0.351074 -0.127727 13 1 0 3.281867 0.107574 2.268045 14 1 0 1.023115 0.009551 3.373002 15 1 0 -1.015211 0.033215 2.015212 16 6 0 -1.241576 -0.664093 -0.567831 17 1 0 -1.271409 -0.572277 -1.657673 18 1 0 -1.266042 -1.731338 -0.316486 19 1 0 -2.156272 -0.207649 -0.172317 20 1 0 -0.018192 1.073080 -0.269037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515348 0.000000 3 C 2.501193 1.341205 0.000000 4 C 2.892696 2.439308 1.466846 0.000000 5 C 2.550788 2.839527 2.439308 1.341205 0.000000 6 C 1.555532 2.550788 2.892696 2.501193 1.515348 7 H 2.162188 2.948627 3.287572 2.992423 2.116495 8 C 2.563489 3.886681 4.308936 3.734997 2.515213 9 H 2.824611 4.293651 4.970508 4.625312 3.475437 10 H 2.830869 4.100946 4.487441 3.897482 2.811020 11 H 3.518606 4.705260 4.911102 4.069172 2.734210 12 H 3.517743 3.927184 3.436726 2.113646 1.088649 13 H 3.968495 3.398094 2.206184 1.087176 2.114117 14 H 3.495152 2.114117 1.087176 2.206184 3.398094 15 H 2.234119 1.088649 2.113646 3.436726 3.927184 16 C 1.538292 2.515213 3.734997 4.308936 3.886681 17 H 2.194320 3.475437 4.625312 4.970508 4.293651 18 H 2.182763 2.811020 3.897482 4.487441 4.100946 19 H 2.183243 2.734210 4.069172 4.911102 4.705260 20 H 1.106416 2.116495 2.992423 3.287572 2.948627 6 7 8 9 10 6 C 0.000000 7 H 1.106416 0.000000 8 C 1.538292 2.145628 0.000000 9 H 2.194320 2.491198 1.094109 0.000000 10 H 2.182763 3.069876 1.096715 1.772634 0.000000 11 H 2.183243 2.494195 1.096102 1.766980 1.770571 12 H 2.234119 2.700585 2.685069 3.731266 2.934856 13 H 3.495152 3.934445 4.594865 5.559771 4.677954 14 H 3.968495 4.273099 5.394368 6.050271 5.544805 15 H 3.517743 3.800796 4.775084 5.018305 4.968225 16 C 2.563489 2.654923 3.195634 2.895993 3.650289 17 H 2.824611 2.940709 2.895993 2.263096 3.341103 18 H 2.830869 2.477483 3.650289 3.341103 4.335863 19 H 3.518606 3.693773 4.152434 3.835774 4.429727 20 H 2.162188 3.044198 2.654923 2.940709 2.477483 11 12 13 14 15 11 H 0.000000 12 H 2.478976 0.000000 13 H 4.767071 2.449270 0.000000 14 H 5.968927 4.305152 2.516445 0.000000 15 H 5.661133 5.015268 4.305152 2.449270 0.000000 16 C 4.152434 4.775084 5.394368 4.594865 2.685069 17 H 3.835774 5.018305 6.050271 5.559771 3.731266 18 H 4.429727 4.968225 5.544805 4.677954 2.934856 19 H 5.164893 5.661133 5.968927 4.767071 2.478976 20 H 3.693773 3.800796 4.273099 3.934445 2.700585 16 17 18 19 20 16 C 0.000000 17 H 1.094109 0.000000 18 H 1.096715 1.772634 0.000000 19 H 1.096102 1.766980 1.770571 0.000000 20 H 2.145628 2.491198 3.069876 2.494195 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 0.145710 0.763995 -0.544636 2 6 0 -0.168137 1.409772 0.789811 3 6 0 -0.145710 0.718803 1.939111 4 6 0 0.145710 -0.718803 1.939111 5 6 0 0.168137 -1.409772 0.789811 6 6 0 -0.145710 -0.763995 -0.544636 7 1 0 -1.231650 -0.894328 -0.711675 8 6 0 0.583746 -1.487367 -1.689613 9 1 0 0.297183 -1.091826 -2.668645 10 1 0 1.670439 -1.381868 -1.585929 11 1 0 0.351056 -2.558474 -1.684644 12 1 0 0.351028 -2.482943 0.793181 13 1 0 0.319493 -1.216983 2.889672 14 1 0 -0.319493 1.216983 2.889672 15 1 0 -0.351028 2.482943 0.793181 16 6 0 -0.583746 1.487367 -1.689613 17 1 0 -0.297183 1.091826 -2.668645 18 1 0 -1.670439 1.381868 -1.585929 19 1 0 -0.351056 2.558474 -1.684644 20 1 0 1.231650 0.894328 -0.711675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7599715 2.1350939 1.2762244 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2496085668 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.12D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/557158/Gau-4182.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.000000 0.000000 0.002448 Ang= 0.28 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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=81780939. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.046730715 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0101 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 0.000334033 -0.000290602 -0.000831498 2 6 0.000127701 -0.000148227 0.000087909 3 6 0.001312016 0.000291131 -0.000633885 4 6 -0.001284795 -0.000284616 0.000690108 5 6 -0.000024836 0.000172849 0.000124553 6 6 -0.000879907 0.000159945 -0.000295969 7 1 -0.000158568 0.000051709 0.000219217 8 6 0.000007301 -0.000046614 0.000573035 9 1 -0.000306898 -0.000126864 -0.000417657 10 1 0.000025662 0.000128718 0.000006454 11 1 0.000153432 -0.000132342 -0.000165053 12 1 0.000313094 0.000090189 -0.000031006 13 1 0.000214077 0.000345029 0.000194797 14 1 0.000048542 -0.000282170 0.000347626 15 1 -0.000211412 -0.000065851 0.000241022 16 6 0.000435923 0.000152702 0.000342416 17 1 -0.000143915 0.000018960 -0.000513466 18 1 0.000000563 -0.000122441 0.000047712 19 1 -0.000235769 0.000112635 -0.000005007 20 1 0.000273755 -0.000024138 0.000018693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312016 RMS 0.000375414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001307243 RMS 0.000219725 Search for a local minimum. Step number 4 out of a maximum of 117 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 1 2 3 4 DE= -1.68D-04 DEPred=-1.54D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.0741D+00 5.0704D-01 Trust test= 1.09D+00 RLast= 1.69D-01 DXMaxT set to 6.39D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00249 0.00267 0.00397 0.01316 0.01467 Eigenvalues --- 0.01583 0.02438 0.02685 0.02875 0.03535 Eigenvalues --- 0.03635 0.04767 0.05091 0.05369 0.05373 Eigenvalues --- 0.05495 0.05500 0.05834 0.06454 0.13958 Eigenvalues --- 0.15674 0.15946 0.15987 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16050 0.16177 Eigenvalues --- 0.16920 0.18410 0.21303 0.21976 0.28089 Eigenvalues --- 0.28723 0.28879 0.30222 0.31493 0.31875 Eigenvalues --- 0.31982 0.32128 0.32129 0.32135 0.32246 Eigenvalues --- 0.32351 0.32655 0.33251 0.33269 0.33314 Eigenvalues --- 0.33786 0.44791 0.53949 0.57807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-6.29554847D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.49792 -0.49792 Iteration 1 RMS(Cart)= 0.01947141 RMS(Int)= 0.00011113 Iteration 2 RMS(Cart)= 0.00016761 RMS(Int)= 0.00004334 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004334 ClnCor: largest displacement from symmetrization is 3.19D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86359 0.00060 -0.00115 0.00261 0.00144 2.86503 R2 2.93953 -0.00086 0.00165 -0.00502 -0.00343 2.93610 R3 2.90695 -0.00007 0.00012 -0.00019 -0.00007 2.90688 R4 2.09082 -0.00003 0.00067 -0.00069 -0.00002 2.09081 R5 2.53451 0.00030 -0.00207 0.00159 -0.00045 2.53406 R6 2.05725 0.00029 0.00112 0.00007 0.00119 2.05844 R7 2.77194 -0.00131 0.00818 -0.00593 0.00230 2.77424 R8 2.05446 0.00033 0.00026 0.00064 0.00090 2.05537 R9 2.53451 0.00030 -0.00207 0.00159 -0.00045 2.53406 R10 2.05446 0.00033 0.00026 0.00064 0.00090 2.05537 R11 2.86359 0.00060 -0.00115 0.00261 0.00144 2.86503 R12 2.05725 0.00029 0.00112 0.00007 0.00119 2.05844 R13 2.09082 -0.00003 0.00067 -0.00069 -0.00002 2.09081 R14 2.90695 -0.00007 0.00012 -0.00019 -0.00007 2.90688 R15 2.06757 0.00052 -0.00022 0.00165 0.00143 2.06900 R16 2.07249 0.00013 0.00091 -0.00025 0.00066 2.07315 R17 2.07133 0.00024 0.00071 0.00020 0.00092 2.07225 R18 2.06757 0.00052 -0.00022 0.00165 0.00143 2.06900 R19 2.07249 0.00013 0.00091 -0.00025 0.00066 2.07315 R20 2.07133 0.00024 0.00071 0.00020 0.00092 2.07225 A1 1.96039 -0.00013 -0.00313 -0.00175 -0.00504 1.95534 A2 1.93569 0.00011 -0.00384 0.00509 0.00132 1.93701 A3 1.86088 0.00005 0.00091 0.00085 0.00180 1.86268 A4 1.95312 0.00001 0.00166 0.00006 0.00176 1.95489 A5 1.87506 -0.00003 0.00301 -0.00394 -0.00091 1.87415 A6 1.87303 -0.00000 0.00191 -0.00057 0.00129 1.87433 A7 2.13129 0.00008 0.00054 -0.00153 -0.00114 2.13015 A8 2.04611 0.00010 -0.00056 0.00164 0.00115 2.04726 A9 2.10368 -0.00018 0.00027 -0.00032 0.00001 2.10369 A10 2.10393 0.00001 -0.00227 0.00021 -0.00211 2.10182 A11 2.10655 0.00007 0.00577 -0.00180 0.00400 2.11055 A12 2.07243 -0.00008 -0.00344 0.00159 -0.00183 2.07060 A13 2.10393 0.00001 -0.00227 0.00021 -0.00211 2.10182 A14 2.07243 -0.00008 -0.00344 0.00159 -0.00183 2.07060 A15 2.10655 0.00007 0.00577 -0.00180 0.00400 2.11055 A16 2.13129 0.00008 0.00054 -0.00153 -0.00114 2.13015 A17 2.10368 -0.00018 0.00027 -0.00032 0.00001 2.10369 A18 2.04611 0.00010 -0.00056 0.00164 0.00115 2.04726 A19 1.96039 -0.00013 -0.00313 -0.00175 -0.00504 1.95534 A20 1.87506 -0.00003 0.00301 -0.00394 -0.00091 1.87415 A21 1.95312 0.00001 0.00166 0.00006 0.00176 1.95489 A22 1.86088 0.00005 0.00091 0.00085 0.00180 1.86268 A23 1.93569 0.00011 -0.00384 0.00509 0.00132 1.93701 A24 1.87303 -0.00000 0.00191 -0.00057 0.00129 1.87433 A25 1.95177 0.00016 -0.00112 0.00188 0.00076 1.95253 A26 1.93292 -0.00005 0.00086 -0.00084 0.00001 1.93293 A27 1.93422 0.00005 -0.00079 0.00048 -0.00031 1.93391 A28 1.88530 -0.00004 0.00087 -0.00056 0.00031 1.88560 A29 1.87730 -0.00013 0.00025 -0.00094 -0.00069 1.87661 A30 1.87960 -0.00000 -0.00001 -0.00011 -0.00011 1.87949 A31 1.95177 0.00016 -0.00112 0.00188 0.00076 1.95253 A32 1.93292 -0.00005 0.00086 -0.00084 0.00001 1.93293 A33 1.93422 0.00005 -0.00079 0.00048 -0.00031 1.93391 A34 1.88530 -0.00004 0.00087 -0.00056 0.00031 1.88560 A35 1.87730 -0.00013 0.00025 -0.00094 -0.00069 1.87661 A36 1.87960 -0.00000 -0.00001 -0.00011 -0.00011 1.87949 D1 0.45199 0.00011 0.01131 0.00802 0.01927 0.47127 D2 -2.75899 0.00009 0.01511 0.00461 0.01968 -2.73931 D3 2.65207 0.00011 0.00801 0.01075 0.01876 2.67083 D4 -0.55890 0.00009 0.01181 0.00734 0.01916 -0.53974 D5 -1.59740 0.00019 0.00880 0.01323 0.02204 -1.57537 D6 1.47481 0.00017 0.01260 0.00981 0.02244 1.49724 D7 -0.62246 -0.00000 -0.01673 -0.01047 -0.02715 -0.64961 D8 1.41847 -0.00004 -0.01549 -0.01286 -0.02834 1.39013 D9 -2.81306 -0.00005 -0.01042 -0.01595 -0.02634 -2.83940 D10 -2.81306 -0.00005 -0.01042 -0.01595 -0.02634 -2.83940 D11 -0.77213 -0.00009 -0.00918 -0.01833 -0.02753 -0.79965 D12 1.27952 -0.00010 -0.00410 -0.02143 -0.02552 1.25400 D13 1.41847 -0.00004 -0.01549 -0.01286 -0.02834 1.39013 D14 -2.82377 -0.00007 -0.01426 -0.01524 -0.02953 -2.85331 D15 -0.77213 -0.00009 -0.00918 -0.01833 -0.02753 -0.79965 D16 3.05092 0.00006 -0.01169 0.01143 -0.00020 3.05072 D17 -1.12851 0.00008 -0.01075 0.01141 0.00071 -1.12780 D18 0.95643 0.00008 -0.01071 0.01104 0.00038 0.95681 D19 -1.02814 -0.00002 -0.01758 0.01313 -0.00450 -1.03264 D20 1.07561 0.00000 -0.01664 0.01311 -0.00359 1.07203 D21 -3.12264 0.00000 -0.01661 0.01274 -0.00392 -3.12655 D22 1.02472 -0.00005 -0.01184 0.00803 -0.00381 1.02090 D23 3.12847 -0.00003 -0.01091 0.00800 -0.00290 3.12557 D24 -1.06978 -0.00003 -0.01087 0.00764 -0.00323 -1.07301 D25 -0.03522 0.00007 0.00154 -0.00090 0.00065 -0.03457 D26 3.08081 0.00012 0.00429 -0.00099 0.00335 3.08416 D27 -3.10519 0.00008 -0.00235 0.00255 0.00019 -3.10500 D28 0.01084 0.00013 0.00041 0.00246 0.00289 0.01373 D29 -0.19997 -0.00007 -0.00902 -0.00259 -0.01159 -0.21156 D30 2.96669 -0.00012 -0.01189 -0.00245 -0.01431 2.95238 D31 2.96669 -0.00012 -0.01189 -0.00245 -0.01431 2.95238 D32 -0.14983 -0.00016 -0.01475 -0.00232 -0.01703 -0.16686 D33 -0.03522 0.00007 0.00154 -0.00090 0.00065 -0.03457 D34 -3.10519 0.00008 -0.00235 0.00255 0.00019 -3.10500 D35 3.08081 0.00012 0.00429 -0.00099 0.00335 3.08416 D36 0.01084 0.00013 0.00041 0.00246 0.00289 0.01373 D37 0.45199 0.00011 0.01131 0.00802 0.01927 0.47127 D38 -1.59740 0.00019 0.00880 0.01323 0.02204 -1.57537 D39 2.65207 0.00011 0.00801 0.01075 0.01876 2.67083 D40 -2.75899 0.00009 0.01511 0.00461 0.01968 -2.73931 D41 1.47481 0.00017 0.01260 0.00981 0.02244 1.49724 D42 -0.55890 0.00009 0.01181 0.00734 0.01916 -0.53974 D43 -1.02814 -0.00002 -0.01758 0.01313 -0.00450 -1.03264 D44 1.07561 0.00000 -0.01664 0.01311 -0.00359 1.07203 D45 -3.12264 0.00000 -0.01661 0.01274 -0.00392 -3.12655 D46 3.05092 0.00006 -0.01169 0.01143 -0.00020 3.05072 D47 -1.12851 0.00008 -0.01075 0.01141 0.00071 -1.12780 D48 0.95643 0.00008 -0.01071 0.01104 0.00038 0.95681 D49 1.02472 -0.00005 -0.01184 0.00803 -0.00381 1.02090 D50 3.12847 -0.00003 -0.01091 0.00800 -0.00290 3.12557 D51 -1.06978 -0.00003 -0.01087 0.00764 -0.00323 -1.07301 Item Value Threshold Converged? Maximum Force 0.001307 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.065325 0.001800 NO RMS Displacement 0.019509 0.001200 NO Predicted change in Energy=-3.154721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010277 0.009800 0.031815 2 6 0 -0.034237 -0.036550 1.546561 3 6 0 1.080799 -0.039229 2.291459 4 6 0 2.402195 -0.040392 1.651827 5 6 0 2.520507 -0.281641 0.338059 6 6 0 1.321448 -0.604338 -0.531831 7 1 0 1.204200 -1.704414 -0.517010 8 6 0 1.571908 -0.188282 -1.991419 9 1 0 0.753307 -0.496923 -2.649723 10 1 0 1.680603 0.900401 -2.072047 11 1 0 2.492947 -0.644287 -2.373845 12 1 0 3.502556 -0.316571 -0.131927 13 1 0 3.280144 0.137006 2.268856 14 1 0 1.027467 -0.019251 3.377621 15 1 0 -1.015172 -0.001354 2.018847 16 6 0 -1.241304 -0.645878 -0.576345 17 1 0 -1.268854 -0.539767 -1.665708 18 1 0 -1.273827 -1.716329 -0.338388 19 1 0 -2.154072 -0.187894 -0.176834 20 1 0 -0.003952 1.078408 -0.254562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516108 0.000000 3 C 2.500882 1.340965 0.000000 4 C 2.889330 2.438707 1.468065 0.000000 5 C 2.545580 2.836770 2.438707 1.340965 0.000000 6 C 1.553716 2.545580 2.889330 2.500882 1.516108 7 H 2.159906 2.928109 3.267349 2.984630 2.118512 8 C 2.563475 3.888448 4.313519 3.739584 2.516947 9 H 2.828340 4.294295 4.973129 4.629318 3.477956 10 H 2.830088 4.112528 4.503649 3.908072 2.812699 11 H 3.518336 4.703785 4.911753 4.071727 2.736183 12 H 3.511317 3.924875 3.437241 2.113965 1.089278 13 H 3.963908 3.396609 2.206510 1.087654 2.116670 14 H 3.497132 2.116670 1.087654 2.206510 3.396609 15 H 2.236061 1.089278 2.113965 3.437241 3.924875 16 C 1.538255 2.516947 3.739584 4.313519 3.888448 17 H 2.195401 3.477956 4.629318 4.973129 4.294295 18 H 2.183002 2.812699 3.908072 4.503649 4.112528 19 H 2.183351 2.736183 4.071727 4.911753 4.703785 20 H 1.106407 2.118512 2.984630 3.267349 2.928109 6 7 8 9 10 6 C 0.000000 7 H 1.106407 0.000000 8 C 1.538255 2.146566 0.000000 9 H 2.195401 2.491947 1.094865 0.000000 10 H 2.183002 3.070857 1.097063 1.773726 0.000000 11 H 2.183351 2.496513 1.096587 1.767533 1.771170 12 H 2.236061 2.712349 2.683575 3.732317 2.926534 13 H 3.497132 3.932102 4.601503 5.565896 4.688790 14 H 3.963908 4.247254 5.399220 6.052454 5.565180 15 H 3.511317 3.775792 4.775999 5.016837 4.981545 16 C 2.563475 2.665429 3.182136 2.880895 3.628450 17 H 2.828340 2.965115 2.880895 2.249278 3.307339 18 H 2.830088 2.484485 3.628450 3.307339 4.310628 19 H 3.518336 3.700479 4.144351 3.829299 4.413723 20 H 2.159906 3.045096 2.665429 2.965115 2.484485 11 12 13 14 15 11 H 0.000000 12 H 2.480505 0.000000 13 H 4.773340 2.453357 0.000000 14 H 5.968054 4.304811 2.515618 0.000000 15 H 5.658270 5.013488 4.304811 2.453357 0.000000 16 C 4.144351 4.775999 5.399220 4.601503 2.683575 17 H 3.829299 5.016837 6.052454 5.565896 3.732317 18 H 4.413723 4.981545 5.565180 4.688790 2.926534 19 H 5.160420 5.658270 5.968054 4.773340 2.480505 20 H 3.700479 3.775792 4.247254 3.932102 2.712349 16 17 18 19 20 16 C 0.000000 17 H 1.094865 0.000000 18 H 1.097063 1.773726 0.000000 19 H 1.096587 1.767533 1.771170 0.000000 20 H 2.146566 2.491947 3.070857 2.496513 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 0.152882 0.761666 -0.540782 2 6 0 -0.174914 1.407559 0.791118 3 6 0 -0.152882 0.717935 1.940953 4 6 0 0.152882 -0.717935 1.940953 5 6 0 0.174914 -1.407559 0.791118 6 6 0 -0.152882 -0.761666 -0.540782 7 1 0 -1.242428 -0.880070 -0.692455 8 6 0 0.554084 -1.491472 -1.695690 9 1 0 0.256132 -1.095084 -2.671821 10 1 0 1.643321 -1.394587 -1.607816 11 1 0 0.312907 -2.561166 -1.686147 12 1 0 0.368040 -2.479579 0.792403 13 1 0 0.339256 -1.211193 2.892243 14 1 0 -0.339256 1.211193 2.892243 15 1 0 -0.368040 2.479579 0.792403 16 6 0 -0.554084 1.491472 -1.695690 17 1 0 -0.256132 1.095084 -2.671821 18 1 0 -1.643321 1.394587 -1.607816 19 1 0 -0.312907 2.561166 -1.686147 20 1 0 1.242428 0.880070 -0.692455 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7720187 2.1316009 1.2750669 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2976455600 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.27D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/557158/Gau-4182.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 -0.000000 0.000000 0.003367 Ang= 0.39 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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=81780939. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.046777221 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0102 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 0.000127483 -0.000294710 -0.000619072 2 6 -0.000938884 -0.000032435 0.000185835 3 6 0.002442038 0.000182960 -0.000686971 4 6 -0.002041182 -0.000087013 0.001514911 5 6 0.000727429 -0.000018177 -0.000622579 6 6 -0.000586487 0.000184845 -0.000328970 7 1 -0.000046722 0.000001146 0.000202680 8 6 0.000068291 -0.000154218 0.000274618 9 1 0.000140465 0.000028954 -0.000045094 10 1 -0.000026093 -0.000068298 -0.000020587 11 1 -0.000073157 0.000026374 -0.000020804 12 1 -0.000066889 0.000130409 0.000118301 13 1 0.000132424 0.000090126 -0.000230128 14 1 -0.000253145 -0.000119021 -0.000019214 15 1 0.000145287 -0.000111644 0.000043624 16 6 0.000156600 0.000208047 0.000189881 17 1 -0.000120080 -0.000024075 0.000087197 18 1 -0.000005828 0.000060658 -0.000045343 19 1 0.000031899 -0.000036250 -0.000064411 20 1 0.000186550 0.000032322 0.000086126 ------------------------------------------------------------------- Cartesian Forces: Max 0.002442038 RMS 0.000521807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001749548 RMS 0.000217183 Search for a local minimum. Step number 5 out of a maximum of 117 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 1 2 3 4 5 DE= -4.65D-05 DEPred=-3.15D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.0741D+00 3.4078D-01 Trust test= 1.47D+00 RLast= 1.14D-01 DXMaxT set to 6.39D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00140 0.00267 0.00314 0.01317 0.01464 Eigenvalues --- 0.01584 0.02494 0.02688 0.02874 0.03544 Eigenvalues --- 0.03685 0.04759 0.05199 0.05364 0.05370 Eigenvalues --- 0.05496 0.05502 0.05838 0.06475 0.13783 Eigenvalues --- 0.15847 0.15945 0.15996 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.16097 0.16859 Eigenvalues --- 0.17022 0.18417 0.21972 0.22645 0.28325 Eigenvalues --- 0.28723 0.29268 0.30214 0.31061 0.31875 Eigenvalues --- 0.31979 0.32128 0.32129 0.32132 0.32246 Eigenvalues --- 0.32661 0.33034 0.33251 0.33269 0.33537 Eigenvalues --- 0.33967 0.46788 0.53925 0.60895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-6.78532119D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.17943 -0.88787 -0.29157 Iteration 1 RMS(Cart)= 0.02943023 RMS(Int)= 0.00027076 Iteration 2 RMS(Cart)= 0.00037509 RMS(Int)= 0.00011248 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011248 ClnCor: largest displacement from symmetrization is 6.06D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86503 0.00028 0.00102 0.00073 0.00168 2.86671 R2 2.93610 -0.00022 -0.00308 -0.00073 -0.00396 2.93214 R3 2.90688 -0.00021 -0.00001 -0.00079 -0.00080 2.90608 R4 2.09081 0.00001 0.00037 -0.00016 0.00021 2.09102 R5 2.53406 0.00054 -0.00175 0.00167 0.00000 2.53406 R6 2.05844 -0.00012 0.00206 -0.00132 0.00075 2.05918 R7 2.77424 -0.00175 0.00751 -0.00796 -0.00029 2.77395 R8 2.05537 -0.00001 0.00122 -0.00059 0.00063 2.05600 R9 2.53406 0.00054 -0.00175 0.00167 0.00000 2.53406 R10 2.05537 -0.00001 0.00122 -0.00059 0.00063 2.05600 R11 2.86503 0.00028 0.00102 0.00073 0.00168 2.86671 R12 2.05844 -0.00012 0.00206 -0.00132 0.00075 2.05918 R13 2.09081 0.00001 0.00037 -0.00016 0.00021 2.09102 R14 2.90688 -0.00021 -0.00001 -0.00079 -0.00080 2.90608 R15 2.06900 -0.00009 0.00156 -0.00088 0.00067 2.06967 R16 2.07315 -0.00007 0.00131 -0.00069 0.00062 2.07376 R17 2.07225 -0.00006 0.00150 -0.00079 0.00071 2.07296 R18 2.06900 -0.00009 0.00156 -0.00088 0.00067 2.06967 R19 2.07315 -0.00007 0.00131 -0.00069 0.00062 2.07376 R20 2.07225 -0.00006 0.00150 -0.00079 0.00071 2.07296 A1 1.95534 -0.00006 -0.00779 0.00052 -0.00768 1.94766 A2 1.93701 -0.00013 -0.00069 0.00062 0.00013 1.93714 A3 1.86268 0.00002 0.00266 -0.00141 0.00131 1.86398 A4 1.95489 0.00021 0.00305 0.00145 0.00468 1.95956 A5 1.87415 -0.00006 0.00069 -0.00144 -0.00072 1.87343 A6 1.87433 0.00001 0.00264 -0.00001 0.00253 1.87685 A7 2.13015 -0.00019 -0.00103 -0.00165 -0.00302 2.12713 A8 2.04726 0.00021 0.00103 0.00152 0.00272 2.04998 A9 2.10369 -0.00002 0.00017 0.00005 0.00039 2.10408 A10 2.10182 0.00022 -0.00382 0.00180 -0.00214 2.09968 A11 2.11055 -0.00037 0.00810 -0.00516 0.00299 2.11354 A12 2.07060 0.00015 -0.00417 0.00334 -0.00079 2.06981 A13 2.10182 0.00022 -0.00382 0.00180 -0.00214 2.09968 A14 2.07060 0.00015 -0.00417 0.00334 -0.00079 2.06981 A15 2.11055 -0.00037 0.00810 -0.00516 0.00299 2.11354 A16 2.13015 -0.00019 -0.00103 -0.00165 -0.00302 2.12713 A17 2.10369 -0.00002 0.00017 0.00005 0.00039 2.10408 A18 2.04726 0.00021 0.00103 0.00152 0.00272 2.04998 A19 1.95534 -0.00006 -0.00779 0.00052 -0.00768 1.94766 A20 1.87415 -0.00006 0.00069 -0.00144 -0.00072 1.87343 A21 1.95489 0.00021 0.00305 0.00145 0.00468 1.95956 A22 1.86268 0.00002 0.00266 -0.00141 0.00131 1.86398 A23 1.93701 -0.00013 -0.00069 0.00062 0.00013 1.93714 A24 1.87433 0.00001 0.00264 -0.00001 0.00253 1.87685 A25 1.95253 0.00015 0.00024 0.00123 0.00147 1.95401 A26 1.93293 0.00000 0.00052 -0.00012 0.00040 1.93333 A27 1.93391 0.00002 -0.00083 0.00024 -0.00059 1.93332 A28 1.88560 -0.00006 0.00087 -0.00071 0.00016 1.88576 A29 1.87661 -0.00010 -0.00067 -0.00057 -0.00124 1.87537 A30 1.87949 -0.00002 -0.00014 -0.00015 -0.00029 1.87920 A31 1.95253 0.00015 0.00024 0.00123 0.00147 1.95401 A32 1.93293 0.00000 0.00052 -0.00012 0.00040 1.93333 A33 1.93391 0.00002 -0.00083 0.00024 -0.00059 1.93332 A34 1.88560 -0.00006 0.00087 -0.00071 0.00016 1.88576 A35 1.87661 -0.00010 -0.00067 -0.00057 -0.00124 1.87537 A36 1.87949 -0.00002 -0.00014 -0.00015 -0.00029 1.87920 D1 0.47127 0.00005 0.02936 -0.00084 0.02838 0.49965 D2 -2.73931 0.00003 0.03205 -0.00223 0.02974 -2.70957 D3 2.67083 0.00018 0.02682 0.00198 0.02878 2.69961 D4 -0.53974 0.00016 0.02952 0.00059 0.03014 -0.50960 D5 -1.57537 0.00014 0.03115 0.00148 0.03263 -1.54273 D6 1.49724 0.00012 0.03385 0.00009 0.03399 1.53124 D7 -0.64961 -0.00002 -0.04182 0.00185 -0.03982 -0.68944 D8 1.39013 -0.00007 -0.04250 -0.00045 -0.04292 1.34721 D9 -2.83940 0.00003 -0.03716 -0.00054 -0.03763 -2.87703 D10 -2.83940 0.00003 -0.03716 -0.00054 -0.03763 -2.87703 D11 -0.79965 -0.00001 -0.03784 -0.00284 -0.04072 -0.84038 D12 1.25400 0.00009 -0.03250 -0.00292 -0.03543 1.21857 D13 1.39013 -0.00007 -0.04250 -0.00045 -0.04292 1.34721 D14 -2.85331 -0.00011 -0.04318 -0.00275 -0.04601 -2.89932 D15 -0.79965 -0.00001 -0.03784 -0.00284 -0.04072 -0.84038 D16 3.05072 -0.00003 -0.00708 -0.00206 -0.00901 3.04171 D17 -1.12780 -0.00001 -0.00545 -0.00221 -0.00753 -1.13533 D18 0.95681 -0.00001 -0.00583 -0.00232 -0.00802 0.94879 D19 -1.03264 -0.00004 -0.01560 0.00024 -0.01549 -1.04814 D20 1.07203 -0.00003 -0.01397 0.00009 -0.01402 1.05801 D21 -3.12655 -0.00003 -0.01435 -0.00002 -0.01450 -3.14106 D22 1.02090 0.00001 -0.01143 -0.00070 -0.01213 1.00878 D23 3.12557 0.00003 -0.00981 -0.00085 -0.01065 3.11492 D24 -1.07301 0.00002 -0.01018 -0.00096 -0.01114 -1.08415 D25 -0.03457 0.00004 0.00167 -0.00157 0.00012 -0.03445 D26 3.08416 0.00005 0.00646 -0.00279 0.00375 3.08791 D27 -3.10500 0.00005 -0.00115 -0.00019 -0.00136 -3.10635 D28 0.01373 0.00006 0.00365 -0.00141 0.00227 0.01600 D29 -0.21156 -0.00005 -0.01896 0.00300 -0.01589 -0.22744 D30 2.95238 -0.00005 -0.02384 0.00431 -0.01947 2.93291 D31 2.95238 -0.00005 -0.02384 0.00431 -0.01947 2.93291 D32 -0.16686 -0.00005 -0.02872 0.00561 -0.02306 -0.18992 D33 -0.03457 0.00004 0.00167 -0.00157 0.00012 -0.03445 D34 -3.10500 0.00005 -0.00115 -0.00019 -0.00136 -3.10635 D35 3.08416 0.00005 0.00646 -0.00279 0.00375 3.08791 D36 0.01373 0.00006 0.00365 -0.00141 0.00227 0.01600 D37 0.47127 0.00005 0.02936 -0.00084 0.02838 0.49965 D38 -1.57537 0.00014 0.03115 0.00148 0.03263 -1.54273 D39 2.67083 0.00018 0.02682 0.00198 0.02878 2.69961 D40 -2.73931 0.00003 0.03205 -0.00223 0.02974 -2.70957 D41 1.49724 0.00012 0.03385 0.00009 0.03399 1.53124 D42 -0.53974 0.00016 0.02952 0.00059 0.03014 -0.50960 D43 -1.03264 -0.00004 -0.01560 0.00024 -0.01549 -1.04814 D44 1.07203 -0.00003 -0.01397 0.00009 -0.01402 1.05801 D45 -3.12655 -0.00003 -0.01435 -0.00002 -0.01450 -3.14106 D46 3.05072 -0.00003 -0.00708 -0.00206 -0.00901 3.04171 D47 -1.12780 -0.00001 -0.00545 -0.00221 -0.00753 -1.13533 D48 0.95681 -0.00001 -0.00583 -0.00232 -0.00802 0.94879 D49 1.02090 0.00001 -0.01143 -0.00070 -0.01213 1.00878 D50 3.12557 0.00003 -0.00981 -0.00085 -0.01065 3.11492 D51 -1.07301 0.00002 -0.01018 -0.00096 -0.01114 -1.08415 Item Value Threshold Converged? Maximum Force 0.001750 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.106753 0.001800 NO RMS Displacement 0.029511 0.001200 NO Predicted change in Energy=-3.364575D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014531 0.012908 0.035420 2 6 0 -0.032861 -0.060829 1.549881 3 6 0 1.082484 -0.056555 2.294312 4 6 0 2.401799 -0.022758 1.651636 5 6 0 2.520042 -0.257145 0.336618 6 6 0 1.321869 -0.606326 -0.525780 7 1 0 1.209164 -1.706382 -0.486310 8 6 0 1.567599 -0.218089 -1.993367 9 1 0 0.755434 -0.553414 -2.647167 10 1 0 1.660596 0.870367 -2.097665 11 1 0 2.496226 -0.668721 -2.364735 12 1 0 3.500589 -0.265437 -0.138613 13 1 0 3.275963 0.177956 2.267481 14 1 0 1.032693 -0.059952 3.381154 15 1 0 -1.014534 -0.052806 2.022789 16 6 0 -1.242806 -0.617462 -0.586399 17 1 0 -1.273278 -0.483825 -1.673010 18 1 0 -1.283917 -1.693498 -0.374934 19 1 0 -2.151246 -0.161999 -0.173337 20 1 0 0.016596 1.086481 -0.232569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516995 0.000000 3 C 2.499588 1.340966 0.000000 4 C 2.883136 2.437083 1.467913 0.000000 5 C 2.537959 2.833348 2.437083 1.340966 0.000000 6 C 1.551622 2.537959 2.883136 2.499588 1.516995 7 H 2.157616 2.897679 3.235712 2.971157 2.120353 8 C 2.565416 3.891120 4.318057 3.744341 2.517440 9 H 2.840058 4.298751 4.977152 4.633769 3.479165 10 H 2.827511 4.127895 4.525799 3.924832 2.817031 11 H 3.519116 4.700004 4.907151 4.069081 2.732631 12 H 3.501481 3.921498 3.436566 2.114526 1.089673 13 H 3.955538 3.394155 2.206143 1.087987 2.118717 14 H 3.497984 2.118717 1.087987 2.206143 3.394155 15 H 2.238956 1.089673 2.114526 3.436566 3.921498 16 C 1.537830 2.517440 3.744341 4.318057 3.891120 17 H 2.196344 3.479165 4.633769 4.977152 4.298751 18 H 2.183158 2.817031 3.924832 4.525799 4.127895 19 H 2.182833 2.732631 4.069081 4.907151 4.700004 20 H 1.106518 2.120353 2.971157 3.235712 2.897679 6 7 8 9 10 6 C 0.000000 7 H 1.106518 0.000000 8 C 1.537830 2.148189 0.000000 9 H 2.196344 2.490885 1.095221 0.000000 10 H 2.183158 3.072440 1.097388 1.774379 0.000000 11 H 2.182833 2.502349 1.096964 1.767319 1.771551 12 H 2.238956 2.729074 2.679329 3.729833 2.917792 13 H 3.497984 3.925016 4.607623 5.571511 4.705671 14 H 3.955538 4.207035 5.403388 6.054834 5.592602 15 H 3.501481 3.738277 4.777472 5.019151 4.998670 16 C 2.565416 2.684757 3.168191 2.871207 3.595456 17 H 2.840058 3.010883 2.871207 2.251554 3.259108 18 H 2.827511 2.495600 3.595456 3.259108 4.267477 19 H 3.519116 3.711526 4.140708 3.836903 4.393057 20 H 2.157616 3.047406 2.684757 3.010883 2.495600 11 12 13 14 15 11 H 0.000000 12 H 2.475279 0.000000 13 H 4.773079 2.456897 0.000000 14 H 5.960517 4.303660 2.515776 0.000000 15 H 5.652889 5.010310 4.303660 2.456897 0.000000 16 C 4.140708 4.777472 5.403388 4.607623 2.679329 17 H 3.836903 5.019151 6.054834 5.571511 3.729833 18 H 4.393057 4.998670 5.592602 4.705671 2.917792 19 H 5.163137 5.652889 5.960517 4.773079 2.475279 20 H 3.711526 3.738277 4.207035 3.925016 2.729074 16 17 18 19 20 16 C 0.000000 17 H 1.095221 0.000000 18 H 1.097388 1.774379 0.000000 19 H 1.096964 1.767319 1.771551 0.000000 20 H 2.148189 2.490885 3.072440 2.502349 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 0.163149 0.758463 -0.535593 2 6 0 -0.185459 1.404482 0.791963 3 6 0 -0.163149 0.715594 1.942235 4 6 0 0.163149 -0.715594 1.942235 5 6 0 0.185459 -1.404482 0.791963 6 6 0 -0.163149 -0.758463 -0.535593 7 1 0 -1.257546 -0.860378 -0.663229 8 6 0 0.510454 -1.499599 -1.702597 9 1 0 0.190383 -1.109562 -2.674675 10 1 0 1.602449 -1.408900 -1.642741 11 1 0 0.263308 -2.568105 -1.679310 12 1 0 0.394978 -2.473822 0.790666 13 1 0 0.367200 -1.203098 2.893244 14 1 0 -0.367200 1.203098 2.893244 15 1 0 -0.394978 2.473822 0.790666 16 6 0 -0.510454 1.499599 -1.702597 17 1 0 -0.190383 1.109562 -2.674675 18 1 0 -1.602449 1.408900 -1.642741 19 1 0 -0.263308 2.568105 -1.679310 20 1 0 1.257546 0.860378 -0.663229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7852367 2.1294836 1.2739778 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.4123393328 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.48D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/557158/Gau-4182.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999988 -0.000000 0.000000 0.004816 Ang= 0.55 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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=81780939. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.046815075 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0102 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 -0.000197650 -0.000284949 -0.000205983 2 6 -0.001513510 0.000036907 0.000305602 3 6 0.002706611 0.000020719 -0.000440246 4 6 -0.002029486 0.000141354 0.001838803 5 6 0.001185339 -0.000115456 -0.000983416 6 6 -0.000062075 0.000222783 -0.000330462 7 1 -0.000019261 0.000013022 0.000091393 8 6 -0.000007819 -0.000203854 -0.000069183 9 1 0.000300033 0.000138086 0.000201520 10 1 -0.000050466 -0.000229815 -0.000018128 11 1 -0.000236418 0.000143271 0.000125124 12 1 -0.000352766 0.000084875 0.000205510 13 1 0.000109285 -0.000160017 -0.000501745 14 1 -0.000471968 0.000073208 -0.000247352 15 1 0.000387337 -0.000076600 -0.000134106 16 6 -0.000067137 0.000185913 -0.000085632 17 1 -0.000018512 -0.000070702 0.000379942 18 1 -0.000003229 0.000216963 -0.000092774 19 1 0.000257574 -0.000138207 -0.000081427 20 1 0.000084116 0.000002501 0.000042562 ------------------------------------------------------------------- Cartesian Forces: Max 0.002706611 RMS 0.000602331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001503422 RMS 0.000239584 Search for a local minimum. Step number 6 out of a maximum of 117 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= -3.79D-05 DEPred=-3.36D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 1.0741D+00 5.2318D-01 Trust test= 1.13D+00 RLast= 1.74D-01 DXMaxT set to 6.39D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00267 0.00318 0.01318 0.01477 Eigenvalues --- 0.01585 0.02534 0.02730 0.02874 0.03556 Eigenvalues --- 0.03705 0.04733 0.05207 0.05354 0.05368 Eigenvalues --- 0.05497 0.05502 0.05863 0.06516 0.14001 Eigenvalues --- 0.15734 0.15945 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.16076 0.16778 Eigenvalues --- 0.17062 0.18414 0.21967 0.22403 0.28313 Eigenvalues --- 0.28723 0.29033 0.30203 0.31048 0.31875 Eigenvalues --- 0.31938 0.32128 0.32129 0.32137 0.32246 Eigenvalues --- 0.32564 0.33082 0.33251 0.33269 0.33494 Eigenvalues --- 0.35175 0.45998 0.53892 0.60919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.45127481D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91405 -2.00000 0.94022 0.14573 Iteration 1 RMS(Cart)= 0.01421574 RMS(Int)= 0.00010381 Iteration 2 RMS(Cart)= 0.00009162 RMS(Int)= 0.00007678 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007678 ClnCor: largest displacement from symmetrization is 5.58D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86671 0.00015 0.00031 0.00080 0.00116 2.86786 R2 2.93214 0.00018 -0.00037 -0.00091 -0.00119 2.93095 R3 2.90608 -0.00027 -0.00069 -0.00080 -0.00149 2.90459 R4 2.09102 -0.00001 0.00002 0.00020 0.00021 2.09123 R5 2.53406 0.00072 0.00110 0.00057 0.00162 2.53567 R6 2.05918 -0.00041 -0.00094 -0.00019 -0.00113 2.05805 R7 2.77395 -0.00150 -0.00516 -0.00003 -0.00530 2.76865 R8 2.05600 -0.00023 -0.00048 0.00012 -0.00036 2.05563 R9 2.53406 0.00072 0.00110 0.00057 0.00162 2.53567 R10 2.05600 -0.00023 -0.00048 0.00012 -0.00036 2.05563 R11 2.86671 0.00015 0.00031 0.00080 0.00116 2.86786 R12 2.05918 -0.00041 -0.00094 -0.00019 -0.00113 2.05805 R13 2.09102 -0.00001 0.00002 0.00020 0.00021 2.09123 R14 2.90608 -0.00027 -0.00069 -0.00080 -0.00149 2.90459 R15 2.06967 -0.00038 -0.00087 0.00005 -0.00082 2.06885 R16 2.07376 -0.00023 -0.00042 0.00003 -0.00038 2.07338 R17 2.07296 -0.00030 -0.00055 -0.00013 -0.00068 2.07228 R18 2.06967 -0.00038 -0.00087 0.00005 -0.00082 2.06885 R19 2.07376 -0.00023 -0.00042 0.00003 -0.00038 2.07338 R20 2.07296 -0.00030 -0.00055 -0.00013 -0.00068 2.07228 A1 1.94766 0.00003 -0.00063 -0.00268 -0.00303 1.94463 A2 1.93714 -0.00008 -0.00019 0.00157 0.00125 1.93839 A3 1.86398 -0.00001 -0.00103 0.00045 -0.00061 1.86337 A4 1.95956 0.00010 0.00187 0.00068 0.00244 1.96200 A5 1.87343 -0.00005 -0.00055 -0.00045 -0.00103 1.87240 A6 1.87685 -0.00000 0.00035 0.00046 0.00088 1.87774 A7 2.12713 -0.00030 -0.00169 -0.00164 -0.00309 2.12404 A8 2.04998 0.00020 0.00140 0.00116 0.00244 2.05241 A9 2.10408 0.00010 0.00026 0.00049 0.00063 2.10471 A10 2.09968 0.00028 0.00100 -0.00050 0.00058 2.10026 A11 2.11354 -0.00063 -0.00330 -0.00046 -0.00379 2.10975 A12 2.06981 0.00036 0.00228 0.00096 0.00320 2.07301 A13 2.09968 0.00028 0.00100 -0.00050 0.00058 2.10026 A14 2.06981 0.00036 0.00228 0.00096 0.00320 2.07301 A15 2.11354 -0.00063 -0.00330 -0.00046 -0.00379 2.10975 A16 2.12713 -0.00030 -0.00169 -0.00164 -0.00309 2.12404 A17 2.10408 0.00010 0.00026 0.00049 0.00063 2.10471 A18 2.04998 0.00020 0.00140 0.00116 0.00244 2.05241 A19 1.94766 0.00003 -0.00063 -0.00268 -0.00303 1.94463 A20 1.87343 -0.00005 -0.00055 -0.00045 -0.00103 1.87240 A21 1.95956 0.00010 0.00187 0.00068 0.00244 1.96200 A22 1.86398 -0.00001 -0.00103 0.00045 -0.00061 1.86337 A23 1.93714 -0.00008 -0.00019 0.00157 0.00125 1.93839 A24 1.87685 -0.00000 0.00035 0.00046 0.00088 1.87774 A25 1.95401 0.00005 0.00085 -0.00030 0.00055 1.95456 A26 1.93333 0.00004 0.00010 0.00050 0.00059 1.93392 A27 1.93332 -0.00004 0.00003 -0.00062 -0.00059 1.93273 A28 1.88576 -0.00005 -0.00044 0.00006 -0.00038 1.88538 A29 1.87537 0.00000 -0.00046 0.00039 -0.00007 1.87530 A30 1.87920 -0.00001 -0.00014 -0.00000 -0.00014 1.87906 A31 1.95401 0.00005 0.00085 -0.00030 0.00055 1.95456 A32 1.93333 0.00004 0.00010 0.00050 0.00059 1.93392 A33 1.93332 -0.00004 0.00003 -0.00062 -0.00059 1.93273 A34 1.88576 -0.00005 -0.00044 0.00006 -0.00038 1.88538 A35 1.87537 0.00000 -0.00046 0.00039 -0.00007 1.87530 A36 1.87920 -0.00001 -0.00014 -0.00000 -0.00014 1.87906 D1 0.49965 -0.00002 0.00170 0.01041 0.01220 0.51185 D2 -2.70957 -0.00002 0.00139 0.01045 0.01190 -2.69767 D3 2.69961 0.00008 0.00359 0.01047 0.01407 2.71368 D4 -0.50960 0.00008 0.00328 0.01050 0.01376 -0.49584 D5 -1.54273 0.00004 0.00332 0.01213 0.01543 -1.52730 D6 1.53124 0.00004 0.00301 0.01216 0.01513 1.54636 D7 -0.68944 -0.00000 -0.00202 -0.01467 -0.01680 -0.70624 D8 1.34721 -0.00003 -0.00392 -0.01586 -0.01981 1.32741 D9 -2.87703 -0.00001 -0.00274 -0.01518 -0.01798 -2.89501 D10 -2.87703 -0.00001 -0.00274 -0.01518 -0.01798 -2.89501 D11 -0.84038 -0.00003 -0.00464 -0.01637 -0.02099 -0.86136 D12 1.21857 -0.00001 -0.00347 -0.01570 -0.01916 1.19941 D13 1.34721 -0.00003 -0.00392 -0.01586 -0.01981 1.32741 D14 -2.89932 -0.00005 -0.00582 -0.01705 -0.02281 -2.92213 D15 -0.84038 -0.00003 -0.00464 -0.01637 -0.02099 -0.86136 D16 3.04171 -0.00005 -0.00459 -0.00404 -0.00872 3.03299 D17 -1.13533 -0.00005 -0.00451 -0.00382 -0.00842 -1.14375 D18 0.94879 -0.00005 -0.00460 -0.00391 -0.00860 0.94019 D19 -1.04814 0.00001 -0.00413 -0.00584 -0.00988 -1.05802 D20 1.05801 0.00001 -0.00405 -0.00563 -0.00959 1.04842 D21 -3.14106 0.00000 -0.00414 -0.00571 -0.00976 3.13236 D22 1.00878 0.00000 -0.00348 -0.00571 -0.00918 0.99959 D23 3.11492 0.00000 -0.00339 -0.00549 -0.00889 3.10603 D24 -1.08415 -0.00000 -0.00349 -0.00558 -0.00906 -1.09321 D25 -0.03445 0.00000 -0.00104 -0.00029 -0.00135 -0.03580 D26 3.08791 -0.00001 -0.00146 -0.00003 -0.00155 3.08635 D27 -3.10635 -0.00000 -0.00077 -0.00034 -0.00110 -3.10745 D28 0.01600 -0.00002 -0.00119 -0.00008 -0.00130 0.01470 D29 -0.22744 0.00002 0.00071 -0.00533 -0.00466 -0.23211 D30 2.93291 0.00004 0.00122 -0.00557 -0.00439 2.92852 D31 2.93291 0.00004 0.00122 -0.00557 -0.00439 2.92852 D32 -0.18992 0.00007 0.00174 -0.00581 -0.00412 -0.19404 D33 -0.03445 0.00000 -0.00104 -0.00029 -0.00135 -0.03580 D34 -3.10635 -0.00000 -0.00077 -0.00034 -0.00110 -3.10745 D35 3.08791 -0.00001 -0.00146 -0.00003 -0.00155 3.08635 D36 0.01600 -0.00002 -0.00119 -0.00008 -0.00130 0.01470 D37 0.49965 -0.00002 0.00170 0.01041 0.01220 0.51185 D38 -1.54273 0.00004 0.00332 0.01213 0.01543 -1.52730 D39 2.69961 0.00008 0.00359 0.01047 0.01407 2.71368 D40 -2.70957 -0.00002 0.00139 0.01045 0.01190 -2.69767 D41 1.53124 0.00004 0.00301 0.01216 0.01513 1.54636 D42 -0.50960 0.00008 0.00328 0.01050 0.01376 -0.49584 D43 -1.04814 0.00001 -0.00413 -0.00584 -0.00988 -1.05802 D44 1.05801 0.00001 -0.00405 -0.00563 -0.00959 1.04842 D45 -3.14106 0.00000 -0.00414 -0.00571 -0.00976 3.13236 D46 3.04171 -0.00005 -0.00459 -0.00404 -0.00872 3.03299 D47 -1.13533 -0.00005 -0.00451 -0.00382 -0.00842 -1.14375 D48 0.94879 -0.00005 -0.00460 -0.00391 -0.00860 0.94019 D49 1.00878 0.00000 -0.00348 -0.00571 -0.00918 0.99959 D50 3.11492 0.00000 -0.00339 -0.00549 -0.00889 3.10603 D51 -1.08415 -0.00000 -0.00349 -0.00558 -0.00906 -1.09321 Item Value Threshold Converged? Maximum Force 0.001503 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.057585 0.001800 NO RMS Displacement 0.014231 0.001200 NO Predicted change in Energy=-7.937398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016188 0.013733 0.037499 2 6 0 -0.032668 -0.072005 1.551895 3 6 0 1.084587 -0.063678 2.294967 4 6 0 2.400354 -0.015477 1.652340 5 6 0 2.520478 -0.245818 0.335906 6 6 0 1.322522 -0.606598 -0.523088 7 1 0 1.212562 -1.706549 -0.471646 8 6 0 1.564822 -0.232387 -1.994057 9 1 0 0.757605 -0.583887 -2.644756 10 1 0 1.645933 0.855511 -2.111162 11 1 0 2.498510 -0.676847 -2.359059 12 1 0 3.499939 -0.242333 -0.140252 13 1 0 3.274999 0.192011 2.264909 14 1 0 1.032562 -0.074268 3.381465 15 1 0 -1.013323 -0.075775 2.025586 16 6 0 -1.242894 -0.603849 -0.591626 17 1 0 -1.275504 -0.453366 -1.675532 18 1 0 -1.286572 -1.682788 -0.397207 19 1 0 -2.148999 -0.152788 -0.169653 20 1 0 0.025839 1.089675 -0.221125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517607 0.000000 3 C 2.498726 1.341821 0.000000 4 C 2.879724 2.435750 1.465106 0.000000 5 C 2.535326 2.833265 2.435750 1.341821 0.000000 6 C 1.550992 2.535326 2.879724 2.498726 1.517607 7 H 2.156365 2.883929 3.220179 2.963426 2.120500 8 C 2.566332 3.892489 4.319122 3.747182 2.518370 9 H 2.846286 4.300981 4.977791 4.635380 3.479419 10 H 2.825137 4.134727 4.535856 3.935951 2.822392 11 H 3.518851 4.697686 4.902562 4.066739 2.729305 12 H 3.497668 3.920673 3.434550 2.115168 1.089074 13 H 3.951327 3.393929 2.205490 1.087794 2.117085 14 H 3.496122 2.117085 1.087794 2.205490 3.393929 15 H 2.240624 1.089074 2.115168 3.434550 3.920673 16 C 1.537041 2.518370 3.747182 4.319122 3.892489 17 H 2.195706 3.479419 4.635380 4.977791 4.300981 18 H 2.182737 2.822392 3.935951 4.535856 4.134727 19 H 2.181439 2.729305 4.066739 4.902562 4.697686 20 H 1.106630 2.120500 2.963426 3.220179 2.883929 6 7 8 9 10 6 C 0.000000 7 H 1.106630 0.000000 8 C 1.537041 2.148250 0.000000 9 H 2.195706 2.487924 1.094788 0.000000 10 H 2.182737 3.072455 1.097185 1.773617 0.000000 11 H 2.181439 2.505251 1.096606 1.766639 1.771006 12 H 2.240624 2.736027 2.679807 3.729556 2.920117 13 H 3.496122 3.917513 4.609079 5.571724 4.716363 14 H 3.951327 4.188461 5.404123 6.053979 5.604433 15 H 3.497668 3.721579 4.777959 5.020604 5.005159 16 C 2.566332 2.694365 3.160390 2.866660 3.575478 17 H 2.846286 3.034844 2.866660 2.256095 3.230747 18 H 2.825137 2.500355 3.575478 3.230747 4.240306 19 H 3.518851 3.715570 4.138508 3.841918 4.380368 20 H 2.156365 3.047940 2.694365 3.034844 2.500355 11 12 13 14 15 11 H 0.000000 12 H 2.472805 0.000000 13 H 4.768536 2.454395 0.000000 14 H 5.955311 4.303335 2.519152 0.000000 15 H 5.649723 5.008805 4.303335 2.454395 0.000000 16 C 4.138508 4.777959 5.404123 4.609079 2.679807 17 H 3.841918 5.020604 6.053979 5.571724 3.729556 18 H 4.380368 5.005159 5.604433 4.716363 2.920117 19 H 5.164056 5.649723 5.955311 4.768536 2.472805 20 H 3.715570 3.721579 4.188461 3.917513 2.736027 16 17 18 19 20 16 C 0.000000 17 H 1.094788 0.000000 18 H 1.097185 1.773617 0.000000 19 H 1.096606 1.766639 1.771006 0.000000 20 H 2.148250 2.487924 3.072455 2.505251 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 0.166958 0.757310 -0.533069 2 6 0 -0.190847 1.403718 0.792549 3 6 0 -0.166958 0.713274 1.942853 4 6 0 0.166958 -0.713274 1.942853 5 6 0 0.190847 -1.403718 0.792549 6 6 0 -0.166958 -0.757310 -0.533069 7 1 0 -1.263422 -0.852202 -0.648787 8 6 0 0.490021 -1.502297 -1.706043 9 1 0 0.155902 -1.117222 -2.674879 10 1 0 1.582540 -1.410892 -1.662860 11 1 0 0.243994 -2.570474 -1.674223 12 1 0 0.407423 -2.471040 0.791171 13 1 0 0.376230 -1.202075 2.891840 14 1 0 -0.376230 1.202075 2.891840 15 1 0 -0.407423 2.471040 0.791171 16 6 0 -0.490021 1.502297 -1.706043 17 1 0 -0.155902 1.117222 -2.674879 18 1 0 -1.582540 1.410892 -1.662860 19 1 0 -0.243994 2.570474 -1.674223 20 1 0 1.263422 0.852202 -0.648787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7922996 2.1282545 1.2736720 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5010602633 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.56D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/557158/Gau-4182.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002115 Ang= 0.24 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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=81780939. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.046836917 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0101 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 -0.000087118 -0.000049758 0.000112419 2 6 -0.000370378 -0.000003425 -0.000012734 3 6 0.000505129 -0.000049665 -0.000010773 4 6 -0.000328175 0.000092019 0.000376260 5 6 0.000221035 -0.000032321 -0.000295724 6 6 0.000137149 0.000061733 -0.000009083 7 1 -0.000010070 -0.000002191 0.000009862 8 6 -0.000029227 -0.000076150 -0.000083058 9 1 0.000097012 0.000035917 0.000066365 10 1 -0.000006958 -0.000053654 -0.000005285 11 1 -0.000045629 0.000046097 0.000022443 12 1 -0.000070120 0.000016764 0.000044114 13 1 0.000047063 -0.000081239 -0.000132551 14 1 -0.000139546 0.000059103 -0.000058466 15 1 0.000079516 -0.000014515 -0.000024709 16 6 -0.000053054 0.000056455 -0.000086889 17 1 -0.000005835 -0.000014093 0.000121955 18 1 -0.000004582 0.000050892 -0.000018551 19 1 0.000050047 -0.000045040 -0.000013318 20 1 0.000013743 0.000003070 -0.000002276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505129 RMS 0.000127521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181629 RMS 0.000054019 Search for a local minimum. Step number 7 out of a maximum of 117 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= -2.18D-05 DEPred=-7.94D-06 R= 2.75D+00 TightC=F SS= 1.41D+00 RLast= 8.68D-02 DXNew= 1.0741D+00 2.6041D-01 Trust test= 2.75D+00 RLast= 8.68D-02 DXMaxT set to 6.39D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00267 0.00341 0.01320 0.01474 Eigenvalues --- 0.01586 0.02471 0.02697 0.02874 0.03550 Eigenvalues --- 0.03635 0.04723 0.05230 0.05350 0.05367 Eigenvalues --- 0.05497 0.05506 0.05877 0.06562 0.13475 Eigenvalues --- 0.14327 0.15943 0.15974 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16040 0.16123 Eigenvalues --- 0.16753 0.18433 0.21575 0.21966 0.28237 Eigenvalues --- 0.28511 0.28723 0.30199 0.31251 0.31875 Eigenvalues --- 0.31930 0.32128 0.32129 0.32134 0.32246 Eigenvalues --- 0.32361 0.33086 0.33251 0.33269 0.33437 Eigenvalues --- 0.35576 0.38712 0.53882 0.57563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-3.20620588D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56276 -0.70008 0.13344 0.04530 -0.04141 Iteration 1 RMS(Cart)= 0.00506156 RMS(Int)= 0.00001164 Iteration 2 RMS(Cart)= 0.00001359 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 ClnCor: largest displacement from symmetrization is 7.46D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86786 -0.00003 0.00032 -0.00031 0.00000 2.86787 R2 2.93095 0.00017 0.00002 0.00015 0.00017 2.93112 R3 2.90459 -0.00001 -0.00072 0.00053 -0.00019 2.90439 R4 2.09123 0.00000 0.00015 -0.00006 0.00008 2.09131 R5 2.53567 0.00018 0.00074 -0.00021 0.00053 2.53621 R6 2.05805 -0.00008 -0.00065 0.00034 -0.00031 2.05774 R7 2.76865 -0.00016 -0.00227 0.00122 -0.00105 2.76760 R8 2.05563 -0.00005 -0.00027 0.00015 -0.00012 2.05551 R9 2.53567 0.00018 0.00074 -0.00021 0.00053 2.53621 R10 2.05563 -0.00005 -0.00027 0.00015 -0.00012 2.05551 R11 2.86786 -0.00003 0.00032 -0.00031 0.00000 2.86787 R12 2.05805 -0.00008 -0.00065 0.00034 -0.00031 2.05774 R13 2.09123 0.00000 0.00015 -0.00006 0.00008 2.09131 R14 2.90459 -0.00001 -0.00072 0.00053 -0.00019 2.90439 R15 2.06885 -0.00012 -0.00058 0.00018 -0.00040 2.06845 R16 2.07338 -0.00005 -0.00023 0.00011 -0.00012 2.07326 R17 2.07228 -0.00006 -0.00042 0.00023 -0.00019 2.07209 R18 2.06885 -0.00012 -0.00058 0.00018 -0.00040 2.06845 R19 2.07338 -0.00005 -0.00023 0.00011 -0.00012 2.07326 R20 2.07228 -0.00006 -0.00042 0.00023 -0.00019 2.07209 A1 1.94463 0.00002 -0.00089 -0.00002 -0.00091 1.94372 A2 1.93839 -0.00003 0.00036 0.00027 0.00063 1.93902 A3 1.86337 0.00000 -0.00046 0.00024 -0.00021 1.86317 A4 1.96200 0.00004 0.00086 0.00004 0.00090 1.96290 A5 1.87240 -0.00002 -0.00023 -0.00022 -0.00045 1.87195 A6 1.87774 -0.00001 0.00030 -0.00034 -0.00004 1.87770 A7 2.12404 -0.00007 -0.00127 0.00028 -0.00100 2.12305 A8 2.05241 0.00005 0.00095 -0.00019 0.00076 2.05317 A9 2.10471 0.00002 0.00033 -0.00013 0.00020 2.10491 A10 2.10026 0.00005 0.00044 -0.00029 0.00015 2.10041 A11 2.10975 -0.00017 -0.00208 0.00068 -0.00140 2.10835 A12 2.07301 0.00012 0.00163 -0.00040 0.00123 2.07425 A13 2.10026 0.00005 0.00044 -0.00029 0.00015 2.10041 A14 2.07301 0.00012 0.00163 -0.00040 0.00123 2.07425 A15 2.10975 -0.00017 -0.00208 0.00068 -0.00140 2.10835 A16 2.12404 -0.00007 -0.00127 0.00028 -0.00100 2.12305 A17 2.10471 0.00002 0.00033 -0.00013 0.00020 2.10491 A18 2.05241 0.00005 0.00095 -0.00019 0.00076 2.05317 A19 1.94463 0.00002 -0.00089 -0.00002 -0.00091 1.94372 A20 1.87240 -0.00002 -0.00023 -0.00022 -0.00045 1.87195 A21 1.96200 0.00004 0.00086 0.00004 0.00090 1.96290 A22 1.86337 0.00000 -0.00046 0.00024 -0.00021 1.86317 A23 1.93839 -0.00003 0.00036 0.00027 0.00063 1.93902 A24 1.87774 -0.00001 0.00030 -0.00034 -0.00004 1.87770 A25 1.95456 0.00001 0.00001 0.00012 0.00014 1.95469 A26 1.93392 0.00001 0.00035 -0.00016 0.00019 1.93411 A27 1.93273 0.00000 -0.00032 0.00020 -0.00012 1.93261 A28 1.88538 -0.00001 -0.00017 0.00012 -0.00005 1.88533 A29 1.87530 -0.00000 0.00016 -0.00013 0.00002 1.87533 A30 1.87906 -0.00001 -0.00004 -0.00015 -0.00019 1.87887 A31 1.95456 0.00001 0.00001 0.00012 0.00014 1.95469 A32 1.93392 0.00001 0.00035 -0.00016 0.00019 1.93411 A33 1.93273 0.00000 -0.00032 0.00020 -0.00012 1.93261 A34 1.88538 -0.00001 -0.00017 0.00012 -0.00005 1.88533 A35 1.87530 -0.00000 0.00016 -0.00013 0.00002 1.87533 A36 1.87906 -0.00001 -0.00004 -0.00015 -0.00019 1.87887 D1 0.51185 -0.00001 0.00384 -0.00001 0.00382 0.51567 D2 -2.69767 -0.00002 0.00379 -0.00064 0.00315 -2.69453 D3 2.71368 0.00003 0.00456 0.00024 0.00480 2.71848 D4 -0.49584 0.00002 0.00451 -0.00039 0.00413 -0.49172 D5 -1.52730 0.00000 0.00485 0.00012 0.00497 -1.52233 D6 1.54636 -0.00000 0.00481 -0.00051 0.00430 1.55066 D7 -0.70624 -0.00001 -0.00527 -0.00004 -0.00532 -0.71156 D8 1.32741 -0.00001 -0.00643 0.00011 -0.00633 1.32108 D9 -2.89501 -0.00002 -0.00572 -0.00043 -0.00614 -2.90115 D10 -2.89501 -0.00002 -0.00572 -0.00043 -0.00614 -2.90115 D11 -0.86136 -0.00001 -0.00687 -0.00028 -0.00715 -0.86851 D12 1.19941 -0.00002 -0.00616 -0.00081 -0.00697 1.19244 D13 1.32741 -0.00001 -0.00643 0.00011 -0.00633 1.32108 D14 -2.92213 -0.00001 -0.00759 0.00026 -0.00734 -2.92947 D15 -0.86136 -0.00001 -0.00687 -0.00028 -0.00715 -0.86851 D16 3.03299 -0.00002 -0.00464 -0.00018 -0.00482 3.02817 D17 -1.14375 -0.00002 -0.00460 -0.00006 -0.00466 -1.14842 D18 0.94019 -0.00003 -0.00463 -0.00023 -0.00486 0.93533 D19 -1.05802 0.00001 -0.00488 0.00004 -0.00484 -1.06286 D20 1.04842 0.00001 -0.00484 0.00016 -0.00469 1.04374 D21 3.13236 0.00000 -0.00487 -0.00001 -0.00488 3.12748 D22 0.99959 -0.00000 -0.00447 -0.00042 -0.00490 0.99469 D23 3.10603 -0.00000 -0.00443 -0.00030 -0.00474 3.10130 D24 -1.09321 -0.00001 -0.00446 -0.00047 -0.00494 -1.09815 D25 -0.03580 -0.00001 -0.00065 0.00012 -0.00053 -0.03633 D26 3.08635 -0.00002 -0.00104 -0.00041 -0.00145 3.08490 D27 -3.10745 -0.00000 -0.00063 0.00077 0.00014 -3.10731 D28 0.01470 -0.00002 -0.00102 0.00023 -0.00078 0.01392 D29 -0.23211 0.00000 -0.00115 -0.00021 -0.00135 -0.23346 D30 2.92852 0.00002 -0.00073 0.00031 -0.00042 2.92810 D31 2.92852 0.00002 -0.00073 0.00031 -0.00042 2.92810 D32 -0.19404 0.00004 -0.00031 0.00082 0.00051 -0.19353 D33 -0.03580 -0.00001 -0.00065 0.00012 -0.00053 -0.03633 D34 -3.10745 -0.00000 -0.00063 0.00077 0.00014 -3.10731 D35 3.08635 -0.00002 -0.00104 -0.00041 -0.00145 3.08490 D36 0.01470 -0.00002 -0.00102 0.00023 -0.00078 0.01392 D37 0.51185 -0.00001 0.00384 -0.00001 0.00382 0.51567 D38 -1.52730 0.00000 0.00485 0.00012 0.00497 -1.52233 D39 2.71368 0.00003 0.00456 0.00024 0.00480 2.71848 D40 -2.69767 -0.00002 0.00379 -0.00064 0.00315 -2.69453 D41 1.54636 -0.00000 0.00481 -0.00051 0.00430 1.55066 D42 -0.49584 0.00002 0.00451 -0.00039 0.00413 -0.49172 D43 -1.05802 0.00001 -0.00488 0.00004 -0.00484 -1.06286 D44 1.04842 0.00001 -0.00484 0.00016 -0.00469 1.04374 D45 3.13236 0.00000 -0.00487 -0.00001 -0.00488 3.12748 D46 3.03299 -0.00002 -0.00464 -0.00018 -0.00482 3.02817 D47 -1.14375 -0.00002 -0.00460 -0.00006 -0.00466 -1.14842 D48 0.94019 -0.00003 -0.00463 -0.00023 -0.00486 0.93533 D49 0.99959 -0.00000 -0.00447 -0.00042 -0.00490 0.99469 D50 3.10603 -0.00000 -0.00443 -0.00030 -0.00474 3.10130 D51 -1.09321 -0.00001 -0.00446 -0.00047 -0.00494 -1.09815 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.022680 0.001800 NO RMS Displacement 0.005063 0.001200 NO Predicted change in Energy=-1.574188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016656 0.013971 0.038453 2 6 0 -0.032695 -0.075631 1.552611 3 6 0 1.085145 -0.065936 2.295297 4 6 0 2.400058 -0.013156 1.652552 5 6 0 2.520724 -0.242139 0.335643 6 6 0 1.322991 -0.606612 -0.522106 7 1 0 1.213960 -1.706515 -0.466837 8 6 0 1.564005 -0.237309 -1.994421 9 1 0 0.759306 -0.595860 -2.644039 10 1 0 1.639381 0.850420 -2.116250 11 1 0 2.500271 -0.678142 -2.356899 12 1 0 3.499867 -0.235368 -0.140761 13 1 0 3.275072 0.195628 2.264037 14 1 0 1.032165 -0.077963 3.381668 15 1 0 -1.013046 -0.082691 2.026518 16 6 0 -1.243108 -0.599174 -0.593393 17 1 0 -1.277085 -0.441364 -1.676003 18 1 0 -1.286888 -1.679341 -0.406304 19 1 0 -2.148538 -0.150960 -0.167224 20 1 0 0.028701 1.090660 -0.217135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517610 0.000000 3 C 2.498280 1.342104 0.000000 4 C 2.878656 2.435606 1.464549 0.000000 5 C 2.534615 2.833493 2.435606 1.342104 0.000000 6 C 1.551084 2.534615 2.878656 2.498280 1.517610 7 H 2.156137 2.879601 3.215194 2.960761 2.120378 8 C 2.567100 3.893202 4.319763 3.748285 2.518836 9 H 2.849418 4.302298 4.978356 4.635979 3.479399 10 H 2.824115 4.136901 4.539673 3.940592 2.825285 11 H 3.519244 4.697148 4.901051 4.065457 2.727691 12 H 3.496719 3.920716 3.434235 2.115403 1.088911 13 H 3.950127 3.394265 2.205714 1.087729 2.116455 14 H 3.495254 2.116455 1.087729 2.205714 3.394265 15 H 2.240989 1.088911 2.115403 3.434235 3.920716 16 C 1.536939 2.518836 3.748285 4.319763 3.893202 17 H 2.195554 3.479399 4.635979 4.978356 4.302298 18 H 2.182737 2.825285 3.940592 4.539673 4.136901 19 H 2.181186 2.727691 4.065457 4.901051 4.697148 20 H 1.106674 2.120378 2.960761 3.215194 2.879601 6 7 8 9 10 6 C 0.000000 7 H 1.106674 0.000000 8 C 1.536939 2.148164 0.000000 9 H 2.195554 2.486055 1.094579 0.000000 10 H 2.182737 3.072371 1.097123 1.773364 0.000000 11 H 2.181186 2.506886 1.096503 1.766403 1.770748 12 H 2.240989 2.737876 2.680227 3.729212 2.922824 13 H 3.495254 3.914589 4.609734 5.571781 4.721351 14 H 3.950127 4.182849 5.404681 6.054074 5.608718 15 H 3.496719 3.716608 4.778394 5.021820 5.006854 16 C 2.567100 2.698037 3.158118 2.866151 3.567795 17 H 2.849418 3.044339 2.866151 2.260056 3.219984 18 H 2.824115 2.501728 3.567795 3.219984 4.229262 19 H 3.519244 3.716976 4.138729 3.845531 4.376048 20 H 2.156137 3.048176 2.698037 3.044339 2.501728 11 12 13 14 15 11 H 0.000000 12 H 2.471134 0.000000 13 H 4.766218 2.453435 0.000000 14 H 5.953714 4.303701 2.520831 0.000000 15 H 5.649098 5.008672 4.303701 2.453435 0.000000 16 C 4.138729 4.778394 5.404681 4.609734 2.680227 17 H 3.845531 5.021820 6.054074 5.571781 3.729212 18 H 4.376048 5.006854 5.608718 4.721351 2.922824 19 H 5.165658 5.649098 5.953714 4.766218 2.471134 20 H 3.716976 3.716608 4.182849 3.914589 2.737876 16 17 18 19 20 16 C 0.000000 17 H 1.094579 0.000000 18 H 1.097123 1.773364 0.000000 19 H 1.096503 1.766403 1.770748 0.000000 20 H 2.148164 2.486055 3.072371 2.506886 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 0.168146 0.757095 -0.532063 2 6 0 -0.192545 1.403602 0.792728 3 6 0 -0.168146 0.712708 1.943081 4 6 0 0.168146 -0.712708 1.943081 5 6 0 0.192545 -1.403602 0.792728 6 6 0 -0.168146 -0.757095 -0.532063 7 1 0 -1.265248 -0.849701 -0.643948 8 6 0 0.483068 -1.503354 -1.707308 9 1 0 0.142748 -1.120976 -2.674816 10 1 0 1.575633 -1.410335 -1.670858 11 1 0 0.238973 -2.571750 -1.671734 12 1 0 0.410832 -2.470408 0.791333 13 1 0 0.378235 -1.202325 2.891392 14 1 0 -0.378235 1.202325 2.891392 15 1 0 -0.410832 2.470408 0.791333 16 6 0 -0.483068 1.503354 -1.707308 17 1 0 -0.142748 1.120976 -2.674816 18 1 0 -1.575633 1.410335 -1.670858 19 1 0 -0.238973 2.571750 -1.671734 20 1 0 1.265248 0.849701 -0.643948 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7940273 2.1277408 1.2734147 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5116352684 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.59D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/557158/Gau-4182.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000730 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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=81780939. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.046838582 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0101 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 -0.000019776 -0.000008642 0.000032464 2 6 0.000012862 -0.000005046 -0.000054211 3 6 -0.000046808 -0.000016174 0.000045770 4 6 0.000063284 0.000020118 -0.000011738 5 6 -0.000050551 -0.000003975 -0.000023633 6 6 0.000036761 0.000012707 0.000002617 7 1 -0.000004145 -0.000007242 0.000001701 8 6 -0.000021421 0.000003877 0.000005639 9 1 -0.000009089 -0.000006886 0.000000989 10 1 0.000002190 0.000006224 -0.000002743 11 1 0.000003739 -0.000000784 0.000002950 12 1 0.000007090 0.000005621 0.000003853 13 1 0.000002339 -0.000022610 0.000004929 14 1 0.000000332 0.000023249 0.000000586 15 1 -0.000000931 -0.000004146 0.000008869 16 6 0.000018097 -0.000004673 -0.000012504 17 1 0.000005823 0.000006104 -0.000007736 18 1 -0.000002936 -0.000006403 0.000001202 19 1 -0.000000116 0.000001651 0.000004534 20 1 0.000003257 0.000007029 -0.000003537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063284 RMS 0.000018813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048909 RMS 0.000009963 Search for a local minimum. Step number 8 out of a maximum of 117 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= -1.66D-06 DEPred=-1.57D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 1.0741D+00 9.7078D-02 Trust test= 1.06D+00 RLast= 3.24D-02 DXMaxT set to 6.39D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00267 0.00322 0.01321 0.01439 Eigenvalues --- 0.01586 0.02256 0.02647 0.02874 0.03546 Eigenvalues --- 0.03632 0.04722 0.05236 0.05348 0.05373 Eigenvalues --- 0.05497 0.05506 0.05882 0.06572 0.13018 Eigenvalues --- 0.14849 0.15911 0.15942 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16044 0.16241 Eigenvalues --- 0.16749 0.18443 0.21966 0.22086 0.28511 Eigenvalues --- 0.28686 0.28723 0.30198 0.31265 0.31875 Eigenvalues --- 0.31947 0.32127 0.32128 0.32129 0.32246 Eigenvalues --- 0.32453 0.33126 0.33251 0.33269 0.33493 Eigenvalues --- 0.34353 0.40528 0.53879 0.57000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-8.27430453D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10878 -0.05836 -0.13928 0.16532 -0.07165 RFO-DIIS coefs: -0.00481 Iteration 1 RMS(Cart)= 0.00030111 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000263 ClnCor: largest displacement from symmetrization is 1.26D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86787 -0.00002 0.00001 -0.00010 -0.00010 2.86777 R2 2.93112 -0.00002 0.00006 -0.00011 -0.00004 2.93108 R3 2.90439 -0.00001 -0.00003 -0.00000 -0.00003 2.90436 R4 2.09131 0.00001 0.00001 0.00002 0.00003 2.09134 R5 2.53621 0.00001 0.00008 -0.00004 0.00004 2.53625 R6 2.05774 0.00000 -0.00005 0.00006 0.00001 2.05775 R7 2.76760 0.00005 -0.00010 0.00019 0.00010 2.76769 R8 2.05551 0.00000 -0.00002 0.00001 -0.00001 2.05550 R9 2.53621 0.00001 0.00008 -0.00004 0.00004 2.53625 R10 2.05551 0.00000 -0.00002 0.00001 -0.00001 2.05550 R11 2.86787 -0.00002 0.00001 -0.00010 -0.00010 2.86777 R12 2.05774 0.00000 -0.00005 0.00006 0.00001 2.05775 R13 2.09131 0.00001 0.00001 0.00002 0.00003 2.09134 R14 2.90439 -0.00001 -0.00003 -0.00000 -0.00003 2.90436 R15 2.06845 0.00001 -0.00004 0.00004 0.00001 2.06846 R16 2.07326 0.00001 -0.00003 0.00004 0.00001 2.07328 R17 2.07209 0.00000 -0.00004 0.00004 0.00000 2.07209 R18 2.06845 0.00001 -0.00004 0.00004 0.00001 2.06846 R19 2.07326 0.00001 -0.00003 0.00004 0.00001 2.07328 R20 2.07209 0.00000 -0.00004 0.00004 0.00000 2.07209 A1 1.94372 0.00000 0.00001 -0.00002 -0.00002 1.94370 A2 1.93902 0.00002 0.00018 -0.00000 0.00018 1.93921 A3 1.86317 -0.00000 -0.00002 0.00000 -0.00002 1.86315 A4 1.96290 -0.00002 -0.00004 -0.00005 -0.00009 1.96281 A5 1.87195 0.00000 -0.00008 0.00003 -0.00004 1.87191 A6 1.87770 0.00000 -0.00007 0.00005 -0.00002 1.87768 A7 2.12305 0.00001 -0.00008 0.00010 0.00001 2.12306 A8 2.05317 0.00000 0.00005 -0.00001 0.00004 2.05321 A9 2.10491 -0.00001 0.00002 -0.00009 -0.00007 2.10484 A10 2.10041 -0.00002 0.00005 -0.00009 -0.00004 2.10038 A11 2.10835 0.00001 -0.00025 0.00022 -0.00002 2.10833 A12 2.07425 0.00001 0.00019 -0.00014 0.00006 2.07430 A13 2.10041 -0.00002 0.00005 -0.00009 -0.00004 2.10038 A14 2.07425 0.00001 0.00019 -0.00014 0.00006 2.07430 A15 2.10835 0.00001 -0.00025 0.00022 -0.00002 2.10833 A16 2.12305 0.00001 -0.00008 0.00010 0.00001 2.12306 A17 2.10491 -0.00001 0.00002 -0.00009 -0.00007 2.10484 A18 2.05317 0.00000 0.00005 -0.00001 0.00004 2.05321 A19 1.94372 0.00000 0.00001 -0.00002 -0.00002 1.94370 A20 1.87195 0.00000 -0.00008 0.00003 -0.00004 1.87191 A21 1.96290 -0.00002 -0.00004 -0.00005 -0.00009 1.96281 A22 1.86317 -0.00000 -0.00002 0.00000 -0.00002 1.86315 A23 1.93902 0.00002 0.00018 -0.00000 0.00018 1.93921 A24 1.87770 0.00000 -0.00007 0.00005 -0.00002 1.87768 A25 1.95469 -0.00001 -0.00004 -0.00003 -0.00007 1.95463 A26 1.93411 0.00001 0.00002 0.00003 0.00006 1.93417 A27 1.93261 -0.00000 -0.00002 -0.00001 -0.00003 1.93258 A28 1.88533 0.00000 -0.00001 0.00004 0.00004 1.88536 A29 1.87533 0.00001 0.00006 -0.00004 0.00002 1.87534 A30 1.87887 -0.00000 -0.00001 0.00001 -0.00001 1.87886 A31 1.95469 -0.00001 -0.00004 -0.00003 -0.00007 1.95463 A32 1.93411 0.00001 0.00002 0.00003 0.00006 1.93417 A33 1.93261 -0.00000 -0.00002 -0.00001 -0.00003 1.93258 A34 1.88533 0.00000 -0.00001 0.00004 0.00004 1.88536 A35 1.87533 0.00001 0.00006 -0.00004 0.00002 1.87534 A36 1.87887 -0.00000 -0.00001 0.00001 -0.00001 1.87886 D1 0.51567 0.00000 0.00009 0.00011 0.00020 0.51586 D2 -2.69453 0.00000 -0.00005 0.00003 -0.00002 -2.69454 D3 2.71848 -0.00001 0.00019 0.00002 0.00020 2.71868 D4 -0.49172 -0.00001 0.00004 -0.00005 -0.00001 -0.49173 D5 -1.52233 -0.00000 0.00019 0.00008 0.00027 -1.52206 D6 1.55066 -0.00000 0.00005 0.00001 0.00006 1.55072 D7 -0.71156 0.00000 -0.00012 -0.00005 -0.00017 -0.71173 D8 1.32108 0.00000 -0.00019 -0.00004 -0.00023 1.32085 D9 -2.90115 -0.00001 -0.00035 0.00001 -0.00033 -2.90148 D10 -2.90115 -0.00001 -0.00035 0.00001 -0.00033 -2.90148 D11 -0.86851 -0.00001 -0.00041 0.00002 -0.00039 -0.86891 D12 1.19244 -0.00002 -0.00057 0.00008 -0.00049 1.19194 D13 1.32108 0.00000 -0.00019 -0.00004 -0.00023 1.32085 D14 -2.92947 0.00000 -0.00026 -0.00003 -0.00029 -2.92976 D15 -0.86851 -0.00001 -0.00041 0.00002 -0.00039 -0.86891 D16 3.02817 -0.00000 -0.00029 -0.00001 -0.00030 3.02787 D17 -1.14842 0.00000 -0.00031 0.00005 -0.00025 -1.14867 D18 0.93533 0.00000 -0.00032 0.00007 -0.00025 0.93508 D19 -1.06286 0.00000 -0.00016 -0.00008 -0.00024 -1.06311 D20 1.04374 0.00000 -0.00018 -0.00002 -0.00020 1.04353 D21 3.12748 0.00000 -0.00019 0.00000 -0.00020 3.12728 D22 0.99469 -0.00001 -0.00032 -0.00004 -0.00036 0.99433 D23 3.10130 -0.00001 -0.00034 0.00002 -0.00032 3.10097 D24 -1.09815 -0.00000 -0.00036 0.00004 -0.00031 -1.09846 D25 -0.03633 -0.00001 -0.00007 -0.00015 -0.00023 -0.03656 D26 3.08490 -0.00001 -0.00027 -0.00017 -0.00044 3.08446 D27 -3.10731 -0.00001 0.00007 -0.00008 -0.00001 -3.10732 D28 0.01392 -0.00001 -0.00013 -0.00010 -0.00022 0.01369 D29 -0.23346 0.00001 0.00006 0.00018 0.00024 -0.23322 D30 2.92810 0.00001 0.00025 0.00020 0.00045 2.92855 D31 2.92810 0.00001 0.00025 0.00020 0.00045 2.92855 D32 -0.19353 0.00001 0.00045 0.00021 0.00066 -0.19286 D33 -0.03633 -0.00001 -0.00007 -0.00015 -0.00023 -0.03656 D34 -3.10731 -0.00001 0.00007 -0.00008 -0.00001 -3.10732 D35 3.08490 -0.00001 -0.00027 -0.00017 -0.00044 3.08446 D36 0.01392 -0.00001 -0.00013 -0.00010 -0.00022 0.01369 D37 0.51567 0.00000 0.00009 0.00011 0.00020 0.51586 D38 -1.52233 -0.00000 0.00019 0.00008 0.00027 -1.52206 D39 2.71848 -0.00001 0.00019 0.00002 0.00020 2.71868 D40 -2.69453 0.00000 -0.00005 0.00003 -0.00002 -2.69454 D41 1.55066 -0.00000 0.00005 0.00001 0.00006 1.55072 D42 -0.49172 -0.00001 0.00004 -0.00005 -0.00001 -0.49173 D43 -1.06286 0.00000 -0.00016 -0.00008 -0.00024 -1.06311 D44 1.04374 0.00000 -0.00018 -0.00002 -0.00020 1.04353 D45 3.12748 0.00000 -0.00019 0.00000 -0.00020 3.12728 D46 3.02817 -0.00000 -0.00029 -0.00001 -0.00030 3.02787 D47 -1.14842 0.00000 -0.00031 0.00005 -0.00025 -1.14867 D48 0.93533 0.00000 -0.00032 0.00007 -0.00025 0.93508 D49 0.99469 -0.00001 -0.00032 -0.00004 -0.00036 0.99433 D50 3.10130 -0.00001 -0.00034 0.00002 -0.00032 3.10097 D51 -1.09815 -0.00000 -0.00036 0.00004 -0.00031 -1.09846 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001277 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-4.090980D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5176 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5511 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5369 -DE/DX = 0.0 ! ! R4 R(1,20) 1.1067 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3421 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0889 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4645 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0877 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3421 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0877 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5176 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0889 -DE/DX = 0.0 ! ! R13 R(6,7) 1.1067 -DE/DX = 0.0 ! ! R14 R(6,8) 1.5369 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0946 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0971 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0965 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0946 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0971 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0965 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.367 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.0979 -DE/DX = 0.0 ! ! A3 A(2,1,20) 106.7515 -DE/DX = 0.0 ! ! A4 A(6,1,16) 112.466 -DE/DX = 0.0 ! ! A5 A(6,1,20) 107.255 -DE/DX = 0.0 ! ! A6 A(16,1,20) 107.5841 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6416 -DE/DX = 0.0 ! ! A8 A(1,2,15) 117.6379 -DE/DX = 0.0 ! ! A9 A(3,2,15) 120.6023 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3449 -DE/DX = 0.0 ! ! A11 A(2,3,14) 120.7995 -DE/DX = 0.0 ! ! A12 A(4,3,14) 118.8456 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3449 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.8456 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.7995 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.6416 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.6023 -DE/DX = 0.0 ! ! A18 A(6,5,12) 117.6379 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.367 -DE/DX = 0.0 ! ! A20 A(1,6,7) 107.255 -DE/DX = 0.0 ! ! A21 A(1,6,8) 112.466 -DE/DX = 0.0 ! ! A22 A(5,6,7) 106.7515 -DE/DX = 0.0 ! ! A23 A(5,6,8) 111.0979 -DE/DX = 0.0 ! ! A24 A(7,6,8) 107.5841 -DE/DX = 0.0 ! ! A25 A(6,8,9) 111.9957 -DE/DX = 0.0 ! ! A26 A(6,8,10) 110.8165 -DE/DX = 0.0 ! ! A27 A(6,8,11) 110.7304 -DE/DX = 0.0 ! ! A28 A(9,8,10) 108.0213 -DE/DX = 0.0 ! ! A29 A(9,8,11) 107.4484 -DE/DX = 0.0 ! ! A30 A(10,8,11) 107.6512 -DE/DX = 0.0 ! ! A31 A(1,16,17) 111.9957 -DE/DX = 0.0 ! ! A32 A(1,16,18) 110.8165 -DE/DX = 0.0 ! ! A33 A(1,16,19) 110.7304 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.0213 -DE/DX = 0.0 ! ! A35 A(17,16,19) 107.4484 -DE/DX = 0.0 ! ! A36 A(18,16,19) 107.6512 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 29.5456 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -154.3849 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 155.7573 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) -28.1733 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -87.2233 -DE/DX = 0.0 ! ! D6 D(20,1,2,15) 88.8462 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -40.7693 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 75.6924 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -166.2238 -DE/DX = 0.0 ! ! D10 D(16,1,6,5) -166.2238 -DE/DX = 0.0 ! ! D11 D(16,1,6,7) -49.7622 -DE/DX = 0.0 ! ! D12 D(16,1,6,8) 68.3216 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) 75.6924 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) -167.846 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) -49.7622 -DE/DX = 0.0 ! ! D16 D(2,1,16,17) 173.5013 -DE/DX = 0.0 ! ! D17 D(2,1,16,18) -65.7994 -DE/DX = 0.0 ! ! D18 D(2,1,16,19) 53.5904 -DE/DX = 0.0 ! ! D19 D(6,1,16,17) -60.8977 -DE/DX = 0.0 ! ! D20 D(6,1,16,18) 59.8017 -DE/DX = 0.0 ! ! D21 D(6,1,16,19) 179.1914 -DE/DX = 0.0 ! ! D22 D(20,1,16,17) 56.9918 -DE/DX = 0.0 ! ! D23 D(20,1,16,18) 177.6911 -DE/DX = 0.0 ! ! D24 D(20,1,16,19) -62.9191 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -2.0816 -DE/DX = 0.0 ! ! D26 D(1,2,3,14) 176.7518 -DE/DX = 0.0 ! ! D27 D(15,2,3,4) -178.0359 -DE/DX = 0.0 ! ! D28 D(15,2,3,14) 0.7975 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -13.3765 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) 167.7676 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 167.7676 -DE/DX = 0.0 ! ! D32 D(14,3,4,13) -11.0883 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) -2.0816 -DE/DX = 0.0 ! ! D34 D(3,4,5,12) -178.0359 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 176.7518 -DE/DX = 0.0 ! ! D36 D(13,4,5,12) 0.7975 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 29.5456 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -87.2233 -DE/DX = 0.0 ! ! D39 D(4,5,6,8) 155.7573 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) -154.3849 -DE/DX = 0.0 ! ! D41 D(12,5,6,7) 88.8462 -DE/DX = 0.0 ! ! D42 D(12,5,6,8) -28.1733 -DE/DX = 0.0 ! ! D43 D(1,6,8,9) -60.8977 -DE/DX = 0.0 ! ! D44 D(1,6,8,10) 59.8017 -DE/DX = 0.0 ! ! D45 D(1,6,8,11) 179.1914 -DE/DX = 0.0 ! ! D46 D(5,6,8,9) 173.5013 -DE/DX = 0.0 ! ! D47 D(5,6,8,10) -65.7994 -DE/DX = 0.0 ! ! D48 D(5,6,8,11) 53.5904 -DE/DX = 0.0 ! ! D49 D(7,6,8,9) 56.9918 -DE/DX = 0.0 ! ! D50 D(7,6,8,10) 177.6911 -DE/DX = 0.0 ! ! D51 D(7,6,8,11) -62.9191 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016656 0.013971 0.038453 2 6 0 -0.032695 -0.075631 1.552611 3 6 0 1.085145 -0.065936 2.295297 4 6 0 2.400058 -0.013156 1.652552 5 6 0 2.520724 -0.242139 0.335643 6 6 0 1.322991 -0.606612 -0.522106 7 1 0 1.213960 -1.706515 -0.466837 8 6 0 1.564005 -0.237309 -1.994421 9 1 0 0.759306 -0.595860 -2.644039 10 1 0 1.639381 0.850420 -2.116250 11 1 0 2.500271 -0.678142 -2.356899 12 1 0 3.499867 -0.235368 -0.140761 13 1 0 3.275072 0.195628 2.264037 14 1 0 1.032165 -0.077963 3.381668 15 1 0 -1.013046 -0.082691 2.026518 16 6 0 -1.243108 -0.599174 -0.593393 17 1 0 -1.277085 -0.441364 -1.676003 18 1 0 -1.286888 -1.679341 -0.406304 19 1 0 -2.148538 -0.150960 -0.167224 20 1 0 0.028701 1.090660 -0.217135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517610 0.000000 3 C 2.498280 1.342104 0.000000 4 C 2.878656 2.435606 1.464549 0.000000 5 C 2.534615 2.833493 2.435606 1.342104 0.000000 6 C 1.551084 2.534615 2.878656 2.498280 1.517610 7 H 2.156137 2.879601 3.215194 2.960761 2.120378 8 C 2.567100 3.893202 4.319763 3.748285 2.518836 9 H 2.849418 4.302298 4.978356 4.635979 3.479399 10 H 2.824115 4.136901 4.539673 3.940592 2.825285 11 H 3.519244 4.697148 4.901051 4.065457 2.727691 12 H 3.496719 3.920716 3.434235 2.115403 1.088911 13 H 3.950127 3.394265 2.205714 1.087729 2.116455 14 H 3.495254 2.116455 1.087729 2.205714 3.394265 15 H 2.240989 1.088911 2.115403 3.434235 3.920716 16 C 1.536939 2.518836 3.748285 4.319763 3.893202 17 H 2.195554 3.479399 4.635979 4.978356 4.302298 18 H 2.182737 2.825285 3.940592 4.539673 4.136901 19 H 2.181186 2.727691 4.065457 4.901051 4.697148 20 H 1.106674 2.120378 2.960761 3.215194 2.879601 6 7 8 9 10 6 C 0.000000 7 H 1.106674 0.000000 8 C 1.536939 2.148164 0.000000 9 H 2.195554 2.486055 1.094579 0.000000 10 H 2.182737 3.072371 1.097123 1.773364 0.000000 11 H 2.181186 2.506886 1.096503 1.766403 1.770748 12 H 2.240989 2.737876 2.680227 3.729212 2.922824 13 H 3.495254 3.914589 4.609734 5.571781 4.721351 14 H 3.950127 4.182849 5.404681 6.054074 5.608718 15 H 3.496719 3.716608 4.778394 5.021820 5.006854 16 C 2.567100 2.698037 3.158118 2.866151 3.567795 17 H 2.849418 3.044339 2.866151 2.260056 3.219984 18 H 2.824115 2.501728 3.567795 3.219984 4.229262 19 H 3.519244 3.716976 4.138729 3.845531 4.376048 20 H 2.156137 3.048176 2.698037 3.044339 2.501728 11 12 13 14 15 11 H 0.000000 12 H 2.471134 0.000000 13 H 4.766218 2.453435 0.000000 14 H 5.953714 4.303701 2.520831 0.000000 15 H 5.649098 5.008672 4.303701 2.453435 0.000000 16 C 4.138729 4.778394 5.404681 4.609734 2.680227 17 H 3.845531 5.021820 6.054074 5.571781 3.729212 18 H 4.376048 5.006854 5.608718 4.721351 2.922824 19 H 5.165658 5.649098 5.953714 4.766218 2.471134 20 H 3.716976 3.716608 4.182849 3.914589 2.737876 16 17 18 19 20 16 C 0.000000 17 H 1.094579 0.000000 18 H 1.097123 1.773364 0.000000 19 H 1.096503 1.766403 1.770748 0.000000 20 H 2.148164 2.486055 3.072371 2.506886 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 0.168146 0.757095 -0.532063 2 6 0 -0.192545 1.403602 0.792728 3 6 0 -0.168146 0.712708 1.943081 4 6 0 0.168146 -0.712708 1.943081 5 6 0 0.192545 -1.403602 0.792728 6 6 0 -0.168146 -0.757095 -0.532063 7 1 0 -1.265248 -0.849701 -0.643948 8 6 0 0.483068 -1.503354 -1.707308 9 1 0 0.142748 -1.120976 -2.674816 10 1 0 1.575633 -1.410335 -1.670858 11 1 0 0.238973 -2.571750 -1.671734 12 1 0 0.410832 -2.470408 0.791333 13 1 0 0.378235 -1.202325 2.891392 14 1 0 -0.378235 1.202325 2.891392 15 1 0 -0.410832 2.470408 0.791333 16 6 0 -0.483068 1.503354 -1.707308 17 1 0 -0.142748 1.120976 -2.674816 18 1 0 -1.575633 1.410335 -1.670858 19 1 0 -0.238973 2.571750 -1.671734 20 1 0 1.265248 0.849701 -0.643948 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7940273 2.1277408 1.2734147 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18988 -10.18969 -10.17935 -10.17927 -10.17848 Alpha occ. eigenvalues -- -10.17824 -10.17405 -10.17405 -0.83908 -0.76505 Alpha occ. eigenvalues -- -0.75232 -0.69219 -0.64771 -0.57879 -0.57829 Alpha occ. eigenvalues -- -0.49561 -0.48758 -0.44875 -0.42977 -0.41823 Alpha occ. eigenvalues -- -0.40927 -0.37777 -0.37159 -0.36736 -0.36529 Alpha occ. eigenvalues -- -0.33575 -0.31439 -0.30485 -0.29833 -0.20548 Alpha virt. eigenvalues -- -0.01876 0.08010 0.10050 0.12181 0.12971 Alpha virt. eigenvalues -- 0.13144 0.15298 0.15381 0.17501 0.18027 Alpha virt. eigenvalues -- 0.18364 0.18594 0.19486 0.22472 0.24107 Alpha virt. eigenvalues -- 0.25900 0.25914 0.27618 0.30263 0.34576 Alpha virt. eigenvalues -- 0.40839 0.48388 0.48545 0.52076 0.52295 Alpha virt. eigenvalues -- 0.54500 0.55497 0.58656 0.59403 0.59723 Alpha virt. eigenvalues -- 0.62540 0.63200 0.63746 0.67947 0.69523 Alpha virt. eigenvalues -- 0.69748 0.70039 0.75371 0.76879 0.81052 Alpha virt. eigenvalues -- 0.81259 0.81947 0.84939 0.85987 0.88986 Alpha virt. eigenvalues -- 0.89356 0.90244 0.90973 0.91038 0.93737 Alpha virt. eigenvalues -- 0.95507 0.96833 0.97507 0.98897 1.01831 Alpha virt. eigenvalues -- 1.02848 1.07844 1.08237 1.14336 1.17948 Alpha virt. eigenvalues -- 1.24245 1.26413 1.37048 1.37361 1.43397 Alpha virt. eigenvalues -- 1.44587 1.50703 1.52364 1.59049 1.64784 Alpha virt. eigenvalues -- 1.68562 1.71741 1.78810 1.83808 1.87188 Alpha virt. eigenvalues -- 1.89658 1.91500 1.95376 1.96615 1.98451 Alpha virt. eigenvalues -- 1.99995 2.02891 2.05284 2.05621 2.08699 Alpha virt. eigenvalues -- 2.09348 2.17207 2.19093 2.23932 2.24798 Alpha virt. eigenvalues -- 2.29575 2.29851 2.38755 2.40269 2.44263 Alpha virt. eigenvalues -- 2.52435 2.53841 2.58277 2.59044 2.64182 Alpha virt. eigenvalues -- 2.65030 2.76255 2.77242 2.84895 2.97557 Alpha virt. eigenvalues -- 3.22454 4.11139 4.16660 4.17182 4.25718 Alpha virt. eigenvalues -- 4.29212 4.43435 4.47921 4.71239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.936488 0.377242 -0.033348 -0.025064 -0.028388 0.394372 2 C 0.377242 4.953503 0.656968 -0.035793 -0.035303 -0.028388 3 C -0.033348 0.656968 4.853308 0.431880 -0.035793 -0.025064 4 C -0.025064 -0.035793 0.431880 4.853308 0.656968 -0.033348 5 C -0.028388 -0.035303 -0.035793 0.656968 4.953503 0.377242 6 C 0.394372 -0.028388 -0.025064 -0.033348 0.377242 4.936488 7 H -0.045421 0.001914 0.003780 -0.006740 -0.047993 0.358066 8 C -0.042416 0.003667 0.000960 0.002781 -0.038009 0.355186 9 H -0.004483 0.000115 -0.000030 -0.000098 0.004074 -0.028372 10 H -0.006107 -0.000052 0.000009 0.000200 -0.002160 -0.036141 11 H 0.004339 -0.000117 -0.000019 0.000186 -0.004776 -0.029065 12 H 0.003653 0.000352 0.005167 -0.037769 0.356836 -0.053762 13 H 0.000052 0.005594 -0.047751 0.358728 -0.045408 0.005789 14 H 0.005789 -0.045408 0.358728 -0.047751 0.005594 0.000052 15 H -0.053762 0.356836 -0.037769 0.005167 0.000352 0.003653 16 C 0.355186 -0.038009 0.002781 0.000960 0.003667 -0.042416 17 H -0.028372 0.004074 -0.000098 -0.000030 0.000115 -0.004483 18 H -0.036141 -0.002160 0.000200 0.000009 -0.000052 -0.006107 19 H -0.029065 -0.004776 0.000186 -0.000019 -0.000117 0.004339 20 H 0.358066 -0.047993 -0.006740 0.003780 0.001914 -0.045421 7 8 9 10 11 12 1 C -0.045421 -0.042416 -0.004483 -0.006107 0.004339 0.003653 2 C 0.001914 0.003667 0.000115 -0.000052 -0.000117 0.000352 3 C 0.003780 0.000960 -0.000030 0.000009 -0.000019 0.005167 4 C -0.006740 0.002781 -0.000098 0.000200 0.000186 -0.037769 5 C -0.047993 -0.038009 0.004074 -0.002160 -0.004776 0.356836 6 C 0.358066 0.355186 -0.028372 -0.036141 -0.029065 -0.053762 7 H 0.639111 -0.046640 -0.002992 0.005966 -0.002677 0.002272 8 C -0.046640 5.135328 0.367963 0.371378 0.367765 -0.004757 9 H -0.002992 0.367963 0.572804 -0.030262 -0.030526 -0.000017 10 H 0.005966 0.371378 -0.030262 0.573815 -0.030959 0.000440 11 H -0.002677 0.367765 -0.030526 -0.030959 0.578491 0.004837 12 H 0.002272 -0.004757 -0.000017 0.000440 0.004837 0.610112 13 H -0.000194 -0.000147 0.000003 -0.000010 -0.000005 -0.007940 14 H 0.000007 0.000005 -0.000000 0.000000 -0.000000 -0.000174 15 H -0.000001 -0.000138 0.000001 -0.000002 0.000003 0.000016 16 C -0.009691 -0.002827 0.001014 -0.000299 0.000013 -0.000138 17 H 0.000339 0.001014 0.004105 0.000326 -0.000101 0.000001 18 H 0.007958 -0.000299 0.000326 0.000071 -0.000020 -0.000002 19 H 0.000005 0.000013 -0.000101 -0.000020 0.000002 0.000003 20 H 0.007999 -0.009691 0.000339 0.007958 0.000005 -0.000001 13 14 15 16 17 18 1 C 0.000052 0.005789 -0.053762 0.355186 -0.028372 -0.036141 2 C 0.005594 -0.045408 0.356836 -0.038009 0.004074 -0.002160 3 C -0.047751 0.358728 -0.037769 0.002781 -0.000098 0.000200 4 C 0.358728 -0.047751 0.005167 0.000960 -0.000030 0.000009 5 C -0.045408 0.005594 0.000352 0.003667 0.000115 -0.000052 6 C 0.005789 0.000052 0.003653 -0.042416 -0.004483 -0.006107 7 H -0.000194 0.000007 -0.000001 -0.009691 0.000339 0.007958 8 C -0.000147 0.000005 -0.000138 -0.002827 0.001014 -0.000299 9 H 0.000003 -0.000000 0.000001 0.001014 0.004105 0.000326 10 H -0.000010 0.000000 -0.000002 -0.000299 0.000326 0.000071 11 H -0.000005 -0.000000 0.000003 0.000013 -0.000101 -0.000020 12 H -0.007940 -0.000174 0.000016 -0.000138 0.000001 -0.000002 13 H 0.613210 -0.004718 -0.000174 0.000005 -0.000000 0.000000 14 H -0.004718 0.613210 -0.007940 -0.000147 0.000003 -0.000010 15 H -0.000174 -0.007940 0.610112 -0.004757 -0.000017 0.000440 16 C 0.000005 -0.000147 -0.004757 5.135328 0.367963 0.371378 17 H -0.000000 0.000003 -0.000017 0.367963 0.572804 -0.030262 18 H 0.000000 -0.000010 0.000440 0.371378 -0.030262 0.573815 19 H -0.000000 -0.000005 0.004837 0.367765 -0.030526 -0.030959 20 H 0.000007 -0.000194 0.002272 -0.046640 -0.002992 0.005966 19 20 1 C -0.029065 0.358066 2 C -0.004776 -0.047993 3 C 0.000186 -0.006740 4 C -0.000019 0.003780 5 C -0.000117 0.001914 6 C 0.004339 -0.045421 7 H 0.000005 0.007999 8 C 0.000013 -0.009691 9 H -0.000101 0.000339 10 H -0.000020 0.007958 11 H 0.000002 0.000005 12 H 0.000003 -0.000001 13 H -0.000000 0.000007 14 H -0.000005 -0.000194 15 H 0.004837 0.002272 16 C 0.367765 -0.046640 17 H -0.030526 -0.002992 18 H -0.030959 0.005966 19 H 0.578491 -0.002677 20 H -0.002677 0.639111 Mulliken charges: 1 1 C -0.102617 2 C -0.122267 3 C -0.127354 4 C -0.127354 5 C -0.122267 6 C -0.102617 7 H 0.134931 8 C -0.461135 9 H 0.146139 10 H 0.145848 11 H 0.142627 12 H 0.120870 13 H 0.122958 14 H 0.122958 15 H 0.120870 16 C -0.461135 17 H 0.146139 18 H 0.145848 19 H 0.142627 20 H 0.134931 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032315 2 C -0.001397 3 C -0.004396 4 C -0.004396 5 C -0.001397 6 C 0.032315 8 C -0.026522 16 C -0.026522 Electronic spatial extent (au): = 996.9338 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.3129 Tot= 0.3129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7202 YY= -47.9914 ZZ= -48.2119 XY= -0.4712 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4124 YY= 1.3164 ZZ= 1.0959 XY= -0.4712 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 8.3805 XYY= 0.0000 XXY= -0.0000 XXZ= -3.5114 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.6216 XYZ= -2.0997 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -112.8840 YYYY= -519.2743 ZZZZ= -686.2303 XXXY= 47.7246 XXXZ= -0.0000 YYYX= 43.1064 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -113.9363 XXZZ= -145.8262 YYZZ= -210.8186 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 12.8749 N-N= 3.655116352684D+02 E-N=-1.452318176221D+03 KE= 3.089124795074D+02 Symmetry A KE= 1.568698096521D+02 Symmetry B KE= 1.520426698553D+02 B after Tr= -0.008430 -0.006416 -0.012720 Rot= 0.999998 -0.000779 -0.000186 -0.001608 Ang= -0.21 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,6,B7,1,A6,2,D5,0 H,8,B8,6,A7,1,D6,0 H,8,B9,6,A8,1,D7,0 H,8,B10,6,A9,1,D8,0 H,5,B11,6,A10,1,D9,0 H,4,B12,3,A11,2,D10,0 H,3,B13,4,A12,5,D11,0 H,2,B14,3,A13,4,D12,0 C,1,B15,2,A14,3,D13,0 H,16,B16,1,A15,2,D14,0 H,16,B17,1,A16,2,D15,0 H,16,B18,1,A17,2,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.51760963 B2=1.34210383 B3=1.46454891 B4=1.34210383 B5=1.55108394 B6=1.10667426 B7=1.53693946 B8=1.09457881 B9=1.09712315 B10=1.09650312 B11=1.08891071 B12=1.08772908 B13=1.08772908 B14=1.08891071 B15=1.53693946 B16=1.09457881 B17=1.09712315 B18=1.09650312 B19=1.10667426 A1=121.6416371 A2=120.34486353 A3=120.34486353 A4=111.36703632 A5=107.254965 A6=112.46599088 A7=111.99573339 A8=110.8165064 A9=110.7304418 A10=117.63787789 A11=118.84555323 A12=118.84555323 A13=120.60232494 A14=111.09794557 A15=111.99573339 A16=110.8165064 A17=110.7304418 A18=106.75151643 D1=-2.08157232 D2=-13.37645736 D3=29.54558407 D4=75.69235403 D5=-166.22383354 D6=-60.89767302 D7=59.8016509 D8=179.19137735 D9=-154.38494331 D10=167.76759822 D11=167.76759822 D12=-178.03588997 D13=155.75725893 D14=173.50132197 D15=-65.79935412 D16=53.59037234 D17=-87.22325073 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C8H12\BESSELMAN\21-Jan-2021\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H12 R,R-5,6-dimethy l-1,3-cyclohexadiene\\0,1\C,0.0166558321,0.0139712509,0.0384525225\C,- 0.0326949087,-0.0756311046,1.5526106776\C,1.0851449302,-0.065936474,2. 2952968873\C,2.4000581312,-0.0131559155,1.6525519884\C,2.5207244151,-0 .2421392822,0.3356431217\C,1.3229910935,-0.6066121989,-0.5221058974\H, 1.2139600935,-1.7065147086,-0.4668371904\C,1.5640049659,-0.23730925,-1 .9944205901\H,0.7593062981,-0.5958603656,-2.6440388828\H,1.6393807953, 0.8504201549,-2.1162500961\H,2.5002714485,-0.678142302,-2.3568987202\H ,3.4998667068,-0.235368302,-0.1407611794\H,3.2750724552,0.1956281858,2 .2640368136\H,1.0321647235,-0.0779629939,3.38166838\H,-1.013046286,-0. 0826914849,2.0265176935\C,-1.2431084913,-0.5991742228,-0.5933934923\H, -1.2770854389,-0.4413639064,-1.6760034154\H,-1.2868881118,-1.679340932 3,-0.4063041365\H,-2.1485381683,-0.150960242,-0.1672240089\H,0.0287005 072,1.0906596455,-0.2171349318\\Version=ES64L-G16RevC.01\State=1-A\HF= -312.0468386\RMSD=9.286e-09\RMSF=1.881e-05\Dipole=-0.0533555,-0.012770 9,-0.1102023\Quadrupole=0.982255,-1.7940636,0.8118086,-0.0642633,-0.07 36263,0.3334446\PG=C02 [X(C8H12)]\\@ The archive entry for this job was punched. ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 12 minutes 23.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 5.2 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 05:57:26 2021. 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-13362/557158/Gau-4182.chk" ----------------------------------------- C8H12 R,R-5,6-dimethyl-1,3-cyclohexadiene ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0166558321,0.0139712509,0.0384525225 C,0,-0.0326949087,-0.0756311046,1.5526106776 C,0,1.0851449302,-0.065936474,2.2952968873 C,0,2.4000581312,-0.0131559155,1.6525519884 C,0,2.5207244151,-0.2421392822,0.3356431217 C,0,1.3229910935,-0.6066121989,-0.5221058974 H,0,1.2139600935,-1.7065147086,-0.4668371904 C,0,1.5640049659,-0.23730925,-1.9944205901 H,0,0.7593062981,-0.5958603656,-2.6440388828 H,0,1.6393807953,0.8504201549,-2.1162500961 H,0,2.5002714485,-0.678142302,-2.3568987202 H,0,3.4998667068,-0.235368302,-0.1407611794 H,0,3.2750724552,0.1956281858,2.2640368136 H,0,1.0321647235,-0.0779629939,3.38166838 H,0,-1.013046286,-0.0826914849,2.0265176935 C,0,-1.2431084913,-0.5991742228,-0.5933934923 H,0,-1.2770854389,-0.4413639064,-1.6760034154 H,0,-1.2868881118,-1.6793409323,-0.4063041365 H,0,-2.1485381683,-0.150960242,-0.1672240089 H,0,0.0287005072,1.0906596455,-0.2171349318 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5176 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5511 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5369 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.1067 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3421 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4645 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0877 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3421 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0877 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5176 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0889 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.1067 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.5369 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0946 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.0971 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0965 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.0946 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.0971 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0965 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.367 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 111.0979 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 106.7515 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 112.466 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 107.255 calculate D2E/DX2 analytically ! ! A6 A(16,1,20) 107.5841 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6416 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 117.6379 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 120.6023 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.3449 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 120.7995 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 118.8456 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.3449 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 118.8456 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 120.7995 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.6416 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 120.6023 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 117.6379 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 111.367 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 107.255 calculate D2E/DX2 analytically ! ! A21 A(1,6,8) 112.466 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 106.7515 calculate D2E/DX2 analytically ! ! A23 A(5,6,8) 111.0979 calculate D2E/DX2 analytically ! ! A24 A(7,6,8) 107.5841 calculate D2E/DX2 analytically ! ! A25 A(6,8,9) 111.9957 calculate D2E/DX2 analytically ! ! A26 A(6,8,10) 110.8165 calculate D2E/DX2 analytically ! ! A27 A(6,8,11) 110.7304 calculate D2E/DX2 analytically ! ! A28 A(9,8,10) 108.0213 calculate D2E/DX2 analytically ! ! A29 A(9,8,11) 107.4484 calculate D2E/DX2 analytically ! ! A30 A(10,8,11) 107.6512 calculate D2E/DX2 analytically ! ! A31 A(1,16,17) 111.9957 calculate D2E/DX2 analytically ! ! A32 A(1,16,18) 110.8165 calculate D2E/DX2 analytically ! ! A33 A(1,16,19) 110.7304 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 108.0213 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 107.4484 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 107.6512 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 29.5456 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -154.3849 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 155.7573 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) -28.1733 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) -87.2233 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,15) 88.8462 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -40.7693 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 75.6924 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) -166.2238 calculate D2E/DX2 analytically ! ! D10 D(16,1,6,5) -166.2238 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,7) -49.7622 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,8) 68.3216 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,5) 75.6924 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) -167.846 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,8) -49.7622 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,17) 173.5013 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,18) -65.7994 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,19) 53.5904 calculate D2E/DX2 analytically ! ! D19 D(6,1,16,17) -60.8977 calculate D2E/DX2 analytically ! ! D20 D(6,1,16,18) 59.8017 calculate D2E/DX2 analytically ! ! D21 D(6,1,16,19) 179.1914 calculate D2E/DX2 analytically ! ! D22 D(20,1,16,17) 56.9918 calculate D2E/DX2 analytically ! ! D23 D(20,1,16,18) 177.6911 calculate D2E/DX2 analytically ! ! D24 D(20,1,16,19) -62.9191 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -2.0816 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,14) 176.7518 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,4) -178.0359 calculate D2E/DX2 analytically ! ! D28 D(15,2,3,14) 0.7975 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -13.3765 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,13) 167.7676 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 167.7676 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,13) -11.0883 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) -2.0816 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,12) -178.0359 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) 176.7518 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,12) 0.7975 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 29.5456 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) -87.2233 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,8) 155.7573 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) -154.3849 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,7) 88.8462 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,8) -28.1733 calculate D2E/DX2 analytically ! ! D43 D(1,6,8,9) -60.8977 calculate D2E/DX2 analytically ! ! D44 D(1,6,8,10) 59.8017 calculate D2E/DX2 analytically ! ! D45 D(1,6,8,11) 179.1914 calculate D2E/DX2 analytically ! ! D46 D(5,6,8,9) 173.5013 calculate D2E/DX2 analytically ! ! D47 D(5,6,8,10) -65.7994 calculate D2E/DX2 analytically ! ! D48 D(5,6,8,11) 53.5904 calculate D2E/DX2 analytically ! ! D49 D(7,6,8,9) 56.9918 calculate D2E/DX2 analytically ! ! D50 D(7,6,8,10) 177.6911 calculate D2E/DX2 analytically ! ! D51 D(7,6,8,11) -62.9191 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 0.016656 0.013971 0.038453 2 6 0 -0.032695 -0.075631 1.552611 3 6 0 1.085145 -0.065936 2.295297 4 6 0 2.400058 -0.013156 1.652552 5 6 0 2.520724 -0.242139 0.335643 6 6 0 1.322991 -0.606612 -0.522106 7 1 0 1.213960 -1.706515 -0.466837 8 6 0 1.564005 -0.237309 -1.994421 9 1 0 0.759306 -0.595860 -2.644039 10 1 0 1.639381 0.850420 -2.116250 11 1 0 2.500271 -0.678142 -2.356899 12 1 0 3.499867 -0.235368 -0.140761 13 1 0 3.275072 0.195628 2.264037 14 1 0 1.032165 -0.077963 3.381668 15 1 0 -1.013046 -0.082691 2.026518 16 6 0 -1.243108 -0.599174 -0.593393 17 1 0 -1.277085 -0.441364 -1.676003 18 1 0 -1.286888 -1.679341 -0.406304 19 1 0 -2.148538 -0.150960 -0.167224 20 1 0 0.028701 1.090660 -0.217135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517610 0.000000 3 C 2.498280 1.342104 0.000000 4 C 2.878656 2.435606 1.464549 0.000000 5 C 2.534615 2.833493 2.435606 1.342104 0.000000 6 C 1.551084 2.534615 2.878656 2.498280 1.517610 7 H 2.156137 2.879601 3.215194 2.960761 2.120378 8 C 2.567100 3.893202 4.319763 3.748285 2.518836 9 H 2.849418 4.302298 4.978356 4.635979 3.479399 10 H 2.824115 4.136901 4.539673 3.940592 2.825285 11 H 3.519244 4.697148 4.901051 4.065457 2.727691 12 H 3.496719 3.920716 3.434235 2.115403 1.088911 13 H 3.950127 3.394265 2.205714 1.087729 2.116455 14 H 3.495254 2.116455 1.087729 2.205714 3.394265 15 H 2.240989 1.088911 2.115403 3.434235 3.920716 16 C 1.536939 2.518836 3.748285 4.319763 3.893202 17 H 2.195554 3.479399 4.635979 4.978356 4.302298 18 H 2.182737 2.825285 3.940592 4.539673 4.136901 19 H 2.181186 2.727691 4.065457 4.901051 4.697148 20 H 1.106674 2.120378 2.960761 3.215194 2.879601 6 7 8 9 10 6 C 0.000000 7 H 1.106674 0.000000 8 C 1.536939 2.148164 0.000000 9 H 2.195554 2.486055 1.094579 0.000000 10 H 2.182737 3.072371 1.097123 1.773364 0.000000 11 H 2.181186 2.506886 1.096503 1.766403 1.770748 12 H 2.240989 2.737876 2.680227 3.729212 2.922824 13 H 3.495254 3.914589 4.609734 5.571781 4.721351 14 H 3.950127 4.182849 5.404681 6.054074 5.608718 15 H 3.496719 3.716608 4.778394 5.021820 5.006854 16 C 2.567100 2.698037 3.158118 2.866151 3.567795 17 H 2.849418 3.044339 2.866151 2.260056 3.219984 18 H 2.824115 2.501728 3.567795 3.219984 4.229262 19 H 3.519244 3.716976 4.138729 3.845531 4.376048 20 H 2.156137 3.048176 2.698037 3.044339 2.501728 11 12 13 14 15 11 H 0.000000 12 H 2.471134 0.000000 13 H 4.766218 2.453435 0.000000 14 H 5.953714 4.303701 2.520831 0.000000 15 H 5.649098 5.008672 4.303701 2.453435 0.000000 16 C 4.138729 4.778394 5.404681 4.609734 2.680227 17 H 3.845531 5.021820 6.054074 5.571781 3.729212 18 H 4.376048 5.006854 5.608718 4.721351 2.922824 19 H 5.165658 5.649098 5.953714 4.766218 2.471134 20 H 3.716976 3.716608 4.182849 3.914589 2.737876 16 17 18 19 20 16 C 0.000000 17 H 1.094579 0.000000 18 H 1.097123 1.773364 0.000000 19 H 1.096503 1.766403 1.770748 0.000000 20 H 2.148164 2.486055 3.072371 2.506886 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 0.168146 0.757095 -0.532063 2 6 0 -0.192545 1.403602 0.792728 3 6 0 -0.168146 0.712708 1.943081 4 6 0 0.168146 -0.712708 1.943081 5 6 0 0.192545 -1.403602 0.792728 6 6 0 -0.168146 -0.757095 -0.532063 7 1 0 -1.265248 -0.849701 -0.643948 8 6 0 0.483068 -1.503354 -1.707308 9 1 0 0.142748 -1.120976 -2.674816 10 1 0 1.575633 -1.410335 -1.670858 11 1 0 0.238973 -2.571750 -1.671734 12 1 0 0.410832 -2.470408 0.791333 13 1 0 0.378235 -1.202325 2.891392 14 1 0 -0.378235 1.202325 2.891392 15 1 0 -0.410832 2.470408 0.791333 16 6 0 -0.483068 1.503354 -1.707308 17 1 0 -0.142748 1.120976 -2.674816 18 1 0 -1.575633 1.410335 -1.670858 19 1 0 -0.238973 2.571750 -1.671734 20 1 0 1.265248 0.849701 -0.643948 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7940273 2.1277408 1.2734147 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5116352684 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.59D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/557158/Gau-4182.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=81780939. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.046838582 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 144 NOA= 30 NOB= 30 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 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=81789180. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 1.04D-14 3.03D-09 XBig12= 8.97D+01 6.68D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.04D-14 3.03D-09 XBig12= 1.68D+01 1.05D+00. 33 vectors produced by pass 2 Test12= 1.04D-14 3.03D-09 XBig12= 2.98D-01 1.43D-01. 33 vectors produced by pass 3 Test12= 1.04D-14 3.03D-09 XBig12= 2.40D-03 6.41D-03. 33 vectors produced by pass 4 Test12= 1.04D-14 3.03D-09 XBig12= 8.98D-06 5.24D-04. 29 vectors produced by pass 5 Test12= 1.04D-14 3.03D-09 XBig12= 1.16D-08 1.43D-05. 9 vectors produced by pass 6 Test12= 1.04D-14 3.03D-09 XBig12= 1.15D-11 4.86D-07. 2 vectors produced by pass 7 Test12= 1.04D-14 3.03D-09 XBig12= 1.28D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 205 with 33 vectors. Isotropic polarizability for W= 0.000000 79.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18988 -10.18969 -10.17935 -10.17927 -10.17848 Alpha occ. eigenvalues -- -10.17824 -10.17405 -10.17405 -0.83908 -0.76505 Alpha occ. eigenvalues -- -0.75232 -0.69219 -0.64771 -0.57879 -0.57829 Alpha occ. eigenvalues -- -0.49561 -0.48758 -0.44875 -0.42977 -0.41823 Alpha occ. eigenvalues -- -0.40927 -0.37777 -0.37159 -0.36736 -0.36529 Alpha occ. eigenvalues -- -0.33575 -0.31439 -0.30485 -0.29833 -0.20548 Alpha virt. eigenvalues -- -0.01876 0.08010 0.10050 0.12181 0.12971 Alpha virt. eigenvalues -- 0.13144 0.15298 0.15381 0.17501 0.18027 Alpha virt. eigenvalues -- 0.18364 0.18594 0.19486 0.22472 0.24107 Alpha virt. eigenvalues -- 0.25900 0.25914 0.27618 0.30263 0.34576 Alpha virt. eigenvalues -- 0.40839 0.48388 0.48545 0.52076 0.52295 Alpha virt. eigenvalues -- 0.54500 0.55497 0.58656 0.59403 0.59723 Alpha virt. eigenvalues -- 0.62540 0.63200 0.63746 0.67947 0.69523 Alpha virt. eigenvalues -- 0.69748 0.70039 0.75371 0.76879 0.81052 Alpha virt. eigenvalues -- 0.81259 0.81947 0.84939 0.85987 0.88986 Alpha virt. eigenvalues -- 0.89356 0.90244 0.90973 0.91038 0.93737 Alpha virt. eigenvalues -- 0.95507 0.96833 0.97507 0.98897 1.01831 Alpha virt. eigenvalues -- 1.02848 1.07844 1.08237 1.14336 1.17948 Alpha virt. eigenvalues -- 1.24245 1.26413 1.37048 1.37361 1.43397 Alpha virt. eigenvalues -- 1.44587 1.50703 1.52364 1.59049 1.64784 Alpha virt. eigenvalues -- 1.68562 1.71741 1.78810 1.83808 1.87188 Alpha virt. eigenvalues -- 1.89658 1.91500 1.95376 1.96615 1.98451 Alpha virt. eigenvalues -- 1.99995 2.02891 2.05284 2.05621 2.08699 Alpha virt. eigenvalues -- 2.09348 2.17207 2.19093 2.23932 2.24798 Alpha virt. eigenvalues -- 2.29575 2.29851 2.38755 2.40269 2.44263 Alpha virt. eigenvalues -- 2.52435 2.53841 2.58277 2.59044 2.64182 Alpha virt. eigenvalues -- 2.65030 2.76255 2.77242 2.84895 2.97557 Alpha virt. eigenvalues -- 3.22454 4.11139 4.16660 4.17182 4.25718 Alpha virt. eigenvalues -- 4.29212 4.43435 4.47921 4.71239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.936488 0.377242 -0.033348 -0.025064 -0.028388 0.394372 2 C 0.377242 4.953503 0.656968 -0.035793 -0.035303 -0.028388 3 C -0.033348 0.656968 4.853309 0.431880 -0.035793 -0.025064 4 C -0.025064 -0.035793 0.431880 4.853309 0.656968 -0.033348 5 C -0.028388 -0.035303 -0.035793 0.656968 4.953503 0.377242 6 C 0.394372 -0.028388 -0.025064 -0.033348 0.377242 4.936488 7 H -0.045421 0.001914 0.003780 -0.006740 -0.047993 0.358066 8 C -0.042416 0.003667 0.000960 0.002781 -0.038009 0.355186 9 H -0.004483 0.000115 -0.000030 -0.000098 0.004074 -0.028372 10 H -0.006107 -0.000052 0.000009 0.000200 -0.002160 -0.036141 11 H 0.004339 -0.000117 -0.000019 0.000186 -0.004776 -0.029065 12 H 0.003653 0.000352 0.005167 -0.037769 0.356836 -0.053762 13 H 0.000052 0.005594 -0.047751 0.358728 -0.045408 0.005789 14 H 0.005789 -0.045408 0.358728 -0.047751 0.005594 0.000052 15 H -0.053762 0.356836 -0.037769 0.005167 0.000352 0.003653 16 C 0.355186 -0.038009 0.002781 0.000960 0.003667 -0.042416 17 H -0.028372 0.004074 -0.000098 -0.000030 0.000115 -0.004483 18 H -0.036141 -0.002160 0.000200 0.000009 -0.000052 -0.006107 19 H -0.029065 -0.004776 0.000186 -0.000019 -0.000117 0.004339 20 H 0.358066 -0.047993 -0.006740 0.003780 0.001914 -0.045421 7 8 9 10 11 12 1 C -0.045421 -0.042416 -0.004483 -0.006107 0.004339 0.003653 2 C 0.001914 0.003667 0.000115 -0.000052 -0.000117 0.000352 3 C 0.003780 0.000960 -0.000030 0.000009 -0.000019 0.005167 4 C -0.006740 0.002781 -0.000098 0.000200 0.000186 -0.037769 5 C -0.047993 -0.038009 0.004074 -0.002160 -0.004776 0.356836 6 C 0.358066 0.355186 -0.028372 -0.036141 -0.029065 -0.053762 7 H 0.639111 -0.046640 -0.002992 0.005966 -0.002677 0.002272 8 C -0.046640 5.135327 0.367963 0.371378 0.367765 -0.004757 9 H -0.002992 0.367963 0.572804 -0.030262 -0.030526 -0.000017 10 H 0.005966 0.371378 -0.030262 0.573815 -0.030959 0.000440 11 H -0.002677 0.367765 -0.030526 -0.030959 0.578491 0.004837 12 H 0.002272 -0.004757 -0.000017 0.000440 0.004837 0.610111 13 H -0.000194 -0.000147 0.000003 -0.000010 -0.000005 -0.007940 14 H 0.000007 0.000005 -0.000000 0.000000 -0.000000 -0.000174 15 H -0.000001 -0.000138 0.000001 -0.000002 0.000003 0.000016 16 C -0.009691 -0.002827 0.001014 -0.000299 0.000013 -0.000138 17 H 0.000339 0.001014 0.004105 0.000326 -0.000101 0.000001 18 H 0.007958 -0.000299 0.000326 0.000071 -0.000020 -0.000002 19 H 0.000005 0.000013 -0.000101 -0.000020 0.000002 0.000003 20 H 0.007999 -0.009691 0.000339 0.007958 0.000005 -0.000001 13 14 15 16 17 18 1 C 0.000052 0.005789 -0.053762 0.355186 -0.028372 -0.036141 2 C 0.005594 -0.045408 0.356836 -0.038009 0.004074 -0.002160 3 C -0.047751 0.358728 -0.037769 0.002781 -0.000098 0.000200 4 C 0.358728 -0.047751 0.005167 0.000960 -0.000030 0.000009 5 C -0.045408 0.005594 0.000352 0.003667 0.000115 -0.000052 6 C 0.005789 0.000052 0.003653 -0.042416 -0.004483 -0.006107 7 H -0.000194 0.000007 -0.000001 -0.009691 0.000339 0.007958 8 C -0.000147 0.000005 -0.000138 -0.002827 0.001014 -0.000299 9 H 0.000003 -0.000000 0.000001 0.001014 0.004105 0.000326 10 H -0.000010 0.000000 -0.000002 -0.000299 0.000326 0.000071 11 H -0.000005 -0.000000 0.000003 0.000013 -0.000101 -0.000020 12 H -0.007940 -0.000174 0.000016 -0.000138 0.000001 -0.000002 13 H 0.613210 -0.004718 -0.000174 0.000005 -0.000000 0.000000 14 H -0.004718 0.613210 -0.007940 -0.000147 0.000003 -0.000010 15 H -0.000174 -0.007940 0.610111 -0.004757 -0.000017 0.000440 16 C 0.000005 -0.000147 -0.004757 5.135327 0.367963 0.371378 17 H -0.000000 0.000003 -0.000017 0.367963 0.572804 -0.030262 18 H 0.000000 -0.000010 0.000440 0.371378 -0.030262 0.573815 19 H -0.000000 -0.000005 0.004837 0.367765 -0.030526 -0.030959 20 H 0.000007 -0.000194 0.002272 -0.046640 -0.002992 0.005966 19 20 1 C -0.029065 0.358066 2 C -0.004776 -0.047993 3 C 0.000186 -0.006740 4 C -0.000019 0.003780 5 C -0.000117 0.001914 6 C 0.004339 -0.045421 7 H 0.000005 0.007999 8 C 0.000013 -0.009691 9 H -0.000101 0.000339 10 H -0.000020 0.007958 11 H 0.000002 0.000005 12 H 0.000003 -0.000001 13 H -0.000000 0.000007 14 H -0.000005 -0.000194 15 H 0.004837 0.002272 16 C 0.367765 -0.046640 17 H -0.030526 -0.002992 18 H -0.030959 0.005966 19 H 0.578491 -0.002677 20 H -0.002677 0.639111 Mulliken charges: 1 1 C -0.102617 2 C -0.122267 3 C -0.127354 4 C -0.127354 5 C -0.122267 6 C -0.102617 7 H 0.134931 8 C -0.461135 9 H 0.146139 10 H 0.145848 11 H 0.142627 12 H 0.120870 13 H 0.122958 14 H 0.122958 15 H 0.120870 16 C -0.461135 17 H 0.146139 18 H 0.145848 19 H 0.142627 20 H 0.134931 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032314 2 C -0.001397 3 C -0.004396 4 C -0.004396 5 C -0.001397 6 C 0.032314 8 C -0.026521 16 C -0.026521 APT charges: 1 1 C 0.093410 2 C -0.048187 3 C 0.005660 4 C 0.005660 5 C -0.048187 6 C 0.093410 7 H -0.066941 8 C 0.107006 9 H -0.027636 10 H -0.023629 11 H -0.029318 12 H -0.007583 13 H -0.002782 14 H -0.002782 15 H -0.007583 16 C 0.107006 17 H -0.027636 18 H -0.023629 19 H -0.029318 20 H -0.066941 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026469 2 C -0.055770 3 C 0.002879 4 C 0.002879 5 C -0.055770 6 C 0.026469 8 C 0.026423 16 C 0.026423 Electronic spatial extent (au): = 996.9338 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.3129 Tot= 0.3129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7202 YY= -47.9914 ZZ= -48.2119 XY= -0.4712 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4124 YY= 1.3164 ZZ= 1.0959 XY= -0.4712 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 8.3805 XYY= 0.0000 XXY= -0.0000 XXZ= -3.5114 XZZ= -0.0000 YZZ= 0.0000 YYZ= 1.6216 XYZ= -2.0997 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -112.8840 YYYY= -519.2742 ZZZZ= -686.2303 XXXY= 47.7246 XXXZ= 0.0000 YYYX= 43.1064 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -113.9363 XXZZ= -145.8261 YYZZ= -210.8186 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 12.8748 N-N= 3.655116352684D+02 E-N=-1.452318182102D+03 KE= 3.089124810639D+02 Symmetry A KE= 1.568698104870D+02 Symmetry B KE= 1.520426705769D+02 Exact polarizability: 53.118 -6.573 90.110 -0.000 0.000 94.615 Approx polarizability: 80.693 -7.462 134.750 0.000 -0.000 134.236 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 --- -8.8173 -7.3833 -4.4419 0.0005 0.0007 0.0009 Low frequencies --- 67.4897 205.2173 215.7902 Diagonal vibrational polarizability: 3.5645386 1.5363658 1.3230443 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B A Frequencies -- 67.4890 205.2172 215.7899 Red. masses -- 2.5514 2.7263 1.2082 Frc consts -- 0.0068 0.0676 0.0331 IR Inten -- 0.0563 0.1571 0.0687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 -0.13 -0.02 0.02 -0.00 -0.00 0.01 2 6 0.15 0.03 -0.01 -0.14 -0.02 0.02 0.04 0.01 0.01 3 6 0.10 0.02 -0.01 0.16 0.01 0.03 0.05 0.01 0.01 4 6 -0.10 -0.02 -0.01 0.16 0.01 -0.03 -0.05 -0.01 0.01 5 6 -0.15 -0.03 -0.01 -0.14 -0.02 -0.02 -0.04 -0.01 0.01 6 6 0.01 -0.01 -0.04 -0.13 -0.02 -0.02 0.00 0.00 0.01 7 1 0.03 -0.03 -0.18 -0.12 -0.09 -0.14 0.00 -0.01 0.00 8 6 0.18 0.01 0.05 0.09 0.03 0.07 0.00 0.06 -0.03 9 1 0.38 0.07 0.00 0.31 0.09 0.02 -0.31 -0.14 0.00 10 1 0.18 -0.05 0.25 0.08 0.01 0.33 -0.02 0.40 -0.26 11 1 0.13 0.02 -0.04 0.06 0.03 -0.05 0.33 -0.01 0.12 12 1 -0.29 -0.06 0.01 -0.27 -0.05 -0.02 -0.11 -0.03 0.02 13 1 -0.20 -0.06 -0.00 0.28 -0.00 -0.06 -0.11 -0.03 0.02 14 1 0.20 0.06 -0.00 0.28 -0.00 0.06 0.11 0.03 0.02 15 1 0.29 0.06 0.01 -0.27 -0.05 0.02 0.11 0.03 0.02 16 6 -0.18 -0.01 0.05 0.09 0.03 -0.07 -0.00 -0.06 -0.03 17 1 -0.38 -0.07 0.00 0.31 0.09 -0.02 0.31 0.14 0.00 18 1 -0.18 0.05 0.25 0.08 0.01 -0.33 0.02 -0.40 -0.26 19 1 -0.13 -0.02 -0.04 0.06 0.03 0.05 -0.33 0.01 0.12 20 1 -0.03 0.03 -0.18 -0.12 -0.09 0.14 -0.00 0.01 0.00 4 5 6 B A B Frequencies -- 223.3877 307.2638 361.6589 Red. masses -- 1.0635 1.9736 2.3482 Frc consts -- 0.0313 0.1098 0.1810 IR Inten -- 0.0157 0.0019 0.1911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 0.01 -0.01 0.05 0.03 0.16 0.01 2 6 -0.02 -0.01 -0.00 0.00 0.02 0.02 -0.02 0.03 0.09 3 6 0.01 0.00 0.00 0.01 0.01 0.02 0.02 -0.08 0.03 4 6 0.01 0.00 -0.00 -0.01 -0.01 0.02 0.02 -0.08 -0.03 5 6 -0.02 -0.01 0.00 -0.00 -0.02 0.02 -0.02 0.03 -0.09 6 6 -0.03 -0.02 -0.00 -0.01 0.01 0.05 0.03 0.16 -0.01 7 1 -0.02 -0.06 -0.02 -0.01 0.02 0.06 0.03 0.24 -0.02 8 6 0.03 0.02 -0.00 -0.03 0.19 -0.07 -0.02 -0.07 0.11 9 1 -0.26 -0.23 -0.00 0.10 0.47 0.00 -0.03 -0.33 0.01 10 1 0.00 0.38 -0.19 -0.02 0.04 0.04 -0.01 -0.11 0.07 11 1 0.39 -0.06 0.19 -0.17 0.21 -0.37 -0.06 -0.05 0.41 12 1 -0.03 -0.01 0.01 -0.03 -0.03 0.03 -0.06 0.02 -0.21 13 1 0.02 0.00 -0.00 -0.03 -0.00 0.03 0.00 -0.16 -0.07 14 1 0.02 0.00 0.00 0.03 0.00 0.03 0.00 -0.16 0.07 15 1 -0.03 -0.01 -0.01 0.03 0.03 0.03 -0.06 0.02 0.21 16 6 0.03 0.02 0.00 0.03 -0.19 -0.07 -0.02 -0.07 -0.11 17 1 -0.26 -0.23 0.00 -0.10 -0.47 0.00 -0.03 -0.33 -0.01 18 1 0.00 0.38 0.19 0.02 -0.04 0.04 -0.01 -0.11 -0.07 19 1 0.39 -0.06 -0.19 0.17 -0.21 -0.37 -0.06 -0.05 -0.41 20 1 -0.02 -0.06 0.02 0.01 -0.02 0.06 0.03 0.24 0.02 7 8 9 B A B Frequencies -- 421.4783 425.3460 451.0541 Red. masses -- 2.6101 2.6415 3.1304 Frc consts -- 0.2732 0.2816 0.3752 IR Inten -- 2.3735 0.4698 2.9622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 -0.07 -0.13 0.04 -0.02 -0.10 -0.06 0.12 2 6 0.13 -0.01 -0.01 -0.09 -0.02 0.05 0.06 0.10 0.13 3 6 -0.06 -0.08 -0.03 0.13 0.03 0.09 -0.06 0.08 0.12 4 6 -0.06 -0.08 0.03 -0.13 -0.03 0.09 -0.06 0.08 -0.12 5 6 0.13 -0.01 0.01 0.09 0.02 0.05 0.06 0.10 -0.13 6 6 -0.12 -0.01 0.07 0.13 -0.04 -0.02 -0.10 -0.06 -0.12 7 1 -0.12 -0.10 0.16 0.13 -0.18 0.04 -0.08 -0.14 -0.15 8 6 -0.00 0.08 0.13 0.00 -0.08 -0.11 0.04 -0.09 -0.07 9 1 0.11 0.09 0.10 -0.05 0.01 -0.06 0.14 -0.19 -0.15 10 1 -0.02 0.18 0.30 0.02 -0.25 -0.22 0.03 -0.09 0.05 11 1 0.10 0.05 0.06 -0.17 -0.04 -0.12 0.04 -0.09 0.00 12 1 0.44 0.05 -0.09 -0.06 -0.01 0.10 0.40 0.16 -0.07 13 1 0.07 -0.02 0.04 -0.42 -0.12 0.11 0.15 0.03 -0.19 14 1 0.07 -0.02 -0.04 0.42 0.12 0.11 0.15 0.03 0.19 15 1 0.44 0.05 0.09 0.06 0.01 0.10 0.40 0.16 0.07 16 6 -0.00 0.08 -0.13 -0.00 0.08 -0.11 0.04 -0.09 0.07 17 1 0.11 0.09 -0.10 0.05 -0.01 -0.06 0.14 -0.19 0.15 18 1 -0.02 0.18 -0.30 -0.02 0.25 -0.22 0.03 -0.09 -0.05 19 1 0.10 0.05 -0.06 0.17 0.04 -0.12 0.04 -0.09 -0.00 20 1 -0.12 -0.10 -0.16 -0.13 0.18 0.04 -0.08 -0.14 0.15 10 11 12 A A B Frequencies -- 567.6255 598.7125 707.1116 Red. masses -- 3.9157 3.8111 1.3164 Frc consts -- 0.7433 0.8049 0.3878 IR Inten -- 1.3620 0.0782 48.5629 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.10 -0.07 0.12 0.07 0.03 0.02 0.00 2 6 0.14 -0.14 0.09 0.07 0.25 0.08 -0.09 -0.04 -0.04 3 6 -0.12 -0.04 0.19 -0.13 -0.01 -0.07 -0.02 -0.01 -0.03 4 6 0.12 0.04 0.19 0.13 0.01 -0.07 -0.02 -0.01 0.03 5 6 -0.14 0.14 0.09 -0.07 -0.25 0.08 -0.09 -0.04 0.04 6 6 -0.03 0.00 -0.10 0.07 -0.12 0.07 0.03 0.02 -0.00 7 1 -0.02 0.04 -0.23 0.09 -0.17 -0.04 0.03 0.15 -0.11 8 6 0.04 -0.04 -0.14 0.03 -0.07 -0.07 0.01 -0.00 -0.01 9 1 0.02 0.01 -0.11 -0.11 0.03 0.02 -0.04 0.00 0.01 10 1 0.04 -0.01 -0.16 0.04 -0.13 -0.24 0.01 -0.03 -0.09 11 1 0.06 -0.05 -0.20 -0.04 -0.06 -0.14 -0.03 0.01 0.00 12 1 0.04 0.18 0.08 -0.16 -0.27 0.18 0.44 0.07 -0.04 13 1 0.43 -0.02 0.09 0.22 0.21 0.02 0.47 0.15 0.01 14 1 -0.43 0.02 0.09 -0.22 -0.21 0.02 0.47 0.15 -0.01 15 1 -0.04 -0.18 0.08 0.16 0.27 0.18 0.44 0.07 0.04 16 6 -0.04 0.04 -0.14 -0.03 0.07 -0.07 0.01 -0.00 0.01 17 1 -0.02 -0.01 -0.11 0.11 -0.03 0.02 -0.04 0.00 -0.01 18 1 -0.04 0.01 -0.16 -0.04 0.13 -0.24 0.01 -0.03 0.09 19 1 -0.06 0.05 -0.20 0.04 0.06 -0.14 -0.03 0.01 -0.00 20 1 0.02 -0.04 -0.23 -0.09 0.17 -0.04 0.03 0.15 0.11 13 14 15 A B A Frequencies -- 767.2449 819.8873 822.4839 Red. masses -- 1.8367 3.7739 1.5875 Frc consts -- 0.6370 1.4947 0.6327 IR Inten -- 0.1324 4.3920 2.7647 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 -0.02 0.12 -0.10 -0.07 0.10 0.04 -0.02 2 6 -0.00 0.09 0.03 -0.04 -0.07 0.09 -0.08 0.01 0.02 3 6 0.12 0.05 0.02 -0.04 0.09 0.21 -0.05 -0.02 0.02 4 6 -0.12 -0.05 0.02 -0.04 0.09 -0.21 0.05 0.02 0.02 5 6 0.00 -0.09 0.03 -0.04 -0.07 -0.09 0.08 -0.01 0.02 6 6 -0.09 -0.05 -0.02 0.12 -0.10 0.07 -0.10 -0.04 -0.02 7 1 -0.09 0.05 -0.00 0.11 -0.01 0.03 -0.13 0.07 0.16 8 6 -0.00 -0.03 -0.03 -0.04 0.05 0.15 -0.01 -0.04 -0.05 9 1 0.10 -0.02 -0.07 -0.23 0.27 0.31 0.19 -0.04 -0.12 10 1 -0.02 0.10 0.11 -0.04 0.08 -0.04 -0.04 0.17 0.24 11 1 0.14 -0.06 -0.11 -0.04 0.05 -0.04 0.22 -0.10 -0.15 12 1 0.58 0.03 -0.00 0.04 -0.05 0.06 -0.33 -0.10 0.12 13 1 0.20 0.06 0.01 0.13 -0.03 -0.31 -0.26 -0.02 0.07 14 1 -0.20 -0.06 0.01 0.13 -0.03 0.31 0.26 0.02 0.07 15 1 -0.58 -0.03 -0.00 0.04 -0.05 -0.06 0.33 0.10 0.12 16 6 0.00 0.03 -0.03 -0.04 0.05 -0.15 0.01 0.04 -0.05 17 1 -0.10 0.02 -0.07 -0.23 0.27 -0.31 -0.19 0.04 -0.12 18 1 0.02 -0.10 0.11 -0.04 0.08 0.04 0.04 -0.17 0.24 19 1 -0.14 0.06 -0.11 -0.04 0.05 0.04 -0.22 0.10 -0.15 20 1 0.09 -0.05 -0.00 0.11 -0.01 -0.03 0.13 -0.07 0.16 16 17 18 B A B Frequencies -- 931.9036 944.5029 972.9934 Red. masses -- 1.9800 2.0747 1.2663 Frc consts -- 1.0131 1.0905 0.7063 IR Inten -- 4.2032 0.6243 0.0875 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 -0.01 -0.11 -0.05 -0.01 0.00 0.03 2 6 -0.04 0.16 0.04 -0.02 0.11 0.02 0.07 -0.01 -0.00 3 6 0.01 -0.07 -0.06 -0.06 0.09 0.07 -0.06 -0.01 -0.01 4 6 0.01 -0.07 0.06 0.06 -0.09 0.07 -0.06 -0.01 0.01 5 6 -0.04 0.16 -0.04 0.02 -0.11 0.02 0.07 -0.01 0.00 6 6 0.00 -0.04 0.04 0.01 0.11 -0.05 -0.01 0.00 -0.03 7 1 0.03 -0.26 -0.09 0.01 0.14 -0.06 0.02 -0.22 -0.14 8 6 0.04 -0.04 0.04 0.00 0.07 -0.04 0.02 0.05 0.01 9 1 -0.23 0.23 0.24 0.14 -0.30 -0.24 -0.08 -0.08 -0.00 10 1 0.05 -0.05 -0.27 0.02 -0.13 0.06 0.04 -0.16 -0.12 11 1 -0.05 -0.02 -0.19 -0.14 0.11 0.39 -0.18 0.10 0.20 12 1 -0.03 0.16 -0.20 0.03 -0.11 -0.14 -0.34 -0.10 0.07 13 1 0.07 -0.16 0.00 -0.09 -0.10 0.10 0.37 0.13 -0.01 14 1 0.07 -0.16 -0.00 0.09 0.10 0.10 0.37 0.13 0.01 15 1 -0.03 0.16 0.20 -0.03 0.11 -0.14 -0.34 -0.10 -0.07 16 6 0.04 -0.04 -0.04 -0.00 -0.07 -0.04 0.02 0.05 -0.01 17 1 -0.23 0.23 -0.24 -0.14 0.30 -0.24 -0.08 -0.08 0.00 18 1 0.05 -0.05 0.27 -0.02 0.13 0.06 0.04 -0.16 0.12 19 1 -0.05 -0.02 0.19 0.14 -0.11 0.39 -0.18 0.10 -0.20 20 1 0.03 -0.26 0.09 -0.01 -0.14 -0.06 0.02 -0.22 0.14 19 20 21 B A A Frequencies -- 975.6661 985.2728 1008.8253 Red. masses -- 1.2615 1.3079 1.8025 Frc consts -- 0.7075 0.7481 1.0809 IR Inten -- 2.3373 0.0231 2.8141 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.04 -0.00 -0.01 0.01 -0.00 0.03 0.01 2 6 0.02 0.03 0.02 -0.06 -0.00 -0.03 0.01 0.02 -0.06 3 6 -0.05 -0.02 0.00 0.07 0.06 0.03 -0.07 0.13 0.06 4 6 -0.05 -0.02 -0.00 -0.07 -0.06 0.03 0.07 -0.13 0.06 5 6 0.02 0.03 -0.02 0.06 0.00 -0.03 -0.01 -0.02 -0.06 6 6 0.02 0.01 0.04 0.00 0.01 0.01 0.00 -0.03 0.01 7 1 -0.02 0.20 0.24 0.00 -0.01 0.05 0.00 -0.06 -0.01 8 6 -0.02 -0.06 -0.03 0.00 -0.00 -0.01 -0.00 -0.04 0.04 9 1 0.11 0.06 -0.03 0.01 -0.01 -0.01 -0.10 0.18 0.17 10 1 -0.04 0.17 0.15 0.00 -0.00 0.00 -0.01 0.08 -0.06 11 1 0.21 -0.11 -0.22 0.01 -0.00 0.00 0.07 -0.07 -0.23 12 1 -0.29 -0.03 -0.02 -0.40 -0.10 -0.06 0.05 -0.01 -0.35 13 1 0.36 0.05 -0.06 0.55 0.02 -0.06 -0.11 -0.42 -0.04 14 1 0.36 0.05 0.06 -0.55 -0.02 -0.06 0.11 0.42 -0.04 15 1 -0.29 -0.03 0.02 0.40 0.10 -0.06 -0.05 0.01 -0.35 16 6 -0.02 -0.06 0.03 -0.00 0.00 -0.01 0.00 0.04 0.04 17 1 0.11 0.06 0.03 -0.01 0.01 -0.01 0.10 -0.18 0.17 18 1 -0.04 0.17 -0.15 -0.00 0.00 0.00 0.01 -0.08 -0.06 19 1 0.21 -0.11 0.22 -0.01 0.00 0.00 -0.07 0.07 -0.23 20 1 -0.02 0.20 -0.24 -0.00 0.01 0.05 -0.00 0.06 -0.01 22 23 24 A B A Frequencies -- 1059.1364 1118.1086 1119.4926 Red. masses -- 2.6666 3.1028 1.7876 Frc consts -- 1.7624 2.2854 1.3200 IR Inten -- 0.1798 1.7844 0.8438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 0.20 0.11 -0.13 0.17 0.13 -0.06 0.03 2 6 0.06 -0.04 -0.03 -0.01 0.09 0.00 -0.06 0.01 0.00 3 6 0.00 -0.00 -0.04 0.01 -0.05 -0.08 0.01 -0.01 0.00 4 6 -0.00 0.00 -0.04 0.01 -0.05 0.08 -0.01 0.01 0.00 5 6 -0.06 0.04 -0.03 -0.01 0.09 -0.00 0.06 -0.01 0.00 6 6 0.02 0.10 0.20 0.11 -0.13 -0.17 -0.13 0.06 0.03 7 1 -0.02 0.22 0.45 0.10 0.05 -0.21 -0.11 0.20 -0.24 8 6 0.05 -0.06 -0.12 -0.12 0.06 0.05 0.10 -0.02 0.01 9 1 0.16 -0.12 -0.18 0.12 -0.01 -0.06 -0.22 0.07 0.15 10 1 0.05 -0.06 -0.04 -0.15 0.21 0.41 0.12 -0.18 -0.38 11 1 0.10 -0.07 -0.06 0.07 0.02 0.16 -0.13 0.03 -0.09 12 1 0.09 0.08 -0.24 -0.02 0.09 0.18 -0.06 -0.04 -0.08 13 1 -0.01 -0.05 -0.07 0.10 -0.08 0.04 -0.11 0.16 0.11 14 1 0.01 0.05 -0.07 0.10 -0.08 -0.04 0.11 -0.16 0.11 15 1 -0.09 -0.08 -0.24 -0.02 0.09 -0.18 0.06 0.04 -0.08 16 6 -0.05 0.06 -0.12 -0.12 0.06 -0.05 -0.10 0.02 0.01 17 1 -0.16 0.12 -0.18 0.12 -0.01 0.06 0.22 -0.07 0.15 18 1 -0.05 0.06 -0.04 -0.15 0.21 -0.41 -0.12 0.18 -0.38 19 1 -0.10 0.07 -0.06 0.07 0.02 -0.16 0.13 -0.03 -0.09 20 1 0.02 -0.22 0.45 0.10 0.05 0.21 0.11 -0.20 -0.24 25 26 27 B A B Frequencies -- 1137.8731 1163.0410 1217.3288 Red. masses -- 1.4936 1.5158 1.1218 Frc consts -- 1.1394 1.2080 0.9794 IR Inten -- 8.3450 0.0016 0.3975 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.08 -0.08 -0.09 -0.05 -0.03 0.01 -0.01 2 6 -0.06 0.04 -0.00 0.00 0.03 0.02 0.01 0.03 -0.04 3 6 -0.00 -0.01 0.01 0.01 -0.01 0.02 -0.00 -0.02 0.02 4 6 -0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.00 -0.02 -0.02 5 6 -0.06 0.04 0.00 -0.00 -0.03 0.02 0.01 0.03 0.04 6 6 0.04 -0.04 0.08 0.08 0.09 -0.05 -0.03 0.01 0.01 7 1 0.03 -0.29 0.38 0.06 0.17 0.01 -0.04 0.20 -0.04 8 6 -0.00 0.06 -0.06 -0.03 -0.05 0.03 0.02 0.00 -0.00 9 1 0.14 -0.21 -0.21 0.02 0.15 0.09 -0.04 -0.00 0.02 10 1 0.01 -0.11 0.09 -0.05 0.18 0.07 0.03 -0.04 -0.08 11 1 -0.05 0.07 0.24 0.13 -0.09 -0.20 -0.04 0.02 0.00 12 1 0.07 0.07 -0.03 -0.03 -0.03 -0.29 0.03 0.04 0.51 13 1 0.07 -0.16 -0.11 -0.03 0.41 0.23 0.06 -0.36 -0.20 14 1 0.07 -0.16 0.11 0.03 -0.41 0.23 0.06 -0.36 0.20 15 1 0.07 0.07 0.03 0.03 0.03 -0.29 0.03 0.04 -0.51 16 6 -0.00 0.06 0.06 0.03 0.05 0.03 0.02 0.00 0.00 17 1 0.14 -0.21 0.21 -0.02 -0.15 0.09 -0.04 -0.00 -0.02 18 1 0.01 -0.11 -0.09 0.05 -0.18 0.07 0.03 -0.04 0.08 19 1 -0.05 0.07 -0.24 -0.13 0.09 -0.20 -0.04 0.02 -0.00 20 1 0.03 -0.29 -0.38 -0.06 -0.17 0.01 -0.04 0.20 0.04 28 29 30 A B A Frequencies -- 1237.5325 1289.4894 1330.8473 Red. masses -- 1.2473 1.4662 1.2955 Frc consts -- 1.1255 1.4364 1.3519 IR Inten -- 1.3736 0.0793 8.7496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 -0.03 -0.03 -0.12 -0.03 0.01 0.02 -0.09 2 6 -0.01 0.02 0.02 0.01 0.03 0.02 0.03 0.01 -0.00 3 6 0.00 0.01 -0.03 0.00 0.00 -0.02 -0.00 0.01 0.01 4 6 -0.00 -0.01 -0.03 0.00 0.00 0.02 0.00 -0.01 0.01 5 6 0.01 -0.02 0.02 0.01 0.03 -0.02 -0.03 -0.01 -0.00 6 6 0.04 0.07 -0.03 -0.03 -0.12 0.03 -0.01 -0.02 -0.09 7 1 0.02 0.38 -0.03 -0.09 0.57 0.03 -0.09 0.05 0.64 8 6 0.00 -0.03 0.02 0.04 0.05 -0.01 0.05 0.01 0.03 9 1 -0.01 0.10 0.07 -0.09 -0.10 -0.02 -0.11 0.02 0.08 10 1 -0.00 0.07 -0.04 0.05 -0.14 -0.05 0.05 -0.05 -0.13 11 1 0.04 -0.04 -0.10 -0.12 0.08 0.14 -0.12 0.05 0.01 12 1 0.03 -0.02 0.42 -0.07 0.01 -0.22 0.02 -0.00 0.04 13 1 0.06 -0.30 -0.19 -0.03 0.05 0.05 0.02 0.05 0.03 14 1 -0.06 0.30 -0.19 -0.03 0.05 -0.05 -0.02 -0.05 0.03 15 1 -0.03 0.02 0.42 -0.07 0.01 0.22 -0.02 0.00 0.04 16 6 -0.00 0.03 0.02 0.04 0.05 0.01 -0.05 -0.01 0.03 17 1 0.01 -0.10 0.07 -0.09 -0.10 0.02 0.11 -0.02 0.08 18 1 0.00 -0.07 -0.04 0.05 -0.14 0.05 -0.05 0.05 -0.13 19 1 -0.04 0.04 -0.10 -0.12 0.08 -0.14 0.12 -0.05 0.01 20 1 -0.02 -0.38 -0.03 -0.09 0.57 -0.03 0.09 -0.05 0.64 31 32 33 B A B Frequencies -- 1335.7519 1388.2953 1407.9520 Red. masses -- 1.3766 1.5788 1.5220 Frc consts -- 1.4472 1.7928 1.7776 IR Inten -- 5.4754 1.0980 1.4733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.11 -0.05 0.14 0.02 0.00 -0.00 -0.09 2 6 -0.02 -0.00 0.03 -0.00 -0.02 -0.03 -0.01 0.03 0.09 3 6 0.01 -0.02 -0.00 -0.00 0.01 0.02 0.02 -0.07 0.03 4 6 0.01 -0.02 0.00 0.00 -0.01 0.02 0.02 -0.07 -0.03 5 6 -0.02 -0.00 -0.03 0.00 0.02 -0.03 -0.01 0.03 -0.09 6 6 -0.01 0.00 -0.11 0.05 -0.14 0.02 0.00 -0.00 0.09 7 1 -0.08 0.01 0.59 -0.01 0.64 -0.08 0.03 0.00 -0.17 8 6 0.04 -0.00 0.03 -0.00 0.03 -0.00 -0.00 -0.00 -0.03 9 1 -0.11 0.06 0.11 -0.04 -0.06 -0.02 -0.00 0.02 -0.02 10 1 0.04 -0.01 -0.10 0.02 -0.13 0.05 -0.01 -0.01 0.08 11 1 -0.10 0.03 -0.00 0.04 0.02 0.07 0.02 -0.00 0.09 12 1 0.04 0.01 0.19 -0.01 0.02 -0.08 0.04 0.04 0.41 13 1 -0.00 0.18 0.11 -0.02 0.10 0.08 -0.09 0.43 0.25 14 1 -0.00 0.18 -0.11 0.02 -0.10 0.08 -0.09 0.43 -0.25 15 1 0.04 0.01 -0.19 0.01 -0.02 -0.08 0.04 0.04 -0.41 16 6 0.04 -0.00 -0.03 0.00 -0.03 -0.00 -0.00 -0.00 0.03 17 1 -0.11 0.06 -0.11 0.04 0.06 -0.02 -0.00 0.02 0.02 18 1 0.04 -0.01 0.10 -0.02 0.13 0.05 -0.01 -0.01 -0.08 19 1 -0.10 0.03 0.00 -0.04 -0.02 0.07 0.02 -0.00 -0.09 20 1 -0.08 0.01 -0.59 0.01 -0.64 -0.08 0.03 0.00 0.17 34 35 36 B A A Frequencies -- 1434.3867 1438.4653 1460.9630 Red. masses -- 1.2364 1.2894 1.5783 Frc consts -- 1.4988 1.5719 1.9849 IR Inten -- 3.5412 1.4504 0.0291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.00 -0.00 0.02 -0.00 -0.02 0.02 2 6 0.00 -0.01 -0.01 0.01 -0.01 -0.04 0.02 -0.03 -0.09 3 6 -0.00 0.01 -0.00 -0.01 0.04 0.01 -0.03 0.12 0.01 4 6 -0.00 0.01 0.00 0.01 -0.04 0.01 0.03 -0.12 0.01 5 6 0.00 -0.01 0.01 -0.01 0.01 -0.04 -0.02 0.03 -0.09 6 6 -0.00 0.01 0.00 -0.00 0.00 0.02 0.00 0.02 0.02 7 1 0.00 -0.02 -0.01 -0.00 -0.00 -0.02 0.02 -0.08 0.00 8 6 0.04 -0.05 -0.08 0.04 -0.05 -0.07 -0.03 0.01 0.03 9 1 -0.22 0.29 0.17 -0.23 0.24 0.15 0.15 -0.06 -0.07 10 1 -0.01 0.24 0.32 -0.01 0.23 0.33 -0.00 -0.11 -0.17 11 1 -0.21 0.03 0.34 -0.23 0.04 0.29 0.15 -0.03 -0.11 12 1 -0.00 -0.01 -0.05 0.02 0.01 0.17 0.05 0.05 0.45 13 1 0.01 -0.06 -0.04 -0.02 0.12 0.10 -0.05 0.30 0.25 14 1 0.01 -0.06 0.04 0.02 -0.12 0.10 0.05 -0.30 0.25 15 1 -0.00 -0.01 0.05 -0.02 -0.01 0.17 -0.05 -0.05 0.45 16 6 0.04 -0.05 0.08 -0.04 0.05 -0.07 0.03 -0.01 0.03 17 1 -0.22 0.29 -0.17 0.23 -0.24 0.15 -0.15 0.06 -0.07 18 1 -0.01 0.24 -0.32 0.01 -0.23 0.33 0.00 0.11 -0.17 19 1 -0.21 0.03 -0.34 0.23 -0.04 0.29 -0.15 0.03 -0.11 20 1 0.00 -0.02 0.01 0.00 0.00 -0.02 -0.02 0.08 0.00 37 38 39 B A B Frequencies -- 1524.5214 1527.7614 1531.7244 Red. masses -- 1.0455 1.0607 1.0459 Frc consts -- 1.4316 1.4587 1.4458 IR Inten -- 6.8565 1.0510 6.4158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.00 0.03 0.01 -0.00 -0.02 -0.01 2 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 6 6 -0.01 0.00 -0.01 0.00 -0.03 0.01 -0.00 -0.02 0.01 7 1 -0.02 0.01 0.04 -0.01 0.05 -0.02 -0.01 0.03 0.00 8 6 -0.03 0.01 -0.02 -0.00 -0.03 0.02 -0.02 -0.03 0.01 9 1 0.05 0.32 0.09 0.37 0.06 -0.09 0.42 0.18 -0.06 10 1 0.02 -0.36 -0.06 -0.03 0.38 -0.32 -0.02 0.27 -0.37 11 1 0.41 -0.08 0.28 -0.29 0.05 0.12 -0.14 0.02 0.22 12 1 -0.00 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.01 13 1 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 14 1 0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 15 1 -0.00 -0.01 0.02 0.01 -0.00 -0.02 -0.01 0.00 0.01 16 6 -0.03 0.01 0.02 0.00 0.03 0.02 -0.02 -0.03 -0.01 17 1 0.05 0.32 -0.09 -0.37 -0.06 -0.09 0.42 0.18 0.06 18 1 0.02 -0.36 0.06 0.03 -0.38 -0.32 -0.02 0.27 0.37 19 1 0.41 -0.08 -0.28 0.29 -0.05 0.12 -0.14 0.02 -0.22 20 1 -0.02 0.01 -0.04 0.01 -0.05 -0.02 -0.01 0.03 -0.00 40 41 42 A A B Frequencies -- 1539.7181 1657.0547 1725.0437 Red. masses -- 1.0479 8.5211 5.7432 Frc consts -- 1.4637 13.7854 10.0694 IR Inten -- 2.7041 1.0844 0.2012 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 0.03 -0.04 0.00 0.01 -0.05 2 6 -0.00 0.00 0.01 -0.01 -0.18 0.36 -0.01 -0.13 0.30 3 6 0.00 -0.01 0.00 -0.04 0.31 -0.28 -0.01 0.17 -0.28 4 6 -0.00 0.01 0.00 0.04 -0.31 -0.28 -0.01 0.17 0.28 5 6 0.00 -0.00 0.01 0.01 0.18 0.36 -0.01 -0.13 -0.30 6 6 -0.01 -0.00 -0.01 -0.01 -0.03 -0.04 0.00 0.01 0.05 7 1 -0.02 -0.01 0.04 0.00 0.07 -0.04 -0.00 -0.02 0.01 8 6 -0.03 -0.01 -0.02 -0.00 0.01 -0.01 0.00 -0.00 0.00 9 1 0.16 0.41 0.09 0.01 0.01 -0.02 0.00 -0.00 0.01 10 1 0.00 -0.20 -0.15 -0.00 0.02 0.02 0.01 -0.00 -0.02 11 1 0.30 -0.06 0.37 -0.04 0.02 0.06 -0.00 0.00 -0.00 12 1 -0.00 -0.01 -0.03 -0.10 0.20 -0.24 0.09 -0.15 0.26 13 1 0.00 -0.02 -0.02 -0.07 0.18 -0.05 0.10 -0.42 -0.00 14 1 -0.00 0.02 -0.02 0.07 -0.18 -0.05 0.10 -0.42 0.00 15 1 0.00 0.01 -0.03 0.10 -0.20 -0.24 0.09 -0.15 -0.26 16 6 0.03 0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.00 -0.00 17 1 -0.16 -0.41 0.09 -0.01 -0.01 -0.02 0.00 -0.00 -0.01 18 1 -0.00 0.20 -0.15 0.00 -0.02 0.02 0.01 -0.00 0.02 19 1 -0.30 0.06 0.37 0.04 -0.02 0.06 -0.00 0.00 0.00 20 1 0.02 0.01 0.04 -0.00 -0.07 -0.04 -0.00 -0.02 -0.01 43 44 45 A B B Frequencies -- 2936.5341 2951.3072 3043.5789 Red. masses -- 1.0778 1.0834 1.0360 Frc consts -- 5.4762 5.5599 5.6545 IR Inten -- 2.5198 61.2293 32.1960 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.00 -0.06 -0.01 0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.06 -0.01 -0.00 -0.06 -0.01 -0.00 -0.00 -0.00 -0.00 7 1 0.70 0.06 0.07 0.70 0.06 0.07 0.02 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 9 1 -0.01 0.01 -0.02 -0.00 0.01 -0.01 -0.11 0.12 -0.29 10 1 -0.02 0.00 0.00 -0.05 -0.01 -0.01 0.46 0.05 0.02 11 1 -0.01 -0.02 0.00 -0.00 -0.02 0.00 -0.10 -0.40 0.02 12 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 13 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.02 -0.02 17 1 0.01 -0.01 -0.02 -0.00 0.01 0.01 -0.11 0.12 0.29 18 1 0.02 -0.00 0.00 -0.05 -0.01 0.01 0.46 0.05 -0.02 19 1 0.01 0.02 0.00 -0.00 -0.02 -0.00 -0.10 -0.40 -0.02 20 1 -0.70 -0.06 0.07 0.70 0.06 -0.07 0.02 0.00 -0.00 46 47 48 A A B Frequencies -- 3046.1207 3105.4416 3106.3190 Red. masses -- 1.0375 1.1022 1.1020 Frc consts -- 5.6718 6.2628 6.2648 IR Inten -- 25.6718 0.1501 64.4297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.01 -0.00 0.00 0.03 -0.00 0.00 0.05 0.01 0.00 8 6 -0.02 0.02 0.02 -0.05 -0.05 -0.00 -0.05 -0.05 0.00 9 1 -0.10 0.11 -0.26 -0.01 -0.01 0.00 -0.02 -0.00 -0.02 10 1 0.48 0.05 0.02 0.46 0.03 0.02 0.46 0.03 0.02 11 1 -0.10 -0.41 0.02 0.11 0.52 -0.02 0.11 0.52 -0.02 12 1 -0.00 0.02 0.00 0.00 -0.02 -0.00 0.00 -0.02 -0.00 13 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 0.00 -0.02 0.00 -0.00 0.02 -0.00 0.00 -0.02 0.00 16 6 0.02 -0.02 0.02 0.05 0.05 -0.00 -0.05 -0.05 -0.00 17 1 0.10 -0.11 -0.26 0.01 0.01 0.00 -0.02 -0.00 0.02 18 1 -0.48 -0.05 0.02 -0.46 -0.03 0.02 0.46 0.03 -0.02 19 1 0.10 0.41 0.02 -0.11 -0.52 -0.02 0.11 0.52 0.02 20 1 0.01 0.00 0.00 -0.03 0.00 0.00 0.05 0.01 -0.00 49 50 51 B A B Frequencies -- 3118.6569 3128.5097 3159.1556 Red. masses -- 1.1017 1.0995 1.0841 Frc consts -- 6.3133 6.3402 6.3748 IR Inten -- 25.6847 38.5345 8.2636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.05 0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.03 4 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 -0.03 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.05 -0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 1 0.03 0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 8 6 -0.03 0.03 -0.05 -0.03 0.03 -0.05 0.00 -0.00 0.00 9 1 0.20 -0.22 0.55 0.20 -0.23 0.56 -0.00 0.00 -0.01 10 1 0.26 0.03 0.00 0.22 0.03 0.00 -0.00 -0.00 0.00 11 1 -0.06 -0.19 -0.00 -0.05 -0.19 -0.00 0.00 0.02 0.00 12 1 -0.00 0.02 0.00 -0.00 0.01 0.00 -0.12 0.57 0.00 13 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.08 -0.18 0.35 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.08 -0.18 -0.35 15 1 -0.00 0.02 -0.00 0.00 -0.01 0.00 -0.12 0.57 -0.00 16 6 -0.03 0.03 0.05 0.03 -0.03 -0.05 0.00 -0.00 -0.00 17 1 0.20 -0.22 -0.55 -0.20 0.23 0.56 -0.00 0.00 0.01 18 1 0.26 0.03 -0.00 -0.22 -0.03 0.00 -0.00 -0.00 -0.00 19 1 -0.06 -0.19 0.00 0.05 0.19 -0.00 0.00 0.02 -0.00 20 1 0.03 0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 52 53 54 A B A Frequencies -- 3163.2618 3181.6872 3194.3633 Red. masses -- 1.0863 1.0955 1.0978 Frc consts -- 6.4044 6.5338 6.5997 IR Inten -- 1.7945 50.0895 34.1037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.01 0.05 -0.00 -0.01 0.04 -0.00 0.00 -0.03 0.00 3 6 0.00 -0.01 -0.02 -0.01 0.02 0.05 0.01 -0.02 -0.05 4 6 -0.00 0.01 -0.02 -0.01 0.02 -0.05 -0.01 0.02 -0.05 5 6 0.01 -0.05 -0.00 -0.01 0.04 0.00 -0.00 0.03 0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 8 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 0.01 0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 12 1 -0.13 0.63 0.00 0.08 -0.39 -0.00 0.06 -0.28 -0.00 13 1 0.05 -0.13 0.25 0.11 -0.26 0.51 0.12 -0.29 0.56 14 1 -0.05 0.13 0.25 0.11 -0.26 -0.51 -0.12 0.29 0.56 15 1 0.13 -0.63 0.00 0.08 -0.39 0.00 -0.06 0.28 -0.00 16 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.01 -0.02 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 20 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 108.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 645.928268 848.195997 1417.245488 X -0.000000 -0.195636 0.980677 Y 0.000000 0.980677 0.195636 Z 1.000000 -0.000000 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) 0.13409 0.10212 0.06111 Rotational constants (GHZ): 2.79403 2.12774 1.27341 Zero-point vibrational energy 469895.2 (Joules/Mol) 112.30764 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 97.10 295.26 310.47 321.41 442.08 (Kelvin) 520.35 606.41 611.98 648.97 816.69 861.41 1017.38 1103.89 1179.63 1183.37 1340.80 1358.93 1399.92 1403.77 1417.59 1451.47 1523.86 1608.71 1610.70 1637.15 1673.36 1751.46 1780.53 1855.29 1914.79 1921.85 1997.45 2025.73 2063.76 2069.63 2102.00 2193.45 2198.11 2203.81 2215.31 2384.13 2481.95 4225.02 4246.27 4379.03 4382.69 4468.04 4469.30 4487.05 4501.23 4545.32 4551.23 4577.74 4595.98 Zero-point correction= 0.178974 (Hartree/Particle) Thermal correction to Energy= 0.186981 Thermal correction to Enthalpy= 0.187925 Thermal correction to Gibbs Free Energy= 0.147500 Sum of electronic and zero-point Energies= -311.867865 Sum of electronic and thermal Energies= -311.859857 Sum of electronic and thermal Enthalpies= -311.858913 Sum of electronic and thermal Free Energies= -311.899339 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 117.332 31.110 85.083 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.950 Rotational 0.889 2.981 26.765 Vibrational 115.555 25.148 18.368 Vibration 1 0.598 1.970 4.225 Vibration 2 0.640 1.832 2.086 Vibration 3 0.645 1.817 1.994 Vibration 4 0.649 1.805 1.931 Vibration 5 0.697 1.660 1.377 Vibration 6 0.736 1.551 1.115 Vibration 7 0.784 1.424 0.887 Vibration 8 0.787 1.415 0.874 Vibration 9 0.810 1.359 0.793 Vibration 10 0.924 1.101 0.509 Vibration 11 0.957 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.142858D-67 -67.845096 -156.219106 Total V=0 0.299904D+15 14.476982 33.334483 Vib (Bot) 0.205055D-80 -80.688130 -185.791285 Vib (Bot) 1 0.305697D+01 0.485291 1.117423 Vib (Bot) 2 0.969670D+00 -0.013376 -0.030800 Vib (Bot) 3 0.918252D+00 -0.037038 -0.085283 Vib (Bot) 4 0.884206D+00 -0.053447 -0.123065 Vib (Bot) 5 0.616382D+00 -0.210150 -0.483888 Vib (Bot) 6 0.506244D+00 -0.295640 -0.680737 Vib (Bot) 7 0.416132D+00 -0.380769 -0.876753 Vib (Bot) 8 0.411122D+00 -0.386029 -0.888865 Vib (Bot) 9 0.379866D+00 -0.420369 -0.967936 Vib (Bot) 10 0.271774D+00 -0.565792 -1.302784 Vib (Bot) 11 0.249731D+00 -0.602527 -1.387370 Vib (V=0) 0.430475D+02 1.633948 3.762304 Vib (V=0) 1 0.359759D+01 0.556011 1.280263 Vib (V=0) 2 0.159099D+01 0.201667 0.464356 Vib (V=0) 3 0.154556D+01 0.189085 0.435384 Vib (V=0) 4 0.151579D+01 0.180638 0.415934 Vib (V=0) 5 0.129368D+01 0.111827 0.257490 Vib (V=0) 6 0.121154D+01 0.083336 0.191889 Vib (V=0) 7 0.115051D+01 0.060891 0.140207 Vib (V=0) 8 0.114732D+01 0.059684 0.137428 Vib (V=0) 9 0.112793D+01 0.052283 0.120386 Vib (V=0) 10 0.106909D+01 0.029013 0.066806 Vib (V=0) 11 0.105890D+01 0.024854 0.057228 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441729D+08 7.645156 17.603621 Rotational 0.157717D+06 5.197878 11.968557 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019802 -0.000008642 0.000032471 2 6 0.000012814 -0.000005045 -0.000054228 3 6 -0.000046788 -0.000016177 0.000045819 4 6 0.000063310 0.000020132 -0.000011693 5 6 -0.000050534 -0.000003984 -0.000023680 6 6 0.000036782 0.000012706 0.000002601 7 1 -0.000004151 -0.000007250 0.000001706 8 6 -0.000021386 0.000003891 0.000005614 9 1 -0.000009103 -0.000006893 0.000000987 10 1 0.000002185 0.000006219 -0.000002737 11 1 0.000003724 -0.000000781 0.000002960 12 1 0.000007085 0.000005623 0.000003853 13 1 0.000002335 -0.000022610 0.000004925 14 1 0.000000331 0.000023248 0.000000581 15 1 -0.000000927 -0.000004149 0.000008865 16 6 0.000018057 -0.000004688 -0.000012489 17 1 0.000005829 0.000006110 -0.000007749 18 1 -0.000002929 -0.000006397 0.000001201 19 1 -0.000000098 0.000001649 0.000004529 20 1 0.000003263 0.000007037 -0.000003539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063310 RMS 0.000018816 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048935 RMS 0.000009965 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 --- 0.00126 0.00244 0.00297 0.00750 0.01201 Eigenvalues --- 0.01701 0.01766 0.02503 0.02644 0.03484 Eigenvalues --- 0.03641 0.04334 0.04558 0.04621 0.04785 Eigenvalues --- 0.04840 0.05013 0.05158 0.05914 0.10975 Eigenvalues --- 0.11220 0.11943 0.12239 0.12436 0.12553 Eigenvalues --- 0.12562 0.13690 0.14134 0.14971 0.15674 Eigenvalues --- 0.16594 0.18092 0.18161 0.18924 0.24916 Eigenvalues --- 0.26324 0.28151 0.29118 0.29531 0.31292 Eigenvalues --- 0.31737 0.33094 0.33504 0.33541 0.33720 Eigenvalues --- 0.33970 0.34631 0.34866 0.35473 0.35528 Eigenvalues --- 0.35870 0.35882 0.56639 0.57581 Angle between quadratic step and forces= 68.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042877 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.49D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86787 -0.00002 0.00000 -0.00013 -0.00013 2.86773 R2 2.93112 -0.00002 0.00000 -0.00004 -0.00004 2.93109 R3 2.90439 -0.00001 0.00000 -0.00004 -0.00004 2.90435 R4 2.09131 0.00001 0.00000 0.00004 0.00004 2.09135 R5 2.53621 0.00001 0.00000 0.00003 0.00003 2.53624 R6 2.05774 0.00000 0.00000 0.00002 0.00002 2.05777 R7 2.76760 0.00005 0.00000 0.00017 0.00017 2.76776 R8 2.05551 0.00000 0.00000 -0.00001 -0.00001 2.05550 R9 2.53621 0.00001 0.00000 0.00003 0.00003 2.53624 R10 2.05551 0.00000 0.00000 -0.00001 -0.00001 2.05550 R11 2.86787 -0.00002 0.00000 -0.00013 -0.00013 2.86773 R12 2.05774 0.00000 0.00000 0.00002 0.00002 2.05777 R13 2.09131 0.00001 0.00000 0.00004 0.00004 2.09135 R14 2.90439 -0.00001 0.00000 -0.00004 -0.00004 2.90435 R15 2.06845 0.00001 0.00000 0.00001 0.00001 2.06847 R16 2.07326 0.00001 0.00000 0.00002 0.00002 2.07328 R17 2.07209 0.00000 0.00000 0.00001 0.00001 2.07210 R18 2.06845 0.00001 0.00000 0.00001 0.00001 2.06847 R19 2.07326 0.00001 0.00000 0.00002 0.00002 2.07328 R20 2.07209 0.00000 0.00000 0.00001 0.00001 2.07210 A1 1.94372 0.00000 0.00000 -0.00000 -0.00000 1.94372 A2 1.93902 0.00002 0.00000 0.00026 0.00026 1.93928 A3 1.86317 -0.00000 0.00000 -0.00008 -0.00008 1.86308 A4 1.96290 -0.00002 0.00000 -0.00007 -0.00007 1.96283 A5 1.87195 0.00000 0.00000 -0.00007 -0.00007 1.87188 A6 1.87770 0.00000 0.00000 -0.00004 -0.00004 1.87765 A7 2.12305 0.00001 0.00000 0.00006 0.00006 2.12310 A8 2.05317 0.00000 0.00000 0.00005 0.00005 2.05322 A9 2.10491 -0.00001 0.00000 -0.00012 -0.00012 2.10478 A10 2.10041 -0.00002 0.00000 -0.00005 -0.00005 2.10036 A11 2.10835 0.00001 0.00000 0.00003 0.00003 2.10838 A12 2.07425 0.00001 0.00000 0.00002 0.00002 2.07426 A13 2.10041 -0.00002 0.00000 -0.00005 -0.00005 2.10036 A14 2.07425 0.00001 0.00000 0.00002 0.00002 2.07426 A15 2.10835 0.00001 0.00000 0.00003 0.00003 2.10838 A16 2.12305 0.00001 0.00000 0.00006 0.00006 2.12310 A17 2.10491 -0.00001 0.00000 -0.00012 -0.00012 2.10478 A18 2.05317 0.00000 0.00000 0.00005 0.00005 2.05322 A19 1.94372 0.00000 0.00000 -0.00000 -0.00000 1.94372 A20 1.87195 0.00000 0.00000 -0.00007 -0.00007 1.87188 A21 1.96290 -0.00002 0.00000 -0.00007 -0.00007 1.96283 A22 1.86317 -0.00000 0.00000 -0.00008 -0.00008 1.86308 A23 1.93902 0.00002 0.00000 0.00026 0.00026 1.93928 A24 1.87770 0.00000 0.00000 -0.00004 -0.00004 1.87765 A25 1.95469 -0.00001 0.00000 -0.00009 -0.00009 1.95461 A26 1.93411 0.00001 0.00000 0.00007 0.00007 1.93418 A27 1.93261 -0.00000 0.00000 -0.00003 -0.00003 1.93258 A28 1.88533 0.00000 0.00000 0.00005 0.00005 1.88538 A29 1.87533 0.00001 0.00000 0.00001 0.00001 1.87534 A30 1.87887 -0.00000 0.00000 -0.00001 -0.00001 1.87885 A31 1.95469 -0.00001 0.00000 -0.00009 -0.00009 1.95461 A32 1.93411 0.00001 0.00000 0.00007 0.00007 1.93418 A33 1.93261 -0.00000 0.00000 -0.00003 -0.00003 1.93258 A34 1.88533 0.00000 0.00000 0.00005 0.00005 1.88538 A35 1.87533 0.00001 0.00000 0.00001 0.00001 1.87534 A36 1.87887 -0.00000 0.00000 -0.00001 -0.00001 1.87885 D1 0.51567 0.00000 0.00000 0.00016 0.00016 0.51582 D2 -2.69453 0.00000 0.00000 -0.00018 -0.00018 -2.69471 D3 2.71848 -0.00001 0.00000 0.00025 0.00025 2.71873 D4 -0.49172 -0.00001 0.00000 -0.00008 -0.00008 -0.49180 D5 -1.52233 -0.00000 0.00000 0.00029 0.00029 -1.52204 D6 1.55066 -0.00000 0.00000 -0.00005 -0.00005 1.55061 D7 -0.71156 0.00000 0.00000 -0.00006 -0.00006 -0.71162 D8 1.32108 0.00000 0.00000 -0.00020 -0.00020 1.32088 D9 -2.90115 -0.00001 0.00000 -0.00034 -0.00034 -2.90150 D10 -2.90115 -0.00001 0.00000 -0.00034 -0.00034 -2.90150 D11 -0.86851 -0.00001 0.00000 -0.00049 -0.00049 -0.86900 D12 1.19244 -0.00002 0.00000 -0.00063 -0.00063 1.19181 D13 1.32108 0.00000 0.00000 -0.00020 -0.00020 1.32088 D14 -2.92947 0.00000 0.00000 -0.00035 -0.00035 -2.92981 D15 -0.86851 -0.00001 0.00000 -0.00049 -0.00049 -0.86900 D16 3.02817 -0.00000 0.00000 -0.00061 -0.00061 3.02756 D17 -1.14842 0.00000 0.00000 -0.00055 -0.00055 -1.14897 D18 0.93533 0.00000 0.00000 -0.00054 -0.00054 0.93478 D19 -1.06286 0.00000 0.00000 -0.00047 -0.00047 -1.06333 D20 1.04374 0.00000 0.00000 -0.00041 -0.00041 1.04332 D21 3.12748 0.00000 0.00000 -0.00040 -0.00040 3.12708 D22 0.99469 -0.00001 0.00000 -0.00063 -0.00063 0.99407 D23 3.10130 -0.00001 0.00000 -0.00057 -0.00057 3.10072 D24 -1.09815 -0.00000 0.00000 -0.00056 -0.00056 -1.09871 D25 -0.03633 -0.00001 0.00000 -0.00032 -0.00032 -0.03665 D26 3.08490 -0.00001 0.00000 -0.00070 -0.00070 3.08420 D27 -3.10731 -0.00001 0.00000 0.00002 0.00002 -3.10729 D28 0.01392 -0.00001 0.00000 -0.00036 -0.00036 0.01356 D29 -0.23346 0.00001 0.00000 0.00041 0.00041 -0.23305 D30 2.92810 0.00001 0.00000 0.00078 0.00078 2.92887 D31 2.92810 0.00001 0.00000 0.00078 0.00078 2.92887 D32 -0.19353 0.00001 0.00000 0.00115 0.00115 -0.19238 D33 -0.03633 -0.00001 0.00000 -0.00032 -0.00032 -0.03665 D34 -3.10731 -0.00001 0.00000 0.00002 0.00002 -3.10729 D35 3.08490 -0.00001 0.00000 -0.00070 -0.00070 3.08420 D36 0.01392 -0.00001 0.00000 -0.00036 -0.00036 0.01356 D37 0.51567 0.00000 0.00000 0.00016 0.00016 0.51582 D38 -1.52233 -0.00000 0.00000 0.00029 0.00029 -1.52204 D39 2.71848 -0.00001 0.00000 0.00025 0.00025 2.71873 D40 -2.69453 0.00000 0.00000 -0.00018 -0.00018 -2.69471 D41 1.55066 -0.00000 0.00000 -0.00005 -0.00005 1.55061 D42 -0.49172 -0.00001 0.00000 -0.00008 -0.00008 -0.49180 D43 -1.06286 0.00000 0.00000 -0.00047 -0.00047 -1.06333 D44 1.04374 0.00000 0.00000 -0.00041 -0.00041 1.04332 D45 3.12748 0.00000 0.00000 -0.00040 -0.00040 3.12708 D46 3.02817 -0.00000 0.00000 -0.00061 -0.00061 3.02756 D47 -1.14842 0.00000 0.00000 -0.00055 -0.00055 -1.14897 D48 0.93533 0.00000 0.00000 -0.00054 -0.00054 0.93478 D49 0.99469 -0.00001 0.00000 -0.00063 -0.00063 0.99407 D50 3.10130 -0.00001 0.00000 -0.00057 -0.00057 3.10072 D51 -1.09815 -0.00000 0.00000 -0.00056 -0.00056 -1.09871 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001883 0.001800 NO RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-6.345021D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5175 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5511 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5369 -DE/DX = 0.0 ! ! R4 R(1,20) 1.1067 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3421 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0889 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4646 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0877 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3421 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0877 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5175 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0889 -DE/DX = 0.0 ! ! R13 R(6,7) 1.1067 -DE/DX = 0.0 ! ! R14 R(6,8) 1.5369 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0946 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0971 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0965 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0946 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0971 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0965 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3668 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1128 -DE/DX = 0.0 ! ! A3 A(2,1,20) 106.7468 -DE/DX = 0.0 ! ! A4 A(6,1,16) 112.4618 -DE/DX = 0.0 ! ! A5 A(6,1,20) 107.2509 -DE/DX = 0.0 ! ! A6 A(16,1,20) 107.5816 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6448 -DE/DX = 0.0 ! ! A8 A(1,2,15) 117.6406 -DE/DX = 0.0 ! ! A9 A(3,2,15) 120.5953 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3418 -DE/DX = 0.0 ! ! A11 A(2,3,14) 120.8012 -DE/DX = 0.0 ! ! A12 A(4,3,14) 118.8465 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3418 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.8465 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.8012 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.6448 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.5953 -DE/DX = 0.0 ! ! A18 A(6,5,12) 117.6406 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.3668 -DE/DX = 0.0 ! ! A20 A(1,6,7) 107.2509 -DE/DX = 0.0 ! ! A21 A(1,6,8) 112.4618 -DE/DX = 0.0 ! ! A22 A(5,6,7) 106.7468 -DE/DX = 0.0 ! ! A23 A(5,6,8) 111.1128 -DE/DX = 0.0 ! ! A24 A(7,6,8) 107.5816 -DE/DX = 0.0 ! ! A25 A(6,8,9) 111.9908 -DE/DX = 0.0 ! ! A26 A(6,8,10) 110.8205 -DE/DX = 0.0 ! ! A27 A(6,8,11) 110.7288 -DE/DX = 0.0 ! ! A28 A(9,8,10) 108.0242 -DE/DX = 0.0 ! ! A29 A(9,8,11) 107.4489 -DE/DX = 0.0 ! ! A30 A(10,8,11) 107.6504 -DE/DX = 0.0 ! ! A31 A(1,16,17) 111.9908 -DE/DX = 0.0 ! ! A32 A(1,16,18) 110.8205 -DE/DX = 0.0 ! ! A33 A(1,16,19) 110.7288 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.0242 -DE/DX = 0.0 ! ! A35 A(17,16,19) 107.4489 -DE/DX = 0.0 ! ! A36 A(18,16,19) 107.6504 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 29.5545 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -154.3953 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 155.7718 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) -28.178 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -87.2066 -DE/DX = 0.0 ! ! D6 D(20,1,2,15) 88.8436 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -40.7727 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 75.6807 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -166.2436 -DE/DX = 0.0 ! ! D10 D(16,1,6,5) -166.2436 -DE/DX = 0.0 ! ! D11 D(16,1,6,7) -49.7902 -DE/DX = 0.0 ! ! D12 D(16,1,6,8) 68.2856 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) 75.6807 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) -167.8659 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) -49.7902 -DE/DX = 0.0 ! ! D16 D(2,1,16,17) 173.4664 -DE/DX = 0.0 ! ! D17 D(2,1,16,18) -65.8311 -DE/DX = 0.0 ! ! D18 D(2,1,16,19) 53.5592 -DE/DX = 0.0 ! ! D19 D(6,1,16,17) -60.9245 -DE/DX = 0.0 ! ! D20 D(6,1,16,18) 59.778 -DE/DX = 0.0 ! ! D21 D(6,1,16,19) 179.1683 -DE/DX = 0.0 ! ! D22 D(20,1,16,17) 56.956 -DE/DX = 0.0 ! ! D23 D(20,1,16,18) 177.6585 -DE/DX = 0.0 ! ! D24 D(20,1,16,19) -62.9512 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -2.0999 -DE/DX = 0.0 ! ! D26 D(1,2,3,14) 176.7119 -DE/DX = 0.0 ! ! D27 D(15,2,3,4) -178.0348 -DE/DX = 0.0 ! ! D28 D(15,2,3,14) 0.777 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -13.3531 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) 167.8121 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 167.8121 -DE/DX = 0.0 ! ! D32 D(14,3,4,13) -11.0227 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) -2.0999 -DE/DX = 0.0 ! ! D34 D(3,4,5,12) -178.0348 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 176.7119 -DE/DX = 0.0 ! ! D36 D(13,4,5,12) 0.777 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 29.5545 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -87.2066 -DE/DX = 0.0 ! ! D39 D(4,5,6,8) 155.7718 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) -154.3953 -DE/DX = 0.0 ! ! D41 D(12,5,6,7) 88.8436 -DE/DX = 0.0 ! ! D42 D(12,5,6,8) -28.178 -DE/DX = 0.0 ! ! D43 D(1,6,8,9) -60.9245 -DE/DX = 0.0 ! ! D44 D(1,6,8,10) 59.778 -DE/DX = 0.0 ! ! D45 D(1,6,8,11) 179.1683 -DE/DX = 0.0 ! ! D46 D(5,6,8,9) 173.4664 -DE/DX = 0.0 ! ! D47 D(5,6,8,10) -65.8311 -DE/DX = 0.0 ! ! D48 D(5,6,8,11) 53.5592 -DE/DX = 0.0 ! ! D49 D(7,6,8,9) 56.956 -DE/DX = 0.0 ! ! D50 D(7,6,8,10) 177.6585 -DE/DX = 0.0 ! ! D51 D(7,6,8,11) -62.9512 -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 0.123103D+00 0.312897D+00 0.104371D+01 x -0.533555D-01 -0.135616D+00 -0.452367D+00 y -0.127709D-01 -0.324603D-01 -0.108276D+00 z -0.110202D+00 -0.280106D+00 -0.934333D+00 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 0.792812D+02 0.117483D+02 0.130717D+02 aniso 0.410482D+02 0.608272D+01 0.676793D+01 xx 0.918560D+02 0.136116D+02 0.151450D+02 yx 0.104781D+01 0.155269D+00 0.172761D+00 yy 0.524675D+02 0.777488D+01 0.865072D+01 zx 0.121449D+01 0.179970D+00 0.200243D+00 zy 0.437702D+01 0.648607D+00 0.721672D+00 zz 0.935200D+02 0.138582D+02 0.154194D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00376562 -0.01796685 -0.08143038 6 -1.32392893 0.44502207 -2.58492169 6 -0.02962979 0.62252068 -4.75877506 6 2.73297007 0.45629341 -4.75877506 6 4.02726920 0.63379202 -2.58492169 6 2.70710589 1.09678093 -0.08143038 1 2.52553485 3.16943898 0.13000127 6 4.30674778 0.12503205 2.13946094 1 3.48495864 0.63531754 3.96778641 1 4.48608584 -1.93931042 2.07058073 1 6.21731274 0.92427032 2.07223624 1 6.08406965 0.57157248 -2.58228587 1 3.71241333 0.22309612 -6.55082181 1 -1.00907305 0.85571796 -6.55082181 1 -3.38072938 0.50724160 -2.58228587 6 -1.60340750 0.95378203 2.13946094 1 -0.78161837 0.44349655 3.96778641 1 -1.78274557 3.01812450 2.07058073 1 -3.51397246 0.15454376 2.07223624 1 0.17780542 -2.09062490 0.13000127 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.123103D+00 0.312897D+00 0.104371D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.123103D+00 0.312897D+00 0.104371D+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 0.792812D+02 0.117483D+02 0.130717D+02 aniso 0.410482D+02 0.608272D+01 0.676793D+01 xx 0.912432D+02 0.135208D+02 0.150440D+02 yx 0.333767D-01 0.494592D-02 0.550308D-02 yy 0.519850D+02 0.770339D+01 0.857118D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.946152D+02 0.140205D+02 0.155999D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C8H12\BESSELMAN\21-Jan-2021\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C8H12 R,R-5,6-dimethyl-1,3-cyclohexadiene\\0,1\C,0.0166558321,0.013 9712509,0.0384525225\C,-0.0326949087,-0.0756311046,1.5526106776\C,1.08 51449302,-0.065936474,2.2952968873\C,2.4000581312,-0.0131559155,1.6525 519884\C,2.5207244151,-0.2421392822,0.3356431217\C,1.3229910935,-0.606 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SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 12 minutes 56.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 5.2 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 05:58:31 2021.